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= -0.721 USER MOD Set 1.2: A 41 CYS SG : rot -52:sc= 0.806 USER MOD Set 1.3: A 59 CYS SG : rot -130:sc= 0.0802 USER MOD Set 1.4: A 62 CYS SG : rot 82:sc= -0.956 USER MOD Set 2.1: A 32 HIS : no HD1:sc= -0.0123 X(o=-0.28,f=-0.4) USER MOD Set 2.2: A 35 CYS SG : rot 129:sc= -0.272 USER MOD Single : A 25 SER OG : rot 31:sc= 0.187 USER MOD Single : A 30 GLN : amide:sc= -0.104 X(o=-0.1,f=0) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 37 ASN : amide:sc= -3.27! C(o=-3.3!,f=-3!) USER MOD Single : A 39 LYS NZ :NH3+ -129:sc= 0.17 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot -41:sc= 0.395 USER MOD Single : A 44 SER OG : rot 180:sc= -0.171 USER MOD Single : A 52 THR OG1 : rot 46:sc= 0.321 USER MOD ----------------------------------------------------------------- ATOM 272 N ILE A 24 9.127 -1.233 4.338 1.00 0.00 N ATOM 273 CA ILE A 24 7.810 -1.088 4.946 1.00 0.00 C ATOM 274 C ILE A 24 7.390 -2.368 5.662 1.00 0.00 C ATOM 275 O ILE A 24 7.387 -3.448 5.072 1.00 0.00 O ATOM 276 CB ILE A 24 6.742 -0.727 3.896 1.00 0.00 C ATOM 277 CG1 ILE A 24 7.244 0.402 2.994 1.00 0.00 C ATOM 278 CG2 ILE A 24 5.442 -0.330 4.579 1.00 0.00 C ATOM 279 CD1 ILE A 24 7.377 1.730 3.707 1.00 0.00 C ATOM 0 HA ILE A 24 7.885 -0.277 5.671 1.00 0.00 H new ATOM 0 HB ILE A 24 6.551 -1.603 3.276 1.00 0.00 H new ATOM 0 HG12 ILE A 24 8.213 0.122 2.580 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.559 0.517 2.154 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.697 -0.078 3.825 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.080 -1.162 5.183 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.617 0.534 5.220 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.737 2.484 3.007 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.405 2.032 4.098 1.00 0.00 H new ATOM 0 HD13 ILE A 24 8.084 1.632 4.530 1.00 0.00 H new ATOM 291 N SER A 25 7.035 -2.237 6.936 1.00 0.00 N ATOM 292 CA SER A 25 6.616 -3.384 7.734 1.00 0.00 C ATOM 293 C SER A 25 5.189 -3.199 8.241 1.00 0.00 C ATOM 294 O SER A 25 4.872 -2.200 8.889 1.00 0.00 O ATOM 295 CB SER A 25 7.567 -3.586 8.914 1.00 0.00 C ATOM 296 OG SER A 25 7.698 -2.396 9.673 1.00 0.00 O ATOM 0 H SER A 25 7.029 -1.349 7.438 1.00 0.00 H new ATOM 0 HA SER A 25 6.646 -4.269 7.098 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.196 -4.388 9.551 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.545 -3.897 8.548 1.00 0.00 H new ATOM 0 HG SER A 25 6.861 -1.888 9.632 1.00 0.00 H new ATOM 302 N PHE A 26 4.331 -4.169 7.943 1.00 0.00 N ATOM 303 CA PHE A 26 2.937 -4.114 8.368 1.00 0.00 C ATOM 304 C PHE A 26 2.609 -5.270 9.309 1.00 0.00 C ATOM 305 O PHE A 26 3.460 -6.113 9.592 1.00 0.00 O ATOM 306 CB PHE A 26 2.009 -4.154 7.152 1.00 0.00 C ATOM 307 CG PHE A 26 0.622 -3.657 7.440 1.00 0.00 C ATOM 308 CD1 PHE A 26 0.401 -2.328 7.766 1.00 0.00 C ATOM 309 CD2 PHE A 26 -0.462 -4.519 7.385 1.00 0.00 C ATOM 310 CE1 PHE A 26 -0.875 -1.868 8.032 1.00 0.00 C ATOM 311 CE2 PHE A 26 -1.740 -4.064 7.650 1.00 0.00 C ATOM 312 CZ PHE A 26 -1.947 -2.737 7.974 1.00 0.00 C ATOM 0 H PHE A 26 4.576 -5.003 7.409 1.00 0.00 H new ATOM 0 HA PHE A 26 2.784 -3.177 8.904 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.443 -3.552 6.354 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.950 -5.178 6.783 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.235 -1.644 7.813 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.306 -5.557 7.132 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.034 -0.830 8.285 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.576 -4.746 7.604 1.00 0.00 H new ATOM 0 HZ PHE A 26 -2.945 -2.380 8.181 1.00 0.00 H new ATOM 322 N GLU A 27 1.371 -5.300 9.790 1.00 0.00 N ATOM 323 CA GLU A 27 0.931 -6.351 10.700 1.00 0.00 C ATOM 324 C GLU A 27 1.614 -7.676 10.372 1.00 0.00 C ATOM 325 O GLU A 27 2.259 -8.281 11.228 1.00 0.00 O ATOM 326 CB GLU A 27 -0.588 -6.517 10.628 1.00 0.00 C ATOM 327 CG GLU A 27 -1.357 -5.302 11.120 1.00 0.00 C ATOM 328 CD GLU A 27 -2.718 -5.662 11.684 1.00 0.00 C ATOM 329 OE1 GLU A 27 -3.438 -6.450 11.036 1.00 0.00 O ATOM 330 OE2 GLU A 27 -3.063 -5.155 12.772 1.00 0.00 O ATOM 0 H GLU A 27 0.655 -4.609 9.565 1.00 0.00 H new ATOM 0 HA GLU A 27 1.210 -6.059 11.712 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.874 -6.724 9.597 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.879 -7.385 11.220 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.773 -4.793 11.887 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -1.483 -4.599 10.297 1.00 0.00 H new ATOM 337 N GLU A 28 1.466 -8.119 9.128 1.00 0.00 N ATOM 338 CA GLU A 28 