USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=13 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 179:sc= 0.904 USER MOD Set 1.2: A 39 CYS SG : rot -62:sc= 0.713 USER MOD Set 1.3: A 44 HIS : no HE2:sc= -1.62 K(o=0.42,f=-4.3!) USER MOD Set 1.4: A 49 CYS SG : rot 103:sc= 0.424 USER MOD Set 2.1: A 15 CYS SG : rot 170:sc= 0.366 USER MOD Set 2.2: A 17 ASN : amide:sc= -0.107 X(o=-0.39,f=-0.88) USER MOD Set 2.3: A 18 CYS SG : rot -53:sc= -0.161 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -0.6 K(o=-0.39,f=-7.9) USER MOD Set 2.5: A 28 CYS SG : rot 154:sc= 0.108 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -145:sc= 0 (180deg=-0.713) USER MOD Single : A 27 ASN : amide:sc= -0.535 X(o=-0.54,f=-0.15) USER MOD Single : A 38 LYS NZ :NH3+ -176:sc= 0.391 (180deg=0.326) USER MOD Single : A 41 LYS NZ :NH3+ 169:sc= -0.883 (180deg=-1.13) USER MOD Single : A 45 GLN : amide:sc= -2.1 K(o=-2.1,f=-8!) USER MOD Single : A 46 MET CE :methyl 149:sc= -0.716! (180deg=-2.49!) USER MOD Single : A 47 LYS NZ :NH3+ 146:sc= 0.453 (180deg=0.0759) USER MOD ----------------------------------------------------------------- ATOM 263 N CYS A 15 -1.759 -5.763 0.486 1.00 0.00 N ATOM 264 CA CYS A 15 -1.669 -6.961 -0.356 1.00 0.00 C ATOM 265 C CYS A 15 -0.508 -7.832 0.108 1.00 0.00 C ATOM 266 O CYS A 15 0.664 -7.473 -0.057 1.00 0.00 O ATOM 267 CB CYS A 15 -1.543 -6.565 -1.823 1.00 0.00 C ATOM 268 SG CYS A 15 -1.722 -7.918 -3.005 1.00 0.00 S ATOM 0 HA CYS A 15 -2.582 -7.549 -0.258 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.296 -5.809 -2.044 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.569 -6.099 -1.974 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.817 -7.434 -4.208 1.00 0.00 H new ATOM 273 N PHE A 16 -0.834 -9.087 0.395 1.00 0.00 N ATOM 274 CA PHE A 16 0.159 -10.040 0.878 1.00 0.00 C ATOM 275 C PHE A 16 1.199 -10.323 -0.196 1.00 0.00 C ATOM 276 O PHE A 16 2.235 -10.939 0.080 1.00 0.00 O ATOM 277 CB PHE A 16 -0.487 -11.373 1.344 1.00 0.00 C ATOM 278 CG PHE A 16 0.504 -12.361 1.880 1.00 0.00 C ATOM 279 CD1 PHE A 16 1.064 -12.092 3.133 1.00 0.00 C ATOM 280 CD2 PHE A 16 0.829 -13.552 1.230 1.00 0.00 C ATOM 281 CE1 PHE A 16 2.007 -12.940 3.690 1.00 0.00 C ATOM 282 CE2 PHE A 16 1.781 -14.422 1.773 1.00 0.00 C ATOM 283 CZ PHE A 16 2.387 -14.092 2.997 1.00 0.00 C ATOM 0 H PHE A 16 -1.776 -9.468 0.302 1.00 0.00 H new ATOM 0 HA PHE A 16 0.643 -9.582 1.741 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.228 -11.159 2.114 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.019 -11.822 0.506 1.00 0.00 H new ATOM 0 HD1 PHE A 16 0.756 -11.210 3.675 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.342 -13.805 0.300 1.00 0.00 H new ATOM 0 HE1 PHE A 16 2.444 -12.713 4.651 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.046 -15.334 1.259 1.00 0.00 H new ATOM 0 HZ PHE A 16 3.153 -14.734 3.406 1.00 0.00 H new ATOM 293 N ASN A 17 0.830 -10.072 -1.445 1.00 0.00 N ATOM 294 CA ASN A 17 1.529 -10.677 -2.584 1.00 0.00 C ATOM 295 C ASN A 17 2.612 -9.730 -3.087 1.00 0.00 C ATOM 296 O ASN A 17 3.715 -10.154 -3.430 1.00 0.00 O ATOM 297 CB ASN A 17 0.524 -11.101 -3.656 1.00 0.00 C ATOM 298 CG ASN A 17 1.145 -11.931 -4.762 1.00 0.00 C ATOM 299 