USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 296 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 38 CYS SG : rot -172:sc= -0.293 USER MOD Set 1.2: A 41 CYS SG : rot 180:sc= -0.25 USER MOD Set 1.3: A 59 CYS SG : rot -127:sc= 0.0881 USER MOD Set 1.4: A 62 CYS SG : rot 83:sc= -1.05 USER MOD Set 2.1: A 32 HIS : no HD1:sc= 0.0372 X(o=-0.23,f=-0.4) USER MOD Set 2.2: A 35 CYS SG : rot 128:sc= -0.268 USER MOD Single : A 25 SER OG : rot 30:sc= 0.303 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 33 ASN : amide:sc= -0.821 X(o=-0.82,f=-0.87) USER MOD Single : A 37 ASN : amide:sc= -2.43 K(o=-2.4,f=-4!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.365) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 46:sc= 0.466 USER MOD ----------------------------------------------------------------- ATOM 272 N ILE A 24 9.035 -1.276 4.294 1.00 0.00 N ATOM 273 CA ILE A 24 7.709 -1.120 4.880 1.00 0.00 C ATOM 274 C ILE A 24 7.270 -2.395 5.592 1.00 0.00 C ATOM 275 O ILE A 24 7.152 -3.454 4.974 1.00 0.00 O ATOM 276 CB ILE A 24 6.661 -0.754 3.813 1.00 0.00 C ATOM 277 CG1 ILE A 24 7.117 0.471 3.018 1.00 0.00 C ATOM 278 CG2 ILE A 24 5.310 -0.497 4.464 1.00 0.00 C ATOM 279 CD1 ILE A 24 8.307 0.202 2.123 1.00 0.00 C ATOM 0 HA ILE A 24 7.777 -0.307 5.603 1.00 0.00 H new ATOM 0 HB ILE A 24 6.557 -1.592 3.124 1.00 0.00 H new ATOM 0 HG12 ILE A 24 6.287 0.828 2.408 1.00 0.00 H new ATOM 0 HG13 ILE A 24 7.369 1.272 3.713 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.580 -0.239 3.697 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.983 -1.394 4.990 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.398 0.327 5.172 1.00 0.00 H new ATOM 0 HD11 ILE A 24 8.575 1.114 1.590 1.00 0.00 H new ATOM 0 HD12 ILE A 24 9.152 -0.126 2.729 1.00 0.00 H new ATOM 0 HD13 ILE A 24 8.053 -0.577 1.404 1.00 0.00 H new ATOM 291 N SER A 25 7.027 -2.286 6.894 1.00 0.00 N ATOM 292 CA SER A 25 6.602 -3.431 7.691 1.00 0.00 C ATOM 293 C SER A 25 5.184 -3.230 8.218 1.00 0.00 C ATOM 294 O SER A 25 4.906 -2.266 8.931 1.00 0.00 O ATOM 295 CB SER A 25 7.566 -3.653 8.858 1.00 0.00 C ATOM 296 OG SER A 25 7.682 -2.485 9.652 1.00 0.00 O ATOM 0 H SER A 25 7.117 -1.416 7.420 1.00 0.00 H new ATOM 0 HA SER A 25 6.611 -4.312 7.050 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.213 -4.481 9.473 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.547 -3.935 8.475 1.00 0.00 H new ATOM 0 HG SER A 25 6.842 -1.981 9.617 1.00 0.00 H new ATOM 302 N PHE A 26 4.291 -4.147 7.861 1.00 0.00 N ATOM 303 CA PHE A 26 2.902 -4.071 8.297 1.00 0.00 C ATOM 304 C PHE A 26 2.576 -5.196 9.274 1.00 0.00 C ATOM 305 O PHE A 26 3.396 -6.083 9.511 1.00 0.00 O ATOM 306 CB PHE A 26 1.963 -4.140 7.090 1.00 0.00 C ATOM 307 CG PHE A 26 0.541 -3.784 7.417 1.00 0.00 C ATOM 308 CD1 PHE A 26 0.227 -2.541 7.941 1.00 0.00 C ATOM 309 CD2 PHE A 26 -0.483 -4.692 7.199 1.00 0.00 C ATOM 310 CE1 PHE A 26 -1.081 -2.209 8.242 1.00 0.00 C ATOM 311 CE2 PHE A 26 -1.792 -4.367 7.497 1.00 0.00 C ATOM 312 CZ PHE A 26 -2.091 -3.124 8.021 1.00 0.00 C ATOM 0 H PHE A 26 4.505 -4.951 7.271 1.00 0.00 H new ATOM 0 HA PHE A 26 2.759 -3.118 8.807 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.329 -3.466 6.316 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.991 -5.147 6.675 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.014 -1.822 8.117 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.255 -5.666 6.791 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.312 -1.236 8.649 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.581 -5.083 7.321 1.00 0.00 H new ATOM 0 HZ PHE A 26 -3.113 -2.869 8.257 1.00 0.00 H new ATOM 322 N GLU A 27 1.373 -5.152 9.839 1.00 0.00 N ATOM 323 CA GLU A 27 0.939 -6.167 10.792 1.00 0.00 C ATOM 324 C GLU A 27 1.535 -7.528 10.446 1.00 0.00 C ATOM 325 O GLU A 27 2.156 -8.177 11.287 1.00 0.00 O ATOM 326 CB GLU A 27 -0.588 -6.257 10.815 1.00 0.00 C ATOM 327 CG GLU A 27 -1.268 -4.964 11.233 1.00 0.00 C ATOM 328 CD GLU A 27 -2.779 -5.044 11.142 1.00 0.00 C ATOM 329 OE1 GLU A 27 -3.285 -5.559 10.123 1.00 0.00 O ATOM 330 OE2 GLU A 27 -3.456 -4.591 12.088 1.00 0.00 O ATOM 0 H GLU A 27 0.682 -4.425 9.653 1.00 0.00 H new ATOM 0 HA GLU A 27 1.293 -5.876 11.781 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.942 -6.540 9.823 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.886 -7.052 11.498 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.982 -4.722 12.256 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -0.912 -4.150 10.601 1.00 0.00 H new ATOM 337 N GLU A 28 1.341 -7.954 9.201 1.00 0.00 N ATOM 338 CA GLU A 28 1.857 -9.238 8.745 1.00 0.00 C ATOM 339 C GLU A 28 