USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=11 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= -0.233 USER MOD Set 1.2: A 41 CYS SG : rot -54:sc= -0.824 USER MOD Set 1.3: A 59 CYS SG : rot -128:sc= -0.31 USER MOD Set 1.4: A 62 CYS SG : rot 85:sc= -1.31 USER MOD Set 2.1: A 32 HIS : no HD1:sc= -0.0212 X(o=-0.54,f=-0.61) USER MOD Set 2.2: A 35 CYS SG : rot 129:sc= -0.521 USER MOD Single : A 25 SER OG : rot 36:sc= 0.129 USER MOD Single : A 30 GLN : amide:sc=-0.00163 K(o=-0.0016,f=-1.1) USER MOD Single : A 33 ASN :FLIP amide:sc= 0 F(o=-0.55,f=0) USER MOD Single : A 37 ASN : amide:sc= -2.54! C(o=-2.5!,f=-6.5!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 159:sc= -0.642 (180deg=-1.61!) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc=-0.00164 USER MOD Single : A 52 THR OG1 : rot 48:sc= 0.265 USER MOD ----------------------------------------------------------------- ATOM 272 N ILE A 24 9.152 -1.305 4.310 1.00 0.00 N ATOM 273 CA ILE A 24 7.840 -1.173 4.932 1.00 0.00 C ATOM 274 C ILE A 24 7.432 -2.465 5.632 1.00 0.00 C ATOM 275 O ILE A 24 7.454 -3.541 5.034 1.00 0.00 O ATOM 276 CB ILE A 24 6.762 -0.800 3.898 1.00 0.00 C ATOM 277 CG1 ILE A 24 7.256 0.337 3.002 1.00 0.00 C ATOM 278 CG2 ILE A 24 5.470 -0.406 4.599 1.00 0.00 C ATOM 279 CD1 ILE A 24 7.338 1.672 3.708 1.00 0.00 C ATOM 0 HA ILE A 24 7.918 -0.373 5.668 1.00 0.00 H new ATOM 0 HB ILE A 24 6.563 -1.670 3.272 1.00 0.00 H new ATOM 0 HG12 ILE A 24 8.241 0.080 2.613 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.589 0.429 2.145 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.717 -0.145 3.855 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.112 -1.242 5.199 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.654 0.452 5.246 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.696 2.431 3.012 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.350 1.952 4.073 1.00 0.00 H new ATOM 0 HD13 ILE A 24 8.028 1.597 4.549 1.00 0.00 H new ATOM 291 N SER A 25 7.057 -2.351 6.902 1.00 0.00 N ATOM 292 CA SER A 25 6.645 -3.510 7.685 1.00 0.00 C ATOM 293 C SER A 25 5.224 -3.333 8.211 1.00 0.00 C ATOM 294 O SER A 25 4.926 -2.368 8.914 1.00 0.00 O ATOM 295 CB SER A 25 7.609 -3.732 8.852 1.00 0.00 C ATOM 296 OG SER A 25 7.820 -2.532 9.575 1.00 0.00 O ATOM 0 H SER A 25 7.030 -1.467 7.411 1.00 0.00 H new ATOM 0 HA SER A 25 6.666 -4.384 7.034 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.208 -4.496 9.518 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.561 -4.105 8.475 1.00 0.00 H new ATOM 0 HG SER A 25 6.987 -2.017 9.605 1.00 0.00 H new ATOM 302 N PHE A 26 4.350 -4.272 7.864 1.00 0.00 N ATOM 303 CA PHE A 26 2.959 -4.221 8.299 1.00 0.00 C ATOM 304 C PHE A 26 2.658 -5.343 9.289 1.00 0.00 C ATOM 305 O PHE A 26 3.482 -6.230 9.506 1.00 0.00 O ATOM 306 CB PHE A 26 2.022 -4.323 7.094 1.00 0.00 C ATOM 307 CG PHE A 26 0.578 -4.091 7.437 1.00 0.00 C ATOM 308 CD1 PHE A 26 0.175 -2.906 8.033 1.00 0.00 C ATOM 309 CD2 PHE A 26 -0.377 -5.057 7.164 1.00 0.00 C ATOM 310 CE1 PHE A 26 -1.153 -2.689 8.349 1.00 0.00 C ATOM 311 CE2 PHE A 26 -1.706 -4.846 7.478 1.00 0.00 C ATOM 312 CZ PHE A 26 -2.094 -3.661 8.072 1.00 0.00 C ATOM 0 H PHE A 26 4.581 -5.078 7.283 1.00 0.00 H new ATOM 0 HA PHE A 26 2.794 -3.266 8.798 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.330 -3.597 6.342 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.127 -5.311 6.645 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.907 -2.143 8.253 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.079 -5.986 6.700 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.454 -1.761 8.812 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.441 -5.607 7.259 1.00 0.00 H new ATOM 0 HZ PHE A 26 -3.132 -3.495 8.320 1.00 0.00 H new ATOM 322 N GLU A 27 1.470 -5.294 9.885 1.00 0.00 N ATOM 323 CA GLU A 27 1.060 -6.305 10.852 1.00 0.00 C ATOM 324 C GLU A 27 1.645 -7.669 10.495 1.00 0.00 C ATOM 325 O GLU A 27 2.249 -8.335 11.335 1.00 0.00 O ATOM 326 CB GLU A 27 -0.466 -6.393 10.916 1.00 0.00 C ATOM 327 CG GLU A 27 -1.128 -5.122 11.421 1.00 0.00 C ATOM 328 CD GLU A 27 -1.256 -5.092 12.932 1.00 0.00 C ATOM 329 OE1 GLU A 27 -0.248 -4.796 13.607 1.00 0.00 O ATOM 330 OE2 GLU A 27 -2.365 -5.363 13.438 1.00 0.00 O ATOM 0 H GLU A 27 0.776 -4.566 9.715 1.00 0.00 H new ATOM 0 HA GLU A 27 1.441 -6.010 11.830 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.850 -6.623 9.922 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.747 -7.222 11.566 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.548 -4.259 11.092 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.118 -5.030 10.974 1.00 0.00 H new ATOM 337 N GLU