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= -0.529 USER MOD Set 1.2: A 41 CYS SG : rot -46:sc= -0.267 USER MOD Set 1.3: A 59 CYS SG : rot -126:sc= 0.773 USER MOD Set 1.4: A 62 CYS SG : rot 81:sc= -0.359 USER MOD Set 2.1: A 32 HIS : no HD1:sc=-0.00266 X(o=-0.58,f=-0.68) USER MOD Set 2.2: A 35 CYS SG : rot 134:sc= -0.573 USER MOD Single : A 25 SER OG : rot 31:sc= 0.217 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 ASN : amide:sc= -1.06 X(o=-1.1,f=-0.84) USER MOD Single : A 37 ASN : amide:sc= -3.43! C(o=-3.4!,f=-5.8!) USER MOD Single : A 39 LYS NZ :NH3+ -159:sc= -0.0486 (180deg=-0.353) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot -1:sc= 0.0557 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 46:sc= 0.41 USER MOD ----------------------------------------------------------------- ATOM 272 N ILE A 24 8.978 -1.117 4.312 1.00 0.00 N ATOM 273 CA ILE A 24 7.627 -1.014 4.851 1.00 0.00 C ATOM 274 C ILE A 24 7.229 -2.289 5.586 1.00 0.00 C ATOM 275 O ILE A 24 7.169 -3.366 4.993 1.00 0.00 O ATOM 276 CB ILE A 24 6.598 -0.732 3.740 1.00 0.00 C ATOM 277 CG1 ILE A 24 7.041 0.466 2.897 1.00 0.00 C ATOM 278 CG2 ILE A 24 5.223 -0.483 4.343 1.00 0.00 C ATOM 279 CD1 ILE A 24 8.279 0.198 2.070 1.00 0.00 C ATOM 0 HA ILE A 24 7.630 -0.180 5.553 1.00 0.00 H new ATOM 0 HB ILE A 24 6.536 -1.606 3.091 1.00 0.00 H new ATOM 0 HG12 ILE A 24 6.226 0.754 2.233 1.00 0.00 H new ATOM 0 HG13 ILE A 24 7.230 1.313 3.556 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.506 -0.285 3.546 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.907 -1.362 4.905 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.269 0.377 5.011 1.00 0.00 H new ATOM 0 HD11 ILE A 24 8.535 1.090 1.498 1.00 0.00 H new ATOM 0 HD12 ILE A 24 9.108 -0.061 2.729 1.00 0.00 H new ATOM 0 HD13 ILE A 24 8.088 -0.629 1.386 1.00 0.00 H new ATOM 291 N SER A 25 6.956 -2.159 6.880 1.00 0.00 N ATOM 292 CA SER A 25 6.565 -3.301 7.698 1.00 0.00 C ATOM 293 C SER A 25 5.138 -3.137 8.213 1.00 0.00 C ATOM 294 O SER A 25 4.827 -2.176 8.917 1.00 0.00 O ATOM 295 CB SER A 25 7.528 -3.468 8.874 1.00 0.00 C ATOM 296 OG SER A 25 7.651 -2.261 9.607 1.00 0.00 O ATOM 0 H SER A 25 6.998 -1.274 7.385 1.00 0.00 H new ATOM 0 HA SER A 25 6.608 -4.194 7.075 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.171 -4.261 9.531 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.507 -3.775 8.506 1.00 0.00 H new ATOM 0 HG SER A 25 6.809 -1.762 9.560 1.00 0.00 H new ATOM 302 N PHE A 26 4.275 -4.083 7.858 1.00 0.00 N ATOM 303 CA PHE A 26 2.880 -4.045 8.283 1.00 0.00 C ATOM 304 C PHE A 26 2.592 -5.143 9.301 1.00 0.00 C ATOM 305 O PHE A 26 3.435 -6.001 9.559 1.00 0.00 O ATOM 306 CB PHE A 26 1.953 -4.196 7.075 1.00 0.00 C ATOM 307 CG PHE A 26 0.508 -3.935 7.393 1.00 0.00 C ATOM 308 CD1 PHE A 26 0.123 -2.756 8.010 1.00 0.00 C ATOM 309 CD2 PHE A 26 -0.464 -4.869 7.075 1.00 0.00 C ATOM 310 CE1 PHE A 26 -1.206 -2.512 8.303 1.00 0.00 C ATOM 311 CE2 PHE A 26 -1.794 -4.631 7.365 1.00 0.00 C ATOM 312 CZ PHE A 26 -2.166 -3.452 7.981 1.00 0.00 C ATOM 0 H PHE A 26 4.517 -4.886 7.277 1.00 0.00 H new ATOM 0 HA PHE A 26 2.695 -3.080 8.755 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.274 -3.509 6.292 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.052 -5.205 6.674 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.870 -2.019 8.265 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.179 -5.794 6.595 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.493 -1.588 8.783 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.542 -5.367 7.110 1.00 0.00 H new ATOM 0 HZ PHE A 26 -3.205 -3.265 8.210 1.00 0.00 H new ATOM 322 N GLU A 27 1.394 -5.109 9.876 1.00 0.00 N ATOM 323 CA GLU A 27 0.994 -6.101 10.867 1.00 0.00 C ATOM 324 C GLU A 27 1.583 -7.470 10.535 1.00 0.00 C ATOM 325 O GLU A 27 2.266 -8.078 11.358 1.00 0.00 O ATOM 326 CB GLU A 27 -0.531 -6.195 10.942 1.00 0.00 C ATOM 327 CG GLU A 27 -1.200 -4.902 11.378 1.00 0.00 C ATOM 328 CD GLU A 27 -2.709 -4.950 11.242 1.00 0.00 C ATOM 329 OE1 GLU A 27 -3.302 -5.999 11.570 1.00 0.00 O ATOM 330 OE2 GLU A 27 -3.298 -3.938 10.806 1.00 0.00 O ATOM 0 H GLU A 27 0.684 -4.406 9.673 1.00 0.00 H new ATOM 0 HA GLU A 27 1.379 -5.784 11.836 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.917 -6.482 9.964 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.804 -6.988 11.638 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.939 -4.695 12.416 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -0.811 -4.077 10.781 1.00 0.00 H new ATOM 337 N GLU A 28 1.311 -7.946 9.324 1.00 0.00 N ATOM 338 CA GLU A 28 1.812 -9.243 8.884 1.00 0.00 C ATOM 339 C