2.591 -9.088 7.415 1.00 0.00 C ATOM 340 O GLU A 28 3.671 -9.647 7.223 1.00 0.00 O ATOM 341 CB GLU A 28 0.718 -10.249 8.600 1.00 0.00 C ATOM 342 CG GLU A 28 0.049 -10.605 9.917 1.00 0.00 C ATOM 343 CD GLU A 28 -0.766 -11.881 9.831 1.00 0.00 C ATOM 344 OE1 GLU A 28 -0.217 -12.908 9.380 1.00 0.00 O ATOM 345 OE2 GLU A 28 -1.954 -11.852 10.215 1.00 0.00 O ATOM 0 H GLU A 28 0.830 -7.428 8.492 1.00 0.00 H new ATOM 0 HA GLU A 28 2.563 -9.602 9.491 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -0.031 -9.845 7.919 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.107 -11.159 8.142 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.811 -10.716 10.689 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.599 -9.784 10.225 1.00 0.00 H new ATOM 352 N ARG A 29 1.995 -8.330 6.500 1.00 0.00 N ATOM 353 CA ARG A 29 2.590 -8.107 5.188 1.00 0.00 C ATOM 354 C ARG A 29 3.752 -7.122 5.278 1.00 0.00 C ATOM 355 O ARG A 29 3.923 -6.441 6.288 1.00 0.00 O ATOM 356 CB ARG A 29 1.537 -7.583 4.209 1.00 0.00 C ATOM 357 CG ARG A 29 0.631 -8.668 3.651 1.00 0.00 C ATOM 358 CD ARG A 29 0.164 -8.333 2.243 1.00 0.00 C ATOM 359 NE ARG A 29 -0.941 -9.187 1.815 1.00 0.00 N ATOM 360 CZ ARG A 29 -1.231 -9.431 0.542 1.00 0.00 C ATOM 361 NH1 ARG A 29 -0.501 -8.889 -0.423 1.00 0.00 N ATOM 362 NH2 ARG A 29 -2.252 -10.220 0.232 1.00 0.00 N ATOM 0 H ARG A 29 1.101 -7.860 6.643 1.00 0.00 H new ATOM 0 HA ARG A 29 2.972 -9.060 4.823 1.00 0.00 H new ATOM 0 HB2 ARG A 29 0.926 -6.834 4.713 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.040 -7.081 3.383 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.163 -9.619 3.643 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -0.234 -8.792 4.303 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.148 -7.289 2.203 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.997 -8.443 1.549 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.522 -9.620 2.533 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.285 -8.283 -0.189 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -0.726 -9.078 -1.400 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.815 -10.640 0.972 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.474 -10.407 -0.746 1.00 0.00 H new ATOM 376 N GLN A 30 4.547 -7.054 4.214 1.00 0.00 N ATOM 377 CA GLN A 30 5.693 -6.153 4.174 1.00 0.00 C ATOM 378 C GLN A 30 5.982 -5.704 2.746 1.00 0.00 C ATOM 379 O GLN A 30 5.423 -6.241 1.791 1.00 0.00 O ATOM 380 CB GLN A 30 6.926 -6.837 4.767 1.00 0.00 C ATOM 381 CG GLN A 30 6.714 -7.359 6.178 1.00 0.00 C ATOM 382 CD GLN A 30 8.017 -7.639 6.899 1.00 0.00 C ATOM 383 OE1 GLN A 30 8.992 -8.087 6.293 1.00 0.00 O ATOM 384 NE2 GLN A 30 8.042 -7.377 8.201 1.00 0.00 N ATOM 0 H GLN A 30 4.418 -7.611 3.370 1.00 0.00 H new ATOM 0 HA GLN A 30 5.453 -5.272 4.770 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.216 -7.666 4.122 1.00 0.00 H new ATOM 0 HB3 GLN A 30 7.756 -6.131 4.771 1.00 0.00 H new ATOM 0 HG2 GLN A 30 6.137 -6.630 6.748 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.122 -8.273 6.138 1.00 0.00 H new ATOM 0 HE21 GLN A 30 7.211 -7.007 8.663 1.00 0.00 H new ATOM 0 HE22 GLN A 30 8.892 -7.546 8.739 1.00 0.00 H new ATOM 393 N TRP A 31 6.858 -4.715 2.609 1.00 0.00 N ATOM 394 CA TRP A 31 7.222 -4.193 1.296 1.00 0.00 C ATOM 395 C TRP A 31 8.528 -3.410 1.365 1.00 0.00 C ATOM 396 O TRP A 31 9.170 -3.345 2.413 1.00 0.00 O ATOM 397 CB TRP A 31 6.105 -3.300 0.753 1.00 0.00 C ATOM 398 CG TRP A 31 4.828 -4.039 0.491 1.00 0.00 C ATOM 399 CD1 TRP A 31 4.491 -4.715 -0.647 1.00 0.00 C ATOM 400 CD2 TRP A 31 3.717 -4.175 1.384 1.00 0.00 C ATOM 401 NE1 TRP A 31 3.238 -5.263 -0.515 1.00 0.00 N ATOM 402 CE2 TRP A 31 2.742 -4.946 0.722 1.00 0.00 C ATOM 403 CE3 TRP A 31 3.452 -3.721 2.679 1.00 0.00 C ATOM 404 CZ2 TRP A 31 1.524 -5.272 1.313 1.00 0.00 C ATOM 405 CZ3 TRP A 31 2.243 -4.044 3.263 1.00 0.00 C ATOM 406 CH2 TRP A 31 1.291 -4.814 2.581 1.00 0.00 C ATOM 0 H TRP A 31 7.329 -4.259 3.390 1.00 0.00 H new ATOM 0 HA TRP A 31 7.362 -5.038 0.622 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.912 -2.498 1.465 1.00 0.00 H new ATOM 0 HB3 TRP A 31 6.441 -2.831 -0.172 1.00 0.00 H new ATOM 0 HD1 TRP A 31 5.117 -4.805 -1.522 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.755 -5.816 -1.223 1.00 0.00 H new ATOM 0 HE3 TRP A 31 4.180 -3.128 3.213 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.789 -5.865 0.789 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 2.027 -3.697 4.263 1.00 0.00 H new ATOM 0 HH2 TRP A 31 0.355 -5.050 3.066 1.00 0.00 H new ATOM 417 N HIS A 32 8.917 -2.816 0.241 1.00 0.00 N ATOM 418 CA HIS A 32 10.147 -2.036 0.174 1.00 0.00 C ATOM 