OD1 ASN A 17 1.319 -13.154 -4.607 1.00 0.00 O ATOM 300 ND2 ASN A 17 1.791 -11.235 -5.710 1.00 0.00 N ATOM 0 H ASN A 17 0.056 -9.458 -1.700 1.00 0.00 H new ATOM 0 HA ASN A 17 2.039 -11.590 -2.277 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.277 -11.673 -3.188 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.069 -10.211 -4.090 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.448 -11.707 -6.331 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.625 -10.234 -5.810 1.00 0.00 H new ATOM 307 N CYS A 18 2.179 -8.509 -3.411 1.00 0.00 N ATOM 308 CA CYS A 18 3.078 -7.516 -3.978 1.00 0.00 C ATOM 309 C CYS A 18 3.647 -6.615 -2.893 1.00 0.00 C ATOM 310 O CYS A 18 4.646 -5.925 -3.093 1.00 0.00 O ATOM 311 CB CYS A 18 2.409 -6.726 -5.098 1.00 0.00 C ATOM 312 SG CYS A 18 0.891 -5.870 -4.635 1.00 0.00 S ATOM 0 H CYS A 18 1.217 -8.191 -3.289 1.00 0.00 H new ATOM 0 HA CYS A 18 3.918 -8.042 -4.432 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.120 -5.992 -5.477 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.187 -7.408 -5.919 1.00 0.00 H new ATOM 0 HG CYS A 18 0.071 -6.711 -4.078 1.00 0.00 H new ATOM 317 N GLY A 19 2.931 -6.542 -1.773 1.00 0.00 N ATOM 318 CA GLY A 19 3.330 -5.686 -0.669 1.00 0.00 C ATOM 319 C GLY A 19 2.474 -4.424 -0.622 1.00 0.00 C ATOM 320 O GLY A 19 2.536 -3.658 0.344 1.00 0.00 O ATOM 0 H GLY A 19 2.072 -7.067 -1.610 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.235 -6.230 0.271 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.380 -5.414 -0.775 1.00 0.00 H new ATOM 324 N LYS A 20 1.871 -4.097 -1.758 1.00 0.00 N ATOM 325 CA LYS A 20 1.327 -2.755 -1.979 1.00 0.00 C ATOM 326 C LYS A 20 0.007 -2.591 -1.243 1.00 0.00 C ATOM 327 O LYS A 20 -0.876 -3.445 -1.317 1.00 0.00 O ATOM 328 CB LYS A 20 1.102 -2.511 -3.477 1.00 0.00 C ATOM 329 CG LYS A 20 2.370 -2.680 -4.317 1.00 0.00 C ATOM 330 CD LYS A 20 3.475 -1.718 -3.929 1.00 0.00 C ATOM 331 CE LYS A 20 4.803 -2.338 -3.762 1.00 0.00 C ATOM 332 NZ LYS A 20 5.892 -1.390 -4.031 1.00 0.00 N ATOM 0 H LYS A 20 1.744 -4.738 -2.541 1.00 0.00 H new ATOM 0 HA LYS A 20 2.046 -2.030 -1.598 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.340 -3.201 -3.840 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.713 -1.503 -3.619 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.734 -3.702 -4.213 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.123 -2.535 -5.369 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.545 -0.941 -4.690 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.199 -1.226 -2.996 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.899 -2.721 -2.746 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.891 -3.192 -4.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.807 -1.867 -3.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.817 -1.043 -5.