GLU A 28 2.554 -9.117 7.557 1.00 0.00 C ATOM 340 O GLU A 28 3.621 -9.704 7.372 1.00 0.00 O ATOM 341 CB GLU A 28 0.660 -10.240 8.745 1.00 0.00 C ATOM 342 CG GLU A 28 -0.048 -10.539 10.056 1.00 0.00 C ATOM 343 CD GLU A 28 -0.723 -11.897 10.057 1.00 0.00 C ATOM 344 OE1 GLU A 28 -1.577 -12.135 9.177 1.00 0.00 O ATOM 345 OE2 GLU A 28 -0.398 -12.720 10.938 1.00 0.00 O ATOM 0 H GLU A 28 0.747 -7.454 8.631 1.00 0.00 H new ATOM 0 HA GLU A 28 2.510 -9.609 9.637 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -0.065 -9.848 8.032 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.045 -11.171 8.329 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.673 -10.495 10.872 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.793 -9.767 10.247 1.00 0.00 H new ATOM 352 N ARG A 29 1.981 -8.349 6.636 1.00 0.00 N ATOM 353 CA ARG A 29 2.586 -8.148 5.325 1.00 0.00 C ATOM 354 C ARG A 29 3.714 -7.122 5.398 1.00 0.00 C ATOM 355 O ARG A 29 3.885 -6.446 6.412 1.00 0.00 O ATOM 356 CB ARG A 29 1.530 -7.690 4.317 1.00 0.00 C ATOM 357 CG ARG A 29 0.779 -8.835 3.658 1.00 0.00 C ATOM 358 CD ARG A 29 0.242 -8.437 2.293 1.00 0.00 C ATOM 359 NE ARG A 29 0.011 -9.596 1.436 1.00 0.00 N ATOM 360 CZ ARG A 29 -0.622 -9.534 0.270 1.00 0.00 C ATOM 361 NH1 ARG A 29 -1.084 -8.374 -0.176 1.00 0.00 N ATOM 362 NH2 ARG A 29 -0.794 -10.634 -0.453 1.00 0.00 N ATOM 0 H ARG A 29 1.099 -7.856 6.774 1.00 0.00 H new ATOM 0 HA ARG A 29 3.004 -9.099 4.996 1.00 0.00 H new ATOM 0 HB2 ARG A 29 0.815 -7.041 4.823 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.013 -7.091 3.545 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.442 -9.694 3.553 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -0.046 -9.146 4.298 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.691 -7.886 2.417 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.948 -7.763 1.808 1.00 0.00 H new ATOM 0 HE ARG A 29 0.355 -10.504 1.750 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.954 -7.527 0.377 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.570 -8.329 -1.072 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -0.440 -11.528 -0.113 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.280 -10.585 -1.348 1.00 0.00 H new ATOM 376 N GLN A 30 4.480 -7.014 4.317 1.00 0.00 N ATOM 377 CA GLN A 30 5.591 -6.072 4.260 1.00 0.00 C ATOM 378 C GLN A 30 5.889 -5.668 2.820 1.00 0.00 C ATOM 379 O GLN A 30 5.328 -6.229 1.879 1.00 0.00 O ATOM 380 CB GLN A 30 6.839 -6.685 4.899 1.00 0.00 C ATOM 381 CG GLN A 30 6.593 -7.264 6.283 1.00 0.00 C ATOM 382 CD GLN A 30 7.876 -7.661 6.986 1.00 0.00 C ATOM 383 OE1 GLN A 30 8.680 -8.424 6.450 1.00 0.00 O ATOM 384 NE2 GLN A 30 8.074 -7.145 8.193 1.00 0.00 N ATOM 0 H GLN A 30 4.351 -7.567 3.470 1.00 0.00 H new ATOM 0 HA GLN A 30 5.307 -5.179 4.817 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.221 -7.471 4.248 1.00 0.00 H new ATOM 0 HB3 GLN A 30 7.615 -5.922 4.966 1.00 0.00 H new ATOM 0 HG2 GLN A 30 6.062 -6.531 6.890 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.945 -8.136 6.198 1.00 0.00 H new ATOM 0 HE21 GLN A 30 7.381 -6.517 8.599 1.00 0.00 H new ATOM 0 HE22 GLN A 30 8.919 -7.377 8.714 1.00 0.00 H new ATOM 393 N TRP A 31 6.774 -4.691 2.657 1.00 0.00 N ATOM 394 CA TRP A 31 7.145 -4.211 1.330 1.00 0.00 C ATOM 395 C TRP A 31 8.443 -3.414 1.384 1.00 0.00 C ATOM 396 O TRP A 31 9.078 -3.311 2.435 1.00 0.00 O ATOM 397 CB TRP A 31 6.026 -3.348 0.745 1.00 0.00 C ATOM 398 CG TRP A 31 4.758 -4.108 0.497 1.00 0.00 C ATOM 399 CD1 TRP A 31 4.426 -4.801 -0.632 1.00 0.00 C ATOM 400 CD2 TRP A 31 3.654 -4.250 1.397 1.00 0.00 C ATOM 401 NE1 TRP A 31 3.181 -5.365 -0.488 1.00 0.00 N ATOM 402 CE2 TRP A 31 2.686 -5.042 0.748 1.00 0.00 C ATOM 403 CE3 TRP A 31 3.388 -3.786 2.688 1.00 0.00 C ATOM 404 CZ2 TRP A 31 1.476 -5.378 1.348 1.00 0.00 C ATOM 405 CZ3 TRP A 31 2.186 -4.120 3.282 1.00 0.00 C ATOM 406 CH2 TRP A 31 1.242 -4.910 2.613 1.00 0.00 C ATOM 0 H TRP A 31 7.248 -4.216 3.426 1.00 0.00 H new ATOM 0 HA TRP A 31 7.298 -5.078 0.687 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.819 -2.523 1.426 1.00 0.00 H new ATOM 0 HB3 TRP A 31 6.368 -2.909 -0.193 1.00 0.00 H new ATOM 0 HD1 TRP A 31 5.050 -4.892 -1.509 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.703 -5.932 -1.188 1.00 0.00 H new ATOM 0 HE3 TRP A 31 4.109 -3.177 3.212 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.747 -5.987 0.834 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 1.970 -3.766 4.279 1.00 0.00 H new ATOM 0 HH2 TRP A 31 0.312 -5.154 3.105 1.00 0.00 H new ATOM 417 N HIS A 32 8.834 -2.850 0.245 1.00 0.00 N ATOM 418 CA HIS A 32 10.058 -2.060 0.164 1.00 0.00 C