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 161:sc= -0.4 USER MOD Set 1.2: A 41 CYS SG : rot -48:sc= -1.2 USER MOD Set 1.3: A 59 CYS SG : rot -129:sc= -0.128 USER MOD Set 1.4: A 62 CYS SG : rot 85:sc= -1.69 USER MOD Set 2.1: A 32 HIS : no HD1:sc= -0.0673 X(o=-0.85,f=-0.87) USER MOD Set 2.2: A 35 CYS SG : rot 131:sc= -0.779 USER MOD Single : A 25 SER OG : rot 35:sc= 0.114 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 ASN : amide:sc= -1.83 X(o=-1.8,f=-1.6) USER MOD Single : A 37 ASN : amide:sc= -1.85! C(o=-1.8!,f=-4.9!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0699) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 47:sc= 0.222 USER MOD ----------------------------------------------------------------- ATOM 272 N ILE A 24 9.160 -1.226 4.361 1.00 0.00 N ATOM 273 CA ILE A 24 7.824 -1.096 4.931 1.00 0.00 C ATOM 274 C ILE A 24 7.406 -2.377 5.646 1.00 0.00 C ATOM 275 O ILE A 24 7.418 -3.459 5.060 1.00 0.00 O ATOM 276 CB ILE A 24 6.780 -0.760 3.850 1.00 0.00 C ATOM 277 CG1 ILE A 24 7.252 0.425 3.005 1.00 0.00 C ATOM 278 CG2 ILE A 24 5.434 -0.458 4.491 1.00 0.00 C ATOM 279 CD1 ILE A 24 7.253 1.739 3.754 1.00 0.00 C ATOM 0 HA ILE A 24 7.865 -0.278 5.650 1.00 0.00 H new ATOM 0 HB ILE A 24 6.664 -1.624 3.196 1.00 0.00 H new ATOM 0 HG12 ILE A 24 8.259 0.223 2.641 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.609 0.516 2.130 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.706 -0.222 3.715 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.096 -1.328 5.054 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.535 0.393 5.165 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.599 2.534 3.093 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.242 1.964 4.095 1.00 0.00 H new ATOM 0 HD13 ILE A 24 7.919 1.667 4.614 1.00 0.00 H new ATOM 291 N SER A 25 7.034 -2.245 6.915 1.00 0.00 N ATOM 292 CA SER A 25 6.613 -3.392 7.711 1.00 0.00 C ATOM 293 C SER A 25 5.179 -3.215 8.203 1.00 0.00 C ATOM 294 O SER A 25 4.855 -2.228 8.863 1.00 0.00 O ATOM 295 CB SER A 25 7.552 -3.585 8.903 1.00 0.00 C ATOM 296 OG SER A 25 7.739 -2.370 9.608 1.00 0.00 O ATOM 0 H SER A 25 7.016 -1.356 7.414 1.00 0.00 H new ATOM 0 HA SER A 25 6.655 -4.278 7.077 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.142 -4.339 9.575 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.515 -3.959 8.554 1.00 0.00 H new ATOM 0 HG SER A 25 6.908 -1.851 9.591 1.00 0.00 H new ATOM 302 N PHE A 26 4.325 -4.179 7.875 1.00 0.00 N ATOM 303 CA PHE A 26 2.926 -4.131 8.282 1.00 0.00 C ATOM 304 C PHE A 26 2.601 -5.264 9.251 1.00 0.00 C ATOM 305 O PHE A 26 3.430 -6.140 9.497 1.00 0.00 O ATOM 306 CB PHE A 26 2.013 -4.217 7.056 1.00 0.00 C ATOM 307 CG PHE A 26 0.575 -3.904 7.356 1.00 0.00 C ATOM 308 CD1 PHE A 26 0.180 -2.607 7.643 1.00 0.00 C ATOM 309 CD2 PHE A 26 -0.381 -4.906 7.352 1.00 0.00 C ATOM 310 CE1 PHE A 26 -1.143 -2.316 7.919 1.00 0.00 C ATOM 311 CE2 PHE A 26 -1.705 -4.621 7.627 1.00 0.00 C ATOM 312 CZ PHE A 26 -2.086 -3.324 7.912 1.00 0.00 C ATOM 0 H PHE A 26 4.577 -5.003 7.329 1.00 0.00 H new ATOM 0 HA PHE A 26 2.754 -3.182 8.790 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.375 -3.527 6.294 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.078 -5.220 6.634 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.914 -1.815 7.651 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.088 -5.922 7.131 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.438 -1.301 8.140 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.441 -5.411 7.619 1.00 0.00 H new ATOM 0 HZ PHE A 26 -3.120 -3.099 8.129 1.00 0.00 H new ATOM 322 N GLU A 27 1.391 -5.237 9.799 1.00 0.00 N ATOM 323 CA GLU A 27 0.957 -6.261 10.743 1.00 0.00 C ATOM 324 C GLU A 27 1.583 -7.611 10.406 1.00 0.00 C ATOM 325 O GLU A 27 2.222 -8.238 11.250 1.00 0.00 O ATOM 326 CB GLU A 27 -0.568 -6.378 10.739 1.00 0.00 C ATOM 327 CG GLU A 27 -1.277 -5.108 11.180 1.00 0.00 C ATOM 328 CD GLU A 27 -0.800 -4.613 12.531 1.00 0.00 C ATOM 329 OE1 GLU A 27 -1.093 -5.281 13.545 1.00 0.00 O ATOM 330 OE2 GLU A 27 -0.133 -3.558 12.575 1.00 0.00 O ATOM 0 H GLU A 27 0.694 -4.518 9.606 1.00 0.00 H new ATOM 0 HA GLU A 27 1.288 -5.964 11.738 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.901 -6.640 9.735 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.863 -7.196 11.396 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -1.116 -4.329 10.435 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.351 -5.292 11.223 1.00 0.00 H new ATOM 337 N GLU A 28 1.393 -8.052 9.167 1.00 0.00 N ATOM 338 CA GLU A 28 1.937 -9.329 8.719 1.00 0.00 C ATOM 339 C GLU A 28 2.682 -9.168 7.396 1.00 0.00 C