USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=9 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 -171:sc= 0.229 USER MOD Set 1.2: A 39 CYS SG : rot -121:sc= 0.497 USER MOD Set 1.3: A 44 HIS : no HE2:sc= 1.07 K(o=3,f=-6.2) USER MOD Set 1.4: A 49 CYS SG : rot 94:sc= 1.23 USER MOD Set 2.1: A 15 CYS SG : rot 169:sc= 0.698 USER MOD Set 2.2: A 17 ASN : amide:sc= -0.315 X(o=1,f=1.1) USER MOD Set 2.3: A 18 CYS SG : rot -54:sc= 0.548 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -0.0191 K(o=1,f=-4) USER MOD Set 2.5: A 28 CYS SG : rot 139:sc= 0.0991 USER MOD Single : A 20 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.256) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.471 X(o=-0.47,f=-0.22) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.788 K(o=-0.79,f=-3.1!) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 263 N CYS A 15 -2.512 6.271 9.832 1.00 0.00 N ATOM 264 CA CYS A 15 -1.731 7.126 8.937 1.00 0.00 C ATOM 265 C CYS A 15 -2.414 7.217 7.577 1.00 0.00 C ATOM 266 O CYS A 15 -2.273 6.323 6.738 1.00 0.00 O ATOM 267 CB CYS A 15 -0.303 6.595 8.824 1.00 0.00 C ATOM 268 SG CYS A 15 0.866 7.699 8.008 1.00 0.00 S ATOM 0 HA CYS A 15 -1.677 8.135 9.347 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.067 6.377 9.826 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.326 5.650 8.280 1.00 0.00 H new ATOM 0 HG CYS A 15 2.075 7.253 8.178 1.00 0.00 H new ATOM 273 N PHE A 16 -2.834 8.439 7.242 1.00 0.00 N ATOM 274 CA PHE A 16 -3.483 8.694 5.969 1.00 0.00 C ATOM 275 C PHE A 16 -2.508 8.609 4.804 1.00 0.00 C ATOM 276 O PHE A 16 -2.912 8.737 3.640 1.00 0.00 O ATOM 277 CB PHE A 16 -4.211 10.067 5.912 1.00 0.00 C ATOM 278 CG PHE A 16 -5.461 10.076 6.749 1.00 0.00 C ATOM 279 CD1 PHE A 16 -6.443 9.133 6.436 1.00 0.00 C ATOM 280 CD2 PHE A 16 -5.617 10.877 7.880 1.00 0.00 C ATOM 281 CE1 PHE A 16 -7.579 8.999 7.219 1.00 0.00 C ATOM 282 CE2 PHE A 16 -6.754 10.758 8.685 1.00 0.00 C ATOM 283 CZ PHE A 16 -7.717 9.784 8.367 1.00 0.00 C ATOM 0 H PHE A 16 -2.733 9.261 7.838 1.00 0.00 H new ATOM 0 HA PHE A 16 -4.232 7.907 5.879 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.537 10.850 6.259 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -4.465 10.300 4.878 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -6.315 8.499 5.571 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -4.853 11.596 8.136 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -8.350 8.295 6.944 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -6.891 11.405 9.539 1.00 0.00 H new ATOM 0 HZ PHE A 16 -8.569 9.641 9.015 1.00 0.00 H new ATOM 293 N ASN A 17 -1.219 8.635 5.110 1.00 0.00 N ATOM 294 CA ASN A 17 -0.202 9.032 4.130 1.00 0.00 C ATOM 295 C ASN A 17 0.327 7.802 3.405 1.00 0.00 C ATOM 296 O ASN A 17 0.261 7.706 2.181 1.00 0.00 O ATOM 297 CB ASN A 17 0.881 9.874 4.807 1.00 0.00 C ATOM 298 CG ASN A 17 1.846 10.513 3.832 1.00 0.00 C ATOM 299 OD1 ASN A 17 1.674 11.681 3.444 1.00 0.00 O ATOM 300 ND2 ASN A 17 2.740 9.693 3.270 1.00 0.00 N ATOM 0 H ASN A 17 -0.846 8.387 6.027 