USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 461 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 54 CYS SG : rot 160:sc= -0.0467 USER MOD Set 1.2: A 57 CYS SG : rot -41:sc= -1.44 USER MOD Set 1.3: A 65 HIS : no HE2:sc= -1.73 K(o=-4,f=-5.6!) USER MOD Set 1.4: A 70 CYS SG : rot -88:sc= -0.799 USER MOD Set 2.1: A 28 CYS SG : rot -19:sc= 1.21 USER MOD Set 2.2: A 31 CYS SG : rot -107:sc= -0.693 USER MOD Set 2.3: A 46 CYS SG : rot -157:sc= -0.696 USER MOD Set 2.4: A 49 CYS SG : rot 140:sc= 0.221 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot -98:sc= 0.00211 USER MOD Single : A 37 TYR OH : rot 165:sc= -0.0712 USER MOD Single : A 41 GLN : amide:sc= 0.12 X(o=0.12,f=-0.085) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=-0.064) USER MOD Single : A 50 HIS : no HD1:sc= -0.286 X(o=-0.29,f=-0.11) USER MOD Single : A 51 GLN : amide:sc= -1.08 X(o=-1.1,f=-0.79) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ -130:sc= -3.36 (180deg=-8.02!) USER MOD Single : A 60 GLN : amide:sc= -0.0227 X(o=-0.023,f=0) USER MOD Single : A 64 GLN : amide:sc= -0.0652 X(o=-0.065,f=-0.19) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 74 GLN : amide:sc= 0 K(o=0,f=-0.5) USER MOD Single : A 75 ASN : amide:sc= 0.163 X(o=0.16,f=0) USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 MET CE :methyl -169:sc= -0.0412 (180deg=-0.36) USER MOD Single : A 80 ASN : amide:sc= -8.22! C(o=-8.2!,f=-8.8!) USER MOD Single : A 81 SER OG : rot -60:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 319 N PRO A 23 -11.800 2.021 -0.225 1.00 0.00 N ATOM 320 CA PRO A 23 -10.631 1.423 -0.877 1.00 0.00 C ATOM 321 C PRO A 23 -9.323 2.057 -0.417 1.00 0.00 C ATOM 322 O PRO A 23 -8.717 1.616 0.560 1.00 0.00 O ATOM 323 CB PRO A 23 -10.870 1.706 -2.362 1.00 0.00 C ATOM 324 CG PRO A 23 -11.741 2.915 -2.382 1.00 0.00 C ATOM 325 CD PRO A 23 -12.612 2.818 -1.160 1.00 0.00 C ATOM 0 HA PRO A 23 -10.531 0.363 -0.642 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.932 1.885 -2.887 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -11.354 0.862 -2.853 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -11.144 3.827 -2.364 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -12.344 2.947 -3.290 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -12.844 3.802 -0.753 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -13.562 2.333 -1.381 1.00 0.00 H new ATOM 333 N LYS A 24 -8.892 3.094 -1.127 1.00 0.00 N ATOM 334 CA LYS A 24 -7.656 3.791 -0.791 1.00 0.00 C ATOM 335 C LYS A 24 -7.755 5.273 -1.138 1.00 0.00 C ATOM 336 O LYS A 24 -7.904 5.639 -2.304 1.00 0.00 O ATOM 337 CB LYS A 24 -6.474 3.161 -1.531 1.00 0.00 C ATOM 338 CG LYS A 24 -5.713 2.138 -0.704 1.00 0.00 C ATOM 339 CD LYS A 24 -4.583 2.785 0.079 1.00 0.00 C ATOM 340 CE LYS A 24 -3.651 3.569 -0.831 1.00 0.00 C ATOM 341 NZ LYS A 24 -2.260 3.609 -0.300 1.00 0.00 N ATOM 0 H LYS A 24 -9.381 3.471 -1.939 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.496 3.698 0.283 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.839 2.682 -2.440 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.788 3.949 -1.840 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.398 1.643 -0.015 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.308 1.367 -1.360 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.998 3.450 0.836 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.017 2.016 0.606 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.648 3.118 -1.823 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.026 4.586 -0.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.656 4.153 -0.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.259 4.063 0.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.893 2.640 -0.215 1.00 0.00 H new ATOM 355 N PHE A 25 -7.670 6.121 -0.119 1.00 0.00 N ATOM 356 CA PHE A 25 -7.750 7.564 -0.317 1.00 0.00 C ATOM 357 C PHE A 25 -6.357 8.184 -0.367 1.00 0.00 C ATOM 358 O PHE A 25 -5.585 8.084 0.588 1.00 0.00 O ATOM 359 CB PHE A 25 -8.568 8.210 0.803 1.00 0.00 C ATOM 360 CG PHE A 25 -8.605 7.394 2.064 1.00 0.00 C ATOM 361 CD1 PHE A 25 -9.499 6.345 2.201 1.00 0.00 C ATOM 362 CD2 PHE A 25 -7.745 7.677 3.113 1.00 0.00 C ATOM 363 CE1 PHE A 25 -9.536 5.594 3.360 1.00 0.00 C ATOM 364 CE2 PHE A 25 -7.776 6.929 4.275 1.00 0.00 C ATOM 365 CZ PHE A 25 -8.673 5.885 4.398 1.00 0.00 C ATOM 0 H PHE A 25 -7.546 5.835 0.852 1.00 0.00 H new ATOM 0 HA PHE A 25 -8.245 7.747 -1.271 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -8.151 9.192 1.027 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -9.588 8.369 0.452 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -10.175 6.111 1.392 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -7.042 8.492 3.022 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -10.239 4.780 3.454 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -7.100 7.160 5.085 1.00 0.00 H new ATOM 0 HZ PHE A 25 -8.699 5.298 5.304 1.00 0.00 H new ATOM 375 N LEU A 26 -6.041 8.824 -1.488 1.00 0.00 N ATOM 376 CA LEU A 26 -4.740 9.460 -1.665 1.00 0.00 C ATOM 377 C LEU A 26 -4.852 10.975 -1.526 1.00 0.00 C ATOM 378 O LEU A 26 -5.561 11.628 -2.291 1.00 0.00 O ATOM 379 CB LEU A 26 -4.157 9.104 -3.033 1.00 0.00 C ATOM 380 CG LEU A 26 -2.792 9.709 -3.360 1.00 0.00 C ATOM 381 CD1 LEU A 26 -2.954 11.083 -3.991 1.00 0.00 C ATOM 382 CD2 LEU A 26 -1.932 9.794 -2.107 1.00 0.00 C ATOM 0 H LEU A 26 -6.668 8.916 -2.287 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.073 9.090 -0.886 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.076 8.019 -3.100 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.865 9.419 -3.800 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.291 9.059 -4.077 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.972 11.498 -4.217 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.531 10.995 -4.912 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.476 11.743 -3.298 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.964 10.227 -2.359 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.429 10.421 -1.367 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.787 8.795 -1.697 1.00 0.00 H new ATOM 394 N TRP A 27 -4.145 11.528 -0.546 1.00 0.00 N ATOM 395 CA TRP A 27 -4.164 12.967 -0.309 1.00 0.00 C ATOM 396 C TRP A 27 -2.798 13.459 0.157 1.00 0.00 C ATOM 397 O TRP A 27 -1.923 12.663 0.497 1.00 0.00 O ATOM 398 CB TRP A 27 -5.228 13.319 0.731 1.00 0.00 C ATOM 399 CG TRP A 27 -4.957 12.731 2.082 1.00 0.00 C ATOM 400 CD1 TRP A 27 -3.916 11.916 2.427 1.00 0.00 C ATOM 401 CD2 TRP A 27 -5.739 12.910 3.268 1.00 0.00 C ATOM 402 NE1 TRP A 27 -4.005 11.578 3.756 1.00 0.00 N ATOM 403 CE2 TRP A 27 -5.113 12.176 4.295 1.00 0.00 C ATOM 404 CE3 TRP A 27 -6.905 13.621 3.563 1.00 0.00 C ATOM 405 CZ2 TRP A 27 -5.617 12.133 5.592 1.00 0.00 C ATOM 406 CZ3 TRP A 27 -7.404 13.577 4.851 1.00 0.00 C ATOM 407 CH2 TRP A 27 -6.761 12.838 5.853 1.00 0.00 C ATOM 0 H TRP A 27 -3.552 11.002 0.096 1.00 0.00 H new ATOM 0 HA TRP A 27 -4.407 13.462 -1.249 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -5.293 14.403 0.821 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -6.199 12.970 0.379 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -3.138 11.586 1.754 