USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=9 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 151:sc= -0.629 USER MOD Set 1.2: A 41 CYS SG : rot -52:sc= -0.282 USER MOD Set 1.3: A 59 CYS SG : rot -127:sc= -0.233 USER MOD Set 1.4: A 62 CYS SG : rot 84:sc= -2.18 USER MOD Set 2.1: A 32 HIS : no HD1:sc= 0.0301 X(o=-0.42,f=-0.58) USER MOD Set 2.2: A 35 CYS SG : rot 132:sc= -0.452 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 33 ASN : amide:sc= -1.1 K(o=-1.1,f=-2.1!) USER MOD Single : A 37 ASN : amide:sc= -4.12 X(o=-4.1,f=-4.3!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= 0.256 USER MOD ----------------------------------------------------------------- ATOM 272 N ILE A 24 9.070 -1.092 4.287 1.00 0.00 N ATOM 273 CA ILE A 24 7.727 -1.016 4.848 1.00 0.00 C ATOM 274 C ILE A 24 7.355 -2.310 5.563 1.00 0.00 C ATOM 275 O ILE A 24 7.601 -3.404 5.055 1.00 0.00 O ATOM 276 CB ILE A 24 6.678 -0.725 3.759 1.00 0.00 C ATOM 277 CG1 ILE A 24 7.070 0.522 2.962 1.00 0.00 C ATOM 278 CG2 ILE A 24 5.301 -0.550 4.383 1.00 0.00 C ATOM 279 CD1 ILE A 24 8.366 0.367 2.198 1.00 0.00 C ATOM 0 HA ILE A 24 7.731 -0.196 5.566 1.00 0.00 H new ATOM 0 HB ILE A 24 6.641 -1.573 3.076 1.00 0.00 H new ATOM 0 HG12 ILE A 24 6.271 0.762 2.261 1.00 0.00 H new ATOM 0 HG13 ILE A 24 7.159 1.367 3.645 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.570 -0.345 3.601 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.022 -1.462 4.910 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.323 0.283 5.086 1.00 0.00 H new ATOM 0 HD11 ILE A 24 8.582 1.288 1.657 1.00 0.00 H new ATOM 0 HD12 ILE A 24 9.177 0.158 2.896 1.00 0.00 H new ATOM 0 HD13 ILE A 24 8.275 -0.457 1.490 1.00 0.00 H new ATOM 291 N SER A 25 6.760 -2.178 6.744 1.00 0.00 N ATOM 292 CA SER A 25 6.355 -3.337 7.530 1.00 0.00 C ATOM 293 C SER A 25 4.925 -3.178 8.037 1.00 0.00 C ATOM 294 O SER A 25 4.560 -2.135 8.581 1.00 0.00 O ATOM 295 CB SER A 25 7.308 -3.537 8.710 1.00 0.00 C ATOM 296 OG SER A 25 6.803 -4.503 9.616 1.00 0.00 O ATOM 0 H SER A 25 6.548 -1.280 7.178 1.00 0.00 H new ATOM 0 HA SER A 25 6.397 -4.215 6.885 1.00 0.00 H new ATOM 0 HB2 SER A 25 8.284 -3.853 8.343 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.454 -2.589 9.228 1.00 0.00 H new ATOM 0 HG SER A 25 7.431 -4.614 10.360 1.00 0.00 H new ATOM 302 N PHE A 26 4.120 -4.219 7.856 1.00 0.00 N ATOM 303 CA PHE A 26 2.729 -4.195 8.293 1.00 0.00 C ATOM 304 C PHE A 26 2.457 -5.310 9.300 1.00 0.00 C ATOM 305 O PHE A 26 3.321 -6.143 9.566 1.00 0.00 O ATOM 306 CB PHE A 26 1.792 -4.337 7.092 1.00 0.00 C ATOM 307 CG PHE A 26 0.360 -4.010 7.408 1.00 0.00 C ATOM 308 CD1 PHE A 26 0.012 -2.761 7.895 1.00 0.00 C ATOM 309 CD2 PHE A 26 -0.637 -4.953 7.218 1.00 0.00 C ATOM 310 CE1 PHE A 26 -1.305 -2.457 8.186 1.00 0.00 C ATOM 311 CE2 PHE A 26 -1.956 -4.655 7.506 1.00 0.00 C ATOM 312 CZ PHE A 26 -2.290 -3.406 7.992 1.00 0.00 C ATOM 0 H PHE A 26 4.407 -5.090 7.410 1.00 0.00 H new ATOM 0 HA PHE A 26 2.543 -3.237 8.778 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.138 -3.683 6.292 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.849 -5.358 6.716 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.778 -2.016 8.049 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.381 -5.932 6.841 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.563 -1.479 8.564 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.724 -5.398 7.351 1.00 0.00 H new ATOM 0 HZ PHE A 26 -3.319 -3.172 8.220 1.00 0.00 H new ATOM 322 N GLU A 27 1.249 -5.315 9.855 1.00 0.00 N ATOM 323 CA GLU A 27 0.863 -6.326 10.832 1.00 0.00 C ATOM 324 C GLU A 27 1.552 -7.656 10.541 1.00 0.00 C ATOM 325 O GLU A 27 2.147 -8.266 11.429 1.00 0.00 O ATOM 326 CB GLU A 27 -0.655 -6.515 10.832 1.00 0.00 C ATOM 327 CG GLU A 27 -1.422 -5.284 11.285 1.00 0.00 C ATOM 328 CD GLU A 27 -0.878 -4.700 12.575 1.00 0.00 C ATOM 329 OE1 GLU A 27 -1.236 -5.215 13.655 1.00 0.00 O ATOM 330 OE2 GLU A 27 -0.097 -3.729 12.504 1.00 0.00 O ATOM 0 H GLU A 27 0.522 -4.631 9.645 1.00 0.00 H new ATOM 0 HA GLU A 27 1.179 -5.981 11.817 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.979 -6.785 9.827 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.909 -7.351 11.484 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -1.381 -4.527 10.502 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.471 -5.544 11.423 1.00 0.00 H new ATOM 337 N GLU A 28 1.466 -8.099 9.290 1.00 0.00 N ATOM 338 CA GLU A 28 2.080 -9.357 8.882 1.00 0.00 C ATOM 339 C GLU A 28 2.821 -9.197 7.558 1.00 0.00 C ATOM 340 O GLU A 28 3.931 -9.702 7.391 1.00 0.00 O ATOM 341 CB GLU A 28 1.017 -10.451 8.755 