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.640 9.671 3.363 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.405 10.655 5.400 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.440 9.244 5.499 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.313 10.019 2.492 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.849 8.741 3.620 1.00 0.00 H new ATOM 307 N CYS A 18 0.712 6.799 4.194 1.00 0.00 N ATOM 308 CA CYS A 18 1.069 5.498 3.643 1.00 0.00 C ATOM 309 C CYS A 18 -0.156 4.600 3.552 1.00 0.00 C ATOM 310 O CYS A 18 -0.219 3.681 2.738 1.00 0.00 O ATOM 311 CB CYS A 18 2.203 4.849 4.427 1.00 0.00 C ATOM 312 SG CYS A 18 1.894 4.644 6.195 1.00 0.00 S ATOM 0 H CYS A 18 0.783 6.864 5.209 1.00 0.00 H new ATOM 0 HA CYS A 18 1.441 5.648 2.630 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.409 3.870 3.994 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.103 5.450 4.299 1.00 0.00 H new ATOM 0 HG CYS A 18 1.565 5.790 6.714 1.00 0.00 H new ATOM 317 N GLY A 19 -1.124 4.863 4.426 1.00 0.00 N ATOM 318 CA GLY A 19 -2.333 4.057 4.488 1.00 0.00 C ATOM 319 C GLY A 19 -2.381 3.264 5.790 1.00 0.00 C ATOM 320 O GLY A 19 -3.428 2.742 6.175 1.00 0.00 O ATOM 0 H GLY A 19 -1.092 5.628 5.099 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.210 4.700 4.415 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.366 3.375 3.639 1.00 0.00 H new ATOM 324 N LYS A 20 -1.194 2.960 6.310 1.00 0.00 N ATOM 325 CA LYS A 20 -1.066 2.073 7.457 1.00 0.00 C ATOM 326 C LYS A 20 -1.717 2.698 8.687 1.00 0.00 C ATOM 327 O LYS A 20 -1.621 3.906 8.906 1.00 0.00 O ATOM 328 CB LYS A 20 0.400 1.764 7.774 1.00 0.00 C ATOM 329 CG LYS A 20 1.136 1.034 6.651 1.00 0.00 C ATOM 330 CD LYS A 20 0.799 -0.443 6.579 1.00 0.00 C ATOM 331 CE LYS A 20 0.892 -1.032 5.230 1.00 0.00 C ATOM 332 NZ LYS A 20 2.079 -0.563 4.503 1.00 0.00 N ATOM 0 H LYS A 20 -0.308 3.317 5.953 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.570 1.142 7.200 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.920 2.698 7.989 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.446 1.158 8.679 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.890 1.503 5.699 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.210 1.149 6.795 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.469 -0.987 7.245 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.213 -0.589 6.955 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.923 -2.119 5.311 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.004 -0.780 4.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.277 -1.206 3.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.906 0.395 4.