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 151:sc= -0.589 USER MOD Set 1.2: A 41 CYS SG : rot -49:sc= 0.79 USER MOD Set 1.3: A 59 CYS SG : rot -126:sc= 0.325 USER MOD Set 1.4: A 62 CYS SG : rot 85:sc= -1.89 USER MOD Set 2.1: A 32 HIS : no HD1:sc= 0.201 K(o=-0.11,f=-1.2) USER MOD Set 2.2: A 35 CYS SG : rot 130:sc= -0.307 USER MOD Single : A 25 SER OG : rot 39:sc= 0.181 USER MOD Single : A 30 GLN : amide:sc=-0.00344 X(o=-0.0034,f=-0.38) USER MOD Single : A 33 ASN : amide:sc=-0.00729 X(o=-0.0073,f=-0.0015) USER MOD Single : A 37 ASN : amide:sc= -3.16! C(o=-3.2!,f=-7.5!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0501) USER MOD Single : A 42 SER OG : rot -59:sc= 0.196 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 46:sc= 0.289 USER MOD ----------------------------------------------------------------- ATOM 272 N ILE A 24 9.190 -1.399 4.305 1.00 0.00 N ATOM 273 CA ILE A 24 7.861 -1.256 4.886 1.00 0.00 C ATOM 274 C ILE A 24 7.448 -2.519 5.633 1.00 0.00 C ATOM 275 O ILE A 24 7.419 -3.609 5.061 1.00 0.00 O ATOM 276 CB ILE A 24 6.806 -0.942 3.809 1.00 0.00 C ATOM 277 CG1 ILE A 24 7.253 0.250 2.958 1.00 0.00 C ATOM 278 CG2 ILE A 24 5.457 -0.662 4.454 1.00 0.00 C ATOM 279 CD1 ILE A 24 7.303 1.553 3.724 1.00 0.00 C ATOM 0 HA ILE A 24 7.912 -0.423 5.587 1.00 0.00 H new ATOM 0 HB ILE A 24 6.703 -1.811 3.159 1.00 0.00 H new ATOM 0 HG12 ILE A 24 8.240 0.042 2.546 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.572 0.360 2.114 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.722 -0.442 3.680 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.136 -1.536 5.021 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.545 0.193 5.125 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.627 2.354 3.059 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.312 1.784 4.114 1.00 0.00 H new ATOM 0 HD13 ILE A 24 8.006 1.462 4.552 1.00 0.00 H new ATOM 291 N SER A 25 7.127 -2.366 6.913 1.00 0.00 N ATOM 292 CA SER A 25 6.717 -3.495 7.740 1.00 0.00 C ATOM 293 C SER A 25 5.307 -3.286 8.284 1.00 0.00 C ATOM 294 O SER A 25 5.055 -2.351 9.044 1.00 0.00 O ATOM 295 CB SER A 25 7.699 -3.691 8.896 1.00 0.00 C ATOM 296 OG SER A 25 7.933 -2.471 9.579 1.00 0.00 O ATOM 0 H SER A 25 7.143 -1.470 7.401 1.00 0.00 H new ATOM 0 HA SER A 25 6.718 -4.389 7.117 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.303 -4.431 9.592 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.641 -4.084 8.514 1.00 0.00 H new ATOM 0 HG SER A 25 7.095 -1.968 9.646 1.00 0.00 H new ATOM 302 N PHE A 26 4.391 -4.164 7.890 1.00 0.00 N ATOM 303 CA PHE A 26 3.006 -4.077 8.336 1.00 0.00 C ATOM 304 C PHE A 26 2.662 -5.232 9.272 1.00 0.00 C ATOM 305 O PHE A 26 3.476 -6.128 9.493 1.00 0.00 O ATOM 306 CB PHE A 26 2.059 -4.080 7.134 1.00 0.00 C ATOM 307 CG PHE A 26 0.659 -3.654 7.473 1.00 0.00 C ATOM 308 CD1 PHE A 26 0.382 -2.338 7.804 1.00 0.00 C ATOM 309 CD2 PHE A 26 -0.380 -4.571 7.460 1.00 0.00 C ATOM 310 CE1 PHE A 26 -0.905 -1.942 8.116 1.00 0.00 C ATOM 311 CE2 PHE A 26 -1.669 -4.181 7.771 1.00 0.00 C ATOM 312 CZ PHE A 26 -1.932 -2.866 8.100 1.00 0.00 C ATOM 0 H PHE A 26 4.583 -4.945 7.262 1.00 0.00 H new ATOM 0 HA PHE A 26 2.885 -3.142 8.882 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.457 -3.416 6.367 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.032 -5.082 6.705 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.182 -1.612 7.819 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.180 -5.601 7.204 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.107 -0.912 8.372 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.470 -4.905 7.757 1.00 0.00 H new ATOM 0 HZ PHE A 26 -2.939 -2.560 8.344 1.00 0.00 H new ATOM 322 N GLU A 27 1.451 -5.203 9.819 1.00 0.00 N ATOM 323 CA GLU A 27 1.000 -6.247 10.732 1.00 0.00 C ATOM 324 C GLU A 27 1.649 -7.585 10.391 1.00 0.00 C ATOM 325 O GLU A 27 2.421 -8.130 11.180 1.00 0.00 O ATOM 326 CB GLU A 27 -0.523 -6.379 10.679 1.00 0.00 C ATOM 327 CG GLU A 27 -1.259 -5.160 11.210 1.00 0.00 C ATOM 328 CD GLU A 27 -1.061 -4.963 12.701 1.00 0.00 C ATOM 329 OE1 GLU A 27 -1.712 -5.684 13.485 1.00 0.00 O ATOM 330 OE2 GLU A 27 -0.256 -4.088 13.082 1.00 0.00 O ATOM 0 H GLU A 27 0.765 -4.468 9.646 1.00 0.00 H new ATOM 0 HA GLU A 27 1.298 -5.964 11.742 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.828 -6.556 9.648 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.824 -7.254 11.255 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.913 -4.272 10.681 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.323 -5.262 10.999 1.00 0.00 H new ATOM 337 N GLU A 28 1.330 -8.108 9.212 1.00 0.00 N ATOM 338 CA GLU A 