2.067 -9.372 8.687 1.00 0.00 C ATOM 339 C GLU A 28 2.813 -9.185 7.369 1.00 0.00 C ATOM 340 O GLU A 28 3.928 -9.679 7.198 1.00 0.00 O ATOM 341 CB GLU A 28 0.994 -10.451 8.529 1.00 0.00 C ATOM 342 CG GLU A 28 0.392 -10.909 9.847 1.00 0.00 C ATOM 343 CD GLU A 28 -0.153 -12.322 9.781 1.00 0.00 C ATOM 344 OE1 GLU A 28 -0.886 -12.629 8.817 1.00 0.00 O ATOM 345 OE2 GLU A 28 0.151 -13.120 10.691 1.00 0.00 O ATOM 0 H GLU A 28 0.935 -7.629 8.408 1.00 0.00 H new ATOM 0 HA GLU A 28 2.781 -9.688 9.447 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.198 -10.069 7.889 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.428 -11.311 8.019 1.00 0.00 H new ATOM 0 HG2 GLU A 28 1.151 -10.853 10.627 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.410 -10.228 10.132 1.00 0.00 H new ATOM 352 N ARG A 29 2.189 -8.467 6.440 1.00 0.00 N ATOM 353 CA ARG A 29 2.792 -8.215 5.137 1.00 0.00 C ATOM 354 C ARG A 29 3.879 -7.150 5.238 1.00 0.00 C ATOM 355 O ARG A 29 3.981 -6.448 6.243 1.00 0.00 O ATOM 356 CB ARG A 29 1.724 -7.777 4.134 1.00 0.00 C ATOM 357 CG ARG A 29 0.833 -8.912 3.656 1.00 0.00 C ATOM 358 CD ARG A 29 0.099 -8.544 2.377 1.00 0.00 C ATOM 359 NE ARG A 29 -0.556 -9.699 1.769 1.00 0.00 N ATOM 360 CZ ARG A 29 -1.589 -9.606 0.939 1.00 0.00 C ATOM 361 NH1 ARG A 29 -2.082 -8.418 0.619 1.00 0.00 N ATOM 362 NH2 ARG A 29 -2.130 -10.704 0.427 1.00 0.00 N ATOM 0 H ARG A 29 1.267 -8.050 6.566 1.00 0.00 H new ATOM 0 HA ARG A 29 3.248 -9.142 4.790 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.103 -7.007 4.591 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.212 -7.322 3.272 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.437 -9.803 3.486 1.00 0.00 H new ATOM 0 HG3 ARG A 29 0.110 -9.160 4.433 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.645 -7.778 2.594 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.804 -8.111 1.667 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.201 -10.628 1.994 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.668 -7.572 1.010 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.875 -8.350 -0.019 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.753 -11.620 0.671 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.923 -10.632 -0.210 1.00 0.00 H new ATOM 376 N GLN A 30 4.688 -7.036 4.189 1.00 0.00 N ATOM 377 CA GLN A 30 5.768 -6.057 4.161 1.00 0.00 C ATOM 378 C GLN A 30 6.040 -5.587 2.736 1.00 0.00 C ATOM 379 O GLN A 30 5.514 -6.151 1.776 1.00 0.00 O ATOM 380 CB GLN A 30 7.041 -6.652 4.766 1.00 0.00 C ATOM 381 CG GLN A 30 6.823 -7.299 6.124 1.00 0.00 C ATOM 382 CD GLN A 30 7.988 -8.174 6.547 1.00 0.00 C ATOM 383 OE1 GLN A 30 7.798 -9.298 7.012 1.00 0.00 O ATOM 384 NE2 GLN A 30 9.202 -7.661 6.387 1.00 0.00 N ATOM 0 H GLN A 30 4.616 -7.609 3.348 1.00 0.00 H new ATOM 0 HA GLN A 30 5.460 -5.197 4.755 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.447 -7.395 4.080 1.00 0.00 H new ATOM 0 HB3 GLN A 30 7.789 -5.865 4.863 1.00 0.00 H new ATOM 0 HG2 GLN A 30 6.667 -6.522 6.872 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.914 -7.900 6.094 1.00 0.00 H new ATOM 0 HE21 GLN A 30 9.313 -6.725 5.997 1.00 0.00 H new ATOM 0 HE22 GLN A 30 10.024 -8.203 6.654 1.00 0.00 H new ATOM 393 N TRP A 31 6.863 -4.553 2.606 1.00 0.00 N ATOM 394 CA TRP A 31 7.204 -4.007 1.297 1.00 0.00 C ATOM 395 C TRP A 31 8.481 -3.178 1.369 1.00 0.00 C ATOM 396 O TRP A 31 9.132 -3.112 2.412 1.00 0.00 O ATOM 397 CB TRP A 31 6.054 -3.151 0.763 1.00 0.00 C ATOM 398 CG TRP A 31 4.796 -3.930 0.522 1.00 0.00 C ATOM 399 CD1 TRP A 31 4.449 -4.593 -0.621 1.00 0.00 C ATOM 400 CD2 TRP A 31 3.718 -4.124 1.444 1.00 0.00 C ATOM 401 NE1 TRP A 31 3.220 -5.188 -0.464 1.00 0.00 N ATOM 402 CE2 TRP A 31 2.751 -4.916 0.794 1.00 0.00 C ATOM 403 CE3 TRP A 31 3.477 -3.708 2.756 1.00 0.00 C ATOM 404 CZ2 TRP A 31 1.564 -5.297 1.412 1.00 0.00 C ATOM 405 CZ3 TRP A 31 2.297 -4.087 3.368 1.00 0.00 C ATOM 406 CH2 TRP A 31 1.353 -4.875 2.697 1.00 0.00 C ATOM 0 H TRP A 31 7.307 -4.076 3.391 1.00 0.00 H new ATOM 0 HA TRP A 31 7.373 -4.841 0.616 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.847 -2.350 1.473 1.00 0.00 H new ATOM 0 HB3 TRP A 31 6.365 -2.679 -0.169 1.00 0.00 H new ATOM 0 HD1 TRP A 31 5.052 -4.642 -1.516 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.736 -5.742 -1.170 1.00 0.00 H new ATOM 0 HE3 TRP A 31 4.199 -3.102 3.282 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.835 -5.904 0.896 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 2.099 -3.770 4.381 1.00 0.00 H new ATOM 0 HH2 TRP A 31 0.441 -5.155 3.203 1.00 0.00 H new ATOM 417 N HIS A 32 8.834 -2.544 0.255 1.00 0.00 N ATOM 418 CA HIS A 32 10.034 -1.718 0.193 