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.896 -0.545 5.147 1.00 0.00 H new ATOM 346 N GLU A 21 -2.158 1.833 9.597 1.00 0.00 N ATOM 347 CA GLU A 21 -2.586 2.268 10.920 1.00 0.00 C ATOM 348 C GLU A 21 -1.451 2.103 11.926 1.00 0.00 C ATOM 349 O GLU A 21 -0.844 1.037 12.026 1.00 0.00 O ATOM 350 CB GLU A 21 -3.803 1.420 11.311 1.00 0.00 C ATOM 351 CG GLU A 21 -3.733 0.122 11.881 1.00 0.00 C ATOM 352 CD GLU A 21 -3.220 -0.983 11.006 1.00 0.00 C ATOM 353 OE1 GLU A 21 -3.540 -1.137 9.840 1.00 0.00 O ATOM 354 OE2 GLU A 21 -2.397 -1.712 11.600 1.00 0.00 O ATOM 0 H GLU A 21 -2.228 0.827 9.441 1.00 0.00 H new ATOM 0 HA GLU A 21 -2.855 3.324 10.913 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.379 2.025 12.011 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.403 1.320 10.407 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.098 0.175 12.766 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.732 -0.152 12.221 1.00 0.00 H new ATOM 361 N GLY A 22 -1.316 3.097 12.800 1.00 0.00 N ATOM 362 CA GLY A 22 -0.441 2.977 13.959 1.00 0.00 C ATOM 363 C GLY A 22 0.264 4.298 14.235 1.00 0.00 C ATOM 364 O GLY A 22 0.043 4.939 15.260 1.00 0.00 O ATOM 0 H GLY A 22 -1.801 3.992 12.727 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.022 2.679 14.832 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.297 2.194 13.785 1.00 0.00 H new ATOM 368 N HIS A 23 1.076 4.723 13.270 1.00 0.00 N ATOM 369 CA HIS A 23 1.703 6.038 13.334 1.00 0.00 C ATOM 370 C HIS A 23 0.868 7.061 12.576 1.00 0.00 C ATOM 371 O HIS A 23 -0.203 6.752 12.057 1.00 0.00 O ATOM 372 CB HIS A 23 3.155 6.057 12.793 1.00 0.00 C ATOM 373 CG HIS A 23 3.231 5.696 11.336 1.00 0.00 C ATOM 374 ND1 HIS A 23 3.178 4.410 10.860 1.00 0.00 N ATOM 375 CD2 HIS A 23 3.106 6.501 10.249 1.00 0.00 C ATOM 376 CE1 HIS A 23 3.048 4.438 9.542 1.00 0.00 C ATOM 377 NE2 HIS A 23 3.008 5.692 9.147 1.00 0.00 N ATOM 0 H HIS A 23 1.313 4.179 12.440 1.00 0.00 H new ATOM 0 HA HIS A 23 1.752 6.296 14.392 1.00 0.00 H new ATOM 0 HB2 HIS A 23 3.581 7.049 12.941 1.00 0.00 H new ATOM 0 HB3 HIS A 23 3.763 5.360 13.369 1.00 0.00 H new ATOM 0 HD1 HIS A 23 3.230 3.566 11.431 1.00 0.00 H new ATOM 0 HD2 HIS A 23 3.087 7.581 10.252 1.00 0.00 H new ATOM 0 HE1 HIS A 23 2.985 3.573 8.898 1.00 0.00 H new ATOM 385 N ILE A 24 1.342 8.304 12.582 1.00 0.00 N ATOM 386 CA ILE A 24 0.578 9.408 12.018 1.00 0.00 C ATOM 387 C ILE A 24 1.296 9.996 10.810 1.00 0.00 C ATOM 388 O ILE A 24 2.498 9.819 10.625 1.00 0.00 O ATOM 389 CB ILE A 24 0.300 10.499 13.121 1.00 0.00 C ATOM 390 CG1 ILE A 24 1.652 11.066 13.627 1.00 0.00 C ATOM 391 CG2 ILE A 24 -0.579 9.971 14.274 1.00 0.00 C ATOM 392 CD1 ILE A 24 1.521 12.259 14.604 1.00 0.00 C ATOM 0 H ILE A 24 2.247 8.569 12.970 1.00 0.00 H new ATOM 0 HA ILE A 24 -0.385 9.032 11.672 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.277 11.306 12.670 1.00 0.00 H new ATOM 0 HG12 ILE A 24 2.205 10.267 14.121 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.245 11.380 12.768 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.737 10.765 15.004 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.541 9.645 13.878 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -0.081 9.130 14.756 1.00 0.00 H new ATOM 0 HD11 ILE A 24 2.514 12.592 14.907 1.00 0.00 H new ATOM 0 HD12 ILE A 24 0.999 13.078 14.110 1.00 0.00 H new ATOM 0 HD13 ILE A 24 0.958 11.948 15.484 1.00 0.00 H new ATOM 404 N ALA A 25 0.575 10.843 10.077 1.00 0.00 N ATOM 405 CA ALA A 25 1.043 11.245 8.741 1.00 0.00 