28 1.881 -9.383 8.768 1.00 0.00 C ATOM 339 C GLU A 28 2.600 -9.229 7.430 1.00 0.00 C ATOM 340 O GLU A 28 3.630 -9.860 7.191 1.00 0.00 O ATOM 341 CB GLU A 28 0.771 -10.429 8.645 1.00 0.00 C ATOM 342 CG GLU A 28 0.092 -10.753 9.965 1.00 0.00 C ATOM 343 CD GLU A 28 -0.694 -12.049 9.913 1.00 0.00 C ATOM 344 OE1 GLU A 28 -0.113 -13.080 9.516 1.00 0.00 O ATOM 345 OE2 GLU A 28 -1.891 -12.031 10.271 1.00 0.00 O ATOM 0 H GLU A 28 0.693 -7.669 8.547 1.00 0.00 H new ATOM 0 HA GLU A 28 2.603 -9.716 9.513 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.022 -10.070 7.939 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.190 -11.344 8.227 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.845 -10.820 10.750 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.578 -9.937 10.235 1.00 0.00 H new ATOM 352 N ARG A 29 2.049 -8.386 6.563 1.00 0.00 N ATOM 353 CA ARG A 29 2.636 -8.150 5.249 1.00 0.00 C ATOM 354 C ARG A 29 3.746 -7.106 5.329 1.00 0.00 C ATOM 355 O ARG A 29 3.905 -6.432 6.347 1.00 0.00 O ATOM 356 CB ARG A 29 1.561 -7.692 4.262 1.00 0.00 C ATOM 357 CG ARG A 29 0.813 -8.838 3.601 1.00 0.00 C ATOM 358 CD ARG A 29 0.143 -8.395 2.310 1.00 0.00 C ATOM 359 NE ARG A 29 -1.046 -7.585 2.560 1.00 0.00 N ATOM 360 CZ ARG A 29 -2.223 -8.094 2.906 1.00 0.00 C ATOM 361 NH1 ARG A 29 -2.368 -9.405 3.042 1.00 0.00 N ATOM 362 NH2 ARG A 29 -3.259 -7.292 3.117 1.00 0.00 N ATOM 0 H ARG A 29 1.197 -7.855 6.746 1.00 0.00 H new ATOM 0 HA ARG A 29 3.067 -9.087 4.897 1.00 0.00 H new ATOM 0 HB2 ARG A 29 0.846 -7.057 4.785 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.026 -7.079 3.490 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.506 -9.653 3.392 1.00 0.00 H new ATOM 0 HG3 ARG A 29 0.061 -9.227 4.287 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.852 -7.823 1.712 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -0.133 -9.273 1.725 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.968 -6.573 2.464 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.574 -10.025 2.881 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.273 -9.793 3.308 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -3.152 -6.283 3.014 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -4.162 -7.685 3.383 1.00 0.00 H new ATOM 376 N GLN A 30 4.510 -6.978 4.250 1.00 0.00 N ATOM 377 CA GLN A 30 5.606 -6.017 4.199 1.00 0.00 C ATOM 378 C GLN A 30 5.936 -5.644 2.758 1.00 0.00 C ATOM 379 O GLN A 30 5.488 -6.301 1.818 1.00 0.00 O ATOM 380 CB GLN A 30 6.846 -6.589 4.887 1.00 0.00 C ATOM 381 CG GLN A 30 6.593 -7.047 6.315 1.00 0.00 C ATOM 382 CD GLN A 30 7.876 -7.320 7.076 1.00 0.00 C ATOM 383 OE1 GLN A 30 8.080 -6.805 8.175 1.00 0.00 O ATOM 384 NE2 GLN A 30 8.748 -8.135 6.493 1.00 0.00 N ATOM 0 H GLN A 30 4.391 -7.527 3.399 1.00 0.00 H new ATOM 0 HA GLN A 30 5.291 -5.116 4.725 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.218 -7.432 4.305 1.00 0.00 H new ATOM 0 HB3 GLN A 30 7.631 -5.833 4.891 1.00 0.00 H new ATOM 0 HG2 GLN A 30 6.018 -6.284 6.841 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.984 -7.951 6.300 1.00 0.00 H new ATOM 0 HE21 GLN A 30 8.537 -8.539 5.581 1.00 0.00 H new ATOM 0 HE22 GLN A 30 9.629 -8.356 6.958 1.00 0.00 H new ATOM 393 N TRP A 31 6.721 -4.586 2.591 1.00 0.00 N ATOM 394 CA TRP A 31 7.111 -4.125 1.263 1.00 0.00 C ATOM 395 C TRP A 31 8.412 -3.332 1.323 1.00 0.00 C ATOM 396 O TRP A 31 9.034 -3.219 2.380 1.00 0.00 O ATOM 397 CB TRP A 31 6.003 -3.266 0.653 1.00 0.00 C ATOM 398 CG TRP A 31 4.746 -4.031 0.370 1.00 0.00 C ATOM 399 CD1 TRP A 31 4.398 -4.629 -0.808 1.00 0.00 C ATOM 400 CD2 TRP A 31 3.669 -4.279 1.281 1.00 0.00 C ATOM 401 NE1 TRP A 31 3.170 -5.234 -0.683 1.00 0.00 N ATOM 402 CE2 TRP A 31 2.703 -5.034 0.589 1.00 0.00 C ATOM 403 CE3 TRP A 31 3.429 -3.938 2.615 1.00 0.00 C ATOM 404 CZ2 TRP A 31 1.516 -5.451 1.186 1.00 0.00 C ATOM 405 CZ3 TRP A 31 2.251 -4.353 3.207 1.00 0.00 C ATOM 406 CH2 TRP A 31 1.307 -5.104 2.493 1.00 0.00 C ATOM 0 H TRP A 31 7.100 -4.031 3.358 1.00 0.00 H new ATOM 0 HA TRP A 31 7.270 -5.001 0.633 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.775 -2.444 1.332 1.00 0.00 H new ATOM 0 HB3 TRP A 31 6.366 -2.822 -0.274 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.999 -4.627 -1.705 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.685 -5.748 -1.418 1.00 0.00 H new ATOM 0 HE3 TRP A 31 4.151 -3.361 3.173 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.786 -6.028 0.637 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 2.055 -4.094 4.237 1.00 0.00 H new ATOM 0 HH2 TRP A 31 0.397 -5.415 2.984 1.00 0.00 H new ATOM 417 N HIS A 32 8.818 -2.783 0.182 1.00 0.00 N ATOM 418 CA