ATOM 419 C HIS A 32 9.741 -0.594 -0.119 1.00 0.00 C ATOM 420 O HIS A 32 8.685 -0.272 -0.664 1.00 0.00 O ATOM 421 CB HIS A 32 10.976 -2.615 -0.925 1.00 0.00 C ATOM 422 CG HIS A 32 11.741 -3.831 -0.501 1.00 0.00 C ATOM 423 ND1 HIS A 32 11.849 -4.962 -1.282 1.00 0.00 N ATOM 424 CD2 HIS A 32 12.439 -4.088 0.630 1.00 0.00 C ATOM 425 CE1 HIS A 32 12.579 -5.863 -0.650 1.00 0.00 C ATOM 426 NE2 HIS A 32 12.950 -5.358 0.513 1.00 0.00 N ATOM 0 H HIS A 32 8.321 -2.925 -0.634 1.00 0.00 H new ATOM 0 HA HIS A 32 10.567 -2.124 1.126 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.378 -2.860 -1.803 1.00 0.00 H new ATOM 0 HB3 HIS A 32 11.680 -1.839 -1.225 1.00 0.00 H new ATOM 0 HD2 HIS A 32 12.570 -3.419 1.468 1.00 0.00 H new ATOM 0 HE1 HIS A 32 12.830 -6.846 -1.021 1.00 0.00 H new ATOM 0 HE2 HIS A 32 13.523 -5.833 1.210 1.00 0.00 H new ATOM 434 N ASN A 33 10.661 0.288 0.254 1.00 0.00 N ATOM 435 CA ASN A 33 10.479 1.719 0.041 1.00 0.00 C ATOM 436 C ASN A 33 9.953 1.998 -1.364 1.00 0.00 C ATOM 437 O ASN A 33 9.176 2.929 -1.574 1.00 0.00 O ATOM 438 CB ASN A 33 11.799 2.461 0.260 1.00 0.00 C ATOM 439 CG ASN A 33 11.592 3.861 0.806 1.00 0.00 C ATOM 440 OD1 ASN A 33 11.346 4.803 0.052 1.00 0.00 O ATOM 441 ND2 ASN A 33 11.692 4.003 2.122 1.00 0.00 N ATOM 0 H ASN A 33 11.541 0.037 0.705 1.00 0.00 H new ATOM 0 HA ASN A 33 9.745 2.077 0.762 1.00 0.00 H new ATOM 0 HB2 ASN A 33 12.422 1.893 0.951 1.00 0.00 H new ATOM 0 HB3 ASN A 33 12.341 2.519 -0.684 1.00 0.00 H new ATOM 0 HD21 ASN A 33 11.563 4.921 2.547 1.00 0.00 H new ATOM 0 HD22 ASN A 33 11.897 3.194 2.708 1.00 0.00 H new ATOM 448 N ASP A 34 10.381 1.183 -2.322 1.00 0.00 N ATOM 449 CA ASP A 34 9.953 1.340 -3.707 1.00 0.00 C ATOM 450 C ASP A 34 8.779 0.418 -4.020 1.00 0.00 C ATOM 451 O ASP A 34 7.707 0.874 -4.420 1.00 0.00 O ATOM 452 CB ASP A 34 11.114 1.049 -4.658 1.00 0.00 C ATOM 453 CG ASP A 34 12.129 2.174 -4.695 1.00 0.00 C ATOM 454 OD1 ASP A 34 11.771 3.281 -5.149 1.00 0.00 O ATOM 455 OD2 ASP A 34 13.282 1.948 -4.270 1.00 0.00 O ATOM 0 H ASP A 34 11.024 0.407 -2.165 1.00 0.00 H new ATOM 0 HA ASP A 34 9.629 2.371 -3.847 1.00 0.00 H new ATOM 0 HB2 ASP A 34 11.609 0.127 -4.351 1.00 0.00 H new ATOM 0 HB3 ASP A 34 10.724 0.882 -5.662 1.00 0.00 H new ATOM 460 N CYS A 35 8.988 -0.881 -3.837 1.00 0.00 N ATOM 461 CA CYS A 35 7.949 -1.869 -4.101 1.00 0.00 C ATOM 462 C CYS A 35 6.605 -1.406 -3.545 1.00 0.00 C ATOM 463 O CYS A 35 5.574 -1.521 -4.209 1.00 0.00 O ATOM 464 CB CYS A 35 8.329 -3.218 -3.487 1.00 0.00 C ATOM 465 SG CYS A 35 9.821 -3.970 -4.212 1.00 0.00 S ATOM 0 H CYS A 35 9.869 -1.275 -3.506 1.00 0.00 H new ATOM 0 HA CYS A 35 7.857 -1.982 -5.181 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.485 -3.087 -2.416 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.493 -3.908 -3.605 1.00 0.00 H new ATOM 0 HG CYS A 35 10.598 -4.396 -3.261 1.00 0.00 H new ATOM 470 N PHE A 36 6.624 -0.882 -2.324 1.00 0.00 N ATOM 471 CA PHE A 36 5.408 -0.402 -1.679 1.00 0.00 C ATOM 472 C PHE A 36 4.709 0.643 -2.544 1.00 0.00 C ATOM 473 O PHE A 36 5.128 1.798 -2.601 1.00 0.00 O ATOM 474 CB PHE A 36 5.734 0.192 -0.307 1.00 0.00 C ATOM 475 CG PHE A 36 4.551 0.248 0.618 1.00 0.00 C ATOM 476 CD1 PHE A 36 3.776 -0.878 0.841 1.00 0.00 C ATOM 477 CD2 PHE A 36 4.216 1.427 1.264 1.00 0.00 C ATOM 478 CE1 PHE A 36 2.686 -0.828 1.691 1.00 0.00 C ATOM 479 CE2 PHE A 36 3.128 1.483 2.115 1.00 0.00 C ATOM 480 CZ PHE A 36 2.363 0.353 2.329 1.00 0.00 C ATOM 0 H PHE A 36 7.469 -0.779 -1.761 1.00 0.00 H new ATOM 0 HA PHE A 36 4.736 -1.250 -1.550 1.00 0.00 H new ATOM 0 HB2 PHE A 36 6.522 -0.400 0.159 1.00 0.00 H new ATOM 0 HB3 PHE A 36 6.129 1.199 -0.440 1.00 0.00 H new ATOM 0 HD1 PHE A 36 4.025 -1.805 0.346 1.00 0.00 H new ATOM 0 HD2 PHE A 36 4.812 2.313 1.101 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.088 -1.712 1.856 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.877 2.409 2.612 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.513 0.393 2.994 1.00 0.00 H new ATOM 490 N ASN A 37 3.641 0.226 -3.217 1.00 0.00 N ATOM 491 CA ASN A 37 2.884 1.125 -4.081 1.00 0.00 C ATOM 492 C ASN A 37 1.435 0.666 -4.206 1.00 0.00 C ATOM 493 O ASN A 37 1.146 -0.531 -4.175 1.00 0.00 O ATOM 494 CB ASN A 37 3.529 1.198 -5.467 1.00 0.00 C ATOM 495 CG ASN A 37 4.977 1.645 -5.408 1.00 0.00 C ATOM 496 OD1 ASN A 37 5.295 2.679 -4.820 1.00 0.00 O ATOM 497 ND2 ASN A 37 5.862 0.866 -6.019 1.00 0.00 N ATOM 0 H ASN A 37 3.281 -0.728 -3.181 1.00 0.00 H new ATOM 0 HA ASN A 37 2.895 2.117 -3.630 1.00 0.00 H new ATOM 0 HB2 ASN A 37 3.473 0.219 -5.943 1.00 0.00 H new ATOM 0 HB3 ASN A 37 2.963 1.889 -6.092 1.00 0.00 H new ATOM 0 HD21 