ATOM 340 O GLU A 28 3.779 -9.699 7.222 1.00 0.00 O ATOM 341 CB GLU A 28 0.817 -10.360 8.564 1.00 0.00 C ATOM 342 CG GLU A 28 0.082 -10.658 9.859 1.00 0.00 C ATOM 343 CD GLU A 28 -0.819 -11.873 9.752 1.00 0.00 C ATOM 344 OE1 GLU A 28 -0.308 -12.965 9.428 1.00 0.00 O ATOM 345 OE2 GLU A 28 -2.037 -11.731 9.992 1.00 0.00 O ATOM 0 H GLU A 28 0.867 -7.545 8.456 1.00 0.00 H new ATOM 0 HA GLU A 28 2.641 -9.680 9.473 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.102 -9.999 7.825 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.239 -11.286 8.174 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.808 -10.818 10.656 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.515 -9.791 10.141 1.00 0.00 H new ATOM 352 N ARG A 29 2.077 -8.433 6.469 1.00 0.00 N ATOM 353 CA ARG A 29 2.682 -8.204 5.162 1.00 0.00 C ATOM 354 C ARG A 29 3.810 -7.182 5.256 1.00 0.00 C ATOM 355 O ARG A 29 3.949 -6.489 6.264 1.00 0.00 O ATOM 356 CB ARG A 29 1.626 -7.723 4.165 1.00 0.00 C ATOM 357 CG ARG A 29 0.819 -8.850 3.541 1.00 0.00 C ATOM 358 CD ARG A 29 0.117 -8.396 2.271 1.00 0.00 C ATOM 359 NE ARG A 29 -1.078 -9.188 1.992 1.00 0.00 N ATOM 360 CZ ARG A 29 -2.271 -8.924 2.513 1.00 0.00 C ATOM 361 NH1 ARG A 29 -2.428 -7.895 3.334 1.00 0.00 N ATOM 362 NH2 ARG A 29 -3.312 -9.691 2.212 1.00 0.00 N ATOM 0 H ARG A 29 1.169 -7.986 6.598 1.00 0.00 H new ATOM 0 HA ARG A 29 3.099 -9.148 4.813 1.00 0.00 H new ATOM 0 HB2 ARG A 29 0.946 -7.038 4.671 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.117 -7.158 3.373 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.478 -9.688 3.314 1.00 0.00 H new ATOM 0 HG3 ARG A 29 0.081 -9.210 4.257 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.158 -7.346 2.365 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.806 -8.471 1.430 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.992 -9.987 1.363 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.631 -7.303 3.568 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.346 -7.696 3.732 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -3.196 -10.483 1.580 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -4.228 -9.488 2.612 1.00 0.00 H new ATOM 376 N GLN A 30 4.613 -7.095 4.201 1.00 0.00 N ATOM 377 CA GLN A 30 5.730 -6.159 4.166 1.00 0.00 C ATOM 378 C GLN A 30 6.019 -5.708 2.738 1.00 0.00 C ATOM 379 O GLN A 30 5.480 -6.264 1.781 1.00 0.00 O ATOM 380 CB GLN A 30 6.980 -6.799 4.774 1.00 0.00 C ATOM 381 CG GLN A 30 6.756 -7.367 6.166 1.00 0.00 C ATOM 382 CD GLN A 30 8.043 -7.500 6.956 1.00 0.00 C ATOM 383 OE1 GLN A 30 9.020 -8.081 6.480 1.00 0.00 O ATOM 384 NE2 GLN A 30 8.052 -6.961 8.169 1.00 0.00 N ATOM 0 H GLN A 30 4.511 -7.661 3.359 1.00 0.00 H new ATOM 0 HA GLN A 30 5.455 -5.284 4.755 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.326 -7.596 4.117 1.00 0.00 H new ATOM 0 HB3 GLN A 30 7.775 -6.054 4.818 1.00 0.00 H new ATOM 0 HG2 GLN A 30 6.065 -6.723 6.710 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.282 -8.345 6.083 1.00 0.00 H new ATOM 0 HE21 GLN A 30 7.220 -6.489 8.524 1.00 0.00 H new ATOM 0 HE22 GLN A 30 8.891 -7.019 8.747 1.00 0.00 H new ATOM 393 N TRP A 31 6.871 -4.699 2.603 1.00 0.00 N ATOM 394 CA TRP A 31 7.231 -4.174 1.290 1.00 0.00 C ATOM 395 C TRP A 31 8.524 -3.369 1.362 1.00 0.00 C ATOM 396 O TRP A 31 9.158 -3.287 2.414 1.00 0.00 O ATOM 397 CB TRP A 31 6.102 -3.300 0.741 1.00 0.00 C ATOM 398 CG TRP A 31 4.830 -4.055 0.502 1.00 0.00 C ATOM 399 CD1 TRP A 31 4.480 -4.735 -0.630 1.00 0.00 C ATOM 400 CD2 TRP A 31 3.738 -4.205 1.416 1.00 0.00 C ATOM 401 NE1 TRP A 31 3.236 -5.298 -0.475 1.00 0.00 N ATOM 402 CE2 TRP A 31 2.760 -4.989 0.772 1.00 0.00 C ATOM 403 CE3 TRP A 31 3.491 -3.756 2.716 1.00 0.00 C ATOM 404 CZ2 TRP A 31 1.557 -5.330 1.384 1.00 0.00 C ATOM 405 CZ3 TRP A 31 2.297 -4.094 3.322 1.00 0.00 C ATOM 406 CH2 TRP A 31 1.342 -4.876 2.657 1.00 0.00 C ATOM 0 H TRP A 31 7.326 -4.228 3.385 1.00 0.00 H new ATOM 0 HA TRP A 31 7.387 -5.018 0.619 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.908 -2.487 1.441 1.00 0.00 H new ATOM 0 HB3 TRP A 31 6.427 -2.844 -0.194 1.00 0.00 H new ATOM 0 HD1 TRP A 31 5.091 -4.818 -1.517 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.746 -5.856 -1.175 1.00 0.00 H new ATOM 0 HE3 TRP A 31 4.221 -3.155 3.238 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.820 -5.931 0.873 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 2.095 -3.750 4.326 1.00 0.00 H new ATOM 0 HH2 TRP A 31 0.419 -5.125 3.159 1.00 0.00 H new ATOM 417 N HIS A 32 8.911 -2.777 0.236 1.00 0.00 N ATOM 418 CA HIS A 32 10.129 -1.977 0.173 1.00 0.00 C ATOM 419 C HIS A 32 9.799 -0.497 0.002 1.00 0.00 C ATOM 