1.00 0.00 C ATOM 342 CG GLU A 28 0.287 -10.744 10.055 1.00 0.00 C ATOM 343 CD GLU A 28 -0.396 -12.098 10.048 1.00 0.00 C ATOM 344 OE1 GLU A 28 -1.187 -12.358 9.117 1.00 0.00 O ATOM 345 OE2 GLU A 28 -0.139 -12.898 10.972 1.00 0.00 O ATOM 0 H GLU A 28 0.978 -7.606 8.543 1.00 0.00 H new ATOM 0 HA GLU A 28 2.799 -9.646 9.648 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.290 -10.154 7.999 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.490 -11.366 8.400 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.995 -10.703 10.882 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.457 -9.967 10.233 1.00 0.00 H new ATOM 352 N ARG A 29 2.199 -8.490 6.620 1.00 0.00 N ATOM 353 CA ARG A 29 2.798 -8.264 5.311 1.00 0.00 C ATOM 354 C ARG A 29 3.861 -7.172 5.380 1.00 0.00 C ATOM 355 O ARG A 29 3.940 -6.431 6.360 1.00 0.00 O ATOM 356 CB ARG A 29 1.722 -7.879 4.294 1.00 0.00 C ATOM 357 CG ARG A 29 0.756 -9.008 3.973 1.00 0.00 C ATOM 358 CD ARG A 29 0.168 -8.859 2.578 1.00 0.00 C ATOM 359 NE ARG A 29 -1.002 -9.711 2.383 1.00 0.00 N ATOM 360 CZ ARG A 29 -1.424 -10.118 1.191 1.00 0.00 C ATOM 361 NH1 ARG A 29 -0.775 -9.752 0.094 1.00 0.00 N ATOM 362 NH2 ARG A 29 -2.496 -10.893 1.094 1.00 0.00 N ATOM 0 H ARG A 29 1.280 -8.064 6.743 1.00 0.00 H new ATOM 0 HA ARG A 29 3.275 -9.191 4.993 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.159 -7.028 4.678 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.205 -7.552 3.373 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.274 -9.964 4.051 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -0.048 -9.020 4.709 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.110 -7.818 2.411 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.926 -9.110 1.836 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.524 -10.010 3.207 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.050 -9.157 0.164 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.101 -10.066 -0.820 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.998 -11.177 1.935 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.819 -11.205 0.178 1.00 0.00 H new ATOM 376 N GLN A 30 4.676 -7.079 4.335 1.00 0.00 N ATOM 377 CA GLN A 30 5.735 -6.078 4.279 1.00 0.00 C ATOM 378 C GLN A 30 5.995 -5.641 2.841 1.00 0.00 C ATOM 379 O GLN A 30 5.441 -6.209 1.900 1.00 0.00 O ATOM 380 CB GLN A 30 7.021 -6.630 4.897 1.00 0.00 C ATOM 381 CG GLN A 30 6.837 -7.165 6.308 1.00 0.00 C ATOM 382 CD GLN A 30 8.090 -7.823 6.850 1.00 0.00 C ATOM 383 OE1 GLN A 30 9.195 -7.304 6.694 1.00 0.00 O ATOM 384 NE2 GLN A 30 7.924 -8.973 7.493 1.00 0.00 N ATOM 0 H GLN A 30 4.624 -7.684 3.516 1.00 0.00 H new ATOM 0 HA GLN A 30 5.410 -5.209 4.851 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.406 -7.428 4.262 1.00 0.00 H new ATOM 0 HB3 GLN A 30 7.775 -5.843 4.911 1.00 0.00 H new ATOM 0 HG2 GLN A 30 6.546 -6.347 6.968 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.020 -7.886 6.315 1.00 0.00 H new ATOM 0 HE21 GLN A 30 6.989 -9.368 7.599 1.00 0.00 H new ATOM 0 HE22 GLN A 30 8.731 -9.462 7.881 1.00 0.00 H new ATOM 393 N TRP A 31 6.840 -4.629 2.680 1.00 0.00 N ATOM 394 CA TRP A 31 7.172 -4.115 1.356 1.00 0.00 C ATOM 395 C TRP A 31 8.447 -3.280 1.401 1.00 0.00 C ATOM 396 O TRP A 31 9.103 -3.185 2.439 1.00 0.00 O ATOM 397 CB TRP A 31 6.017 -3.276 0.807 1.00 0.00 C ATOM 398 CG TRP A 31 4.778 -4.075 0.538 1.00 0.00 C ATOM 399 CD1 TRP A 31 4.474 -4.755 -0.607 1.00 0.00 C ATOM 400 CD2 TRP A 31 3.677 -4.275 1.431 1.00 0.00 C ATOM 401 NE1 TRP A 31 3.249 -5.365 -0.479 1.00 0.00 N ATOM 402 CE2 TRP A 31 2.740 -5.087 0.762 1.00 0.00 C ATOM 403 CE3 TRP A 31 3.392 -3.848 2.731 1.00 0.00 C ATOM 404 CZ2 TRP A 31 1.541 -5.479 1.350 1.00 0.00 C ATOM 405 CZ3 TRP A 31 2.200 -4.238 3.313 1.00 0.00 C ATOM 406 CH2 TRP A 31 1.287 -5.047 2.624 1.00 0.00 C ATOM 0 H TRP A 31 7.307 -4.148 3.449 1.00 0.00 H new ATOM 0 HA TRP A 31 7.340 -4.965 0.695 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.783 -2.484 1.518 1.00 0.00 H new ATOM 0 HB3 TRP A 31 6.336 -2.792 -0.116 1.00 0.00 H new ATOM 0 HD1 TRP A 31 5.103 -4.806 -1.483 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.793 -5.933 -1.193 1.00 0.00 H new ATOM 0 HE3 TRP A 31 4.090 -3.225 3.271 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.836 -6.102 0.820 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 1.969 -3.913 4.317 1.00 0.00 H new ATOM 0 HH2 TRP A 31 0.365 -5.335 3.107 1.00 0.00 H new ATOM 417 N HIS A 32 8.794 -2.675 0.269 1.00 0.00 N ATOM 418 CA HIS A 32 9.991 -1.846 0.180 1.00 0.00 C ATOM 419 C HIS A 32 9.628 -0.401 -0.147 1.00 0.00 C ATOM 420 O HIS A 32 8.503 -0.109 -0.550 1.00 