USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 333 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 45 CYS SG : rot -143:sc= 1.33 USER MOD Set 1.2: A 48 CYS SG : rot 131:sc= -0.387 USER MOD Set 1.3: A 50 HIS :FLIP no HD1:sc=-0.00613 F(o=-1.3,f=1.2) USER MOD Set 1.4: A 67 CYS SG : rot -125:sc= 0.117 USER MOD Set 1.5: A 70 CYS SG : rot 93:sc= 0.161 USER MOD Set 2.1: A 28 CYS SG : rot 138:sc= -0.195 USER MOD Set 2.2: A 31 CYS SG : rot -67:sc= -1.23 USER MOD Set 2.3: A 53 CYS SG : rot 180:sc= -0.845 USER MOD Set 2.4: A 56 CYS SG : rot 82:sc= -1.14 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -4.62! C(o=-4.6!,f=-4.8!) USER MOD Single : A 34 SER OG : rot 46:sc= 0.422 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.0132 USER MOD Single : A 43 ASN :FLIP amide:sc= -2.56! C(o=-4!,f=-2.6!) USER MOD Single : A 44 THR OG1 : rot 38:sc= 0.539 USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 GLN :FLIP amide:sc= -0.169 F(o=-2.3,f=-0.17) USER MOD Single : A 64 THR OG1 : rot -37:sc= 0.0506 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 SER OG : rot -63:sc= -1.05 USER MOD ----------------------------------------------------------------- ATOM 365 N ARG A 26 -7.688 -10.610 -2.389 1.00 0.00 N ATOM 366 CA ARG A 26 -6.838 -9.426 -2.410 1.00 0.00 C ATOM 367 C ARG A 26 -6.883 -8.701 -1.068 1.00 0.00 C ATOM 368 O ARG A 26 -7.810 -7.939 -0.792 1.00 0.00 O ATOM 369 CB ARG A 26 -7.274 -8.478 -3.529 1.00 0.00 C ATOM 370 CG ARG A 26 -7.402 -9.154 -4.884 1.00 0.00 C ATOM 371 CD ARG A 26 -6.058 -9.248 -5.589 1.00 0.00 C ATOM 372 NE ARG A 26 -5.975 -10.420 -6.456 1.00 0.00 N ATOM 373 CZ ARG A 26 -5.103 -10.538 -7.451 1.00 0.00 C ATOM 374 NH1 ARG A 26 -4.244 -9.560 -7.704 1.00 0.00 N ATOM 375 NH2 ARG A 26 -5.089 -11.636 -8.196 1.00 0.00 N ATOM 0 HA ARG A 26 -5.813 -9.748 -2.595 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.232 -8.032 -3.263 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.553 -7.664 -3.605 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -7.817 -10.154 -4.755 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.102 -8.596 -5.506 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.895 -8.347 -6.181 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.261 -9.290 -4.846 1.00 0.00 H new ATOM 0 HE ARG A 26 -6.622 -11.190 -6.288 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -4.252 -8.714 -7.134 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -3.576 -9.653 -8.469 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.748 -12.390 -8.005 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -4.419 -11.726 -8.960 1.00 0.00 H new ATOM 389 N THR A 27 -5.876 -8.944 -0.235 1.00 0.00 N ATOM 390 CA THR A 27 -5.801 -8.316 1.078 1.00 0.00 C ATOM 391 C THR A 27 -4.428 -7.698 1.315 1.00 0.00 C ATOM 392 O THR A 27 -3.405 -8.265 0.928 1.00 0.00 O ATOM 393 CB THR A 27 -6.097 -9.327 2.202 1.00 0.00 C ATOM 394 OG1 THR A 27 -5.704 -10.642 1.794 1.00 0.00 O ATOM 395 CG2 THR A 27 -7.576 -9.323 2.558 1.00 0.00 C ATOM 0 H THR A 27 -5.101 -9.572 -0.447 1.00 0.00 H new ATOM 0 HA THR A 27 -6.557 -7.531 1.096 1.00 0.00 H new ATOM 0 HB THR A 27 -5.526 -9.034 3.083 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.894 -11.278 2.515 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.761 -10.045 3.354 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.866 -8.328 2.896 1.00 0.00 H new ATOM 0 HG23 THR A 27 -8.162 -9.593 1.680 1.00 0.00 H new ATOM 403 N CYS A 28 -4.410 -6.533 1.953 1.00 0.00 N ATOM 404 CA CYS A 28 -3.162 -5.837 2.243 1.00 0.00 C ATOM 405 C CYS A 28 -2.090 -6.817 2.710 1.00 0.00 C ATOM 406 O CYS A 28 -2.396 -7.922 3.156 1.00 0.00 O ATOM 407 CB CYS A 28 -3.388 -4.763 3.309 1.00 0.00 C ATOM 408 SG CYS A 28 -2.027 -3.561 3.453 1.00 0.00 S ATOM 0 H CYS A 28 -5.247 -6.050 2.280 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.818 -5.360 1.325 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.309 -4.227 3.080 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.533 -5.249 4.274 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.517 -2.365 3.593 1.00 0.00 H new ATOM 413 N ALA A 29 -0.831 -6.402 2.605 1.00 0.00 N ATOM 414 CA ALA A 29 0.287 -7.241 3.019 1.00 0.00 C ATOM 415 C ALA A 29 0.888 -6.746 4.330 1.00 0.00 C ATOM 416 O ALA A 29 1.830 -7.340 4.855 1.00 0.00 O ATOM 417 CB ALA A 29 1.349 -7.279 1.931 1.00 0.00 C ATOM 0 H ALA A 29 -0.560 -5.490 2.237 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.089 -8.251 3.180 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.178 -7.909 2.254 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.918 -7.686 1.016 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.713 -6.269 1.742 1.00 0.00 H new ATOM 423 N ARG A 30 0.338 -5.655 4.854 1.00 0.00 N ATOM 424 CA ARG A 30 0.822 -5.080 6.103 1.00 0.00 C ATOM 425 C ARG A 30 -0.278 -5.073 7.161 1.00 0.00 C ATOM 426 O ARG A 30 -0.002 -5.144 8.359 1.00 0.00 O ATOM 427 CB ARG A 30 1.329 -3.655 5.870 1.00 0.00 C ATOM 428 CG ARG A 30 2.254 -3.526 4.672 1.00 0.00 C ATOM 429 CD ARG A 30 3.691 -3.861 5.039 1.00 0.00 C