419 C HIS A 32 9.841 -0.555 -0.031 1.00 0.00 C ATOM 420 O HIS A 32 8.811 -0.197 -0.599 1.00 0.00 O ATOM 421 CB HIS A 32 11.039 -2.546 -0.958 1.00 0.00 C ATOM 422 CG HIS A 32 11.756 -3.819 -0.629 1.00 0.00 C ATOM 423 ND1 HIS A 32 12.000 -4.807 -1.559 1.00 0.00 N ATOM 424 CD2 HIS A 32 12.284 -4.262 0.536 1.00 0.00 C ATOM 425 CE1 HIS A 32 12.646 -5.804 -0.980 1.00 0.00 C ATOM 426 NE2 HIS A 32 12.831 -5.497 0.292 1.00 0.00 N ATOM 0 H HIS A 32 8.398 -2.860 -0.636 1.00 0.00 H new ATOM 0 HA HIS A 32 10.673 -2.152 1.121 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.429 -2.702 -1.848 1.00 0.00 H new ATOM 0 HB3 HIS A 32 11.773 -1.779 -1.205 1.00 0.00 H new ATOM 0 HD2 HIS A 32 12.276 -3.741 1.482 1.00 0.00 H new ATOM 0 HE1 HIS A 32 12.968 -6.714 -1.464 1.00 0.00 H new ATOM 0 HE2 HIS A 32 13.304 -6.083 0.981 1.00 0.00 H new ATOM 434 N ASN A 33 10.744 0.301 0.436 1.00 0.00 N ATOM 435 CA ASN A 33 10.570 1.743 0.305 1.00 0.00 C ATOM 436 C ASN A 33 10.097 2.108 -1.098 1.00 0.00 C ATOM 437 O ASN A 33 9.463 3.144 -1.301 1.00 0.00 O ATOM 438 CB ASN A 33 11.881 2.467 0.618 1.00 0.00 C ATOM 439 CG ASN A 33 11.656 3.806 1.293 1.00 0.00 C ATOM 440 OD1 ASN A 33 11.487 4.828 0.627 1.00 0.00 O ATOM 441 ND2 ASN A 33 11.653 3.807 2.621 1.00 0.00 N ATOM 0 H ASN A 33 11.604 0.021 0.908 1.00 0.00 H new ATOM 0 HA ASN A 33 9.810 2.058 1.019 1.00 0.00 H new ATOM 0 HB2 ASN A 33 12.496 1.838 1.262 1.00 0.00 H new ATOM 0 HB3 ASN A 33 12.439 2.618 -0.306 1.00 0.00 H new ATOM 0 HD21 ASN A 33 11.507 4.679 3.130 1.00 0.00 H new ATOM 0 HD22 ASN A 33 11.797 2.936 3.132 1.00 0.00 H new ATOM 448 N ASP A 34 10.409 1.251 -2.064 1.00 0.00 N ATOM 449 CA ASP A 34 10.015 1.482 -3.449 1.00 0.00 C ATOM 450 C ASP A 34 8.836 0.593 -3.833 1.00 0.00 C ATOM 451 O ASP A 34 7.790 1.082 -4.262 1.00 0.00 O ATOM 452 CB ASP A 34 11.194 1.221 -4.387 1.00 0.00 C ATOM 453 CG ASP A 34 10.751 0.941 -5.810 1.00 0.00 C ATOM 454 OD1 ASP A 34 9.795 1.598 -6.274 1.00 0.00 O ATOM 455 OD2 ASP A 34 11.360 0.066 -6.459 1.00 0.00 O ATOM 0 H ASP A 34 10.934 0.390 -1.913 1.00 0.00 H new ATOM 0 HA ASP A 34 9.708 2.523 -3.546 1.00 0.00 H new ATOM 0 HB2 ASP A 34 11.858 2.085 -4.380 1.00 0.00 H new ATOM 0 HB3 ASP A 34 11.770 0.373 -4.015 1.00 0.00 H new ATOM 460 N CYS A 35 9.012 -0.715 -3.678 1.00 0.00 N ATOM 461 CA CYS A 35 7.965 -1.673 -4.011 1.00 0.00 C ATOM 462 C CYS A 35 6.624 -1.238 -3.426 1.00 0.00 C ATOM 463 O CYS A 35 5.585 -1.348 -4.077 1.00 0.00 O ATOM 464 CB CYS A 35 8.334 -3.064 -3.491 1.00 0.00 C ATOM 465 SG CYS A 35 9.781 -3.805 -4.312 1.00 0.00 S ATOM 0 H CYS A 35 9.871 -1.136 -3.324 1.00 0.00 H new ATOM 0 HA CYS A 35 7.873 -1.711 -5.096 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.530 -3.000 -2.421 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.478 -3.727 -3.619 1.00 0.00 H new ATOM 0 HG CYS A 35 10.637 -4.194 -3.414 1.00 0.00 H new ATOM 470 N PHE A 36 6.656 -0.743 -2.193 1.00 0.00 N ATOM 471 CA PHE A 36 5.444 -0.292 -1.519 1.00 0.00 C ATOM 472 C PHE A 36 4.719 0.761 -2.351 1.00 0.00 C ATOM 473 O PHE A 36 5.059 1.943 -2.309 1.00 0.00 O ATOM 474 CB PHE A 36 5.784 0.277 -0.139 1.00 0.00 C ATOM 475 CG PHE A 36 4.613 0.309 0.801 1.00 0.00 C ATOM 476 CD1 PHE A 36 3.860 -0.832 1.029 1.00 0.00 C ATOM 477 CD2 PHE A 36 4.266 1.479 1.456 1.00 0.00 C ATOM 478 CE1 PHE A 36 2.781 -0.804 1.893 1.00 0.00 C ATOM 479 CE2 PHE A 36 3.188 1.512 2.322 1.00 0.00 C ATOM 480 CZ PHE A 36 2.446 0.369 2.541 1.00 0.00 C ATOM 0 H PHE A 36 7.508 -0.644 -1.640 1.00 0.00 H new ATOM 0 HA PHE A 36 4.784 -1.151 -1.398 1.00 0.00 H new ATOM 0 HB2 PHE A 36 6.580 -0.320 0.305 1.00 0.00 H new ATOM 0 HB3 PHE A 36 6.172 1.289 -0.257 1.00 0.00 H new ATOM 0 HD1 PHE A 36 4.119 -1.752 0.527 1.00 0.00 H new ATOM 0 HD2 PHE A 36 4.844 2.376 1.289 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.200 -1.699 2.061 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.927 2.431 2.826 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.605 0.392 3.218 1.00 0.00 H new ATOM 490 N ASN A 37 3.718 0.323 -3.107 1.00 0.00 N ATOM 491 CA ASN A 37 2.945 1.227 -3.951 1.00 0.00 C ATOM 492 C ASN A 37 1.494 0.765 -4.057 1.00 0.00 C ATOM 493 O ASN A 37 1.202 -0.427 -3.959 1.00 0.00 O ATOM 494 CB ASN A 37 3.567 1.314 -5.346 1.00 0.00 C ATOM 495 CG ASN A 37 5.005 1.796 -5.308 1.00 0.00 C ATOM 496 OD1 ASN A 37 5.344 2.715 -4.563 1.00 0.00 O ATOM 497 ND2 ASN A 37 5.858 1.175 -6.114 1.00 0.00 N ATOM 0 H ASN A 37 3.423 -0.652 -3.153 1.00 0.00 H new ATOM 0 HA ASN A 37 2.961 2.215 -3.491 1.00 0.00 H new ATOM 0 HB2 ASN A 37 3.528 0.333 -5.820 1.00 0.00 H new ATOM 0 HB3 ASN A 37 2.976 1.991 -5.963 1.00 0.00 H new ATOM 0 HD21 ASN A 37 