0.00 O ATOM 421 CB HIS A 32 10.941 -2.398 -0.883 1.00 0.00 C ATOM 422 CG HIS A 32 11.722 -3.592 -0.426 1.00 0.00 C ATOM 423 ND1 HIS A 32 11.834 -4.748 -1.169 1.00 0.00 N ATOM 424 CD2 HIS A 32 12.435 -3.803 0.706 1.00 0.00 C ATOM 425 CE1 HIS A 32 12.580 -5.620 -0.513 1.00 0.00 C ATOM 426 NE2 HIS A 32 12.957 -5.071 0.627 1.00 0.00 N ATOM 0 H HIS A 32 8.263 -2.743 -0.599 1.00 0.00 H new ATOM 0 HA HIS A 32 10.490 -1.866 1.149 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.365 -2.668 -1.768 1.00 0.00 H new ATOM 0 HB3 HIS A 32 11.635 -1.612 -1.181 1.00 0.00 H new ATOM 0 HD2 HIS A 32 12.568 -3.105 1.519 1.00 0.00 H new ATOM 0 HE1 HIS A 32 12.837 -6.613 -0.852 1.00 0.00 H new ATOM 0 HE2 HIS A 32 13.541 -5.516 1.335 1.00 0.00 H new ATOM 434 N ASN A 33 10.589 0.500 0.031 1.00 0.00 N ATOM 435 CA ASN A 33 10.370 1.916 -0.243 1.00 0.00 C ATOM 436 C ASN A 33 9.881 2.123 -1.674 1.00 0.00 C ATOM 437 O ASN A 33 9.164 3.081 -1.963 1.00 0.00 O ATOM 438 CB ASN A 33 11.659 2.707 -0.014 1.00 0.00 C ATOM 439 CG ASN A 33 11.740 3.287 1.384 1.00 0.00 C ATOM 440 OD1 ASN A 33 11.555 4.489 1.581 1.00 0.00 O ATOM 441 ND2 ASN A 33 12.018 2.435 2.364 1.00 0.00 N ATOM 0 H ASN A 33 11.527 0.275 0.364 1.00 0.00 H new ATOM 0 HA ASN A 33 9.603 2.279 0.441 1.00 0.00 H new ATOM 0 HB2 ASN A 33 12.517 2.056 -0.185 1.00 0.00 H new ATOM 0 HB3 ASN A 33 11.721 3.514 -0.744 1.00 0.00 H new ATOM 0 HD21 ASN A 33 12.086 2.768 3.326 1.00 0.00 H new ATOM 0 HD22 ASN A 33 12.164 1.447 2.155 1.00 0.00 H new ATOM 448 N ASP A 34 10.272 1.218 -2.564 1.00 0.00 N ATOM 449 CA ASP A 34 9.872 1.300 -3.964 1.00 0.00 C ATOM 450 C ASP A 34 8.703 0.363 -4.251 1.00 0.00 C ATOM 451 O ASP A 34 7.694 0.770 -4.827 1.00 0.00 O ATOM 452 CB ASP A 34 11.053 0.957 -4.874 1.00 0.00 C ATOM 453 CG ASP A 34 10.885 1.515 -6.274 1.00 0.00 C ATOM 454 OD1 ASP A 34 11.312 2.665 -6.510 1.00 0.00 O ATOM 455 OD2 ASP A 34 10.328 0.801 -7.134 1.00 0.00 O ATOM 0 H ASP A 34 10.866 0.419 -2.341 1.00 0.00 H new ATOM 0 HA ASP A 34 9.552 2.322 -4.166 1.00 0.00 H new ATOM 0 HB2 ASP A 34 11.971 1.350 -4.437 1.00 0.00 H new ATOM 0 HB3 ASP A 34 11.164 -0.126 -4.928 1.00 0.00 H new ATOM 460 N CYS A 35 8.847 -0.895 -3.846 1.00 0.00 N ATOM 461 CA CYS A 35 7.804 -1.891 -4.061 1.00 0.00 C ATOM 462 C CYS A 35 6.474 -1.420 -3.481 1.00 0.00 C ATOM 463 O CYS A 35 5.433 -1.511 -4.132 1.00 0.00 O ATOM 464 CB CYS A 35 8.206 -3.224 -3.427 1.00 0.00 C ATOM 465 SG CYS A 35 9.733 -3.943 -4.112 1.00 0.00 S ATOM 0 H CYS A 35 9.676 -1.248 -3.367 1.00 0.00 H new ATOM 0 HA CYS A 35 7.683 -2.028 -5.135 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.335 -3.080 -2.354 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.391 -3.936 -3.557 1.00 0.00 H new ATOM 0 HG CYS A 35 10.521 -4.295 -3.140 1.00 0.00 H new ATOM 470 N PHE A 36 6.516 -0.915 -2.252 1.00 0.00 N ATOM 471 CA PHE A 36 5.314 -0.429 -1.584 1.00 0.00 C ATOM 472 C PHE A 36 4.595 0.607 -2.442 1.00 0.00 C ATOM 473 O PHE A 36 4.929 1.790 -2.416 1.00 0.00 O ATOM 474 CB PHE A 36 5.671 0.176 -0.225 1.00 0.00 C ATOM 475 CG PHE A 36 4.516 0.217 0.735 1.00 0.00 C ATOM 476 CD1 PHE A 36 3.738 -0.909 0.952 1.00 0.00 C ATOM 477 CD2 PHE A 36 4.209 1.381 1.421 1.00 0.00 C ATOM 478 CE1 PHE A 36 2.675 -0.875 1.833 1.00 0.00 C ATOM 479 CE2 PHE A 36 3.146 1.421 2.305 1.00 0.00 C ATOM 480 CZ PHE A 36 2.379 0.292 2.512 1.00 0.00 C ATOM 0 H PHE A 36 7.369 -0.832 -1.699 1.00 0.00 H new ATOM 0 HA PHE A 36 4.645 -1.276 -1.433 1.00 0.00 H new ATOM 0 HB2 PHE A 36 6.482 -0.401 0.219 1.00 0.00 H new ATOM 0 HB3 PHE A 36 6.045 1.189 -0.374 1.00 0.00 H new ATOM 0 HD1 PHE A 36 3.966 -1.824 0.426 1.00 0.00 H new ATOM 0 HD2 PHE A 36 4.806 2.267 1.264 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.076 -1.759 1.991 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.916 2.335 2.833 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.549 0.321 3.203 1.00 0.00 H new ATOM 490 N ASN A 37 3.605 0.151 -3.204 1.00 0.00 N ATOM 491 CA ASN A 37 2.839 1.038 -4.072 1.00 0.00 C ATOM 492 C ASN A 37 1.385 0.585 -4.164 1.00 0.00 C ATOM 493 O ASN A 37 1.089 -0.608 -4.095 1.00 0.00 O ATOM 494 CB ASN A 37 3.461 1.081 -5.469 1.00 0.00 C ATOM 495 CG ASN A 37 4.975 1.148 -5.425 1.00 0.00 C ATOM 496 OD1 ASN A 37 5.551 1.976 -4.719 1.00 0.00 O ATOM 497 ND2 ASN A 37 5.628 0.274 -6.183 1.00 0.00 N ATOM 0 H ASN A 37 3.315 -0.826 -3.238 1.00 0.00 H new ATOM 0 HA ASN A 37 2.863 2.039 -3.640 1.00 0.00 H new ATOM 0 HB2 ASN A 37 3.155 0.196 -6.027 1.00 0.00 H new ATOM 0 HB3 ASN A 37 3.077 1.947 -6.008 1.00 0.00 H new ATOM 0 HD21 ASN A 37 6.648 0.272 -6.195 1.00 0.00 H new ATOM 0 HD22 ASN A 37 5.109 -0.395 -6.753 1.00 0.00 H new ATOM 504 N CYS A 38 0.480 1.546 -4.321 1.00 0.00 N ATOM 505 CA CYS A 38 -0.943 1.248 -4.424 1.00 0.00 C ATOM 506 C CYS A 38 -1.187 0.079 -5.374 1.00 0.00 C ATOM 507 O CYS A 38 -0.298 -0.320 -6.126 1.00 0.00 O ATOM 508 CB CYS A 38 -1.710 2.481 -4.906 1.00 0.00 C ATOM 509 SG CYS A 38 -3.519 2.347 -4.729 1.00 0.00 S ATOM 0 H CYS A 38 0.708 2.538 -4.380 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.303 0.969 -3.434 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.365 3.352 -4.349 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.470 2.658 -5.954 1.00 0.00 H new ATOM 0 HG CYS A 38 -4.027 3.531 -4.557 1.00 0.00 H new ATOM 514 N LYS A 39 -2.399 -0.465 -5.335 1.00 0.00 N ATOM 515 CA LYS A 39 -2.762 -1.586 -6.193 1.00 0.00 C ATOM 516 C LYS A 39 -3.686 -1.133 -7.319 1.00 0.00 C ATOM 517 O LYS A 39 -4.054 -1.921 -8.190 1.00 0.00 O ATOM 518 CB LYS A 39 -3.442 -2.684 -5.372 1.00 0.00 C ATOM 519 CG LYS A 39 -3.422 -4.046 -6.042 1.00 0.00 C ATOM 520 CD LYS A 39 -2.080 -4.736 -5.864 1.00 0.00 C ATOM 521 CE LYS A 39 -1.147 -4.451 -7.031 1.00 0.00 C ATOM 522 NZ LYS A 39 -0.178 -5.560 -7.250 1.00 0.00 N ATOM 0 H LYS A 39 -3.146 -0.147 -4.718 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.848 -1.984 -6.634 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -2.950 -2.758 -4.402 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -4.476 -2.397 -5.183 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -4.211 -4.670 -5.623 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.636 -3.933 -7.105 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -1.617 -4.400 -4.936 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -2.232 -5.811 -5.773 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -1.734 -4.298 -7.936 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -0.603 -3.525 -6.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 0.440 -5.328 -8.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 0.400 -5.690 -6.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -0.696 -6.438 -7.454 1.00 0.00 H new ATOM 536 N LYS A 40 -4.057 0.143 -7.296 1.00 0.00 N ATOM 537 CA LYS A 40 -4.936 0.703 -8.316 1.00 0.00 C ATOM 538 C LYS A 40 -4.202 1.743 -9.155 1.00 0.00 C ATOM 539 O LYS A 40 -4.352 1.789 -10.377 1.00 0.00 O ATOM 540 CB LYS A 40 -6.169 1.335 -7.665 1.00 0.00 C ATOM 541 CG LYS A 40 -7.372 1.413 -8.589 1.00 0.00 C ATOM 542 CD LYS A 40 -8.457 2.309 -8.017 1.00 0.00 C ATOM 543 CE LYS A 40 -9.434 1.522 -7.157 1.00 0.00 C ATOM 544 NZ LYS A 40 -10.727 2.241 -6.986 1.00 0.00 N ATOM 0 H LYS A 40 -3.762 0.809 -6.582 1.00 0.00 H new ATOM 0 HA LYS A 40 -5.254 -0.108 -8.971 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.438 0.758 -6.780 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.916 2.340 -7.326 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -7.061 1.793 -9.562 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.773 0.412 -8.751 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -8.001 3.099 -7.421 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -8.996 2.794 -8.831 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -9.617 0.549 -7.613 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -8.989 1.337 -6.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -11.365 1.672 -6.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -10.556 3.159 -6.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -11.164 2.395 -7.917 1.00 0.00 H new ATOM 558 N CYS A 41 -3.406 2.577 -8.493 1.00 0.00 N ATOM 559 CA CYS A 41 -2.647 3.616 -9.178 1.00 0.00 C ATOM 560 C CYS A 41 -1.148 3.415 -8.979 1.00 0.00 C ATOM 561 O CYS A 41 -0.335 4.187 -9.487 1.00 0.00 O ATOM 562 CB CYS A 41 -3.060 4.998 -8.668 1.00 0.00 C ATOM 563 SG CYS A 41 -2.601 5.318 -6.934 1.00 0.00 S ATOM 0 H CYS A 41 -3.270 2.553 -7.482 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.866 3.549 -10.244 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.602 5.759 -9.300 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -4.140 5.104 -8.773 1.00 0.00 H new ATOM 0 HG CYS A 41 -3.038 4.350 -6.184 1.00 0.00 H new ATOM 568 N SER A 42 -0.789 2.373 -8.235 1.00 0.00 N ATOM 569 CA SER A 42 0.612 2.072 -7.965 1.00 0.00 C ATOM 570 C SER A 42 1.370 3.333 -7.563 1.00 0.00 C ATOM 571 O SER A 42 2.475 3.588 -8.045 1.00 0.00 O ATOM 572 CB SER A 42 1.266 1.441 -9.196 1.00 0.00 C ATOM 573 OG SER A 42 0.838 0.101 -9.370 1.00 0.00 O ATOM 0 H SER A 42 -1.449 1.723 -7.809 1.00 0.00 H new ATOM 0 HA SER A 42 0.653 1.364 -7.137 1.00 0.00 H new ATOM 0 HB2 SER A 42 1.017 2.024 -10.083 1.00 0.00 H new ATOM 0 HB3 SER A 42 2.350 1.469 -9.090 1.00 0.00 H new ATOM 0 HG SER A 42 1.269 -0.279 -10.164 1.00 0.00 H new ATOM 579 N LEU A 43 0.770 4.119 -6.676 1.00 0.00 N ATOM 580 CA LEU A 43 1.387 5.355 -6.207 1.00 0.00 C ATOM 581 C LEU A 43 2.237 5.102 -4.965 1.00 0.00 C ATOM 582 O LEU A 43 1.935 4.217 -4.164 1.00 0.00 O ATOM 583 CB LEU A 43 0.313 6.400 -5.900 1.00 0.00 C ATOM 584 CG LEU A 43 0.787 7.652 -5.161 1.00 0.00 C ATOM 585 CD1 LEU A 43 1.676 8.498 -6.060 1.00 0.00 C ATOM 586 CD2 LEU A 43 -0.402 8.464 -4.669 1.00 0.00 C ATOM 0 H LEU A 43 -0.143 3.922 -6.267 1.00 0.00 H new ATOM 0 HA LEU A 43 2.035 5.731 -6.998 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.145 6.709 -6.840 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.468 5.926 -5.306 1.00 0.00 H new ATOM 0 HG LEU A 43 1.371 7.340 -4.296 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.004 9.385 -5.517 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.546 7.916 -6.363 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.116 8.801 -6.945 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.045 9.351 -4.146 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.013 8.766 -5.519 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -1.000 7.858 -3.989 1.00 0.00 H new ATOM 598 N SER A 44 3.299 5.886 -4.812 1.00 0.00 N ATOM 599 CA SER A 44 4.193 5.746 -3.668 1.00 0.00 C ATOM 600 C SER A 44 3.417 5.832 -2.358 1.00 0.00 C ATOM 601 O SER A 44 2.896 6.889 -1.999 1.00 0.00 O ATOM 602 CB SER A 44 5.275 6.827 -3.705 1.00 0.00 C ATOM 603 OG SER A 44 6.128 6.733 -2.577 1.00 0.00 O ATOM 0 H SER A 44 3.562 6.624 -5.465 1.00 0.00 H new ATOM 0 HA SER A 44 4.666 4.766 -3.726 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.862 6.728 -4.618 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.809 7.812 -3.731 1.00 0.00 H new ATOM 0 HG SER A 44 6.812 7.433 -2.625 1.00 0.00 H new ATOM 609 N LEU A 45 3.343 4.712 -1.647 1.00 0.00 N ATOM 610 CA LEU A 45 2.631 4.659 -0.375 1.00 0.00 C ATOM 611 C LEU A 45 3.597 4.800 0.797 1.00 0.00 C ATOM 612 O LEU A 45 3.219 5.260 1.875 1.00 0.00 O ATOM 613 CB LEU A 45 1.857 3.345 -0.256 1.00 0.00 C ATOM 614 CG LEU A 45 0.581 3.240 -1.092 1.00 0.00 C ATOM 615 CD1 LEU A 45 0.039 1.819 -1.064 1.00 0.00 C ATOM 616 CD2 LEU A 45 -0.468 4.222 -0.591 1.00 0.00 C ATOM 0 H LEU A 45 3.767 3.829 -1.930 1.00 0.00 H new ATOM 0 HA LEU A 45 1.929 5.492 -0.345 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.521 2.528 -0.539 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.595 3.194 0.791 1.00 0.00 H new ATOM 0 HG LEU A 45 0.825 3.494 -2.124 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.869 1.764 -1.664 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.785 1.137 -1.471 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.188 1.536 -0.036 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.369 4.133 -1.198 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.707 4.000 0.449 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.080 5.238 -0.665 1.00 0.00 H new ATOM 628 N VAL A 46 4.847 4.404 0.578 1.00 0.00 N ATOM 629 CA VAL A 46 5.869 4.490 1.615 1.00 0.00 C ATOM 630 C VAL A 46 5.828 5.843 2.316 1.00 0.00 C ATOM 631 O VAL A 46 6.055 6.882 1.696 1.00 0.00 O ATOM 632 CB VAL A 46 7.278 4.267 1.034 1.00 0.00 C ATOM 633 CG1 VAL A 46 7.454 5.052 -0.257 1.00 0.00 C ATOM 634 CG2 VAL A 46 8.340 4.652 2.052 1.00 0.00 C ATOM 0 H VAL A 46 5.176 4.021 -0.308 1.00 0.00 H new ATOM 0 HA VAL A 46 5.654 3.703 2.338 1.00 0.00 H new ATOM 0 HB VAL A 46 7.395 3.208 0.805 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.455 4.882 -0.653 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.715 4.722 -0.987 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.318 6.115 -0.058 1.00 0.00 H new ATOM 0 HG21 VAL A 46 9.329 4.488 1.625 1.00 0.00 H new ATOM 0 HG22 VAL A 46 8.228 5.704 2.315 1.00 0.00 H new ATOM 0 HG23 VAL A 46 8.225 4.040 2.947 1.00 0.00 H new ATOM 644 N GLY A 47 5.538 5.823 3.613 1.00 0.00 N ATOM 645 CA GLY A 47 5.474 7.055 4.378 1.00 0.00 C ATOM 646 C GLY A 47 4.152 7.777 4.204 1.00 0.00 C ATOM 647 O GLY A 47 4.099 9.006 4.241 1.00 0.00 O ATOM 0 H GLY A 47 5.346 4.976 4.148 1.00 0.00 H new ATOM 0 HA2 GLY A 47 5.626 6.832 5.434 1.00 0.00 H new ATOM 0 HA3 GLY A 47 6.287 7.713 4.071 1.00 0.00 H new ATOM 651 N ARG A 48 3.083 7.012 4.012 1.00 0.00 N ATOM 652 CA ARG A 48 1.755 7.586 3.829 1.00 0.00 C ATOM 653 C ARG A 48 0.707 6.790 4.601 1.00 0.00 C ATOM 654 O ARG A 48 1.018 5.778 5.227 1.00 0.00 O ATOM 655 CB ARG A 48 1.392 7.621 2.343 1.00 0.00 C ATOM 656 CG ARG A 48 2.429 8.318 1.478 1.00 0.00 C ATOM 657 CD ARG A 48 1.844 8.746 0.142 1.00 