420 O HIS A 32 8.745 -0.143 -0.523 1.00 0.00 O ATOM 421 CB HIS A 32 11.015 -2.450 -0.980 1.00 0.00 C ATOM 422 CG HIS A 32 11.814 -3.675 -0.658 1.00 0.00 C ATOM 423 ND1 HIS A 32 12.236 -4.572 -1.616 1.00 0.00 N ATOM 424 CD2 HIS A 32 12.271 -4.148 0.526 1.00 0.00 C ATOM 425 CE1 HIS A 32 12.916 -5.545 -1.036 1.00 0.00 C ATOM 426 NE2 HIS A 32 12.952 -5.312 0.263 1.00 0.00 N ATOM 0 H HIS A 32 8.399 -2.836 -0.644 1.00 0.00 H new ATOM 0 HA HIS A 32 10.667 -2.105 1.112 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.389 -2.653 -1.849 1.00 0.00 H new ATOM 0 HB3 HIS A 32 11.695 -1.645 -1.258 1.00 0.00 H new ATOM 0 HD2 HIS A 32 12.127 -3.695 1.496 1.00 0.00 H new ATOM 0 HE1 HIS A 32 13.366 -6.388 -1.539 1.00 0.00 H new ATOM 0 HE2 HIS A 32 13.411 -5.900 0.958 1.00 0.00 H new ATOM 434 N ASN A 33 10.709 0.362 0.450 1.00 0.00 N ATOM 435 CA ASN A 33 10.514 1.804 0.349 1.00 0.00 C ATOM 436 C ASN A 33 10.063 2.194 -1.056 1.00 0.00 C ATOM 437 O ASN A 33 9.426 3.230 -1.249 1.00 0.00 O ATOM 438 CB ASN A 33 11.807 2.541 0.704 1.00 0.00 C ATOM 439 CG ASN A 33 11.546 3.879 1.367 1.00 0.00 C ATOM 440 OD1 ASN A 33 11.543 4.920 0.709 1.00 0.00 O ATOM 441 ND2 ASN A 33 11.325 3.858 2.676 1.00 0.00 N ATOM 0 H ASN A 33 11.588 0.085 0.886 1.00 0.00 H new ATOM 0 HA ASN A 33 9.735 2.091 1.055 1.00 0.00 H new ATOM 0 HB2 ASN A 33 12.405 1.919 1.370 1.00 0.00 H new ATOM 0 HB3 ASN A 33 12.394 2.695 -0.201 1.00 0.00 H new ATOM 0 HD21 ASN A 33 11.143 4.728 3.177 1.00 0.00 H new ATOM 0 HD22 ASN A 33 11.337 2.972 3.181 1.00 0.00 H new ATOM 448 N ASP A 34 10.397 1.357 -2.032 1.00 0.00 N ATOM 449 CA ASP A 34 10.025 1.613 -3.419 1.00 0.00 C ATOM 450 C ASP A 34 8.859 0.724 -3.842 1.00 0.00 C ATOM 451 O ASP A 34 7.846 1.209 -4.346 1.00 0.00 O ATOM 452 CB ASP A 34 11.222 1.379 -4.342 1.00 0.00 C ATOM 453 CG ASP A 34 12.384 2.301 -4.028 1.00 0.00 C ATOM 454 OD1 ASP A 34 12.749 2.412 -2.839 1.00 0.00 O ATOM 455 OD2 ASP A 34 12.928 2.910 -4.972 1.00 0.00 O ATOM 0 H ASP A 34 10.924 0.496 -1.889 1.00 0.00 H new ATOM 0 HA ASP A 34 9.712 2.654 -3.499 1.00 0.00 H new ATOM 0 HB2 ASP A 34 11.549 0.343 -4.252 1.00 0.00 H new ATOM 0 HB3 ASP A 34 10.914 1.527 -5.377 1.00 0.00 H new ATOM 460 N CYS A 35 9.010 -0.579 -3.633 1.00 0.00 N ATOM 461 CA CYS A 35 7.971 -1.537 -3.993 1.00 0.00 C ATOM 462 C CYS A 35 6.624 -1.126 -3.405 1.00 0.00 C ATOM 463 O CYS A 35 5.598 -1.170 -4.085 1.00 0.00 O ATOM 464 CB CYS A 35 8.347 -2.937 -3.505 1.00 0.00 C ATOM 465 SG CYS A 35 9.850 -3.616 -4.279 1.00 0.00 S ATOM 0 H CYS A 35 9.842 -0.996 -3.216 1.00 0.00 H new ATOM 0 HA CYS A 35 7.885 -1.549 -5.079 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.489 -2.907 -2.425 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.514 -3.613 -3.699 1.00 0.00 H new ATOM 0 HG CYS A 35 10.645 -4.071 -3.357 1.00 0.00 H new ATOM 470 N PHE A 36 6.636 -0.726 -2.138 1.00 0.00 N ATOM 471 CA PHE A 36 5.416 -0.308 -1.457 1.00 0.00 C ATOM 472 C PHE A 36 4.679 0.756 -2.266 1.00 0.00 C ATOM 473 O PHE A 36 4.995 1.942 -2.186 1.00 0.00 O ATOM 474 CB PHE A 36 5.744 0.232 -0.063 1.00 0.00 C ATOM 475 CG PHE A 36 4.567 0.233 0.871 1.00 0.00 C ATOM 476 CD1 PHE A 36 3.785 -0.900 1.023 1.00 0.00 C ATOM 477 CD2 PHE A 36 4.244 1.368 1.597 1.00 0.00 C ATOM 478 CE1 PHE A 36 2.702 -0.901 1.881 1.00 0.00 C ATOM 479 CE2 PHE A 36 3.163 1.373 2.458 1.00 0.00 C ATOM 480 CZ PHE A 36 2.391 0.237 2.600 1.00 0.00 C ATOM 0 H PHE A 36 7.477 -0.682 -1.562 1.00 0.00 H new ATOM 0 HA PHE A 36 4.768 -1.179 -1.359 1.00 0.00 H new ATOM 0 HB2 PHE A 36 6.543 -0.369 0.372 1.00 0.00 H new ATOM 0 HB3 PHE A 36 6.125 1.249 -0.156 1.00 0.00 H new ATOM 0 HD1 PHE A 36 4.024 -1.793 0.465 1.00 0.00 H new ATOM 0 HD2 PHE A 36 4.844 2.259 1.489 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.099 -1.791 1.989 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.922 2.264 3.019 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.546 0.238 3.272 1.00 0.00 H new ATOM 490 N ASN A 37 3.694 0.321 -3.046 1.00 0.00 N ATOM 491 CA ASN A 37 2.913 1.234 -3.871 1.00 0.00 C ATOM 492 C ASN A 37 1.474 0.745 -4.011 1.00 0.00 C ATOM 493 O ASN A 37 1.201 -0.451 -3.908 1.00 0.00 O ATOM 494 CB ASN A 37 3.551 1.379 -5.254 1.00 0.00 C ATOM 495 CG ASN A 37 4.973 1.900 -5.183 1.00 0.00 C ATOM 496 OD1 ASN A 37 5.250 2.890 -4.506 1.00 0.00 O ATOM 497 ND2 ASN A 37 5.883 1.233 -5.884 1.00 0.00 N ATOM 0 H ASN A 37 3.418 -0.658 -3.123 1.00 0.00 H new ATOM 0 HA ASN A 37 2.902 2.207 -3.380 1.00 0.00 H new ATOM 0 HB2 ASN A 37 3.546 0.412 -5.757 1.00 0.00 H new ATOM 0 HB3 ASN A 37 2.949 2.056 -5.860 1.00 0.00 H new ATOM 0 HD21 ASN A 37 6.857 1.536 -5.875 1.00 0.00 H new ATOM 0 HD22 