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= -0.586 USER MOD Set 1.2: A 41 CYS SG : rot -53:sc= -0.528 USER MOD Set 1.3: A 59 CYS SG : rot -130:sc= 0.288 USER MOD Set 1.4: A 62 CYS SG : rot 83:sc= -1.03 USER MOD Set 2.1: A 32 HIS : no HD1:sc= 0.0314 X(o=-0.63,f=-0.84) USER MOD Set 2.2: A 35 CYS SG : rot 131:sc= -0.658 USER MOD Single : A 25 SER OG : rot 37:sc= 0.087 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 ASN : amide:sc= -1.48 X(o=-1.5,f=-1.1) USER MOD Single : A 37 ASN : amide:sc= -1.56! K(o=-1.6!,f=-4.2) USER MOD Single : A 39 LYS NZ :NH3+ -146:sc= 0.496 (180deg=0.088) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc=-0.00559 USER MOD Single : A 52 THR OG1 : rot 47:sc= 0.62 USER MOD ----------------------------------------------------------------- ATOM 272 N ILE A 24 9.194 -1.233 4.359 1.00 0.00 N ATOM 273 CA ILE A 24 7.869 -1.105 4.952 1.00 0.00 C ATOM 274 C ILE A 24 7.450 -2.397 5.645 1.00 0.00 C ATOM 275 O ILE A 24 7.496 -3.475 5.053 1.00 0.00 O ATOM 276 CB ILE A 24 6.811 -0.738 3.894 1.00 0.00 C ATOM 277 CG1 ILE A 24 7.317 0.405 3.011 1.00 0.00 C ATOM 278 CG2 ILE A 24 5.501 -0.356 4.565 1.00 0.00 C ATOM 279 CD1 ILE A 24 7.368 1.740 3.722 1.00 0.00 C ATOM 0 HA ILE A 24 7.929 -0.303 5.688 1.00 0.00 H new ATOM 0 HB ILE A 24 6.632 -1.608 3.263 1.00 0.00 H new ATOM 0 HG12 ILE A 24 8.314 0.158 2.647 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.671 0.492 2.137 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.764 -0.099 3.804 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.136 -1.196 5.155 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.663 0.502 5.217 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.736 2.504 3.036 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.368 2.009 4.063 1.00 0.00 H new ATOM 0 HD13 ILE A 24 8.037 1.670 4.580 1.00 0.00 H new ATOM 291 N SER A 25 7.039 -2.280 6.904 1.00 0.00 N ATOM 292 CA SER A 25 6.614 -3.439 7.680 1.00 0.00 C ATOM 293 C SER A 25 5.184 -3.262 8.181 1.00 0.00 C ATOM 294 O SER A 25 4.868 -2.286 8.862 1.00 0.00 O ATOM 295 CB SER A 25 7.557 -3.661 8.864 1.00 0.00 C ATOM 296 OG SER A 25 7.782 -2.453 9.570 1.00 0.00 O ATOM 0 H SER A 25 6.991 -1.394 7.408 1.00 0.00 H new ATOM 0 HA SER A 25 6.648 -4.313 7.029 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.132 -4.405 9.537 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.507 -4.060 8.507 1.00 0.00 H new ATOM 0 HG SER A 25 6.957 -1.925 9.586 1.00 0.00 H new ATOM 302 N PHE A 26 4.322 -4.214 7.838 1.00 0.00 N ATOM 303 CA PHE A 26 2.924 -4.164 8.251 1.00 0.00 C ATOM 304 C PHE A 26 2.615 -5.267 9.259 1.00 0.00 C ATOM 305 O PHE A 26 3.428 -6.164 9.481 1.00 0.00 O ATOM 306 CB PHE A 26 2.005 -4.297 7.035 1.00 0.00 C ATOM 307 CG PHE A 26 0.544 -4.248 7.379 1.00 0.00 C ATOM 308 CD1 PHE A 26 -0.035 -3.075 7.833 1.00 0.00 C ATOM 309 CD2 PHE A 26 -0.250 -5.376 7.248 1.00 0.00 C ATOM 310 CE1 PHE A 26 -1.380 -3.026 8.151 1.00 0.00 C ATOM 311 CE2 PHE A 26 -1.595 -5.333 7.563 1.00 0.00 C ATOM 312 CZ PHE A 26 -2.160 -4.157 8.016 1.00 0.00 C ATOM 0 H PHE A 26 4.567 -5.029 7.275 1.00 0.00 H new ATOM 0 HA PHE A 26 2.747 -3.200 8.728 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.231 -3.497 6.330 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.219 -5.238 6.529 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.571 -2.188 7.940 1.00 0.00 H new ATOM 0 HD2 PHE A 26 0.187 -6.299 6.896 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.819 -2.105 8.504 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.204 -6.218 7.455 1.00 0.00 H new ATOM 0 HZ PHE A 26 -3.211 -4.122 8.264 1.00 0.00 H new ATOM 322 N GLU A 27 1.435 -5.192 9.866 1.00 0.00 N ATOM 323 CA GLU A 27 1.019 -6.183 10.852 1.00 0.00 C ATOM 324 C GLU A 27 1.574 -7.562 10.504 1.00 0.00 C ATOM 325 O GLU A 27 2.170 -8.232 11.347 1.00 0.00 O ATOM 326 CB GLU A 27 -0.507 -6.243 10.936 1.00 0.00 C ATOM 327 CG GLU A 27 -1.137 -4.970 11.476 1.00 0.00 C ATOM 328 CD GLU A 27 -2.630 -5.107 11.701 1.00 0.00 C ATOM 329 OE1 GLU A 27 -3.025 -5.839 12.632 1.00 0.00 O ATOM 330 OE2 GLU A 27 -3.404 -4.482 10.946 1.00 0.00 O ATOM 0 H GLU A 27 0.750 -4.456 9.693 1.00 0.00 H new ATOM 0 HA GLU A 27 1.417 -5.883 11.821 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.910 -6.445 9.943 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.795 -7.079 11.573 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.655 -4.701 12.416 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -0.952 -4.153 10.778 1.00 0.00 H new ATOM 337 N GLU A 28 1.374 -7.977 9.258 1.00 0.00 N ATOM 338 CA GLU A 28 1.853 -9.276 8.799 1.00 0.00 C ATOM 339 C