A 28 1.458 -8.077 9.244 1.00 0.00 N ATOM 338 CA GLU A 28 1.965 -9.361 8.776 1.00 0.00 C ATOM 339 C GLU A 28 2.683 -9.208 7.438 1.00 0.00 C ATOM 340 O GLU A 28 3.737 -9.805 7.215 1.00 0.00 O ATOM 341 CB GLU A 28 0.821 -10.368 8.641 1.00 0.00 C ATOM 342 CG GLU A 28 0.099 -10.648 9.948 1.00 0.00 C ATOM 343 CD GLU A 28 -0.747 -11.905 9.890 1.00 0.00 C ATOM 344 OE1 GLU A 28 -1.678 -11.955 9.060 1.00 0.00 O ATOM 345 OE2 GLU A 28 -0.477 -12.838 10.674 1.00 0.00 O ATOM 0 H GLU A 28 0.959 -7.537 8.537 1.00 0.00 H new ATOM 0 HA GLU A 28 2.679 -9.730 9.512 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.103 -9.993 7.912 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.217 -11.304 8.247 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.831 -10.744 10.750 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.536 -9.798 10.197 1.00 0.00 H new ATOM 352 N ARG A 29 2.105 -8.405 6.551 1.00 0.00 N ATOM 353 CA ARG A 29 2.688 -8.174 5.235 1.00 0.00 C ATOM 354 C ARG A 29 3.835 -7.172 5.316 1.00 0.00 C ATOM 355 O ARG A 29 4.032 -6.522 6.343 1.00 0.00 O ATOM 356 CB ARG A 29 1.621 -7.666 4.263 1.00 0.00 C ATOM 357 CG ARG A 29 0.747 -8.768 3.687 1.00 0.00 C ATOM 358 CD ARG A 29 -0.029 -8.286 2.472 1.00 0.00 C ATOM 359 NE ARG A 29 -1.145 -7.421 2.843 1.00 0.00 N ATOM 360 CZ ARG A 29 -2.184 -7.180 2.050 1.00 0.00 C ATOM 361 NH1 ARG A 29 -2.248 -7.737 0.849 1.00 0.00 N ATOM 362 NH2 ARG A 29 -3.161 -6.381 2.459 1.00 0.00 N ATOM 0 H ARG A 29 1.233 -7.903 6.720 1.00 0.00 H new ATOM 0 HA ARG A 29 3.082 -9.122 4.869 1.00 0.00 H new ATOM 0 HB2 ARG A 29 0.988 -6.943 4.777 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.109 -7.136 3.445 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.369 -9.619 3.409 1.00 0.00 H new ATOM 0 HG3 ARG A 29 0.051 -9.118 4.449 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.642 -7.746 1.804 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -0.406 -9.146 1.918 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.126 -6.977 3.761 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.499 -8.352 0.532 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.046 -7.551 0.242 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -3.115 -5.951 3.383 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -3.958 -6.197 1.850 1.00 0.00 H new ATOM 376 N GLN A 30 4.590 -7.054 4.229 1.00 0.00 N ATOM 377 CA GLN A 30 5.719 -6.133 4.178 1.00 0.00 C ATOM 378 C GLN A 30 6.002 -5.697 2.745 1.00 0.00 C ATOM 379 O GLN A 30 5.439 -6.244 1.796 1.00 0.00 O ATOM 380 CB GLN A 30 6.964 -6.785 4.781 1.00 0.00 C ATOM 381 CG GLN A 30 6.792 -7.198 6.234 1.00 0.00 C ATOM 382 CD GLN A 30 8.109 -7.532 6.906 1.00 0.00 C ATOM 383 OE1 GLN A 30 9.166 -7.503 6.275 1.00 0.00 O ATOM 384 NE2 GLN A 30 8.053 -7.851 8.194 1.00 0.00 N ATOM 0 H GLN A 30 4.440 -7.585 3.371 1.00 0.00 H new ATOM 0 HA GLN A 30 5.461 -5.250 4.762 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.226 -7.663 4.191 1.00 0.00 H new ATOM 0 HB3 GLN A 30 7.800 -6.090 4.706 1.00 0.00 H new ATOM 0 HG2 GLN A 30 6.303 -6.392 6.781 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.132 -8.064 6.286 1.00 0.00 H new ATOM 0 HE21 GLN A 30 7.155 -7.862 8.678 1.00 0.00 H new ATOM 0 HE22 GLN A 30 8.908 -8.084 8.699 1.00 0.00 H new ATOM 393 N TRP A 31 6.877 -4.709 2.594 1.00 0.00 N ATOM 394 CA TRP A 31 7.234 -4.199 1.275 1.00 0.00 C ATOM 395 C TRP A 31 8.544 -3.421 1.329 1.00 0.00 C ATOM 396 O TRP A 31 9.202 -3.365 2.368 1.00 0.00 O ATOM 397 CB TRP A 31 6.118 -3.306 0.731 1.00 0.00 C ATOM 398 CG TRP A 31 4.844 -4.047 0.458 1.00 0.00 C ATOM 399 CD1 TRP A 31 4.472 -4.633 -0.718 1.00 0.00 C ATOM 400 CD2 TRP A 31 3.773 -4.278 1.380 1.00 0.00 C ATOM 401 NE1 TRP A 31 3.235 -5.216 -0.583 1.00 0.00 N ATOM 402 CE2 TRP A 31 2.785 -5.013 0.695 1.00 0.00 C ATOM 403 CE3 TRP A 31 3.553 -3.939 2.718 1.00 0.00 C ATOM 404 CZ2 TRP A 31 1.598 -5.411 1.304 1.00 0.00 C ATOM 405 CZ3 TRP A 31 2.374 -4.335 3.320 1.00 0.00 C ATOM 406 CH2 TRP A 31 1.409 -5.065 2.614 1.00 0.00 C ATOM 0 H TRP A 31 7.352 -4.245 3.368 1.00 0.00 H new ATOM 0 HA TRP A 31 7.366 -5.050 0.607 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.920 -2.508 1.447 1.00 0.00 H new ATOM 0 HB3 TRP A 31 6.458 -2.831 -0.189 1.00 0.00 H new ATOM 0 HD1 TRP A 31 5.063 -4.638 -1.622 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.733 -5.718 -1.315 1.00 0.00 H new ATOM 0 HE3 TRP A 31 4.291 -3.378 3.271 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.853 -5.973 0.761 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 2.193 -4.077 4.353 1.00 0.00 H new ATOM 0 HH2 TRP A 31 0.498 -5.360 3.114 1.00 0.00 H new ATOM 417 N HIS A 32 8.918 -2.821 0.203 