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -3.351 10.979 4.260 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -7.407 14.195 2.798 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -5.123 11.563 6.365 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -8.305 14.122 5.090 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -7.176 12.824 6.850 1.00 0.00 H new ATOM 418 N CYS A 28 -2.621 14.776 0.170 1.00 0.00 N ATOM 419 CA CYS A 28 -1.362 15.375 0.594 1.00 0.00 C ATOM 420 C CYS A 28 -1.125 15.146 2.084 1.00 0.00 C ATOM 421 O CYS A 28 -2.034 14.755 2.815 1.00 0.00 O ATOM 422 CB CYS A 28 -1.358 16.875 0.291 1.00 0.00 C ATOM 423 SG CYS A 28 -1.589 17.277 -1.471 1.00 0.00 S ATOM 0 H CYS A 28 -3.335 15.449 -0.109 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.556 14.897 0.038 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.149 17.354 0.869 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.413 17.301 0.629 1.00 0.00 H new ATOM 0 HG CYS A 28 -1.322 16.230 -2.194 1.00 0.00 H new ATOM 428 N ALA A 29 0.104 15.392 2.527 1.00 0.00 N ATOM 429 CA ALA A 29 0.461 15.215 3.929 1.00 0.00 C ATOM 430 C ALA A 29 0.193 16.486 4.728 1.00 0.00 C ATOM 431 O ALA A 29 0.384 16.516 5.944 1.00 0.00 O ATOM 432 CB ALA A 29 1.921 14.808 4.055 1.00 0.00 C ATOM 0 H ALA A 29 0.869 15.715 1.935 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.162 14.421 4.339 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.173 14.679 5.108 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.084 13.869 3.525 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.553 15.583 3.622 1.00 0.00 H new ATOM 438 N GLN A 30 -0.249 17.532 4.037 1.00 0.00 N ATOM 439 CA GLN A 30 -0.541 18.805 4.684 1.00 0.00 C ATOM 440 C GLN A 30 -2.009 19.182 4.507 1.00 0.00 C ATOM 441 O GLN A 30 -2.770 19.227 5.474 1.00 0.00 O ATOM 442 CB GLN A 30 0.352 19.908 4.114 1.00 0.00 C ATOM 443 CG GLN A 30 1.836 19.664 4.336 1.00 0.00 C ATOM 444 CD GLN A 30 2.697 20.807 3.836 1.00 0.00 C ATOM 445 OE1 GLN A 30 2.801 21.041 2.632 1.00 0.00 O ATOM 446 NE2 GLN A 30 3.321 21.528 4.761 1.00 0.00 N ATOM 0 H GLN A 30 -0.412 17.523 3.030 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.338 18.697 5.749 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.163 20.000 3.044 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.076 20.859 4.570 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.020 19.514 5.400 1.00 0.00 H new ATOM 0 HG3 GLN A 30 2.129 18.745 3.829 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.207 21.299 5.749 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.914 22.310 4.484 1.00 0.00 H new ATOM 455 N CYS A 31 -2.400 19.452 3.266 1.00 0.00 N ATOM 456 CA CYS A 31 -3.776 19.825 2.962 1.00 0.00 C ATOM 457 C CYS A 31 -4.735 18.684 3.291 1.00 0.00 C ATOM 458 O CYS A 31 -5.901 18.913 3.611 1.00 0.00 O ATOM 459 CB CYS A 31 -3.908 20.207 1.486 1.00 0.00 C ATOM 460 SG CYS A 31 -4.257 18.801 0.382 1.00 0.00 S ATOM 0 H CYS A 31 -1.783 19.419 2.454 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.038 20.685 3.579 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.705 20.943 1.382 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.985 20.689 1.163 1.00 0.00 H new ATOM 0 HG CYS A 31 -3.194 18.519 -0.311 1.00 0.00 H new ATOM 465 N SER A 32 -4.234 17.456 3.210 1.00 0.00 N ATOM 466 CA SER A 32 -5.046 16.279 3.496 1.00 0.00 C ATOM 467 C SER A 32 -6.415 16.390 2.832 1.00 0.00 C ATOM 468 O SER A 32 -7.449 16.282 3.493 1.00 0.00 O ATOM 469 CB SER A 32 -5.212 16.102 5.006 1.00 0.00 C ATOM 470 OG SER A 32 -4.082 15.459 5.572 1.00 0.00 O ATOM 0 H SER A 32 -3.270 17.250 2.949 1.00 0.00 H new ATOM 0 HA SER A 32 -4.534 15.407 3.090 1.00 0.00 H new ATOM 0 HB2 SER A 32 -5.354 17.075 5.476 1.00 0.00 H new ATOM 0 HB3 SER A 32 -6.108 15.516 5.210 1.00 0.00 H new ATOM 0 HG SER A 32 -4.269 14.503 5.679 1.00 0.00 H new ATOM 476 N PHE A 33 -6.415 16.606 1.521 1.00 0.00 N ATOM 477 CA PHE A 33 -7.656 16.733 0.766 1.00 0.00 C ATOM 478 C PHE A 33 -8.582 15.551 1.040 1.00 0.00 C ATOM 479 O PHE A 33 -9.607 15.693 1.706 1.00 0.00 O ATOM 480 CB PHE A 33 -7.359 16.827 -0.732 1.00 0.00 C ATOM 481 CG PHE A 33 -8.415 17.562 -1.507 1.00 0.00 C ATOM 482 CD1 PHE A 33 -9.755 17.418 -1.186 1.00 0.00 C ATOM 483 CD2 PHE A 33 -8.067 18.397 -2.557 1.00 0.00 C ATOM 484 CE1 PHE A 33 -10.729 18.093 -1.897 1.00 0.00 C ATOM 485 CE2 PHE A 33 -9.037 19.075 -3.271 1.00 0.00 C ATOM 486 CZ PHE A 33 -10.370 18.922 -2.942 1.00 0.00 C ATOM 0 H PHE A 33 -5.569 16.697 0.959 1.00 0.00 H new ATOM 0 HA PHE A 33 -8.157 17.646 1.088 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -6.401 17.327 -0.874 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -7.256 15.821 -1.138 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -10.042 16.771 -0.371 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.027 18.519 -2.820 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -11.770 17.972 -1.636 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -8.753 19.724 -4.086 1.00 0.00 H new ATOM 0 HZ PHE A 33 -11.129 19.449 -3.500 1.00 0.00 H new ATOM 496 N GLY A 34 -8.212 14.385 0.520 1.00 0.00 N ATOM 497 CA GLY A 34 -9.020 13.195 0.718 1.00 0.00 C ATOM 498 C GLY A 34 -9.780 12.796 -0.531 1.00 0.00 C ATOM 499 O GLY A 34 -10.840 13.351 -0.825 1.00 0.00 O ATOM 0 H GLY A 34 -7.368 14.243 -0.035 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -8.377 12.371 1.027 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -9.727 13.370 1.529 1.00 0.00 H new ATOM 503 N PHE A 35 -9.239 11.834 -1.270 1.00 0.00 N ATOM 504 CA PHE A 35 -9.872 11.363 -2.496 1.00 0.00 C ATOM 505 C PHE A 35 -9.288 10.022 -2.930 1.00 0.00 C ATOM 506 O PHE A 35 -8.070 9.836 -2.937 1.00 0.00 O ATOM 507 CB PHE A 35 -9.697 12.393 -3.614 1.00 0.00 C ATOM 508 CG PHE A 35 -8.260 12.676 -3.949 1.00 0.00 C ATOM 509 CD1 PHE A 35 -7.525 11.785 -4.714 1.00 0.00 C ATOM 510 CD2 PHE A 35 -7.645 13.833 -3.499 1.00 0.00 C ATOM 511 CE1 PHE A 35 -6.203 12.042 -5.023 1.00 0.00 C ATOM 512 CE2 PHE A 35 -6.323 14.096 -3.805 1.00 0.00 C ATOM 513 CZ PHE A 35 -5.601 13.200 -4.569 1.00 0.00 C ATOM 0 H PHE A 35 -8.363 11.365 -1.041 1.00 0.00 H new ATOM 0 HA PHE A 35 -10.935 11.229 -2.297 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -10.207 12.036 -4.509 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -10.183 13.323 -3.320 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -7.991 10.879 -5.073 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -8.205 14.538 -2.902 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -5.641 11.338 -5.619 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.855 15.001 -3.447 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.568 13.404 -4.811 1.00 0.00 H new ATOM 523 N ILE A 36 -10.164 9.090 -3.289 1.00 0.00 N ATOM 524 CA ILE A 36 -9.736 7.766 -3.724 1.00 0.00 C ATOM 525 C ILE A 36 -9.050 7.830 -5.085 1.00 0.00 C ATOM 526 O ILE A 36 -9.614 8.339 -6.053 1.00 0.00 O ATOM 527 CB ILE A 36 -10.923 6.789 -3.806 1.00 0.00 C ATOM 528 CG1 ILE A 36 -11.661 6.735 -2.467 1.00 0.00 C ATOM 529 CG2 ILE A 36 -10.441 5.403 -4.208 1.00 0.00 C ATOM 530 CD1 ILE A 36 -10.790 6.284 -1.315 1.00 0.00 C ATOM 0 H ILE A 36 -11.175 9.227 -3.287 1.00 0.00 H new