GLU A 28 2.590 -9.146 7.470 1.00 0.00 C ATOM 340 O GLU A 28 3.657 -9.729 7.280 1.00 0.00 O ATOM 341 CB GLU A 28 0.684 -10.253 8.654 1.00 0.00 C ATOM 342 CG GLU A 28 -0.074 -10.492 9.949 1.00 0.00 C ATOM 343 CD GLU A 28 -0.922 -11.749 9.905 1.00 0.00 C ATOM 344 OE1 GLU A 28 -0.344 -12.854 9.845 1.00 0.00 O ATOM 345 OE2 GLU A 28 -2.165 -11.626 9.930 1.00 0.00 O ATOM 0 H GLU A 28 0.884 -7.433 8.548 1.00 0.00 H new ATOM 0 HA GLU A 28 2.549 -9.662 9.544 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -0.008 -9.870 7.904 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.062 -11.206 8.283 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.636 -10.566 10.773 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.714 -9.634 10.155 1.00 0.00 H new ATOM 352 N ARG A 29 2.011 -8.378 6.552 1.00 0.00 N ATOM 353 CA ARG A 29 2.611 -8.172 5.239 1.00 0.00 C ATOM 354 C ARG A 29 3.765 -7.177 5.319 1.00 0.00 C ATOM 355 O ARG A 29 3.969 -6.530 6.346 1.00 0.00 O ATOM 356 CB ARG A 29 1.560 -7.672 4.247 1.00 0.00 C ATOM 357 CG ARG A 29 0.762 -8.787 3.591 1.00 0.00 C ATOM 358 CD ARG A 29 0.279 -8.386 2.206 1.00 0.00 C ATOM 359 NE ARG A 29 -0.740 -9.300 1.696 1.00 0.00 N ATOM 360 CZ ARG A 29 -1.013 -9.450 0.405 1.00 0.00 C ATOM 361 NH1 ARG A 29 -0.346 -8.750 -0.502 1.00 0.00 N ATOM 362 NH2 ARG A 29 -1.954 -10.301 0.019 1.00 0.00 N ATOM 0 H ARG A 29 1.127 -7.888 6.693 1.00 0.00 H new ATOM 0 HA ARG A 29 3.002 -9.128 4.892 1.00 0.00 H new ATOM 0 HB2 ARG A 29 0.874 -7.002 4.765 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.054 -7.086 3.472 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.379 -9.683 3.517 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -0.094 -9.040 4.217 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.126 -7.375 2.242 1.00 0.00 H new ATOM 0 HD3 ARG A 29 1.125 -8.366 1.519 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.271 -9.853 2.368 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.379 -8.095 -0.209 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -0.557 -8.867 -1.493 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.469 -10.841 0.714 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.163 -10.415 -0.973 1.00 0.00 H new ATOM 376 N GLN A 30 4.516 -7.061 4.229 1.00 0.00 N ATOM 377 CA GLN A 30 5.650 -6.146 4.176 1.00 0.00 C ATOM 378 C GLN A 30 5.949 -5.731 2.739 1.00 0.00 C ATOM 379 O GLN A 30 5.401 -6.296 1.793 1.00 0.00 O ATOM 380 CB GLN A 30 6.887 -6.796 4.800 1.00 0.00 C ATOM 381 CG GLN A 30 6.623 -7.427 6.158 1.00 0.00 C ATOM 382 CD GLN A 30 7.890 -7.917 6.829 1.00 0.00 C ATOM 383 OE1 GLN A 30 8.273 -7.427 7.892 1.00 0.00 O ATOM 384 NE2 GLN A 30 8.549 -8.891 6.212 1.00 0.00 N ATOM 0 H GLN A 30 4.360 -7.589 3.371 1.00 0.00 H new ATOM 0 HA GLN A 30 5.391 -5.254 4.746 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.267 -7.560 4.122 1.00 0.00 H new ATOM 0 HB3 GLN A 30 7.669 -6.044 4.904 1.00 0.00 H new ATOM 0 HG2 GLN A 30 6.133 -6.699 6.804 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.933 -8.262 6.038 1.00 0.00 H new ATOM 0 HE21 GLN A 30 8.196 -9.268 5.333 1.00 0.00 H new ATOM 0 HE22 GLN A 30 9.408 -9.262 6.618 1.00 0.00 H new ATOM 393 N TRP A 31 6.822 -4.742 2.584 1.00 0.00 N ATOM 394 CA TRP A 31 7.193 -4.251 1.262 1.00 0.00 C ATOM 395 C TRP A 31 8.486 -3.446 1.323 1.00 0.00 C ATOM 396 O TRP A 31 9.109 -3.333 2.380 1.00 0.00 O ATOM 397 CB TRP A 31 6.069 -3.392 0.680 1.00 0.00 C ATOM 398 CG TRP A 31 4.792 -4.147 0.469 1.00 0.00 C ATOM 399 CD1 TRP A 31 4.418 -4.826 -0.656 1.00 0.00 C ATOM 400 CD2 TRP A 31 3.721 -4.299 1.407 1.00 0.00 C ATOM 401 NE1 TRP A 31 3.178 -5.390 -0.473 1.00 0.00 N ATOM 402 CE2 TRP A 31 2.730 -5.082 0.784 1.00 0.00 C ATOM 403 CE3 TRP A 31 3.504 -3.851 2.712 1.00 0.00 C ATOM 404 CZ2 TRP A 31 1.541 -5.424 1.424 1.00 0.00 C ATOM 405 CZ3 TRP A 31 2.324 -4.191 3.346 1.00 0.00 C ATOM 406 CH2 TRP A 31 1.355 -4.972 2.702 1.00 0.00 C ATOM 0 H TRP A 31 7.286 -4.265 3.357 1.00 0.00 H new ATOM 0 HA TRP A 31 7.354 -5.113 0.614 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.880 -2.552 1.349 1.00 0.00 H new ATOM 0 HB3 TRP A 31 6.397 -2.974 -0.272 1.00 0.00 H new ATOM 0 HD1 TRP A 31 5.009 -4.908 -1.556 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.673 -5.948 -1.162 1.00 0.00 H new ATOM 0 HE3 TRP A 31 4.245 -3.249 3.217 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.792 -6.025 0.929 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 2.146 -3.849 4.355 1.00 0.00 H new ATOM 0 HH2 TRP A 31 0.444 -5.222 3.225 1.00 0.00 H new ATOM 417 N HIS A 32 8.885 -2.887 0.185 1.00 0.00 N ATOM 418 CA HIS A 32 10.105 -2.091 0.111 1.00 0.00 C ATOM 