1.00 0.00 N ATOM 418 CA HIS A 32 10.150 -2.045 0.123 1.00 0.00 C ATOM 419 C HIS A 32 9.846 -0.558 -0.041 1.00 0.00 C ATOM 420 O HIS A 32 8.789 -0.183 -0.547 1.00 0.00 O ATOM 421 CB HIS A 32 11.011 -2.533 -1.042 1.00 0.00 C ATOM 422 CG HIS A 32 11.820 -3.751 -0.720 1.00 0.00 C ATOM 423 ND1 HIS A 32 11.968 -4.808 -1.593 1.00 0.00 N ATOM 424 CD2 HIS A 32 12.527 -4.077 0.387 1.00 0.00 C ATOM 425 CE1 HIS A 32 12.731 -5.732 -1.037 1.00 0.00 C ATOM 426 NE2 HIS A 32 13.084 -5.313 0.165 1.00 0.00 N ATOM 0 H HIS A 32 8.385 -2.858 -0.666 1.00 0.00 H new ATOM 0 HA HIS A 32 10.699 -2.185 1.054 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.366 -2.750 -1.894 1.00 0.00 H new ATOM 0 HB3 HIS A 32 11.683 -1.731 -1.347 1.00 0.00 H new ATOM 0 HD2 HIS A 32 12.633 -3.477 1.279 1.00 0.00 H new ATOM 0 HE1 HIS A 32 13.017 -6.670 -1.488 1.00 0.00 H new ATOM 0 HE2 HIS A 32 13.674 -5.824 0.821 1.00 0.00 H new ATOM 434 N ASN A 33 10.780 0.283 0.392 1.00 0.00 N ATOM 435 CA ASN A 33 10.611 1.728 0.294 1.00 0.00 C ATOM 436 C ASN A 33 10.175 2.131 -1.112 1.00 0.00 C ATOM 437 O ASN A 33 9.649 3.224 -1.320 1.00 0.00 O ATOM 438 CB ASN A 33 11.914 2.441 0.660 1.00 0.00 C ATOM 439 CG ASN A 33 12.269 2.280 2.126 1.00 0.00 C ATOM 440 OD1 ASN A 33 11.569 3.010 2.987 1.00 0.00 O flip ATOM 441 ND2 ASN A 33 13.161 1.509 2.479 1.00 0.00 N flip ATOM 0 H ASN A 33 11.661 -0.011 0.814 1.00 0.00 H new ATOM 0 HA ASN A 33 9.832 2.026 0.996 1.00 0.00 H new ATOM 0 HB2 ASN A 33 12.725 2.047 0.047 1.00 0.00 H new ATOM 0 HB3 ASN A 33 11.823 3.502 0.425 1.00 0.00 H new ATOM 0 HD21 ASN A 33 13.673 0.968 1.782 1.00 0.00 H new ATOM 0 HD22 ASN A 33 13.388 1.411 3.468 1.00 0.00 H new ATOM 448 N ASP A 34 10.398 1.240 -2.072 1.00 0.00 N ATOM 449 CA ASP A 34 10.028 1.502 -3.458 1.00 0.00 C ATOM 450 C ASP A 34 8.845 0.633 -3.878 1.00 0.00 C ATOM 451 O ASP A 34 7.838 1.136 -4.377 1.00 0.00 O ATOM 452 CB ASP A 34 11.218 1.246 -4.384 1.00 0.00 C ATOM 453 CG ASP A 34 11.025 1.858 -5.757 1.00 0.00 C ATOM 454 OD1 ASP A 34 10.278 2.853 -5.864 1.00 0.00 O ATOM 455 OD2 ASP A 34 11.622 1.342 -6.725 1.00 0.00 O ATOM 0 H ASP A 34 10.833 0.331 -1.916 1.00 0.00 H new ATOM 0 HA ASP A 34 9.734 2.549 -3.538 1.00 0.00 H new ATOM 0 HB2 ASP A 34 12.121 1.654 -3.931 1.00 0.00 H new ATOM 0 HB3 ASP A 34 11.370 0.172 -4.486 1.00 0.00 H new ATOM 460 N CYS A 35 8.975 -0.673 -3.672 1.00 0.00 N ATOM 461 CA CYS A 35 7.920 -1.613 -4.029 1.00 0.00 C ATOM 462 C CYS A 35 6.581 -1.176 -3.441 1.00 0.00 C ATOM 463 O CYS A 35 5.541 -1.277 -4.094 1.00 0.00 O ATOM 464 CB CYS A 35 8.271 -3.018 -3.538 1.00 0.00 C ATOM 465 SG CYS A 35 9.733 -3.745 -4.346 1.00 0.00 S ATOM 0 H CYS A 35 9.802 -1.105 -3.259 1.00 0.00 H new ATOM 0 HA CYS A 35 7.833 -1.627 -5.115 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.444 -2.983 -2.462 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.415 -3.673 -3.702 1.00 0.00 H new ATOM 0 HG CYS A 35 10.556 -4.183 -3.440 1.00 0.00 H new ATOM 470 N PHE A 36 6.614 -0.691 -2.205 1.00 0.00 N ATOM 471 CA PHE A 36 5.404 -0.239 -1.528 1.00 0.00 C ATOM 472 C PHE A 36 4.678 0.816 -2.357 1.00 0.00 C ATOM 473 O PHE A 36 5.062 1.985 -2.367 1.00 0.00 O ATOM 474 CB PHE A 36 5.747 0.327 -0.149 1.00 0.00 C ATOM 475 CG PHE A 36 4.581 0.347 0.798 1.00 0.00 C ATOM 476 CD1 PHE A 36 3.784 -0.775 0.959 1.00 0.00 C ATOM 477 CD2 PHE A 36 4.283 1.486 1.528 1.00 0.00 C ATOM 478 CE1 PHE A 36 2.710 -0.759 1.829 1.00 0.00 C ATOM 479 CE2 PHE A 36 3.211 1.508 2.400 1.00 0.00 C ATOM 480 CZ PHE A 36 2.424 0.383 2.551 1.00 0.00 C ATOM 0 H PHE A 36 7.466 -0.601 -1.651 1.00 0.00 H new ATOM 0 HA PHE A 36 4.744 -1.098 -1.407 1.00 0.00 H new ATOM 0 HB2 PHE A 36 6.550 -0.266 0.289 1.00 0.00 H new ATOM 0 HB3 PHE A 36 6.127 1.342 -0.266 1.00 0.00 H new ATOM 0 HD1 PHE A 36 4.004 -1.672 0.399 1.00 0.00 H new ATOM 0 HD2 PHE A 36 4.896 2.368 1.414 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.095 -1.639 1.944 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.989 2.403 2.962 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.586 0.396 3.233 1.00 0.00 H new ATOM 490 N ASN A 37 3.627 0.394 -3.053 1.00 0.00 N ATOM 491 CA ASN A 37 2.848 1.301 -3.887 1.00 0.00 C ATOM 492 C ASN A 37 1.407 0.817 -4.018 1.00 0.00 C ATOM 493 O ASN A 37 1.140 -0.385 -4.002 1.00 0.00 O ATOM 494 CB ASN A 37 3.484 1.427 -5.273 1.00 0.00 C ATOM 495 CG ASN A 37 4.926 1.889 -5.207 1.00 0.00 C ATOM 496 OD1 ASN A 37 5.236 2.907 -4.588 1.00 0.00 O ATOM 497 ND2 ASN A 37 5.817 1.140 -5.847 1.00 0.00 N ATOM 0 H ASN A 37 3.296 -0.571 -3.056 1.00 0.00 H new ATOM 0 HA ASN A 37 2.842 2.280 -3.408 1.00 0.00 H new ATOM 0 HB2 ASN A 37 3.437 0.463 -5.780 1.00 0.00 H new ATOM 0 HB3 