ATOM 430 NE ARG A 30 3.946 -5.299 4.996 1.00 0.00 N ATOM 431 CZ ARG A 30 4.203 -5.967 3.877 1.00 0.00 C ATOM 432 NH1 ARG A 30 4.239 -5.330 2.715 1.00 0.00 N ATOM 433 NH2 ARG A 30 4.425 -7.274 3.920 1.00 0.00 N ATOM 0 H ARG A 30 -0.443 -5.152 4.433 1.00 0.00 H new ATOM 0 HA ARG A 30 1.645 -5.697 6.463 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.475 -2.993 5.731 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.855 -3.315 6.762 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.916 -4.191 3.877 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.205 -2.510 4.281 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.368 -3.352 4.353 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.907 -3.484 6.039 1.00 0.00 H new ATOM 0 HE ARG A 30 3.926 -5.819 5.874 1.00 0.00 H new ATOM 0 HH11 ARG A 30 4.069 -4.325 2.679 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.437 -5.845 1.857 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.398 -7.767 4.813 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.622 -7.786 3.060 1.00 0.00 H new ATOM 447 N CYS A 31 -1.525 -4.988 6.710 1.00 0.00 N ATOM 448 CA CYS A 31 -2.667 -4.971 7.616 1.00 0.00 C ATOM 449 C CYS A 31 -3.687 -6.036 7.225 1.00 0.00 C ATOM 450 O CYS A 31 -4.643 -6.291 7.956 1.00 0.00 O ATOM 451 CB CYS A 31 -3.327 -3.591 7.612 1.00 0.00 C ATOM 452 SG CYS A 31 -4.153 -3.166 6.045 1.00 0.00 S ATOM 0 H CYS A 31 -1.770 -4.930 5.722 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.306 -5.191 8.621 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.058 -3.548 8.419 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.570 -2.837 7.827 1.00 0.00 H new ATOM 0 HG CYS A 31 -3.263 -3.033 5.107 1.00 0.00 H new ATOM 457 N GLN A 32 -3.475 -6.654 6.067 1.00 0.00 N ATOM 458 CA GLN A 32 -4.377 -7.691 5.579 1.00 0.00 C ATOM 459 C GLN A 32 -5.825 -7.215 5.617 1.00 0.00 C ATOM 460 O GLN A 32 -6.703 -7.910 6.127 1.00 0.00 O ATOM 461 CB GLN A 32 -4.224 -8.963 6.414 1.00 0.00 C ATOM 462 CG GLN A 32 -2.854 -9.611 6.292 1.00 0.00 C ATOM 463 CD GLN A 32 -1.727 -8.667 6.665 1.00 0.00 C ATOM 464 OE1 GLN A 32 -0.776 -8.487 5.904 1.00 0.00 O ATOM 465 NE2 GLN A 32 -1.829 -8.058 7.840 1.00 0.00 N ATOM 0 H GLN A 32 -2.688 -6.455 5.450 1.00 0.00 H new ATOM 0 HA GLN A 32 -4.113 -7.910 4.544 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.412 -8.725 7.461 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -4.985 -9.681 6.109 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.814 -10.491 6.934 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.710 -9.957 5.268 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.635 -8.237 8.439 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.101 -7.411 8.144 1.00 0.00 H new ATOM 474 N GLU A 33 -6.066 -6.026 5.073 1.00 0.00 N ATOM 475 CA GLU A 33 -7.409 -5.458 5.046 1.00 0.00 C ATOM 476 C GLU A 33 -8.152 -5.878 3.781 1.00 0.00 C ATOM 477 O GLU A 33 -7.568 -6.466 2.871 1.00 0.00 O ATOM 478 CB GLU A 33 -7.342 -3.931 5.128 1.00 0.00 C ATOM 479 CG GLU A 33 -7.346 -3.398 6.551 1.00 0.00 C ATOM 480 CD GLU A 33 -8.700 -3.531 7.220 1.00 0.00 C ATOM 481 OE1 GLU A 33 -9.708 -3.125 6.605 1.00 0.00 O ATOM 482 OE2 GLU A 33 -8.752 -4.041 8.359 1.00 0.00 O ATOM 0 H GLU A 33 -5.350 -5.438 4.646 1.00 0.00 H new ATOM 0 HA GLU A 33 -7.954 -5.838 5.910 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -6.439 -3.588 4.623 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -8.190 -3.509 4.588 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -6.601 -3.935 7.138 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -7.050 -2.349 6.543 1.00 0.00 H new ATOM 489 N SER A 34 -9.445 -5.572 3.732 1.00 0.00 N ATOM 490 CA SER A 34 -10.270 -5.921 2.582 1.00 0.00 C ATOM 491 C SER A 34 -10.080 -4.914 1.451 1.00 0.00 C ATOM 492 O SER A 34 -10.705 -3.853 1.437 1.00 0.00 O ATOM 493 CB SER A 34 -11.745 -5.980 2.984 1.00 0.00 C ATOM 494 OG SER A 34 -12.143 -4.789 3.640 1.00 0.00 O ATOM 0 H SER A 34 -9.943 -5.083 4.476 1.00 0.00 H new ATOM 0 HA SER A 34 -9.958 -6.903 2.227 1.00 0.00 H new ATOM 0 HB2 SER A 34 -12.361 -6.134 2.098 1.00 0.00 H new ATOM 0 HB3 SER A 34 -11.912 -6.834 3.641 1.00 0.00 H new ATOM 0 HG SER A 34 -11.806 -4.014 3.144 1.00 0.00 H new ATOM 500 N LEU A 35 -9.212 -5.254 0.504 1.00 0.00 N ATOM 501 CA LEU A 35 -8.938 -4.381 -0.632 1.00 0.00 C ATOM 502 C LEU A 35 -9.911 -4.652 -1.774 1.00 0.00 C ATOM 503 O LEU A 35 -9.558 -4.532 -2.946 1.00 0.00 O ATOM 504 CB LEU A 35 -7.500 -4.575 -1.114 1.00 0.00 C ATOM 505 CG LEU A 35 -6.419 -4.545 -0.033 1.00 0.00 C ATOM 506 CD1 LEU A 35 -5.155 -5.233 -0.523 1.00 0.00 C ATOM 507 CD2 LEU A 35 -6.121 -3.112 0.384 1.00 0.00 C ATOM 0 H LEU A 35 -8.686 -6.128 0.501 1.00 0.00 H new ATOM 0 HA LEU A 35 -9.069 -3.349 -0.306 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -7.438 -5.531 -1.634 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -7.276 -3.799 -1.845 1.00 0.00 H new ATOM 0 HG LEU A 35 -6.788 -5.086 0.838 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -4.397 -5.202 0.260 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -5.378 -6.271 -0.771 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -4.782 -4.720 -1.410 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -5.349 -3.110 1.154 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -5.773 -2.547 -0.480 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -7.027 -2.652 0.777 1.00 0.00 H new ATOM 519 N GLY A 36 -11.141 -5.018 -1.424 1.00 0.00 N ATOM 520 CA GLY A 36 -12.147 -5.299 -2.431 1.00 0.00 C ATOM 521 C GLY A 36 -12.405 -4.113 -3.340 1.00 0.00 C ATOM 522 O GLY A 36 -12.081 -4.150 -4.527 1.00 0.00 O ATOM 0 H GLY A 36 -11.458 -5.125 -0.460 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -11.827 -6.150 -3.032 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -13.077 -5.586 -1.941 1.00 0.00 H new ATOM 526 N ARG A 37 -12.990 -3.058 -2.782 1.00 0.00 N ATOM 527 CA ARG A 37 -13.294 -1.857 -3.551 1.00 0.00 C ATOM 528 C ARG A 37 -12.036 -1.304 -4.215 1.00 0.00 C ATOM 529 O ARG A 37 -12.054 -0.929 -5.388 1.00 0.00 O ATOM 530 CB ARG A 37 -13.917 -0.792 -2.647 1.00 0.00 C ATOM 531 CG ARG A 37 -15.416 -0.956 -2.456 1.00 0.00 C ATOM 532 CD ARG A 37 -15.908 -0.196 -1.234 1.00 0.00 C ATOM 533 NE ARG A 37 -15.665 1.239 -1.348 1.00 0.00 N ATOM 534 CZ ARG A 37 -16.302 2.152 -0.623 1.00 0.00 C ATOM 535 NH1 ARG A 37 -17.215 1.781 0.264 1.00 0.00 N ATOM 536 NH2 ARG A 37 -16.025 3.440 -0.784 1.00 0.00 N ATOM 0 H ARG A 37 -13.263 -3.011 -1.800 1.00 0.00 H new ATOM 0 HA ARG A 37 -14.007 -2.125 -4.330 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -13.430 -0.824 -1.673 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -13.719 0.193 -3.070 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -15.938 -0.598 -3.343 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -15.657 -2.014 -2.349 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -16.975 -0.374 -1.102 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -15.409 -0.579 -0.344 1.00 0.00 H new ATOM 0 HE ARG A 37 -14.968 1.558 -2.021 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -17.430 0.792 0.391 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -17.702 2.484 0.819 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -15.323 3.729 -1.465 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -16.514 4.140 -0.227 1.00 0.00 H new ATOM 550 N LEU A 38 -10.946 -1.256 -3.457 1.00 0.00 N ATOM 551 CA LEU A 38 -9.679 -0.748 -3.971 1.00 0.00 C ATOM 552 C LEU A 38 -9.178 -1.605 -5.130 1.00 0.00 C ATOM 553 O LEU A 38 -9.710 -2.685 -5.391 1.00 0.00 O ATOM 554 CB LEU A 38 -8.631 -0.714 -2.857 1.00 0.00 C ATOM 555 CG LEU A 38 -8.721 0.464 -1.887 1.00 0.00 C ATOM 556 CD1 LEU A 38 -7.986 0.148 -0.594 1.00 0.00 C ATOM 557 CD2 LEU A 38 -8.159 1.726 -2.527 1.00 0.00 C ATOM 0 H LEU A 38 -10.914 -1.563 -2.485 1.00 0.00 H new ATOM 0 HA LEU A 38 -9.844 0.265 -4.337 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -8.709 -1.638 -2.284 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -7.642 -0.706 -3.316 1.00 0.00 H new ATOM 0 HG LEU A 38 -9.771 0.636 -1.651 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -8.061 0.998 0.084 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -8.433 -0.730 -0.127 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.937 -0.051 -0.811 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -8.231 2.554 -1.822 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -7.114 1.565 -2.792 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -8.729 1.963 -3.425 1.00 0.00 H new ATOM 569 N SER A 39 -8.152 -1.118 -5.819 1.00 0.00 N ATOM 570 CA SER A 39 -7.581 -1.839 -6.951 1.00 0.00 C ATOM 571 C SER A 39 -6.199 -2.386 -6.605 1.00 0.00 C ATOM 572 O SER A 39 -5.242 -1.640 -6.394 1.00 0.00 O ATOM 573 CB SER A 39 -7.487 -0.922 -8.172 1.00 0.00 C ATOM 574 OG SER A 39 -8.759 -0.735 -8.768 1.00 0.00 O ATOM 0 H SER A 39 -7.699 -0.228 -5.614 1.00 0.00 H new ATOM 0 HA SER A 39 -8.237 -2.677 -7.184 1.00 0.00 H new ATOM 0 HB2 SER A 39 -7.075 0.043 -7.875 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.800 -1.351 -8.901 1.00 0.00 H new ATOM 0 HG SER A 39 -8.673 -0.144 -9.545 1.00 0.00 H new ATOM 580 N PRO A 40 -6.091 -3.722 -6.544 1.00 0.00 N ATOM 581 CA PRO A 40 -4.832 -4.400 -6.224 1.00 0.00 C ATOM 582 C PRO A 40 -3.803 -4.270 -7.342 1.00 0.00 C ATOM 583 O PRO A 40 -2.598 -4.226 -7.090 1.00 0.00 O ATOM 584 CB PRO A 40 -5.250 -5.862 -6.051 1.00 0.00 C ATOM 585 CG PRO A 40 -6.490 -6.001 -6.866 1.00 0.00 C ATOM 586 CD PRO A 40 -7.190 -4.672 -6.783 1.00 0.00 C ATOM 0 HA PRO A 40 -4.352 -3.972 -5.344 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -4.470 -6.540 -6.398 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -5.436 -6.099 -5.004 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -6.252 -6.253 -7.899 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -7.123 -6.800 -6.481 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -7.727 -4.442 -7.704 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -7.921 -4.653 -5.975 1.00 0.00 H new ATOM 594 N LYS A 41 -4.284 -4.208 -8.579 1.00 0.00 N ATOM 595 CA LYS A 41 -3.407 -4.081 -9.737 1.00 