ATOM 0 HA ILE A 36 -9.028 7.403 -2.979 1.00 0.00 H new ATOM 0 HB ILE A 36 -11.617 7.146 -4.567 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -12.063 7.723 -2.243 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -12.510 6.058 -2.557 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -11.292 4.723 -4.262 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -9.956 5.455 -5.183 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -9.730 5.036 -3.468 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -11.379 6.269 -0.398 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -10.409 5.283 -1.517 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -9.954 6.974 -1.199 1.00 0.00 H new ATOM 542 N TYR A 37 -7.830 7.309 -5.151 1.00 0.00 N ATOM 543 CA TYR A 37 -7.066 7.307 -6.392 1.00 0.00 C ATOM 544 C TYR A 37 -6.937 5.893 -6.950 1.00 0.00 C ATOM 545 O TYR A 37 -6.847 5.698 -8.162 1.00 0.00 O ATOM 546 CB TYR A 37 -5.677 7.905 -6.162 1.00 0.00 C ATOM 547 CG TYR A 37 -4.648 6.892 -5.713 1.00 0.00 C ATOM 548 CD1 TYR A 37 -4.883 6.076 -4.613 1.00 0.00 C ATOM 549 CD2 TYR A 37 -3.442 6.751 -6.387 1.00 0.00 C ATOM 550 CE1 TYR A 37 -3.946 5.149 -4.198 1.00 0.00 C ATOM 551 CE2 TYR A 37 -2.500 5.826 -5.980 1.00 0.00 C ATOM 552 CZ TYR A 37 -2.756 5.028 -4.885 1.00 0.00 C ATOM 553 OH TYR A 37 -1.819 4.106 -4.476 1.00 0.00 O ATOM 0 H TYR A 37 -7.349 6.883 -4.359 1.00 0.00 H new ATOM 0 HA TYR A 37 -7.601 7.918 -7.119 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -5.335 8.373 -7.085 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.750 8.693 -5.413 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -5.814 6.168 -4.073 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.237 7.375 -7.244 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -4.144 4.523 -3.341 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -1.568 5.728 -6.517 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.157 3.975 -5.187 1.00 0.00 H new ATOM 563 N GLU A 38 -6.928 4.909 -6.056 1.00 0.00 N ATOM 564 CA GLU A 38 -6.810 3.512 -6.459 1.00 0.00 C ATOM 565 C GLU A 38 -6.053 3.389 -7.778 1.00 0.00 C ATOM 566 O GLU A 38 -6.549 2.797 -8.737 1.00 0.00 O ATOM 567 CB GLU A 38 -8.196 2.878 -6.592 1.00 0.00 C ATOM 568 CG GLU A 38 -8.800 2.450 -5.264 1.00 0.00 C ATOM 569 CD GLU A 38 -8.348 1.067 -4.837 1.00 0.00 C ATOM 570 OE1 GLU A 38 -7.226 0.948 -4.303 1.00 0.00 O ATOM 571 OE2 GLU A 38 -9.119 0.105 -5.036 1.00 0.00 O ATOM 0 H GLU A 38 -7.001 5.053 -5.049 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.250 2.984 -5.688 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -8.867 3.589 -7.074 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.128 2.010 -7.247 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.525 3.172 -4.495 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -9.887 2.465 -5.342 1.00 0.00 H new ATOM 578 N ARG A 39 -4.850 3.951 -7.818 1.00 0.00 N ATOM 579 CA ARG A 39 -4.025 3.906 -9.019 1.00 0.00 C ATOM 580 C ARG A 39 -2.774 3.063 -8.788 1.00 0.00 C ATOM 581 O ARG A 39 -2.607 2.462 -7.728 1.00 0.00 O ATOM 582 CB ARG A 39 -3.628 5.321 -9.445 1.00 0.00 C ATOM 583 CG ARG A 39 -4.675 6.017 -10.298 1.00 0.00 C ATOM 584 CD ARG A 39 -4.623 7.527 -10.124 1.00 0.00 C ATOM 585 NE ARG A 39 -5.561 8.213 -11.008 1.00 0.00 N ATOM 586 CZ ARG A 39 -6.009 9.444 -10.791 1.00 0.00 C ATOM 587 NH1 ARG A 39 -5.605 10.122 -9.725 1.00 0.00 N ATOM 588 NH2 ARG A 39 -6.861 10.001 -11.641 1.00 0.00 N ATOM 0 H ARG A 39 -4.425 4.443 -7.032 1.00 0.00 H new ATOM 0 HA ARG A 39 -4.611 3.446 -9.815 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.441 5.920 -8.554 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.691 5.275 -10.001 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.517 5.765 -11.347 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.666 5.653 -10.028 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -4.850 7.780 -9.088 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -3.612 7.880 -10.325 1.00 0.00 H new ATOM 0 HE ARG A 39 -5.890 7.720 -11.838 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -4.949 9.698 -9.070 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -5.951 11.067 -9.561 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -7.173 9.484 -12.463 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -7.204 10.947 -11.473 1.00 0.00 H new ATOM 602 N GLU A 40 -1.899 3.025 -9.788 1.00 0.00 N ATOM 603 CA GLU A 40 -0.665 2.254 -9.694 1.00 0.00 C ATOM 604 C GLU A 40 0.554 3.171 -9.736 1.00 0.00 C ATOM 605 O GLU A 40 1.621 2.825 -9.232 1.00 0.00 O ATOM 606 CB GLU A 40 -0.587 1.232 -10.830 1.00 0.00 C ATOM 607 CG GLU A 40 -0.691 1.851 -12.214 1.00 0.00 C ATOM 608 CD GLU A 40 -0.509 0.833 -13.323 1.00 0.00 C ATOM 609 OE1 GLU A 40 -0.795 -0.359 -13.086 1.00 0.00 O ATOM 610 OE2 GLU A 40 -0.081 1.229 -14.427 1.00 0.00 O ATOM 0 H GLU A 40 -2.022 3.519 -10.672 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.669 1.726 -8.740 1.00 0.00 H new ATOM 0 HB2 GLU A 40 0.355 0.688 -10.754 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -1.387 0.502 -10.707 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.664 2.330 -12.322 1.00 0.00 H new ATOM 0 HG3 GLU A 40 0.062 2.633 -12.316 1.00 0.00 H new ATOM 617 N GLN A 41 0.385 4.342 -10.342 1.00 0.00 N ATOM 618 CA GLN A 41 1.471 5.309 -10.451 1.00 0.00 C ATOM 619 C GLN A 41 1.768 5.949 -9.099 1.00 0.00 C ATOM 620 O GLN A 41 0.855 6.349 -8.376 1.00 0.00 O ATOM 621 CB GLN A 41 1.119 6.390 -11.475 1.00 0.00 C ATOM 622 CG GLN A 41 -0.057 7.260 -11.061 1.00 0.00 C ATOM 623 CD GLN A 41 -0.663 8.016 -12.227 1.00 0.00 C ATOM 624 OE1 GLN A 41 -1.038 7.423 -13.239 1.00 0.00 O ATOM 625 NE2 GLN A 41 -0.761 9.333 -12.091 1.00 0.00 N ATOM 0 H GLN A 41 -0.493 4.644 -10.765 1.00 0.00 H new ATOM 0 HA GLN A 41 2.363 4.779 -10.785 1.00 0.00 H new ATOM 0 HB2 GLN A 41 1.991 7.024 -11.636 1.00 0.00 H new ATOM 0 HB3 GLN A 41 0.891 5.915 -12.429 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -0.822 6.635 -10.601 1.00 0.00 H new ATOM 0 HG3 GLN A 41 0.271 7.971 -10.303 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -0.437 9.783 -11.235 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -1.160 9.895 -12.843 1.00 0.00 H new ATOM 634 N LEU A 42 3.050 6.044 -8.764 1.00 0.00 N ATOM 635 CA LEU A 42 3.468 6.636 -7.498 1.00 0.00 C ATOM 636 C LEU A 42 3.564 8.154 -7.612 1.00 0.00 C ATOM 637 O LEU A 42 4.202 8.809 -6.788 1.00 0.00 O ATOM 638 CB LEU A 42 4.816 6.060 -7.063 1.00 0.00 C ATOM 639 CG LEU A 42 4.760 4.788 -6.215 1.00 0.00 C ATOM 640 CD1 LEU A 42 6.092 4.056 -6.262 1.00 0.00 C ATOM 641 CD2 LEU A 42 4.382 5.121 -4.779 1.00 0.00 C ATOM 0 H LEU A 42 3.818 5.719 -9.351 1.00 0.00 H new ATOM 0 HA LEU A 42 2.717 6.393 -6.747 1.00 0.00 H new ATOM 0 HB2 LEU A 42 5.405 5.852 -7.956 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.351 6.825 -6.500 1.00 0.00 H new ATOM 0 HG LEU A 42 3.994 4.132 -6.628 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.033 3.154 -5.653 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.322 3.784 -7.292 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.878 4.705 -5.874 1.00 0.00 H new ATOM 0 HD21 LEU A 42 4.347 4.204 -4.190 1.00 0.00 H new ATOM 0 HD22 LEU A 42 5.125 5.797 -4.355 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.403 5.601 -4.762 1.00 0.00 H new ATOM 653 N GLU A 43 2.925 8.707 -8.638 1.00 0.00 N ATOM 654 CA GLU A 43 2.938 10.149 -8.859 1.00 0.00 C ATOM 655 C GLU A 43 1.518 10.694 -8.980 1.00 0.00 C ATOM 656 O GLU A 43 1.037 10.962 -10.081 1.00 0.00 O ATOM 657 CB GLU A 43 3.736 10.487 -10.120 1.00 0.00 C ATOM 658 CG GLU A 43 5.241 10.415 -9.926 1.00 0.00 C ATOM 659 CD GLU A 43 5.801 9.036 -10.214 1.00 0.00 C ATOM 660 OE1 GLU A 43 5.309 8.059 -9.612 1.00 0.00 O ATOM 661 OE2 GLU A 43 6.731 8.933 -11.041 1.00 0.00 O ATOM 0 H GLU A 43 2.392 8.179 -9.329 1.00 0.00 H new ATOM 0 HA GLU A 43 3.416 10.618 -7.999 1.00 0.00 H new ATOM 0 HB2 GLU A 43 3.448 9.801 -10.917 1.00 0.00 H new ATOM 0 HB3 GLU A 43 3.468 11.491 -10.451 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.723 11.142 -10.579 1.00 0.00 H new ATOM 0 HG3 GLU A 43 5.485 10.696 -8.901 1.00 0.00 H new ATOM 668 N ALA A 44 0.853 10.854 -7.841 1.00 0.00 N ATOM 669 CA ALA A 44 -0.511 11.367 -7.819 1.00 0.00 C ATOM 670 C ALA A 44 -0.523 12.887 -7.694 1.00 0.00 C ATOM 671 O ALA A 44 0.274 13.467 -6.956 1.00 0.00 O ATOM 672 CB ALA A 44 -1.295 10.736 -6.677 1.00 0.00 C ATOM 0 H ALA A 44 1.237 10.636 -6.921 1.00 0.00 H new ATOM 0 HA ALA A 44 -0.988 11.101 -8.762 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -2.312 11.129 -6.673 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -1.324 9.654 -6.810 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -0.811 10.972 -5.729 1.00 0.00 H new ATOM 678 N THR A 45 -1.433 13.529 -8.421 1.00 0.00 N ATOM 679 CA THR A 45 -1.547 14.982 -8.393 1.00 0.00 C ATOM 680 C THR A 45 -2.772 15.421 -7.600 1.00 0.00 C ATOM 681 O THR A 45 -3.836 14.808 -7.690 1.00 0.00 O ATOM 682 CB THR A 45 -1.634 15.566 -9.816 1.00 0.00 C ATOM 683 OG1 THR A 45 -0.437 15.268 -10.542 1.00 0.00 O ATOM 684 CG2 THR A 45 -1.845 17.072 -9.771 1.00 0.00 C ATOM 0 H THR A 45 -2.101 13.065 -9.036 1.00 0.00 H new ATOM 0 HA THR A 45 -0.648 15.361 -7.907 1.00 0.00 H new ATOM 0 HB THR A 45 -2.486 15.111 -10.320 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.501 15.641 -11.446 1.00 0.00 H new ATOM 0 HG21 THR A 45 -1.903 17.462 -10.787 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.773 17.294 -9.244 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.010 17.541 -9.250 1.00 0.00 H new ATOM 692 N CYS A 46 -2.616 16.488 -6.823 1.00 0.00 N ATOM 693 CA CYS A 46 -3.710 17.011 -6.013 1.00 0.00 C ATOM 694 C CYS A 46 -4.611 17.924 -6.840 1.00 0.00 C ATOM 695 O CYS A 46 -4.147 18.789 -7.584 1.00 0.00 O ATOM 696 CB CYS A 46 -3.159 17.777 -4.808 1.00 0.00 C ATOM 697 SG CYS A 46 -4.419 18.220 -3.570 1.00 0.00 S ATOM 0 H CYS A 46 -1.742 17.007 -6.737 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.303 16.167 -5.660 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -2.390 17.173 -4.328 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -2.675 18.688 -5.160 1.00 0.00 H new ATOM 0 HG CYS A 46 -3.999 19.229 -2.865 1.00 0.00 H new ATOM 702 N PRO A 47 -5.932 17.727 -6.709 1.00 0.00 N ATOM 703 CA PRO A 47 -6.926 18.522 -7.435 1.00 0.00 C ATOM 704 C PRO A 47 -6.992 19.963 -6.939 1.00 0.00 C ATOM 705 O PRO A 47 -7.748 20.777 -7.468 1.00 0.00 O ATOM 706 CB PRO A 47 -8.242 17.796 -7.145 1.00 0.00 C ATOM 707 CG PRO A 47 -8.010 17.095 -5.851 1.00 0.00 C ATOM 708 CD PRO A 47 -6.555 16.714 -5.841 1.00 0.00 C ATOM 0 HA PRO A 47 -6.690 18.598 -8.496 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -9.073 18.497 -7.072 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.489 17.091 -7.939 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.249 17.743 -5.008 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -8.645 16.213 -5.766 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -6.140 16.738 -4.833 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.401 15.706 -6.225 1.00 0.00 H new ATOM 716 N GLN A 48 -6.194 20.270 -5.921 1.00 0.00 N ATOM 717 CA GLN A 48 -6.163 21.612 -5.353 1.00 0.00 C ATOM 718 C GLN A 48 -4.750 22.185 -5.388 1.00 0.00 C ATOM 719 O GLN A 48 -4.541 23.327 -5.799 1.00 0.00 O ATOM 720 CB GLN A 48 -6.684 21.594 -3.915 1.00 0.00 C ATOM 721 CG GLN A 48 -6.193 22.762 -3.075 1.00 0.00 C ATOM 722 CD GLN A 48 -7.173 23.149 -1.985 1.00 0.00 C ATOM 723 OE1 GLN A 48 -8.315 23.516 -2.263 1.00 0.00 O ATOM 724 NE2 GLN A 48 -6.731 23.069 -0.736 1.00 0.00 N ATOM 0 H GLN A 48 -5.561 19.608 -5.473 1.00 0.00 H new ATOM 0 HA GLN A 48 -6.809 22.249 -5.957 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.774 21.603 -3.932 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.380 20.662 -3.439 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -5.236 22.502 -2.622 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -6.017 23.621 -3.722 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -5.777 22.760 -0.552 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -7.346 23.317 0.039 1.00 0.00 H new ATOM 733 N CYS A 49 -3.782 21.385 -4.953 1.00 0.00 N ATOM 734 CA CYS A 49 -2.388 21.812 -4.933 1.00 0.00 C ATOM 735 C CYS A 49 -1.735 21.600 -6.295 1.00 0.00 C ATOM 736 O CYS A 49 -0.829 22.338 -6.684 1.00 0.00 O ATOM 737 CB CYS A 49 -1.614 21.046 -3.859 1.00 0.00 C ATOM 738 SG CYS A 49 -2.383 21.098 -2.208 1.00 0.00 S ATOM 0 H CYS A 49 -3.938 20.437 -4.610 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.363 22.876 -4.700 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.516 20.006 -4.170 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.606 21.455 -3.792 1.00 0.00 H new ATOM 0 HG CYS A 49 -2.275 19.933 -1.642 1.00 0.00 H new ATOM 743 N HIS A 50 -2.201 20.586 -7.018 1.00 0.00 N ATOM 744 CA HIS A 50 -1.662 20.276 -8.338 1.00 0.00 C ATOM 745 C HIS A 50 -0.178 19.936 -8.253 1.00 0.00 C ATOM 746 O HIS A 50 0.585 20.211 -9.178 1.00 0.00 O ATOM 747 CB HIS A 50 -1.874 21.456 -9.287 1.00 0.00 C ATOM 748 CG HIS A 50 -3.175 21.403 -10.027 1.00 0.00 C ATOM 749 ND1 HIS A 50 -3.842 22.530 -10.457 1.00 0.00 N ATOM 750 CD2 HIS A 50 -3.930 20.349 -10.416 1.00 0.00 C ATOM 751 CE1 HIS A 50 -4.953 22.172 -11.075 1.00 0.00 C ATOM 752 NE2 HIS A 50 -5.030 20.854 -11.065 1.00 0.00 N ATOM 0 H HIS A 50 -2.950 19.965 -6.712 1.00 0.00 H new ATOM 0 HA HIS A 50 -2.193 19.407 -8.726 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -1.828 22.384 -8.716 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -1.056 21.484 -10.007 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -3.709 19.305 -10.247 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -5.676 22.844 -11.514 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -5.784 20.301 -11.473 1.00 0.00 H new ATOM 760 N GLN A 51 0.224 19.337 -7.136 1.00 0.00 N ATOM 761 CA GLN A 51 1.618 18.961 -6.931 1.00 0.00 C ATOM 762 C GLN A 51 1.789 17.447 -6.997 1.00 0.00 C ATOM 763 O GLN A 51 0.859 16.693 -6.709 1.00 0.00 O ATOM 764 CB GLN A 51 2.116 19.484 -5.582 1.00 0.00 C ATOM 765 CG GLN A 51 3.595 19.228 -5.339 1.00 0.00 C ATOM 766 CD GLN A 51 4.028 19.599 -3.934 1.00 0.00 C ATOM 767 OE1 GLN A 51 3.270 20.209 -3.179 1.00 0.00 O ATOM 768 NE2 GLN A 51 5.252 19.230 -3.575 1.00 0.00 N ATOM 0 H GLN A 51 -0.395 19.102 -6.360 1.00 0.00 H new ATOM 0 HA GLN A 51 2.210 19.410 -7.728 1.00 0.00 H new ATOM 0 HB2 