ASN A 37 6.851 1.116 -6.013 1.00 0.00 H new ATOM 0 HD22 ASN A 37 5.553 0.018 -6.494 1.00 0.00 H new ATOM 504 N CYS A 38 0.526 1.625 -4.348 1.00 0.00 N ATOM 505 CA CYS A 38 -0.894 1.322 -4.478 1.00 0.00 C ATOM 506 C CYS A 38 -1.116 0.160 -5.443 1.00 0.00 C ATOM 507 O CYS A 38 -0.197 -0.262 -6.146 1.00 0.00 O ATOM 508 CB CYS A 38 -1.658 2.555 -4.963 1.00 0.00 C ATOM 509 SG CYS A 38 -3.465 2.434 -4.769 1.00 0.00 S ATOM 0 H CYS A 38 0.748 2.620 -4.376 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.270 1.033 -3.496 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.302 3.428 -4.416 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.427 2.722 -6.015 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.964 3.623 -4.602 1.00 0.00 H new ATOM 514 N LYS A 39 -2.341 -0.353 -5.470 1.00 0.00 N ATOM 515 CA LYS A 39 -2.686 -1.464 -6.348 1.00 0.00 C ATOM 516 C LYS A 39 -3.549 -0.990 -7.514 1.00 0.00 C ATOM 517 O LYS A 39 -3.717 -1.700 -8.505 1.00 0.00 O ATOM 518 CB LYS A 39 -3.424 -2.551 -5.564 1.00 0.00 C ATOM 519 CG LYS A 39 -3.320 -3.931 -6.191 1.00 0.00 C ATOM 520 CD LYS A 39 -4.536 -4.247 -7.046 1.00 0.00 C ATOM 521 CE LYS A 39 -4.267 -5.411 -7.988 1.00 0.00 C ATOM 522 NZ LYS A 39 -3.264 -5.060 -9.030 1.00 0.00 N ATOM 0 H LYS A 39 -3.112 -0.017 -4.893 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.760 -1.878 -6.748 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -3.025 -2.591 -4.551 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -4.476 -2.277 -5.482 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -2.419 -3.987 -6.802 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.220 -4.682 -5.407 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -5.383 -4.486 -6.402 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -4.814 -3.366 -7.624 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -3.911 -6.267 -7.415 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -5.198 -5.713 -8.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -3.361 -5.708 -9.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -3.422 -4.083 -9.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -2.307 -5.144 -8.632 1.00 0.00 H new ATOM 536 N LYS A 40 -4.092 0.216 -7.388 1.00 0.00 N ATOM 537 CA LYS A 40 -4.935 0.788 -8.432 1.00 0.00 C ATOM 538 C LYS A 40 -4.163 1.815 -9.253 1.00 0.00 C ATOM 539 O LYS A 40 -4.174 1.776 -10.484 1.00 0.00 O ATOM 540 CB LYS A 40 -6.174 1.440 -7.814 1.00 0.00 C ATOM 541 CG LYS A 40 -7.385 1.436 -8.732 1.00 0.00 C ATOM 542 CD LYS A 40 -8.682 1.507 -7.943 1.00 0.00 C ATOM 543 CE LYS A 40 -9.064 0.149 -7.375 1.00 0.00 C ATOM 544 NZ LYS A 40 -10.311 0.218 -6.564 1.00 0.00 N ATOM 0 H LYS A 40 -3.964 0.816 -6.574 1.00 0.00 H new ATOM 0 HA LYS A 40 -5.248 -0.019 -9.095 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.427 0.918 -6.891 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.936 2.469 -7.544 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -7.327 2.283 -9.416 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.378 0.533 -9.342 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -8.576 2.226 -7.130 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -9.482 1.871 -8.588 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -9.200 -0.561 -8.191 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -8.249 -0.228 -6.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -10.538 -0.727 -6.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -10.173 0.876 -5.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -11.094 0.554 -7.160 1.00 0.00 H new ATOM 558 N CYS A 41 -3.492 2.733 -8.565 1.00 0.00 N ATOM 559 CA CYS A 41 -2.713 3.770 -9.231 1.00 0.00 C ATOM 560 C CYS A 41 -1.219 3.551 -9.014 1.00 0.00 C ATOM 561 O CYS A 41 -0.389 4.275 -9.565 1.00 0.00 O ATOM 562 CB CYS A 41 -3.117 5.152 -8.712 1.00 0.00 C ATOM 563 SG CYS A 41 -2.654 5.461 -6.978 1.00 0.00 S ATOM 0 H CYS A 41 -3.472 2.780 -7.546 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.919 3.715 -10.300 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.656 5.913 -9.341 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -4.196 5.265 -8.814 1.00 0.00 H new ATOM 0 HG CYS A 41 -2.982 4.434 -6.252 1.00 0.00 H new ATOM 568 N SER A 42 -0.884 2.548 -8.210 1.00 0.00 N ATOM 569 CA SER A 42 0.510 2.235 -7.918 1.00 0.00 C ATOM 570 C SER A 42 1.280 3.494 -7.533 1.00 0.00 C ATOM 571 O SER A 42 2.397 3.721 -8.001 1.00 0.00 O ATOM 572 CB SER A 42 1.170 1.570 -9.127 1.00 0.00 C ATOM 573 OG SER A 42 1.009 0.162 -9.086 1.00 0.00 O ATOM 0 H SER A 42 -1.559 1.938 -7.749 1.00 0.00 H new ATOM 0 HA SER A 42 0.532 1.544 -7.075 1.00 0.00 H new