USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=10 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 175:sc= 1.28 USER MOD Set 1.2: A 39 CYS SG : rot -45:sc= -0.208 USER MOD Set 1.3: A 44 HIS : no HE2:sc= -0.304 K(o=1.4,f=-8.2) USER MOD Set 1.4: A 49 CYS SG : rot 64:sc= 0.645 USER MOD Set 2.1: A 15 CYS SG : rot 176:sc= 0.879 USER MOD Set 2.2: A 17 ASN : amide:sc= -0.0017 X(o=0.67,f=0.54) USER MOD Set 2.3: A 18 CYS SG : rot -51:sc= -0.0357 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -0.261 K(o=0.67,f=-5.3) USER MOD Set 2.5: A 28 CYS SG : rot 87:sc= 0.0861 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.507 X(o=-0.51,f=-0.14) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0521) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=-0.051) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ -163:sc= -0.28 (180deg=-0.798) USER MOD ----------------------------------------------------------------- ATOM 263 N CYS A 15 -5.206 7.302 6.738 1.00 0.00 N ATOM 264 CA CYS A 15 -4.011 6.989 7.524 1.00 0.00 C ATOM 265 C CYS A 15 -2.840 7.844 7.053 1.00 0.00 C ATOM 266 O CYS A 15 -2.278 7.608 5.980 1.00 0.00 O ATOM 267 CB CYS A 15 -3.703 5.496 7.429 1.00 0.00 C ATOM 268 SG CYS A 15 -2.451 4.894 8.580 1.00 0.00 S ATOM 0 HA CYS A 15 -4.189 7.224 8.574 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.625 4.940 7.597 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.377 5.273 6.413 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.345 3.603 8.470 1.00 0.00 H new ATOM 273 N PHE A 16 -2.249 8.561 8.014 1.00 0.00 N ATOM 274 CA PHE A 16 -1.126 9.437 7.714 1.00 0.00 C ATOM 275 C PHE A 16 0.103 8.633 7.305 1.00 0.00 C ATOM 276 O PHE A 16 1.109 9.209 6.873 1.00 0.00 O ATOM 277 CB PHE A 16 -0.752 10.383 8.885 1.00 0.00 C ATOM 278 CG PHE A 16 -0.967 11.829 8.540 1.00 0.00 C ATOM 279 CD1 PHE A 16 -0.383 12.449 7.436 1.00 0.00 C ATOM 280 CD2 PHE A 16 -1.785 12.575 9.392 1.00 0.00 C ATOM 281 CE1 PHE A 16 -0.569 13.816 7.207 1.00 0.00 C ATOM 282 CE2 PHE A 16 -1.984 13.930 9.184 1.00 0.00 C ATOM 283 CZ PHE A 16 -1.349 14.559 8.111 1.00 0.00 C ATOM 0 H PHE A 16 -2.530 8.549 8.994 1.00 0.00 H new ATOM 0 HA PHE A 16 -1.457 10.060 6.883 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.349 10.128 9.760 1.00 0.00 H new ATOM 0 HB3 PHE A 16 0.292 10.228 9.155 1.00 0.00 H new ATOM 0 HD1 PHE A 16 0.218 11.869 6.752 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -2.270 12.088 10.225 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.120 14.294 6.349 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -2.624 14.495 9.845 1.00 0.00 H new ATOM 0 HZ PHE A 16 -1.458 15.625 7.974 1.00 0.00 H new ATOM 293 N ASN A 17 0.121 7.361 7.686 1.00 0.00 N ATOM 294 CA ASN A 17 1.380 6.616 7.808 1.00 0.00 C ATOM 295 C ASN A 17 1.643 5.830 6.533 1.00 0.00 C ATOM 296 O ASN A 17 2.751 5.825 5.999 1.00 0.00 O ATOM 297 CB ASN A 17 1.367 5.766 9.080 1.00 0.00 C ATOM 298 CG ASN A 17 2.708 5.144 9.403 1.00 0.00 C ATOM 299 OD1 ASN A 17 3.558 5.770 10.057 1.00 0.00 O ATOM 300 ND2 ASN A 17 2.969 3.971 8.821 1.00 0.00 N ATOM 0 H ASN A 17 -0.714 6.822 7.916 1.00 0.00 H new ATOM 0 HA ASN A 17 2.221 7.301 7.917 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.051 6.386 9.919 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.625 4.975 8.972 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.897 3.555 8.905 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.241 3.491 8.293 1.00 0.00 H new ATOM 307 N CYS A 18 0.656 5.013 6.156 1.00 0.00 N ATOM 308 CA CYS A 18 0.747 4.249 4.920 1.00 0.00 C ATOM 309 C CYS A 18 0.170 5.041 3.754 1.00 0.00 C ATOM 310 O CYS A 18 0.435 4.747 2.589 1.00 0.00 O ATOM 311 CB CYS A 18 0.100 2.876 5.058 1.00 0.00 C ATOM 312 SG CYS A 18 -1.629 2.893 5.582 1.00 0.00 S ATOM 0 H CYS A 18 -0.204 4.868 6.685 1.00 0.00 H new ATOM 0 HA CYS A 18 1.802 4.074 4.708 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.168 2.361 4.100 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.675 2.291 5.775 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.754 3.634 6.643 1.00 0.00 H new ATOM 317 N GLY A 19 -0.767 5.928 4.078 1.00 0.00 N ATOM 318 CA GLY A 19 -1.427 6.741 3.067 1.00 0.00 C ATOM 319 C GLY A 19 -2.848 6.244 2.826 1.00 0.00 C ATOM 320 O GLY A 19 -3.705 6.984 2.344 1.00 0.00 O ATOM 0 H GLY A 19 -1.084 6.100 5.032 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.449 7.783 3.387 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.860 6.706 2.137 1.00 0.00 H new ATOM 324 N LYS A 20 -3.026 4.935 2.981 1.00 0.00 N ATOM 325 CA LYS A 20 -4.280 4.289 2.617 1.00 0.00 C ATOM 326 C LYS A 20 -5.412 4.789 3.507 1.00 0.00 C ATOM 327 O LYS A 20 -5.230 5.024 4.700 1.00 0.00 O ATOM 328 CB LYS A 20 -4.189 2.766 2.728 1.00 0.00 C ATOM 329 CG LYS A 20 -3.859 2.068 1.407 1.00 0.00 C ATOM 330 CD LYS A 20 -2.910 0.897 1.574 1.00 0.00 C ATOM 331 CE LYS A 20 -2.077 0.603 0.393 1.00 0.00 C ATOM 332 NZ LYS A 20 -2.020 -0.836 0.102 1.00 0.00 N ATOM 0 H LYS A 20 -2.318 4.303 3.356 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.484 4.546 1.578 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.427 2.510 3.464 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.137 2.381 3.104 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.783 1.717 0.948 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.417 2.791 0.721 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.255 1.096 2.422 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.491 0.009 1.821 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.476 1.132 -0.472 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.068 0.979 0.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.424 -0.998 -0.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.615 -1.339 0.