GLN A 51 1.927 20.556 -5.525 1.00 0.00 H new ATOM 0 HB3 GLN A 51 1.539 19.016 -4.785 1.00 0.00 H new ATOM 0 HG2 GLN A 51 3.811 18.174 -5.516 1.00 0.00 H new ATOM 0 HG3 GLN A 51 4.182 19.799 -6.059 1.00 0.00 H new ATOM 0 HE21 GLN A 51 5.846 18.726 -4.233 1.00 0.00 H new ATOM 0 HE22 GLN A 51 5.598 19.451 -2.641 1.00 0.00 H new ATOM 777 N THR A 52 2.984 17.007 -7.380 1.00 0.00 N ATOM 778 CA THR A 52 3.277 15.584 -7.486 1.00 0.00 C ATOM 779 C THR A 52 3.941 15.063 -6.217 1.00 0.00 C ATOM 780 O THR A 52 5.116 15.331 -5.964 1.00 0.00 O ATOM 781 CB THR A 52 4.191 15.286 -8.690 1.00 0.00 C ATOM 782 OG1 THR A 52 3.623 15.835 -9.884 1.00 0.00 O ATOM 783 CG2 THR A 52 4.391 13.788 -8.860 1.00 0.00 C ATOM 0 H THR A 52 3.765 17.617 -7.622 1.00 0.00 H new ATOM 0 HA THR A 52 2.324 15.075 -7.629 1.00 0.00 H new ATOM 0 HB THR A 52 5.161 15.747 -8.504 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.211 15.643 -10.644 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.040 13.602 -9.716 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.851 13.378 -7.961 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.426 13.309 -9.025 1.00 0.00 H new ATOM 791 N PHE A 53 3.183 14.317 -5.421 1.00 0.00 N ATOM 792 CA PHE A 53 3.699 13.758 -4.176 1.00 0.00 C ATOM 793 C PHE A 53 3.424 12.259 -4.098 1.00 0.00 C ATOM 794 O PHE A 53 2.421 11.772 -4.621 1.00 0.00 O ATOM 795 CB PHE A 53 3.069 14.466 -2.975 1.00 0.00 C ATOM 796 CG PHE A 53 1.665 14.020 -2.684 1.00 0.00 C ATOM 797 CD1 PHE A 53 0.596 14.548 -3.389 1.00 0.00 C ATOM 798 CD2 PHE A 53 1.415 13.072 -1.705 1.00 0.00 C ATOM 799 CE1 PHE A 53 -0.697 14.139 -3.122 1.00 0.00 C ATOM 800 CE2 PHE A 53 0.124 12.659 -1.434 1.00 0.00 C ATOM 801 CZ PHE A 53 -0.933 13.193 -2.144 1.00 0.00 C ATOM 0 H PHE A 53 2.209 14.085 -5.615 1.00 0.00 H new ATOM 0 HA PHE A 53 4.778 13.914 -4.156 1.00 0.00 H new ATOM 0 HB2 PHE A 53 3.687 14.290 -2.095 1.00 0.00 H new ATOM 0 HB3 PHE A 53 3.070 15.541 -3.156 1.00 0.00 H new ATOM 0 HD1 PHE A 53 0.775 15.287 -4.156 1.00 0.00 H new ATOM 0 HD2 PHE A 53 2.238 12.651 -1.147 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.522 14.559 -3.678 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -0.058 11.920 -0.668 1.00 0.00 H new ATOM 0 HZ PHE A 53 -1.943 12.871 -1.935 1.00 0.00 H new ATOM 811 N CYS A 54 4.323 11.532 -3.442 1.00 0.00 N ATOM 812 CA CYS A 54 4.180 10.089 -3.295 1.00 0.00 C ATOM 813 C CYS A 54 2.891 9.742 -2.557 1.00 0.00 C ATOM 814 O CYS A 54 2.425 10.502 -1.708 1.00 0.00 O ATOM 815 CB CYS A 54 5.382 9.510 -2.546 1.00 0.00 C ATOM 816 SG CYS A 54 5.499 7.694 -2.617 1.00 0.00 S ATOM 0 H CYS A 54 5.159 11.919 -3.004 1.00 0.00 H new ATOM 0 HA CYS A 54 4.136 9.650 -4.292 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.295 9.938 -2.960 1.00 0.00 H new ATOM 0 HB3 CYS A 54 5.329 9.819 -1.502 1.00 0.00 H new ATOM 0 HG CYS A 54 6.716 7.327 -2.347 1.00 0.00 H new ATOM 821 N VAL A 55 2.319 8.588 -2.886 1.00 0.00 N ATOM 822 CA VAL A 55 1.084 8.139 -2.254 1.00 0.00 C ATOM 823 C VAL A 55 1.375 7.261 -1.042 1.00 0.00 C ATOM 824 O VAL A 55 0.464 6.874 -0.310 1.00 0.00 O ATOM 825 CB VAL A 55 0.200 7.356 -3.242 1.00 0.00 C ATOM 826 CG1 VAL A 55 -0.094 8.194 -4.477 1.00 0.00 C ATOM 827 CG2 VAL A 55 0.866 6.042 -3.625 1.00 0.00 C ATOM 0 H VAL A 55 2.691 7.947 -3.587 1.00 0.00 H new ATOM 0 HA VAL A 55 0.550 9.033 -1.931 1.00 0.00 H new ATOM 0 HB VAL A 55 -0.748 7.129 -2.754 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.720 7.624 -5.163 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.615 9.105 -4.183 1.00 0.00 H new ATOM 0 HG13 VAL A 55 0.842 8.455 -4.971 1.00 0.00 H new ATOM 0 HG21 VAL A 55 0.228 5.501 -4.324 1.00 0.00 H new ATOM 0 HG22 VAL A 55 1.828 6.245 -4.095 1.00 0.00 H new ATOM 0 HG23 VAL A 55 1.019 5.438 -2.731 1.00 0.00 H new ATOM 837 N ARG A 56 2.651 6.949 -0.837 1.00 0.00 N ATOM 838 CA ARG A 56 3.062 6.115 0.286 1.00 0.00 C ATOM 839 C ARG A 56 3.667 6.964 1.401 1.00 0.00 C ATOM 840 O ARG A 56 3.064 7.138 2.460 1.00 0.00 O ATOM 841 CB ARG A 56 4.074 5.065 -0.176 1.00 0.00 C ATOM 842 CG ARG A 56 3.442 3.887 -0.899 1.00 0.00 C ATOM 843 CD ARG A 56 4.491 2.884 -1.354 1.00 0.00 C ATOM 844 NE ARG A 56 3.928 1.549 -1.540 1.00 0.00 N ATOM 845 CZ ARG A 56 3.133 1.222 -2.552 1.00 0.00 C ATOM 846 NH1 ARG A 56 2.808 2.127 -3.465 1.00 0.00 N ATOM 847 NH2 ARG A 56 2.660 -0.014 -2.653 1.00 0.00 N ATOM 0 H ARG A 56 3.417 7.261 -1.434 1.00 0.00 H new ATOM 0 HA ARG A 56 2.177 5.611 0.676 1.00 0.00 H new ATOM 0 HB2 ARG A 56 4.800 5.539 -0.836 1.00 0.00 H new ATOM 0 HB3 ARG A 56 4.624 4.696 0.690 1.00 0.00 H new ATOM 0 HG2 ARG A 56 2.728 3.394 -0.239 1.00 0.00 H new ATOM 0 HG3 ARG A 56 2.882 4.247 -1.762 1.00 0.00 H new ATOM 0 HD2 ARG A 56 4.935 3.224 -2.290 1.00 0.00 H new ATOM 0 HD3 ARG A 56 5.293 2.840 -0.618 1.00 0.00 H new ATOM 0 HE ARG A 56 4.158 0.829 -0.855 1.00 0.00 H new ATOM 0 HH11 ARG A 56 3.169 3.078 -3.391 1.00 0.00 H new ATOM 0 HH12 ARG A 56 2.197 1.872 -4.241 1.00 0.00 H new ATOM 0 HH21 ARG A 56 2.907 -0.713 -1.953 1.00 0.00 H new ATOM 0 HH22 ARG A 56 2.049 -0.264 -3.431 1.00 0.00 H new ATOM 861 N CYS A 57 4.862 7.490 1.155 1.00 0.00 N ATOM 862 CA CYS A 57 5.550 8.320 2.137 1.00 0.00 C ATOM 863 C CYS A 57 4.882 9.687 2.257 1.00 0.00 C ATOM 864 O CYS A 57 5.127 10.428 3.208 1.00 0.00 O ATOM 865 CB CYS A 57 7.020 8.490 1.751 1.00 0.00 C ATOM 866 SG CYS A 57 7.283 8.946 0.006 1.00 0.00 S ATOM 0 H CYS A 57 5.375 7.356 0.283 1.00 0.00 H new ATOM 0 HA CYS A 57 5.491 7.820 3.104 1.00 0.00 H new ATOM 0 HB2 CYS A 57 7.465 9.255 2.387 1.00 0.00 H new ATOM 0 HB3 CYS A 57 7.548 7.559 1.956 1.00 0.00 H new ATOM 0 HG CYS A 57 6.474 8.263 -0.748 1.00 0.00 H new ATOM 871 N LYS A 58 4.037 10.013 1.285 1.00 0.00 N ATOM 872 CA LYS A 58 3.332 11.290 1.281 1.00 0.00 C ATOM 873 C LYS A 58 4.316 12.455 1.304 1.00 0.00 C ATOM 874 O LYS A 58 4.116 13.434 2.023 1.00 0.00 O ATOM 875 CB LYS A 58 2.391 11.379 2.484 1.00 0.00 C ATOM 876 CG LYS A 58 1.396 10.234 2.565 1.00 0.00 C ATOM 877 CD LYS A 58 0.309 10.364 1.511 1.00 0.00 C ATOM 878 CE LYS A 58 -0.882 9.473 1.826 1.00 0.00 C ATOM 879 NZ LYS A 58 -2.018 9.714 0.893 1.00 0.00 N ATOM 0 H LYS A 58 3.823 9.411 0.490 1.00 0.00 H new ATOM 0 HA LYS A 58 2.746 11.351 0.364 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.985 11.399 3.398 1.00 0.00 H new ATOM 0 HB3 LYS A 58 1.845 12.321 2.438 1.00 0.00 H new ATOM 0 HG2 LYS A 58 1.919 9.287 2.435 1.00 0.00 H new ATOM 0 HG3 LYS A 58 0.943 10.214 3.556 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -0.018 11.402 1.450 1.00 0.00 H new ATOM 0 HD3 LYS A 58 0.714 10.100 0.534 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -0.579 8.428 1.767 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -1.209 9.653 2.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -2.892 9.856 1.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -1.825 10.562 0.