HIS A 32 10.046 -1.999 0.106 1.00 0.00 C ATOM 419 C HIS A 32 9.733 -0.516 -0.072 1.00 0.00 C ATOM 420 O HIS A 32 8.619 -0.147 -0.441 1.00 0.00 O ATOM 421 CB HIS A 32 10.918 -2.490 -1.050 1.00 0.00 C ATOM 422 CG HIS A 32 11.654 -3.759 -0.748 1.00 0.00 C ATOM 423 ND1 HIS A 32 11.799 -4.780 -1.663 1.00 0.00 N ATOM 424 CD2 HIS A 32 12.289 -4.168 0.375 1.00 0.00 C ATOM 425 CE1 HIS A 32 12.490 -5.764 -1.115 1.00 0.00 C ATOM 426 NE2 HIS A 32 12.800 -5.417 0.122 1.00 0.00 N ATOM 0 H HIS A 32 8.315 -2.866 -0.702 1.00 0.00 H new ATOM 0 HA HIS A 32 10.590 -2.128 1.042 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.290 -2.644 -1.928 1.00 0.00 H new ATOM 0 HB3 HIS A 32 11.639 -1.714 -1.306 1.00 0.00 H new ATOM 0 HD2 HIS A 32 12.377 -3.615 1.298 1.00 0.00 H new ATOM 0 HE1 HIS A 32 12.756 -6.694 -1.596 1.00 0.00 H new ATOM 0 HE2 HIS A 32 13.332 -5.985 0.781 1.00 0.00 H new ATOM 434 N ASN A 33 10.724 0.329 0.194 1.00 0.00 N ATOM 435 CA ASN A 33 10.553 1.772 0.065 1.00 0.00 C ATOM 436 C ASN A 33 10.076 2.140 -1.336 1.00 0.00 C ATOM 437 O ASN A 33 9.447 3.179 -1.536 1.00 0.00 O ATOM 438 CB ASN A 33 11.868 2.491 0.374 1.00 0.00 C ATOM 439 CG ASN A 33 11.975 2.900 1.830 1.00 0.00 C ATOM 440 OD1 ASN A 33 12.140 4.079 2.145 1.00 0.00 O ATOM 441 ND2 ASN A 33 11.882 1.925 2.727 1.00 0.00 N ATOM 0 H ASN A 33 11.653 0.040 0.500 1.00 0.00 H new ATOM 0 HA ASN A 33 9.796 2.089 0.782 1.00 0.00 H new ATOM 0 HB2 ASN A 33 12.704 1.839 0.120 1.00 0.00 H new ATOM 0 HB3 ASN A 33 11.952 3.376 -0.256 1.00 0.00 H new ATOM 0 HD21 ASN A 33 11.947 2.140 3.722 1.00 0.00 H new ATOM 0 HD22 ASN A 33 11.745 0.962 2.421 1.00 0.00 H new ATOM 448 N ASP A 34 10.379 1.281 -2.303 1.00 0.00 N ATOM 449 CA ASP A 34 9.980 1.514 -3.686 1.00 0.00 C ATOM 450 C ASP A 34 8.797 0.629 -4.067 1.00 0.00 C ATOM 451 O ASP A 34 7.797 1.108 -4.604 1.00 0.00 O ATOM 452 CB ASP A 34 11.154 1.250 -4.630 1.00 0.00 C ATOM 453 CG ASP A 34 12.334 2.162 -4.355 1.00 0.00 C ATOM 454 OD1 ASP A 34 13.193 1.789 -3.529 1.00 0.00 O ATOM 455 OD2 ASP A 34 12.398 3.249 -4.966 1.00 0.00 O ATOM 0 H ASP A 34 10.900 0.417 -2.154 1.00 0.00 H new ATOM 0 HA ASP A 34 9.676 2.557 -3.779 1.00 0.00 H new ATOM 0 HB2 ASP A 34 11.470 0.212 -4.531 1.00 0.00 H new ATOM 0 HB3 ASP A 34 10.826 1.386 -5.660 1.00 0.00 H new ATOM 460 N CYS A 35 8.917 -0.664 -3.786 1.00 0.00 N ATOM 461 CA CYS A 35 7.860 -1.617 -4.100 1.00 0.00 C ATOM 462 C CYS A 35 6.531 -1.175 -3.493 1.00 0.00 C ATOM 463 O CYS A 35 5.494 -1.200 -4.157 1.00 0.00 O ATOM 464 CB CYS A 35 8.229 -3.009 -3.585 1.00 0.00 C ATOM 465 SG CYS A 35 9.720 -3.717 -4.358 1.00 0.00 S ATOM 0 H CYS A 35 9.737 -1.076 -3.341 1.00 0.00 H new ATOM 0 HA CYS A 35 7.751 -1.655 -5.184 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.381 -2.957 -2.507 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.389 -3.682 -3.756 1.00 0.00 H new ATOM 0 HG CYS A 35 10.526 -4.148 -3.433 1.00 0.00 H new ATOM 470 N PHE A 36 6.571 -0.770 -2.228 1.00 0.00 N ATOM 471 CA PHE A 36 5.371 -0.322 -1.531 1.00 0.00 C ATOM 472 C PHE A 36 4.635 0.741 -2.342 1.00 0.00 C ATOM 473 O PHE A 36 4.943 1.929 -2.251 1.00 0.00 O ATOM 474 CB PHE A 36 5.733 0.232 -0.152 1.00 0.00 C ATOM 475 CG PHE A 36 4.579 0.251 0.809 1.00 0.00 C ATOM 476 CD1 PHE A 36 3.771 -0.864 0.964 1.00 0.00 C ATOM 477 CD2 PHE A 36 4.303 1.383 1.558 1.00 0.00 C ATOM 478 CE1 PHE A 36 2.708 -0.849 1.847 1.00 0.00 C ATOM 479 CE2 PHE A 36 3.241 1.404 2.443 1.00 0.00 C ATOM 480 CZ PHE A 36 2.443 0.286 2.588 1.00 0.00 C ATOM 0 H PHE A 36 7.421 -0.743 -1.665 1.00 0.00 H new ATOM 0 HA PHE A 36 4.711 -1.181 -1.408 1.00 0.00 H new ATOM 0 HB2 PHE A 36 6.538 -0.368 0.272 1.00 0.00 H new ATOM 0 HB3 PHE A 36 6.117 1.246 -0.266 1.00 0.00 H new ATOM 0 HD1 PHE A 36 3.974 -1.755 0.388 1.00 0.00 H new ATOM 0 HD2 PHE A 36 4.925 2.259 1.449 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.085 -1.724 1.958 1.00 0.00 H new ATOM 0 HE2 PHE A 36 3.036 2.293 3.020 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.613 0.299 3.279 1.00 0.00 H new ATOM 490 N ASN A 37 3.662 0.304 -3.135 1.00 0.00 N ATOM 491 CA ASN A 37 2.883 1.217 -3.963 1.00 0.00 C ATOM 492 C ASN A 37 1.441 0.736 -4.095 1.00 0.00 C ATOM 493 O ASN A 37 1.170 -0.464 -4.054 1.00 0.00 O ATOM 494 CB ASN A 37 3.518 1.350 -5.349 1.00 0.00 C ATOM 495 CG ASN A 37 4.972 1.775 -5.280 1.00 0.00 C ATOM 496 OD1 ASN A 37 5.330 2.682 -4.529 1.00 0.00 O ATOM 497 ND2 ASN A 37 5.817 1.120 -6.068 1.00 0.00 N ATOM 0 H ASN A 37 3.394 -0.676 -3.222 1.00 0.00 H new ATOM 0 HA ASN A 37 2.878 2.193 -3.478 1.00 0.00 H new ATOM 0 HB2 ASN A 37 3.445 0.396 -5.872 1.00 0.00 H new ATOM 0 HB3 ASN A 37 2.957 2.078 -5.935 1.00 0.00 H