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.980 -1.191 -0.082 1.00 0.00 H new ATOM 346 N GLU A 21 -6.609 4.846 2.929 1.00 0.00 N ATOM 347 CA GLU A 21 -7.812 5.126 3.703 1.00 0.00 C ATOM 348 C GLU A 21 -8.268 3.875 4.447 1.00 0.00 C ATOM 349 O GLU A 21 -8.053 2.753 3.987 1.00 0.00 O ATOM 350 CB GLU A 21 -8.886 5.613 2.721 1.00 0.00 C ATOM 351 CG GLU A 21 -9.648 4.766 1.875 1.00 0.00 C ATOM 352 CD GLU A 21 -8.905 4.008 0.816 1.00 0.00 C ATOM 353 OE1 GLU A 21 -8.319 2.958 1.010 1.00 0.00 O ATOM 354 OE2 GLU A 21 -8.889 4.617 -0.276 1.00 0.00 O ATOM 0 H GLU A 21 -6.770 4.703 1.932 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.621 5.891 4.455 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -9.608 6.172 3.317 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -8.392 6.329 2.064 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -10.172 4.045 2.502 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -10.409 5.374 1.385 1.00 0.00 H new ATOM 361 N GLY A 22 -9.075 4.091 5.482 1.00 0.00 N ATOM 362 CA GLY A 22 -9.773 2.996 6.144 1.00 0.00 C ATOM 363 C GLY A 22 -9.442 2.975 7.631 1.00 0.00 C ATOM 364 O GLY A 22 -10.306 2.728 8.472 1.00 0.00 O ATOM 0 H GLY A 22 -9.261 5.012 5.879 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.849 3.106 6.006 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.489 2.047 5.689 1.00 0.00 H new ATOM 368 N HIS A 23 -8.140 2.989 7.918 1.00 0.00 N ATOM 369 CA HIS A 23 -7.672 2.963 9.298 1.00 0.00 C ATOM 370 C HIS A 23 -6.870 4.219 9.611 1.00 0.00 C ATOM 371 O HIS A 23 -6.659 5.075 8.755 1.00 0.00 O ATOM 372 CB HIS A 23 -6.822 1.713 9.640 1.00 0.00 C ATOM 373 CG HIS A 23 -5.555 1.637 8.841 1.00 0.00 C ATOM 374 ND1 HIS A 23 -5.468 1.112 7.577 1.00 0.00 N ATOM 375 CD2 HIS A 23 -4.337 2.176 9.106 1.00 0.00 C ATOM 376 CE1 HIS A 23 -4.260 1.349 7.089 1.00 0.00 C ATOM 377 NE2 HIS A 23 -3.561 2.008 7.987 1.00 0.00 N ATOM 0 H HIS A 23 -7.399 3.018 7.218 1.00 0.00 H new ATOM 0 HA HIS A 23 -8.568 2.920 9.917 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -6.577 1.725 10.702 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -7.414 0.816 9.460 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -6.215 0.617 7.090 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -4.035 2.650 10.028 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -3.907 1.050 6.113 1.00 0.00 H new ATOM 385 N ILE A 24 -6.327 4.258 10.827 1.00 0.00 N ATOM 386 CA ILE A 24 -5.568 5.416 11.279 1.00 0.00 C ATOM 387 C ILE A 24 -4.188 4.993 11.764 1.00 0.00 C ATOM 388 O ILE A 24 -3.906 3.810 11.947 1.00 0.00 O ATOM 389 CB ILE A 24 -6.369 6.190 12.394 1.00 0.00 C ATOM 390 CG1 ILE A 24 -6.587 5.249 13.607 1.00 0.00 C ATOM 391 CG2 ILE A 24 -7.693 6.786 11.872 1.00 0.00 C ATOM 392 CD1 ILE A 24 -7.184 5.941 14.856 1.00 0.00 C ATOM 0 H ILE A 24 -6.399 3.505 11.511 1.00 0.00 H new ATOM 0 HA ILE A 24 -5.424 6.098 10.441 1.00 0.00 H new ATOM 0 HB ILE A 24 -5.777 7.049 12.712 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -7.248 4.436 13.306 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -5.632 4.799 13.878 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -8.202 7.307 12.683 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -7.483 7.488 11.065 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -8.331 5.985 11.499 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -7.303 5.210 15.655 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -6.514 6.735 15.187 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -8.156 6.367 