419 C HIS A 32 9.778 -0.604 0.010 1.00 0.00 C ATOM 420 O HIS A 32 8.639 -0.227 -0.262 1.00 0.00 O ATOM 421 CB HIS A 32 10.949 -2.522 -1.089 1.00 0.00 C ATOM 422 CG HIS A 32 11.790 -3.733 -0.825 1.00 0.00 C ATOM 423 ND1 HIS A 32 11.820 -4.826 -1.665 1.00 0.00 N ATOM 424 CD2 HIS A 32 12.637 -4.018 0.191 1.00 0.00 C ATOM 425 CE1 HIS A 32 12.647 -5.732 -1.176 1.00 0.00 C ATOM 426 NE2 HIS A 32 13.157 -5.266 -0.050 1.00 0.00 N ATOM 0 H HIS A 32 8.382 -2.970 -0.698 1.00 0.00 H new ATOM 0 HA HIS A 32 10.675 -2.259 1.025 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.289 -2.725 -1.933 1.00 0.00 H new ATOM 0 HB3 HIS A 32 11.597 -1.696 -1.382 1.00 0.00 H new ATOM 0 HD2 HIS A 32 12.862 -3.382 1.035 1.00 0.00 H new ATOM 0 HE1 HIS A 32 12.869 -6.691 -1.621 1.00 0.00 H new ATOM 0 HE2 HIS A 32 13.828 -5.754 0.544 1.00 0.00 H new ATOM 434 N ASN A 33 10.784 0.235 0.231 1.00 0.00 N ATOM 435 CA ASN A 33 10.603 1.681 0.165 1.00 0.00 C ATOM 436 C ASN A 33 10.107 2.105 -1.214 1.00 0.00 C ATOM 437 O ASN A 33 9.601 3.214 -1.388 1.00 0.00 O ATOM 438 CB ASN A 33 11.916 2.395 0.490 1.00 0.00 C ATOM 439 CG ASN A 33 11.695 3.723 1.188 1.00 0.00 C ATOM 440 OD1 ASN A 33 11.769 4.784 0.567 1.00 0.00 O ATOM 441 ND2 ASN A 33 11.421 3.670 2.486 1.00 0.00 N ATOM 0 H ASN A 33 11.733 -0.061 0.457 1.00 0.00 H new ATOM 0 HA ASN A 33 9.852 1.963 0.903 1.00 0.00 H new ATOM 0 HB2 ASN A 33 12.529 1.753 1.123 1.00 0.00 H new ATOM 0 HB3 ASN A 33 12.474 2.561 -0.432 1.00 0.00 H new ATOM 0 HD21 ASN A 33 11.262 4.531 3.009 1.00 0.00 H new ATOM 0 HD22 ASN A 33 11.370 2.768 2.960 1.00 0.00 H new ATOM 448 N ASP A 34 10.255 1.215 -2.189 1.00 0.00 N ATOM 449 CA ASP A 34 9.821 1.496 -3.552 1.00 0.00 C ATOM 450 C ASP A 34 8.621 0.633 -3.929 1.00 0.00 C ATOM 451 O ASP A 34 7.596 1.141 -4.386 1.00 0.00 O ATOM 452 CB ASP A 34 10.967 1.255 -4.536 1.00 0.00 C ATOM 453 CG ASP A 34 10.494 1.199 -5.975 1.00 0.00 C ATOM 454 OD1 ASP A 34 9.788 2.136 -6.404 1.00 0.00 O ATOM 455 OD2 ASP A 34 10.829 0.219 -6.672 1.00 0.00 O ATOM 0 H ASP A 34 10.672 0.293 -2.061 1.00 0.00 H new ATOM 0 HA ASP A 34 9.523 2.543 -3.603 1.00 0.00 H new ATOM 0 HB2 ASP A 34 11.706 2.050 -4.430 1.00 0.00 H new ATOM 0 HB3 ASP A 34 11.467 0.320 -4.285 1.00 0.00 H new ATOM 460 N CYS A 35 8.755 -0.675 -3.736 1.00 0.00 N ATOM 461 CA CYS A 35 7.683 -1.610 -4.056 1.00 0.00 C ATOM 462 C CYS A 35 6.374 -1.181 -3.400 1.00 0.00 C ATOM 463 O CYS A 35 5.302 -1.298 -3.995 1.00 0.00 O ATOM 464 CB CYS A 35 8.057 -3.022 -3.601 1.00 0.00 C ATOM 465 SG CYS A 35 9.584 -3.667 -4.355 1.00 0.00 S ATOM 0 H CYS A 35 9.596 -1.112 -3.359 1.00 0.00 H new ATOM 0 HA CYS A 35 7.544 -1.609 -5.137 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.171 -3.024 -2.517 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.235 -3.698 -3.837 1.00 0.00 H new ATOM 0 HG CYS A 35 10.352 -4.157 -3.428 1.00 0.00 H new ATOM 470 N PHE A 36 6.468 -0.685 -2.171 1.00 0.00 N ATOM 471 CA PHE A 36 5.292 -0.240 -1.434 1.00 0.00 C ATOM 472 C PHE A 36 4.536 0.833 -2.213 1.00 0.00 C ATOM 473 O PHE A 36 4.794 2.025 -2.057 1.00 0.00 O ATOM 474 CB PHE A 36 5.698 0.301 -0.062 1.00 0.00 C ATOM 475 CG PHE A 36 4.567 0.344 0.925 1.00 0.00 C ATOM 476 CD1 PHE A 36 3.723 -0.744 1.079 1.00 0.00 C ATOM 477 CD2 PHE A 36 4.348 1.472 1.699 1.00 0.00 C ATOM 478 CE1 PHE A 36 2.680 -0.706 1.986 1.00 0.00 C ATOM 479 CE2 PHE A 36 3.307 1.515 2.608 1.00 0.00 C ATOM 480 CZ PHE A 36 2.473 0.424 2.752 1.00 0.00 C ATOM 0 H PHE A 36 7.347 -0.581 -1.664 1.00 0.00 H new ATOM 0 HA PHE A 36 4.633 -1.098 -1.298 1.00 0.00 H new ATOM 0 HB2 PHE A 36 6.498 -0.319 0.342 1.00 0.00 H new ATOM 0 HB3 PHE A 36 6.103 1.306 -0.182 1.00 0.00 H new ATOM 0 HD1 PHE A 36 3.882 -1.631 0.484 1.00 0.00 H new ATOM 0 HD2 PHE A 36 4.998 2.328 1.591 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.028 -1.560 2.095 1.00 0.00 H new ATOM 0 HE2 PHE A 36 3.146 2.401 3.205 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.660 0.454 3.463 1.00 0.00 H new ATOM 490 N ASN A 37 3.600 0.398 -3.051 1.00 0.00 N ATOM 491 CA ASN A 37 2.807 1.320 -3.855 1.00 0.00 C ATOM 492 C ASN A 37 1.367 0.831 -3.982 1.00 0.00 C ATOM 493 O ASN A 37 1.104 -0.372 -3.954 1.00 0.00 O ATOM 494 CB ASN A 37 3.427 1.481 -5.245 1.00 0.00 C ATOM 495 CG ASN A 37 4.927 1.694 -5.187 1.00 0.00 C ATOM 496 OD1 ASN A 37 5.412 2.587 -4.494 1.00 0.00 O ATOM 497 ND2 ASN A 37 5.669 0.871 -5.919 1.00 0.00 N ATOM 0 H ASN A 37 3.373 -0.587 -3.191 1.00 0.00 H new ATOM 0 HA ASN A 37 2.801 2.287 -3.353 1.00 0.00 H new ATOM 0 HB2 ASN A 37 3.211 0.594 -5.841 1.00 0.00 H new ATOM 0 HB3 ASN A 37 2.962 2.327 -5.752 1.00 0.00 H new ATOM 0 HD21 ASN A 37 6.685 