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -2.132 8.893 0.265 1.00 0.00 H new ATOM 893 N ARG A 59 5.377 12.343 0.511 1.00 0.00 N ATOM 894 CA ARG A 59 6.391 13.388 0.441 1.00 0.00 C ATOM 895 C ARG A 59 6.558 13.889 -0.991 1.00 0.00 C ATOM 896 O ARG A 59 5.992 13.322 -1.926 1.00 0.00 O ATOM 897 CB ARG A 59 7.729 12.866 0.969 1.00 0.00 C ATOM 898 CG ARG A 59 8.614 12.261 -0.108 1.00 0.00 C ATOM 899 CD ARG A 59 10.010 11.967 0.419 1.00 0.00 C ATOM 900 NE ARG A 59 10.913 13.101 0.240 1.00 0.00 N ATOM 901 CZ ARG A 59 11.992 13.306 0.987 1.00 0.00 C ATOM 902 NH1 ARG A 59 12.302 12.458 1.958 1.00 0.00 N ATOM 903 NH2 ARG A 59 12.765 14.362 0.763 1.00 0.00 N ATOM 0 H ARG A 59 5.556 11.540 -0.091 1.00 0.00 H new ATOM 0 HA ARG A 59 6.062 14.221 1.063 1.00 0.00 H new ATOM 0 HB2 ARG A 59 8.264 13.685 1.450 1.00 0.00 H new ATOM 0 HB3 ARG A 59 7.539 12.115 1.736 1.00 0.00 H new ATOM 0 HG2 ARG A 59 8.162 11.341 -0.477 1.00 0.00 H new ATOM 0 HG3 ARG A 59 8.680 12.946 -0.954 1.00 0.00 H new ATOM 0 HD2 ARG A 59 9.952 11.714 1.478 1.00 0.00 H new ATOM 0 HD3 ARG A 59 10.416 11.096 -0.096 1.00 0.00 H new ATOM 0 HE ARG A 59 10.704 13.772 -0.499 1.00 0.00 H new ATOM 0 HH11 ARG A 59 11.711 11.645 2.133 1.00 0.00 H new ATOM 0 HH12 ARG A 59 13.131 12.618 2.530 1.00 0.00 H new ATOM 0 HH21 ARG A 59 12.530 15.017 0.017 1.00 0.00 H new ATOM 0 HH22 ARG A 59 13.593 14.519 1.337 1.00 0.00 H new ATOM 917 N GLN A 60 7.337 14.953 -1.154 1.00 0.00 N ATOM 918 CA GLN A 60 7.576 15.530 -2.471 1.00 0.00 C ATOM 919 C GLN A 60 8.233 14.513 -3.400 1.00 0.00 C ATOM 920 O GLN A 60 9.389 14.138 -3.206 1.00 0.00 O ATOM 921 CB GLN A 60 8.458 16.774 -2.354 1.00 0.00 C ATOM 922 CG GLN A 60 8.449 17.646 -3.600 1.00 0.00 C ATOM 923 CD GLN A 60 9.605 18.626 -3.634 1.00 0.00 C ATOM 924 OE1 GLN A 60 9.407 19.839 -3.566 1.00 0.00 O ATOM 925 NE2 GLN A 60 10.821 18.104 -3.741 1.00 0.00 N ATOM 0 H GLN A 60 7.813 15.433 -0.390 1.00 0.00 H new ATOM 0 HA GLN A 60 6.613 15.814 -2.895 1.00 0.00 H new ATOM 0 HB2 GLN A 60 8.124 17.367 -1.503 1.00 0.00 H new ATOM 0 HB3 GLN A 60 9.482 16.465 -2.144 1.00 0.00 H new ATOM 0 HG2 GLN A 60 8.490 17.010 -4.484 1.00 0.00 H new ATOM 0 HG3 GLN A 60 7.509 18.196 -3.647 1.00 0.00 H new ATOM 0 HE21 GLN A 60 10.939 17.092 -3.794 1.00 0.00 H new ATOM 0 HE22 GLN A 60 11.637 18.715 -3.770 1.00 0.00 H new ATOM 934 N TRP A 61 7.488 14.071 -4.406 1.00 0.00 N ATOM 935 CA TRP A 61 7.998 13.097 -5.364 1.00 0.00 C ATOM 936 C TRP A 61 9.329 13.556 -5.951 1.00 0.00 C ATOM 937 O TRP A 61 9.646 14.744 -5.936 1.00 0.00 O ATOM 938 CB TRP A 61 6.982 12.874 -6.486 1.00 0.00 C ATOM 939 CG TRP A 61 7.315 11.706 -7.365 1.00 0.00 C ATOM 940 CD1 TRP A 61 7.637 11.744 -8.691 1.00 0.00 C ATOM 941 CD2 TRP A 61 7.355 10.328 -6.979 1.00 0.00 C ATOM 942 NE1 TRP A 61 7.876 10.472 -9.154 1.00 0.00 N ATOM 943 CE2 TRP A 61 7.710 9.586 -8.123 1.00 0.00 C ATOM 944 CE3 TRP A 61 7.128 9.648 -5.780 1.00 0.00 C ATOM 945 CZ2 TRP A 61 7.842 8.200 -8.100 1.00 0.00 C ATOM 946 CZ3 TRP A 61 7.259 8.273 -5.758 1.00 0.00 C ATOM 947 CH2 TRP A 61 7.613 7.560 -6.912 1.00 0.00 C ATOM 0 H TRP A 61 6.529 14.371 -4.580 1.00 0.00 H new ATOM 0 HA TRP A 61 8.159 12.157 -4.837 1.00 0.00 H new ATOM 0 HB2 TRP A 61 5.996 12.721 -6.048 1.00 0.00 H new ATOM 0 HB3 TRP A 61 6.923 13.775 -7.097 1.00 0.00 H new ATOM 0 HD1 TRP A 61 7.695 12.642 -9.289 1.00 0.00 H new ATOM 0 HE1 TRP A 61 8.135 10.228 -10.110 1.00 0.00 H new ATOM 0 HE3 TRP A 61 6.855 10.188 -4.886 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 8.115 7.650 -8.988 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 7.086 7.738 -4.836 1.00 0.00 H new ATOM 0 HH2 TRP A 61 7.707 6.485 -6.863 1.00 0.00 H new ATOM 958 N GLU A 62 10.102 12.605 -6.466 1.00 0.00 N ATOM 959 CA GLU A 62 11.399 12.914 -7.057 1.00 0.00 C ATOM 960 C GLU A 62 11.746 11.919 -8.160 1.00 0.00 C ATOM 961 O GLU A 62 11.579 10.711 -7.994 1.00 0.00 O ATOM 962 CB GLU A 62 12.489 12.903 -5.984 1.00 0.00 C ATOM 963 CG GLU A 62 13.853 13.335 -6.496 1.00 0.00 C ATOM 964 CD GLU A 62 14.074 14.830 -6.375 1.00 0.00 C ATOM 965 OE1 GLU A 62 14.001 15.352 -5.243 1.00 0.00 O ATOM 966 OE2 GLU A 62 14.322 15.479 -7.413 1.00 0.00 O ATOM 0 H GLU A 62 9.853 11.616 -6.486 1.00 0.00 H new ATOM 0 HA GLU A 62 11.341 13.910 -7.496 1.00 0.00 H new ATOM 0 HB2 GLU A 62 12.191 13.562 -5.169 1.00 0.00 H new ATOM 0 HB3 GLU A 62 12.568 11.898 -5.569 1.00 0.00 H new ATOM 0 HG2 GLU A 62 14.629 12.810 -5.939 1.00 0.00 H new ATOM 0 HG3 GLU A 62 13.955 13.040 -7.540 1.00 0.00 H new ATOM 973 N GLU A 63 12.228 12.436 -9.286 1.00 0.00 N ATOM 974 CA GLU A 63 12.597 11.592 -10.417 1.00 0.00 C ATOM 975 C GLU A 63 13.378 10.367 -9.950 1.00 0.00 C ATOM 976 O GLU A 63 13.274 9.291 -10.539 1.00 0.00 O ATOM 977 CB GLU A 63 13.429 12.387 -11.425 1.00 0.00 C ATOM 978 CG GLU A 63 12.631 13.438 -12.179 1.00 0.00 C ATOM 979 CD GLU A 63 13.172 13.693 -13.572 1.00 0.00 C ATOM 980 OE1 GLU A 63 13.219 12.738 -14.375 1.00 0.00 O ATOM 981 OE2 GLU A 63 13.547 14.849 -13.859 1.00 0.00 O ATOM 0 H GLU A 63 12.372 13.434 -9.439 1.00 0.00 H new ATOM 0 HA GLU A 63 11.680 11.254 -10.900 1.00 0.00 H new ATOM 0 HB2 GLU A 63 14.251 12.874 -10.901 1.00 0.00 H new ATOM 0 HB3 GLU A 63 13.873 11.696 -12.142 1.00 0.00 H new ATOM 0 HG2 GLU A 63 11.592 13.118 -12.250 1.00 0.00 H new ATOM 0 HG3 GLU A 63 12.640 14.370 -11.614 1.00 0.00 H new ATOM 988 N GLN A 64 14.159 10.539 -8.889 1.00 0.00 N ATOM 989 CA GLN A 64 14.958 9.449 -8.344 1.00 0.00 C ATOM 990 C GLN A 64 14.071 8.405 -7.674 1.00 0.00 C ATOM 991 O GLN A 64 14.354 7.207 -7.727 1.00 0.00 O ATOM 992 CB GLN A 64 15.978 9.988 -7.339 1.00 0.00 C ATOM 993 CG GLN A 64 16.887 11.063 -7.912 1.00 0.00 C ATOM 994 CD GLN A 64 17.699 10.572 -9.094 1.00 0.00 C ATOM 995 OE1 GLN A 64 18.248 9.470 -9.070 1.00 0.00 O ATOM 996 NE2 GLN A 64 17.778 11.388 -10.139 1.00 0.00 N ATOM 0 H GLN A 64 14.255 11.423 -8.390 1.00 0.00 H new ATOM 0 HA GLN A 64 15.488 8.974 -9.170 1.00 0.00 H new ATOM 0 HB2 GLN A 64 15.447 10.394 -6.478 1.00 0.00 H new ATOM 0 HB3 GLN A 64 16.590 9.162 -6.976 1.00 0.00 H new ATOM 0 HG2 GLN A 64 16.284 11.917 -8.220 1.00 0.00 H new ATOM 0 HG3 GLN A 64 17.563 11.415 -7.133 1.00 0.00 H new ATOM 0 HE21 GLN A 64 17.307 12.293 -10.116 1.00 0.00 H new ATOM 0 HE22 GLN A 64 18.309 11.110 -10.964 1.00 0.00 H new ATOM 1005 N HIS A 65 12.995 8.866 -7.044 1.00 0.00 N ATOM 1006 CA HIS A 65 12.065 7.972 -6.364 1.00 0.00 C ATOM 1007 C HIS A 65 11.458 6.971 -7.344 1.00 0.00 C ATOM 1008 O HIS A 65 11.196 5.822 -6.990 1.00 0.00 O ATOM 1009 CB HIS A 65 10.955 8.775 -5.686 1.00 0.00 C ATOM 1010 CG HIS A 65 10.335 8.072 -4.518 1.00 0.00 C ATOM 1011 ND1 HIS A 65 10.202 6.702 -4.448 1.00 0.00 N ATOM 1012 CD2 HIS A 65 9.812 8.558 -3.368 1.00 0.00 C ATOM 1013 CE1 HIS A 65 9.623 6.375 -3.307 1.00 0.00 C ATOM 1014 NE2 HIS A 65 9.376 7.483 -2.633 1.00 0.00 N ATOM 0 H HIS A 65 12.746 9.854 -6.990 1.00 0.00 H new ATOM 0 HA HIS A 65 12.620 7.421 -5.605 1.00 0.00 H new ATOM 0 HB2 HIS A 65 11.361 9.730 -5.351 1.00 0.00 H new ATOM 0 HB3 HIS A 65 10.180 8.998 -6.419 1.00 0.00 H new ATOM 0 HD1 HIS A 65 10.504 6.043 -5.166 1.00 0.00 H new ATOM 0 HD2 HIS A 65 9.749 9.597 -3.082 1.00 0.00 H new ATOM 0 HE1 HIS A 65 9.391 5.372 -2.981 1.00 0.00 H new ATOM 1022 N ARG A 66 11.238 7.417 -8.577 1.00 0.00 N ATOM 1023 CA ARG A 66 10.660 6.562 -9.606 1.00 0.00 C ATOM 1024 C ARG A 66 11.391 5.224 -9.674 1.00 0.00 C ATOM 1025 O ARG A 66 12.620 5.177 -9.716 1.00 0.00 O ATOM 1026 CB ARG A 66 10.719 7.256 -10.968 1.00 0.00 C ATOM 1027 CG ARG A 66 9.488 8.093 -11.278 1.00 0.00 C ATOM 1028 CD ARG A 66 9.333 8.322 -12.773 1.00 0.00 C ATOM 1029 NE ARG A 66 9.044 7.083 -13.490 1.00 0.00 N ATOM 1030 CZ ARG A 66 9.040 6.984 -14.815 1.00 0.00 C ATOM 1031 NH1 ARG A 66 9.309 8.046 -15.563 1.00 0.00 N ATOM 1032 NH2 ARG A 66 8.768 5.822 -15.394 1.00 0.00 N ATOM 0 H ARG A 66 11.451 8.365 -8.887 1.00 0.00 H new ATOM 0 HA ARG A 66 9.618 6.376 -9.345 1.00 0.00 H new ATOM 0 HB2 ARG A 66 11.601 7.895 -11.003 1.00 0.00 H new ATOM 0 HB3 ARG A 66 10.841 6.502 -11.746 1.00 0.00 H new ATOM 0 HG2 ARG A 66 8.600 7.593 -10.891 1.00 0.00 H new ATOM 0 HG3 ARG A 66 9.561 9.053 -10.767 1.00 0.00 H new ATOM 0 HD2 ARG A 66 8.530 9.038 -12.949 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.247 8.765 -13.168 1.00 0.00 H new ATOM 0 HE ARG A 66 8.834 6.248 -12.944 1.00 0.00 H new ATOM 0 HH11 ARG A 66 9.519 8.941 -15.121 1.00 0.00 H new ATOM 0 HH12 ARG A 66 9.305 7.968 -16.580 1.00 0.00 H new ATOM 0 HH21 ARG A 66 8.562 5.003 -14.822 1.00 0.00 H new ATOM 0 HH22 ARG A 66 8.765 5.747 -16.411 1.00 0.00 H new ATOM 1046 N GLY A 67 10.625 4.137 -9.685 1.00 0.00 N ATOM 1047 CA GLY A 67 11.217 2.813 -9.747 1.00 0.00 C ATOM 1048 C GLY A 67 11.602 2.285 -8.379 1.00 0.00 C ATOM 1049 O GLY A 67 11.477 1.090 -8.110 1.00 0.00 O ATOM 0 H GLY A 67 9.606 4.150 -9.652 1.00 0.00 H new ATOM 0 HA2 GLY A 67 10.512 2.125 -10.213 1.00 0.00 H new ATOM 0 HA3 GLY A 67 12.101 2.843 -10.383 1.00 0.00 H new ATOM 1053 N ARG A 68 12.071 3.177 -7.513 1.00 0.00 N ATOM 1054 CA ARG A 68 12.478 2.793 -6.166 1.00 0.00 C ATOM 1055 C ARG A 68 11.316 2.929 -5.188 1.00 0.00 C ATOM 1056 O ARG A 68 10.195 3.253 -5.581 1.00 0.00 O ATOM 1057 CB ARG A 68 13.654 3.654 -5.701 1.00 0.00 C ATOM 1058 CG ARG A 68 14.889 3.523 -6.577 1.00 0.00 C ATOM 1059 CD ARG A 68 15.877 4.651 -6.320 1.00 0.00 C ATOM 1060 NE ARG A 68 17.162 4.412 -6.972 1.00 0.00 N ATOM 1061 CZ ARG A 68 18.135 3.686 -6.433 1.00 0.00 C ATOM 1062 NH1 ARG A 68 17.970 3.131 -5.240 1.00 0.00 N ATOM 1063 NH2 ARG A 68 19.277 3.514 -7.088 1.00 0.00 N ATOM 0 H ARG A 68 12.179 4.170 -7.719 1.00 0.00 H new ATOM 0 HA ARG A 68 12.789 1.749 -6.191 1.00 0.00 H new ATOM 0 HB2 ARG A 68 13.343 4.698 -5.680 1.00 0.00 H new ATOM 0 HB3 ARG A 68 13.913 3.378 -4.679 1.00 0.00 H new ATOM 0 HG2 ARG A 68 15.372 2.565 -6.386 1.00 0.00 H new ATOM 0 HG3 ARG A 68 14.594 3.528 -7.626 1.00 0.00 H new ATOM 0 HD2 ARG A 68 15.457 5.590 -6.680 1.00 0.00 H new ATOM 0 HD3 ARG A 68 16.030 4.761 -5.246 1.00 0.00 H new ATOM 0 HE ARG A 68 17.321 4.825 -7.891 1.00 0.00 H new ATOM 0 HH11 ARG A 68 17.094 3.261 -4.734 1.00 0.00 H new ATOM 0 HH12 ARG A 68 18.719 2.574 -4.829 1.00 0.00 H new ATOM 0 HH21 ARG A 68 19.408 3.940 -8.006 1.00 0.00 H new ATOM 0 HH22 ARG A 68 20.024 2.956 -6.673 1.00 0.00 H new ATOM 1077 N SER A 69 11.591 2.679 -3.911 1.00 0.00 N ATOM 1078 CA SER A 69 10.567 2.770 -2.877 1.00 0.00 C ATOM 1079 C SER A 69 10.893 3.883 -1.886 1.00 0.00 C ATOM 1080 O SER A 69 11.972 4.475 -1.932 1.00 0.00 O ATOM 1081 CB SER A 69 10.439 1.436 -2.139 1.00 0.00 C ATOM 1082 OG SER A 69 9.938 0.425 -2.996 1.00 0.00 O ATOM 0 H SER A 69 12.514 2.412 -3.568 1.00 0.00 H new ATOM 0 HA SER A 69 9.618 3.004 -3.359 1.00 0.00 H new ATOM 0 HB2 SER A 69 11.412 1.137 -1.750 1.00 0.00 H new ATOM 0 HB3 SER A 69 9.775 1.553 -1.282 1.00 0.00 H new ATOM 0 HG SER A 69 9.867 -0.418 -2.501 1.00 0.00 H new ATOM 1088 N CYS A 70 9.952 4.163 -0.990 1.00 0.00 N ATOM 1089 CA CYS A 70 10.137 5.205 0.012 1.00 0.00 C ATOM 1090 C CYS A 70 11.401 4.956 0.829 1.00 0.00 C ATOM 1091 O CYS A 70 12.077 5.896 1.246 1.00 0.00 O ATOM 1092 CB CYS A 70 8.922 5.270 0.940 1.00 0.00 C ATOM 1093 SG CYS A 70 7.324 5.354 0.069 1.00 0.00 S ATOM 0 H CYS A 70 9.054 3.682 -0.938 1.00 0.00 H new ATOM 0 HA CYS A 70 10.242 6.158 -0.506 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.925 4.393 1.587 1.00 0.00 H new ATOM 0 HB3 CYS A 70 9.018 6.143 1.586 1.00 0.00 H new ATOM 0 HG CYS A 70 7.028 6.596 -0.177 1.00 0.00 H new ATOM 1098 N GLU A 71 11.714 3.684 1.052 1.00 0.00 N ATOM 1099 CA GLU A 71 12.898 3.312 1.819 1.00 0.00 C ATOM 1100 C GLU A 71 14.170 3.578 1.020 1.00 0.00 C ATOM 1101 O GLU A 71 14.983 4.426 1.390 1.00 0.00 O ATOM 1102 CB GLU A 71 12.831 1.836 2.218 1.00 0.00 C ATOM 1103 CG GLU A 71 13.995 1.388 3.086 1.00 0.00 C ATOM 1104 CD GLU A 71 13.761 0.030 3.719 1.00 0.00 C ATOM 1105 OE1 GLU A 71 13.980 -0.991 3.033 1.00 0.00 O ATOM 1106 OE2 GLU A 71 13.359 -0.012 4.900 1.00 0.00 O ATOM 0 H GLU A 71 11.165 2.894 0.713 1.00 0.00 H new ATOM 0 HA GLU A 71 12.923 3.924 2.721 1.00 0.00 H new ATOM 0 HB2 GLU A 71 11.899 1.655 2.753 1.00 0.00 H new ATOM 0 HB3 GLU A 71 12.805 1.225 1.316 1.00 0.00 H new ATOM 0 HG2 GLU A 71 14.901 1.352 2.482 1.00 0.00 H new ATOM 0 HG3 GLU A 71 14.164 2.126 3.870 1.00 0.00 H new ATOM 1113 N ASP A 72 14.336 2.847 -0.077 1.00 0.00 N ATOM 1114 CA ASP A 72 15.508 3.004 -0.930 1.00 0.00 C ATOM 1115 C ASP A 72 15.700 4.464 -1.328 1.00 0.00 C ATOM 1116 O ASP A 72 16.814 4.987 -1.289 1.00 0.00 O ATOM 1117 CB ASP A 72 15.374 2.135 -2.181 1.00 0.00 C ATOM 1118 CG ASP A 72 15.944 0.744 -1.984 1.00 0.00 C ATOM 1119 OD1 ASP A 72 17.100 0.636 -1.526 1.00 0.00 O ATOM 1120 OD2 ASP A 72 15.234 -0.238 -2.289 1.00 0.00 O ATOM 0 H ASP A 72 13.674 2.140 -0.396 1.00 0.00 H new ATOM 0 HA ASP A 72 16.383 2.683 -0.365 1.00 0.00 H new ATOM 0 HB2 ASP A 72 14.322 2.058 -2.455 1.00 0.00 H new ATOM 0 HB3 ASP A 72 15.885 2.620 -3.013 1.00 0.00 H new ATOM 1125 N PHE A 73 14.608 5.116 -1.711 1.00 0.00 N ATOM 1126 CA PHE A 73 14.656 6.515 -2.118 1.00 0.00 C ATOM 1127 C PHE A 73 15.373 7.362 -1.071 1.00 0.00 C ATOM 1128 O PHE A 73 16.279 8.130 -1.394 1.00 0.00 O ATOM 1129 CB PHE A 73 13.241 7.052 -2.343 1.00 0.00 C ATOM 1130 CG PHE A 73 13.198 8.525 -2.637 1.00 0.00 C ATOM 1131 CD1 PHE A 73 13.823 9.038 -3.762 1.00 0.00 C ATOM 1132 CD2 PHE A 73 12.532 9.395 -1.789 1.00 0.00 C ATOM 1133 CE1 PHE A 73 13.786 10.393 -4.034 1.00 0.00 C ATOM 1134 CE2 PHE A 73 12.491 10.750 -2.057 1.00 0.00 C ATOM 1135 CZ PHE A 73 13.118 11.250 -3.182 1.00 0.00 C ATOM 0 H PHE A 73 13.678 4.698 -1.748 1.00 0.00 H new ATOM 0 HA PHE A 73 15.213 6.576 -3.053 1.00 0.00 H new ATOM 0 HB2 PHE A 73 12.783 6.511 -3.171 1.00 0.00 H new ATOM 0 HB3 PHE A 73 12.639 6.849 -1.458 1.00 0.00 H new ATOM 0 HD1 PHE A 73 14.345 8.372 -4.434 1.00 0.00 H new ATOM 0 HD2 PHE A 73 12.039 9.010 -0.909 1.00 0.00 H new ATOM 0 HE1 PHE A 73 14.280 10.781 -4.913 1.00 0.00 H new ATOM 0 HE2 PHE A 73 11.969 11.418 -1.387 1.00 0.00 H new ATOM 0 HZ PHE A 73 13.086 12.308 -3.394 1.00 0.00 H new ATOM 1145 N GLN A 74 14.960 7.216 0.184 1.00 0.00 N ATOM 1146 CA GLN A 74 15.562 7.968 1.278 1.00 0.00 C ATOM 1147 C GLN A 74 17.078 7.806 1.281 1.00 0.00 C ATOM 1148 O GLN A 74 17.816 8.789 1.333 1.00 0.00 O ATOM 1149 CB GLN A 74 14.986 7.507 2.619 1.00 0.00 C ATOM 1150 CG GLN A 74 15.669 8.135 3.822 1.00 0.00 C ATOM 1151 CD GLN A 74 15.015 7.746 5.134 1.00 0.00 C ATOM 1152 OE1 GLN A 74 14.449 6.660 5.260 1.00 0.00 O ATOM 1153 NE2 GLN A 74 15.091 8.633 6.119 1.00 0.00 N ATOM 0 H GLN A 74 14.211 6.584 0.468 1.00 0.00 H new ATOM 0 HA GLN A 74 15.328 9.023 1.132 1.00 0.00 H new ATOM 0 HB2 GLN A 74 13.923 7.746 2.650 1.00 0.00 H new ATOM 0 HB3 GLN A 74 15.071 6.423 2.688 1.00 0.00 H new ATOM 0 HG2 GLN A 74 16.716 7.833 3.839 1.00 