14.606 1.00 0.00 H new ATOM 404 N ALA A 25 -3.313 5.978 11.934 1.00 0.00 N ATOM 405 CA ALA A 25 -1.875 5.691 12.052 1.00 0.00 C ATOM 406 C ALA A 25 -1.546 5.218 13.456 1.00 0.00 C ATOM 407 O ALA A 25 -0.696 4.342 13.647 1.00 0.00 O ATOM 408 CB ALA A 25 -1.113 6.974 11.700 1.00 0.00 C ATOM 0 H ALA A 25 -3.560 6.966 11.993 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.583 4.893 11.370 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.041 6.794 11.778 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.357 7.274 10.681 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.399 7.768 12.390 1.00 0.00 H new ATOM 414 N LYS A 26 -2.396 5.605 14.406 1.00 0.00 N ATOM 415 CA LYS A 26 -2.321 5.084 15.762 1.00 0.00 C ATOM 416 C LYS A 26 -2.511 3.573 15.770 1.00 0.00 C ATOM 417 O LYS A 26 -2.216 2.900 16.758 1.00 0.00 O ATOM 418 CB LYS A 26 -3.370 5.723 16.676 1.00 0.00 C ATOM 419 CG LYS A 26 -2.861 6.943 17.444 1.00 0.00 C ATOM 420 CD LYS A 26 -1.777 6.605 18.449 1.00 0.00 C ATOM 421 CE LYS A 26 -0.579 7.462 18.377 1.00 0.00 C ATOM 422 NZ LYS A 26 -0.102 7.857 19.709 1.00 0.00 N ATOM 0 H LYS A 26 -3.146 6.280 14.257 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.330 5.333 16.142 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.231 6.017 16.075 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.719 4.977 17.389 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.475 7.676 16.735 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.696 7.412 17.964 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.197 6.675 19.453 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.474 5.568 18.301 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.215 6.932 17.851 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.807 8.355 17.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.741 8.458 19.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.849 8.386 20.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.140 7.007 20.257 1.00 0.00 H new ATOM 436 N ASN A 27 -3.153 3.073 14.718 1.00 0.00 N ATOM 437 CA ASN A 27 -3.538 1.670 14.658 1.00 0.00 C ATOM 438 C ASN A 27 -2.891 0.985 13.463 1.00 0.00 C ATOM 439 O ASN A 27 -3.400 -0.001 12.935 1.00 0.00 O ATOM 440 CB ASN A 27 -5.056 1.502 14.730 1.00 0.00 C ATOM 441 CG ASN A 27 -5.539 0.994 16.075 1.00 0.00 C ATOM 442 OD1 ASN A 27 -6.529 1.500 16.625 1.00 0.00 O ATOM 443 ND2 ASN A 27 -4.888 -0.053 16.579 1.00 0.00 N ATOM 0 H ASN A 27 -3.416 3.619 13.898 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.154 1.159 15.541 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.531 2.460 14.519 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.376 0.809 13.951 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.199 -0.474 17.455 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.078 -0.434 16.089 1.00 0.00 H new ATOM 450 N CYS A 28 -1.708 1.476 13.097 1.00 0.00 N ATOM 451 CA CYS A 28 -1.080 1.047 11.843 1.00 0.00 C ATOM 452 C CYS A 28 0.107 0.139 12.142 1.00 0.00 C ATOM 453 O CYS A 28 1.123 0.585 12.679 1.00 0.00 O ATOM 454 CB CYS A 28 -0.674 2.267 11.019 1.00 