0.966 -5.921 1.00 0.00 H new ATOM 0 HD22 ASN A 37 5.223 0.144 -6.479 1.00 0.00 H new ATOM 504 N CYS A 38 0.439 1.771 -4.122 1.00 0.00 N ATOM 505 CA CYS A 38 -0.974 1.437 -4.253 1.00 0.00 C ATOM 506 C CYS A 38 -1.169 0.259 -5.204 1.00 0.00 C ATOM 507 O CYS A 38 -0.254 -0.122 -5.933 1.00 0.00 O ATOM 508 CB CYS A 38 -1.761 2.649 -4.757 1.00 0.00 C ATOM 509 SG CYS A 38 -3.569 2.469 -4.623 1.00 0.00 S ATOM 0 H CYS A 38 0.640 2.771 -4.148 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.347 1.153 -3.269 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.451 3.530 -4.194 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.501 2.830 -5.800 1.00 0.00 H new ATOM 0 HG CYS A 38 -4.111 3.640 -4.466 1.00 0.00 H new ATOM 514 N LYS A 39 -2.369 -0.313 -5.190 1.00 0.00 N ATOM 515 CA LYS A 39 -2.686 -1.446 -6.051 1.00 0.00 C ATOM 516 C LYS A 39 -3.574 -1.014 -7.213 1.00 0.00 C ATOM 517 O LYS A 39 -3.889 -1.811 -8.097 1.00 0.00 O ATOM 518 CB LYS A 39 -3.381 -2.546 -5.245 1.00 0.00 C ATOM 519 CG LYS A 39 -3.391 -3.896 -5.941 1.00 0.00 C ATOM 520 CD LYS A 39 -2.014 -4.538 -5.931 1.00 0.00 C ATOM 521 CE LYS A 39 -1.825 -5.469 -7.119 1.00 0.00 C ATOM 522 NZ LYS A 39 -2.688 -6.679 -7.018 1.00 0.00 N ATOM 0 H LYS A 39 -3.138 -0.010 -4.592 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.752 -1.836 -6.456 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -2.883 -2.648 -4.281 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -4.408 -2.243 -5.043 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -4.105 -4.556 -5.447 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.729 -3.774 -6.970 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -1.249 -3.762 -5.950 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -1.878 -5.096 -5.005 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -2.056 -4.934 -8.040 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -0.780 -5.772 -7.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -2.192 -7.494 -7.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -2.899 -6.872 -6.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -3.576 -6.516 -7.534 1.00 0.00 H new ATOM 536 N LYS A 40 -3.975 0.253 -7.207 1.00 0.00 N ATOM 537 CA LYS A 40 -4.824 0.793 -8.262 1.00 0.00 C ATOM 538 C LYS A 40 -4.076 1.838 -9.082 1.00 0.00 C ATOM 539 O LYS A 40 -4.129 1.833 -10.312 1.00 0.00 O ATOM 540 CB LYS A 40 -6.089 1.410 -7.661 1.00 0.00 C ATOM 541 CG LYS A 40 -7.286 1.376 -8.595 1.00 0.00 C ATOM 542 CD LYS A 40 -8.595 1.394 -7.825 1.00 0.00 C ATOM 543 CE LYS A 40 -8.960 0.008 -7.315 1.00 0.00 C ATOM 544 NZ LYS A 40 -10.078 0.055 -6.333 1.00 0.00 N ATOM 0 H LYS A 40 -3.725 0.926 -6.482 1.00 0.00 H new ATOM 0 HA LYS A 40 -5.105 -0.027 -8.923 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.340 0.880 -6.742 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.883 2.444 -7.386 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -7.247 2.232 -9.269 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.240 0.480 -9.215 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -8.514 2.083 -6.984 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -9.392 1.768 -8.468 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -9.242 -0.626 -8.156 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -8.087 -0.449 -6.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -10.297 -0.909 -6.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -9.800 0.639 -5.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -10.919 0.468 -6.784 1.00 0.00 H new ATOM 558 N CYS A 41 -3.377 2.734 -8.393 1.00 0.00 N ATOM 559 CA CYS A 41 -2.616 3.786 -9.057 1.00 0.00 C ATOM 560 C CYS A 41 -1.118 3.597 -8.835 1.00 0.00 C ATOM 561 O CYS A 41 -0.309 4.426 -9.250 1.00 0.00 O ATOM 562 CB CYS A 41 -3.049 5.160 -8.543 1.00 0.00 C ATOM 563 SG CYS A 41 -2.636 5.464 -6.795 1.00 0.00 S ATOM 0 H CYS A 41 -3.322 2.753 -7.375 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.818 3.725 -10.126 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.579 5.930 -9.155 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -4.126 5.262 -8.674 1.00 0.00 H new ATOM 0 HG CYS A 41 -3.100 4.494 -6.064 1.00 0.00 H new ATOM 568 N SER A 42 -0.757 2.499 -8.178 1.00 0.00 N ATOM 569 CA SER A 42 0.643 2.202 -7.898 1.00 0.00 C ATOM 570 C SER A 42 1.389 3.460 -7.464 1.00 0.00 C ATOM 571 O SER A 42 2.509 3.716 -7.907 1.00 0.00 O ATOM 572 CB SER A 42 1.315 1.597 -9.132 1.00 0.00 C ATOM 573 OG SER A 42 0.908 0.253 -9.327 1.00 0.00 O ATOM 0 H SER A 42 -1.414 1.801 -7.830 1.00 0.00 H new ATOM 0 HA SER A 42 0.679 1.480 -7.083 1.00 0.00 H new ATOM 0 HB2 SER A 42 1.064 2.188 -10.013 1.00 0.00 H new ATOM 0 HB3 SER A 42 2.398 1.639 -9.018 1.00 0.00 H new ATOM 0 HG SER A 42 1.350 -0.110 -10.123 1.00 0.00 H new ATOM 579 N LEU A 43 0.760 4.242 -6.594 1.00 0.00 N ATOM 580 CA LEU A 43 1.363 5.475 -6.098 1.00 0.00 C ATOM 581 C LEU A 43 2.232 5.202 -4.875 1.00 0.00 C ATOM 582 O LEU A 43 2.039 4.209 -4.173 1.00 0.00 O ATOM 583 CB LEU A 43 0.276 6.493 -5.749 1.00 0.00 C ATOM 584 CG LEU A 43 0.716 7.676 -4.886 1.00 0.00 C ATOM 585 CD1 LEU A 43 1.615 8.611 -5.681 1.00 0.00 C ATOM 586 CD2 LEU A 43 -0.495 8.425 -4.350 1.00 0.00 C ATOM 0 H LEU A 43 -0.167 4.045 -6.217 1.00 0.00 H new ATOM 0 HA LEU A 43 1.995 5.884 -6.886 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.141 6.882 -6.678 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.529 5.972 -5.232 1.00 0.00 H new ATOM 0 HG LEU A 43 1.284 7.292 -4.039 1.00 0.00 H new ATOM 0 HD11 LEU A 43 1.918 9.447 -5.051 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.500 8.069 -6.015 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.072 8.988 -6.548 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.163 9.264 -3.738 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.091 8.798 -5.183 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -1.101 7.751 -3.744 1.00 0.00 H new ATOM 598 N SER A 44 3.188 6.091 -4.624 1.00 0.00 N ATOM 599 CA SER A 44 4.088 5.946 -3.486 1.00 0.00 C ATOM 600 C SER A 44 3.314 5.991 -2.172 1.00 0.00 C ATOM 601 O SER A 44 2.706 7.006 -1.831 1.00 0.00 O ATOM 602 CB SER A 44 5.149 7.048 -3.504 1.00 0.00 C ATOM 603 OG SER A 44 6.058 6.898 -2.427 1.00 0.00 O ATOM 0 H SER A 44 3.359 6.920 -5.194 1.00 0.00 H new ATOM 0 HA SER A 44 4.580 4.977 -3.565 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.692 7.019 -4.449 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.666 8.023 -3.443 1.00 0.00 H new ATOM 0 HG SER A 44 6.727 7.613 -2.462 1.00 0.00 H new ATOM 609 N LEU A 45 3.341 4.883 -1.439 1.00 0.00 N ATOM 610 CA LEU A 45 2.643 4.794 -0.161 1.00 0.00 C ATOM 611 C LEU A 45 3.620 4.917 1.004 1.00 0.00 C ATOM 612 O LEU A 45 3.225 5.218 2.130 1.00 0.00 O ATOM 613 CB LEU A 45 1.880 3.472 -0.065 1.00 0.00 C ATOM 614 CG LEU A 45 0.581 3.387 -0.866 1.00 0.00 C ATOM 615 CD1 LEU A 45 0.064 1.956 -0.896 1.00 0.00 C ATOM 616 CD2 LEU A 45 -0.468 4.322 -0.282 1.00 0.00 C ATOM 0 H LEU A 45 3.839 4.034 -1.708 1.00 0.00 H new ATOM 0 HA LEU A 45 1.934 5.620 -0.104 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.540 2.670 -0.395 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.650 3.284 0.984 1.00 0.00 H new ATOM 0 HG LEU A 45 0.788 3.699 -1.890 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.861 1.915 -1.471 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.809 1.310 -1.361 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.126 1.616 0.122 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.386 4.248 -0.865 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.671 4.041 0.751 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.100 5.347 -0.314 1.00 0.00 H new ATOM 628 N VAL A 46 4.898 4.683 0.724 1.00 0.00 N ATOM 629 CA VAL A 46 5.933 4.770 1.747 1.00 0.00 C ATOM 630 C VAL A 46 5.918 6.133 2.429 1.00 0.00 C ATOM 631 O VAL A 46 6.206 7.154 1.806 1.00 0.00 O ATOM 632 CB VAL A 46 7.332 4.521 1.153 1.00 0.00 C ATOM 633 CG1 VAL A 46 7.521 5.323 -0.125 1.00 0.00 C ATOM 634 CG2 VAL A 46 8.411 4.862 2.170 1.00 0.00 C ATOM 0 H VAL A 46 5.241 4.432 -0.203 1.00 0.00 H new ATOM 0 HA VAL A 46 5.716 3.996 2.483 1.00 0.00 H new ATOM 0 HB VAL A 46 7.419 3.463 0.905 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.515 5.134 -0.530 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.769 5.025 -0.856 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.414 6.386 0.093 1.00 0.00 H new ATOM 0 HG21 VAL A 46 9.393 4.680 1.733 1.00 0.00 H new ATOM 0 HG22 VAL A 46 8.328 5.912 2.451 1.00 0.00 H new ATOM 0 HG23 VAL A 46 8.286 4.239 3.055 1.00 0.00 H new ATOM 644 N GLY A 47 5.581 6.142 3.715 1.00 0.00 N ATOM 645 CA GLY A 47 5.535 7.385 4.462 1.00 0.00 C ATOM 646 C GLY A 47 4.192 8.080 4.349 1.00 0.00 C ATOM 647 O GLY A 47 4.107 9.303 4.461 1.00 0.00 O ATOM 0 H GLY A 47 5.339 5.310 4.253 1.00 0.00 H new ATOM 0 HA2 GLY A 47 5.749 7.183 5.512 1.00 0.00 H new ATOM 0 HA3 GLY A 47 6.317 8.052 4.100 1.00 0.00 H new ATOM 651 N ARG A 48 3.141 7.299 4.125 1.00 0.00 N ATOM 652 CA ARG A 48 1.796 7.847 3.994 1.00 0.00 C ATOM 653 C ARG A 48 0.792 7.021 4.792 1.00 0.00 C ATOM 654 O ARG A 48 1.163 6.073 5.483 1.00 0.00 O ATOM 655 CB ARG A 48 1.381 7.890 2.522 1.00 0.00 C ATOM 656 CG ARG A 48 2.390 8.589 1.625 1.00 0.00 C ATOM 657 CD ARG A 