ASN A 37 5.608 0.417 -6.431 1.00 0.00 H new ATOM 504 N CYS A 38 0.558 1.678 -4.248 1.00 0.00 N ATOM 505 CA CYS A 38 -0.852 1.344 -4.403 1.00 0.00 C ATOM 506 C CYS A 38 -1.034 0.194 -5.389 1.00 0.00 C ATOM 507 O CYS A 38 -0.097 -0.194 -6.087 1.00 0.00 O ATOM 508 CB CYS A 38 -1.639 2.567 -4.878 1.00 0.00 C ATOM 509 SG CYS A 38 -3.445 2.397 -4.720 1.00 0.00 S ATOM 0 H CYS A 38 0.768 2.672 -4.337 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.233 1.030 -3.431 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.316 3.438 -4.308 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.393 2.761 -5.922 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.996 3.574 -4.752 1.00 0.00 H new ATOM 514 N LYS A 39 -2.246 -0.347 -5.442 1.00 0.00 N ATOM 515 CA LYS A 39 -2.553 -1.452 -6.343 1.00 0.00 C ATOM 516 C LYS A 39 -3.455 -0.989 -7.483 1.00 0.00 C ATOM 517 O LYS A 39 -3.670 -1.717 -8.452 1.00 0.00 O ATOM 518 CB LYS A 39 -3.227 -2.591 -5.575 1.00 0.00 C ATOM 519 CG LYS A 39 -2.984 -3.961 -6.183 1.00 0.00 C ATOM 520 CD LYS A 39 -4.120 -4.373 -7.105 1.00 0.00 C ATOM 521 CE LYS A 39 -3.625 -5.258 -8.238 1.00 0.00 C ATOM 522 NZ LYS A 39 -4.745 -5.750 -9.087 1.00 0.00 N ATOM 0 H LYS A 39 -3.033 -0.038 -4.871 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.616 -1.813 -6.768 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -2.864 -2.589 -4.547 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -4.300 -2.406 -5.535 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -2.047 -3.951 -6.740 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -2.874 -4.698 -5.388 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -4.880 -4.904 -6.532 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -4.596 -3.483 -7.518 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -2.921 -4.699 -8.854 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -3.082 -6.108 -7.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -4.366 -6.350 -9.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -5.404 -6.305 -8.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -5.248 -4.940 -9.502 1.00 0.00 H new ATOM 536 N LYS A 40 -3.978 0.226 -7.361 1.00 0.00 N ATOM 537 CA LYS A 40 -4.854 0.788 -8.383 1.00 0.00 C ATOM 538 C LYS A 40 -4.124 1.846 -9.204 1.00 0.00 C ATOM 539 O LYS A 40 -4.259 1.900 -10.427 1.00 0.00 O ATOM 540 CB LYS A 40 -6.099 1.399 -7.736 1.00 0.00 C ATOM 541 CG LYS A 40 -7.312 1.417 -8.649 1.00 0.00 C ATOM 542 CD LYS A 40 -8.400 2.334 -8.114 1.00 0.00 C ATOM 543 CE LYS A 40 -9.168 1.681 -6.975 1.00 0.00 C ATOM 544 NZ LYS A 40 -10.095 0.624 -7.465 1.00 0.00 N ATOM 0 H LYS A 40 -3.811 0.841 -6.565 1.00 0.00 H new ATOM 0 HA LYS A 40 -5.157 -0.019 -9.050 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.342 0.838 -6.834 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.873 2.419 -7.425 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -7.014 1.747 -9.644 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.706 0.406 -8.752 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -7.954 3.266 -7.766 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -9.089 2.591 -8.919 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -8.464 1.246 -6.265 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -9.735 2.441 -6.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -10.741 0.346 -6.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -10.646 0.990 -8.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -9.546 -0.204 -7.772 1.00 0.00 H new ATOM 558 N CYS A 41 -3.349 2.685 -8.525 1.00 0.00 N ATOM 559 CA CYS A 41 -2.596 3.741 -9.191 1.00 0.00 C ATOM 560 C CYS A 41 -1.097 3.563 -8.969 1.00 0.00 C ATOM 561 O CYS A 41 -0.289 4.356 -9.452 1.00 0.00 O ATOM 562 CB CYS A 41 -3.039 5.113 -8.680 1.00 0.00 C ATOM 563 SG CYS A 41 -2.623 5.425 -6.934 1.00 0.00 S ATOM 0 H CYS A 41 -3.226 2.654 -7.513 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.797 3.677 -10.260 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.578 5.885 -9.296 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -4.118 5.206 -8.808 1.00 0.00 H new ATOM 0 HG CYS A 41 -2.977 4.402 -6.214 1.00 0.00 H new ATOM 568 N SER A 42 -0.733 2.516 -8.235 1.00 0.00 N ATOM 569 CA SER A 42 0.669 2.235 -7.946 1.00 0.00 C ATOM 570 C SER A 42 1.389 3.495 -7.475 1.00 0.00 C ATOM 571 O SER A 42 2.550 3.725 -7.816 1.00 0.00 O ATOM 572 CB SER A 42 1.364 1.670 -9.185 1.00 0.00 C ATOM 573 OG SER A 42 1.005 0.315 -9.398 1.00 0.00 O ATOM 0 H SER A 42 -1.389 1.848 -7.830 1.00 0.00 H new ATOM 0 HA SER A 42 0.708 1.494 -7.147 1.00 0.00 H new ATOM 0 HB2 SER A 42 1.094 2.263 -10.059 1.00 0.00 H new ATOM 