6.839 1.455 -6.132 1.00 0.00 H new ATOM 0 HD22 ASN A 37 5.533 0.418 -6.715 1.00 0.00 H new ATOM 504 N CYS A 38 0.589 1.717 -4.259 1.00 0.00 N ATOM 505 CA CYS A 38 -0.831 1.410 -4.379 1.00 0.00 C ATOM 506 C CYS A 38 -1.055 0.234 -5.326 1.00 0.00 C ATOM 507 O CYS A 38 -0.153 -0.165 -6.063 1.00 0.00 O ATOM 508 CB CYS A 38 -1.599 2.635 -4.879 1.00 0.00 C ATOM 509 SG CYS A 38 -3.408 2.497 -4.713 1.00 0.00 S ATOM 0 H CYS A 38 0.814 2.708 -4.343 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.202 1.135 -3.392 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.260 3.513 -4.328 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.353 2.802 -5.928 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.977 3.496 -5.320 1.00 0.00 H new ATOM 514 N LYS A 39 -2.263 -0.317 -5.300 1.00 0.00 N ATOM 515 CA LYS A 39 -2.608 -1.446 -6.156 1.00 0.00 C ATOM 516 C LYS A 39 -3.503 -1.001 -7.308 1.00 0.00 C ATOM 517 O LYS A 39 -3.846 -1.796 -8.185 1.00 0.00 O ATOM 518 CB LYS A 39 -3.311 -2.534 -5.341 1.00 0.00 C ATOM 519 CG LYS A 39 -3.225 -3.915 -5.969 1.00 0.00 C ATOM 520 CD LYS A 39 -1.889 -4.578 -5.677 1.00 0.00 C ATOM 521 CE LYS A 39 -1.796 -5.952 -6.321 1.00 0.00 C ATOM 522 NZ LYS A 39 -1.355 -5.870 -7.741 1.00 0.00 N ATOM 0 H LYS A 39 -3.021 -0.000 -4.695 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.685 -1.851 -6.571 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -2.873 -2.570 -4.344 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -4.360 -2.264 -5.219 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -4.033 -4.540 -5.589 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.365 -3.835 -7.047 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -1.080 -3.947 -6.045 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -1.755 -4.670 -4.599 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -1.096 -6.570 -5.759 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -2.768 -6.443 -6.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -1.304 -6.827 -8.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -2.036 -5.301 -8.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -0.417 -5.424 -7.788 1.00 0.00 H new ATOM 536 N LYS A 40 -3.879 0.273 -7.302 1.00 0.00 N ATOM 537 CA LYS A 40 -4.732 0.825 -8.348 1.00 0.00 C ATOM 538 C LYS A 40 -3.987 1.883 -9.156 1.00 0.00 C ATOM 539 O LYS A 40 -4.091 1.930 -10.382 1.00 0.00 O ATOM 540 CB LYS A 40 -5.997 1.432 -7.735 1.00 0.00 C ATOM 541 CG LYS A 40 -7.164 1.510 -8.704 1.00 0.00 C ATOM 542 CD LYS A 40 -8.300 2.349 -8.141 1.00 0.00 C ATOM 543 CE LYS A 40 -9.089 1.585 -7.089 1.00 0.00 C ATOM 544 NZ LYS A 40 -10.029 2.471 -6.349 1.00 0.00 N ATOM 0 H LYS A 40 -3.606 0.944 -6.584 1.00 0.00 H new ATOM 0 HA LYS A 40 -5.014 0.013 -9.019 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.293 0.838 -6.870 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.770 2.434 -7.371 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.827 1.939 -9.648 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.526 0.505 -8.922 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -7.897 3.262 -7.703 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -8.966 2.650 -8.949 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -9.648 0.781 -7.567 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -8.399 1.119 -6.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -10.304 2.016 -5.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -9.564 3.379 -6.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -10.877 2.638 -6.928 1.00 0.00 H new ATOM 558 N CYS A 41 -3.235 2.730 -8.461 1.00 0.00 N ATOM 559 CA CYS A 41 -2.472 3.787 -9.114 1.00 0.00 C ATOM 560 C CYS A 41 -0.978 3.619 -8.853 1.00 0.00 C ATOM 561 O CYS A 41 -0.163 4.424 -9.305 1.00 0.00 O ATOM 562 CB CYS A 41 -2.935 5.159 -8.620 1.00 0.00 C ATOM 563 SG CYS A 41 -2.531 5.498 -6.876 1.00 0.00 S ATOM 0 H CYS A 41 -3.138 2.705 -7.446 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.647 3.717 -10.188 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.481 5.930 -9.243 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -4.014 5.236 -8.753 1.00 0.00 H new ATOM 0 HG CYS A 41 -2.961 6.681 -6.553 1.00 0.00 H new ATOM 568 N SER A 42 -0.625 2.567 -8.120 1.00 0.00 N ATOM 569 CA SER A 42 0.770 2.295 -7.796 1.00 0.00 C ATOM 570 C SER A 42 1.492 3.574 -7.384 1.00 0.00 C ATOM 571 O SER A 42 2.580 3.874 -7.878 1.00 0.00 O ATOM 572 CB SER A 42 1.479 1.658 -8.993 1.00 0.00 C ATOM 573 OG SER A 42 1.064 0.316 -9.177 1.00 0.00 O ATOM 0 H SER A 42 -1.286 1.890 -7.740 1.00 0.00 H new ATOM 0 HA SER A 42 0.793 1.600 -6.957 1.00 0.00 H new ATOM 0 HB2 SER A 42 1.267 