48 1.780 8.958 0.282 1.00 0.00 C ATOM 658 NE ARG A 48 1.061 10.227 0.337 1.00 0.00 N ATOM 659 CZ ARG A 48 1.651 11.412 0.230 1.00 0.00 C ATOM 660 NH1 ARG A 48 2.964 11.489 0.061 1.00 0.00 N ATOM 661 NH2 ARG A 48 0.928 12.523 0.290 1.00 0.00 N ATOM 0 H ARG A 48 3.194 6.285 4.030 1.00 0.00 H new ATOM 0 HA ARG A 48 1.804 8.862 4.392 1.00 0.00 H new ATOM 0 HB2 ARG A 48 1.235 6.871 2.165 1.00 0.00 H new ATOM 0 HB3 ARG A 48 0.420 8.398 2.439 1.00 0.00 H new ATOM 0 HG2 ARG A 48 2.756 9.489 2.119 1.00 0.00 H new ATOM 0 HG3 ARG A 48 3.251 7.939 1.469 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.568 9.020 -0.469 1.00 0.00 H new ATOM 0 HD3 ARG A 48 1.098 8.169 -0.035 1.00 0.00 H new ATOM 0 HE ARG A 48 0.049 10.202 0.465 1.00 0.00 H new ATOM 0 HH11 ARG A 48 3.523 10.637 0.013 1.00 0.00 H new ATOM 0 HH12 ARG A 48 3.415 12.400 -0.021 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -0.082 12.468 0.418 1.00 0.00 H new ATOM 0 HH22 ARG A 48 1.383 13.432 0.208 1.00 0.00 H new ATOM 675 N GLY A 49 -0.482 7.389 4.693 1.00 0.00 N ATOM 676 CA GLY A 49 -1.519 6.672 5.411 1.00 0.00 C ATOM 677 C GLY A 49 -2.211 5.635 4.549 1.00 0.00 C ATOM 678 O GLY A 49 -3.440 5.588 4.486 1.00 0.00 O ATOM 0 H GLY A 49 -0.814 8.171 4.128 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -1.082 6.183 6.282 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.257 7.383 5.782 1.00 0.00 H new ATOM 682 N PHE A 50 -1.421 4.801 3.880 1.00 0.00 N ATOM 683 CA PHE A 50 -1.964 3.761 3.014 1.00 0.00 C ATOM 684 C PHE A 50 -3.068 2.984 3.726 1.00 0.00 C ATOM 685 O PHE A 50 -3.217 3.070 4.945 1.00 0.00 O ATOM 686 CB PHE A 50 -0.855 2.805 2.572 1.00 0.00 C ATOM 687 CG PHE A 50 -0.200 2.078 3.712 1.00 0.00 C ATOM 688 CD1 PHE A 50 0.806 2.681 4.449 1.00 0.00 C ATOM 689 CD2 PHE A 50 -0.591 0.791 4.045 1.00 0.00 C ATOM 690 CE1 PHE A 50 1.410 2.014 5.499 1.00 0.00 C ATOM 691 CE2 PHE A 50 0.009 0.120 5.094 1.00 0.00 C ATOM 692 CZ PHE A 50 1.011 0.732 5.821 1.00 0.00 C ATOM 0 H PHE A 50 -0.402 4.825 3.921 1.00 0.00 H new ATOM 0 HA PHE A 50 -2.391 4.241 2.134 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -1.271 2.075 1.877 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -0.097 3.368 2.027 1.00 0.00 H new ATOM 0 HD1 PHE A 50 1.122 3.683 4.201 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.373 0.307 3.479 1.00 0.00 H new ATOM 0 HE1 PHE A 50 2.193 2.495 6.066 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -0.306 -0.882 5.345 1.00 0.00 H new ATOM 0 HZ PHE A 50 1.482 0.209 6.640 1.00 0.00 H new ATOM 702 N LEU A 51 -3.839 2.225 2.955 1.00 0.00 N ATOM 703 CA LEU A 51 -4.931 1.432 3.509 1.00 0.00 C ATOM 704 C LEU A 51 -4.642 -0.060 3.377 1.00 0.00 C ATOM 705 O LEU A 51 -3.561 -0.458 2.941 1.00 0.00 O ATOM 706 CB LEU A 51 -6.245 1.773 2.805 1.00 0.00 C ATOM 707 CG LEU A 51 -6.702 3.229 2.904 1.00 0.00 C ATOM 708 CD1 LEU A 51 -6.118 4.050 1.765 1.00 0.00 C ATOM 709 CD2 LEU A 51 -8.221 3.313 2.901 1.00 0.00 C ATOM 0 H LEU A 51 -3.728 2.142 1.944 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.021 1.674 4.568 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.146 1.515 1.751 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -7.030 1.138 3.216 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.338 3.641 3.845 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -6.454 5.083 1.852 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -5.030 4.017 1.814 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -6.451 3.639 0.812 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.528 4.357 2.972 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.607 2.883 1.977 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.618 2.759 3.752 1.00 0.00 H new ATOM 721 N THR A 52 -5.616 -0.882 3.754 1.00 0.00 N ATOM 722 CA THR A 52 -5.467 -2.330 3.676 1.00 0.00 C ATOM 723 C THR A 52 -6.706 -2.978 3.068 1.00 0.00 C ATOM 724 O THR A 52 -7.715 -3.165 3.747 1.00 0.00 O ATOM 725 CB THR A 52 -5.209 -2.944 5.065 1.00 0.00 C ATOM 726 OG1 THR A 52 -6.242 -2.548 5.975 1.00 0.00 O ATOM 727 CG2 THR A 52 -3.856 -2.509 5.606 1.00 0.00 C ATOM 0 H THR A 52 -6.517 -0.570 4.117 1.00 0.00 H new ATOM 0 HA THR A 52 -4.607 -2.525 3.036 1.00 0.00 H new ATOM 0 HB THR A 52 -5.210 -4.029 4.964 1.00 0.00 H new ATOM 0 HG1 THR A 52 -7.116 -2.664 5.548 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.696 -2.955 6.588 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.070 -2.837 4.926 1.00 0.00 H new ATOM 0 HG23 THR A 52 -3.831 -1.423 5.693 1.00 0.00 H new ATOM 735 N GLU A 53 -6.621 -3.319 1.786 1.00 0.00 N ATOM 736 CA GLU A 53 -7.737 -3.947 1.088 1.00 0.00 C ATOM 737 C GLU