0 HB3 SER A 42 2.445 1.749 -9.067 1.00 0.00 H new ATOM 0 HG SER A 42 1.461 -0.023 -10.197 1.00 0.00 H new ATOM 579 N LEU A 43 0.692 4.309 -6.690 1.00 0.00 N ATOM 580 CA LEU A 43 1.263 5.547 -6.171 1.00 0.00 C ATOM 581 C LEU A 43 2.140 5.274 -4.954 1.00 0.00 C ATOM 582 O LEU A 43 1.958 4.276 -4.257 1.00 0.00 O ATOM 583 CB LEU A 43 0.151 6.530 -5.802 1.00 0.00 C ATOM 584 CG LEU A 43 0.566 7.718 -4.933 1.00 0.00 C ATOM 585 CD1 LEU A 43 1.490 8.647 -5.705 1.00 0.00 C ATOM 586 CD2 LEU A 43 -0.661 8.472 -4.440 1.00 0.00 C ATOM 0 H LEU A 43 -0.270 4.134 -6.399 1.00 0.00 H new ATOM 0 HA LEU A 43 1.884 5.987 -6.952 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.287 6.915 -6.723 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.634 5.981 -5.281 1.00 0.00 H new ATOM 0 HG LEU A 43 1.107 7.338 -4.066 1.00 0.00 H new ATOM 0 HD11 LEU A 43 1.775 9.486 -5.071 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.384 8.102 -6.008 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.975 9.020 -6.590 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.347 9.314 -3.823 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.230 8.840 -5.294 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -1.286 7.803 -3.849 1.00 0.00 H new ATOM 598 N SER A 44 3.091 6.168 -4.703 1.00 0.00 N ATOM 599 CA SER A 44 3.998 6.023 -3.571 1.00 0.00 C ATOM 600 C SER A 44 3.229 6.044 -2.253 1.00 0.00 C ATOM 601 O SER A 44 2.651 7.063 -1.875 1.00 0.00 O ATOM 602 CB SER A 44 5.045 7.139 -3.582 1.00 0.00 C ATOM 603 OG SER A 44 5.908 7.039 -2.463 1.00 0.00 O ATOM 0 H SER A 44 3.253 7.001 -5.269 1.00 0.00 H new ATOM 0 HA SER A 44 4.503 5.061 -3.662 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.628 7.086 -4.501 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.548 8.109 -3.576 1.00 0.00 H new ATOM 0 HG SER A 44 6.569 7.762 -2.494 1.00 0.00 H new ATOM 609 N LEU A 45 3.228 4.912 -1.558 1.00 0.00 N ATOM 610 CA LEU A 45 2.531 4.798 -0.282 1.00 0.00 C ATOM 611 C LEU A 45 3.500 4.962 0.884 1.00 0.00 C ATOM 612 O LEU A 45 3.133 5.474 1.943 1.00 0.00 O ATOM 613 CB LEU A 45 1.822 3.446 -0.184 1.00 0.00 C ATOM 614 CG LEU A 45 0.513 3.316 -0.965 1.00 0.00 C ATOM 615 CD1 LEU A 45 -0.001 1.886 -0.911 1.00 0.00 C ATOM 616 CD2 LEU A 45 -0.530 4.281 -0.421 1.00 0.00 C ATOM 0 H LEU A 45 3.702 4.060 -1.857 1.00 0.00 H new ATOM 0 HA LEU A 45 1.789 5.595 -0.229 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.507 2.673 -0.531 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.617 3.241 0.867 1.00 0.00 H new ATOM 0 HG LEU A 45 0.707 3.571 -2.007 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.933 1.813 -1.472 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.740 1.216 -1.349 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.179 1.602 0.126 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.455 4.175 -0.988 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.720 4.057 0.629 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.163 5.303 -0.513 1.00 0.00 H new ATOM 628 N VAL A 46 4.739 4.527 0.683 1.00 0.00 N ATOM 629 CA VAL A 46 5.763 4.629 1.716 1.00 0.00 C ATOM 630 C VAL A 46 5.693 5.975 2.428 1.00 0.00 C ATOM 631 O VAL A 46 5.862 7.026 1.811 1.00 0.00 O ATOM 632 CB VAL A 46 7.174 4.444 1.129 1.00 0.00 C ATOM 633 CG1 VAL A 46 7.367 5.335 -0.089 1.00 0.00 C ATOM 634 CG2 VAL A 46 8.232 4.733 2.183 1.00 0.00 C ATOM 0 H VAL A 46 5.059 4.100 -0.186 1.00 0.00 H new ATOM 0 HA VAL A 46 5.569 3.831 2.433 1.00 0.00 H new ATOM 0 HB VAL A 46 7.283 3.407 0.812 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.370 5.191 -0.490 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.631 5.075 -0.850 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.238 6.378 0.199 1.00 0.00 H new ATOM 0 HG21 VAL A 46 9.223 4.597 1.750 1.00 0.00 H new ATOM 0 HG22 VAL A 46 8.126 5.760 2.533 1.00 0.00 H new ATOM 0 HG23 VAL A 46 8.106 4.049 3.022 1.00 0.00 H new ATOM 644 N GLY A 47 5.443 5.936 3.734 1.00 0.00 N ATOM 645 CA GLY A 47 5.355 7.160 4.509 1.00 0.00 C ATOM 646 C GLY A 47 4.022 7.861 4.337 1.00 0.00 C ATOM 647 O GLY A 47 3.948 9.089 4.392 1.00 0.00 O ATOM 0 H GLY A 47 5.300 5.079 4.268 1.00 0.00 H new ATOM 0 HA2 GLY A 47 5.508 6.930 5.564 1.00 0.00 H new ATOM 0 HA3 GLY A 47 6.158 7.834 4.210 1.00 0.00 H new ATOM 651 N ARG A 48 2.967 7.081 4.126 1.00 0.00 N ATOM 652 CA ARG A 48 1.632 7.635 3.942 1.00 0.00 C ATOM 653 C ARG A 48 0.591 6.805 4.687 1.00 0.00 C ATOM 654 O ARG A 48 0.896 5.736 5.215 1.00 0.00 O ATOM 655 CB ARG A 48 1.282 7.695 2.454 1.00 0.00 C ATOM 656 CG ARG A 48 2.313 8.433 1.615 1.00 0.00 C ATOM 657 CD ARG A 48 1.703 8.973 0.331 1.00 0.00 C