1.00 0.00 C ATOM 419 C HIS A 32 9.674 -0.255 -0.051 1.00 0.00 C ATOM 420 O HIS A 32 8.578 0.055 -0.517 1.00 0.00 O ATOM 421 CB HIS A 32 10.966 -2.216 -0.912 1.00 0.00 C ATOM 422 CG HIS A 32 11.744 -3.439 -0.533 1.00 0.00 C ATOM 423 ND1 HIS A 32 11.894 -4.524 -1.370 1.00 0.00 N ATOM 424 CD2 HIS A 32 12.418 -3.743 0.600 1.00 0.00 C ATOM 425 CE1 HIS A 32 12.625 -5.444 -0.767 1.00 0.00 C ATOM 426 NE2 HIS A 32 12.957 -4.994 0.430 1.00 0.00 N ATOM 0 H HIS A 32 8.306 -2.587 -0.617 1.00 0.00 H new ATOM 0 HA HIS A 32 10.547 -1.794 1.152 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.377 -2.432 -1.803 1.00 0.00 H new ATOM 0 HB3 HIS A 32 11.662 -1.420 -1.175 1.00 0.00 H new ATOM 0 HD2 HIS A 32 12.514 -3.118 1.475 1.00 0.00 H new ATOM 0 HE1 HIS A 32 12.904 -6.401 -1.182 1.00 0.00 H new ATOM 0 HE2 HIS A 32 13.522 -5.495 1.116 1.00 0.00 H new ATOM 434 N ASN A 33 10.603 0.639 0.269 1.00 0.00 N ATOM 435 CA ASN A 33 10.383 2.069 0.086 1.00 0.00 C ATOM 436 C ASN A 33 9.879 2.366 -1.323 1.00 0.00 C ATOM 437 O ASN A 33 9.227 3.384 -1.558 1.00 0.00 O ATOM 438 CB ASN A 33 11.676 2.844 0.351 1.00 0.00 C ATOM 439 CG ASN A 33 11.768 3.343 1.780 1.00 0.00 C ATOM 440 OD1 ASN A 33 11.840 4.547 2.025 1.00 0.00 O ATOM 441 ND2 ASN A 33 11.767 2.417 2.731 1.00 0.00 N ATOM 0 H ASN A 33 11.516 0.399 0.656 1.00 0.00 H new ATOM 0 HA ASN A 33 9.623 2.388 0.800 1.00 0.00 H new ATOM 0 HB2 ASN A 33 12.531 2.203 0.137 1.00 0.00 H new ATOM 0 HB3 ASN A 33 11.735 3.692 -0.332 1.00 0.00 H new ATOM 0 HD21 ASN A 33 11.828 2.693 3.711 1.00 0.00 H new ATOM 0 HD22 ASN A 33 11.706 1.430 2.482 1.00 0.00 H new ATOM 448 N ASP A 34 10.185 1.471 -2.256 1.00 0.00 N ATOM 449 CA ASP A 34 9.762 1.636 -3.642 1.00 0.00 C ATOM 450 C ASP A 34 8.610 0.692 -3.974 1.00 0.00 C ATOM 451 O ASP A 34 7.559 1.122 -4.450 1.00 0.00 O ATOM 452 CB ASP A 34 10.935 1.382 -4.589 1.00 0.00 C ATOM 453 CG ASP A 34 10.570 1.623 -6.041 1.00 0.00 C ATOM 454 OD1 ASP A 34 9.713 2.494 -6.300 1.00 0.00 O ATOM 455 OD2 ASP A 34 11.142 0.942 -6.917 1.00 0.00 O ATOM 0 H ASP A 34 10.724 0.624 -2.078 1.00 0.00 H new ATOM 0 HA ASP A 34 9.417 2.662 -3.771 1.00 0.00 H new ATOM 0 HB2 ASP A 34 11.767 2.030 -4.314 1.00 0.00 H new ATOM 0 HB3 ASP A 34 11.279 0.355 -4.470 1.00 0.00 H new ATOM 460 N CYS A 35 8.815 -0.596 -3.721 1.00 0.00 N ATOM 461 CA CYS A 35 7.796 -1.601 -3.994 1.00 0.00 C ATOM 462 C CYS A 35 6.463 -1.210 -3.362 1.00 0.00 C ATOM 463 O CYS A 35 5.403 -1.390 -3.962 1.00 0.00 O ATOM 464 CB CYS A 35 8.242 -2.966 -3.466 1.00 0.00 C ATOM 465 SG CYS A 35 9.753 -3.611 -4.253 1.00 0.00 S ATOM 0 H CYS A 35 9.679 -0.968 -3.327 1.00 0.00 H new ATOM 0 HA CYS A 35 7.662 -1.662 -5.074 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.409 -2.891 -2.391 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.434 -3.682 -3.614 1.00 0.00 H new ATOM 0 HG CYS A 35 10.601 -3.970 -3.335 1.00 0.00 H new ATOM 470 N PHE A 36 6.525 -0.673 -2.148 1.00 0.00 N ATOM 471 CA PHE A 36 5.323 -0.256 -1.434 1.00 0.00 C ATOM 472 C PHE A 36 4.561 0.804 -2.224 1.00 0.00 C ATOM 473 O PHE A 36 4.796 2.001 -2.063 1.00 0.00 O ATOM 474 CB PHE A 36 5.689 0.287 -0.051 1.00 0.00 C ATOM 475 CG PHE A 36 4.534 0.307 0.909 1.00 0.00 C ATOM 476 CD1 PHE A 36 3.724 -0.806 1.062 1.00 0.00 C ATOM 477 CD2 PHE A 36 4.259 1.439 1.659 1.00 0.00 C ATOM 478 CE1 PHE A 36 2.660 -0.790 1.944 1.00 0.00 C ATOM 479 CE2 PHE A 36 3.197 1.462 2.543 1.00 0.00 C ATOM 480 CZ PHE A 36 2.397 0.345 2.687 1.00 0.00 C ATOM 0 H PHE A 36 7.394 -0.516 -1.638 1.00 0.00 H new ATOM 0 HA PHE A 36 4.679 -1.128 -1.316 1.00 0.00 H new ATOM 0 HB2 PHE A 36 6.490 -0.321 0.369 1.00 0.00 H new ATOM 0 HB3 PHE A 36 6.080 1.299 -0.158 1.00 0.00 H new ATOM 0 HD1 PHE A 36 3.926 -1.697 0.485 1.00 0.00 H new ATOM 0 HD2 PHE A 36 4.882 2.314 1.551 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.035 -1.664 2.052 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.993 2.352 3.120 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.568 0.359 3.379 1.00 0.00 H new ATOM 490 N ASN A 37 3.649 0.354 -3.079 1.00 0.00 N ATOM 491 CA ASN A 37 2.853 1.263 -3.896 1.00 0.00 C ATOM 492 C ASN A 37 1.423 0.751 -4.043 1.00 0.00 C ATOM 493 O ASN A 37 1.172 -0.453 -3.978 1.00 0.00 O ATOM 494 CB ASN A 37 3.490 1.432 -5.277 1.00 0.00 C ATOM 495 CG ASN A 37 4.235 0.190 -5.726 1.00 0.00 C ATOM 496 OD1 ASN A 37 3.643 -0.877 -5.892 1.00 0.00 O ATOM 497 ND2 ASN A 37 5.541 0.323 -5.924 1.00 0.00 N ATOM 0 H ASN A 37 3.443 -0.634 -3.224 1.00 0.00 H new ATOM 0 HA ASN A 37 2.825 2.231 -3.395 1.00 0.00 H new ATOM 0 HB2 ASN A 37 2.715 1.670 -6.005 1.00 0.00 H new ATOM 0 HB3 ASN A 37 4.178 2.277 -5.256 1.00 0.00 H new ATOM 0 HD21 