2.234 -9.894 1.00 0.00 H new ATOM 0 HB3 SER A 42 2.558 1.691 -8.840 1.00 0.00 H new ATOM 0 HG SER A 42 1.530 -0.068 -9.949 1.00 0.00 H new ATOM 579 N LEU A 43 0.879 4.326 -6.477 1.00 0.00 N ATOM 580 CA LEU A 43 1.462 5.574 -5.997 1.00 0.00 C ATOM 581 C LEU A 43 2.318 5.335 -4.758 1.00 0.00 C ATOM 582 O LEU A 43 2.046 4.430 -3.969 1.00 0.00 O ATOM 583 CB LEU A 43 0.359 6.587 -5.681 1.00 0.00 C ATOM 584 CG LEU A 43 0.799 7.847 -4.936 1.00 0.00 C ATOM 585 CD1 LEU A 43 1.318 8.891 -5.913 1.00 0.00 C ATOM 586 CD2 LEU A 43 -0.352 8.409 -4.114 1.00 0.00 C ATOM 0 H LEU A 43 -0.022 4.093 -6.059 1.00 0.00 H new ATOM 0 HA LEU A 43 2.100 5.974 -6.785 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.110 6.888 -6.618 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.407 6.087 -5.088 1.00 0.00 H new ATOM 0 HG LEU A 43 1.609 7.581 -4.257 1.00 0.00 H new ATOM 0 HD11 LEU A 43 1.627 9.781 -5.365 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.171 8.487 -6.458 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.529 9.154 -6.617 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.021 9.306 -3.590 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.182 8.660 -4.774 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.678 7.664 -3.388 1.00 0.00 H new ATOM 598 N SER A 44 3.353 6.153 -4.593 1.00 0.00 N ATOM 599 CA SER A 44 4.250 6.029 -3.450 1.00 0.00 C ATOM 600 C SER A 44 3.474 6.109 -2.139 1.00 0.00 C ATOM 601 O SER A 44 3.021 7.182 -1.736 1.00 0.00 O ATOM 602 CB SER A 44 5.317 7.125 -3.492 1.00 0.00 C ATOM 603 OG SER A 44 6.172 7.047 -2.364 1.00 0.00 O ATOM 0 H SER A 44 3.591 6.908 -5.236 1.00 0.00 H new ATOM 0 HA SER A 44 4.737 5.055 -3.505 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.905 7.030 -4.405 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.837 8.103 -3.522 1.00 0.00 H new ATOM 0 HG SER A 44 6.846 7.757 -2.415 1.00 0.00 H new ATOM 609 N LEU A 45 3.325 4.968 -1.476 1.00 0.00 N ATOM 610 CA LEU A 45 2.605 4.906 -0.209 1.00 0.00 C ATOM 611 C LEU A 45 3.563 5.038 0.970 1.00 0.00 C ATOM 612 O LEU A 45 3.200 5.559 2.024 1.00 0.00 O ATOM 613 CB LEU A 45 1.827 3.593 -0.105 1.00 0.00 C ATOM 614 CG LEU A 45 0.580 3.480 -0.983 1.00 0.00 C ATOM 615 CD1 LEU A 45 0.005 2.074 -0.915 1.00 0.00 C ATOM 616 CD2 LEU A 45 -0.463 4.505 -0.563 1.00 0.00 C ATOM 0 H LEU A 45 3.694 4.072 -1.795 1.00 0.00 H new ATOM 0 HA LEU A 45 1.904 5.740 -0.178 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.500 2.774 -0.358 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.529 3.452 0.934 1.00 0.00 H new ATOM 0 HG LEU A 45 0.866 3.684 -2.015 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.882 2.013 -1.546 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.750 1.359 -1.265 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.266 1.841 0.115 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.343 4.410 -1.199 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.745 4.332 0.476 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.049 5.508 -0.665 1.00 0.00 H new ATOM 628 N VAL A 46 4.791 4.563 0.783 1.00 0.00 N ATOM 629 CA VAL A 46 5.803 4.630 1.830 1.00 0.00 C ATOM 630 C VAL A 46 5.754 5.969 2.558 1.00 0.00 C ATOM 631 O VAL A 46 5.958 7.022 1.956 1.00 0.00 O ATOM 632 CB VAL A 46 7.218 4.422 1.257 1.00 0.00 C ATOM 633 CG1 VAL A 46 7.425 5.283 0.020 1.00 0.00 C ATOM 634 CG2 VAL A 46 8.270 4.728 2.312 1.00 0.00 C ATOM 0 H VAL A 46 5.108 4.128 -0.083 1.00 0.00 H new ATOM 0 HA VAL A 46 5.582 3.828 2.535 1.00 0.00 H new ATOM 0 HB VAL A 46 7.323 3.377 0.965 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.430 5.123 -0.371 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.692 5.010 -0.740 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.301 6.334 0.283 1.00 0.00 H new ATOM 0 HG21 VAL A 46 9.263 4.576 1.890 1.00 0.00 H new ATOM 0 HG22 VAL A 46 8.169 5.763 2.637 1.00 0.00 H new ATOM 0 HG23 VAL A 46 8.133 4.064 3.166 1.00 0.00 H new ATOM 644 N GLY A 47 5.481 5.920 3.858 1.00 0.00 N ATOM 645 CA GLY A 47 5.410 7.135 4.648 1.00 0.00 C ATOM 646 C GLY A 47 4.072 7.836 4.514 1.00 0.00 C ATOM 647 O GLY A 47 3.988 9.057 4.641 1.00 0.00 O ATOM 0 H GLY A 47 5.308 5.060 4.378 1.00 0.00 H new ATOM 0 HA2 GLY A 47 5.587 6.894 5.696 1.00 0.00 H new ATOM 0 HA3 GLY A 47 6.205 7.813 4.338 1.00 0.00 H new ATOM 651 N ARG A 48 3.024 7.061 4.255 1.00 0.00 N ATOM 652 CA ARG A 48 1.684 7.615 4.101 1.00 0.00 C ATOM 653 C ARG A 48 0.652 6.751 4.820 1.00 0.00 C ATOM 654 O ARG A 48 0.973 5.679 5.331 1.00 0.00 O ATOM 655 CB ARG A 48 1.324 7.731 2.619 1.00 0.00 C ATOM 656 CG ARG A 48 2.339 8.518 1.805 1.00 0.00 C ATOM 657 CD ARG A 48 1.732 