ATOM 658 NE ARG A 48 0.916 10.181 0.564 1.00 0.00 N ATOM 659 CZ ARG A 48 0.001 10.637 -0.283 1.00 0.00 C ATOM 660 NH1 ARG A 48 -0.241 9.989 -1.414 1.00 0.00 N ATOM 661 NH2 ARG A 48 -0.675 11.743 0.000 1.00 0.00 N ATOM 0 H ARG A 48 3.011 6.063 4.078 1.00 0.00 H new ATOM 0 HA ARG A 48 1.626 8.645 4.351 1.00 0.00 H new ATOM 0 HB2 ARG A 48 1.176 6.679 2.073 1.00 0.00 H new ATOM 0 HB3 ARG A 48 0.314 8.182 2.336 1.00 0.00 H new ATOM 0 HG2 ARG A 48 2.733 9.256 2.194 1.00 0.00 H new ATOM 0 HG3 ARG A 48 3.136 7.760 1.373 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.497 9.190 -0.384 1.00 0.00 H new ATOM 0 HD3 ARG A 48 1.069 8.209 -0.119 1.00 0.00 H new ATOM 0 HE ARG A 48 1.078 10.703 1.425 1.00 0.00 H new ATOM 0 HH11 ARG A 48 0.276 9.138 -1.635 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -0.944 10.341 -2.063 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -0.492 12.244 0.869 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -1.378 12.092 -0.652 1.00 0.00 H new ATOM 675 N GLY A 49 -0.641 7.304 4.725 1.00 0.00 N ATOM 676 CA GLY A 49 -1.708 6.596 5.408 1.00 0.00 C ATOM 677 C GLY A 49 -2.372 5.558 4.526 1.00 0.00 C ATOM 678 O GLY A 49 -3.597 5.526 4.407 1.00 0.00 O ATOM 0 H GLY A 49 -0.919 8.186 4.295 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -1.306 6.110 6.297 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.456 7.312 5.747 1.00 0.00 H new ATOM 682 N PHE A 50 -1.562 4.708 3.904 1.00 0.00 N ATOM 683 CA PHE A 50 -2.079 3.665 3.025 1.00 0.00 C ATOM 684 C PHE A 50 -3.136 2.826 3.739 1.00 0.00 C ATOM 685 O PHE A 50 -3.174 2.770 4.968 1.00 0.00 O ATOM 686 CB PHE A 50 -0.939 2.765 2.541 1.00 0.00 C ATOM 687 CG PHE A 50 -0.186 2.099 3.657 1.00 0.00 C ATOM 688 CD1 PHE A 50 0.898 2.726 4.249 1.00 0.00 C ATOM 689 CD2 PHE A 50 -0.563 0.846 4.113 1.00 0.00 C ATOM 690 CE1 PHE A 50 1.593 2.116 5.276 1.00 0.00 C ATOM 691 CE2 PHE A 50 0.128 0.232 5.140 1.00 0.00 C ATOM 692 CZ PHE A 50 1.208 0.866 5.722 1.00 0.00 C ATOM 0 H PHE A 50 -0.546 4.721 3.992 1.00 0.00 H new ATOM 0 HA PHE A 50 -2.543 4.147 2.165 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -1.346 1.999 1.881 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -0.244 3.360 1.949 1.00 0.00 H new ATOM 0 HD1 PHE A 50 1.204 3.703 3.904 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.406 0.344 3.661 1.00 0.00 H new ATOM 0 HE1 PHE A 50 2.436 2.616 5.730 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -0.177 -0.744 5.488 1.00 0.00 H new ATOM 0 HZ PHE A 50 1.750 0.386 6.523 1.00 0.00 H new ATOM 702 N LEU A 51 -3.992 2.176 2.958 1.00 0.00 N ATOM 703 CA LEU A 51 -5.050 1.340 3.514 1.00 0.00 C ATOM 704 C LEU A 51 -4.728 -0.139 3.333 1.00 0.00 C ATOM 705 O LEU A 51 -3.685 -0.497 2.784 1.00 0.00 O ATOM 706 CB LEU A 51 -6.388 1.667 2.849 1.00 0.00 C ATOM 707 CG LEU A 51 -6.838 3.127 2.928 1.00 0.00 C ATOM 708 CD1 LEU A 51 -6.343 3.904 1.718 1.00 0.00 C ATOM 709 CD2 LEU A 51 -8.354 3.213 3.035 1.00 0.00 C ATOM 0 H LEU A 51 -3.974 2.212 1.939 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.121 1.549 4.581 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.328 1.383 1.798 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -7.159 1.045 3.304 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.404 3.573 3.823 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -6.673 4.940 1.791 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -5.254 3.871 1.685 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -6.747 3.458 0.809 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.656 4.259 3.090 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.807 2.750 2.159 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.686 2.692 3.933 1.00 0.00 H new ATOM 721 N THR A 52 -5.631 -0.998 3.797 1.00 0.00 N ATOM 722 CA THR A 52 -5.443 -2.439 3.685 1.00 0.00 C ATOM 723 C THR A 52 -6.639 -3.098 3.008 1.00 0.00 C ATOM 724 O THR A 52 -7.678 -3.310 3.632 1.00 0.00 O ATOM 725 CB THR A 52 -5.229 -3.087 5.066 1.00 0.00 C ATOM 726 OG1 THR A 52 -6.207 -2.601 5.992 1.00 0.00 O ATOM 727 CG2 THR A 52 -3.833 -2.788 5.593 1.00 0.00 C ATOM 0 H THR A 52 -6.500 -0.720 4.254 1.00 0.00 H new ATOM 0 HA THR A 52 -4.552 -2.595 3.077 1.00 0.00 H new ATOM 0 HB THR A 52 -5.337 -4.166 4.957 1.00 0.00 H new ATOM 0 HG1 THR A 52 -7.095 -2.639 5.580 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.705 -3.256 6.569 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.090 -3.184 4.901 1.00 0.00 H new ATOM 0 HG23 THR A 52 -3.703 -1.710 5.687 1.00 0.00 H new ATOM 735 N GLU A 53 -6.485 -3.422 1.727 1.00 0.00 N ATOM 736 CA GLU A 53 -7.554 -4.057 0.966 1.00 0.00 C ATOM 737 C GLU