C ATOM 406 C ALA A 25 2.000 12.420 8.855 1.00 0.00 C ATOM 407 O ALA A 25 3.042 12.450 8.187 1.00 0.00 O ATOM 408 CB ALA A 25 -0.189 11.606 7.904 1.00 0.00 C ATOM 0 H ALA A 25 -0.310 11.257 10.369 1.00 0.00 H new ATOM 0 HA ALA A 25 1.587 10.433 8.259 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.126 11.909 6.905 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.845 10.739 7.830 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.725 12.427 8.380 1.00 0.00 H new ATOM 414 N LYS A 26 1.835 13.184 9.936 1.00 0.00 N ATOM 415 CA LYS A 26 2.782 14.226 10.296 1.00 0.00 C ATOM 416 C LYS A 26 4.173 13.645 10.519 1.00 0.00 C ATOM 417 O LYS A 26 5.164 14.374 10.576 1.00 0.00 O ATOM 418 CB LYS A 26 2.349 14.977 11.558 1.00 0.00 C ATOM 419 CG LYS A 26 2.579 16.487 11.489 1.00 0.00 C ATOM 420 CD LYS A 26 1.378 17.250 10.962 1.00 0.00 C ATOM 421 CE LYS A 26 1.485 17.674 9.554 1.00 0.00 C ATOM 422 NZ LYS A 26 0.766 18.930 9.299 1.00 0.00 N ATOM 0 H LYS A 26 1.047 13.095 10.578 1.00 0.00 H new ATOM 0 HA LYS A 26 2.807 14.927 9.462 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.290 14.788 11.736 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.893 14.575 12.413 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.828 16.856 12.484 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.439 16.688 10.850 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.491 16.626 11.073 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.225 18.133 11.582 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.536 17.799 9.292 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.086 16.891 8.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.868 19.191 8.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.242 18.805 9.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.163 19.684 9.895 1.00 0.00 H new ATOM 436 N ASN A 27 4.211 12.348 10.813 1.00 0.00 N ATOM 437 CA ASN A 27 5.440 11.705 11.260 1.00 0.00 C ATOM 438 C ASN A 27 5.812 10.560 10.329 1.00 0.00 C ATOM 439 O ASN A 27 6.468 9.598 10.723 1.00 0.00 O ATOM 440 CB ASN A 27 5.364 11.316 12.735 1.00 0.00 C ATOM 441 CG ASN A 27 6.645 11.601 13.496 1.00 0.00 C ATOM 442 OD1 ASN A 27 7.185 10.721 14.182 1.00 0.00 O ATOM 443 ND2 ASN A 27 7.163 12.820 13.343 1.00 0.00 N ATOM 0 H ASN A 27 3.406 11.724 10.750 1.00 0.00 H new ATOM 0 HA ASN A 27 6.260 12.420 11.200 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.542 11.857 13.205 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.132 10.254 12.812 1.00 0.00 H new ATOM 0 HD21 ASN A 27 8.042 13.062 13.801 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.681 13.511 12.768 1.00 0.00 H new ATOM 450 N CYS A 28 5.443 10.718 9.059 1.00 0.00 N ATOM 451 CA CYS A 28 5.569 9.615 8.102 1.00 0.00 C ATOM 452 C CYS A 28 6.763 9.860 7.186 1.00 0.00 C ATOM 453 O CYS A 28 6.625 10.457 6.116 1.00 0.00 O ATOM 454 CB CYS A 28 4.268 9.449 7.320 1.00 0.00 C ATOM 455 SG CYS A 28 4.158 7.947 6.329 1.00 0.00 S ATOM 0 H CYS A 28 5.061 11.581 8.672 1.00 0.00 H new ATOM 0 HA CYS A 28 5.749 8.682 8.636 