9.038 0.512 1.00 0.00 C ATOM 658 NE ARG A 48 0.750 10.092 0.753 1.00 0.00 N ATOM 659 CZ ARG A 48 0.252 10.866 -0.204 1.00 0.00 C ATOM 660 NH1 ARG A 48 0.643 10.706 -1.461 1.00 0.00 N ATOM 661 NH2 ARG A 48 -0.639 11.803 0.094 1.00 0.00 N ATOM 0 H ARG A 48 3.077 6.048 4.147 1.00 0.00 H new ATOM 0 HA ARG A 48 1.676 8.609 4.549 1.00 0.00 H new ATOM 0 HB2 ARG A 48 1.230 6.730 2.197 1.00 0.00 H new ATOM 0 HB3 ARG A 48 0.348 8.208 2.527 1.00 0.00 H new ATOM 0 HG2 ARG A 48 2.711 9.355 2.396 1.00 0.00 H new ATOM 0 HG3 ARG A 48 3.195 7.883 1.577 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.524 9.421 -0.132 1.00 0.00 H new ATOM 0 HD3 ARG A 48 1.257 8.215 -0.022 1.00 0.00 H new ATOM 0 HE ARG A 48 0.429 10.242 1.710 1.00 0.00 H new ATOM 0 HH11 ARG A 48 1.328 9.987 -1.694 1.00 0.00 H new ATOM 0 HH12 ARG A 48 0.259 11.302 -2.194 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -0.942 11.930 1.060 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -1.020 12.397 -0.642 1.00 0.00 H new ATOM 675 N GLY A 49 -0.589 7.227 4.856 1.00 0.00 N ATOM 676 CA GLY A 49 -1.649 6.486 5.515 1.00 0.00 C ATOM 677 C GLY A 49 -2.307 5.475 4.597 1.00 0.00 C ATOM 678 O GLY A 49 -3.524 5.493 4.413 1.00 0.00 O ATOM 0 H GLY A 49 -0.879 8.112 4.441 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -1.241 5.971 6.385 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.402 7.184 5.881 1.00 0.00 H new ATOM 682 N PHE A 50 -1.501 4.591 4.018 1.00 0.00 N ATOM 683 CA PHE A 50 -2.013 3.570 3.111 1.00 0.00 C ATOM 684 C PHE A 50 -3.068 2.710 3.800 1.00 0.00 C ATOM 685 O PHE A 50 -3.042 2.532 5.019 1.00 0.00 O ATOM 686 CB PHE A 50 -0.869 2.687 2.607 1.00 0.00 C ATOM 687 CG PHE A 50 -0.204 1.890 3.693 1.00 0.00 C ATOM 688 CD1 PHE A 50 0.849 2.426 4.417 1.00 0.00 C ATOM 689 CD2 PHE A 50 -0.630 0.606 3.988 1.00 0.00 C ATOM 690 CE1 PHE A 50 1.464 1.696 5.417 1.00 0.00 C ATOM 691 CE2 PHE A 50 -0.020 -0.129 4.987 1.00 0.00 C ATOM 692 CZ PHE A 50 1.029 0.416 5.702 1.00 0.00 C ATOM 0 H PHE A 50 -0.491 4.561 4.161 1.00 0.00 H new ATOM 0 HA PHE A 50 -2.477 4.072 2.262 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -1.254 2.004 1.850 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -0.123 3.315 2.120 1.00 0.00 H new ATOM 0 HD1 PHE A 50 1.193 3.426 4.197 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.448 0.174 3.431 1.00 0.00 H new ATOM 0 HE1 PHE A 50 2.283 2.126 5.975 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -0.363 -1.129 5.209 1.00 0.00 H new ATOM 0 HZ PHE A 50 1.508 -0.157 6.482 1.00 0.00 H new ATOM 702 N LEU A 51 -3.997 2.180 3.013 1.00 0.00 N ATOM 703 CA LEU A 51 -5.064 1.339 3.546 1.00 0.00 C ATOM 704 C LEU A 51 -4.716 -0.139 3.399 1.00 0.00 C ATOM 705 O LEU A 51 -3.616 -0.490 2.971 1.00 0.00 O ATOM 706 CB LEU A 51 -6.382 1.639 2.830 1.00 0.00 C ATOM 707 CG LEU A 51 -6.769 3.114 2.726 1.00 0.00 C ATOM 708 CD1 LEU A 51 -6.112 3.754 1.513 1.00 0.00 C ATOM 709 CD2 LEU A 51 -8.282 3.265 2.657 1.00 0.00 C ATOM 0 H LEU A 51 -4.034 2.317 2.003 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.175 1.563 4.607 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.327 1.227 1.822 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -7.182 1.110 3.348 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.413 3.627 3.619 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -6.399 4.804 1.455 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -5.028 3.679 1.604 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -6.437 3.239 0.609 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.539 4.322 2.583 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.661 2.737 1.782 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.731 2.844 3.557 1.00 0.00 H new ATOM 721 N THR A 52 -5.663 -1.002 3.754 1.00 0.00 N ATOM 722 CA THR A 52 -5.458 -2.442 3.661 1.00 0.00 C ATOM 723 C THR A 52 -6.659 -3.128 3.020 1.00 0.00 C ATOM 724 O THR A 52 -7.663 -3.386 3.681 1.00 0.00 O ATOM 725 CB THR A 52 -5.206 -3.064 5.048 1.00 0.00 C ATOM 726 OG1 THR A 52 -6.238 -2.667 5.958 1.00 0.00 O ATOM 727 CG2 THR A 52 -3.851 -2.639 5.593 1.00 0.00 C ATOM 0 H THR A 52 -6.579 -0.728 4.109 1.00 0.00 H new ATOM 0 HA THR A 52 -4.578 -2.596 3.036 1.00 0.00 H new ATOM 0 HB THR A 52 -5.213 -4.149 4.942 1.00 0.00 H new ATOM 0 HG1 THR A 52 -7.111 -2.761 5.523 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.695 -3.090 6.573 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.066 -2.968 4.913 1.00 0.00 H new ATOM 0 HG23 THR A 52 -3.820 -1.553 5.684 1.00 0.00 H new ATOM 735 N GLU A 53 -6.546 -3.421 1.728 1.00 0.00 N ATOM 736 CA GLU A 53 -7.625 -4.078 0.998 1.00 0.00 C ATOM 737 C