0.00 C ATOM 658 NE ARG A 48 1.073 9.982 0.252 1.00 0.00 N ATOM 659 CZ ARG A 48 1.615 11.193 0.192 1.00 0.00 C ATOM 660 NH1 ARG A 48 2.922 11.331 0.023 1.00 0.00 N ATOM 661 NH2 ARG A 48 0.847 12.270 0.301 1.00 0.00 N ATOM 0 H ARG A 48 3.110 5.993 3.979 1.00 0.00 H new ATOM 0 HA ARG A 48 1.770 8.605 4.217 1.00 0.00 H new ATOM 0 HB2 ARG A 48 1.261 6.600 1.986 1.00 0.00 H new ATOM 0 HB3 ARG A 48 0.433 8.126 2.224 1.00 0.00 H new ATOM 0 HG2 ARG A 48 2.815 9.191 2.004 1.00 0.00 H new ATOM 0 HG3 ARG A 48 3.273 7.649 1.309 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.650 8.885 -0.579 1.00 0.00 H new ATOM 0 HD3 ARG A 48 1.204 7.953 -0.244 1.00 0.00 H new ATOM 0 HE ARG A 48 0.064 9.911 0.382 1.00 0.00 H new ATOM 0 HH11 ARG A 48 3.515 10.506 -0.061 1.00 0.00 H new ATOM 0 HH12 ARG A 48 3.335 12.263 -0.023 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -0.160 12.168 0.431 1.00 0.00 H new ATOM 0 HH22 ARG A 48 1.263 13.200 0.255 1.00 0.00 H new ATOM 675 N GLY A 49 -0.537 7.257 4.552 1.00 0.00 N ATOM 676 CA GLY A 49 -1.612 6.577 5.252 1.00 0.00 C ATOM 677 C GLY A 49 -2.307 5.546 4.385 1.00 0.00 C ATOM 678 O GLY A 49 -3.532 5.553 4.260 1.00 0.00 O ATOM 0 H GLY A 49 -0.820 8.093 4.041 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -1.211 6.089 6.141 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.341 7.312 5.593 1.00 0.00 H new ATOM 682 N PHE A 50 -1.524 4.656 3.784 1.00 0.00 N ATOM 683 CA PHE A 50 -2.071 3.615 2.922 1.00 0.00 C ATOM 684 C PHE A 50 -3.125 2.796 3.661 1.00 0.00 C ATOM 685 O PHE A 50 -3.146 2.755 4.892 1.00 0.00 O ATOM 686 CB PHE A 50 -0.954 2.698 2.422 1.00 0.00 C ATOM 687 CG PHE A 50 -0.199 2.015 3.526 1.00 0.00 C ATOM 688 CD1 PHE A 50 0.920 2.608 4.088 1.00 0.00 C ATOM 689 CD2 PHE A 50 -0.608 0.780 4.002 1.00 0.00 C ATOM 690 CE1 PHE A 50 1.616 1.983 5.106 1.00 0.00 C ATOM 691 CE2 PHE A 50 0.084 0.150 5.019 1.00 0.00 C ATOM 692 CZ PHE A 50 1.198 0.752 5.571 1.00 0.00 C ATOM 0 H PHE A 50 -0.509 4.635 3.878 1.00 0.00 H new ATOM 0 HA PHE A 50 -2.545 4.097 2.067 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -1.383 1.942 1.764 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -0.256 3.283 1.823 1.00 0.00 H new ATOM 0 HD1 PHE A 50 1.252 3.570 3.727 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.478 0.304 3.573 1.00 0.00 H new ATOM 0 HE1 PHE A 50 2.485 2.457 5.537 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -0.246 -0.812 5.382 1.00 0.00 H new ATOM 0 HZ PHE A 50 1.741 0.261 6.365 1.00 0.00 H new ATOM 702 N LEU A 51 -3.999 2.144 2.902 1.00 0.00 N ATOM 703 CA LEU A 51 -5.057 1.325 3.483 1.00 0.00 C ATOM 704 C LEU A 51 -4.743 -0.160 3.328 1.00 0.00 C ATOM 705 O LEU A 51 -3.678 -0.533 2.835 1.00 0.00 O ATOM 706 CB LEU A 51 -6.399 1.646 2.823 1.00 0.00 C ATOM 707 CG LEU A 51 -6.811 3.119 2.822 1.00 0.00 C ATOM 708 CD1 LEU A 51 -6.324 3.808 1.556 1.00 0.00 C ATOM 709 CD2 LEU A 51 -8.321 3.250 2.955 1.00 0.00 C ATOM 0 H LEU A 51 -3.996 2.167 1.882 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.118 1.556 4.547 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.366 1.298 1.791 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -7.176 1.072 3.328 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.347 3.607 3.679 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -6.626 4.855 1.572 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -5.237 3.745 1.502 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -6.759 3.318 0.685 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.596 4.305 2.953 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.805 2.747 2.118 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.645 2.793 3.890 1.00 0.00 H new ATOM 721 N THR A 52 -5.679 -1.004 3.751 1.00 0.00 N ATOM 722 CA THR A 52 -5.504 -2.448 3.659 1.00 0.00 C ATOM 723 C THR A 52 -6.705 -3.106 2.990 1.00 0.00 C ATOM 724 O THR A 52 -7.759 -3.265 3.605 1.00 0.00 O ATOM 725 CB THR A 52 -5.295 -3.079 5.049 1.00 0.00 C ATOM 726 OG1 THR A 52 -6.285 -2.591 5.962 1.00 0.00 O ATOM 727 CG2 THR A 52 -3.906 -2.764 5.583 1.00 0.00 C ATOM 0 H THR A 52 -6.566 -0.712 4.161 1.00 0.00 H new ATOM 0 HA THR A 52 -4.615 -2.620 3.053 1.00 0.00 H new ATOM 0 HB THR A 52 -5.393 -4.160 4.952 1.00 0.00 H new ATOM 0 HG1 THR A 52 -7.167 -2.622 5.535 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.782 -3.220 6.565 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.155 -3.162 4.901 1.00 0.00 H new ATOM 0 HG23 THR A 52 -3.785 -1.684 5.666 1.00 0.00 H new ATOM 735 N GLU A 53 -6.538 -3.487 1.727 1.00 0.00 N ATOM 736 CA GLU A 53 -7.610 -4.128 0.976 1.00 0.00 C ATOM 737 C GLU A 53 -7.688 -5.617 