new ATOM 0 HD21 ASN A 37 6.808 1.362 -6.067 1.00 0.00 H new ATOM 0 HD22 ASN A 37 5.475 0.375 -6.675 1.00 0.00 H new ATOM 504 N CYS A 38 0.520 1.680 -4.254 1.00 0.00 N ATOM 505 CA CYS A 38 -0.894 1.355 -4.393 1.00 0.00 C ATOM 506 C CYS A 38 -1.092 0.192 -5.362 1.00 0.00 C ATOM 507 O CYS A 38 -0.172 -0.193 -6.084 1.00 0.00 O ATOM 508 CB CYS A 38 -1.675 2.577 -4.880 1.00 0.00 C ATOM 509 SG CYS A 38 -3.483 2.411 -4.731 1.00 0.00 S ATOM 0 H CYS A 38 0.728 2.678 -4.290 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.271 1.058 -3.414 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.353 3.450 -4.313 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.423 2.764 -5.924 1.00 0.00 H new ATOM 0 HG CYS A 38 -4.014 3.585 -4.560 1.00 0.00 H new ATOM 514 N LYS A 39 -2.299 -0.363 -5.372 1.00 0.00 N ATOM 515 CA LYS A 39 -2.620 -1.481 -6.252 1.00 0.00 C ATOM 516 C LYS A 39 -3.486 -1.022 -7.421 1.00 0.00 C ATOM 517 O LYS A 39 -3.587 -1.707 -8.439 1.00 0.00 O ATOM 518 CB LYS A 39 -3.341 -2.581 -5.470 1.00 0.00 C ATOM 519 CG LYS A 39 -3.101 -3.976 -6.021 1.00 0.00 C ATOM 520 CD LYS A 39 -4.203 -4.395 -6.979 1.00 0.00 C ATOM 521 CE LYS A 39 -3.825 -5.651 -7.749 1.00 0.00 C ATOM 522 NZ LYS A 39 -4.481 -5.701 -9.085 1.00 0.00 N ATOM 0 H LYS A 39 -3.072 -0.057 -4.780 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.686 -1.879 -6.649 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -3.015 -2.549 -4.430 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -4.412 -2.377 -5.475 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -2.140 -4.005 -6.535 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.043 -4.688 -5.198 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -5.123 -4.572 -6.422 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -4.405 -3.585 -7.679 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -2.743 -5.688 -7.874 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -4.110 -6.531 -7.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -4.198 -6.572 -9.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -5.514 -5.691 -8.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -4.190 -4.875 -9.646 1.00 0.00 H new ATOM 536 N LYS A 40 -4.108 0.142 -7.269 1.00 0.00 N ATOM 537 CA LYS A 40 -4.963 0.695 -8.312 1.00 0.00 C ATOM 538 C LYS A 40 -4.194 1.691 -9.175 1.00 0.00 C ATOM 539 O LYS A 40 -4.060 1.506 -10.385 1.00 0.00 O ATOM 540 CB LYS A 40 -6.184 1.379 -7.691 1.00 0.00 C ATOM 541 CG LYS A 40 -7.358 1.510 -8.645 1.00 0.00 C ATOM 542 CD LYS A 40 -8.218 2.717 -8.307 1.00 0.00 C ATOM 543 CE LYS A 40 -9.245 2.387 -7.235 1.00 0.00 C ATOM 544 NZ LYS A 40 -9.965 3.602 -6.763 1.00 0.00 N ATOM 0 H LYS A 40 -4.036 0.721 -6.432 1.00 0.00 H new ATOM 0 HA LYS A 40 -5.297 -0.126 -8.946 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.500 0.813 -6.815 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.897 2.371 -7.343 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.990 1.599 -9.667 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.965 0.606 -8.603 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -7.582 3.533 -7.964 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -8.727 3.065 -9.206 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -9.964 1.669 -7.630 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -8.748 1.909 -6.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -10.530 3.366 -5.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -9.276 4.342 -6.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -10.593 3.948 -7.516 1.00 0.00 H new ATOM 558 N CYS A 41 -3.690 2.747 -8.545 1.00 0.00 N ATOM 559 CA CYS A 41 -2.934 3.772 -9.254 1.00 0.00 C ATOM 560 C CYS A 41 -1.435 3.495 -9.174 1.00 0.00 C ATOM 561 O CYS A 41 -0.647 4.068 -9.925 1.00 0.00 O ATOM 562 CB CYS A 41 -3.240 5.154 -8.675 1.00 0.00 C ATOM 563 SG CYS A 41 -2.652 5.392 -6.967 1.00 0.00 S ATOM 0 H CYS A 41 -3.792 2.915 -7.544 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.235 3.750 -10.302 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.786 5.912 -9.313 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -4.317 5.317 -8.703 1.00 0.00 H new ATOM 0 HG CYS A 41 -3.036 4.390 -6.232 1.00 0.00 H new ATOM 568 N SER A 42 -1.050 2.613 -8.257 1.00 0.00 N ATOM 569 CA SER A 42 0.353 2.262 -8.076 1.00 0.00 C ATOM 570 C SER A 42 1.179 3.494 -7.717 1.00 0.00 C ATOM 571 O SER A 42 2.166 3.809 -8.383 1.00 0.00 O ATOM 572 CB SER A 42 0.908 1.614 -9.346 1.00 0.00 C ATOM 573 OG SER A 42 2.213 1.106 -9.131 1.00 0.00 O ATOM 0 H SER A 42 -1.690 2.129 -7.628 1.00 0.00 H new ATOM 0 HA SER A 42 0.420 1.549 -7.255 1.00 0.00 H new ATOM 0 HB2 SER A 42 