0.00 C ATOM 455 SG CYS A 28 -0.183 1.911 9.320 1.00 0.00 S ATOM 0 H CYS A 28 -1.172 2.157 13.636 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.793 0.474 11.251 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.508 2.968 11.001 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.153 2.768 11.523 1.00 0.00 H new ATOM 0 HG CYS A 28 -1.236 1.898 8.558 1.00 0.00 H new ATOM 585 N CYS A 36 9.313 0.659 -4.692 1.00 0.00 N ATOM 586 CA CYS A 36 9.902 -0.118 -5.774 1.00 0.00 C ATOM 587 C CYS A 36 10.868 -1.158 -5.218 1.00 0.00 C ATOM 588 O CYS A 36 11.873 -0.822 -4.592 1.00 0.00 O ATOM 589 CB CYS A 36 10.584 0.790 -6.796 1.00 0.00 C ATOM 590 SG CYS A 36 10.964 -0.016 -8.371 1.00 0.00 S ATOM 0 HA CYS A 36 9.102 -0.646 -6.293 1.00 0.00 H new ATOM 0 HB2 CYS A 36 9.942 1.650 -6.987 1.00 0.00 H new ATOM 0 HB3 CYS A 36 11.509 1.173 -6.365 1.00 0.00 H new ATOM 0 HG CYS A 36 11.449 0.859 -9.200 1.00 0.00 H new ATOM 595 N TRP A 37 10.700 -2.394 -5.691 1.00 0.00 N ATOM 596 CA TRP A 37 11.550 -3.491 -5.262 1.00 0.00 C ATOM 597 C TRP A 37 12.909 -3.433 -5.951 1.00 0.00 C ATOM 598 O TRP A 37 13.849 -4.124 -5.550 1.00 0.00 O ATOM 599 CB TRP A 37 10.857 -4.842 -5.456 1.00 0.00 C ATOM 600 CG TRP A 37 10.715 -5.656 -4.218 1.00 0.00 C ATOM 601 CD1 TRP A 37 10.506 -5.205 -2.943 1.00 0.00 C ATOM 602 CD2 TRP A 37 10.857 -7.083 -4.114 1.00 0.00 C ATOM 603 NE1 TRP A 37 10.492 -6.258 -2.059 1.00 0.00 N ATOM 604 CE2 TRP A 37 10.702 -7.418 -2.751 1.00 0.00 C ATOM 605 CE3 TRP A 37 11.088 -8.089 -5.045 1.00 0.00 C ATOM 606 CZ2 TRP A 37 10.778 -8.727 -2.297 1.00 0.00 C ATOM 607 CZ3 TRP A 37 11.156 -9.392 -4.596 1.00 0.00 C ATOM 608 CH2 TRP A 37 11.009 -9.709 -3.249 1.00 0.00 C ATOM 0 H TRP A 37 9.984 -2.654 -6.369 1.00 0.00 H new ATOM 0 HA TRP A 37 11.729 -3.382 -4.192 1.00 0.00 H new ATOM 0 HB2 TRP A 37 9.866 -4.669 -5.875 1.00 0.00 H new ATOM 0 HB3 TRP A 37 11.418 -5.419 -6.191 1.00 0.00 H new ATOM 0 HD1 TRP A 37 10.371 -4.169 -2.670 1.00 0.00 H new ATOM 0 HE1 TRP A 37 10.348 -6.185 -1.052 1.00 0.00 H new ATOM 0 HE3 TRP A 37 11.211 -7.857 -6.093 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 10.663 -8.970 -1.251 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 11.328 -10.186 -5.308 1.00 0.00 H new ATOM 0 HH2 TRP A 37 11.076 -10.741 -2.938 1.00 0.00 H new ATOM 619 N LYS A 38 12.880 -2.916 -7.184 1.00 0.00 N ATOM 620 CA LYS A 38 14.100 -2.825 -7.983 1.00 0.00 C ATOM 621 C LYS A 38 15.091 -1.877 -7.310 1.00 0.00 C ATOM 622 O LYS A 38 16.258 -2.218 -7.119 1.00 0.00 O ATOM 623 CB LYS A 38 13.800 -2.298 -9.390 1.00 0.00 C ATOM 624 CG LYS A 38 15.001 -2.325 -10.333 1.00 0.00 C ATOM 625 CD LYS A 38 15.450 -3.730 -10.689 1.00 0.00 C ATOM 626 CE LYS A 38 14.569 -4.439 -11.636 1.00 0.00 C ATOM 627 NZ LYS A 38 15.330 -5.236 -12.607 1.00 0.00 N ATOM 0 H LYS A 38 12.040 -2.561 -7.641 1.00 0.00 H new ATOM 0 HA LYS A 38 14.524 -3.826 -8.060 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.996 -2.891 -9.825 1.00 0.00 H new ATOM 0 HB3 LYS A 38 13.435 -1.274 -9.313 1.00 0.00 H new ATOM 0 HG2 LYS A 38 14.749 -1.788 -11.248 1.00 0.00 H new ATOM 0 HG3 LYS A 38 15.831 -1.792 -9.869 1.00 0.00 H new ATOM 0 HD2 LYS A 38 16.452 -3.679 -11.115 1.00 0.00 H new ATOM 0 HD3 LYS A 38 15.522 -4.316 -9.773 1.00 0.00 H new ATOM 0 HE2 LYS A 38 13.893 -5.091 -11.083 1.00 0.00 H new ATOM 0 HE3 LYS A 38 13.951 -3.715 -12.