0.00 C ATOM 596 C LYS A 41 -2.548 -2.824 -9.633 1.00 0.00 C ATOM 597 O LYS A 41 -1.358 -2.845 -9.950 1.00 0.00 O ATOM 598 CB LYS A 41 -4.232 -4.042 -11.025 1.00 0.00 C ATOM 599 CG LYS A 41 -5.046 -5.302 -11.264 1.00 0.00 C ATOM 600 CD LYS A 41 -6.227 -5.037 -12.183 1.00 0.00 C ATOM 601 CE LYS A 41 -7.393 -5.964 -11.875 1.00 0.00 C ATOM 602 NZ LYS A 41 -7.306 -7.238 -12.642 1.00 0.00 N ATOM 0 H LYS A 41 -5.278 -4.244 -8.806 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.749 -4.949 -9.760 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -4.905 -3.186 -10.989 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -3.562 -3.886 -11.871 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -4.409 -6.070 -11.701 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -5.405 -5.690 -10.311 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -6.547 -4.001 -12.076 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -5.919 -5.170 -13.220 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -7.411 -6.183 -10.807 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -8.330 -5.460 -12.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -8.118 -7.842 -12.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -7.315 -7.031 -13.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -6.424 -7.731 -12.397 1.00 0.00 H new ATOM 616 N THR A 42 -3.158 -1.731 -9.185 1.00 0.00 N ATOM 617 CA THR A 42 -2.449 -0.466 -9.039 1.00 0.00 C ATOM 618 C THR A 42 -1.904 -0.301 -7.625 1.00 0.00 C ATOM 619 O THR A 42 -0.928 0.415 -7.406 1.00 0.00 O ATOM 620 CB THR A 42 -3.361 0.731 -9.368 1.00 0.00 C ATOM 621 OG1 THR A 42 -4.647 0.546 -8.766 1.00 0.00 O ATOM 622 CG2 THR A 42 -3.519 0.894 -10.872 1.00 0.00 C ATOM 0 H THR A 42 -4.142 -1.697 -8.917 1.00 0.00 H new ATOM 0 HA THR A 42 -1.619 -0.486 -9.745 1.00 0.00 H new ATOM 0 HB THR A 42 -2.898 1.633 -8.968 1.00 0.00 H new ATOM 0 HG1 THR A 42 -5.221 1.312 -8.978 1.00 0.00 H new ATOM 0 HG21 THR A 42 -4.167 1.745 -11.080 1.00 0.00 H new ATOM 0 HG22 THR A 42 -2.542 1.063 -11.324 1.00 0.00 H new ATOM 0 HG23 THR A 42 -3.961 -0.010 -11.291 1.00 0.00 H new ATOM 630 N ASN A 43 -2.540 -0.970 -6.669 1.00 0.00 N ATOM 631 CA ASN A 43 -2.118 -0.897 -5.275 1.00 0.00 C ATOM 632 C ASN A 43 -0.974 -1.869 -5.002 1.00 0.00 C ATOM 633 O ASN A 43 -0.922 -2.505 -3.948 1.00 0.00 O ATOM 634 CB ASN A 43 -3.295 -1.204 -4.347 1.00 0.00 C ATOM 635 CG ASN A 43 -4.251 -0.033 -4.220 1.00 0.00 C ATOM 636 OD1 ASN A 43 -5.369 -0.254 -3.537 1.00 0.00 O flip ATOM 637 ND2 ASN A 43 -3.987 1.056 -4.728 1.00 0.00 N flip ATOM 0 H ASN A 43 -3.349 -1.569 -6.834 1.00 0.00 H new ATOM 0 HA ASN A 43 -1.766 0.116 -5.081 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.836 -2.072 -4.725 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.916 -1.469 -3.360 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -3.116 1.180 -5.244 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -4.639 1.835 -4.633 1.00 0.00 H new ATOM 644 N THR A 44 -0.057 -1.980 -5.958 1.00 0.00 N ATOM 645 CA THR A 44 1.085 -2.874 -5.822 1.00 0.00 C ATOM 646 C THR A 44 2.357 -2.096 -5.504 1.00 0.00 C ATOM 647 O THR A 44 2.740 -1.185 -6.238 1.00 0.00 O ATOM 648 CB THR A 44 1.309 -3.699 -7.103 1.00 0.00 C ATOM 649 OG1 THR A 44 0.142 -4.476 -7.394 1.00 0.00 O ATOM 650 CG2 THR A 44 2.512 -4.618 -6.951 1.00 0.00 C ATOM 0 H THR A 44 -0.084 -1.461 -6.836 1.00 0.00 H new ATOM 0 HA THR A 44 0.860 -3.551 -4.998 1.00 0.00 H new ATOM 0 HB THR A 44 1.501 -3.009 -7.925 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.660 -3.955 -7.179 1.00 0.00 H new ATOM 0 HG21 THR A 44 2.651 -5.191 -7.868 1.00 0.00 H new ATOM 0 HG22 THR A 44 3.403 -4.021 -6.757 1.00 0.00 H new ATOM 0 HG23 THR A 44 2.345 -5.301 -6.118 1.00 0.00 H new ATOM 658 N CYS A 45 3.009 -2.461 -4.405 1.00 0.00 N ATOM 659 CA CYS A 45 4.239 -1.797 -3.989 1.00 0.00 C ATOM 660 C CYS A 45 5.372 -2.088 -4.970 1.00 0.00 C ATOM 661 O CYS A 45 5.842 -3.221 -5.072 1.00 0.00 O ATOM 662 CB CYS A 45 4.638 -2.251 -2.584 1.00 0.00 C ATOM 663 SG CYS A 45 6.304 -1.719 -2.075 1.00 0.00 S ATOM 0 H CYS A 45 2.706 -3.213 -3.786 1.00 0.00 H new ATOM 0 HA CYS A 45 4.057 -0.722 -3.978 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.911 -1.865 -1.869 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.585 -3.339 -2.537 1.00 0.00 H new ATOM 0 HG CYS A 45 6.860 -2.655 -1.364 1.00 0.00 H new ATOM 668 N ARG A 46 5.805 -1.057 -5.687 1.00 0.00 N ATOM 669 CA ARG A 46 6.882 -1.201 -6.660 1.00 0.00 C ATOM 670 C ARG A 46 8.143 -1.747 -5.997 1.00 0.00 C ATOM 671 O ARG A 46 9.029 -2.276 -6.667 1.00 0.00 O ATOM 672 CB ARG A 46 7.182 0.145 -7.323 1.00 0.00 C ATOM 673 CG ARG A 46 5.947 0.847 -7.863 1.00 0.00 C ATOM 674 CD ARG A 46 6.306 1.843 -8.954 1.00 0.00 C ATOM 675 NE ARG A 46 6.519 1.191 -10.243 1.00 0.00 N ATOM 676 CZ ARG A 46 5.559 0.571 -10.921 1.00 0.00 C ATOM 677 NH1 ARG A 46 4.326 0.521 -10.435 1.00 0.00 N ATOM 678 NH2 ARG A 46 5.831 0.001 -12.088 1.00 0.00 N ATOM 0 H ARG A 46 5.427 -0.113 -5.613 1.00 0.00 H new ATOM 0 HA ARG A 46 6.558 -1.909 -7.423 