ASN A 37 6.095 -0.478 -6.226 1.00 0.00 H new ATOM 0 HD22 ASN A 37 5.990 1.226 -5.774 1.00 0.00 H new ATOM 504 N CYS A 38 0.487 1.674 -4.242 1.00 0.00 N ATOM 505 CA CYS A 38 -0.918 1.318 -4.398 1.00 0.00 C ATOM 506 C CYS A 38 -1.079 0.152 -5.368 1.00 0.00 C ATOM 507 O CYS A 38 -0.141 -0.214 -6.078 1.00 0.00 O ATOM 508 CB CYS A 38 -1.718 2.524 -4.895 1.00 0.00 C ATOM 509 SG CYS A 38 -3.524 2.324 -4.759 1.00 0.00 S ATOM 0 H CYS A 38 0.677 2.675 -4.299 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.301 1.012 -3.424 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.417 3.405 -4.328 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.461 2.712 -5.937 1.00 0.00 H new ATOM 0 HG CYS A 38 -4.078 3.488 -4.596 1.00 0.00 H new ATOM 514 N LYS A 39 -2.274 -0.429 -5.394 1.00 0.00 N ATOM 515 CA LYS A 39 -2.560 -1.553 -6.277 1.00 0.00 C ATOM 516 C LYS A 39 -3.426 -1.114 -7.453 1.00 0.00 C ATOM 517 O LYS A 39 -3.523 -1.814 -8.462 1.00 0.00 O ATOM 518 CB LYS A 39 -3.262 -2.670 -5.502 1.00 0.00 C ATOM 519 CG LYS A 39 -2.975 -4.060 -6.045 1.00 0.00 C ATOM 520 CD LYS A 39 -4.027 -4.493 -7.052 1.00 0.00 C ATOM 521 CE LYS A 39 -3.463 -5.491 -8.052 1.00 0.00 C ATOM 522 NZ LYS A 39 -2.708 -4.816 -9.144 1.00 0.00 N ATOM 0 H LYS A 39 -3.061 -0.139 -4.813 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.613 -1.928 -6.666 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -2.953 -2.626 -4.458 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -4.338 -2.495 -5.524 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -1.992 -4.072 -6.516 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -2.942 -4.774 -5.222 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -4.872 -4.939 -6.528 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -4.406 -3.619 -7.582 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -2.806 -6.191 -7.535 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -4.277 -6.075 -8.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -3.051 -5.157 -10.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -2.850 -3.788 -9.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -1.695 -5.032 -9.050 1.00 0.00 H new ATOM 536 N LYS A 40 -4.052 0.050 -7.319 1.00 0.00 N ATOM 537 CA LYS A 40 -4.908 0.585 -8.371 1.00 0.00 C ATOM 538 C LYS A 40 -4.152 1.600 -9.224 1.00 0.00 C ATOM 539 O LYS A 40 -4.031 1.438 -10.439 1.00 0.00 O ATOM 540 CB LYS A 40 -6.151 1.239 -7.764 1.00 0.00 C ATOM 541 CG LYS A 40 -7.363 1.208 -8.678 1.00 0.00 C ATOM 542 CD LYS A 40 -8.542 1.947 -8.067 1.00 0.00 C ATOM 543 CE LYS A 40 -9.177 1.148 -6.940 1.00 0.00 C ATOM 544 NZ LYS A 40 -10.089 0.090 -7.456 1.00 0.00 N ATOM 0 H LYS A 40 -3.982 0.642 -6.491 1.00 0.00 H new ATOM 0 HA LYS A 40 -5.216 -0.243 -9.009 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.398 0.734 -6.830 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.921 2.275 -7.515 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -7.108 1.658 -9.637 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.644 0.174 -8.876 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -8.210 2.913 -7.687 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -9.287 2.146 -8.838 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -8.395 0.690 -6.334 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -9.733 1.820 -6.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -10.502 -0.432 -6.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -10.850 0.529 -8.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -9.553 -0.567 -8.059 1.00 0.00 H new ATOM 558 N CYS A 41 -3.644 2.645 -8.580 1.00 0.00 N ATOM 559 CA CYS A 41 -2.899 3.686 -9.278 1.00 0.00 C ATOM 560 C CYS A 41 -1.397 3.439 -9.178 1.00 0.00 C ATOM 561 O CYS A 41 -0.608 4.041 -9.907 1.00 0.00 O ATOM 562 CB CYS A 41 -3.241 5.061 -8.702 1.00 0.00 C ATOM 563 SG CYS A 41 -2.675 5.311 -6.989 1.00 0.00 S ATOM 0 H CYS A 41 -3.735 2.794 -7.575 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.185 3.660 -10.330 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.797 5.829 -9.336 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -4.321 5.201 -8.740 1.00 0.00 H new ATOM 0 HG CYS A 41 -3.097 4.332 -6.245 1.00 0.00 H new ATOM 568 N SER A 42 -1.008 2.550 -8.270 1.00 0.00 N ATOM 569 CA SER A 42 0.400 2.226 -8.071 1.00 0.00 C ATOM 570 C SER A 42 1.200 3.475 -7.713 1.00 0.00 C ATOM 571 O SER A 42 2.198 3.794 -8.361 1.00 0.00 O ATOM 572 CB SER A 42 0.979 1.579 -9.331 1.00 0.00 C ATOM 573 OG SER A 42 1.318 2.559 -10.297 1.00 0.00 O ATOM 0 H SER A 42 -1.648 2.041 -7.660 1.00 0.00 H new ATOM 0 HA SER A 42 0.472 1.521 -7.243 1.00 0.00 H new ATOM 0 HB2 SER A 42 1.864 0.998 -9.072 1.00 0.00 H new ATOM 0 HB3 SER A 42 0.253 0.883 -9.753 1.00 0.00 H new ATOM 0 HG SER A 42 0.624 3.251 -10.319 1.00 0.00 H new ATOM 579 N LEU A 43 0.754 4.178 -6.679 1.00 0.00 N ATOM 580 CA LEU A 43 1.427 5.393 -6.233 1.00 0.00 C ATOM 581 C LEU A 43 2.231 5.136 -4.963 1.00 0.00 C ATOM 582 O LEU A 43 1.863 4.294 -4.143 1.00 0.00 O ATOM 583 CB LEU A 43 0.405 6.505 -5.986 1.00 0.00 C ATOM 584 CG LEU A 43 0.947 7.785 -5.349 1.00 0.00 C ATOM 585 CD1 LEU A 43 1.682 8.625 -6.382 1.00 0.00 C ATOM 586 CD2 LEU A 43 -0.183 8.584 -4.715 1.00 0.00 C ATOM 0 H LEU A 43 -0.071 3.928 -6.133 1.00 0.00 H new ATOM 0 HA LEU A 43 2.114 5.707 -7.019 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.057 6.764 -6.938 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.384 6.110 -5.346 1.00 0.00 H new ATOM 0 HG LEU A 43 1.654 7.508 -4.567 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.061 9.532 -5.911 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.515 8.053 -6.790 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.997 8.893 -7.187 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.220 9.492 -4.266 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -0.913 8.851 -5.479 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.666 7.983 -3.945 1.00 0.00 H new ATOM 598 N SER A 44 3.330 5.867 -4.805 1.00 0.00 N ATOM 599 CA SER A 44 4.188 5.717 -3.636 1.00 0.00 C ATOM 600 C SER A 44 3.381 5.861 -2.349 1.00 0.00 C ATOM 601 O SER A 44 2.780 6.906 -2.092 1.00 0.00 O ATOM 602 CB SER A 44 5.312 6.753 -3.665 1.00 0.00 C ATOM 603 OG SER A 44 6.051 6.739 -2.455 1.00 0.00 O ATOM 0 H SER A 44 3.647 6.570 -5.473 1.00 0.00 H new ATOM 0 HA SER A 44 4.624 4.718 -3.662 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.978 6.548 -4.504 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.892 7.746 -3.826 1.00 0.00 H new ATOM 0 HG SER A 44 6.765 7.409 -2.500 1.00 0.00 H new ATOM 609 N LEU A 45 3.372 4.806 -1.542 1.00 0.00 N ATOM 610 CA LEU A 45 2.640 4.813 -0.280 1.00 0.00 C ATOM 611 C LEU A 45 3.584 5.042 0.896 1.00 0.00 C ATOM 612 O LEU A 45 3.198 5.621 1.912 1.00 0.00 O ATOM 613 CB LEU A 45 1.888 3.494 -0.097 1.00 0.00 C ATOM 614 CG LEU A 45 0.681 3.276 -1.010 1.00 0.00 C ATOM 615 CD1 LEU A 45 0.128 1.870 -0.838 1.00 0.00 C ATOM 616 CD2 LEU A 45 -0.396 4.313 -0.726 1.00 0.00 C ATOM 0 H LEU A 45 3.864 3.934 -1.739 1.00 0.00 H new ATOM 0 HA LEU A 45 1.922 5.632 -0.309 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.589 2.675 -0.254 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.551 3.432 0.938 1.00 0.00 H new ATOM 0 HG LEU A 45 1.006 3.392 -2.044 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.730 1.734 -1.496 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.899 1.142 -1.092 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.181 1.725 0.197 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.248 4.143 -1.385 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.718 4.229 0.312 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.005 5.311 -0.902 1.00 0.00 H new ATOM 628 N VAL A 46 4.823 4.585 0.750 1.00 0.00 N ATOM 629 CA VAL A 46 5.824 4.743 1.799 1.00 0.00 C ATOM 630 C VAL A 46 5.713 6.111 2.464 1.00 0.00 C ATOM 631 O VAL A 46 5.879 7.143 1.815 1.00 0.00 O ATOM 632 CB VAL A 46 7.250 4.568 1.245 1.00 0.00 C ATOM 633 CG1 VAL A 46 7.448 5.422 0.001 1.00 0.00 C ATOM 634 CG2 VAL A 46 8.281 4.914 2.309 1.00 0.00 C ATOM 0 H VAL A 46 5.158 4.103 -0.084 1.00 0.00 H new ATOM 0 HA VAL A 46 5.632 3.966 2.539 1.00 0.00 H new ATOM 0 HB VAL A 46 7.387 3.523 0.965 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.461 5.286 -0.377 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.732 5.122 -0.764 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.292 6.471 0.252 1.00 0.00 H new ATOM 0 HG21 VAL A 46 9.283 4.785 1.900 1.00 0.00 H new ATOM 0 HG22 VAL A 46 8.148 5.950 2.622 1.00 0.00 H new ATOM 0 HG23 VAL A 46 8.152 4.256 3.168 1.00 0.00 H new ATOM 644 N GLY A 47 5.430 6.110 3.763 1.00 0.00 N ATOM 645 CA GLY A 47 5.302 7.357 4.495 1.00 0.00 C ATOM 646 C GLY A 47 3.945 8.005 4.303 1.00 0.00 C ATOM 647 O GLY A 47 3.821 9.228 4.358 1.00 0.00 O ATOM 0 H GLY A 47 5.287 5.268 4.321 1.00 0.00 H new ATOM 0 HA2 GLY A 47 5.465 7.170 5.556 1.00 0.00 H new ATOM 0 HA3 GLY A 47 6.080 8.047 4.170 1.00 0.00 H new ATOM 651 N ARG A 48 2.926 7.183 4.075 1.00 0.00 N ATOM 652 CA ARG A 48 1.571 7.683 3.872 1.00 0.00 C ATOM 653 C ARG A 48 0.559 6.841 4.642 1.00 0.00 C ATOM 654 O ARG A 48 0.923 5.884 5.324 1.00 0.00 O ATOM 655 CB ARG A 48 1.223 7.683 2.382 1.00 0.00 C ATOM 656 CG ARG A 48 2.200 8.474 1.528 1.00 0.00 C ATOM 657 CD ARG A 48 1.574 