0.248 0.807 -9.664 1.00 0.00 H new ATOM 0 HB3 SER A 42 0.928 2.347 -10.153 1.00 0.00 H new ATOM 0 HG SER A 42 2.806 1.835 -8.851 1.00 0.00 H new ATOM 579 N LEU A 43 0.768 4.188 -6.662 1.00 0.00 N ATOM 580 CA LEU A 43 1.468 5.386 -6.213 1.00 0.00 C ATOM 581 C LEU A 43 2.304 5.095 -4.971 1.00 0.00 C ATOM 582 O LEU A 43 1.971 4.214 -4.178 1.00 0.00 O ATOM 583 CB LEU A 43 0.468 6.505 -5.918 1.00 0.00 C ATOM 584 CG LEU A 43 1.035 7.748 -5.232 1.00 0.00 C ATOM 585 CD1 LEU A 43 1.723 8.650 -6.245 1.00 0.00 C ATOM 586 CD2 LEU A 43 -0.067 8.504 -4.503 1.00 0.00 C ATOM 0 H LEU A 43 -0.047 3.941 -6.101 1.00 0.00 H new ATOM 0 HA LEU A 43 2.137 5.707 -7.012 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.008 6.811 -6.858 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.326 6.099 -5.292 1.00 0.00 H new ATOM 0 HG LEU A 43 1.776 7.429 -4.499 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.120 9.530 -5.738 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.539 8.106 -6.721 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.004 8.962 -7.002 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.355 9.386 -4.020 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -0.831 8.811 -5.217 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.515 7.857 -3.749 1.00 0.00 H new ATOM 598 N SER A 44 3.391 5.843 -4.807 1.00 0.00 N ATOM 599 CA SER A 44 4.276 5.665 -3.662 1.00 0.00 C ATOM 600 C SER A 44 3.503 5.795 -2.353 1.00 0.00 C ATOM 601 O SER A 44 2.946 6.851 -2.049 1.00 0.00 O ATOM 602 CB SER A 44 5.410 6.690 -3.702 1.00 0.00 C ATOM 603 OG SER A 44 6.181 6.645 -2.514 1.00 0.00 O ATOM 0 H SER A 44 3.680 6.578 -5.453 1.00 0.00 H new ATOM 0 HA SER A 44 4.701 4.663 -3.715 1.00 0.00 H new ATOM 0 HB2 SER A 44 6.050 6.495 -4.562 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.996 7.690 -3.833 1.00 0.00 H new ATOM 0 HG SER A 44 6.900 7.309 -2.565 1.00 0.00 H new ATOM 609 N LEU A 45 3.474 4.715 -1.580 1.00 0.00 N ATOM 610 CA LEU A 45 2.770 4.706 -0.302 1.00 0.00 C ATOM 611 C LEU A 45 3.746 4.875 0.858 1.00 0.00 C ATOM 612 O LEU A 45 3.400 5.437 1.897 1.00 0.00 O ATOM 613 CB LEU A 45 1.985 3.404 -0.139 1.00 0.00 C ATOM 614 CG LEU A 45 0.784 3.223 -1.068 1.00 0.00 C ATOM 615 CD1 LEU A 45 0.262 1.797 -0.994 1.00 0.00 C ATOM 616 CD2 LEU A 45 -0.316 4.214 -0.716 1.00 0.00 C ATOM 0 H LEU A 45 3.930 3.834 -1.816 1.00 0.00 H new ATOM 0 HA LEU A 45 2.074 5.545 -0.292 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.668 2.569 -0.295 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.635 3.341 0.891 1.00 0.00 H new ATOM 0 HG LEU A 45 1.107 3.417 -2.091 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.593 1.687 -1.662 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.049 1.105 -1.295 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.045 1.575 0.028 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.163 4.071 -1.387 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.637 4.051 0.313 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.063 5.231 -0.821 1.00 0.00 H new ATOM 628 N VAL A 46 4.968 4.385 0.673 1.00 0.00 N ATOM 629 CA VAL A 46 5.995 4.484 1.703 1.00 0.00 C ATOM 630 C VAL A 46 6.001 5.868 2.342 1.00 0.00 C ATOM 631 O VAL A 46 6.397 6.850 1.716 1.00 0.00 O ATOM 632 CB VAL A 46 7.394 4.189 1.130 1.00 0.00 C ATOM 633 CG1 VAL A 46 7.650 5.026 -0.114 1.00 0.00 C ATOM 634 CG2 VAL A 46 8.464 4.441 2.181 1.00 0.00 C ATOM 0 H VAL A 46 5.271 3.916 -0.181 1.00 0.00 H new ATOM 0 HA VAL A 46 5.756 3.738 2.461 1.00 0.00 H new ATOM 0 HB VAL A 46 7.436 3.138 0.846 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.643 4.804 -0.504 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.902 4.791 -0.871 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.589 6.084 0.140 1.00 0.00 H new ATOM 0 HG21 VAL A 46 9.446 4.228 1.759 1.00 0.00 H new ATOM 0 HG22 VAL A 46 8.424 5.483 2.498 1.00 0.00 H new ATOM 0 HG23 VAL A 46 8.290 3.793 3.040 1.00 0.00 H new ATOM 644 N GLY A 47 5.560 5.937 3.594 1.00 0.00 N ATOM 645 CA GLY A 47 5.523 7.206 4.298 1.00 0.00 C ATOM 646 C GLY A 47 4.196 7.920 4.137 1.00 0.00 C ATOM 647 O GLY A 47 4.143 9.150 4.128 1.00 0.00 O ATOM 0 H GLY A 47 5.228 5.138 4.133 1.00 0.00 H new ATOM 0 HA2 GLY A 47 5.714 7.036 5.358 1.00 0.00 H new ATOM 0 HA3 GLY A 47 6.324 7.846 3.928 1.00 0.00 H new ATOM 651 N ARG A 48 3.122 7.148 4.008 1.00 0.00 N ATOM 652 CA ARG A 48 1.789 7.715 3.843 1.00 0.00 C ATOM 653 C ARG A 48 0.750 6.889 4.596 1.00 0.00 C ATOM 654 O ARG A 48 1.074 5.870 5.203 1.00 0.00 O ATOM 655 CB ARG A 48 1.422 7.786 2.360 1.00 0.00 C ATOM 656 CG ARG A 48 2.468 8.484 1.506 1.00 0.00 C ATOM 657 CD ARG A 48 1.866 