ASN A 37 2.907 2.131 -5.872 1.00 0.00 H new ATOM 0 HD21 ASN A 37 6.803 1.401 -5.838 1.00 0.00 H new ATOM 0 HD22 ASN A 37 5.515 0.304 -6.347 1.00 0.00 H new ATOM 504 N CYS A 38 0.481 1.761 -4.149 1.00 0.00 N ATOM 505 CA CYS A 38 -0.933 1.432 -4.283 1.00 0.00 C ATOM 506 C CYS A 38 -1.130 0.257 -5.236 1.00 0.00 C ATOM 507 O CYS A 38 -0.215 -0.126 -5.965 1.00 0.00 O ATOM 508 CB CYS A 38 -1.715 2.647 -4.786 1.00 0.00 C ATOM 509 SG CYS A 38 -3.523 2.478 -4.646 1.00 0.00 S ATOM 0 H CYS A 38 0.685 2.760 -4.165 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.309 1.147 -3.300 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.399 3.527 -4.225 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.457 2.825 -5.830 1.00 0.00 H new ATOM 0 HG CYS A 38 -4.058 3.653 -4.490 1.00 0.00 H new ATOM 514 N LYS A 39 -2.331 -0.312 -5.224 1.00 0.00 N ATOM 515 CA LYS A 39 -2.651 -1.443 -6.088 1.00 0.00 C ATOM 516 C LYS A 39 -3.578 -1.017 -7.221 1.00 0.00 C ATOM 517 O LYS A 39 -3.919 -1.817 -8.093 1.00 0.00 O ATOM 518 CB LYS A 39 -3.303 -2.563 -5.274 1.00 0.00 C ATOM 519 CG LYS A 39 -3.249 -3.920 -5.955 1.00 0.00 C ATOM 520 CD LYS A 39 -1.883 -4.568 -5.799 1.00 0.00 C ATOM 521 CE LYS A 39 -1.677 -5.685 -6.811 1.00 0.00 C ATOM 522 NZ LYS A 39 -1.122 -5.174 -8.095 1.00 0.00 N ATOM 0 H LYS A 39 -3.099 -0.008 -4.625 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.722 -1.811 -6.523 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -2.808 -2.632 -4.305 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -4.344 -2.303 -5.083 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -4.013 -4.572 -5.531 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.480 -3.806 -7.014 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -1.105 -3.815 -5.924 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -1.781 -4.967 -4.790 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -1.001 -6.432 -6.395 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -2.627 -6.185 -6.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -0.996 -5.965 -8.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -1.779 -4.480 -8.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -0.203 -4.720 -7.920 1.00 0.00 H new ATOM 536 N LYS A 40 -3.984 0.248 -7.204 1.00 0.00 N ATOM 537 CA LYS A 40 -4.870 0.782 -8.231 1.00 0.00 C ATOM 538 C LYS A 40 -4.155 1.834 -9.073 1.00 0.00 C ATOM 539 O LYS A 40 -4.294 1.865 -10.296 1.00 0.00 O ATOM 540 CB LYS A 40 -6.120 1.390 -7.590 1.00 0.00 C ATOM 541 CG LYS A 40 -7.329 1.405 -8.510 1.00 0.00 C ATOM 542 CD LYS A 40 -8.578 1.868 -7.780 1.00 0.00 C ATOM 543 CE LYS A 40 -9.340 0.695 -7.181 1.00 0.00 C ATOM 544 NZ LYS A 40 -8.679 0.173 -5.953 1.00 0.00 N ATOM 0 H LYS A 40 -3.713 0.923 -6.489 1.00 0.00 H new ATOM 0 HA LYS A 40 -5.166 -0.040 -8.883 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.366 0.828 -6.689 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.898 2.411 -7.278 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -7.135 2.064 -9.356 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.492 0.406 -8.915 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -8.301 2.565 -6.989 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -9.225 2.409 -8.470 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -10.357 1.007 -6.942 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -9.417 -0.103 -7.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -9.370 -0.358 -5.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -7.895 -0.456 -6.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -8.309 0.968 -5.393 1.00 0.00 H new ATOM 558 N CYS A 41 -3.389 2.695 -8.411 1.00 0.00 N ATOM 559 CA CYS A 41 -2.651 3.748 -9.098 1.00 0.00 C ATOM 560 C CYS A 41 -1.147 3.570 -8.910 1.00 0.00 C ATOM 561 O CYS A 41 -0.349 4.353 -9.425 1.00 0.00 O ATOM 562 CB CYS A 41 -3.081 5.122 -8.581 1.00 0.00 C ATOM 563 SG CYS A 41 -2.627 5.439 -6.845 1.00 0.00 S ATOM 0 H CYS A 41 -3.263 2.684 -7.399 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.877 3.680 -10.162 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.632 5.891 -9.209 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -4.162 5.216 -8.686 1.00 0.00 H new ATOM 0 HG CYS A 41 -3.079 4.477 -6.096 1.00 0.00 H new ATOM 568 N SER A 42 -0.767 2.534 -8.168 1.00 0.00 N ATOM 569 CA SER A 42 0.640 2.254 -7.909 1.00 0.00 C ATOM 570 C SER A 42 1.374 3.518 -7.472 1.00 0.00 C ATOM 571 O SER A 42 2.500 3.775 -7.897 1.00 0.00 O ATOM 572 CB SER A 42 1.305 1.671 -9.158 1.00 0.00 C ATOM 573 OG SER A 42 0.936 0.316 -9.347 1.00 0.00 O ATOM 0 H SER A 42 -1.414 1.875 -7.736 1.00 0.00 H new ATOM 0 HA SER A 42 0.697 1.524 -7.102 1.00 