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.435 9.464 8.023 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.145 10.310 6.662 1.00 0.00 H new ATOM 0 HG CYS A 28 2.961 7.449 6.427 1.00 0.00 H new ATOM 585 N CYS A 36 16.147 -0.752 -7.607 1.00 0.00 N ATOM 586 CA CYS A 36 15.390 -1.898 -8.100 1.00 0.00 C ATOM 587 C CYS A 36 15.667 -3.125 -7.241 1.00 0.00 C ATOM 588 O CYS A 36 16.766 -3.675 -7.242 1.00 0.00 O ATOM 589 CB CYS A 36 15.691 -2.163 -9.574 1.00 0.00 C ATOM 590 SG CYS A 36 14.467 -3.204 -10.407 1.00 0.00 S ATOM 0 HA CYS A 36 14.327 -1.669 -8.025 1.00 0.00 H new ATOM 0 HB2 CYS A 36 15.756 -1.209 -10.097 1.00 0.00 H new ATOM 0 HB3 CYS A 36 16.669 -2.637 -9.654 1.00 0.00 H new ATOM 0 HG CYS A 36 14.902 -3.523 -11.590 1.00 0.00 H new ATOM 595 N TRP A 37 14.709 -3.422 -6.362 1.00 0.00 N ATOM 596 CA TRP A 37 14.804 -4.617 -5.527 1.00 0.00 C ATOM 597 C TRP A 37 14.333 -5.859 -6.250 1.00 0.00 C ATOM 598 O TRP A 37 14.401 -6.974 -5.713 1.00 0.00 O ATOM 599 CB TRP A 37 14.091 -4.370 -4.192 1.00 0.00 C ATOM 600 CG TRP A 37 13.917 -5.552 -3.310 1.00 0.00 C ATOM 601 CD1 TRP A 37 12.933 -6.504 -3.377 1.00 0.00 C ATOM 602 CD2 TRP A 37 14.696 -5.874 -2.145 1.00 0.00 C ATOM 603 NE1 TRP A 37 13.130 -7.459 -2.406 1.00 0.00 N ATOM 604 CE2 TRP A 37 14.186 -7.084 -1.625 1.00 0.00 C ATOM 605 CE3 TRP A 37 15.795 -5.276 -1.538 1.00 0.00 C ATOM 606 CZ2 TRP A 37 14.738 -7.702 -0.512 1.00 0.00 C ATOM 607 CZ3 TRP A 37 16.346 -5.891 -0.432 1.00 0.00 C ATOM 608 CH2 TRP A 37 15.829 -7.080 0.076 1.00 0.00 C ATOM 0 H TRP A 37 13.871 -2.860 -6.212 1.00 0.00 H new ATOM 0 HA TRP A 37 15.853 -4.814 -5.304 1.00 0.00 H new ATOM 0 HB2 TRP A 37 14.648 -3.612 -3.642 1.00 0.00 H new ATOM 0 HB3 TRP A 37 13.106 -3.952 -4.402 1.00 0.00 H new ATOM 0 HD1 TRP A 37 12.121 -6.504 -4.089 1.00 0.00 H new ATOM 0 HE1 TRP A 37 12.578 -8.308 -2.289 1.00 0.00 H new ATOM 0 HE3 TRP A 37 16.207 -4.354 -1.922 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 14.336 -8.625 -0.121 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 17.199 -5.439 0.051 1.00 0.00 H new ATOM 0 HH2 TRP A 37 16.287 -7.527 0.946 1.00 0.00 H new ATOM 619 N LYS A 38 13.740 -5.662 -7.424 1.00 0.00 N ATOM 620 CA LYS A 38 13.262 -6.787 -8.227 1.00 0.00 C ATOM 621 C LYS A 38 14.441 -7.664 -8.643 1.00 0.00 C ATOM 622 O LYS A 38 14.635 -8.755 -8.105 1.00 0.00 O ATOM 623 CB LYS A 38 12.549 -6.297 -9.491 1.00 0.00 C ATOM 624 CG LYS A 38 11.868 -7.406 -10.290 1.00 0.00 C ATOM 625 CD LYS A 38 12.807 -8.119 -11.244 1.00 0.00 C ATOM 626 CE LYS A 38 13.188 -9.483 -10.831 1.00 0.00 C ATOM 627 NZ LYS A 38 12.225 -10.490 -11.296 1.00 0.00 N ATOM 0 H LYS A 38 13.579 -4.744 -7.839 1.00 0.00 H new ATOM 0 HA LYS A 38 12.560 -7.358 -7.619 1.00 0.00 H new ATOM 0 HB2 LYS A 38 11.802 -5.555 -9.210 1.00 0.00 H new ATOM 0 HB3 LYS A 38 13.273 -5.794 -10.132 1.00 0.00 H new ATOM 0 HG2 LYS A 38 11.442 -8.133 -9.599 1.00 0.00 H new ATOM 0 HG3 LYS A 38 11.040 -6.981 -10.856 1.00 0.00 H new ATOM 0 HD2 LYS A 38 12.336 -8.170 -12.226 1.00 0.00 H new ATOM 0 HD3 LYS A 38 13.712 -7.522 -11.355 1.00 0.00 H new ATOM 0 HE2 LYS A 38 14.177 -9.718 -11.225 1.00 0.00 H new ATOM 0 HE3 LYS A 38 13.260 -9.525 -9.