1.301 1.00 0.00 C ATOM 738 O GLU A 53 -6.748 -6.193 1.850 1.00 0.00 O ATOM 739 CB GLU A 53 -7.397 -3.934 -0.527 1.00 0.00 C ATOM 740 CG GLU A 53 -8.690 -3.813 -1.315 1.00 0.00 C ATOM 741 CD GLU A 53 -8.504 -4.109 -2.791 1.00 0.00 C ATOM 742 OE1 GLU A 53 -7.633 -3.470 -3.417 1.00 0.00 O ATOM 743 OE2 GLU A 53 -9.230 -4.977 -3.319 1.00 0.00 O ATOM 0 H GLU A 53 -5.671 -3.363 1.204 1.00 0.00 H new ATOM 0 HA GLU A 53 -8.551 -3.661 1.266 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -6.798 -3.037 -0.688 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.822 -4.775 -0.915 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -9.429 -4.499 -0.901 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -9.090 -2.806 -1.198 1.00 0.00 H new ATOM 750 N ARG A 54 -8.815 -6.234 0.959 1.00 0.00 N ATOM 751 CA ARG A 54 -9.017 -7.655 1.216 1.00 0.00 C ATOM 752 C ARG A 54 -7.701 -8.419 1.107 1.00 0.00 C ATOM 753 O ARG A 54 -7.171 -8.910 2.104 1.00 0.00 O ATOM 754 CB ARG A 54 -10.038 -8.232 0.234 1.00 0.00 C ATOM 755 CG ARG A 54 -11.448 -7.704 0.441 1.00 0.00 C ATOM 756 CD ARG A 54 -11.948 -7.986 1.849 1.00 0.00 C ATOM 757 NE ARG A 54 -13.401 -7.886 1.944 1.00 0.00 N ATOM 758 CZ ARG A 54 -14.229 -8.872 1.618 1.00 0.00 C ATOM 759 NH1 ARG A 54 -13.749 -10.027 1.178 1.00 0.00 N ATOM 760 NH2 ARG A 54 -15.540 -8.704 1.732 1.00 0.00 N ATOM 0 H ARG A 54 -9.602 -5.772 0.503 1.00 0.00 H new ATOM 0 HA ARG A 54 -9.398 -7.765 2.231 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -9.720 -8.005 -0.783 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -10.048 -9.318 0.330 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -11.466 -6.630 0.256 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -12.120 -8.164 -0.284 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -11.633 -8.984 2.152 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -11.490 -7.282 2.544 1.00 0.00 H new ATOM 0 HE ARG A 54 -13.803 -7.010 2.279 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -12.742 -10.160 1.089 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -14.387 -10.783 0.928 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -15.913 -7.817 2.070 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -16.175 -9.462 1.481 1.00 0.00 H new ATOM 774 N ASP A 55 -7.179 -8.517 -0.111 1.00 0.00 N ATOM 775 CA ASP A 55 -5.925 -9.221 -0.351 1.00 0.00 C ATOM 776 C ASP A 55 -4.925 -8.321 -1.069 1.00 0.00 C ATOM 777 O ASP A 55 -4.026 -8.801 -1.760 1.00 0.00 O ATOM 778 CB ASP A 55 -6.175 -10.485 -1.175 1.00 0.00 C ATOM 779 CG ASP A 55 -6.319 -10.192 -2.656 1.00 0.00 C ATOM 780 OD1 ASP A 55 -6.922 -9.154 -2.999 1.00 0.00 O ATOM 781 OD2 ASP A 55 -5.827 -11.001 -3.471 1.00 0.00 O ATOM 0 H ASP A 55 -7.605 -8.118 -0.947 1.00 0.00 H new ATOM 0 HA ASP A 55 -5.505 -9.503 0.614 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -5.351 -11.182 -1.024 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -7.079 -10.977 -0.815 1.00 0.00 H new ATOM 786 N ASP A 56 -5.088 -7.013 -0.902 1.00 0.00 N ATOM 787 CA ASP A 56 -4.200 -6.045 -1.534 1.00 0.00 C ATOM 788 C ASP A 56 -4.192 -4.729 -0.762 1.00 0.00 C ATOM 789 O ASP A 56 -4.961 -4.548 0.183 1.00 0.00 O ATOM 790 CB ASP A 56 -4.627 -5.798 -2.982 1.00 0.00 C ATOM 791 CG ASP A 56 -4.345 -6.986 -3.880 1.00 0.00 C ATOM 792 OD1 ASP A 56 -3.222 -7.529 -3.811 1.00 0.00 O ATOM 793 OD2 ASP A 56 -5.247 -7.375 -4.650 1.00 0.00 O ATOM 0 H ASP A 56 -5.827 -6.599 -0.334 1.00 0.00 H new ATOM 0 HA ASP A 56 -3.191 -6.456 -1.526 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -5.693 -5.570 -3.010 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -4.104 -4.923 -3.368 1.00 0.00 H new ATOM 798 N ILE A 57 -3.317 -3.815 -1.169 1.00 0.00 N ATOM 799 CA ILE A 57 -3.210 -2.517 -0.515 1.00 0.00 C ATOM 800 C ILE A 57 -3.578 -1.388 -1.471 1.00 0.00 C ATOM 801 O ILE A 57 -3.481 -1.535 -2.690 1.00 0.00 O ATOM 802 CB ILE A 57 -1.788 -2.275 0.025 1.00 0.00 C ATOM 803 CG1 ILE A 57 -0.753 -2.522 -1.074 1.00 0.00 C ATOM 804 CG2 ILE A 57 -1.517 -3.169 1.226 1.00 0.00 C ATOM 805 CD1 ILE A 57 0.628 -2.010 -0.729 1.00 0.00 C ATOM 0 H ILE A 57 -2.673 -3.950 -1.948 1.00 0.00 H new ATOM 0 HA ILE A 57 -3.911 -2.525 0.320 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.709 -1.236 0.346 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.696 -3.592 -1.274 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -1.090 -2.043 -1.994 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -0.508 -2.986 1.596 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.238 -2.949 2.014 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.611 -4.214 0.930 1.00 