ATOM 0 HB2 SER A 42 0.733 1.963 -10.045 1.00 0.00 H new ATOM 0 HB3 SER A 42 2.231 1.817 -9.148 1.00 0.00 H new ATOM 0 HG SER A 42 0.524 -0.088 -8.272 1.00 0.00 H new ATOM 579 N LEU A 43 0.677 4.311 -6.676 1.00 0.00 N ATOM 580 CA LEU A 43 1.304 5.548 -6.227 1.00 0.00 C ATOM 581 C LEU A 43 2.159 5.306 -4.987 1.00 0.00 C ATOM 582 O LEU A 43 1.873 4.414 -4.189 1.00 0.00 O ATOM 583 CB LEU A 43 0.239 6.605 -5.928 1.00 0.00 C ATOM 584 CG LEU A 43 0.717 7.846 -5.174 1.00 0.00 C ATOM 585 CD1 LEU A 43 1.568 8.725 -6.077 1.00 0.00 C ATOM 586 CD2 LEU A 43 -0.469 8.628 -4.628 1.00 0.00 C ATOM 0 H LEU A 43 -0.246 4.138 -6.278 1.00 0.00 H new ATOM 0 HA LEU A 43 1.950 5.909 -7.027 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.201 6.925 -6.872 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.556 6.136 -5.348 1.00 0.00 H new ATOM 0 HG LEU A 43 1.331 7.523 -4.334 1.00 0.00 H new ATOM 0 HD11 LEU A 43 1.899 9.603 -5.523 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.437 8.163 -6.418 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.979 9.040 -6.938 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.110 9.508 -4.094 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.110 8.940 -5.453 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -1.038 7.997 -3.945 1.00 0.00 H new ATOM 598 N SER A 44 3.206 6.109 -4.830 1.00 0.00 N ATOM 599 CA SER A 44 4.103 5.981 -3.688 1.00 0.00 C ATOM 600 C SER A 44 3.322 6.015 -2.377 1.00 0.00 C ATOM 601 O SER A 44 2.770 7.048 -1.996 1.00 0.00 O ATOM 602 CB SER A 44 5.145 7.102 -3.702 1.00 0.00 C ATOM 603 OG SER A 44 5.926 7.088 -2.520 1.00 0.00 O ATOM 0 H SER A 44 3.454 6.855 -5.479 1.00 0.00 H new ATOM 0 HA SER A 44 4.612 5.020 -3.764 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.793 6.989 -4.571 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.645 8.066 -3.800 1.00 0.00 H new ATOM 0 HG SER A 44 6.585 7.813 -2.555 1.00 0.00 H new ATOM 609 N LEU A 45 3.281 4.878 -1.692 1.00 0.00 N ATOM 610 CA LEU A 45 2.568 4.775 -0.423 1.00 0.00 C ATOM 611 C LEU A 45 3.526 4.928 0.754 1.00 0.00 C ATOM 612 O LEU A 45 3.150 5.432 1.812 1.00 0.00 O ATOM 613 CB LEU A 45 1.840 3.433 -0.332 1.00 0.00 C ATOM 614 CG LEU A 45 0.571 3.299 -1.174 1.00 0.00 C ATOM 615 CD1 LEU A 45 0.076 1.861 -1.169 1.00 0.00 C ATOM 616 CD2 LEU A 45 -0.511 4.239 -0.662 1.00 0.00 C ATOM 0 H LEU A 45 3.733 4.015 -1.993 1.00 0.00 H new ATOM 0 HA LEU A 45 1.836 5.582 -0.379 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.533 2.646 -0.628 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.580 3.253 0.711 1.00 0.00 H new ATOM 0 HG LEU A 45 0.809 3.576 -2.201 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.828 1.785 -1.773 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.846 1.210 -1.584 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.145 1.556 -0.146 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.407 4.130 -1.273 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.746 3.993 0.374 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.156 5.268 -0.719 1.00 0.00 H new ATOM 628 N VAL A 46 4.767 4.492 0.561 1.00 0.00 N ATOM 629 CA VAL A 46 5.780 4.583 1.605 1.00 0.00 C ATOM 630 C VAL A 46 5.750 5.949 2.282 1.00 0.00 C ATOM 631 O VAL A 46 5.986 6.975 1.645 1.00 0.00 O ATOM 632 CB VAL A 46 7.191 4.333 1.041 1.00 0.00 C ATOM 633 CG1 VAL A 46 7.442 5.208 -0.178 1.00 0.00 C ATOM 634 CG2 VAL A 46 8.244 4.582 2.111 1.00 0.00 C ATOM 0 H VAL A 46 5.095 4.072 -0.309 1.00 0.00 H new ATOM 0 HA VAL A 46 5.548 3.811 2.339 1.00 0.00 H new ATOM 0 HB VAL A 46 7.260 3.290 0.731 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.444 5.017 -0.563 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.707 4.977 -0.949 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.355 6.257 0.103 1.00 0.00 H new ATOM 0 HG21 VAL A 46 9.235 4.401 1.695 1.00 0.00 H new ATOM 0 HG22 VAL A 46 8.178 5.615 2.454 1.00 0.00 H new ATOM 0 HG23 VAL A 46 8.075 3.909 2.952 1.00 0.00 H new ATOM 644 N GLY A 47 5.458 5.954 3.580 1.00 0.00 N ATOM 645 CA GLY A 47 5.402 7.200 4.322 1.00 0.00 C ATOM 646 C GLY A 47 4.068 7.904 4.175 1.00 0.00 C ATOM 647 O GLY A 47 3.996 9.131 4.238 1.00 0.00 O ATOM 0 H GLY A 47 5.260 5.118 4.130 1.00 0.00 H new ATOM 0 HA2 GLY A 47 5.589 7.000 5.377 1.00 0.00 H new ATOM 0 HA3 GLY A 47 6.198 7.860 3.977 1.00 0.00 H new ATOM 651 N ARG A 48 3.009 7.126 3.977 1.00 0.00 N ATOM 652 CA ARG A 48 1.671 7.682 3.818 1.00 0.00 C ATOM 653 C ARG A 48 0.641 6.849 4.576 1.00 0.00 C ATOM 654 O ARG A 48 0.973 5.825 5.172 1.00 0.00 O ATOM 655 CB ARG A 48 1.297 7.750 2.336 1.00 0.00 C ATOM 656 CG ARG A 48 2.344 8.436 1.474 