A 53 -7.833 -5.429 1.439 1.00 0.00 C ATOM 738 O GLU A 53 -6.933 -5.990 2.063 1.00 0.00 O ATOM 739 CB GLU A 53 -7.580 -3.779 -0.425 1.00 0.00 C ATOM 740 CG GLU A 53 -8.903 -3.718 -1.170 1.00 0.00 C ATOM 741 CD GLU A 53 -9.924 -2.838 -0.476 1.00 0.00 C ATOM 742 OE1 GLU A 53 -9.556 -1.725 -0.047 1.00 0.00 O ATOM 743 OE2 GLU A 53 -11.093 -3.264 -0.362 1.00 0.00 O ATOM 0 H GLU A 53 -5.792 -3.171 1.210 1.00 0.00 H new ATOM 0 HA GLU A 53 -8.656 -3.455 1.408 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.018 -2.867 -0.625 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.991 -4.609 -0.815 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -8.731 -3.342 -2.178 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -9.306 -4.726 -1.270 1.00 0.00 H new ATOM 750 N ARG A 54 -8.933 -6.057 1.033 1.00 0.00 N ATOM 751 CA ARG A 54 -9.149 -7.472 1.306 1.00 0.00 C ATOM 752 C ARG A 54 -7.835 -8.246 1.234 1.00 0.00 C ATOM 753 O ARG A 54 -7.311 -8.695 2.253 1.00 0.00 O ATOM 754 CB ARG A 54 -10.153 -8.057 0.311 1.00 0.00 C ATOM 755 CG ARG A 54 -11.506 -7.366 0.335 1.00 0.00 C ATOM 756 CD ARG A 54 -12.627 -8.323 -0.041 1.00 0.00 C ATOM 757 NE ARG A 54 -12.846 -9.339 0.985 1.00 0.00 N ATOM 758 CZ ARG A 54 -13.948 -10.077 1.065 1.00 0.00 C ATOM 759 NH1 ARG A 54 -14.925 -9.913 0.184 1.00 0.00 N ATOM 760 NH2 ARG A 54 -14.073 -10.982 2.027 1.00 0.00 N ATOM 0 H ARG A 54 -9.687 -5.607 0.514 1.00 0.00 H new ATOM 0 HA ARG A 54 -9.551 -7.565 2.315 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -9.737 -7.989 -0.694 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -10.291 -9.116 0.528 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -11.691 -6.960 1.330 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -11.498 -6.524 -0.357 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -13.547 -7.760 -0.196 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -12.387 -8.809 -0.987 1.00 0.00 H new ATOM 0 HE ARG A 54 -12.113 -9.490 1.678 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -14.832 -9.219 -0.558 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -15.770 -10.481 0.248 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -13.323 -11.112 2.706 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -14.919 -11.548 2.088 1.00 0.00 H new ATOM 774 N ASP A 55 -7.311 -8.399 0.023 1.00 0.00 N ATOM 775 CA ASP A 55 -6.059 -9.118 -0.183 1.00 0.00 C ATOM 776 C ASP A 55 -5.044 -8.245 -0.915 1.00 0.00 C ATOM 777 O ASP A 55 -4.161 -8.750 -1.607 1.00 0.00 O ATOM 778 CB ASP A 55 -6.308 -10.404 -0.973 1.00 0.00 C ATOM 779 CG ASP A 55 -6.610 -11.587 -0.074 1.00 0.00 C ATOM 780 OD1 ASP A 55 -5.869 -11.788 0.910 1.00 0.00 O ATOM 781 OD2 ASP A 55 -7.588 -12.310 -0.355 1.00 0.00 O ATOM 0 H ASP A 55 -7.734 -8.035 -0.831 1.00 0.00 H new ATOM 0 HA ASP A 55 -5.652 -9.375 0.795 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -7.142 -10.250 -1.658 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -5.432 -10.628 -1.582 1.00 0.00 H new ATOM 786 N ASP A 56 -5.179 -6.933 -0.757 1.00 0.00 N ATOM 787 CA ASP A 56 -4.274 -5.989 -1.403 1.00 0.00 C ATOM 788 C ASP A 56 -4.263 -4.655 -0.664 1.00 0.00 C ATOM 789 O ASP A 56 -5.081 -4.420 0.226 1.00 0.00 O ATOM 790 CB ASP A 56 -4.682 -5.775 -2.862 1.00 0.00 C ATOM 791 CG ASP A 56 -4.470 -7.013 -3.710 1.00 0.00 C ATOM 792 OD1 ASP A 56 -3.310 -7.282 -4.088 1.00 0.00 O ATOM 793 OD2 ASP A 56 -5.464 -7.713 -3.996 1.00 0.00 O ATOM 0 H ASP A 56 -5.906 -6.499 -0.188 1.00 0.00 H new ATOM 0 HA ASP A 56 -3.269 -6.409 -1.373 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -5.732 -5.485 -2.904 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -4.106 -4.949 -3.280 1.00 0.00 H new ATOM 798 N ILE A 57 -3.330 -3.785 -1.037 1.00 0.00 N ATOM 799 CA ILE A 57 -3.212 -2.475 -0.409 1.00 0.00 C ATOM 800 C ILE A 57 -3.631 -1.366 -1.369 1.00 0.00 C ATOM 801 O ILE A 57 -3.705 -1.574 -2.581 1.00 0.00 O ATOM 802 CB ILE A 57 -1.773 -2.207 0.070 1.00 0.00 C ATOM 803 CG1 ILE A 57 -0.776 -2.501 -1.053 1.00 0.00 C ATOM 804 CG2 ILE A 57 -1.459 -3.048 1.298 1.00 0.00 C ATOM 805 CD1 ILE A 57 0.638 -2.068 -0.733 1.00 0.00 C ATOM 0 H ILE A 57 -2.645 -3.964 -1.771 1.00 0.00 H new ATOM 0 HA ILE A 57 -3.878 -2.478 0.454 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.686 -1.155 0.342 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.781 -3.571 -1.262 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -1.105 -1.997 -1.962 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -0.439 -2.848 1.625 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.153 -2.795 2.099 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.560 -4.105 