A 53 -7.637 -5.547 1.286 1.00 0.00 C ATOM 738 O GLU A 53 -6.695 -6.132 1.820 1.00 0.00 O ATOM 739 CB GLU A 53 -7.330 -3.858 -0.534 1.00 0.00 C ATOM 740 CG GLU A 53 -8.613 -3.870 -1.348 1.00 0.00 C ATOM 741 CD GLU A 53 -8.357 -3.821 -2.841 1.00 0.00 C ATOM 742 OE1 GLU A 53 -7.557 -2.968 -3.278 1.00 0.00 O ATOM 743 OE2 GLU A 53 -8.957 -4.635 -3.574 1.00 0.00 O ATOM 0 H GLU A 53 -5.631 -3.255 1.196 1.00 0.00 H new ATOM 0 HA GLU A 53 -8.496 -3.588 1.250 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -6.817 -2.909 -0.694 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.669 -4.643 -0.901 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -9.181 -4.769 -1.110 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -9.229 -3.018 -1.061 1.00 0.00 H new ATOM 750 N ARG A 54 -8.772 -6.155 0.955 1.00 0.00 N ATOM 751 CA ARG A 54 -8.980 -7.575 1.207 1.00 0.00 C ATOM 752 C ARG A 54 -7.667 -8.345 1.096 1.00 0.00 C ATOM 753 O ARG A 54 -7.124 -8.813 2.096 1.00 0.00 O ATOM 754 CB ARG A 54 -10.003 -8.146 0.223 1.00 0.00 C ATOM 755 CG ARG A 54 -11.341 -7.425 0.250 1.00 0.00 C ATOM 756 CD ARG A 54 -12.357 -8.102 -0.657 1.00 0.00 C ATOM 757 NE ARG A 54 -12.308 -7.578 -2.019 1.00 0.00 N ATOM 758 CZ ARG A 54 -12.961 -6.490 -2.412 1.00 0.00 C ATOM 759 NH1 ARG A 54 -13.707 -5.813 -1.550 1.00 0.00 N ATOM 760 NH2 ARG A 54 -12.867 -6.076 -3.669 1.00 0.00 N ATOM 0 H ARG A 54 -9.561 -5.685 0.512 1.00 0.00 H new ATOM 0 HA ARG A 54 -9.362 -7.686 2.222 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -9.592 -8.095 -0.785 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -10.163 -9.200 0.449 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -11.722 -7.401 1.271 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -11.204 -6.390 -0.064 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -12.169 -9.176 -0.674 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -13.358 -7.960 -0.250 1.00 0.00 H new ATOM 0 HE ARG A 54 -11.741 -8.075 -2.706 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -13.781 -6.127 -0.582 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -14.207 -4.978 -1.854 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -12.293 -6.593 -4.335 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -13.369 -5.240 -3.970 1.00 0.00 H new ATOM 774 N ASP A 55 -7.165 -8.473 -0.127 1.00 0.00 N ATOM 775 CA ASP A 55 -5.916 -9.185 -0.370 1.00 0.00 C ATOM 776 C ASP A 55 -4.905 -8.286 -1.074 1.00 0.00 C ATOM 777 O ASP A 55 -4.036 -8.764 -1.804 1.00 0.00 O ATOM 778 CB ASP A 55 -6.173 -10.438 -1.208 1.00 0.00 C ATOM 779 CG ASP A 55 -6.857 -11.535 -0.416 1.00 0.00 C ATOM 780 OD1 ASP A 55 -6.633 -11.609 0.811 1.00 0.00 O ATOM 781 OD2 ASP A 55 -7.618 -12.318 -1.022 1.00 0.00 O ATOM 0 H ASP A 55 -7.604 -8.093 -0.966 1.00 0.00 H new ATOM 0 HA ASP A 55 -5.502 -9.481 0.594 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -6.790 -10.176 -2.068 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -5.226 -10.812 -1.597 1.00 0.00 H new ATOM 786 N ASP A 56 -5.024 -6.982 -0.850 1.00 0.00 N ATOM 787 CA ASP A 56 -4.121 -6.015 -1.463 1.00 0.00 C ATOM 788 C ASP A 56 -4.126 -4.700 -0.689 1.00 0.00 C ATOM 789 O ASP A 56 -4.850 -4.551 0.296 1.00 0.00 O ATOM 790 CB ASP A 56 -4.518 -5.765 -2.919 1.00 0.00 C ATOM 791 CG ASP A 56 -4.157 -6.927 -3.824 1.00 0.00 C ATOM 792 OD1 ASP A 56 -2.957 -7.262 -3.910 1.00 0.00 O ATOM 793 OD2 ASP A 56 -5.075 -7.500 -4.447 1.00 0.00 O ATOM 0 H ASP A 56 -5.737 -6.570 -0.248 1.00 0.00 H new ATOM 0 HA ASP A 56 -3.113 -6.429 -1.435 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -5.592 -5.585 -2.974 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -4.024 -4.862 -3.277 1.00 0.00 H new ATOM 798 N ILE A 57 -3.313 -3.751 -1.141 1.00 0.00 N ATOM 799 CA ILE A 57 -3.225 -2.449 -0.491 1.00 0.00 C ATOM 800 C ILE A 57 -3.626 -1.329 -1.445 1.00 0.00 C ATOM 801 O ILE A 57 -3.559 -1.485 -2.665 1.00 0.00 O ATOM 802 CB ILE A 57 -1.802 -2.177 0.033 1.00 0.00 C ATOM 803 CG1 ILE A 57 -0.778 -2.359 -1.089 1.00 0.00 C ATOM 804 CG2 ILE A 57 -1.483 -3.097 1.202 1.00 0.00 C ATOM 805 CD1 ILE A 57 0.559 -1.716 -0.797 1.00 0.00 C ATOM 0 H ILE A 57 -2.706 -3.859 -1.954 1.00 0.00 H new ATOM 0 HA ILE A 57 -3.916 -2.470 0.351 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.751 -1.146 0.383 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.629 -3.424 -1.265 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -1.181 -1.938 -2.010 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -0.474 -2.893 1.561 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.197 -2.923 2.007 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.549 -4.135 