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.824 -0.587 -3.373 1.00 0.00 H new ATOM 346 N GLU A 21 -0.082 -1.521 -0.455 1.00 0.00 N ATOM 347 CA GLU A 21 -1.210 -1.341 0.451 1.00 0.00 C ATOM 348 C GLU A 21 -2.354 -0.627 -0.263 1.00 0.00 C ATOM 349 O GLU A 21 -2.202 0.507 -0.719 1.00 0.00 O ATOM 350 CB GLU A 21 -0.710 -0.532 1.653 1.00 0.00 C ATOM 351 CG GLU A 21 -0.136 0.763 1.575 1.00 0.00 C ATOM 352 CD GLU A 21 1.136 0.995 2.335 1.00 0.00 C ATOM 353 OE1 GLU A 21 2.250 0.777 1.889 1.00 0.00 O ATOM 354 OE2 GLU A 21 0.925 1.417 3.492 1.00 0.00 O ATOM 0 H GLU A 21 0.609 -0.771 -0.427 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.596 -2.303 0.788 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -1.560 -0.444 2.330 1.00 0.00 H new ATOM 0 HB3 GLU A 21 0.030 -1.159 2.150 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.052 0.987 0.525 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -0.876 1.482 1.926 1.00 0.00 H new ATOM 361 N GLY A 22 -3.398 -1.393 -0.571 1.00 0.00 N ATOM 362 CA GLY A 22 -4.448 -0.929 -1.468 1.00 0.00 C ATOM 363 C GLY A 22 -5.386 -2.073 -1.829 1.00 0.00 C ATOM 364 O GLY A 22 -6.548 -2.098 -1.427 1.00 0.00 O ATOM 0 H GLY A 22 -3.537 -2.337 -0.212 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.011 -0.125 -0.993 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.004 -0.515 -2.374 1.00 0.00 H new ATOM 368 N HIS A 23 -4.930 -2.903 -2.768 1.00 0.00 N ATOM 369 CA HIS A 23 -5.704 -4.065 -3.185 1.00 0.00 C ATOM 370 C HIS A 23 -5.287 -5.294 -2.387 1.00 0.00 C ATOM 371 O HIS A 23 -4.427 -5.224 -1.511 1.00 0.00 O ATOM 372 CB HIS A 23 -5.592 -4.373 -4.699 1.00 0.00 C ATOM 373 CG HIS A 23 -4.182 -4.713 -5.111 1.00 0.00 C ATOM 374 ND1 HIS A 23 -3.183 -3.782 -5.240 1.00 0.00 N ATOM 375 CD2 HIS A 23 -3.559 -5.921 -5.074 1.00 0.00 C ATOM 376 CE1 HIS A 23 -2.023 -4.404 -5.383 1.00 0.00 C ATOM 377 NE2 HIS A 23 -2.211 -5.694 -5.184 1.00 0.00 N ATOM 0 H HIS A 23 -4.037 -2.791 -3.248 1.00 0.00 H new ATOM 0 HA HIS A 23 -6.747 -3.818 -2.986 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -6.251 -5.204 -4.948 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -5.937 -3.511 -5.269 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -3.313 -2.770 -5.228 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -4.038 -6.884 -4.976 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -1.081 -3.934 -5.622 1.00 0.00 H new ATOM 385 N ILE A 24 -6.052 -6.372 -2.563 1.00 0.00 N ATOM 386 CA ILE A 24 -5.707 -7.643 -1.938 1.00 0.00 C ATOM 387 C ILE A 24 -5.038 -8.568 -2.949 1.00 0.00 C ATOM 388 O ILE A 24 -5.341 -8.530 -4.144 1.00 0.00 O ATOM 389 CB ILE A 24 -6.985 -8.302 -1.295 1.00 0.00 C ATOM 390 CG1 ILE A 24 -8.040 -8.554 -2.403 1.00 0.00 C ATOM 391 CG2 ILE A 24 -7.557 -7.476 -0.123 1.00 0.00 C ATOM 392 CD1 ILE A 24 -9.393 -9.100 -1.886 1.00 0.00 C ATOM 0 H ILE A 24 -6.903 -6.389 -3.126 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.992 -7.463 -1.135 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.696 -9.257 -0.856 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -8.219 -7.620 -2.936 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.629 -9.260 -3.125 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -8.436 -7.978 0.281 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -6.802 -7.381 0.658 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -7.837 -6.485 -0.479 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -10.071 -9.247 -2.727 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -9.232 -10.051 -1.379 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -9.830 -8.386 -1.188 1.00 0.00 H new ATOM 404 N ALA A 25 -4.347 -9.564 -2.423 1.00 0.00 N ATOM 405 CA ALA A 25 -3.772 -10.632 -3.235 1.00 0.00 C ATOM 406 C ALA A 25 -4.849 -11.362 -4.017 1.00 0.00 C ATOM 407 O ALA A 25 -4.601 -11.895 -5.102 1.00 0.00 O ATOM 408 CB ALA A 25 -3.042 -11.588 -2.276 1.00 0.00 C ATOM 0 H ALA A 25 -4.167 -9.659 -1.424 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.078 -10.223 -3.969 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.596 -12.404 -2.845 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.259 -11.045 -1.747 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.753 -11.994 -1.556 1.00 0.00 H new ATOM 414 N LYS A 26 -6.098 -11.154 -3.596 1.00 0.00 N ATOM 415 CA LYS A 26 -7.230 -11.809 -4.236 1.00 0.00 C ATOM 416 C LYS A 26 -7.362 -11.356 -5.685 1.00 0.00 C ATOM 417 O LYS A 26 -7.673 -12.147 -6.574 1.00 0.00 O ATOM 418 CB LYS A 26 -8.543 -11.521 -3.503 1.00 0.00 C ATOM 419 CG LYS A 26 -9.649 -12.536 -3.793 1.00 0.00 C ATOM 420 CD LYS A 26 -10.423 -12.228 -5.060 1.00 0.00 C ATOM 421 CE LYS A 26 -11.751 -11.623 -4.842 1.00 0.00 C ATOM 422 NZ LYS A 26 -11.711 -10.157 -4.927 1.00 0.00 N ATOM 0 H LYS A 26 -6.346 -10.541 -2.820 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.039 -12.881 -4.199 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -8.352 -11.503 -2.430 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -8.893 -10.527 -3.782 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.209 -13.530 -3.876 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -10.340 -12.562 -2.950 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.829 -11.554 -5.677 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -10.548 -13.151 -5.626 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -12.451 -12.010 -5.583 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -12.127 -11.919 -3.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -12.387 -9.751 -4.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.752 -9.822 -4.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -11.966 -9.858 -5.890 1.00 0.00 H new ATOM 436 N ASN A 27 -7.347 -10.036 -5.867 1.00 0.00 N ATOM 437 CA ASN A 27 -7.452 -9.457 -7.199 1.00 0.00 C ATOM 438 C ASN A 27 -6.072 -9.104 -7.738 1.00 0.00 C ATOM 439 O ASN A 27 -5.914 -8.204 -8.560 1.00 0.00 O ATOM 440 CB ASN A 27 -8.454 -8.305 -7.234 1.00 0.00 C ATOM 441 CG ASN A 27 -9.016 -8.041 -8.619 1.00 0.00 C ATOM 442 OD1 ASN A 27 -8.986 -6.903 -9.109 1.00 0.00 O ATOM 443 ND2 ASN A 27 -9.472 -9.103 -9.283 1.00 0.00 N ATOM 0 H ASN A 27 -7.264 -9.354 -5.113 1.00 0.00 H new ATOM 0 HA ASN A 27 -7.860 -10.203 -7.881 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.275 -8.526 -6.552 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -7.970 -7.400 -6.867 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -9.816 -8.999 -10.237 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -9.477 -10.020 -8.837 1.00 0.00 H new ATOM 450 N CYS A 28 -5.079 -9.881 -7.312 1.00 0.00 N ATOM 451 CA CYS A 28 -3.688 -9.556 -7.613 1.00 0.00 C ATOM 452 C CYS A 28 -3.168 -10.480 -8.720 1.00 0.00 C ATOM 453 O CYS A 28 -2.841 -11.641 -8.447 1.00 0.00 O ATOM 454 CB CYS A 28 -2.835 -9.660 -6.348 1.00 0.00 C ATOM 455 SG CYS A 