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 12.531 -11.434 -10.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 11.286 -10.282 -10.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 12.174 -10.468 -12.335 1.00 0.00 H new ATOM 641 N CYS A 39 15.358 -7.056 -9.393 1.00 0.00 N ATOM 642 CA CYS A 39 16.647 -7.673 -9.671 1.00 0.00 C ATOM 643 C CYS A 39 17.592 -7.493 -8.488 1.00 0.00 C ATOM 644 O CYS A 39 18.304 -8.420 -8.099 1.00 0.00 O ATOM 645 CB CYS A 39 17.254 -7.143 -10.966 1.00 0.00 C ATOM 646 SG CYS A 39 17.416 -5.344 -11.048 1.00 0.00 S ATOM 0 H CYS A 39 15.230 -6.137 -9.817 1.00 0.00 H new ATOM 0 HA CYS A 39 16.488 -8.742 -9.813 1.00 0.00 H new ATOM 0 HB2 CYS A 39 18.240 -7.589 -11.097 1.00 0.00 H new ATOM 0 HB3 CYS A 39 16.639 -7.477 -11.802 1.00 0.00 H new ATOM 0 HG CYS A 39 16.743 -4.894 -12.065 1.00 0.00 H new ATOM 651 N GLY A 40 17.421 -6.373 -7.791 1.00 0.00 N ATOM 652 CA GLY A 40 18.128 -6.138 -6.540 1.00 0.00 C ATOM 653 C GLY A 40 19.316 -5.208 -6.768 1.00 0.00 C ATOM 654 O GLY A 40 20.376 -5.380 -6.163 1.00 0.00 O ATOM 0 H GLY A 40 16.799 -5.615 -8.073 1.00 0.00 H new ATOM 0 HA2 GLY A 40 17.450 -5.699 -5.808 1.00 0.00 H new ATOM 0 HA3 GLY A 40 18.474 -7.085 -6.126 1.00 0.00 H new ATOM 658 N LYS A 41 19.203 -4.383 -7.806 1.00 0.00 N ATOM 659 CA LYS A 41 20.342 -3.622 -8.302 1.00 0.00 C ATOM 660 C LYS A 41 19.958 -2.158 -8.495 1.00 0.00 C ATOM 661 O LYS A 41 18.776 -1.814 -8.528 1.00 0.00 O ATOM 662 CB LYS A 41 20.863 -4.179 -9.628 1.00 0.00 C ATOM 663 CG LYS A 41 22.388 -4.194 -9.738 1.00 0.00 C ATOM 664 CD LYS A 41 22.997 -5.542 -9.401 1.00 0.00 C ATOM 665 CE LYS A 41 22.569 -6.649 -10.275 1.00 0.00 C ATOM 666 NZ LYS A 41 23.445 -7.822 -10.151 1.00 0.00 N ATOM 0 H LYS A 41 18.335 -4.226 -8.318 1.00 0.00 H new ATOM 0 HA LYS A 41 21.133 -3.705 -7.557 1.00 0.00 H new ATOM 0 HB2 LYS A 41 20.489 -5.195 -9.756 1.00 0.00 H new ATOM 0 HB3 LYS A 41 20.455 -3.584 -10.446 1.00 0.00 H new ATOM 0 HG2 LYS A 41 22.676 -3.916 -10.752 1.00 0.00 H new ATOM 0 HG3 LYS A 41 22.802 -3.438 -9.070 1.00 0.00 H new ATOM 0 HD2 LYS A 41 24.083 -5.457 -9.451 1.00 0.00 H new ATOM 0 HD3 LYS A 41 22.744 -5.792 -8.371 1.00 0.00 H new ATOM 0 HE2 LYS A 41 21.547 -6.933 -10.025 1.00 0.00 H new ATOM 0 HE3 LYS A 41 22.562 -6.310 -11.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 23.107 -8.576 -10.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 24.416 -7.559 -10.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 23.432 -8.162 -9.168 1.00 0.00 H new ATOM 680 N GLU A 42 20.956 -1.348 -8.840 1.00 0.00 N ATOM 681 CA GLU A 42 20.706 0.004 -9.326 1.00 0.00 C ATOM 682 C GLU A 42 20.904 0.069 -10.836 1.00 0.00 C ATOM 683 O GLU A 42 21.367 -0.888 -11.458 1.00 0.00 O ATOM 684 CB GLU A 42 21.678 0.941 -8.596 1.00 0.00 C ATOM 685 CG GLU A 42 23.015 1.190 -9.002 1.00 0.00 C ATOM 686 CD GLU A 42 23.221 2.174 -10.114 1.00 0.00 C ATOM 687 OE1 GLU A 42 22.999 3.350 -9.752 1.00 0.00 O ATOM 688 OE2 