0.00 H new ATOM 0 HB2 SER A 42 1.018 2.255 -10.033 1.00 0.00 H new ATOM 0 HB3 SER A 42 2.388 1.747 -9.066 1.00 0.00 H new ATOM 0 HG SER A 42 1.373 -0.033 -10.152 1.00 0.00 H new ATOM 579 N LEU A 43 0.726 4.305 -6.619 1.00 0.00 N ATOM 580 CA LEU A 43 1.316 5.543 -6.122 1.00 0.00 C ATOM 581 C LEU A 43 2.138 5.289 -4.863 1.00 0.00 C ATOM 582 O LEU A 43 1.848 4.372 -4.094 1.00 0.00 O ATOM 583 CB LEU A 43 0.221 6.571 -5.830 1.00 0.00 C ATOM 584 CG LEU A 43 0.653 7.807 -5.040 1.00 0.00 C ATOM 585 CD1 LEU A 43 1.326 8.818 -5.956 1.00 0.00 C ATOM 586 CD2 LEU A 43 -0.541 8.434 -4.335 1.00 0.00 C ATOM 0 H LEU A 43 -0.207 4.108 -6.258 1.00 0.00 H new ATOM 0 HA LEU A 43 1.979 5.935 -6.893 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.202 6.901 -6.779 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.578 6.074 -5.280 1.00 0.00 H new ATOM 0 HG LEU A 43 1.374 7.497 -4.283 1.00 0.00 H new ATOM 0 HD11 LEU A 43 1.627 9.691 -5.376 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.206 8.365 -6.413 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.628 9.123 -6.736 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.215 9.312 -3.778 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.286 8.729 -5.074 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.979 7.710 -3.648 1.00 0.00 H new ATOM 598 N SER A 44 3.165 6.107 -4.658 1.00 0.00 N ATOM 599 CA SER A 44 4.031 5.970 -3.492 1.00 0.00 C ATOM 600 C SER A 44 3.216 6.000 -2.203 1.00 0.00 C ATOM 601 O SER A 44 2.520 6.975 -1.917 1.00 0.00 O ATOM 602 CB SER A 44 5.077 7.086 -3.473 1.00 0.00 C ATOM 603 OG SER A 44 6.138 6.776 -2.586 1.00 0.00 O ATOM 0 H SER A 44 3.418 6.872 -5.284 1.00 0.00 H new ATOM 0 HA SER A 44 4.538 5.007 -3.558 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.471 7.236 -4.478 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.608 8.023 -3.171 1.00 0.00 H new ATOM 0 HG SER A 44 6.794 7.504 -2.593 1.00 0.00 H new ATOM 609 N LEU A 45 3.307 4.925 -1.428 1.00 0.00 N ATOM 610 CA LEU A 45 2.578 4.826 -0.168 1.00 0.00 C ATOM 611 C LEU A 45 3.519 4.998 1.020 1.00 0.00 C ATOM 612 O LEU A 45 3.105 5.428 2.097 1.00 0.00 O ATOM 613 CB LEU A 45 1.862 3.478 -0.075 1.00 0.00 C ATOM 614 CG LEU A 45 0.574 3.344 -0.889 1.00 0.00 C ATOM 615 CD1 LEU A 45 0.016 1.934 -0.776 1.00 0.00 C ATOM 616 CD2 LEU A 45 -0.456 4.366 -0.430 1.00 0.00 C ATOM 0 H LEU A 45 3.878 4.110 -1.650 1.00 0.00 H new ATOM 0 HA LEU A 45 1.838 5.626 -0.141 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.554 2.699 -0.396 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.628 3.285 0.972 1.00 0.00 H new ATOM 0 HG LEU A 45 0.807 3.538 -1.936 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.900 1.857 -1.361 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.749 1.221 -1.154 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.201 1.711 0.269 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.366 4.256 -1.020 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.685 4.204 0.623 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.056 5.371 -0.564 1.00 0.00 H new ATOM 628 N VAL A 46 4.789 4.662 0.816 1.00 0.00 N ATOM 629 CA VAL A 46 5.790 4.782 1.869 1.00 0.00 C ATOM 630 C VAL A 46 5.761 6.170 2.500 1.00 0.00 C ATOM 631 O VAL A 46 6.116 7.160 1.862 1.00 0.00 O ATOM 632 CB VAL A 46 7.206 4.504 1.332 1.00 0.00 C ATOM 633 CG1 VAL A 46 7.528 5.432 0.170 1.00 0.00 C ATOM 634 CG2 VAL A 46 8.236 4.651 2.442 1.00 0.00 C ATOM 0 H VAL A 46 5.149 4.305 -0.069 1.00 0.00 H new ATOM 0 HA VAL A 46 5.544 4.037 2.626 1.00 0.00 H new ATOM 0 HB VAL A 46 7.242 3.477 0.968 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.533 5.221 -0.197 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.808 5.273 -0.633 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.474 6.468 0.506 1.00 0.00 H new ATOM 0 HG21 VAL A 46 9.231 4.451 2.044 1.00 0.00 H new ATOM 0 HG22 VAL A 46 8.201 5.666 2.839 1.00 0.00 H new ATOM 0 HG23 VAL A 46 8.015 3.942 3.240 1.00 0.00 H new ATOM 644 N GLY A 47 5.334 6.234 3.757 1.00 0.00 N ATOM 645 CA GLY A 47 5.267 7.506 4.454 1.00 0.00 C ATOM 646 C GLY A 47 3.926 8.192 4.279 1.00 0.00 C ATOM 647 O GLY A 47 3.840 9.419 4.315 1.00 0.00 O ATOM 0 H GLY A 47 5.033 5.428 4.306 1.00 0.00 H new ATOM 0 HA2 GLY A 47 5.454 7.346 5.516 1.00 0.00 H new ATOM 0 HA3 GLY A 47 6.057 8.160 4.087 1.00 0.00 H new ATOM 651 N ARG A 48 2.878 7.398 4.089 1.00 0.00 N ATOM 652 CA ARG A 48 1.535 7.936 3.905 1.00 0.00 C ATOM 653 C ARG A 48 0.502 7.081 4.632 1.00 0.00 C ATOM 654 O ARG A 48 0.832 6.041 5.201 1.00 0.00 O ATOM 655 CB ARG A 48 1.193 8.013 2.416 1.00 0.00 C ATOM 656 CG ARG A 48 2.298 8.619 1.567 1.00 0.00 C ATOM 