28 -1.167 -8.993 -6.498 1.00 0.00 S ATOM 0 H CYS A 28 -5.209 -10.731 -6.763 1.00 0.00 H new ATOM 0 HA CYS A 28 -3.624 -8.528 -7.971 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.347 -9.139 -5.539 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.766 -10.709 -6.059 1.00 0.00 H new ATOM 0 HG CYS A 28 -0.745 -8.613 -5.329 1.00 0.00 H new ATOM 585 N CYS A 36 0.966 5.836 -5.366 1.00 0.00 N ATOM 586 CA CYS A 36 1.401 7.191 -5.048 1.00 0.00 C ATOM 587 C CYS A 36 2.908 7.323 -5.253 1.00 0.00 C ATOM 588 O CYS A 36 3.695 6.988 -4.365 1.00 0.00 O ATOM 589 CB CYS A 36 0.997 7.582 -3.627 1.00 0.00 C ATOM 590 SG CYS A 36 0.860 9.366 -3.358 1.00 0.00 S ATOM 0 HA CYS A 36 0.902 7.882 -5.728 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.040 7.116 -3.392 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.729 7.176 -2.929 1.00 0.00 H new ATOM 0 HG CYS A 36 0.482 9.593 -2.135 1.00 0.00 H new ATOM 595 N TRP A 37 3.271 8.090 -6.279 1.00 0.00 N ATOM 596 CA TRP A 37 4.664 8.430 -6.522 1.00 0.00 C ATOM 597 C TRP A 37 4.975 9.821 -5.975 1.00 0.00 C ATOM 598 O TRP A 37 5.947 10.456 -6.389 1.00 0.00 O ATOM 599 CB TRP A 37 5.023 8.293 -8.002 1.00 0.00 C ATOM 600 CG TRP A 37 6.250 7.498 -8.279 1.00 0.00 C ATOM 601 CD1 TRP A 37 6.800 6.515 -7.502 1.00 0.00 C ATOM 602 CD2 TRP A 37 7.125 7.645 -9.410 1.00 0.00 C ATOM 603 NE1 TRP A 37 7.967 6.056 -8.067 1.00 0.00 N ATOM 604 CE2 TRP A 37 8.181 6.721 -9.241 1.00 0.00 C ATOM 605 CE3 TRP A 37 7.102 8.462 -10.534 1.00 0.00 C ATOM 606 CZ2 TRP A 37 9.214 6.603 -10.160 1.00 0.00 C ATOM 607 CZ3 TRP A 37 8.122 8.335 -11.455 1.00 0.00 C ATOM 608 CH2 TRP A 37 9.160 7.424 -11.276 1.00 0.00 C ATOM 0 H TRP A 37 2.617 8.486 -6.954 1.00 0.00 H new ATOM 0 HA TRP A 37 5.293 7.719 -5.986 1.00 0.00 H new ATOM 0 HB2 TRP A 37 4.184 7.832 -8.523 1.00 0.00 H new ATOM 0 HB3 TRP A 37 5.151 9.290 -8.423 1.00 0.00 H new ATOM 0 HD1 TRP A 37 6.378 6.151 -6.577 1.00 0.00 H new ATOM 0 HE1 TRP A 37 8.574 5.337 -7.674 1.00 0.00 H new ATOM 0 HE3 TRP A 37 6.307 9.177 -10.683 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 10.023 5.903 -10.013 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 8.115 8.958 -12.337 1.00 0.00 H new ATOM 0 HH2 TRP A 37 9.939 7.356 -12.021 1.00 0.00 H new ATOM 619 N LYS A 38 4.326 10.147 -4.860 1.00 0.00 N ATOM 620 CA LYS A 38 4.676 11.333 -4.090 1.00 0.00 C ATOM 621 C LYS A 38 5.330 10.940 -2.772 1.00 0.00 C ATOM 622 O LYS A 38 6.336 11.514 -2.361 1.00 0.00 O ATOM 623 CB LYS A 38 3.451 12.204 -3.800 1.00 0.00 C ATOM 624 CG LYS A 38 3.097 13.169 -4.932 1.00 0.00 C ATOM 625 CD LYS A 38 2.659 12.465 -6.202 1.00 0.00 C ATOM 626 CE LYS A 38 3.237 13.013 -7.443 1.00 0.00 C ATOM 627 NZ LYS A 38 4.254 12.124 -8.019 1.00 0.00 N ATOM 0 H LYS A 38 3.555 9.605 -4.471 1.00 0.00 H new ATOM 0 HA LYS A 38 5.377 11.910 -4.693 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.595 11.558 -3.605 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.631 12.777 -2.890 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.299 13.833 -4.599 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.962 13.795 -5.151 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.927 11.411 -6.127 1.00 0.00 H new ATOM 0 HD3 LYS A 38 1.572 12.514 -6.271 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.443 13.174 -8.172 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.682 13.986 -7.