1.00 0.00 C ATOM 657 CD ARG A 48 1.784 8.817 0.113 1.00 0.00 C ATOM 658 NE ARG A 48 2.774 9.498 -0.716 1.00 0.00 N ATOM 659 CZ ARG A 48 3.066 10.789 -0.601 1.00 0.00 C ATOM 660 NH1 ARG A 48 2.446 11.534 0.304 1.00 0.00 N ATOM 661 NH2 ARG A 48 3.979 11.337 -1.392 1.00 0.00 N ATOM 0 H ARG A 48 3.052 6.108 3.923 1.00 0.00 H new ATOM 0 HA ARG A 48 1.673 8.690 4.232 1.00 0.00 H new ATOM 0 HB2 ARG A 48 1.138 6.738 1.963 1.00 0.00 H new ATOM 0 HB3 ARG A 48 0.350 8.280 2.233 1.00 0.00 H new ATOM 0 HG2 ARG A 48 2.706 9.329 1.982 1.00 0.00 H new ATOM 0 HG3 ARG A 48 3.200 7.774 1.344 1.00 0.00 H new ATOM 0 HD2 ARG A 48 1.437 7.920 -0.400 1.00 0.00 H new ATOM 0 HD3 ARG A 48 0.917 9.464 0.246 1.00 0.00 H new ATOM 0 HE ARG A 48 3.269 8.953 -1.422 1.00 0.00 H new ATOM 0 HH11 ARG A 48 1.743 11.116 0.914 1.00 0.00 H new ATOM 0 HH12 ARG A 48 2.672 12.525 0.390 1.00 0.00 H new ATOM 0 HH21 ARG A 48 4.458 10.767 -2.089 1.00 0.00 H new ATOM 0 HH22 ARG A 48 4.202 12.328 -1.303 1.00 0.00 H new ATOM 675 N GLY A 49 -0.611 7.296 4.548 1.00 0.00 N ATOM 676 CA GLY A 49 -1.669 6.581 5.236 1.00 0.00 C ATOM 677 C GLY A 49 -2.341 5.548 4.353 1.00 0.00 C ATOM 678 O GLY A 49 -3.559 5.571 4.174 1.00 0.00 O ATOM 0 H GLY A 49 -0.911 8.141 4.061 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -1.257 6.089 6.117 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.415 7.293 5.589 1.00 0.00 H new ATOM 682 N PHE A 50 -1.545 4.641 3.797 1.00 0.00 N ATOM 683 CA PHE A 50 -2.069 3.597 2.924 1.00 0.00 C ATOM 684 C PHE A 50 -3.108 2.749 3.654 1.00 0.00 C ATOM 685 O PHE A 50 -3.116 2.679 4.883 1.00 0.00 O ATOM 686 CB PHE A 50 -0.932 2.707 2.418 1.00 0.00 C ATOM 687 CG PHE A 50 -0.252 1.927 3.507 1.00 0.00 C ATOM 688 CD1 PHE A 50 0.816 2.471 4.203 1.00 0.00 C ATOM 689 CD2 PHE A 50 -0.679 0.650 3.833 1.00 0.00 C ATOM 690 CE1 PHE A 50 1.444 1.757 5.205 1.00 0.00 C ATOM 691 CE2 PHE A 50 -0.054 -0.069 4.835 1.00 0.00 C ATOM 692 CZ PHE A 50 1.009 0.484 5.521 1.00 0.00 C ATOM 0 H PHE A 50 -0.535 4.608 3.935 1.00 0.00 H new ATOM 0 HA PHE A 50 -2.551 4.078 2.073 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -1.327 2.012 1.677 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -0.193 3.328 1.911 1.00 0.00 H new ATOM 0 HD1 PHE A 50 1.161 3.465 3.959 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.509 0.211 3.299 1.00 0.00 H new ATOM 0 HE1 PHE A 50 2.274 2.193 5.741 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -0.397 -1.063 5.081 1.00 0.00 H new ATOM 0 HZ PHE A 50 1.499 -0.077 6.303 1.00 0.00 H new ATOM 702 N LEU A 51 -3.983 2.107 2.887 1.00 0.00 N ATOM 703 CA LEU A 51 -5.027 1.264 3.459 1.00 0.00 C ATOM 704 C LEU A 51 -4.674 -0.213 3.315 1.00 0.00 C ATOM 705 O LEU A 51 -3.585 -0.561 2.857 1.00 0.00 O ATOM 706 CB LEU A 51 -6.368 1.548 2.781 1.00 0.00 C ATOM 707 CG LEU A 51 -6.766 3.021 2.672 1.00 0.00 C ATOM 708 CD1 LEU A 51 -6.160 3.647 1.426 1.00 0.00 C ATOM 709 CD2 LEU A 51 -8.281 3.164 2.660 1.00 0.00 C ATOM 0 H LEU A 51 -3.990 2.154 1.868 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.107 1.498 4.521 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.342 1.124 1.777 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -7.149 1.021 3.329 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.378 3.548 3.544 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -6.454 4.695 1.365 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -5.073 3.577 1.476 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -6.518 3.118 0.542 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.546 4.218 2.582 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.691 2.623 1.807 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.693 2.754 3.582 1.00 0.00 H new ATOM 721 N THR A 52 -5.603 -1.079 3.707 1.00 0.00 N ATOM 722 CA THR A 52 -5.391 -2.519 3.620 1.00 0.00 C ATOM 723 C THR A 52 -6.597 -3.215 2.999 1.00 0.00 C ATOM 724 O THR A 52 -7.596 -3.464 3.673 1.00 0.00 O ATOM 725 CB THR A 52 -5.117 -3.131 5.007 1.00 0.00 C ATOM 726 OG1 THR A 52 -6.128 -2.718 5.933 1.00 0.00 O ATOM 727 CG2 THR A 52 -3.748 -2.712 5.522 1.00 0.00 C ATOM 0 H THR A 52 -6.510 -0.808 4.088 1.00 0.00 H new ATOM 0 HA THR A 52 -4.519 -2.673 2.985 1.00 0.00 H new ATOM 0 HB THR A 52 -5.135 -4.217 4.911 1.00 0.00 H new ATOM 0 HG1 THR A 52 -7.011 -2.813 5.517 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.577 -3.156 6.503 1.00 0.00 H new ATOM 0 HG22 THR A 52 -2.979 -3.053 4.830 1.00 0.00 H new ATOM 0 HG23 THR A 52 -3.707 -1.626 5.603 1.00 0.00 H new ATOM 735 N GLU A 53 -6.495 -3.528 1.711 1.00 0.00 N ATOM 736 CA GLU A 53 -7.579 -4.197 1.001 1.00 0.00 C ATOM 737 C GLU A 53 -7.595 -5.690 1.314 1.00 0.00 C ATOM 738 O GLU A 53 -6.623 -6.236 1.836 1.00 0.00 O ATOM 739 CB GLU A 53 -7.438 -3.982 -0.508 1.00 0.00 C ATOM 740 CG GLU A 53 -8.768 -3.898 -1.238 1.00 0.00 C ATOM 741 CD GLU A 53 -8.611 -3.961 -2.745 1.00 0.00 C ATOM 742 OE1 GLU A 53 -7.625 -3.397 -3.262 1.00 0.00 O ATOM 743 OE2 GLU A 53 -9.475 -4.574 -3.406 1.00 0.00 O ATOM 0 H GLU A 53 -5.674 -3.329 1.139 1.00 0.00 H new ATOM 0 HA GLU A 53 -8.521 -3.764 1.337 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -6.878 -3.064 -0.685 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.853 -4.799 -0.930 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -9.411 -4.714 -0.909 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -9.269 -2.969 -0.967 1.00 0.00 H new ATOM 750 N ARG A 54 -8.706 -6.345 0.991 1.00 0.00 N ATOM 751 CA ARG A 54 -8.850 -7.774 1.239 1.00 0.00 C ATOM 752 C ARG A 54 -7.508 -8.488 1.102 1.00 0.00 C ATOM 753 O ARG A 54 -6.939 -8.955 2.089 1.00 0.00 O ATOM 754 CB ARG A 54 -9.864 -8.382 0.268 1.00 0.00 C ATOM 755 CG ARG A 54 -11.276 -7.849 0.450 1.00 0.00 C ATOM 756 CD ARG A 54 -11.585 -6.740 -0.543 1.00 0.00 C ATOM 757 NE ARG A 54 -12.522 -5.761 0.004 1.00 0.00 N ATOM 758 CZ ARG A 54 -13.309 -4.998 -0.746 1.00 0.00 C ATOM 759 NH1 ARG A 54 -13.272 -5.101 -2.068 1.00 0.00 N ATOM 760 NH2 ARG A 54 -14.134 -4.131 -0.175 1.00 0.00 N ATOM 0 H ARG A 54 -9.519 -5.908 0.557 1.00 0.00 H new ATOM 0 HA ARG A 54 -9.210 -7.905 2.260 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -9.539 -8.185 -0.754 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.874 -9.464 0.397 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -11.992 -8.661 0.324 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -11.396 -7.473 1.466 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -10.660 -6.238 -0.825 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -12.003 -7.173 -1.452 1.00 0.00 H new ATOM 0 HE ARG A 54 -12.574 -5.658 1.017 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -12.638 -5.767 -2.510 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -13.877 -4.514 -2.642 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -14.165 -4.049 0.841 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -14.738 -3.546 -0.752 1.00 0.00 H new ATOM 774 N ASP A 55 -7.009 -8.568 -0.126 1.00 0.00 N ATOM 775 CA ASP A 55 -5.734 -9.224 -0.393 1.00 0.00 C ATOM 776 C ASP A 55 -4.789 -8.291 -1.142 1.00 0.00 C ATOM 777 O ASP A 55 -3.905 -8.741 -1.872 1.00 0.00 O ATOM 778 CB ASP A 55 -5.954 -10.504 -1.200 1.00 0.00 C ATOM 779 CG ASP A 55 -4.872 -11.537 -0.955 1.00 0.00 C ATOM 780 OD1 ASP A 55 -4.887 -12.166 0.124 1.00 0.00 O ATOM 781 OD2 ASP A 55 -4.010 -11.716 -1.840 1.00 0.00 O ATOM 0 H ASP A 55 -7.468 -8.187 -0.953 1.00 0.00 H new ATOM 0 HA ASP A 55 -5.278 -9.481 0.563 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -6.924 -10.930 -0.943 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -5.985 -10.260 -2.262 1.00 0.00 H new ATOM 786 N ASP A 56 -4.982 -6.990 -0.958 1.00 0.00 N ATOM 787 CA ASP A 56 -4.146 -5.992 -1.617 1.00 0.00 C ATOM 788 C ASP A 56 -4.159 -4.677 -0.844 1.00 0.00 C ATOM 789 O ASP A 56 -4.955 -4.495 0.078 1.00 0.00 O ATOM 790 CB ASP A 56 -4.626 -5.760 -3.050 1.00 0.00 C ATOM 791 CG ASP A 56 -4.295 -6.921 -3.967 1.00 0.00 C ATOM 792 OD1 ASP A 56 -5.070 -7.900 -3.988 1.00 0.00 O ATOM 793 OD2 ASP A 56 -3.260 -6.852 -4.663 1.00 0.00 O ATOM 0 H ASP A 56 -5.710 -6.601 -0.358 1.00 0.00 H new ATOM 0 HA ASP A 56 -3.123 -6.369 -1.641 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -5.704 -5.599 -3.047 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -4.169 -4.851 -3.440 1.00 0.00 H new ATOM 798 N ILE A 57 -3.271 -3.765 -1.224 1.00 0.00 N ATOM 799 CA ILE A 57 -3.180 -2.467 -0.567 1.00 0.00 C ATOM 800 C ILE A 57 -3.576 -1.341 -1.516 1.00 0.00 C ATOM 801 O ILE A 57 -3.551 -1.505 -2.736 1.00 0.00 O ATOM 802 CB ILE A 57 -1.758 -2.202 -0.039 1.00 0.00 C ATOM 803 CG1 ILE A 57 -0.729 -2.417 -1.151 1.00 0.00 C ATOM 804 CG2 ILE A 57 -1.457 -3.103 1.150 1.00 0.00 C ATOM 805 CD1 ILE A 57 0.654 -1.914 -0.800 1.00 0.00 C ATOM 0 H ILE A 57 -2.604 -3.901 -1.984 1.00 0.00 H new ATOM 0 HA ILE A 57 -3.873 -2.490 0.274 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.697 -1.165 0.291 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.672 -3.481 -1.382 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -1.072 -1.913 -2.055 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -0.448 -2.903 1.512 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.174 -2.905 1.947 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.533 -4.146 0.844 1.00 0.00 