9.028 0.220 1.00 0.00 C ATOM 658 NE ARG A 48 0.959 10.145 0.470 1.00 0.00 N ATOM 659 CZ ARG A 48 0.485 10.935 -0.487 1.00 0.00 C ATOM 660 NH1 ARG A 48 0.830 10.731 -1.751 1.00 0.00 N ATOM 661 NH2 ARG A 48 -0.336 11.931 -0.181 1.00 0.00 N ATOM 0 H ARG A 48 3.149 6.128 4.015 1.00 0.00 H new ATOM 0 HA ARG A 48 1.796 8.723 4.257 1.00 0.00 H new ATOM 0 HB2 ARG A 48 1.273 6.774 1.982 1.00 0.00 H new ATOM 0 HB3 ARG A 48 0.471 8.309 2.254 1.00 0.00 H new ATOM 0 HG2 ARG A 48 2.916 9.300 2.073 1.00 0.00 H new ATOM 0 HG3 ARG A 48 3.269 7.785 1.266 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.666 9.352 -0.446 1.00 0.00 H new ATOM 0 HD3 ARG A 48 1.327 8.232 -0.293 1.00 0.00 H new ATOM 0 HE ARG A 48 0.674 10.329 1.432 1.00 0.00 H new ATOM 0 HH11 ARG A 48 1.461 9.966 -1.990 1.00 0.00 H new ATOM 0 HH12 ARG A 48 0.465 11.339 -2.484 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -0.604 12.091 0.790 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -0.699 12.537 -0.917 1.00 0.00 H new ATOM 675 N GLY A 49 -0.501 7.338 4.551 1.00 0.00 N ATOM 676 CA GLY A 49 -1.568 6.629 5.233 1.00 0.00 C ATOM 677 C GLY A 49 -2.242 5.602 4.346 1.00 0.00 C ATOM 678 O GLY A 49 -3.447 5.675 4.104 1.00 0.00 O ATOM 0 H GLY A 49 -0.794 8.180 4.055 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -1.164 6.133 6.115 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.311 7.346 5.582 1.00 0.00 H new ATOM 682 N PHE A 50 -1.463 4.643 3.856 1.00 0.00 N ATOM 683 CA PHE A 50 -1.992 3.598 2.987 1.00 0.00 C ATOM 684 C PHE A 50 -3.046 2.768 3.714 1.00 0.00 C ATOM 685 O PHE A 50 -3.001 2.618 4.936 1.00 0.00 O ATOM 686 CB PHE A 50 -0.860 2.691 2.499 1.00 0.00 C ATOM 687 CG PHE A 50 -0.231 1.876 3.592 1.00 0.00 C ATOM 688 CD1 PHE A 50 0.779 2.408 4.377 1.00 0.00 C ATOM 689 CD2 PHE A 50 -0.648 0.577 3.833 1.00 0.00 C ATOM 690 CE1 PHE A 50 1.360 1.661 5.385 1.00 0.00 C ATOM 691 CE2 PHE A 50 -0.071 -0.175 4.839 1.00 0.00 C ATOM 692 CZ PHE A 50 0.935 0.367 5.615 1.00 0.00 C ATOM 0 H PHE A 50 -0.464 4.568 4.046 1.00 0.00 H new ATOM 0 HA PHE A 50 -2.461 4.077 2.128 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -1.248 2.019 1.733 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -0.093 3.304 2.026 1.00 0.00 H new ATOM 0 HD1 PHE A 50 1.117 3.418 4.199 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.433 0.147 3.228 1.00 0.00 H new ATOM 0 HE1 PHE A 50 2.145 2.088 5.991 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -0.407 -1.186 5.018 1.00 0.00 H new ATOM 0 HZ PHE A 50 1.388 -0.220 6.400 1.00 0.00 H new ATOM 702 N LEU A 51 -3.995 2.232 2.954 1.00 0.00 N ATOM 703 CA LEU A 51 -5.062 1.417 3.525 1.00 0.00 C ATOM 704 C LEU A 51 -4.759 -0.069 3.361 1.00 0.00 C ATOM 705 O LEU A 51 -3.686 -0.448 2.889 1.00 0.00 O ATOM 706 CB LEU A 51 -6.398 1.753 2.859 1.00 0.00 C ATOM 707 CG LEU A 51 -6.729 3.240 2.733 1.00 0.00 C ATOM 708 CD1 LEU A 51 -6.032 3.841 1.522 1.00 0.00 C ATOM 709 CD2 LEU A 51 -8.234 3.445 2.639 1.00 0.00 C ATOM 0 H LEU A 51 -4.047 2.347 1.942 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.127 1.640 4.590 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.405 1.314 1.861 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -7.195 1.270 3.425 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.367 3.750 3.626 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -6.279 4.900 1.448 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -4.953 3.727 1.629 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -6.363 3.327 0.619 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.451 4.509 2.550 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.619 2.922 1.764 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.712 3.051 3.536 1.00 0.00 H new ATOM 721 N THR A 52 -5.712 -0.909 3.753 1.00 0.00 N ATOM 722 CA THR A 52 -5.549 -2.353 3.649 1.00 0.00 C ATOM 723 C THR A 52 -6.781 -3.004 3.031 1.00 0.00 C ATOM 724 O THR A 52 -7.783 -3.225 3.710 1.00 0.00 O ATOM 725 CB THR A 52 -5.283 -2.989 5.027 1.00 0.00 C ATOM 726 OG1 THR A 52 -6.237 -2.508 5.980 1.00 0.00 O ATOM 727 CG2 THR A 52 -3.875 -2.673 5.506 1.00 0.00 C ATOM 0 H THR A 52 -6.606 -0.613 4.146 1.00 0.00 H new ATOM 0 HA THR A 52 -4.688 -2.527 3.004 1.00 0.00 H new ATOM 0 HB THR A 52 -5.381 -4.070 4.929 1.00 0.00 H new ATOM 0 HG1 THR A 52 -7.135 -2.541 5.589 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.711 -3.132 6.481 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.151 -3.067 4.792 1.00 0.00 H new ATOM 0 HG23 THR A 52 -3.753 -1.593 5.589 1.00 0.00 H new ATOM 735 N GLU A 53 -6.699 -3.307 1.739 1.00 0.00 N ATOM 736 CA GLU A 53 -7.810 -3.932 1.030 1.00 0.00 C ATOM 737 