8.890 0.206 1.00 0.00 C ATOM 658 NE ARG A 48 0.937 10.201 0.291 1.00 0.00 N ATOM 659 CZ ARG A 48 -0.047 10.594 -0.511 1.00 0.00 C ATOM 660 NH1 ARG A 48 -0.503 9.780 -1.453 1.00 0.00 N ATOM 661 NH2 ARG A 48 -0.576 11.803 -0.372 1.00 0.00 N ATOM 0 H ARG A 48 3.013 6.168 4.026 1.00 0.00 H new ATOM 0 HA ARG A 48 1.528 8.705 4.249 1.00 0.00 H new ATOM 0 HB2 ARG A 48 1.192 6.654 2.025 1.00 0.00 H new ATOM 0 HB3 ARG A 48 0.223 8.096 2.251 1.00 0.00 H new ATOM 0 HG2 ARG A 48 2.526 9.360 2.072 1.00 0.00 H new ATOM 0 HG3 ARG A 48 3.089 7.872 1.338 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.341 8.909 -0.568 1.00 0.00 H new ATOM 0 HD3 ARG A 48 0.836 8.147 -0.095 1.00 0.00 H new ATOM 0 HE ARG A 48 1.265 10.851 1.005 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -0.098 8.850 -1.563 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -1.258 10.084 -2.068 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -0.227 12.432 0.351 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -1.331 12.103 -0.988 1.00 0.00 H new ATOM 675 N GLY A 49 -0.715 7.206 4.529 1.00 0.00 N ATOM 676 CA GLY A 49 -1.760 6.474 5.220 1.00 0.00 C ATOM 677 C GLY A 49 -2.416 5.428 4.339 1.00 0.00 C ATOM 678 O GLY A 49 -3.629 5.456 4.129 1.00 0.00 O ATOM 0 H GLY A 49 -1.041 7.995 3.971 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -1.338 5.990 6.101 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.517 7.174 5.573 1.00 0.00 H new ATOM 682 N PHE A 50 -1.613 4.505 3.822 1.00 0.00 N ATOM 683 CA PHE A 50 -2.122 3.447 2.957 1.00 0.00 C ATOM 684 C PHE A 50 -3.209 2.643 3.663 1.00 0.00 C ATOM 685 O PHE A 50 -3.280 2.619 4.893 1.00 0.00 O ATOM 686 CB PHE A 50 -0.984 2.519 2.526 1.00 0.00 C ATOM 687 CG PHE A 50 -0.282 1.857 3.677 1.00 0.00 C ATOM 688 CD1 PHE A 50 0.763 2.493 4.327 1.00 0.00 C ATOM 689 CD2 PHE A 50 -0.668 0.598 4.109 1.00 0.00 C ATOM 690 CE1 PHE A 50 1.411 1.886 5.387 1.00 0.00 C ATOM 691 CE2 PHE A 50 -0.025 -0.013 5.169 1.00 0.00 C ATOM 692 CZ PHE A 50 1.017 0.631 5.808 1.00 0.00 C ATOM 0 H PHE A 50 -0.607 4.468 3.987 1.00 0.00 H new ATOM 0 HA PHE A 50 -2.556 3.913 2.072 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -1.383 1.751 1.864 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -0.258 3.091 1.949 1.00 0.00 H new ATOM 0 HD1 PHE A 50 1.075 3.474 4.002 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.480 0.089 3.612 1.00 0.00 H new ATOM 0 HE1 PHE A 50 2.224 2.393 5.885 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -0.337 -0.993 5.498 1.00 0.00 H new ATOM 0 HZ PHE A 50 1.522 0.154 6.635 1.00 0.00 H new ATOM 702 N LEU A 51 -4.055 1.986 2.877 1.00 0.00 N ATOM 703 CA LEU A 51 -5.140 1.180 3.426 1.00 0.00 C ATOM 704 C LEU A 51 -4.813 -0.307 3.337 1.00 0.00 C ATOM 705 O LEU A 51 -3.732 -0.691 2.888 1.00 0.00 O ATOM 706 CB LEU A 51 -6.445 1.472 2.683 1.00 0.00 C ATOM 707 CG LEU A 51 -6.860 2.942 2.608 1.00 0.00 C ATOM 708 CD1 LEU A 51 -6.259 3.604 1.378 1.00 0.00 C ATOM 709 CD2 LEU A 51 -8.376 3.068 2.596 1.00 0.00 C ATOM 0 H LEU A 51 -4.011 1.996 1.858 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.260 1.444 4.477 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.355 1.088 1.667 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -7.247 0.913 3.165 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.480 3.453 3.493 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -6.565 4.649 1.341 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -5.172 3.546 1.428 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -6.609 3.092 0.482 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.653 4.121 2.542 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.778 2.542 1.730 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.785 2.631 3.507 1.00 0.00 H new ATOM 721 N THR A 52 -5.755 -1.142 3.765 1.00 0.00 N ATOM 722 CA THR A 52 -5.568 -2.587 3.733 1.00 0.00 C ATOM 723 C THR A 52 -6.768 -3.283 3.101 1.00 0.00 C ATOM 724 O THR A 52 -7.780 -3.514 3.762 1.00 0.00 O ATOM 725 CB THR A 52 -5.344 -3.156 5.146 1.00 0.00 C ATOM 726 OG1 THR A 52 -6.347 -2.660 6.039 1.00 0.00 O ATOM 727 CG2 THR A 52 -3.964 -2.782 5.668 1.00 0.00 C ATOM 0 H THR A 52 -6.656 -0.842 4.138 1.00 0.00 H new ATOM 0 HA THR A 52 -4.681 -2.777 3.128 1.00 0.00 H new ATOM 0 HB THR A 52 -5.412 -4.242 5.091 1.00 0.00 H new ATOM 0 HG1 THR A 52 -7.228 -2.736 5.616 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.829 -3.195 6.668 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.201 -3.186 5.002 1.00 0.00 H new ATOM 0 HG23 THR A 52 -3.872 -1.697 5.708 1.00 0.00 H new ATOM 735 N GLU A 53 -6.648 -3.615 1.820 1.00 0.00 N ATOM 736 CA GLU A 53 -7.725 -4.285 