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.672 0.796 -6.599 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.887 -0.011 -8.140 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.250 0.108 -8.258 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.436 1.364 -7.051 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.509 2.580 -9.048 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.208 2.384 -8.668 1.00 0.00 H new ATOM 0 HE ARG A 46 7.456 1.213 -10.645 1.00 0.00 H new ATOM 0 HH11 ARG A 46 4.113 0.959 -9.539 1.00 0.00 H new ATOM 0 HH12 ARG A 46 3.591 0.044 -10.957 1.00 0.00 H new ATOM 0 HH21 ARG A 46 6.778 0.038 -12.466 1.00 0.00 H new ATOM 0 HH22 ARG A 46 5.093 -0.475 -12.608 1.00 0.00 H new ATOM 692 N GLY A 47 8.217 -1.613 -4.676 1.00 0.00 N ATOM 693 CA GLY A 47 9.374 -2.096 -3.945 1.00 0.00 C ATOM 694 C GLY A 47 9.417 -3.609 -3.863 1.00 0.00 C ATOM 695 O GLY A 47 10.318 -4.243 -4.414 1.00 0.00 O ATOM 0 H GLY A 47 7.496 -1.179 -4.099 1.00 0.00 H new ATOM 0 HA2 GLY A 47 10.282 -1.735 -4.428 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.363 -1.681 -2.937 1.00 0.00 H new ATOM 699 N CYS A 48 8.442 -4.190 -3.172 1.00 0.00 N ATOM 700 CA CYS A 48 8.372 -5.638 -3.017 1.00 0.00 C ATOM 701 C CYS A 48 7.237 -6.221 -3.855 1.00 0.00 C ATOM 702 O CYS A 48 6.764 -7.326 -3.594 1.00 0.00 O ATOM 703 CB CYS A 48 8.175 -6.006 -1.545 1.00 0.00 C ATOM 704 SG CYS A 48 6.799 -5.125 -0.737 1.00 0.00 S ATOM 0 H CYS A 48 7.689 -3.680 -2.710 1.00 0.00 H new ATOM 0 HA CYS A 48 9.313 -6.061 -3.367 1.00 0.00 H new ATOM 0 HB2 CYS A 48 7.999 -7.079 -1.470 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.096 -5.795 -1.002 1.00 0.00 H new ATOM 0 HG CYS A 48 6.051 -5.978 -0.101 1.00 0.00 H new ATOM 709 N ASN A 49 6.806 -5.468 -4.862 1.00 0.00 N ATOM 710 CA ASN A 49 5.727 -5.910 -5.738 1.00 0.00 C ATOM 711 C ASN A 49 4.656 -6.657 -4.949 1.00 0.00 C ATOM 712 O ASN A 49 4.121 -7.666 -5.409 1.00 0.00 O ATOM 713 CB ASN A 49 6.277 -6.807 -6.848 1.00 0.00 C ATOM 714 CG ASN A 49 7.305 -6.097 -7.709 1.00 0.00 C ATOM 715 OD1 ASN A 49 6.957 -5.409 -8.669 1.00 0.00 O ATOM 716 ND2 ASN A 49 8.577 -6.263 -7.369 1.00 0.00 N ATOM 0 H ASN A 49 7.187 -4.550 -5.091 1.00 0.00 H new ATOM 0 HA ASN A 49 5.273 -5.026 -6.186 1.00 0.00 H new ATOM 0 HB2 ASN A 49 6.729 -7.694 -6.404 1.00 0.00 H new ATOM 0 HB3 ASN A 49 5.455 -7.149 -7.476 1.00 0.00 H new ATOM 0 HD21 ASN A 49 9.313 -5.811 -7.912 1.00 0.00 H new ATOM 0 HD22 ASN A 49 8.819 -6.842 -6.565 1.00 0.00 H new ATOM 723 N HIS A 50 4.349 -6.155 -3.757 1.00 0.00 N ATOM 724 CA HIS A 50 3.341 -6.775 -2.903 1.00 0.00 C ATOM 725 C HIS A 50 2.008 -6.042 -3.017 1.00 0.00 C ATOM 726 O HIS A 50 1.862 -5.117 -3.817 1.00 0.00 O ATOM 727 CB HIS A 50 3.810 -6.781 -1.448 1.00 0.00 C ATOM 728 CG HIS A 50 4.662 -7.963 -1.098 1.00 0.00 C ATOM 729 ND1 HIS A 50 5.664 -8.097 -0.198 1.00 0.00 N flip ATOM 730 CD2 HIS A 50 4.529 -9.193 -1.707 1.00 0.00 C flip ATOM 731 CE1 HIS A 50 6.112 -9.392 -0.277 1.00 0.00 C flip ATOM 732 NE2 HIS A 50 5.411 -10.033 -1.195 1.00 0.00 N flip ATOM 0 H HIS A 50 4.783 -5.321 -3.361 1.00 0.00 H new ATOM 0 HA HIS A 50 3.200 -7.803 -3.236 1.00 0.00 H new ATOM 0 HB2 HIS A 50 4.372 -5.868 -1.252 1.00 0.00 H new ATOM 0 HB3 HIS A 50 2.938 -6.765 -0.794 1.00 0.00 H new ATOM 0 HD2 HIS A 50 3.815 -9.432 -2.481 1.00 0.00 H new ATOM 0 HE1 HIS A 50 6.908 -9.818 0.315 1.00 0.00 H new ATOM 0 HE2 HIS A 50 5.530 -11.010 -1.463 1.00 0.00 H new ATOM 740 N LEU A 51 1.037 -6.462 -2.213 1.00 0.00 N ATOM 741 CA LEU A 51 -0.285 -5.846 -2.224 1.00 0.00 C ATOM 742 C LEU A 51 -0.558 -5.118 -0.912 1.00 0.00 C ATOM 743 O LEU A 51 -0.633 -5.736 0.150 1.00 0.00 O ATOM 744 CB LEU A 51 -1.361 -6.907 -2.465 1.00 0.00 C ATOM 745 CG LEU A 51 -2.803 -6.473 -2.196 1.00 0.00 C ATOM 746 CD1 LEU A 51 -3.195 -5.326 -3.115 1.00 0.00 C ATOM 747 CD2 LEU A 51 -3.754 -7.648 -2.372 1.00 0.00 C ATOM 0 H LEU A 51 1.141 -7.226 -1.546 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.313 -5.118 -3.034 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -1.290 -7.239 -3.501 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.139 -7.770 -1.837 1.00 0.00 H new ATOM 0 HG LEU A 51 -2.872 -6.126 -1.165 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.224 -5.030 -2.910 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.532 -4.478 -2.942 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -3.110 -5.646 -4.153 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.776 -7.322 -2.177 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.682 -8.025 -3.392 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -3.486 -8.440 -1.673 1.00 0.00 H new ATOM 759 N VAL A 52 -0.706 -3.799 -0.993 1.00 0.00 N ATOM 760 CA VAL A 52 -0.974 -2.986 0.188 1.00 0.00 C ATOM 761 C VAL A 52 -2.028 -1.925 -0.104 1.00 0.00 C ATOM 762 O VAL A 52 -2.321 -1.626 -1.262 1.00 0.00 O ATOM 763 CB VAL A 52 0.306 -2.297 0.696 1.00 0.00 C ATOM 764 CG1 VAL A 52 1.139 -3.262 1.527 1.00 0.00 C ATOM 765 CG2 VAL A 52 1.115 -1.749 -0.470 1.00 0.00 C ATOM 0 H VAL A 52 -0.645 -3.271 -1.864 1.00 0.00 H new ATOM 0 HA VAL A 52 -1.346 -3.660 0.960 1.00 0.00 H new ATOM 0 HB VAL A 52 0.019 -1.461 1.334 1.00 0.00 H new ATOM 0 HG11 VAL A 52 2.039 -2.757 1.877 1.00 0.00 H new ATOM 0 HG12 VAL A 52 0.557 -3.601 2.384 1.00 0.00 H new ATOM 0 HG13 VAL A 52 1.419 -4.120 0.916 1.00 0.00 H new ATOM 0 HG21 VAL A 52 2.016 -1.266 -0.092 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.393 -2.566 -1.136 1.00 0.00 H new ATOM 0 HG23 VAL A 52 0.516 -1.022 -1.019 1.00 0.00 H new ATOM 775 N CYS A 53 -2.597 -1.357 0.955 1.00 0.00 N ATOM 776 CA CYS A 53 -3.619 -0.327 0.814 1.00 0.00 C ATOM 777 C CYS A 53 -2.988 1.060 0.737 1.00 0.00 C ATOM 778 O CYS A 53 -1.769 1.204 0.828 1.00 0.00 O ATOM 779 CB CYS A 53 -4.600 -0.389 1.987 1.00 0.00 C ATOM 780 SG CYS A 53 -3.851 -0.005 3.603 1.00 0.00 S ATOM 0 H CYS A 53 -2.367 -1.593 1.920 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.160 -0.512 -0.114 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.416 0.309 1.802 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.037 -1.387 2.029 1.00 0.00 H new ATOM 0 HG CYS A 53 -4.758 -0.081 4.531 1.00 0.00 H new ATOM 785 N ARG A 54 -3.827 2.077 0.569 1.00 0.00 N ATOM 786 CA ARG A 54 -3.351 3.452 0.479 1.00 0.00 C ATOM 787 C ARG A 54 -3.046 4.014 1.865 1.00 0.00 C ATOM 788 O ARG A 54 -2.877 5.222 2.032 1.00 0.00 O ATOM 789 CB ARG A 54 -4.391 4.329 -0.221 1.00 0.00 C ATOM 790 CG ARG A 54 -4.863 3.768 -1.553 1.00 0.00 C ATOM 791 CD ARG A 54 -5.193 4.878 -2.539 1.00 0.00 C ATOM 792 NE ARG A 54 -6.522 5.438 -2.309 1.00 0.00 N ATOM 793 CZ ARG A 54 -7.207 6.106 -3.230 1.00 0.00 C ATOM 794 NH1 ARG A 54 -6.692 6.296 -4.436 1.00 0.00 N ATOM 795 NH2 ARG A 54 -8.412 6.585 -2.945 1.00 0.00 N ATOM 0 H ARG A 54 -4.839 1.975 0.493 1.00 0.00 H new ATOM 0 HA ARG A 54 -2.431 3.454 -0.105 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -5.251 4.453 0.437 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -3.968 5.320 -0.383 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -4.090 3.125 -1.973 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -5.744 3.146 -1.395 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -4.447 5.669 -2.457 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -5.135 4.489 -3.556 1.00 0.00 H new ATOM 0 HE ARG A 54 -6.947 5.309 -1.391 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -5.767 5.929 -4.659 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -7.221 6.809 -5.141 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -8.812 6.440 -2.018 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -8.937 7.098 -3.653 1.00 0.00 H new ATOM 809 N ASP A 55 -2.979 3.130 2.854 1.00 0.00 N ATOM 810 CA ASP A 55 -2.694 3.537 4.225 1.00 0.00 C ATOM 811 C ASP A 55 -1.371 2.947 4.703 1.00 0.00 C ATOM 812 O ASP A 55 -0.725 3.490 5.600 1.00 0.00 O ATOM 813 CB ASP A 55 -3.827 3.101 5.155 1.00 0.00 C ATOM 814 CG ASP A 55 -3.670 3.655 6.557 1.00 0.00 C ATOM 815 OD1 ASP A 55 -4.178 4.766 6.816 1.00 0.00 O ATOM 816 OD2 ASP A 55 -3.040 2.977 7.396 1.00 0.00 O ATOM 0 H ASP A 55 -3.118 2.127 2.732 1.00 0.00 H new ATOM 0 HA ASP A 55 -2.615 4.624 4.246 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -4.780 3.431 4.742 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -3.859 2.012 5.199 1.00 0.00 H new ATOM 821 N CYS A 56 -0.974 1.831 4.100 1.00 0.00 N ATOM 822 CA CYS A 56 0.271 1.166 4.464 1.00 0.00 C ATOM 823 C CYS A 56 1.371 1.480 3.455 1.00 0.00 C ATOM 824 O CYS A 56 2.355 0.747 3.345 1.00 0.00 O ATOM 825 CB CYS A 56 0.058 -0.347 4.549 1.00 0.00 C ATOM 826 SG CYS A 56 -1.028 -0.870 5.916 1.00 0.00 S ATOM 0 H CYS A 56 -1.497 1.368 3.357 1.00 0.00 H new ATOM 0 HA CYS A 56 0.581 1.539 5.440 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -0.366 -0.697 3.608 1.00 0.00 H new ATOM 0 HB3 CYS A 56 1.027 -0.834 4.662 1.00 0.00 H new ATOM 0 HG CYS A 56 -2.271 -0.737 5.558 1.00 0.00 H new ATOM 831 N ARG A 57 1.198 2.574 2.721 1.00 0.00 N ATOM 832 CA ARG A 57 2.176 2.985 1.720 1.00 0.00 C ATOM 833 C ARG A 57 2.586 4.440 1.926 1.00 0.00 C ATOM 834 O ARG A 57 1.949 5.173 2.683 1.00 0.00 O ATOM 835 CB ARG A 57 1.605 2.799 0.313 1.00 0.00 C ATOM 836 CG ARG A 57 0.140 3.183 0.194 1.00 0.00 C ATOM 837 CD ARG A 57 -0.023 4.646 -0.187 1.00 0.00 C ATOM 838 NE ARG A 57 0.492 4.924 -1.525 1.00 0.00 N ATOM 839 CZ ARG A 57 0.113 5.966 -2.257 1.00 0.00 C ATOM 840 NH1 ARG A 57 -0.780 6.823 -1.783 1.00 0.00 N ATOM 841 NH2 ARG A 57 0.628 6.151 -3.466 1.00 0.00 N ATOM 0 H ARG A 57 0.390 3.192 2.800 1.00 0.00 H new ATOM 0 HA ARG A 57 3.060 2.357 1.832 1.00 0.00 H new ATOM 0 HB2 ARG A 57 2.187 3.398 -0.388 1.00 0.00 H new ATOM 0 HB3 ARG A 57 1.724 1.757 0.017 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -0.342 2.555 -0.555 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -0.365 2.994 1.141 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -1.078 4.917 -0.141 1.00 0.00 H new ATOM 0 HD3 ARG A 57 0.498 5.270 0.539 1.00 0.00 H new ATOM 0 HE ARG A 57 1.181 4.283 -1.919 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -1.178 6.683 -0.854 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -1.069 7.622 -2.347 1.00 0.00 H new ATOM 0 HH21 ARG A 57 1.315 5.493 -3.834 1.00 0.00 H new ATOM 0 HH22 ARG A 57 0.337 6.951 -4.027 1.00 0.00 H new ATOM 855 N ILE A 58 3.653 4.850 1.249 1.00 0.00 N ATOM 856 CA ILE A 58 4.147 6.217 1.357 1.00 0.00 C ATOM 857 C ILE A 58 4.340 6.843 -0.020 1.00 0.00 C ATOM 858 O ILE A 58 4.905 6.222 -0.920 1.00 0.00 O ATOM 859 CB ILE A 58 5.480 6.274 2.127 1.00 0.00 C ATOM 860 CG1 ILE A 58 5.282 5.802 3.568 1.00 0.00 C ATOM 861 CG2 ILE A 58 6.047 7.686 2.099 1.00 0.00 C ATOM 862 CD1 ILE A 58 5.368 4.300 3.729 1.00 0.00 C ATOM 0 H ILE A 58 4.192 4.255 0.620 1.00 0.00 H new ATOM 0 HA ILE A 58 3.395 6.782 1.907 1.00 0.00 H new ATOM 0 HB ILE A 58 6.193 5.607 1.641 1.00 0.00 H new ATOM 0 HG12 ILE A 58 6.034 6.271 4.202 1.00 0.00 H new ATOM 0 HG13 ILE A 58 4.309 6.142 3.923 1.00 0.00 H new ATOM 0 HG21 ILE A 58 6.989 7.711 2.647 1.00 0.00 H new ATOM 0 HG22 ILE A 58 6.220 7.988 1.066 1.00 0.00 H new ATOM 0 HG23 ILE A 58 5.339 8.372 2.564 1.00 0.00 H new ATOM 0 HD11 ILE A 58 5.218 4.037 4.776 1.00 0.00 H new ATOM 0 HD12 ILE A 58 4.598 3.824 3.122 1.00 0.00 H new ATOM 0 HD13 ILE A 58 6.350 3.955 3.405 1.00 0.00 H new ATOM 874 N GLN A 59 3.869 8.076 -0.175 1.00 0.00 N ATOM 875 CA GLN A 59 3.992 8.786 -1.443 1.00 0.00 C ATOM 876 C GLN A 59 5.426 9.250 -1.670 1.00 0.00 C ATOM 877 O GLN A 59 6.028 9.884 -0.803 1.00 0.00 O ATOM 878 CB GLN A 59 3.044 9.986 -1.473 1.00 0.00 C ATOM 879 CG GLN A 59 1.617 9.625 -1.853 1.00 0.00 C ATOM 880 CD GLN A 59 1.376 9.691 -3.348 1.00 0.00 C ATOM 881 OE1 GLN A 59 1.719 8.619 -4.051 1.00 0.00 O flip ATOM 882 NE2 GLN A 59 0.887 10.696 -3.865 1.00 0.00 N flip ATOM 0 H GLN A 59 3.399 8.604 0.561 1.00 0.00 H new ATOM 0 HA GLN A 59 3.722 8.098 -2.244 1.00 0.00 H new ATOM 0 HB2 GLN A 59 3.041 10.460 -0.492 1.00 0.00 H new ATOM 0 HB3 GLN A 59 3.425 10.722 -2.182 1.00 0.00 H new ATOM 0 HG2 GLN A 59 1.394 8.619 -1.497 1.00 0.00 H new ATOM 0 HG3 GLN A 59 0.928 10.302 -1.348 1.00 0.00 H new ATOM 0 HE21 GLN A 59 0.638 11.498 -3.286 1.00 0.00 H new ATOM 0 HE22 GLN A 59 0.731 10.727 -4.873 1.00 0.00 H new ATOM 891 N GLU A 60 5.968 8.931 -2.841 1.00 0.00 N ATOM 892 CA GLU A 60 7.333 9.315 -3.181 1.00 0.00 C ATOM 893 C GLU A 60 7.369 10.098 -4.490 1.00 0.00 C ATOM 894 O GLU A 60 6.337 10.307 -5.129 1.00 0.00 O ATOM 895 CB GLU A 60 8.223 8.075 -3.291 1.00 0.00 C ATOM 896 CG GLU A 60 8.124 7.146 -2.094 1.00 0.00 C ATOM 897 CD GLU A 60 9.414 6.394 -1.830 1.00 0.00 C ATOM 898 OE1 GLU A 60 9.753 5.498 -2.630 1.00 0.00 O ATOM 899 OE2 GLU A 60 10.085 6.703 -0.822 1.00 0.00 O ATOM 0 H GLU A 60 5.483 8.408 -3.570 1.00 0.00 H new ATOM 0 HA GLU A 60 7.711 9.956 -2.385 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.953 7.523 -4.191 1.00 0.00 H new ATOM 0 HB3 GLU A 60 9.259 8.391 -3.410 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.859 7.726 -1.210 1.00 0.00 H new ATOM 0 HG3 GLU A 60 7.318 6.431 -2.260 1.00 0.00 H new ATOM 938 N THR A 64 6.074 7.558 -7.555 1.00 0.00 N ATOM 939 CA THR A 64 6.279 6.218 -7.020 1.00 0.00 C ATOM 940 C THR A 64 5.881 6.145 -5.550 1.00 0.00 C ATOM 941 O THR A 64 5.857 7.160 -4.854 1.00 0.00 O ATOM 942 CB THR A 64 7.746 5.773 -7.166 1.00 0.00 C ATOM 943 OG1 THR A 64 8.607 6.694 -6.488 1.00 0.00 O ATOM 944 CG2 THR A 64 8.142 5.686 -8.633 1.00 0.00 C ATOM 0 HA THR A 64 5.644 5.547 -7.599 1.00 0.00 H new ATOM 0 HB THR A 64 7.849 4.784 -6.719 1.00 0.00 H new ATOM 0 HG1 THR A 64 8.262 7.605 -6.596 1.00 0.00 H new ATOM 0 HG21 THR A 64 9.182 5.370 -8.711 1.00 0.00 H new ATOM 0 HG22 THR A 64 7.504 4.962 -9.140 1.00 0.00 H new ATOM 0 HG23 THR A 64 8.024 6.664 -9.100 1.00 0.00 H new ATOM 952 N TRP A 65 5.571 4.941 -5.085 1.00 0.00 N ATOM 953 CA TRP A 65 5.175 4.737 -3.696 1.00 0.00 C ATOM 954 C TRP A 65 5.567 3.343 -3.218 1.00 0.00 C ATOM 955 O TRP A 65 5.592 2.393 -4.000 1.00 0.00 O ATOM 956 CB TRP A 65 3.667 4.938 -3.540 1.00 0.00 C ATOM 957 CG TRP A 65 2.853 3.856 -4.183 1.00 0.00 C ATOM 958 CD1 TRP A 65 2.214 3.918 -5.388 1.00 0.00 C ATOM 959 CD2 TRP A 65 2.591 2.552 -3.653 1.00 0.00 C ATOM 960 NE1 TRP A 65 1.570 2.731 -5.640 1.00 0.00 N ATOM 961 CE2 TRP A 65 1.786 1.876 -4.591 1.00 0.00 C ATOM 962 CE3 TRP A 65 2.958 1.888 -2.480 1.00 0.00 C ATOM 963 CZ2 TRP A 65 1.343 0.571 -4.389 1.00 0.00 C ATOM 964 CZ3 TRP A 65 2.518 0.594 -2.280 1.00 0.00 C ATOM 965 CH2 TRP A 65 1.718 -0.054 -3.231 1.00 0.00 C ATOM 0 H TRP A 65 5.586 4.091 -5.649 1.00 0.00 H new ATOM 0 HA TRP A 65 5.698 5.471 -3.083 1.00 0.00 H new ATOM 0 HB2 TRP A 65 3.422 4.985 -2.479 1.00 0.00 H new ATOM 0 HB3 TRP A 65 3.389 5.898 -3.974 1.00 0.00 H new ATOM 0 HD1 TRP A 65 2.215 4.774 -6.046 1.00 0.00 H new ATOM 0 HE1 TRP A 65 1.020 2.520 -6.473 1.00 0.00 H new ATOM 0 HE3 TRP A 65 3.575 2.378 -1.742 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 0.726 0.070 -5.120 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 2.795 0.073 -1.376 1.00 0.00 H new ATOM 0 HH2 TRP A 65 1.391 -1.067 -3.046 1.00 0.00 H new ATOM 976 N ARG A 66 5.872 3.228 -1.929 1.00 0.00 N ATOM 977 CA ARG A 66 6.264 1.950 -1.348 1.00 0.00 C ATOM 978 C ARG A 66 5.547 1.714 -0.022 1.00 0.00 C ATOM 979 O ARG A 66 5.013 2.645 0.582 1.00 0.00 O ATOM 980 CB ARG A 66 7.778 1.904 -1.137 1.00 0.00 C ATOM 981 CG ARG A 66 8.553 1.482 -2.374 1.00 0.00 C ATOM 982 CD ARG A 66 10.054 1.606 -2.161 1.00 0.00 C ATOM 983 NE ARG A 66 10.443 2.963 -1.789 1.00 0.00 N ATOM 984 CZ ARG A 66 11.703 3.384 -1.759 1.00 0.00 C ATOM 985 NH1 ARG A 66 12.689 2.558 -2.078 1.00 0.00 N ATOM 986 NH2 ARG A 66 11.978 4.635 -1.410 1.00 0.00 N ATOM 0 H ARG A 66 5.855 4.005 -1.268 1.00 0.00 H new ATOM 0 HA ARG A 66 5.977 1.160 -2.042 1.00 0.00 H new ATOM 0 HB2 ARG A 66 8.122 2.889 -0.821 1.00 0.00 H new ATOM 0 HB3 ARG A 66 8.002 1.213 -0.325 1.00 0.00 H new ATOM 0 HG2 ARG A 66 8.304 0.451 -2.626 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.252 2.099 -3.221 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.368 0.912 -1.381 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.575 1.317 -3.074 1.00 0.00 H new ATOM 0 HE ARG A 66 9.708 3.624 -1.538 1.00 0.00 H new ATOM 0 HH11 ARG A 66 12.482 1.596 -2.347 1.00 0.00 H new ATOM 0 HH12 ARG A 66 13.655 2.884 -2.054 1.00 0.00 H new ATOM 0 HH21 ARG A 66 11.222 5.274 -1.165 1.00 0.00 H new ATOM 0 HH22 ARG A 66 12.946 4.957 -1.387 1.00 0.00 H new ATOM 1000 N CYS A 67 5.539 0.463 0.426 1.00 0.00 N ATOM 1001 CA CYS A 67 4.888 0.103 1.680 1.00 0.00 C ATOM 1002 C CYS A 67 5.686 0.617 2.875 1.00 0.00 C ATOM 1003 O CYS A 67 6.899 0.810 2.789 1.00 0.00 O ATOM 1004 CB CYS A 67 4.726 -1.415 1.777 1.00 0.00 C ATOM 1005 SG CYS A 67 6.300 -2.330 1.821 1.00 0.00 S ATOM 0 H CYS A 67 5.976 -0.319 -0.061 1.00 0.00 H new ATOM 0 HA CYS A 67 3.903 0.569 1.696 1.00 0.00 H new ATOM 0 HB2 CYS A 67 4.155 -1.652 2.675 1.00 0.00 H new ATOM 0 HB3 CYS A 67 4.140 -1.762 0.926 1.00 0.00 H new ATOM 0 HG CYS A 67 6.309 -3.224 0.877 1.00 0.00 H new ATOM 1010 N LYS A 68 4.996 0.838 3.989 1.00 0.00 N ATOM 1011 CA LYS A 68 5.638 1.329 5.202 1.00 0.00 C ATOM 1012 C LYS A 68 6.949 0.592 5.460 1.00 0.00 C ATOM 1013 O LYS A 68 7.972 1.209 5.755 1.00 0.00 O ATOM 1014 CB LYS A 68 4.703 1.162 6.402 1.00 0.00 C ATOM 1015 CG LYS A 68 3.357 1.842 6.222 1.00 0.00 C ATOM 1016 CD LYS A 68 2.621 1.981 7.545 1.00 0.00 C ATOM 1017 CE LYS A 68 1.756 3.231 7.573 1.00 0.00 C ATOM 1018 NZ LYS A 68 1.478 3.682 8.965 1.00 0.00 N ATOM 0 H LYS A 68 3.991 0.685 4.076 1.00 0.00 H new ATOM 0 HA LYS A 68 5.857 2.388 5.064 1.00 0.00 H new ATOM 0 HB2 LYS A 68 4.543 0.099 6.582 1.00 0.00 H new ATOM 0 HB3 LYS A 68 5.189 1.566 7.290 1.00 0.00 H new ATOM 0 HG2 LYS A 68 3.503 2.828 5.780 1.00 0.00 H new ATOM 0 HG3 LYS A 68 2.748 1.267 5.524 1.00 0.00 H new ATOM 0 HD2 LYS A 68 1.998 1.102 7.710 1.00 0.00 H new ATOM 0 HD3 LYS A 68 3.342 2.018 8.362 1.00 0.00 H new ATOM 0 HE2 LYS A 68 2.255 4.030 7.025 1.00 0.00 H new ATOM 0 HE3 LYS A 68 0.815 3.033 7.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 0.886 4.536 8.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 0.979 2.929 9.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 2.375 3.896 9.446 1.00 0.00 H new ATOM 1032 N VAL A 69 6.911 -0.732 5.345 1.00 0.00 N ATOM 1033 CA VAL A 69 8.096 -1.553 5.564 1.00 0.00 C ATOM 1034 C VAL A 69 9.204 -1.191 4.580 1.00 0.00 C ATOM 1035 O VAL A 69 10.389 -1.291 4.898 1.00 0.00 O ATOM 1036 CB VAL A 69 7.773 -3.052 5.428 1.00 0.00 C ATOM 1037 CG1 VAL A 69 8.993 -3.894 5.768 1.00 0.00 C ATOM 1038 CG2 VAL A 69 6.594 -3.425 6.313 1.00 0.00 C ATOM 0 H VAL A 69 6.072 -1.259 5.101 1.00 0.00 H new ATOM 0 HA VAL A 69 8.437 -1.354 6.580 1.00 0.00 H new ATOM 0 HB VAL A 69 7.499 -3.254 4.393 1.00 0.00 H new ATOM 0 HG11 VAL A 69 8.746 -4.951 5.666 1.00 0.00 H new ATOM 0 HG12 VAL A 69 9.808 -3.645 5.088 1.00 0.00 H new ATOM 0 HG13 VAL A 69 9.301 -3.691 6.794 1.00 0.00 H new ATOM 0 HG21 VAL A 69 6.379 -4.488 6.204 1.00 0.00 H new ATOM 0 HG22 VAL A 69 6.837 -3.208 7.353 1.00 0.00 H new ATOM 0 HG23 VAL A 69 5.719 -2.846 6.017 1.00 0.00 H new ATOM 1048 N CYS A 70 8.810 -0.770 3.383 1.00 0.00 N ATOM 1049 CA CYS A 70 9.768 -0.393 2.351 1.00 0.00 C ATOM 1050 C CYS A 70 10.184 1.068 2.502 1.00 0.00 C ATOM 1051 O CYS A 70 11.340 1.367 2.801 1.00 0.00 O ATOM 1052 CB CYS A 70 9.170 -0.623 0.962 1.00 0.00 C ATOM 1053 SG CYS A 70 9.389 -2.318 0.329 1.00 0.00 S ATOM 0 H CYS A 70 7.833 -0.681 3.104 1.00 0.00 H new ATOM 0 HA CYS A 70 10.653 -1.018 2.466 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.105 -0.393 0.994 1.00 0.00 H new ATOM 0 HB3 CYS A 70 9.626 0.077 0.262 1.00 0.00 H new ATOM 0 HG CYS A 70 8.349 -3.034 0.637 1.00 0.00 H new ATOM 1058 N SER A 71 9.232 1.972 2.294 1.00 0.00 N ATOM 1059 CA SER A 71 9.500 3.402 2.403 1.00 0.00 C ATOM 1060 C SER A 71 9.923 3.768 3.823 1.00 0.00 C ATOM 1061 O SER A 71 10.792 4.616 4.024 1.00 0.00 O ATOM 1062 CB SER A 71 8.261 4.206 2.005 1.00 0.00 C ATOM 1063 OG SER A 71 8.301 4.559 0.633 1.00 0.00 O ATOM 0 H SER A 71 8.269 1.740 2.049 1.00 0.00 H new ATOM 0 HA SER A 71 10.317 3.647 1.724 1.00 0.00 H new ATOM 0 HB2 SER A 71 7.364 3.621 2.207 1.00 0.00 H new ATOM 0 HB3 SER A 71 8.198 5.108 2.614 1.00 0.00 H new ATOM 0 HG SER A 71 9.068 5.146 0.469 1.00 0.00 H new