C GLU A 53 -7.881 -5.425 1.340 1.00 0.00 C ATOM 738 O GLU A 53 -6.968 -5.989 1.943 1.00 0.00 O ATOM 739 CB GLU A 53 -7.666 -3.719 -0.478 1.00 0.00 C ATOM 740 CG GLU A 53 -8.991 -3.712 -1.221 1.00 0.00 C ATOM 741 CD GLU A 53 -10.009 -2.783 -0.590 1.00 0.00 C ATOM 742 OE1 GLU A 53 -9.623 -1.668 -0.181 1.00 0.00 O ATOM 743 OE2 GLU A 53 -11.193 -3.171 -0.505 1.00 0.00 O ATOM 0 H GLU A 53 -5.876 -3.130 1.163 1.00 0.00 H new ATOM 0 HA GLU A 53 -8.734 -3.463 1.369 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.155 -2.773 -0.656 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -7.033 -4.506 -0.889 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -8.822 -3.411 -2.255 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -9.395 -4.724 -1.246 1.00 0.00 H new ATOM 750 N ARG A 54 -8.973 -6.058 0.923 1.00 0.00 N ATOM 751 CA ARG A 54 -9.166 -7.484 1.156 1.00 0.00 C ATOM 752 C ARG A 54 -7.833 -8.226 1.115 1.00 0.00 C ATOM 753 O ARG A 54 -7.325 -8.667 2.146 1.00 0.00 O ATOM 754 CB ARG A 54 -10.120 -8.069 0.114 1.00 0.00 C ATOM 755 CG ARG A 54 -11.494 -7.419 0.113 1.00 0.00 C ATOM 756 CD ARG A 54 -12.568 -8.388 -0.357 1.00 0.00 C ATOM 757 NE ARG A 54 -12.754 -9.495 0.578 1.00 0.00 N ATOM 758 CZ ARG A 54 -13.539 -10.538 0.335 1.00 0.00 C ATOM 759 NH1 ARG A 54 -14.208 -10.616 -0.807 1.00 0.00 N ATOM 760 NH2 ARG A 54 -13.656 -11.506 1.235 1.00 0.00 N ATOM 0 H ARG A 54 -9.738 -5.605 0.422 1.00 0.00 H new ATOM 0 HA ARG A 54 -9.602 -7.609 2.147 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -9.675 -7.960 -0.875 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -10.233 -9.138 0.297 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -11.733 -7.069 1.117 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -11.483 -6.543 -0.536 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -13.510 -7.854 -0.478 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -12.297 -8.782 -1.336 1.00 0.00 H new ATOM 0 HE ARG A 54 -12.253 -9.465 1.466 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -14.120 -9.874 -1.501 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -14.810 -11.418 -0.991 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -13.143 -11.449 2.115 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -14.259 -12.307 1.047 1.00 0.00 H new ATOM 774 N ASP A 55 -7.274 -8.361 -0.082 1.00 0.00 N ATOM 775 CA ASP A 55 -6.001 -9.050 -0.258 1.00 0.00 C ATOM 776 C ASP A 55 -4.999 -8.162 -0.990 1.00 0.00 C ATOM 777 O ASP A 55 -4.122 -8.653 -1.701 1.00 0.00 O ATOM 778 CB ASP A 55 -6.204 -10.354 -1.030 1.00 0.00 C ATOM 779 CG ASP A 55 -6.813 -11.446 -0.172 1.00 0.00 C ATOM 780 OD1 ASP A 55 -8.052 -11.456 -0.017 1.00 0.00 O ATOM 781 OD2 ASP A 55 -6.051 -12.289 0.345 1.00 0.00 O ATOM 0 H ASP A 55 -7.682 -8.002 -0.945 1.00 0.00 H new ATOM 0 HA ASP A 55 -5.602 -9.280 0.730 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -6.849 -10.168 -1.888 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -5.245 -10.695 -1.420 1.00 0.00 H new ATOM 786 N ASP A 56 -5.137 -6.853 -0.812 1.00 0.00 N ATOM 787 CA ASP A 56 -4.245 -5.895 -1.456 1.00 0.00 C ATOM 788 C ASP A 56 -4.248 -4.564 -0.712 1.00 0.00 C ATOM 789 O ASP A 56 -5.088 -4.330 0.158 1.00 0.00 O ATOM 790 CB ASP A 56 -4.658 -5.681 -2.913 1.00 0.00 C ATOM 791 CG ASP A 56 -4.340 -6.878 -3.787 1.00 0.00 C ATOM 792 OD1 ASP A 56 -3.160 -7.041 -4.165 1.00 0.00 O ATOM 793 OD2 ASP A 56 -5.270 -7.653 -4.093 1.00 0.00 O ATOM 0 H ASP A 56 -5.858 -6.431 -0.227 1.00 0.00 H new ATOM 0 HA ASP A 56 -3.234 -6.302 -1.429 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -5.728 -5.476 -2.958 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -4.148 -4.802 -3.307 1.00 0.00 H new ATOM 798 N ILE A 57 -3.304 -3.695 -1.059 1.00 0.00 N ATOM 799 CA ILE A 57 -3.199 -2.388 -0.424 1.00 0.00 C ATOM 800 C ILE A 57 -3.553 -1.272 -1.401 1.00 0.00 C ATOM 801 O ILE A 57 -3.460 -1.444 -2.617 1.00 0.00 O ATOM 802 CB ILE A 57 -1.782 -2.142 0.127 1.00 0.00 C ATOM 803 CG1 ILE A 57 -0.745 -2.292 -0.988 1.00 0.00 C ATOM 804 CG2 ILE A 57 -1.484 -3.102 1.269 1.00 0.00 C ATOM 805 CD1 ILE A 57 0.578 -1.627 -0.676 1.00 0.00 C ATOM 0 H ILE A 57 -2.601 -3.873 -1.776 1.00 0.00 H new ATOM 0 HA ILE A 57 -3.908 -2.382 0.404 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.729 -1.124 0.512 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.574 -3.352 -1.174 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -1.148 -1.867 -1.908 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -0.479 -2.916 1.648 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.208 -2.950 2.070 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.551 -4.128 