H new ATOM 0 HD11 ILE A 57 1.331 -2.099 -1.634 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.612 -0.844 -0.598 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.017 -2.436 0.085 1.00 0.00 H new ATOM 817 N LEU A 58 -3.939 -0.196 -0.948 1.00 0.00 N ATOM 818 CA LEU A 58 -4.339 0.959 -1.743 1.00 0.00 C ATOM 819 C LEU A 58 -4.001 2.260 -1.022 1.00 0.00 C ATOM 820 O LEU A 58 -3.658 2.256 0.161 1.00 0.00 O ATOM 821 CB LEU A 58 -5.838 0.903 -2.043 1.00 0.00 C ATOM 822 CG LEU A 58 -6.344 -0.381 -2.700 1.00 0.00 C ATOM 823 CD1 LEU A 58 -7.801 -0.627 -2.340 1.00 0.00 C ATOM 824 CD2 LEU A 58 -6.170 -0.312 -4.210 1.00 0.00 C ATOM 0 H LEU A 58 -3.964 -0.043 0.060 1.00 0.00 H new ATOM 0 HA LEU A 58 -3.786 0.931 -2.682 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -6.381 1.047 -1.109 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -6.090 1.742 -2.691 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.753 -1.216 -2.324 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -8.144 -1.545 -2.817 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -7.898 -0.722 -1.258 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.408 0.210 -2.686 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.536 -1.235 -4.661 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -6.735 0.533 -4.603 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -5.114 -0.185 -4.449 1.00 0.00 H new ATOM 836 N CYS A 59 -4.102 3.373 -1.741 1.00 0.00 N ATOM 837 CA CYS A 59 -3.809 4.682 -1.170 1.00 0.00 C ATOM 838 C CYS A 59 -5.096 5.428 -0.831 1.00 0.00 C ATOM 839 O CYS A 59 -6.163 5.160 -1.384 1.00 0.00 O ATOM 840 CB CYS A 59 -2.968 5.510 -2.144 1.00 0.00 C ATOM 841 SG CYS A 59 -3.884 6.091 -3.608 1.00 0.00 S ATOM 0 H CYS A 59 -4.385 3.394 -2.721 1.00 0.00 H new ATOM 0 HA CYS A 59 -3.244 4.531 -0.250 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -2.564 6.373 -1.615 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.119 4.912 -2.474 1.00 0.00 H new ATOM 0 HG CYS A 59 -3.255 5.727 -4.686 1.00 0.00 H new ATOM 846 N PRO A 60 -4.996 6.388 0.100 1.00 0.00 N ATOM 847 CA PRO A 60 -6.142 7.193 0.534 1.00 0.00 C ATOM 848 C PRO A 60 -6.941 7.745 -0.642 1.00 0.00 C ATOM 849 O PRO A 60 -8.165 7.863 -0.573 1.00 0.00 O ATOM 850 CB PRO A 60 -5.495 8.334 1.323 1.00 0.00 C ATOM 851 CG PRO A 60 -4.205 7.773 1.811 1.00 0.00 C ATOM 852 CD PRO A 60 -3.756 6.762 0.801 1.00 0.00 C ATOM 0 HA PRO A 60 -6.856 6.607 1.113 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -5.333 9.209 0.693 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -6.128 8.651 2.152 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -3.461 8.561 1.925 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -4.332 7.310 2.790 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -3.020 7.182 0.115 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -3.291 5.899 1.278 1.00 0.00 H new ATOM 860 N ASP A 61 -6.242 8.080 -1.721 1.00 0.00 N ATOM 861 CA ASP A 61 -6.887 8.618 -2.913 1.00 0.00 C ATOM 862 C ASP A 61 -7.829 7.590 -3.532 1.00 0.00 C ATOM 863 O ASP A 61 -8.893 7.937 -4.045 1.00 0.00 O ATOM 864 CB ASP A 61 -5.836 9.047 -3.938 1.00 0.00 C ATOM 865 CG ASP A 61 -6.361 10.092 -4.903 1.00 0.00 C ATOM 866 OD1 ASP A 61 -7.027 9.710 -5.887 1.00 0.00 O ATOM 867 OD2 ASP A 61 -6.103 11.293 -4.674 1.00 0.00 O ATOM 0 H ASP A 61 -5.229 7.988 -1.795 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.472 9.489 -2.618 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -4.965 9.443 -3.417 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -5.502 8.174 -4.499 1.00 0.00 H new ATOM 872 N CYS A 62 -7.430 6.323 -3.481 1.00 0.00 N ATOM 873 CA CYS A 62 -8.237 5.244 -4.037 1.00 0.00 C ATOM 874 C CYS A 62 -9.212 4.702 -2.996 1.00 0.00 C ATOM 875 O CYS A 62 -10.417 4.632 -3.235 1.00 0.00 O ATOM 876 CB CYS A 62 -7.337 4.116 -4.545 1.00 0.00 C ATOM 877 SG CYS A 62 -6.261 4.593 -5.935 1.00 0.00 S ATOM 0 H CYS A 62 -6.552 6.019 -3.060 1.00 0.00 H new ATOM 0 HA CYS A 62 -8.811 5.646 -4.872 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.715 3.763 -3.722 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.962 3.278 -4.854 1.00 0.00 H new ATOM 0 HG CYS A 62 -5.222 5.229 -5.481 1.00 0.00 H new ATOM 882 N GLY A 63 -8.681 4.318 -1.839 1.00 0.00 N ATOM 883 CA GLY A 63 -9.518 3.787 -0.779 1.00 0.00 C ATOM 884 C GLY A 63 -10.676 4.705 -0.440 1.00 0.00 C ATOM 885 O GLY A 63 -11.818 4.260 -0.327 1.00 0.00 O ATOM 0 H GLY A 63 -7.687 4.365 -1.617 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -9.906 2.814 -1.080 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -8.912 3.627 0.113 1.00 0.00 H new