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 14.672 -5.717 -13.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 15.957 -4.611 -13.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 15.901 -5.945 -12.103 1.00 0.00 H new ATOM 641 N CYS A 39 14.682 -0.613 -7.211 1.00 0.00 N ATOM 642 CA CYS A 39 15.589 0.451 -6.804 1.00 0.00 C ATOM 643 C CYS A 39 15.389 0.791 -5.334 1.00 0.00 C ATOM 644 O CYS A 39 16.326 1.156 -4.627 1.00 0.00 O ATOM 645 CB CYS A 39 15.446 1.679 -7.698 1.00 0.00 C ATOM 646 SG CYS A 39 13.766 2.337 -7.821 1.00 0.00 S ATOM 0 H CYS A 39 13.730 -0.304 -7.407 1.00 0.00 H new ATOM 0 HA CYS A 39 16.611 0.092 -6.925 1.00 0.00 H new ATOM 0 HB2 CYS A 39 16.102 2.464 -7.321 1.00 0.00 H new ATOM 0 HB3 CYS A 39 15.796 1.425 -8.699 1.00 0.00 H new ATOM 0 HG CYS A 39 12.928 1.358 -7.993 1.00 0.00 H new ATOM 651 N GLY A 40 14.129 0.762 -4.908 1.00 0.00 N ATOM 652 CA GLY A 40 13.785 1.061 -3.527 1.00 0.00 C ATOM 653 C GLY A 40 12.884 2.290 -3.454 1.00 0.00 C ATOM 654 O GLY A 40 12.280 2.569 -2.418 1.00 0.00 O ATOM 0 H GLY A 40 13.332 0.534 -5.502 1.00 0.00 H new ATOM 0 HA2 GLY A 40 13.280 0.205 -3.079 1.00 0.00 H new ATOM 0 HA3 GLY A 40 14.693 1.234 -2.949 1.00 0.00 H new ATOM 658 N LYS A 41 12.987 3.132 -4.479 1.00 0.00 N ATOM 659 CA LYS A 41 12.377 4.455 -4.442 1.00 0.00 C ATOM 660 C LYS A 41 10.858 4.342 -4.508 1.00 0.00 C ATOM 661 O LYS A 41 10.305 3.241 -4.496 1.00 0.00 O ATOM 662 CB LYS A 41 12.862 5.336 -5.595 1.00 0.00 C ATOM 663 CG LYS A 41 14.053 6.225 -5.238 1.00 0.00 C ATOM 664 CD LYS A 41 13.735 7.245 -4.162 1.00 0.00 C ATOM 665 CE LYS A 41 14.769 8.278 -3.965 1.00 0.00 C ATOM 666 NZ LYS A 41 16.085 7.693 -3.673 1.00 0.00 N ATOM 0 H LYS A 41 13.486 2.921 -5.343 1.00 0.00 H new ATOM 0 HA LYS A 41 12.675 4.919 -3.502 1.00 0.00 H new ATOM 0 HB2 LYS A 41 13.136 4.699 -6.436 1.00 0.00 H new ATOM 0 HB3 LYS A 41 12.038 5.967 -5.929 1.00 0.00 H new ATOM 0 HG2 LYS A 41 14.879 5.598 -4.902 1.00 0.00 H new ATOM 0 HG3 LYS A 41 14.392 6.745 -6.134 1.00 0.00 H new ATOM 0 HD2 LYS A 41 12.794 7.735 -4.412 1.00 0.00 H new ATOM 0 HD3 LYS A 41 13.580 6.721 -3.219 1.00 0.00 H new ATOM 0 HE2 LYS A 41 14.838 8.897 -4.860 1.00 0.00 H new ATOM 0 HE3 LYS A 41 14.474 8.934 -3.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 16.745 8.446 -3.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 15.995 7.005 -2.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 16.448 7.213 -4.521 1.00 0.00 H new ATOM 680 N GLU A 42 10.194 5.485 -4.352 1.00 0.00 N ATOM 681 CA GLU A 42 8.749 5.508 -4.168 1.00 0.00 C ATOM 682 C GLU A 42 8.104 6.476 -5.154 1.00 0.00 C ATOM 683 O GLU A 42 8.372 7.678 -5.128 1.00 0.00 O ATOM 684 CB GLU A 42 8.477 5.929 -2.717 1.00 0.00 C ATOM 685 CG GLU A 42 8.375 7.272 -2.273 1.00 0.00 C ATOM 686 CD GLU A 42 9.655 8.025 -2.068 1.00 0.00 C ATOM 687 OE1 GLU A 