0.908 1.00 0.00 H new ATOM 0 HD11 ILE A 57 1.264 -1.774 -1.510 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.421 -0.560 -0.519 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.003 -2.068 0.226 1.00 0.00 H new ATOM 817 N LEU A 58 -3.958 -0.127 -0.862 1.00 0.00 N ATOM 818 CA LEU A 58 -4.325 1.019 -1.686 1.00 0.00 C ATOM 819 C LEU A 58 -4.002 2.328 -0.972 1.00 0.00 C ATOM 820 O LEU A 58 -3.682 2.337 0.217 1.00 0.00 O ATOM 821 CB LEU A 58 -5.814 0.968 -2.033 1.00 0.00 C ATOM 822 CG LEU A 58 -6.322 -0.351 -2.615 1.00 0.00 C ATOM 823 CD1 LEU A 58 -7.788 -0.559 -2.269 1.00 0.00 C ATOM 824 CD2 LEU A 58 -6.119 -0.382 -4.123 1.00 0.00 C ATOM 0 H LEU A 58 -4.040 0.032 0.142 1.00 0.00 H new ATOM 0 HA LEU A 58 -3.743 0.975 -2.606 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -6.385 1.188 -1.131 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -6.028 1.763 -2.747 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.747 -1.165 -2.174 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -8.131 -1.503 -2.692 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -7.906 -0.582 -1.186 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.379 0.259 -2.681 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.486 -1.328 -4.520 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -6.667 0.441 -4.581 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -5.058 -0.281 -4.349 1.00 0.00 H new ATOM 836 N CYS A 59 -4.091 3.433 -1.705 1.00 0.00 N ATOM 837 CA CYS A 59 -3.811 4.749 -1.143 1.00 0.00 C ATOM 838 C CYS A 59 -5.105 5.474 -0.785 1.00 0.00 C ATOM 839 O CYS A 59 -6.180 5.168 -1.299 1.00 0.00 O ATOM 840 CB CYS A 59 -3.000 5.587 -2.133 1.00 0.00 C ATOM 841 SG CYS A 59 -3.927 6.082 -3.622 1.00 0.00 S ATOM 0 H CYS A 59 -4.355 3.443 -2.690 1.00 0.00 H new ATOM 0 HA CYS A 59 -3.229 4.612 -0.232 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -2.642 6.483 -1.626 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.120 5.020 -2.437 1.00 0.00 H new ATOM 0 HG CYS A 59 -3.265 5.727 -4.683 1.00 0.00 H new ATOM 846 N PRO A 60 -4.999 6.460 0.119 1.00 0.00 N ATOM 847 CA PRO A 60 -6.150 7.250 0.566 1.00 0.00 C ATOM 848 C PRO A 60 -6.996 7.753 -0.600 1.00 0.00 C ATOM 849 O PRO A 60 -8.225 7.758 -0.530 1.00 0.00 O ATOM 850 CB PRO A 60 -5.508 8.426 1.306 1.00 0.00 C ATOM 851 CG PRO A 60 -4.191 7.906 1.770 1.00 0.00 C ATOM 852 CD PRO A 60 -3.749 6.879 0.773 1.00 0.00 C ATOM 0 HA PRO A 60 -6.833 6.663 1.181 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -5.385 9.287 0.650 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -6.124 8.750 2.145 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -3.462 8.713 1.842 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -4.278 7.466 2.764 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -3.043 7.297 0.055 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -3.251 6.040 1.258 1.00 0.00 H new ATOM 860 N ASP A 61 -6.330 8.175 -1.669 1.00 0.00 N ATOM 861 CA ASP A 61 -7.021 8.678 -2.850 1.00 0.00 C ATOM 862 C ASP A 61 -7.934 7.609 -3.443 1.00 0.00 C ATOM 863 O ASP A 61 -9.055 7.898 -3.863 1.00 0.00 O ATOM 864 CB ASP A 61 -6.010 9.142 -3.900 1.00 0.00 C ATOM 865 CG ASP A 61 -6.607 9.203 -5.292 1.00 0.00 C ATOM 866 OD1 ASP A 61 -7.681 9.820 -5.451 1.00 0.00 O ATOM 867 OD2 ASP A 61 -5.999 8.634 -6.223 1.00 0.00 O ATOM 0 H ASP A 61 -5.313 8.179 -1.742 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.634 9.527 -2.547 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -5.633 10.127 -3.626 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -5.157 8.464 -3.903 1.00 0.00 H new ATOM 872 N CYS A 62 -7.446 6.373 -3.475 1.00 0.00 N ATOM 873 CA CYS A 62 -8.215 5.261 -4.017 1.00 0.00 C ATOM 874 C CYS A 62 -9.165 4.693 -2.967 1.00 0.00 C ATOM 875 O CYS A 62 -10.379 4.662 -3.164 1.00 0.00 O ATOM 876 CB CYS A 62 -7.277 4.161 -4.520 1.00 0.00 C ATOM 877 SG CYS A 62 -6.299 4.630 -5.983 1.00 0.00 S ATOM 0 H CYS A 62 -6.520 6.117 -3.131 1.00 0.00 H new ATOM 0 HA CYS A 62 -8.807 5.635 -4.853 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.597 3.882 -3.715 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.867 3.276 -4.759 1.00 0.00 H new ATOM 0 HG CYS A 62 -5.223 5.254 -5.604 1.00 0.00 H new ATOM 882 N GLY A 63 -8.603 4.245 -1.848 1.00 0.00 N ATOM 883 CA GLY A 63 -9.413 3.685 -0.783 1.00 0.00 C ATOM 884 C GLY A 63 -10.627 4.537 -0.469 1.00 0.00 C ATOM 885 O GLY A 63 -11.691 4.016 -0.134 1.00 0.00 O ATOM 0 H GLY A 63 -7.600 4.260 -1.661 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -9.739 2.684 -1.066 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -8.805 3.580 0.115 1.00 0.00 H new