1.051 1.00 0.00 H new ATOM 0 HD11 ILE A 57 1.291 -2.307 -1.573 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.657 -0.993 -0.553 1.00 0.00 H new ATOM 0 HD13 ILE A 57 0.986 -2.591 0.157 1.00 0.00 H new ATOM 817 N LEU A 58 -3.903 -0.188 -0.819 1.00 0.00 N ATOM 818 CA LEU A 58 -4.313 0.956 -1.626 1.00 0.00 C ATOM 819 C LEU A 58 -3.956 2.267 -0.933 1.00 0.00 C ATOM 820 O LEU A 58 -3.500 2.273 0.211 1.00 0.00 O ATOM 821 CB LEU A 58 -5.818 0.902 -1.896 1.00 0.00 C ATOM 822 CG LEU A 58 -6.337 -0.382 -2.544 1.00 0.00 C ATOM 823 CD1 LEU A 58 -7.837 -0.517 -2.334 1.00 0.00 C ATOM 824 CD2 LEU A 58 -6.000 -0.405 -4.028 1.00 0.00 C ATOM 0 H LEU A 58 -3.847 0.000 0.182 1.00 0.00 H new ATOM 0 HA LEU A 58 -3.778 0.910 -2.575 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -6.342 1.046 -0.951 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -6.082 1.742 -2.538 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.846 -1.231 -2.068 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -8.189 -1.437 -2.802 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -8.054 -0.547 -1.266 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.346 0.336 -2.783 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.377 -1.326 -4.472 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -6.463 0.451 -4.519 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -4.919 -0.356 -4.156 1.00 0.00 H new ATOM 836 N CYS A 59 -4.170 3.377 -1.632 1.00 0.00 N ATOM 837 CA CYS A 59 -3.873 4.695 -1.084 1.00 0.00 C ATOM 838 C CYS A 59 -5.157 5.428 -0.704 1.00 0.00 C ATOM 839 O CYS A 59 -6.243 5.126 -1.198 1.00 0.00 O ATOM 840 CB CYS A 59 -3.081 5.525 -2.096 1.00 0.00 C ATOM 841 SG CYS A 59 -4.069 6.122 -3.505 1.00 0.00 S ATOM 0 H CYS A 59 -4.548 3.390 -2.579 1.00 0.00 H new ATOM 0 HA CYS A 59 -3.272 4.560 -0.185 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -2.644 6.382 -1.584 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.254 4.924 -2.475 1.00 0.00 H new ATOM 0 HG CYS A 59 -3.459 5.832 -4.616 1.00 0.00 H new ATOM 846 N PRO A 60 -5.030 6.415 0.196 1.00 0.00 N ATOM 847 CA PRO A 60 -6.169 7.211 0.662 1.00 0.00 C ATOM 848 C PRO A 60 -7.033 7.716 -0.488 1.00 0.00 C ATOM 849 O PRO A 60 -8.261 7.723 -0.398 1.00 0.00 O ATOM 850 CB PRO A 60 -5.507 8.385 1.389 1.00 0.00 C ATOM 851 CG PRO A 60 -4.184 7.860 1.829 1.00 0.00 C ATOM 852 CD PRO A 60 -3.766 6.829 0.826 1.00 0.00 C ATOM 0 HA PRO A 60 -6.844 6.629 1.289 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -5.392 9.245 0.729 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -6.106 8.713 2.239 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -3.450 8.663 1.885 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -4.255 7.423 2.825 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -3.071 7.242 0.094 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -3.263 5.988 1.303 1.00 0.00 H new ATOM 860 N ASP A 61 -6.385 8.138 -1.568 1.00 0.00 N ATOM 861 CA ASP A 61 -7.095 8.643 -2.737 1.00 0.00 C ATOM 862 C ASP A 61 -8.034 7.583 -3.303 1.00 0.00 C ATOM 863 O ASP A 61 -9.229 7.826 -3.479 1.00 0.00 O ATOM 864 CB ASP A 61 -6.101 9.087 -3.812 1.00 0.00 C ATOM 865 CG ASP A 61 -6.662 8.948 -5.213 1.00 0.00 C ATOM 866 OD1 ASP A 61 -7.823 9.356 -5.431 1.00 0.00 O ATOM 867 OD2 ASP A 61 -5.941 8.431 -6.092 1.00 0.00 O ATOM 0 H ASP A 61 -5.369 8.140 -1.658 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.690 9.502 -2.426 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -5.822 10.126 -3.637 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -5.191 8.494 -3.728 1.00 0.00 H new ATOM 872 N CYS A 62 -7.487 6.406 -3.587 1.00 0.00 N ATOM 873 CA CYS A 62 -8.275 5.308 -4.134 1.00 0.00 C ATOM 874 C CYS A 62 -9.236 4.753 -3.086 1.00 0.00 C ATOM 875 O CYS A 62 -10.449 4.732 -3.290 1.00 0.00 O ATOM 876 CB CYS A 62 -7.355 4.195 -4.639 1.00 0.00 C ATOM 877 SG CYS A 62 -6.334 4.666 -6.072 1.00 0.00 S ATOM 0 H CYS A 62 -6.500 6.188 -3.447 1.00 0.00 H new ATOM 0 HA CYS A 62 -8.860 5.694 -4.969 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.699 3.884 -3.826 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.962 3.330 -4.908 1.00 0.00 H new ATOM 0 HG CYS A 62 -5.273 5.294 -5.661 1.00 0.00 H new ATOM 882 N GLY A 63 -8.683 4.303 -1.964 1.00 0.00 N ATOM 883 CA GLY A 63 -9.504 3.754 -0.901 1.00 0.00 C ATOM 884 C GLY A 63 -10.695 4.633 -0.575 1.00 0.00 C ATOM 885 O GLY A 63 -11.780 4.136 -0.273 1.00 0.00 O ATOM 0 H GLY A 63 -7.681 4.309 -1.772 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -9.856 2.764 -1.192 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -8.896 3.625 -0.006 1.00 0.00 H new