1.100 1.00 0.00 C ATOM 737 C GLU A 53 -7.707 -5.787 1.370 1.00 0.00 C ATOM 738 O GLU A 53 -6.730 -6.323 1.892 1.00 0.00 O ATOM 739 CB GLU A 53 -7.603 -4.024 -0.402 1.00 0.00 C ATOM 740 CG GLU A 53 -8.942 -3.948 -1.117 1.00 0.00 C ATOM 741 CD GLU A 53 -9.773 -2.759 -0.674 1.00 0.00 C ATOM 742 OE1 GLU A 53 -9.410 -2.126 0.339 1.00 0.00 O ATOM 743 OE2 GLU A 53 -10.786 -2.462 -1.341 1.00 0.00 O ATOM 0 H GLU A 53 -5.816 -3.431 1.259 1.00 0.00 H new ATOM 0 HA GLU A 53 -8.673 -3.881 1.456 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.064 -3.089 -0.557 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -7.004 -4.816 -0.852 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -8.773 -3.888 -2.192 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -9.501 -4.866 -0.933 1.00 0.00 H new ATOM 750 N ARG A 54 -8.796 -6.459 1.012 1.00 0.00 N ATOM 751 CA ARG A 54 -8.908 -7.898 1.216 1.00 0.00 C ATOM 752 C ARG A 54 -7.543 -8.571 1.102 1.00 0.00 C ATOM 753 O ARG A 54 -6.957 -8.983 2.103 1.00 0.00 O ATOM 754 CB ARG A 54 -9.874 -8.506 0.199 1.00 0.00 C ATOM 755 CG ARG A 54 -11.290 -7.961 0.302 1.00 0.00 C ATOM 756 CD ARG A 54 -12.055 -8.149 -0.998 1.00 0.00 C ATOM 757 NE ARG A 54 -13.230 -7.284 -1.072 1.00 0.00 N ATOM 758 CZ ARG A 54 -14.242 -7.489 -1.907 1.00 0.00 C ATOM 759 NH1 ARG A 54 -14.224 -8.525 -2.735 1.00 0.00 N ATOM 760 NH2 ARG A 54 -15.276 -6.657 -1.915 1.00 0.00 N ATOM 0 H ARG A 54 -9.614 -6.030 0.579 1.00 0.00 H new ATOM 0 HA ARG A 54 -9.295 -8.068 2.221 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -9.495 -8.320 -0.806 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.899 -9.587 0.336 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -11.817 -8.465 1.112 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -11.256 -6.901 0.555 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -11.396 -7.938 -1.840 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -12.365 -9.190 -1.089 1.00 0.00 H new ATOM 0 HE ARG A 54 -13.276 -6.478 -0.448 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -13.431 -9.167 -2.732 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -15.003 -8.680 -3.375 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -15.294 -5.859 -1.279 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -16.053 -6.815 -2.557 1.00 0.00 H new ATOM 774 N ASP A 55 -7.043 -8.678 -0.124 1.00 0.00 N ATOM 775 CA ASP A 55 -5.747 -9.300 -0.370 1.00 0.00 C ATOM 776 C ASP A 55 -4.818 -8.345 -1.112 1.00 0.00 C ATOM 777 O ASP A 55 -3.930 -8.775 -1.849 1.00 0.00 O ATOM 778 CB ASP A 55 -5.920 -10.590 -1.173 1.00 0.00 C ATOM 779 CG ASP A 55 -6.839 -11.581 -0.485 1.00 0.00 C ATOM 780 OD1 ASP A 55 -6.478 -12.065 0.609 1.00 0.00 O ATOM 781 OD2 ASP A 55 -7.919 -11.873 -1.039 1.00 0.00 O ATOM 0 H ASP A 55 -7.515 -8.342 -0.963 1.00 0.00 H new ATOM 0 HA ASP A 55 -5.298 -9.539 0.594 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -6.321 -10.351 -2.158 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -4.945 -11.051 -1.329 1.00 0.00 H new ATOM 786 N ASP A 56 -5.030 -7.049 -0.915 1.00 0.00 N ATOM 787 CA ASP A 56 -4.212 -6.032 -1.566 1.00 0.00 C ATOM 788 C ASP A 56 -4.261 -4.718 -0.794 1.00 0.00 C ATOM 789 O ASP A 56 -5.076 -4.551 0.114 1.00 0.00 O ATOM 790 CB ASP A 56 -4.683 -5.811 -3.004 1.00 0.00 C ATOM 791 CG ASP A 56 -4.356 -6.983 -3.908 1.00 0.00 C ATOM 792 OD1 ASP A 56 -3.201 -7.458 -3.869 1.00 0.00 O ATOM 793 OD2 ASP A 56 -5.254 -7.427 -4.654 1.00 0.00 O ATOM 0 H ASP A 56 -5.762 -6.677 -0.309 1.00 0.00 H new ATOM 0 HA ASP A 56 -3.181 -6.386 -1.580 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -5.760 -5.642 -3.008 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -4.217 -4.909 -3.401 1.00 0.00 H new ATOM 798 N ILE A 57 -3.384 -3.789 -1.159 1.00 0.00 N ATOM 799 CA ILE A 57 -3.328 -2.491 -0.500 1.00 0.00 C ATOM 800 C ILE A 57 -3.716 -1.370 -1.459 1.00 0.00 C ATOM 801 O ILE A 57 -3.716 -1.553 -2.678 1.00 0.00 O ATOM 802 CB ILE A 57 -1.923 -2.205 0.063 1.00 0.00 C ATOM 803 CG1 ILE A 57 -0.869 -2.350 -1.037 1.00 0.00 C ATOM 804 CG2 ILE A 57 -1.618 -3.141 1.223 1.00 0.00 C ATOM 805 CD1 ILE A 57 0.436 -1.655 -0.718 1.00 0.00 C ATOM 0 H ILE A 57 -2.702 -3.912 -1.908 1.00 0.00 H new ATOM 0 HA ILE A 57 -4.041 -2.525 0.324 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.897 -1.180 0.432 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.675 -3.409 -1.206 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -1.268 -1.946 -1.967 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -0.622 -2.927 1.611 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.354 -2.993 2.013 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.659 -4.174 0.877 1.00 0.00 H new ATOM 0 HD11 ILE A 57 1.136 -1.800 -1.541 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.256 -0.589 -0.578 1.00 0.00 H new ATOM 0 HD13 ILE A 57 0.858 -2.075 0.195 1.00 0.00 H new ATOM 817 N LEU A 58 -4.045 -0.210 -0.903 1.00 0.00 N ATOM 818 CA LEU A 58 -4.433 0.942 -1.709 1.00 0.00 C ATOM 819 C LEU A 58 -4.053 2.246 -1.014 1.00 0.00 C ATOM 820 O LEU A 58 -3.681 2.251 0.160 1.00 0.00 O ATOM 821 CB LEU A 58 -5.938 0.916 -1.980 1.00 0.00 C ATOM 822 CG LEU A 58 -6.491 -0.380 -2.575 1.00 0.00 C ATOM 823 CD1 LEU A 58 -7.967 -0.533 -2.245 1.00 0.00 C ATOM 824 CD2 LEU A 58 -6.274 -0.410 -4.081 1.00 0.00 C ATOM 0 H LEU A 58 -4.051 -0.042 0.103 1.00 0.00 H new ATOM 0 HA LEU A 58 -3.898 0.887 -2.657 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -6.459 1.113 -1.043 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -6.179 1.735 -2.658 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.953 -1.218 -2.133 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -8.342 -1.461 -2.677 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -8.097 -0.558 -1.163 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.521 0.310 -2.658 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.673 -1.339 -4.488 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -6.786 0.436 -4.539 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -5.207 -0.349 -4.296 1.00 0.00 H new ATOM 836 N CYS A 59 -4.151 3.351 -1.746 1.00 0.00 N ATOM 837 CA CYS A 59 -3.819 4.662 -1.201 1.00 0.00 C ATOM 838 C CYS A 59 -5.081 5.411 -0.781 1.00 0.00 C ATOM 839 O CYS A 59 -6.184 5.134 -1.254 1.00 0.00 O ATOM 840 CB CYS A 59 -3.043 5.484 -2.231 1.00 0.00 C ATOM 841 SG CYS A 59 -4.030 5.988 -3.676 1.00 0.00 S ATOM 0 H CYS A 59 -4.458 3.364 -2.719 1.00 0.00 H new ATOM 0 HA CYS A 59 -3.195 4.515 -0.320 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -2.648 6.376 -1.745 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.187 4.903 -2.574 1.00 0.00 H new ATOM 0 HG CYS A 59 -3.387 5.691 -4.766 1.00 0.00 H new ATOM 846 N PRO A 60 -4.916 6.384 0.127 1.00 0.00 N ATOM 847 CA PRO A 60 -6.029 7.194 0.630 1.00 0.00 C ATOM 848 C PRO A 60 -6.911 7.729 -0.493 1.00 0.00 C ATOM 849 O PRO A 60 -8.112 7.929 -0.311 1.00 0.00 O ATOM 850 CB PRO A 60 -5.330 8.347 1.356 1.00 0.00 C ATOM 851 CG PRO A 60 -4.007 7.793 1.759 1.00 0.00 C ATOM 852 CD PRO A 60 -3.630 6.768 0.734 1.00 0.00 C ATOM 0 HA PRO A 60 -6.699 6.615 1.266 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -5.215 9.213 0.705 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -5.903 8.674 2.223 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -3.257 8.583 1.808 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -4.063 7.344 2.751 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -2.945 7.178 -0.008 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -3.132 5.912 1.189 1.00 0.00 H new ATOM 860 N ASP A 61 -6.308 7.958 -1.654 1.00 0.00 N ATOM 861 CA ASP A 61 -7.039 8.468 -2.809 1.00 0.00 C ATOM 862 C ASP A 61 -7.995 7.413 -3.356 1.00 0.00 C ATOM 863 O ASP A 61 -9.191 7.663 -3.507 1.00 0.00 O ATOM 864 CB ASP A 61 -6.064 8.907 -3.903 1.00 0.00 C ATOM 865 CG ASP A 61 -6.638 8.730 -5.295 1.00 0.00 C ATOM 866 OD1 ASP A 61 -7.854 8.959 -5.469 1.00 0.00 O ATOM 867 OD2 ASP A 61 -5.872 8.363 -6.209 1.00 0.00 O ATOM 0 H ASP A 61 -5.314 7.799 -1.821 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.623 9.330 -2.487 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -5.801 9.954 -3.752 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -5.143 8.331 -3.817 1.00 0.00 H new ATOM 872 N CYS A 62 -7.460 6.233 -3.652 1.00 0.00 N ATOM 873 CA CYS A 62 -8.264 5.140 -4.184 1.00 0.00 C ATOM 874 C CYS A 62 -9.222 4.603 -3.124 1.00 0.00 C ATOM 875 O CYS A 62 -10.395 4.357 -3.399 1.00 0.00 O ATOM 876 CB CYS A 62 -7.361 4.013 -4.689 1.00 0.00 C ATOM 877 SG CYS A 62 -6.337 4.468 -6.125 1.00 0.00 S ATOM 0 H CYS A 62 -6.472 6.010 -3.532 1.00 0.00 H new ATOM 0 HA CYS A 62 -8.851 5.527 -5.017 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.708 3.694 -3.877 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.981 3.157 -4.955 1.00 0.00 H new ATOM 0 HG CYS A 62 -5.279 5.105 -5.719 1.00 0.00 H new ATOM 882 N GLY A 63 -8.711 4.424 -1.909 1.00 0.00 N ATOM 883 CA GLY A 63 -9.533 3.918 -0.826 1.00 0.00 C ATOM 884 C GLY A 63 -10.615 4.896 -0.413 1.00 0.00 C ATOM 885 O GLY A 63 -11.711 4.494 -0.021 1.00 0.00 O ATOM 0 H GLY A 63 -7.743 4.621 -1.656 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -9.994 2.979 -1.132 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -8.900 3.697 0.034 1.00 0.00 H new