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.681 12.579 -8.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 4.992 11.935 -7.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 3.810 11.228 -8.304 1.00 0.00 H new ATOM 641 N CYS A 39 4.841 9.839 -2.201 1.00 0.00 N ATOM 642 CA CYS A 39 5.327 9.386 -0.904 1.00 0.00 C ATOM 643 C CYS A 39 6.008 8.029 -1.031 1.00 0.00 C ATOM 644 O CYS A 39 6.906 7.694 -0.259 1.00 0.00 O ATOM 645 CB CYS A 39 4.208 9.367 0.134 1.00 0.00 C ATOM 646 SG CYS A 39 2.756 8.397 -0.332 1.00 0.00 S ATOM 0 H CYS A 39 4.116 9.252 -2.613 1.00 0.00 H new ATOM 0 HA CYS A 39 6.072 10.099 -0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.606 8.973 1.069 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.895 10.393 0.328 1.00 0.00 H new ATOM 0 HG CYS A 39 2.219 8.906 -1.401 1.00 0.00 H new ATOM 651 N GLY A 40 5.390 7.162 -1.835 1.00 0.00 N ATOM 652 CA GLY A 40 5.916 5.820 -2.044 1.00 0.00 C ATOM 653 C GLY A 40 4.793 4.791 -1.995 1.00 0.00 C ATOM 654 O GLY A 40 4.980 3.634 -2.377 1.00 0.00 O ATOM 0 H GLY A 40 4.532 7.367 -2.347 1.00 0.00 H new ATOM 0 HA2 GLY A 40 6.423 5.768 -3.008 1.00 0.00 H new ATOM 0 HA3 GLY A 40 6.659 5.592 -1.280 1.00 0.00 H new ATOM 658 N LYS A 41 3.716 5.156 -1.306 1.00 0.00 N ATOM 659 CA LYS A 41 2.654 4.210 -0.989 1.00 0.00 C ATOM 660 C LYS A 41 1.862 3.856 -2.242 1.00 0.00 C ATOM 661 O LYS A 41 2.007 4.490 -3.287 1.00 0.00 O ATOM 662 CB LYS A 41 1.695 4.769 0.065 1.00 0.00 C ATOM 663 CG LYS A 41 1.104 3.707 0.991 1.00 0.00 C ATOM 664 CD LYS A 41 -0.408 3.777 1.093 1.00 0.00 C ATOM 665 CE LYS A 41 -0.930 3.903 2.466 1.00 0.00 C ATOM 666 NZ LYS A 41 -2.351 3.540 2.551 1.00 0.00 N ATOM 0 H LYS A 41 3.557 6.101 -0.957 1.00 0.00 H new ATOM 0 HA LYS A 41 3.131 3.316 -0.588 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.223 5.508 0.667 1.00 0.00 H new ATOM 0 HB3 LYS A 41 0.881 5.291 -0.439 1.00 0.00 H new ATOM 0 HG2 LYS A 41 1.392 2.719 0.631 1.00 0.00 H new ATOM 0 HG3 LYS A 41 1.534 3.822 1.986 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -0.759 4.626 0.507 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -0.831 2.880 0.640 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -0.352 3.264 3.133 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -0.797 4.928 2.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.630 3.462 3.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.925 4.273 2.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.505 2.628 2.076 1.00 0.00 H new ATOM 680 N GLU A 42 0.848 3.012 -2.046 1.00 0.00 N ATOM 681 CA GLU A 42 -0.027 2.615 -3.139 1.00 0.00 C ATOM 682 C GLU A 42 -1.479 2.580 -2.672 1.00 0.00 C ATOM 683 O GLU A 42 -2.271 1.753 -3.126 1.00 0.00 O ATOM 684 CB GLU A 42 0.435 1.232 -3.619 1.00 0.00 C ATOM 685 CG GLU A 42 1.675 0.974 -4.258 1.00 0.00 C ATOM 686 CD GLU A 42 2.921 1.346 -3.508 1.00 0.00 C ATOM 687 OE1 GLU A 42 3.174 0.962 -2.377 1.00 0.00 O ATOM 688 OE2 GLU A 42 3.541 2.280 -4.067 1.00 0.00 O ATOM 0 H GLU A 42 0.617 2.595 -1.144 1.00 0.00 H new ATOM 0 HA GLU A 42 0.028 