0.876 1.00 0.00 H new ATOM 0 HD11 ILE A 57 1.235 -1.885 -1.635 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.423 -0.644 -0.651 1.00 0.00 H new ATOM 0 HD13 ILE A 57 0.984 -2.154 0.106 1.00 0.00 H new ATOM 817 N LEU A 58 -4.040 -0.200 -0.882 1.00 0.00 N ATOM 818 CA LEU A 58 -4.450 0.949 -1.683 1.00 0.00 C ATOM 819 C LEU A 58 -4.104 2.256 -0.977 1.00 0.00 C ATOM 820 O LEU A 58 -3.804 2.269 0.217 1.00 0.00 O ATOM 821 CB LEU A 58 -5.952 0.889 -1.963 1.00 0.00 C ATOM 822 CG LEU A 58 -6.473 -0.419 -2.558 1.00 0.00 C ATOM 823 CD1 LEU A 58 -7.925 -0.643 -2.167 1.00 0.00 C ATOM 824 CD2 LEU A 58 -6.322 -0.414 -4.073 1.00 0.00 C ATOM 0 H LEU A 58 -4.101 -0.055 0.126 1.00 0.00 H new ATOM 0 HA LEU A 58 -3.909 0.914 -2.628 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -6.483 1.077 -1.030 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -6.207 1.701 -2.644 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.879 -1.240 -2.156 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -8.278 -1.579 -2.600 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -8.006 -0.692 -1.081 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.533 0.181 -2.539 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.698 -1.353 -4.479 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -6.890 0.416 -4.493 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -5.270 -0.302 -4.333 1.00 0.00 H new ATOM 836 N CYS A 59 -4.149 3.355 -1.723 1.00 0.00 N ATOM 837 CA CYS A 59 -3.842 4.668 -1.170 1.00 0.00 C ATOM 838 C CYS A 59 -5.120 5.413 -0.795 1.00 0.00 C ATOM 839 O CYS A 59 -6.197 5.158 -1.335 1.00 0.00 O ATOM 840 CB CYS A 59 -3.035 5.492 -2.175 1.00 0.00 C ATOM 841 SG CYS A 59 -3.995 6.054 -3.618 1.00 0.00 S ATOM 0 H CYS A 59 -4.395 3.362 -2.713 1.00 0.00 H new ATOM 0 HA CYS A 59 -3.248 4.524 -0.268 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -2.622 6.363 -1.666 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.191 4.896 -2.523 1.00 0.00 H new ATOM 0 HG CYS A 59 -3.357 5.749 -4.709 1.00 0.00 H new ATOM 846 N PRO A 60 -5.000 6.356 0.151 1.00 0.00 N ATOM 847 CA PRO A 60 -6.135 7.157 0.619 1.00 0.00 C ATOM 848 C PRO A 60 -6.952 7.733 -0.533 1.00 0.00 C ATOM 849 O PRO A 60 -8.165 7.906 -0.420 1.00 0.00 O ATOM 850 CB PRO A 60 -5.470 8.282 1.417 1.00 0.00 C ATOM 851 CG PRO A 60 -4.173 7.707 1.872 1.00 0.00 C ATOM 852 CD PRO A 60 -3.747 6.712 0.837 1.00 0.00 C ATOM 0 HA PRO A 60 -6.841 6.563 1.200 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -5.316 9.167 0.800 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -6.087 8.586 2.263 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -3.423 8.490 1.986 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -4.284 7.228 2.845 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -3.021 7.140 0.146 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -3.278 5.839 1.291 1.00 0.00 H new ATOM 860 N ASP A 61 -6.279 8.026 -1.641 1.00 0.00 N ATOM 861 CA ASP A 61 -6.944 8.580 -2.814 1.00 0.00 C ATOM 862 C ASP A 61 -7.860 7.545 -3.460 1.00 0.00 C ATOM 863 O ASP A 61 -8.953 7.871 -3.923 1.00 0.00 O ATOM 864 CB ASP A 61 -5.909 9.068 -3.830 1.00 0.00 C ATOM 865 CG ASP A 61 -4.988 10.125 -3.254 1.00 0.00 C ATOM 866 OD1 ASP A 61 -4.726 10.085 -2.034 1.00 0.00 O ATOM 867 OD2 ASP A 61 -4.527 10.993 -4.025 1.00 0.00 O ATOM 0 H ASP A 61 -5.274 7.889 -1.751 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.552 9.425 -2.491 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -5.315 8.221 -4.175 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -6.423 9.473 -4.702 1.00 0.00 H new ATOM 872 N CYS A 62 -7.406 6.296 -3.488 1.00 0.00 N ATOM 873 CA CYS A 62 -8.183 5.213 -4.078 1.00 0.00 C ATOM 874 C CYS A 62 -9.171 4.639 -3.067 1.00 0.00 C ATOM 875 O CYS A 62 -10.331 4.389 -3.389 1.00 0.00 O ATOM 876 CB CYS A 62 -7.253 4.108 -4.584 1.00 0.00 C ATOM 877 SG CYS A 62 -6.276 4.571 -6.050 1.00 0.00 S ATOM 0 H CYS A 62 -6.504 6.009 -3.109 1.00 0.00 H new ATOM 0 HA CYS A 62 -8.746 5.618 -4.919 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.572 3.825 -3.781 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.849 3.227 -4.821 1.00 0.00 H new ATOM 0 HG CYS A 62 -5.200 5.196 -5.675 1.00 0.00 H new ATOM 882 N GLY A 63 -8.701 4.432 -1.840 1.00 0.00 N ATOM 883 CA GLY A 63 -9.555 3.889 -0.800 1.00 0.00 C ATOM 884 C GLY A 63 -10.755 4.771 -0.516 1.00 0.00 C ATOM 885 O GLY A 63 -11.856 4.275 -0.276 1.00 0.00 O ATOM 0 H GLY A 63 -7.744 4.631 -1.548 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -9.898 2.898 -1.097 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -8.975 3.765 0.114 1.00 0.00 H new