GLU A 53 -7.655 -5.573 1.301 1.00 0.00 C ATOM 738 O GLU A 53 -6.724 -6.116 1.895 1.00 0.00 O ATOM 739 CB GLU A 53 -7.461 -3.854 -0.507 1.00 0.00 C ATOM 740 CG GLU A 53 -8.779 -3.819 -1.264 1.00 0.00 C ATOM 741 CD GLU A 53 -8.603 -3.451 -2.724 1.00 0.00 C ATOM 742 OE1 GLU A 53 -7.522 -3.734 -3.282 1.00 0.00 O ATOM 743 OE2 GLU A 53 -9.547 -2.879 -3.309 1.00 0.00 O ATOM 0 H GLU A 53 -5.720 -3.214 1.166 1.00 0.00 H new ATOM 0 HA GLU A 53 -8.569 -3.641 1.323 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -6.932 -2.915 -0.671 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.836 -4.647 -0.918 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -9.260 -4.795 -1.194 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -9.447 -3.100 -0.790 1.00 0.00 H new ATOM 750 N ARG A 54 -8.733 -6.232 0.889 1.00 0.00 N ATOM 751 CA ARG A 54 -8.887 -7.664 1.117 1.00 0.00 C ATOM 752 C ARG A 54 -7.538 -8.374 1.045 1.00 0.00 C ATOM 753 O ARG A 54 -7.010 -8.830 2.060 1.00 0.00 O ATOM 754 CB ARG A 54 -9.847 -8.266 0.090 1.00 0.00 C ATOM 755 CG ARG A 54 -11.212 -7.598 0.068 1.00 0.00 C ATOM 756 CD ARG A 54 -12.207 -8.390 -0.767 1.00 0.00 C ATOM 757 NE ARG A 54 -12.055 -8.126 -2.195 1.00 0.00 N ATOM 758 CZ ARG A 54 -12.896 -8.577 -3.119 1.00 0.00 C ATOM 759 NH1 ARG A 54 -13.944 -9.309 -2.766 1.00 0.00 N ATOM 760 NH2 ARG A 54 -12.691 -8.295 -4.399 1.00 0.00 N ATOM 0 H ARG A 54 -9.513 -5.797 0.396 1.00 0.00 H new ATOM 0 HA ARG A 54 -9.300 -7.805 2.116 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -9.399 -8.191 -0.901 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.975 -9.327 0.303 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -11.587 -7.500 1.087 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -11.118 -6.590 -0.335 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -12.072 -9.455 -0.579 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -13.221 -8.138 -0.458 1.00 0.00 H new ATOM 0 HE ARG A 54 -11.260 -7.565 -2.500 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -14.106 -9.527 -1.783 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -14.588 -9.654 -3.478 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -11.887 -7.731 -4.675 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -13.338 -8.642 -5.108 1.00 0.00 H new ATOM 774 N ASP A 55 -6.986 -8.463 -0.160 1.00 0.00 N ATOM 775 CA ASP A 55 -5.698 -9.117 -0.364 1.00 0.00 C ATOM 776 C ASP A 55 -4.723 -8.185 -1.077 1.00 0.00 C ATOM 777 O ASP A 55 -3.823 -8.637 -1.786 1.00 0.00 O ATOM 778 CB ASP A 55 -5.878 -10.403 -1.173 1.00 0.00 C ATOM 779 CG ASP A 55 -4.827 -11.445 -0.844 1.00 0.00 C ATOM 780 OD1 ASP A 55 -4.820 -11.938 0.304 1.00 0.00 O ATOM 781 OD2 ASP A 55 -4.012 -11.768 -1.733 1.00 0.00 O ATOM 0 H ASP A 55 -7.410 -8.091 -1.010 1.00 0.00 H new ATOM 0 HA ASP A 55 -5.285 -9.367 0.614 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -6.868 -10.816 -0.979 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -5.833 -10.169 -2.237 1.00 0.00 H new ATOM 786 N ASP A 56 -4.909 -6.884 -0.885 1.00 0.00 N ATOM 787 CA ASP A 56 -4.045 -5.888 -1.509 1.00 0.00 C ATOM 788 C ASP A 56 -4.100 -4.568 -0.747 1.00 0.00 C ATOM 789 O ASP A 56 -4.943 -4.380 0.130 1.00 0.00 O ATOM 790 CB ASP A 56 -4.456 -5.668 -2.966 1.00 0.00 C ATOM 791 CG ASP A 56 -4.164 -6.873 -3.838 1.00 0.00 C ATOM 792 OD1 ASP A 56 -2.974 -7.218 -3.996 1.00 0.00 O ATOM 793 OD2 ASP A 56 -5.126 -7.472 -4.362 1.00 0.00 O ATOM 0 H ASP A 56 -5.650 -6.494 -0.303 1.00 0.00 H new ATOM 0 HA ASP A 56 -3.021 -6.261 -1.480 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -5.521 -5.441 -3.010 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -3.929 -4.800 -3.362 1.00 0.00 H new ATOM 798 N ILE A 57 -3.194 -3.657 -1.087 1.00 0.00 N ATOM 799 CA ILE A 57 -3.139 -2.354 -0.435 1.00 0.00 C ATOM 800 C ILE A 57 -3.543 -1.241 -1.396 1.00 0.00 C ATOM 801 O ILE A 57 -3.502 -1.413 -2.615 1.00 0.00 O ATOM 802 CB ILE A 57 -1.731 -2.058 0.113 1.00 0.00 C ATOM 803 CG1 ILE A 57 -0.696 -2.128 -1.012 1.00 0.00 C ATOM 804 CG2 ILE A 57 -1.379 -3.035 1.225 1.00 0.00 C ATOM 805 CD1 ILE A 57 0.585 -1.387 -0.702 1.00 0.00 C ATOM 0 H ILE A 57 -2.488 -3.797 -1.810 1.00 0.00 H new ATOM 0 HA ILE A 57 -3.844 -2.387 0.396 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.723 -1.049 0.526 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.462 -3.173 -1.214 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -1.133 -1.717 -1.922 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -0.381 -2.813 1.602 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.102 -2.940 2.035 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.402 -4.053 0.836 