3.332 -3.958 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.407 0.584 -2.743 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.336 0.877 -4.303 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.723 -0.091 -4.486 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.682 1.505 -5.210 1.00 0.00 H new ATOM 695 N GLY A 43 -1.730 3.286 -1.571 1.00 0.00 N ATOM 696 CA GLY A 43 -3.030 3.246 -0.919 1.00 0.00 C ATOM 697 C GLY A 43 -3.913 4.384 -1.418 1.00 0.00 C ATOM 698 O GLY A 43 -5.125 4.388 -1.195 1.00 0.00 O ATOM 0 H GLY A 43 -1.048 3.892 -1.115 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -3.513 2.289 -1.117 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.904 3.322 0.161 1.00 0.00 H new ATOM 702 N HIS A 44 -3.264 5.440 -1.904 1.00 0.00 N ATOM 703 CA HIS A 44 -3.952 6.695 -2.179 1.00 0.00 C ATOM 704 C HIS A 44 -3.316 7.394 -3.381 1.00 0.00 C ATOM 705 O HIS A 44 -2.190 7.078 -3.769 1.00 0.00 O ATOM 706 CB HIS A 44 -3.963 7.673 -0.977 1.00 0.00 C ATOM 707 CG HIS A 44 -2.587 8.092 -0.558 1.00 0.00 C ATOM 708 ND1 HIS A 44 -1.964 7.665 0.587 1.00 0.00 N ATOM 709 CD2 HIS A 44 -1.670 8.835 -1.229 1.00 0.00 C ATOM 710 CE1 HIS A 44 -0.726 8.136 0.609 1.00 0.00 C ATOM 711 NE2 HIS A 44 -0.516 8.827 -0.489 1.00 0.00 N ATOM 0 H HIS A 44 -2.266 5.450 -2.114 1.00 0.00 H new ATOM 0 HA HIS A 44 -4.988 6.428 -2.389 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -4.543 8.558 -1.239 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -4.467 7.200 -0.134 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -2.386 7.078 1.307 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -1.822 9.339 -2.172 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -0.007 7.978 1.399 1.00 0.00 H new ATOM 719 N GLN A 45 -3.880 8.559 -3.700 1.00 0.00 N ATOM 720 CA GLN A 45 -3.276 9.466 -4.664 1.00 0.00 C ATOM 721 C GLN A 45 -2.888 10.774 -3.981 1.00 0.00 C ATOM 722 O GLN A 45 -3.115 10.960 -2.787 1.00 0.00 O ATOM 723 CB GLN A 45 -4.147 9.719 -5.892 1.00 0.00 C ATOM 724 CG GLN A 45 -5.616 9.397 -5.715 1.00 0.00 C ATOM 725 CD GLN A 45 -6.360 10.438 -4.914 1.00 0.00 C ATOM 726 OE1 GLN A 45 -6.416 11.612 -5.266 1.00 0.00 O ATOM 727 NE2 GLN A 45 -6.968 9.982 -3.821 1.00 0.00 N ATOM 0 H GLN A 45 -4.757 8.894 -3.301 1.00 0.00 H new ATOM 0 HA GLN A 45 -2.378 8.975 -5.040 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -4.052 10.767 -6.176 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -3.759 9.128 -6.722 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -6.081 9.302 -6.696 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -5.713 8.430 -5.221 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -6.892 8.997 -3.569 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -7.509 10.618 -3.236 1.00 0.00 H new ATOM 736 N MET A 46 -2.551 11.770 -4.813 1.00 0.00 N ATOM 737 CA MET A 46 -2.015 13.020 -4.282 1.00 0.00 C ATOM 738 C MET A 46 -3.011 13.698 -3.353 1.00 0.00 C ATOM 739 O MET A 46 -2.638 14.217 -2.296 1.00 0.00 O ATOM 740 CB MET A 46 -1.535 13.939 -5.399 1.00 0.00 C ATOM 741 CG MET A 46 -2.446 13.946 -6.581 1.00 0.00 C ATOM 742 SD MET A 46 -3.850 15.074 -6.281 1.00 0.00 S ATOM 743 CE MET A 46 -2.955 16.590 -5.899 1.00 0.00 C ATOM 0 H MET A 46 -2.639 11.733 -5.829 1.00 0.00 H new ATOM 0 HA MET A 46 -1.139 12.781 -3.679 1.00 0.00 H new ATOM 0 HB2 MET A 46 -1.443 14.954 -5.012 1.00 0.00 H new ATOM 0 HB3 MET A 46 -0.540 13.627 -5.716 1.00 0.00 H new ATOM 0 HG2 MET A 46 -1.899 14.261 -7.470 1.00 0.00 H new ATOM 0 HG3 MET A 46 -2.813 12.938 -6.773 1.00 0.00 H new ATOM 0 HE1 MET A 46 -3.542 17.450 -6.220 1.00 0.00 H new ATOM 0 HE2 MET A 46 -2.782 16.650 -4.824 1.00 0.00 H new ATOM 0 HE3 MET A 46 -1.998 16.589 -6.421 1.00 0.00 H new ATOM 753 N LYS A 47 -4.291 13.381 -3.570 1.00 0.00 N ATOM 754 CA LYS A 47 -5.356 13.975 -2.773 1.00 0.00 C ATOM 755 C LYS A 47 -5.199 13.594 -1.305 1.00 0.00 C ATOM 756 O LYS A 47 -5.467 14.398 -0.411 1.00 0.00 O ATOM 757 CB LYS A 47 -6.739 13.535 -3.256 1.00 0.00 C ATOM 758 CG LYS A 47 -7.897 14.170 -2.484 1.00 0.00 C ATOM 759 CD LYS A 47 -8.366 13.327 -1.314 1.00 0.00 C ATOM 760 CE LYS A 47 -9.084 14.074 -0.264 1.00 0.00 C ATOM 761 NZ LYS A 47 -8.228 14.358 0.896 1.00 0.00 N ATOM 0 H LYS A 47 -4.607 12.724 -4.283 1.00 0.00 H new ATOM 0 HA LYS A 47 -5.276 15.056 -2.887 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -6.840 13.784 -4.312 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -6.813 12.451 -3.175 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -7.588 15.149 -2.118 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -8.733 14.333 -3.164 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -9.018 12.539 -1.690 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -7.501 12.838 -0.866 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -9.457 15.011 -0.677 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -9.953 13.500 0.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -8.490 15.278 1.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -8.355 13.614 1.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -7.233 14.383 0.595 1.00 0.00 H new ATOM 775 N ASP A 48 -5.064 12.287 -1.077 1.00 0.00 N ATOM 776 CA ASP A 48 -4.974 11.761 0.277 1.00 0.00 C ATOM 777 C ASP A 48 -3.518 11.504 0.653 1.00 0.00 C ATOM 778 O ASP A 48 -3.229 10.794 1.617 1.00 0.00 O ATOM 779 CB ASP A 48 -5.893 10.557 0.477 1.00 0.00 C ATOM 780 CG ASP A 48 -5.946 10.076 1.914 1.00 0.00 C ATOM 781 OD1 ASP A 48 -6.385 10.890 2.755 1.00 0.00 O ATOM 782 OD2 ASP A 48 -5.590 8.926 2.212 1.00 0.00 O ATOM 0 H ASP A 48 -5.015 11.580 -1.811 1.00 0.00 H new ATOM 0 HA ASP A 48 -5.342 12.513 0.975 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -6.900 10.819 0.151 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -5.554 9.740 -0.160 1.00 0.00 H new ATOM 787 N CYS A 49 -2.639 12.324 0.077 1.00 0.00 N ATOM 788 CA CYS A 49 -1.218 12.248 0.387 1.00 0.00 C ATOM 789 C CYS A 49 -0.925 12.981 1.696 1.00 0.00 C ATOM 790 O CYS A 49 -1.363 14.117 1.887 1.00 0.00 O ATOM 791 CB CYS A 49 -0.375 12.795 -0.761 1.00 0.00 C ATOM 792 SG CYS A 49 1.287 12.093 -0.888 1.00 0.00 S ATOM 0 H CYS A 49 -2.887 13.043 -0.602 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.946 11.200 0.515 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.902 12.614 -1.698 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.289 13.876 -0.647 1.00 0.00 H new ATOM 0 HG CYS A 49 1.318 11.224 -1.854 1.00 0.00 H new