0.00 H new ATOM 0 HG3 GLN A 74 15.652 9.220 3.719 1.00 0.00 H new ATOM 0 HE21 GLN A 74 15.570 9.521 5.970 1.00 0.00 H new ATOM 0 HE22 GLN A 74 14.670 8.426 7.025 1.00 0.00 H new ATOM 1162 N ASN A 75 17.536 6.560 1.224 1.00 0.00 N ATOM 1163 CA ASN A 75 18.965 6.269 1.220 1.00 0.00 C ATOM 1164 C ASN A 75 19.683 7.087 0.151 1.00 0.00 C ATOM 1165 O ASN A 75 20.813 7.534 0.352 1.00 0.00 O ATOM 1166 CB ASN A 75 19.203 4.777 0.982 1.00 0.00 C ATOM 1167 CG ASN A 75 18.857 3.936 2.196 1.00 0.00 C ATOM 1168 OD1 ASN A 75 19.679 3.755 3.095 1.00 0.00 O ATOM 1169 ND2 ASN A 75 17.636 3.416 2.227 1.00 0.00 N ATOM 0 H ASN A 75 16.938 5.735 1.180 1.00 0.00 H new ATOM 0 HA ASN A 75 19.369 6.543 2.195 1.00 0.00 H new ATOM 0 HB2 ASN A 75 18.605 4.447 0.132 1.00 0.00 H new ATOM 0 HB3 ASN A 75 20.248 4.616 0.718 1.00 0.00 H new ATOM 0 HD21 ASN A 75 17.347 2.840 3.018 1.00 0.00 H new ATOM 0 HD22 ASN A 75 16.987 3.592 1.460 1.00 0.00 H new ATOM 1176 N TRP A 76 19.021 7.278 -0.984 1.00 0.00 N ATOM 1177 CA TRP A 76 19.596 8.043 -2.084 1.00 0.00 C ATOM 1178 C TRP A 76 19.692 9.522 -1.728 1.00 0.00 C ATOM 1179 O TRP A 76 20.571 10.233 -2.217 1.00 0.00 O ATOM 1180 CB TRP A 76 18.756 7.864 -3.350 1.00 0.00 C ATOM 1181 CG TRP A 76 19.226 8.705 -4.499 1.00 0.00 C ATOM 1182 CD1 TRP A 76 19.850 8.268 -5.632 1.00 0.00 C ATOM 1183 CD2 TRP A 76 19.112 10.127 -4.623 1.00 0.00 C ATOM 1184 NE1 TRP A 76 20.130 9.333 -6.454 1.00 0.00 N ATOM 1185 CE2 TRP A 76 19.687 10.484 -5.859 1.00 0.00 C ATOM 1186 CE3 TRP A 76 18.578 11.132 -3.813 1.00 0.00 C ATOM 1187 CZ2 TRP A 76 19.742 11.804 -6.299 1.00 0.00 C ATOM 1188 CZ3 TRP A 76 18.634 12.441 -4.251 1.00 0.00 C ATOM 1189 CH2 TRP A 76 19.212 12.768 -5.485 1.00 0.00 C ATOM 0 H TRP A 76 18.086 6.914 -1.167 1.00 0.00 H new ATOM 0 HA TRP A 76 20.603 7.667 -2.267 1.00 0.00 H new ATOM 0 HB2 TRP A 76 18.776 6.815 -3.645 1.00 0.00 H new ATOM 0 HB3 TRP A 76 17.718 8.113 -3.127 1.00 0.00 H new ATOM 0 HD1 TRP A 76 20.088 7.237 -5.850 1.00 0.00 H new ATOM 0 HE1 TRP A 76 20.593 9.275 -7.361 1.00 0.00 H new ATOM 0 HE3 TRP A 76 18.129 10.890 -2.861 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 20.187 12.058 -7.249 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 18.225 13.226 -3.632 1.00 0.00 H new ATOM 0 HH2 TRP A 76 19.240 13.801 -5.800 1.00 0.00 H new ATOM 1200 N LYS A 77 18.784 9.981 -0.873 1.00 0.00 N ATOM 1201 CA LYS A 77 18.767 11.376 -0.449 1.00 0.00 C ATOM 1202 C LYS A 77 19.944 11.679 0.472 1.00 0.00 C ATOM 1203 O LYS A 77 20.673 12.650 0.266 1.00 0.00 O ATOM 1204 CB LYS A 77 17.452 11.698 0.263 1.00 0.00 C ATOM 1205 CG LYS A 77 16.219 11.394 -0.570 1.00 0.00 C ATOM 1206 CD LYS A 77 16.039 12.406 -1.690 1.00 0.00 C ATOM 1207 CE LYS A 77 15.717 13.789 -1.145 1.00 0.00 C ATOM 1208 NZ LYS A 77 14.876 14.575 -2.090 1.00 0.00 N ATOM 0 H LYS A 77 18.050 9.406 -0.460 1.00 0.00 H new ATOM 0 HA LYS A 77 18.854 12.001 -1.338 1.00 0.00 H new ATOM 0 HB2 LYS A 77 17.402 11.129 1.191 1.00 0.00 H new ATOM 0 HB3 LYS A 77 17.445 12.753 0.535 1.00 0.00 H new ATOM 0 HG2 LYS A 77 16.302 10.393 -0.993 1.00 0.00 H new ATOM 0 HG3 LYS A 77 15.337 11.397 0.070 1.00 0.00 H new ATOM 0 HD2 LYS A 77 16.948 12.453 -2.289 1.00 0.00 H new ATOM 0 HD3 LYS A 77 15.237 12.079 -2.352 1.00 0.00 H new ATOM 0 HE2 LYS A 77 15.198 13.692 -0.191 1.00 0.00 H new ATOM 0 HE3 LYS A 77 16.644 14.328 -0.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 14.678 15.511 -1.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 15.381 14.690 -2.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 13.980 14.074 -2.257 1.00 0.00 H new ATOM 1222 N ARG A 78 20.125 10.841 1.488 1.00 0.00 N ATOM 1223 CA ARG A 78 21.214 11.020 2.441 1.00 0.00 C ATOM 1224 C ARG A 78 22.568 10.899 1.748 1.00 0.00 C ATOM 1225 O ARG A 78 23.557 11.483 2.190 1.00 0.00 O ATOM 1226 CB ARG A 78 21.111 9.988 3.565 1.00 0.00 C ATOM 1227 CG ARG A 78 21.540 8.590 3.151 1.00 0.00 C ATOM 1228 CD ARG A 78 21.637 7.659 4.349 1.00 0.00 C ATOM 1229 NE ARG A 78 22.904 7.811 5.059 1.00 0.00 N ATOM 1230 CZ ARG A 78 24.084 7.503 4.532 1.00 0.00 C ATOM 1231 NH1 ARG A 78 24.158 7.031 3.296 1.00 0.00 N ATOM 1232 NH2 ARG A 78 25.192 7.670 5.242 1.00 0.00 N ATOM 0 H ARG A 78 19.532 10.032 1.672 1.00 0.00 H new ATOM 0 HA ARG A 78 21.131 12.020 2.866 1.00 0.00 H new ATOM 0 HB2 ARG A 78 21.726 10.314 4.403 1.00 0.00 H new ATOM 0 HB3 ARG A 78 20.081 9.952 3.920 1.00 0.00 H new ATOM 0 HG2 ARG A 78 20.826 8.187 2.433 1.00 0.00 H new ATOM 0 HG3 ARG A 78 22.506 8.639 2.648 1.00 0.00 H new ATOM 0 HD2 ARG A 78 20.812 7.860 5.032 1.00 0.00 H new ATOM 0 HD3 ARG A 78 21.530 6.627 4.016 1.00 0.00 H new ATOM 0 HE ARG A 78 22.882 8.174 6.012 1.00 0.00 H new ATOM 0 HH11 ARG A 78 23.308 6.903 2.747 1.00 0.00 H new ATOM 0 HH12 ARG A 78 25.065 6.795 2.894 1.00 0.00 H new ATOM 0 HH21 ARG A 78 25.138 8.035 6.193 1.00 0.00 H new ATOM 0 HH22 ARG A 78 26.098 7.433 4.837 1.00 0.00 H new ATOM 1246 N MET A 79 22.604 10.137 0.660 1.00 0.00 N ATOM 1247 CA MET A 79 23.837 9.940 -0.095 1.00 0.00 C ATOM 1248 C MET A 79 24.045 11.068 -1.100 1.00 0.00 C ATOM 1249 O MET A 79 25.151 11.586 -1.246 1.00 0.00 O ATOM 1250 CB MET A 79 23.807 8.594 -0.820 1.00 0.00 C ATOM 1251 CG MET A 79 23.920 7.399 0.113 1.00 0.00 C ATOM 1252 SD MET A 79 24.294 5.867 -0.763 1.00 0.00 S ATOM 1253 CE MET A 79 22.940 5.809 -1.935 1.00 0.00 C ATOM 0 H MET A 79 21.794 9.646 0.281 1.00 0.00 H new ATOM 0 HA MET A 79 24.669 9.946 0.609 1.00 0.00 H new ATOM 0 HB2 MET A 79 22.879 8.516 -1.386 1.00 0.00 H new ATOM 0 HB3 MET A 79 24.624 8.560 -1.541 1.00 0.00 H new ATOM 0 HG2 MET A 79 24.699 7.591 0.850 1.00 0.00 H new ATOM 0 HG3 MET A 79 22.985 7.281 0.661 1.00 0.00 H new ATOM 0 HE1 MET A 79 22.916 4.831 -2.416 1.00 0.00 H new ATOM 0 HE2 MET A 79 21.999 5.979 -1.412 1.00 0.00 H new ATOM 0 HE3 MET A 79 23.080 6.581 -2.691 1.00 0.00 H new ATOM 1263 N ASN A 80 22.974 11.443 -1.792 1.00 0.00 N ATOM 1264 CA ASN A 80 23.040 12.509 -2.785 1.00 0.00 C ATOM 1265 C ASN A 80 22.946 13.879 -2.120 1.00 0.00 C ATOM 1266 O ASN A 80 23.899 14.658 -2.144 1.00 0.00 O ATOM 1267 CB ASN A 80 21.915 12.350 -3.810 1.00 0.00 C ATOM 1268 CG ASN A 80 22.199 11.249 -4.814 1.00 0.00 C ATOM 1269 OD1 ASN A 80 22.489 11.517 -5.980 1.00 0.00 O ATOM 1270 ND2 ASN A 80 22.116 10.003 -4.365 1.00 0.00 N ATOM 0 H ASN A 80 22.050 11.024 -1.683 1.00 0.00 H new ATOM 0 HA ASN A 80 24.001 12.437 -3.295 1.00 0.00 H new ATOM 0 HB2 ASN A 80 20.982 12.132 -3.290 1.00 0.00 H new ATOM 0 HB3 ASN A 80 21.773 13.292 -4.339 1.00 0.00 H new ATOM 0 HD21 ASN A 80 22.296 9.221 -4.995 1.00 0.00 H new ATOM 0 HD22 ASN A 80 21.872 9.827 -3.390 1.00 0.00 H new ATOM 1277 N SER A 81 21.792 14.164 -1.526 1.00 0.00 N ATOM 1278 CA SER A 81 21.573 15.441 -0.856 1.00 0.00 C ATOM 1279 C SER A 81 22.752 15.791 0.046 1.00 0.00 C ATOM 1280 O SER A 81 23.253 16.915 0.024 1.00 0.00 O ATOM 1281 CB SER A 81 20.283 15.395 -0.034 1.00 0.00 C ATOM 1282 OG SER A 81 20.533 14.929 1.280 1.00 0.00 O ATOM 0 H SER A 81 20.995 13.529 -1.495 1.00 0.00 H new ATOM 0 HA SER A 81 21.481 16.213 -1.620 1.00 0.00 H new ATOM 0 HB2 SER A 81 19.839 16.390 0.008 1.00 0.00 H new ATOM 0 HB3 SER A 81 19.559 14.743 -0.523 1.00 0.00 H new ATOM 0 HG SER A 81 20.915 14.027 1.240 1.00 0.00 H new