0.00 H new ATOM 0 HD11 ILE A 57 1.310 -2.219 -1.553 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.585 -0.934 -0.558 1.00 0.00 H new ATOM 0 HD13 ILE A 57 0.985 -2.507 0.173 1.00 0.00 H new ATOM 817 N LEU A 58 -3.998 -0.259 -0.910 1.00 0.00 N ATOM 818 CA LEU A 58 -4.380 0.898 -1.713 1.00 0.00 C ATOM 819 C LEU A 58 -4.018 2.198 -1.001 1.00 0.00 C ATOM 820 O LEU A 58 -3.648 2.192 0.174 1.00 0.00 O ATOM 821 CB LEU A 58 -5.880 0.866 -2.009 1.00 0.00 C ATOM 822 CG LEU A 58 -6.427 -0.451 -2.560 1.00 0.00 C ATOM 823 CD1 LEU A 58 -7.884 -0.631 -2.163 1.00 0.00 C ATOM 824 CD2 LEU A 58 -6.275 -0.499 -4.074 1.00 0.00 C ATOM 0 H LEU A 58 -4.083 -0.120 0.097 1.00 0.00 H new ATOM 0 HA LEU A 58 -3.830 0.854 -2.653 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -6.416 1.103 -1.090 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -6.106 1.658 -2.723 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.851 -1.270 -2.130 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -8.257 -1.574 -2.564 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -7.966 -0.641 -1.076 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.475 0.193 -2.564 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.669 -1.443 -4.450 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -6.826 0.328 -4.521 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -5.220 -0.416 -4.337 1.00 0.00 H new ATOM 836 N CYS A 59 -4.129 3.310 -1.719 1.00 0.00 N ATOM 837 CA CYS A 59 -3.815 4.618 -1.156 1.00 0.00 C ATOM 838 C CYS A 59 -5.091 5.380 -0.808 1.00 0.00 C ATOM 839 O CYS A 59 -6.166 5.121 -1.349 1.00 0.00 O ATOM 840 CB CYS A 59 -2.975 5.432 -2.142 1.00 0.00 C ATOM 841 SG CYS A 59 -3.897 6.016 -3.600 1.00 0.00 S ATOM 0 H CYS A 59 -4.434 3.332 -2.692 1.00 0.00 H new ATOM 0 HA CYS A 59 -3.243 4.465 -0.241 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -2.556 6.293 -1.621 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.135 4.823 -2.477 1.00 0.00 H new ATOM 0 HG CYS A 59 -3.266 5.666 -4.681 1.00 0.00 H new ATOM 846 N PRO A 60 -4.970 6.344 0.117 1.00 0.00 N ATOM 847 CA PRO A 60 -6.102 7.164 0.558 1.00 0.00 C ATOM 848 C PRO A 60 -6.907 7.719 -0.612 1.00 0.00 C ATOM 849 O PRO A 60 -8.131 7.827 -0.540 1.00 0.00 O ATOM 850 CB PRO A 60 -5.434 8.302 1.334 1.00 0.00 C ATOM 851 CG PRO A 60 -4.145 7.729 1.813 1.00 0.00 C ATOM 852 CD PRO A 60 -3.719 6.707 0.804 1.00 0.00 C ATOM 0 HA PRO A 60 -6.816 6.589 1.147 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -5.268 9.171 0.698 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -6.055 8.631 2.167 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -3.390 8.509 1.914 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -4.267 7.273 2.796 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -2.985 7.114 0.109 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -3.260 5.841 1.282 1.00 0.00 H new ATOM 860 N ASP A 61 -6.212 8.067 -1.690 1.00 0.00 N ATOM 861 CA ASP A 61 -6.863 8.609 -2.877 1.00 0.00 C ATOM 862 C ASP A 61 -7.804 7.581 -3.497 1.00 0.00 C ATOM 863 O ASP A 61 -8.898 7.920 -3.952 1.00 0.00 O ATOM 864 CB ASP A 61 -5.817 9.046 -3.903 1.00 0.00 C ATOM 865 CG ASP A 61 -4.916 10.147 -3.379 1.00 0.00 C ATOM 866 OD1 ASP A 61 -5.426 11.258 -3.123 1.00 0.00 O ATOM 867 OD2 ASP A 61 -3.702 9.899 -3.226 1.00 0.00 O ATOM 0 H ASP A 61 -5.198 7.983 -1.766 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.450 9.477 -2.576 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -5.209 8.187 -4.186 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -6.320 9.391 -4.806 1.00 0.00 H new ATOM 872 N CYS A 62 -7.372 6.325 -3.514 1.00 0.00 N ATOM 873 CA CYS A 62 -8.174 5.247 -4.080 1.00 0.00 C ATOM 874 C CYS A 62 -9.163 4.708 -3.051 1.00 0.00 C ATOM 875 O CYS A 62 -10.366 4.649 -3.303 1.00 0.00 O ATOM 876 CB CYS A 62 -7.270 4.117 -4.576 1.00 0.00 C ATOM 877 SG CYS A 62 -6.268 4.552 -6.035 1.00 0.00 S ATOM 0 H CYS A 62 -6.470 6.028 -3.142 1.00 0.00 H new ATOM 0 HA CYS A 62 -8.736 5.649 -4.923 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.604 3.818 -3.767 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.887 3.252 -4.817 1.00 0.00 H new ATOM 0 HG CYS A 62 -5.189 5.168 -5.652 1.00 0.00 H new ATOM 882 N GLY A 63 -8.647 4.314 -1.891 1.00 0.00 N ATOM 883 CA GLY A 63 -9.498 3.785 -0.841 1.00 0.00 C ATOM 884 C GLY A 63 -10.667 4.698 -0.527 1.00 0.00 C ATOM 885 O GLY A 63 -11.821 4.269 -0.542 1.00 0.00 O ATOM 0 H GLY A 63 -7.654 4.352 -1.659 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -9.875 2.807 -1.141 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -8.906 3.635 0.062 1.00 0.00 H new