1.00 0.00 H new ATOM 0 HD11 ILE A 57 1.272 -1.480 -1.543 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.363 -0.334 -0.529 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.045 -1.813 0.190 1.00 0.00 H new ATOM 817 N LEU A 58 -3.932 -0.099 -0.839 1.00 0.00 N ATOM 818 CA LEU A 58 -4.342 1.045 -1.647 1.00 0.00 C ATOM 819 C LEU A 58 -4.051 2.355 -0.922 1.00 0.00 C ATOM 820 O LEU A 58 -3.793 2.367 0.282 1.00 0.00 O ATOM 821 CB LEU A 58 -5.832 0.952 -1.978 1.00 0.00 C ATOM 822 CG LEU A 58 -6.298 -0.356 -2.618 1.00 0.00 C ATOM 823 CD1 LEU A 58 -7.771 -0.598 -2.328 1.00 0.00 C ATOM 824 CD2 LEU A 58 -6.044 -0.336 -4.118 1.00 0.00 C ATOM 0 H LEU A 58 -3.972 0.059 0.168 1.00 0.00 H new ATOM 0 HA LEU A 58 -3.769 1.029 -2.574 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -6.398 1.105 -1.059 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -6.086 1.772 -2.649 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.725 -1.175 -2.183 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -8.084 -1.533 -2.792 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -7.925 -0.658 -1.251 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.361 0.224 -2.734 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.382 -1.275 -4.557 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -6.591 0.493 -4.569 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -4.977 -0.211 -4.305 1.00 0.00 H new ATOM 836 N CYS A 59 -4.095 3.457 -1.662 1.00 0.00 N ATOM 837 CA CYS A 59 -3.838 4.774 -1.091 1.00 0.00 C ATOM 838 C CYS A 59 -5.146 5.499 -0.786 1.00 0.00 C ATOM 839 O CYS A 59 -6.193 5.214 -1.367 1.00 0.00 O ATOM 840 CB CYS A 59 -2.990 5.612 -2.049 1.00 0.00 C ATOM 841 SG CYS A 59 -3.872 6.145 -3.551 1.00 0.00 S ATOM 0 H CYS A 59 -4.306 3.465 -2.660 1.00 0.00 H new ATOM 0 HA CYS A 59 -3.292 4.637 -0.158 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -2.629 6.494 -1.520 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.113 5.034 -2.341 1.00 0.00 H new ATOM 0 HG CYS A 59 -3.189 5.798 -4.601 1.00 0.00 H new ATOM 846 N PRO A 60 -5.086 6.459 0.149 1.00 0.00 N ATOM 847 CA PRO A 60 -6.255 7.246 0.552 1.00 0.00 C ATOM 848 C PRO A 60 -7.031 7.786 -0.644 1.00 0.00 C ATOM 849 O PRO A 60 -8.251 7.939 -0.586 1.00 0.00 O ATOM 850 CB PRO A 60 -5.648 8.396 1.359 1.00 0.00 C ATOM 851 CG PRO A 60 -4.361 7.855 1.881 1.00 0.00 C ATOM 852 CD PRO A 60 -3.871 6.852 0.883 1.00 0.00 C ATOM 0 HA PRO A 60 -6.975 6.648 1.111 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -5.484 9.274 0.735 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -6.308 8.701 2.171 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -3.632 8.655 2.014 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -4.505 7.390 2.856 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -3.124 7.284 0.217 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -3.406 5.996 1.372 1.00 0.00 H new ATOM 860 N ASP A 61 -6.317 8.072 -1.726 1.00 0.00 N ATOM 861 CA ASP A 61 -6.939 8.594 -2.938 1.00 0.00 C ATOM 862 C ASP A 61 -7.834 7.541 -3.585 1.00 0.00 C ATOM 863 O ASP A 61 -8.883 7.862 -4.145 1.00 0.00 O ATOM 864 CB ASP A 61 -5.870 9.052 -3.930 1.00 0.00 C ATOM 865 CG ASP A 61 -4.813 9.924 -3.280 1.00 0.00 C ATOM 866 OD1 ASP A 61 -3.806 9.371 -2.791 1.00 0.00 O ATOM 867 OD2 ASP A 61 -4.993 11.159 -3.262 1.00 0.00 O ATOM 0 H ASP A 61 -5.306 7.951 -1.790 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.555 9.449 -2.661 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -5.393 8.179 -4.375 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -6.344 9.604 -4.741 1.00 0.00 H new ATOM 872 N CYS A 62 -7.412 6.284 -3.507 1.00 0.00 N ATOM 873 CA CYS A 62 -8.173 5.184 -4.086 1.00 0.00 C ATOM 874 C CYS A 62 -9.163 4.614 -3.074 1.00 0.00 C ATOM 875 O CYS A 62 -10.340 4.426 -3.379 1.00 0.00 O ATOM 876 CB CYS A 62 -7.228 4.081 -4.568 1.00 0.00 C ATOM 877 SG CYS A 62 -6.158 4.573 -5.957 1.00 0.00 S ATOM 0 H CYS A 62 -6.546 6.002 -3.048 1.00 0.00 H new ATOM 0 HA CYS A 62 -8.733 5.572 -4.937 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.601 3.765 -3.734 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.820 3.216 -4.868 1.00 0.00 H new ATOM 0 HG CYS A 62 -5.117 5.205 -5.501 1.00 0.00 H new ATOM 882 N GLY A 63 -8.676 4.342 -1.867 1.00 0.00 N ATOM 883 CA GLY A 63 -9.530 3.797 -0.828 1.00 0.00 C ATOM 884 C GLY A 63 -10.720 4.688 -0.530 1.00 0.00 C ATOM 885 O GLY A 63 -11.851 4.212 -0.426 1.00 0.00 O ATOM 0 H GLY A 63 -7.705 4.489 -1.590 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -9.884 2.812 -1.132 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -8.947 3.658 0.082 1.00 0.00 H new