42 10.414 8.343 -2.966 1.00 0.00 O ATOM 688 OE2 GLU A 42 9.828 8.345 -0.872 1.00 0.00 O ATOM 0 H GLU A 42 10.635 6.405 -4.350 1.00 0.00 H new ATOM 0 HA GLU A 42 8.318 4.525 -4.358 1.00 0.00 H new ATOM 0 HB2 GLU A 42 7.542 5.446 -2.434 1.00 0.00 H new ATOM 0 HB3 GLU A 42 9.265 5.473 -2.118 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.772 7.822 -2.995 1.00 0.00 H new ATOM 0 HG3 GLU A 42 7.826 7.276 -1.331 1.00 0.00 H new ATOM 695 N GLY A 43 7.427 5.907 -6.148 1.00 0.00 N ATOM 696 CA GLY A 43 6.947 6.684 -7.285 1.00 0.00 C ATOM 697 C GLY A 43 6.511 5.761 -8.415 1.00 0.00 C ATOM 698 O GLY A 43 5.386 5.833 -8.904 1.00 0.00 O ATOM 0 H GLY A 43 7.199 4.914 -6.188 1.00 0.00 H new ATOM 0 HA2 GLY A 43 6.111 7.312 -6.977 1.00 0.00 H new ATOM 0 HA3 GLY A 43 7.734 7.351 -7.636 1.00 0.00 H new ATOM 702 N HIS A 44 7.465 4.971 -8.903 1.00 0.00 N ATOM 703 CA HIS A 44 7.175 3.990 -9.941 1.00 0.00 C ATOM 704 C HIS A 44 7.129 2.586 -9.346 1.00 0.00 C ATOM 705 O HIS A 44 7.737 2.318 -8.310 1.00 0.00 O ATOM 706 CB HIS A 44 8.194 4.007 -11.110 1.00 0.00 C ATOM 707 CG HIS A 44 9.589 3.691 -10.660 1.00 0.00 C ATOM 708 ND1 HIS A 44 10.465 4.616 -10.152 1.00 0.00 N ATOM 709 CD2 HIS A 44 10.200 2.486 -10.532 1.00 0.00 C ATOM 710 CE1 HIS A 44 11.546 3.991 -9.709 1.00 0.00 C ATOM 711 NE2 HIS A 44 11.401 2.699 -9.907 1.00 0.00 N ATOM 0 H HIS A 44 8.438 4.992 -8.598 1.00 0.00 H new ATOM 0 HA HIS A 44 6.204 4.268 -10.351 1.00 0.00 H new ATOM 0 HB2 HIS A 44 7.887 3.284 -11.866 1.00 0.00 H new ATOM 0 HB3 HIS A 44 8.182 4.988 -11.584 1.00 0.00 H new ATOM 0 HD1 HIS A 44 10.309 5.624 -10.120 1.00 0.00 H new ATOM 0 HD2 HIS A 44 9.811 1.534 -10.862 1.00 0.00 H new ATOM 0 HE1 HIS A 44 12.406 4.465 -9.259 1.00 0.00 H new ATOM 719 N GLN A 45 6.575 1.657 -10.121 1.00 0.00 N ATOM 720 CA GLN A 45 6.652 0.242 -9.785 1.00 0.00 C ATOM 721 C GLN A 45 7.618 -0.475 -10.723 1.00 0.00 C ATOM 722 O GLN A 45 8.218 0.143 -11.603 1.00 0.00 O ATOM 723 CB GLN A 45 5.281 -0.439 -9.780 1.00 0.00 C ATOM 724 CG GLN A 45 4.759 -0.750 -8.391 1.00 0.00 C ATOM 725 CD GLN A 45 3.269 -0.544 -8.260 1.00 0.00 C ATOM 726 OE1 GLN A 45 2.746 0.550 -8.455 1.00 0.00 O ATOM 727 NE2 GLN A 45 2.594 -1.588 -7.783 1.00 0.00 N ATOM 0 H GLN A 45 6.070 1.860 -10.983 1.00 0.00 H new ATOM 0 HA GLN A 45 7.033 0.173 -8.766 1.00 0.00 H new ATOM 0 HB2 GLN A 45 4.565 0.203 -10.292 1.00 0.00 H new ATOM 0 HB3 GLN A 45 5.343 -1.366 -10.351 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.001 -1.783 -8.141 1.00 0.00 H new ATOM 0 HG3 GLN A 45 5.273 -0.118 -7.666 1.00 0.00 H new ATOM 0 HE21 GLN A 45 3.069 -2.479 -7.636 1.00 0.00 H new ATOM 0 HE22 GLN A 45 1.602 -1.497 -7.564 1.00 0.00 H new ATOM 736 N MET A 46 7.915 -1.728 -10.389 1.00 0.00 N ATOM 737 CA MET A 46 9.019 -2.442 -11.020 1.00 0.00 C ATOM 738 C MET A 46 8.777 -2.580 -12.518 1.00 0.00 C ATOM 739 O MET A 46 9.661 -2.317 -13.332 1.00 0.00 O ATOM 740 CB MET A 46 9.246 -3.796 -10.351 1.00 0.00 C ATOM 741 CG MET A 46 10.546 -4.409 -10.806 1.00 0.00 C ATOM 742 SD MET A 46 10.670 -6.063 -10.035 1.00 0.00 S ATOM 743 CE MET A 46 10.572 -7.097 -11.507 1.00 