GLU A 42 23.614 1.876 -11.229 1.00 0.00 O ATOM 0 H GLU A 42 21.942 -1.604 -8.792 1.00 0.00 H new ATOM 0 HA GLU A 42 19.678 0.305 -9.126 1.00 0.00 H new ATOM 0 HB2 GLU A 42 21.188 1.914 -8.559 1.00 0.00 H new ATOM 0 HB3 GLU A 42 21.737 0.575 -7.571 1.00 0.00 H new ATOM 0 HG2 GLU A 42 23.572 1.540 -8.133 1.00 0.00 H new ATOM 0 HG3 GLU A 42 23.459 0.241 -9.304 1.00 0.00 H new ATOM 695 N GLY A 43 20.803 1.288 -11.365 1.00 0.00 N ATOM 696 CA GLY A 43 21.010 1.516 -12.787 1.00 0.00 C ATOM 697 C GLY A 43 19.672 1.642 -13.508 1.00 0.00 C ATOM 698 O GLY A 43 19.540 2.403 -14.468 1.00 0.00 O ATOM 0 H GLY A 43 20.580 2.127 -10.829 1.00 0.00 H new ATOM 0 HA2 GLY A 43 21.596 2.423 -12.934 1.00 0.00 H new ATOM 0 HA3 GLY A 43 21.584 0.693 -13.214 1.00 0.00 H new ATOM 702 N HIS A 44 18.645 1.044 -12.912 1.00 0.00 N ATOM 703 CA HIS A 44 17.275 1.253 -13.364 1.00 0.00 C ATOM 704 C HIS A 44 16.304 1.119 -12.196 1.00 0.00 C ATOM 705 O HIS A 44 16.672 0.652 -11.117 1.00 0.00 O ATOM 706 CB HIS A 44 16.842 0.285 -14.495 1.00 0.00 C ATOM 707 CG HIS A 44 16.883 -1.152 -14.068 1.00 0.00 C ATOM 708 ND1 HIS A 44 17.985 -1.960 -14.180 1.00 0.00 N ATOM 709 CD2 HIS A 44 15.954 -1.876 -13.393 1.00 0.00 C ATOM 710 CE1 HIS A 44 17.740 -3.114 -13.578 1.00 0.00 C ATOM 711 NE2 HIS A 44 16.528 -3.078 -13.068 1.00 0.00 N ATOM 0 H HIS A 44 18.736 0.412 -12.116 1.00 0.00 H new ATOM 0 HA HIS A 44 17.247 2.263 -13.773 1.00 0.00 H new ATOM 0 HB2 HIS A 44 15.831 0.536 -14.817 1.00 0.00 H new ATOM 0 HB3 HIS A 44 17.495 0.423 -15.357 1.00 0.00 H new ATOM 0 HD1 HIS A 44 18.855 -1.712 -14.652 1.00 0.00 H new ATOM 0 HD2 HIS A 44 14.948 -1.563 -13.156 1.00 0.00 H new ATOM 0 HE1 HIS A 44 18.423 -3.948 -13.516 1.00 0.00 H new ATOM 719 N GLN A 45 15.023 1.317 -12.496 1.00 0.00 N ATOM 720 CA GLN A 45 13.961 1.024 -11.543 1.00 0.00 C ATOM 721 C GLN A 45 13.101 -0.130 -12.047 1.00 0.00 C ATOM 722 O GLN A 45 13.038 -0.396 -13.247 1.00 0.00 O ATOM 723 CB GLN A 45 13.103 2.251 -11.222 1.00 0.00 C ATOM 724 CG GLN A 45 12.212 2.072 -10.009 1.00 0.00 C ATOM 725 CD GLN A 45 12.967 1.632 -8.779 1.00 0.00 C ATOM 726 OE1 GLN A 45 12.588 0.695 -8.082 1.00 0.00 O ATOM 727 NE2 GLN A 45 14.084 2.312 -8.528 1.00 0.00 N ATOM 0 H GLN A 45 14.697 1.679 -13.392 1.00 0.00 H new ATOM 0 HA GLN A 45 14.438 0.728 -10.608 1.00 0.00 H new ATOM 0 HB2 GLN A 45 13.757 3.108 -11.058 1.00 0.00 H new ATOM 0 HB3 GLN A 45 12.482 2.485 -12.087 1.00 0.00 H new ATOM 0 HG2 GLN A 45 11.702 3.012 -9.798 1.00 0.00 H new ATOM 0 HG3 GLN A 45 11.441 1.336 -10.237 1.00 0.00 H new ATOM 0 HE21 GLN A 45 14.359 3.084 -9.136 1.00 0.00 H new ATOM 0 HE22 GLN A 45 14.665 2.061 -7.728 1.00 0.00 H new ATOM 736 N MET A 46 12.211 -0.590 -11.164 1.00 0.00 N ATOM 737 CA MET A 46 11.296 -1.669 -11.509 1.00 0.00 C ATOM 738 C MET A 46 10.386 -1.248 -12.659 1.00 0.00 C ATOM 739 O MET A 46 10.210 -1.989 -13.628 1.00 0.00 O ATOM 740 CB MET A 46 10.497 -2.121 -10.289 1.00 0.00 C ATOM 741 CG MET A 46 9.847 -0.945 -9.606 1.00 0.00 C ATOM 742 SD MET A 46 9.040 -1.571 -8.088 1.00 0.00 S ATOM 743 CE MET A 46 8.204 -0.071 -7.544 1.00 0.00 C ATOM 0 H MET A 46 12.108 -0.233 -10.214 1.00 0.00 H new ATOM 0 HA MET A 46 11.880 -2.526 -11.845 1.00 0.00 H new ATOM 0 HB2 MET A 46 9.734 -2.837 -10.594 1.00 0.00 H new ATOM 0 HB3 MET A 46 11.155 -2.635 -9.589 1.00 0.00 H new ATOM 0 HG2 MET A 46 10.589 -0.185 -9.361 1.00 0.00 H new ATOM 0 HG3 MET A 46 9.116 -0.475 -10.264 1.00 0.00 H new ATOM 0 HE1 MET A 46 7.658 -0.273 -6.623 1.00 0.00 H new ATOM 0 HE2 MET A 46 8.941 0.712 -7.365 1.00 0.00 H new ATOM 0 HE3 MET A 46 7.507 0.257 -8.315 1.00 0.00 H new ATOM 753 N LYS A 47 10.092 0.052 -12.692 1.00 0.00 N ATOM 754 CA LYS A 47 9.277 0.615 -13.760 1.00 0.00 C ATOM 755 C LYS A 47 9.963 0.432 -15.108 1.00 0.00 C ATOM 756 O LYS A 47 9.378 -0.093 -16.054 1.00 0.00 O ATOM 757 CB LYS A 47 9.001 2.105 -13.539 1.00 0.00 C ATOM 758 CG LYS A 47 7.839 2.648 -14.371 1.00 0.00 C ATOM 759 CD LYS A 47 8.269 3.692 -15.385 1.00 0.00 C ATOM 760 CE LYS A 47 8.093 3.292 -16.794 1.00 0.00 C ATOM 761 NZ LYS A 47 8.775 4.209 -17.717 1.00 0.00 N ATOM 0 H LYS A 47 10.405 0.728 -11.995 1.00 0.00 H new ATOM 0 HA LYS A 47 8.327 0.081 -13.752 1.00 0.00 H new ATOM 0 HB2 LYS A 47 8.789 2.273 -12.483 1.00 0.00 H new ATOM 0 HB3 LYS A 47 9.902 2.671 -13.777 1.00 0.00 H new ATOM 0 HG2 LYS A 47 7.356 1.822 -14.892 1.00 0.00 H new ATOM 0 HG3 LYS A 47 7.095 3.083 -13.704 1.00 0.00 H new ATOM 0 HD2 LYS A 47 7.702 4.606 -15.208 1.00 0.00 H new ATOM 0 HD3 LYS A 47 9.319 3.930 -15.218 1.00 0.00 H new ATOM 0 HE2 LYS A 47 8.479 2.283 -16.935 1.00 0.00 H new ATOM 0 HE3 LYS A 47 7.030 3.263 -17.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 8.626 3.891 -18.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 8.389 5.168 -17.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 9.794 4.218 -17.508 1.00 0.00 H new ATOM 775 N ASP A 48 11.258 0.734 -15.134 1.00 0.00 N ATOM 776 CA ASP A 48 12.076 0.480 -16.311 1.00 0.00 C ATOM 777 C ASP A 48 12.303 -1.019 -16.490 1.00 0.00 C ATOM 778 O ASP A 48 12.761 -1.464 -17.544 1.00 0.00 O ATOM 779 CB ASP A 48 13.358 1.308 -16.297 1.00 0.00 C ATOM 780 CG ASP A 48 14.260 1.037 -17.487 1.00 0.00 C ATOM 781 OD1 ASP A 48 13.688 0.815 -18.576 1.00 0.00 O ATOM 782 OD2 ASP A 48 15.493 1.034 -17.360 1.00 0.00 O ATOM 0 H ASP A 48 11.761 1.155 -14.353 1.00 0.00 H new ATOM 0 HA ASP A 48 11.536 0.815 -17.197 1.00 0.00 H new ATOM 0 HB2 ASP A 48 13.099 2.367 -16.280 1.00 0.00 H new ATOM 0 HB3 ASP A 48 13.907 1.100 -15.379 1.00 0.00 H new ATOM 787 N CYS A 49 12.237 -1.740 -15.374 1.00 0.00 N ATOM 788 CA CYS A 49 12.688 -3.125 -15.331 1.00 0.00 C ATOM 789 C CYS A 49 11.722 -4.024 -16.091 1.00 0.00 C ATOM 790 O CYS A 49 10.541 -4.114 -15.768 1.00 0.00 O ATOM 791 CB CYS A 49 12.876 -3.595 -13.888 1.00 0.00 C ATOM 792 SG CYS A 49 14.037 -4.969 -13.696 1.00 0.00 S ATOM 0 H CYS A 49 11.875 -1.387 -14.488 1.00 0.00 H new ATOM 0 HA CYS A 49 13.659 -3.187 -15.822 1.00 0.00 H new ATOM 0 HB2 CYS A 49 13.224 -2.755 -13.287 1.00 0.00 H new ATOM 0 HB3 CYS A 49 11.908 -3.894 -13.487 1.00 0.00 H new ATOM 0 HG CYS A 49 15.219 -4.503 -13.420 1.00 0.00 H new