657 CD ARG A 48 1.792 9.004 0.185 1.00 0.00 C ATOM 658 NE ARG A 48 1.101 10.290 0.194 1.00 0.00 N ATOM 659 CZ ARG A 48 -0.209 10.419 0.371 1.00 0.00 C ATOM 660 NH1 ARG A 48 -0.966 9.345 0.555 1.00 0.00 N ATOM 661 NH2 ARG A 48 -0.765 11.624 0.366 1.00 0.00 N ATOM 0 H ARG A 48 2.932 6.380 4.058 1.00 0.00 H new ATOM 0 HA ARG A 48 1.512 8.940 4.328 1.00 0.00 H new ATOM 0 HB2 ARG A 48 0.974 7.010 2.050 1.00 0.00 H new ATOM 0 HB3 ARG A 48 0.285 8.603 2.291 1.00 0.00 H new ATOM 0 HG2 ARG A 48 2.700 9.500 2.067 1.00 0.00 H new ATOM 0 HG3 ARG A 48 3.117 7.906 1.470 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.631 9.048 -0.509 1.00 0.00 H new ATOM 0 HD3 ARG A 48 1.116 8.232 -0.182 1.00 0.00 H new ATOM 0 HE ARG A 48 1.655 11.136 0.057 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -0.542 8.417 0.561 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -1.972 9.447 0.691 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -0.186 12.452 0.226 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -1.771 11.722 0.502 1.00 0.00 H new ATOM 675 N GLY A 49 -0.750 7.527 4.609 1.00 0.00 N ATOM 676 CA GLY A 49 -1.812 6.792 5.271 1.00 0.00 C ATOM 677 C GLY A 49 -2.441 5.747 4.370 1.00 0.00 C ATOM 678 O GLY A 49 -3.636 5.804 4.081 1.00 0.00 O ATOM 0 H GLY A 49 -1.048 8.384 4.144 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -1.414 6.307 6.162 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.580 7.490 5.604 1.00 0.00 H new ATOM 682 N PHE A 50 -1.634 4.789 3.924 1.00 0.00 N ATOM 683 CA PHE A 50 -2.118 3.728 3.049 1.00 0.00 C ATOM 684 C PHE A 50 -3.151 2.862 3.764 1.00 0.00 C ATOM 685 O PHE A 50 -3.131 2.735 4.989 1.00 0.00 O ATOM 686 CB PHE A 50 -0.952 2.861 2.571 1.00 0.00 C ATOM 687 CG PHE A 50 -0.168 2.239 3.691 1.00 0.00 C ATOM 688 CD1 PHE A 50 0.892 2.917 4.272 1.00 0.00 C ATOM 689 CD2 PHE A 50 -0.491 0.977 4.163 1.00 0.00 C ATOM 690 CE1 PHE A 50 1.615 2.348 5.304 1.00 0.00 C ATOM 691 CE2 PHE A 50 0.227 0.403 5.195 1.00 0.00 C ATOM 692 CZ PHE A 50 1.283 1.089 5.765 1.00 0.00 C ATOM 0 H PHE A 50 -0.642 4.726 4.154 1.00 0.00 H new ATOM 0 HA PHE A 50 -2.594 4.192 2.186 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -1.338 2.071 1.926 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -0.282 3.470 1.964 1.00 0.00 H new ATOM 0 HD1 PHE A 50 1.156 3.901 3.914 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.313 0.436 3.719 1.00 0.00 H new ATOM 0 HE1 PHE A 50 2.438 2.887 5.749 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -0.037 -0.580 5.556 1.00 0.00 H new ATOM 0 HZ PHE A 50 1.848 0.641 6.570 1.00 0.00 H new ATOM 702 N LEU A 51 -4.053 2.268 2.991 1.00 0.00 N ATOM 703 CA LEU A 51 -5.095 1.413 3.549 1.00 0.00 C ATOM 704 C LEU A 51 -4.733 -0.060 3.393 1.00 0.00 C ATOM 705 O LEU A 51 -3.644 -0.397 2.926 1.00 0.00 O ATOM 706 CB LEU A 51 -6.434 1.696 2.865 1.00 0.00 C ATOM 707 CG LEU A 51 -6.871 3.160 2.822 1.00 0.00 C ATOM 708 CD1 LEU A 51 -6.353 3.835 1.561 1.00 0.00 C ATOM 709 CD2 LEU A 51 -8.386 3.268 2.903 1.00 0.00 C ATOM 0 H LEU A 51 -4.084 2.363 1.976 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.182 1.635 4.612 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.382 1.323 1.842 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -7.208 1.122 3.375 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.444 3.671 3.685 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -6.674 4.877 1.548 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -5.264 3.791 1.546 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -6.749 3.322 0.685 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.678 4.318 2.871 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.834 2.741 2.061 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.733 2.823 3.836 1.00 0.00 H new ATOM 721 N THR A 52 -5.653 -0.935 3.787 1.00 0.00 N ATOM 722 CA THR A 52 -5.431 -2.373 3.690 1.00 0.00 C ATOM 723 C THR A 52 -6.635 -3.075 3.072 1.00 0.00 C ATOM 724 O THR A 52 -7.624 -3.343 3.753 1.00 0.00 O ATOM 725 CB THR A 52 -5.144 -2.991 5.072 1.00 0.00 C ATOM 726 OG1 THR A 52 -6.111 -2.533 6.024 1.00 0.00 O ATOM 727 CG2 THR A 52 -3.746 -2.627 5.547 1.00 0.00 C ATOM 0 H THR A 52 -6.559 -0.673 4.176 1.00 0.00 H new ATOM 0 HA THR A 52 -4.562 -2.516 3.048 1.00 0.00 H new ATOM 0 HB THR A 52 -5.209 -4.075 4.981 1.00 0.00 H new ATOM 0 HG1 THR A 52 -7.010 -2.619 5.644 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.566 -3.074 6.525 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.011 -3.002 4.835 1.00 0.00 H new ATOM 0 HG23 THR A 52 -3.658 -1.543 5.622 1.00 0.00 H new ATOM 735 N GLU A 53 -6.542 -3.370 1.780 1.00 0.00 N ATOM 736 CA GLU A 53 -7.626 -4.042 1.071 1.00 0.00 C ATOM 737 C GLU A 53 -7.656 -5.530 1.407 1.00 0.00 C ATOM 738 O GLU A 53 -6.697 -6.072 1.957 1.00 0.00 O ATOM 739 CB GLU A 53 -7.471 -3.852 -0.440 1.00 0.00 C ATOM 740 CG GLU A 53 -8.795 -3.746 -1.178 1.00 0.00 C ATOM 741 CD GLU A 53 -8.701 -4.223 -2.614 1.00 0.00 C ATOM 742 OE1 GLU A 53 -7.889 -5.131 -2.887 1.00 0.00 O ATOM 743 OE2 GLU A 53 -9.442 -3.688 -3.466 1.00 0.00 O ATOM 0 H GLU A 53 -5.729 -3.155 1.203 1.00 0.00 H new ATOM 0 HA GLU A 53 -8.567 -3.596 1.392 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -6.887 -2.951 -0.627 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.904 -4.689 -0.847 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -9.548 -4.333 -0.652 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -9.132 -2.710 -1.164 1.00 0.00 H new ATOM 750 N ARG A 54 -8.764 -6.184 1.074 1.00 0.00 N ATOM 751 CA ARG A 54 -8.920 -7.608 1.341 1.00 0.00 C ATOM 752 C ARG A 54 -7.579 -8.329 1.249 1.00 0.00 C ATOM 753 O ARG A 54 -7.012 -8.739 2.262 1.00 0.00 O ATOM 754 CB ARG A 54 -9.914 -8.228 0.357 1.00 0.00 C ATOM 755 CG ARG A 54 -11.319 -7.661 0.473 1.00 0.00 C ATOM 756 CD ARG A 54 -12.160 -8.002 -0.748 1.00 0.00 C ATOM 757 NE ARG A 54 -13.306 -7.108 -0.891 1.00 0.00 N ATOM 758 CZ ARG A 54 -14.453 -7.275 -0.243 1.00 0.00 C ATOM 759 NH1 ARG A 54 -14.606 -8.297 0.588 1.00 0.00 N ATOM 760 NH2 ARG A 54 -15.450 -6.419 -0.425 1.00 0.00 N ATOM 0 H ARG A 54 -9.567 -5.750 0.619 1.00 0.00 H new ATOM 0 HA ARG A 54 -9.305 -7.721 2.355 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -9.551 -8.073 -0.659 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.951 -9.305 0.521 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -11.799 -8.056 1.369 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -11.267 -6.579 0.590 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -11.540 -7.943 -1.643 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -12.511 -9.031 -0.671 1.00 0.00 H new ATOM 0 HE ARG A 54 -13.221 -6.312 -1.523 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -13.842 -8.957 0.731 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -15.488 -8.423 1.085 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -15.336 -5.632 -1.063 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -16.331 -6.548 0.073 1.00 0.00 H new ATOM 774 N ASP A 55 -7.078 -8.481 0.028 1.00 0.00 N ATOM 775 CA ASP A 55 -5.803 -9.152 -0.198 1.00 0.00 C ATOM 776 C ASP A 55 -4.833 -8.241 -0.943 1.00 0.00 C ATOM 777 O ASP A 55 -3.957 -8.711 -1.669 1.00 0.00 O ATOM 778 CB ASP A 55 -6.016 -10.445 -0.987 1.00 0.00 C ATOM 779 CG ASP A 55 -4.725 -11.211 -1.202 1.00 0.00 C ATOM 780 OD1 ASP A 55 -3.916 -11.288 -0.254 1.00 0.00 O ATOM 781 OD2 ASP A 55 -4.523 -11.733 -2.319 1.00 0.00 O ATOM 0 H ASP A 55 -7.536 -8.148 -0.821 1.00 0.00 H new ATOM 0 HA ASP A 55 -5.371 -9.395 0.773 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -6.727 -11.078 -0.456 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -6.460 -10.208 -1.954 1.00 0.00 H new ATOM 786 N ASP A 56 -4.997 -6.935 -0.759 1.00 0.00 N ATOM 787 CA ASP A 56 -4.136 -5.957 -1.414 1.00 0.00 C ATOM 788 C ASP A 56 -4.153 -4.630 -0.663 1.00 0.00 C ATOM 789 O ASP A 56 -4.962 -4.428 0.242 1.00 0.00 O ATOM 790 CB ASP A 56 -4.580 -5.744 -2.862 1.00 0.00 C ATOM 791 CG ASP A 56 -4.347 -6.969 -3.725 1.00 0.00 C ATOM 792 OD1 ASP A 56 -3.235 -7.104 -4.277 1.00 0.00 O ATOM 793 OD2 ASP A 56 -5.277 -7.793 -3.848 1.00 0.00 O ATOM 0 H ASP A 56 -5.718 -6.530 -0.162 1.00 0.00 H new ATOM 0 HA ASP A 56 -3.117 -6.344 -1.408 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -5.639 -5.486 -2.880 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -4.039 -4.897 -3.284 1.00 0.00 H new ATOM 798 N ILE A 57 -3.254 -3.729 -1.045 1.00 0.00 N ATOM 799 CA ILE A 57 -3.166 -2.421 -0.408 1.00 0.00 C ATOM 800 C ILE A 57 -3.597 -1.313 -1.363 1.00 0.00 C ATOM 801 O ILE A 57 -3.602 -1.496 -2.581 1.00 0.00 O ATOM 802 CB ILE A 57 -1.736 -2.130 0.085 1.00 0.00 C ATOM 803 CG1 ILE A 57 -0.731 -2.327 -1.052 1.00 0.00 C ATOM 804 CG2 ILE A 57 -1.390 -3.025 1.266 1.00 0.00 C ATOM 805 CD1 ILE A 57 0.633 -1.741 -0.761 1.00 0.00 C ATOM 0 H ILE A 57 -2.577 -3.881 -1.792 1.00 0.00 H new ATOM 0 HA ILE A 57 -3.840 -2.442 0.448 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.685 -1.092 0.414 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.624 -3.393 -1.251 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -1.127 -1.871 -1.959 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -0.376 -2.807 1.603 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.091 -2.840 2.080 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.455 -4.070 0.962 1.00 0.00 H new ATOM 0 HD11 ILE A 57 1.294 -1.918 -1.610 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.539 -0.668 -0.591 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.050 -2.214 0.128 1.00 0.00 H new ATOM 817 N LEU A 58 -3.958 -0.164 -0.803 1.00 0.00 N ATOM 818 CA LEU A 58 -4.390 0.975 -1.605 1.00 0.00 C ATOM 819 C LEU A 58 -4.053 2.290 -0.910 1.00 0.00 C ATOM 820 O LEU A 58 -3.683 2.307 0.265 1.00 0.00 O ATOM 821 CB LEU A 58 -5.895 0.897 -1.870 1.00 0.00 C ATOM 822 CG LEU A 58 -6.402 -0.412 -2.478 1.00 0.00 C ATOM 823 CD1 LEU A 58 -7.896 -0.566 -2.242 1.00 0.00 C ATOM 824 CD2 LEU A 58 -6.086 -0.467 -3.965 1.00 0.00 C ATOM 0 H LEU A 58 -3.960 0.004 0.203 1.00 0.00 H new ATOM 0 HA LEU A 58 -3.857 0.940 -2.555 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -6.419 1.064 -0.929 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -6.169 1.714 -2.537 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.890 -1.240 -1.988 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -8.239 -1.503 -2.681 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -8.096 -0.573 -1.171 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.425 0.267 -2.705 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.454 -1.405 -4.381 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -6.570 0.369 -4.471 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -5.008 -0.404 -4.110 1.00 0.00 H new ATOM 836 N CYS A 59 -4.185 3.392 -1.641 1.00 0.00 N ATOM 837 CA CYS A 59 -3.897 4.712 -1.095 1.00 0.00 C ATOM 838 C CYS A 59 -5.186 5.466 -0.783 1.00 0.00 C ATOM 839 O CYS A 59 -6.248 5.186 -1.340 1.00 0.00 O ATOM 840 CB CYS A 59 -3.047 5.519 -2.078 1.00 0.00 C ATOM 841 SG CYS A 59 -3.967 6.137 -3.524 1.00 0.00 S ATOM 0 H CYS A 59 -4.490 3.396 -2.614 1.00 0.00 H new ATOM 0 HA CYS A 59 -3.341 4.580 -0.167 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -2.608 6.366 -1.551 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.222 4.896 -2.425 1.00 0.00 H new ATOM 0 HG CYS A 59 -3.343 5.797 -4.613 1.00 0.00 H new ATOM 846 N PRO A 60 -5.094 6.445 0.128 1.00 0.00 N ATOM 847 CA PRO A 60 -6.243 7.260 0.534 1.00 0.00 C ATOM 848 C PRO A 60 -7.031 7.786 -0.660 1.00 0.00 C ATOM 849 O PRO A 60 -8.262 7.827 -0.635 1.00 0.00 O ATOM 850 CB PRO A 60 -5.602 8.418 1.304 1.00 0.00 C ATOM 851 CG PRO A 60 -4.316 7.867 1.816 1.00 0.00 C ATOM 852 CD PRO A 60 -3.860 6.834 0.832 1.00 0.00 C ATOM 0 HA PRO A 60 -6.963 6.687 1.119 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -5.434 9.279 0.657 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -6.242 8.753 2.120 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -3.572 8.657 1.919 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -4.451 7.426 2.804 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -3.118 7.238 0.144 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -3.400 5.982 1.332 1.00 0.00 H new ATOM 860 N ASP A 61 -6.316 8.188 -1.705 1.00 0.00 N ATOM 861 CA ASP A 61 -6.949 8.711 -2.910 1.00 0.00 C ATOM 862 C ASP A 61 -7.856 7.662 -3.546 1.00 0.00 C ATOM 863 O ASP A 61 -8.914 7.985 -4.085 1.00 0.00 O ATOM 864 CB ASP A 61 -5.888 9.163 -3.914 1.00 0.00 C ATOM 865 CG ASP A 61 -5.045 10.309 -3.390 1.00 0.00 C ATOM 866 OD1 ASP A 61 -5.596 11.171 -2.675 1.00 0.00 O ATOM 867 OD2 ASP A 61 -3.834 10.343 -3.696 1.00 0.00 O ATOM 0 H ASP A 61 -5.297 8.162 -1.742 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.559 9.569 -2.628 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -5.240 8.321 -4.157 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -6.375 9.468 -4.840 1.00 0.00 H new ATOM 872 N CYS A 62 -7.433 6.404 -3.481 1.00 0.00 N ATOM 873 CA CYS A 62 -8.205 5.306 -4.051 1.00 0.00 C ATOM 874 C CYS A 62 -9.196 4.752 -3.032 1.00 0.00 C ATOM 875 O CYS A 62 -10.403 4.737 -3.270 1.00 0.00 O ATOM 876 CB CYS A 62 -7.271 4.193 -4.529 1.00 0.00 C ATOM 877 SG CYS A 62 -6.296 4.622 -6.007 1.00 0.00 S ATOM 0 H CYS A 62 -6.559 6.119 -3.039 1.00 0.00 H new ATOM 0 HA CYS A 62 -8.765 5.692 -4.903 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.589 3.934 -3.720 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.863 3.304 -4.744 1.00 0.00 H new ATOM 0 HG CYS A 62 -5.221 5.260 -5.648 1.00 0.00 H new ATOM 882 N GLY A 63 -8.677 4.296 -1.896 1.00 0.00 N ATOM 883 CA GLY A 63 -9.530 3.747 -0.858 1.00 0.00 C ATOM 884 C GLY A 63 -10.749 4.608 -0.594 1.00 0.00 C ATOM 885 O GLY A 63 -11.864 4.099 -0.479 1.00 0.00 O ATOM 0 H GLY A 63 -7.681 4.297 -1.676 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -9.851 2.747 -1.148 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -8.956 3.643 0.063 1.00 0.00 H new