0.00 C ATOM 0 H MET A 46 7.408 -2.268 -9.687 1.00 0.00 H new ATOM 0 HA MET A 46 9.932 -1.862 -10.886 1.00 0.00 H new ATOM 0 HB2 MET A 46 9.256 -3.674 -9.268 1.00 0.00 H new ATOM 0 HB3 MET A 46 8.420 -4.467 -10.588 1.00 0.00 H new ATOM 0 HG2 MET A 46 10.573 -4.489 -11.893 1.00 0.00 H new ATOM 0 HG3 MET A 46 11.389 -3.784 -10.511 1.00 0.00 H new ATOM 0 HE1 MET A 46 10.633 -8.147 -11.219 1.00 0.00 H new ATOM 0 HE2 MET A 46 9.626 -6.915 -12.017 1.00 0.00 H new ATOM 0 HE3 MET A 46 11.398 -6.856 -12.176 1.00 0.00 H new ATOM 753 N LYS A 47 7.503 -2.752 -12.869 1.00 0.00 N ATOM 754 CA LYS A 47 7.114 -2.869 -14.267 1.00 0.00 C ATOM 755 C LYS A 47 7.433 -1.583 -15.019 1.00 0.00 C ATOM 756 O LYS A 47 7.510 -1.561 -16.245 1.00 0.00 O ATOM 757 CB LYS A 47 5.623 -3.180 -14.419 1.00 0.00 C ATOM 758 CG LYS A 47 5.313 -4.672 -14.549 1.00 0.00 C ATOM 759 CD LYS A 47 4.817 -5.293 -13.257 1.00 0.00 C ATOM 760 CE LYS A 47 4.250 -6.647 -13.400 1.00 0.00 C ATOM 761 NZ LYS A 47 3.400 -6.767 -14.593 1.00 0.00 N ATOM 0 H LYS A 47 6.730 -2.813 -12.207 1.00 0.00 H new ATOM 0 HA LYS A 47 7.685 -3.696 -14.688 1.00 0.00 H new ATOM 0 HB2 LYS A 47 5.089 -2.781 -13.557 1.00 0.00 H new ATOM 0 HB3 LYS A 47 5.241 -2.661 -15.298 1.00 0.00 H new ATOM 0 HG2 LYS A 47 4.561 -4.814 -15.325 1.00 0.00 H new ATOM 0 HG3 LYS A 47 6.211 -5.196 -14.875 1.00 0.00 H new ATOM 0 HD2 LYS A 47 5.644 -5.334 -12.549 1.00 0.00 H new ATOM 0 HD3 LYS A 47 4.059 -4.641 -12.824 1.00 0.00 H new ATOM 0 HE2 LYS A 47 5.060 -7.374 -13.458 1.00 0.00 H new ATOM 0 HE3 LYS A 47 3.665 -6.890 -12.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 2.802 -7.614 -14.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 2.797 -5.924 -14.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 3.999 -6.848 -15.439 1.00 0.00 H new ATOM 775 N ASP A 48 7.546 -0.495 -14.263 1.00 0.00 N ATOM 776 CA ASP A 48 7.770 0.818 -14.850 1.00 0.00 C ATOM 777 C ASP A 48 9.032 1.452 -14.272 1.00 0.00 C ATOM 778 O ASP A 48 9.265 2.651 -14.428 1.00 0.00 O ATOM 779 CB ASP A 48 6.527 1.700 -14.751 1.00 0.00 C ATOM 780 CG ASP A 48 5.511 1.430 -15.845 1.00 0.00 C ATOM 781 OD1 ASP A 48 5.972 1.217 -16.988 1.00 0.00 O ATOM 782 OD2 ASP A 48 4.296 1.432 -15.598 1.00 0.00 O ATOM 0 H ASP A 48 7.486 -0.498 -13.245 1.00 0.00 H new ATOM 0 HA ASP A 48 7.948 0.703 -15.919 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.056 1.544 -13.781 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.828 2.747 -14.795 1.00 0.00 H new ATOM 787 N CYS A 49 9.934 0.595 -13.802 1.00 0.00 N ATOM 788 CA CYS A 49 11.273 1.029 -13.425 1.00 0.00 C ATOM 789 C CYS A 49 12.110 1.308 -14.668 1.00 0.00 C ATOM 790 O CYS A 49 12.374 0.407 -15.467 1.00 0.00 O ATOM 791 CB CYS A 49 11.947 0.003 -12.514 1.00 0.00 C ATOM 792 SG CYS A 49 13.339 0.655 -11.561 1.00 0.00 S ATOM 0 H CYS A 49 9.761 -0.402 -13.674 1.00 0.00 H new ATOM 0 HA CYS A 49 11.189 1.957 -12.860 1.00 0.00 H new ATOM 0 HB2 CYS A 49 11.204 -0.396 -11.823 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.297 -0.831 -13.122 1.00 0.00 H new ATOM 0 HG CYS A 49 12.912 1.565 -10.736 1.00 0.00 H new