USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=17 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 171:sc= 1 USER MOD Set 1.2: A 48 CYS SG : rot -37:sc= -0.735 USER MOD Set 1.3: A 50 HIS :FLIP no HE2:sc= -0.252 F(o=-1.5,f=0.33) USER MOD Set 1.4: A 67 CYS SG : rot -125:sc= 0.196 USER MOD Set 1.5: A 70 CYS SG : rot 91:sc= 0.12 USER MOD Set 2.1: A 39 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 42 THR OG1 : rot 180:sc= 0.00483 USER MOD Set 3.1: A 28 CYS SG : rot -141:sc= -0.59 USER MOD Set 3.2: A 31 CYS SG : rot -76:sc= -4.09 USER MOD Set 3.3: A 53 CYS SG : rot -123:sc= 0.156 USER MOD Set 3.4: A 56 CYS SG : rot 80:sc= -0.615 USER MOD Set 4.1: A 27 THR OG1 : rot 142:sc= 0.0728 USER MOD Set 4.2: A 32 GLN : amide:sc=-0.00239 K(o=0.07,f=-2.6) USER MOD Single : A 34 SER OG : rot 47:sc= 0.437 USER MOD Single : A 41 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.045) USER MOD Single : A 43 ASN : amide:sc= -3.51 K(o=-3.5,f=-12!) USER MOD Single : A 44 THR OG1 : rot 37:sc= 0.619 USER MOD Single : A 49 ASN : amide:sc= -0.0807 X(o=-0.081,f=0) USER MOD Single : A 59 GLN : amide:sc= -2.08 X(o=-2.1,f=-2.3) USER MOD Single : A 64 THR OG1 : rot -35:sc= 0.111 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 SER OG : rot 170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 365 N ARG A 26 -7.468 -10.763 -2.182 1.00 0.00 N ATOM 366 CA ARG A 26 -6.791 -9.474 -2.263 1.00 0.00 C ATOM 367 C ARG A 26 -6.805 -8.767 -0.911 1.00 0.00 C ATOM 368 O ARG A 26 -7.757 -8.060 -0.577 1.00 0.00 O ATOM 369 CB ARG A 26 -7.457 -8.591 -3.319 1.00 0.00 C ATOM 370 CG ARG A 26 -7.595 -9.262 -4.676 1.00 0.00 C ATOM 371 CD ARG A 26 -6.278 -9.258 -5.436 1.00 0.00 C ATOM 372 NE ARG A 26 -6.367 -10.002 -6.689 1.00 0.00 N ATOM 373 CZ ARG A 26 -5.317 -10.292 -7.449 1.00 0.00 C ATOM 374 NH1 ARG A 26 -4.103 -9.901 -7.084 1.00 0.00 N ATOM 375 NH2 ARG A 26 -5.478 -10.973 -8.576 1.00 0.00 N ATOM 0 HA ARG A 26 -5.755 -9.653 -2.549 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.446 -8.299 -2.965 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.877 -7.675 -3.433 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -7.936 -10.289 -4.542 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.356 -8.747 -5.262 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.983 -8.230 -5.645 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.498 -9.692 -4.811 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.287 -10.317 -6.998 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -3.975 -9.377 -6.218 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -3.298 -10.125 -7.669 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -6.410 -11.275 -8.861 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -4.670 -11.194 -9.158 1.00 0.00 H new ATOM 389 N THR A 27 -5.744 -8.963 -0.135 1.00 0.00 N ATOM 390 CA THR A 27 -5.634 -8.346 1.181 1.00 0.00 C ATOM 391 C THR A 27 -4.291 -7.646 1.350 1.00 0.00 C ATOM 392 O THR A 27 -3.287 -8.057 0.767 1.00 0.00 O ATOM 393 CB THR A 27 -5.803 -9.386 2.305 1.00 0.00 C ATOM 394 OG1 THR A 27 -5.199 -10.626 1.920 1.00 0.00 O ATOM 395 CG2 THR A 27 -7.275 -9.609 2.619 1.00 0.00 C ATOM 0 H THR A 27 -4.948 -9.545 -0.395 1.00 0.00 H new ATOM 0 HA THR A 27 -6.435 -7.611 1.253 1.00 0.00 H new ATOM 0 HB THR A 27 -5.311 -9.005 3.200 1.00 0.00 H new ATOM 0 HG1 THR A 27 -4.760 -11.031 2.697 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.369 -10.347 3.415 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.725 -8.669 2.940 1.00 0.00 H new ATOM 0 HG23 THR A 27 -7.787 -9.970 1.727 1.00 0.00 H new ATOM 403 N CYS A 28 -4.278 -6.586 2.152 1.00 0.00 N ATOM 404 CA CYS A 28 -3.057 -5.828 2.398 1.00 0.00 C ATOM 405 C CYS A 28 -1.965 -6.727 2.971 1.00 0.00 C ATOM 406 O CYS A 28 -2.247 -7.678 3.699 1.00 0.00 O ATOM 407 CB CYS A 28 -3.336 -4.671 3.359 1.00 0.00 C ATOM 408 SG CYS A 28 -1.939 -3.519 3.562 1.00 0.00 S ATOM 0 H CYS A 28 -5.100 -6.233 2.643 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.710 -5.426 1.446 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.202 -4.115 3.000 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.601 -5.079 4.334 1.00 0.00 H new ATOM 0 HG CYS A 28 -1.865 -3.141 4.804 1.00 0.00 H new ATOM 413 N ALA A 29 -0.716 -6.418 2.636 1.00 0.00 N ATOM 414 CA ALA A 29 0.419 -7.195 3.118 1.00 0.00 C ATOM 415 C ALA A 29 1.017 -6.572 4.374 1.00 0.00 C ATOM 416 O ALA A 29 2.097 -6.962 4.818 1.00 0.00 O ATOM 417 CB ALA A 29 1.476 -7.315 2.031 1.00 0.00 C ATOM 0 H ALA A 29 -0.465 -5.635 2.033 1.00 0.00 H new ATOM 0 HA ALA A 29 0.062 -8.193 3.374 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.318 -7.898 2.405 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.048 -7.813 1.161 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.821 -6.321 1.747 1.00 0.00 H new ATOM 423 N ARG A 30 0.309 -5.602 4.943 1.00 0.00 N ATOM 424 CA ARG A 30 0.771 -4.924 6.148 1.00 0.00 C ATOM 425 C ARG A 30 -0.337 -4.857 7.194 1.00 0.00 C ATOM 426 O ARG A 30 -0.077 -4.923 8.396 1.00 0.00 O ATOM 427 CB ARG A 30 1.254 -3.513 5.811 1.00 0.00 C ATOM 428 CG ARG A 30 2.140 -3.451 4.577 1.00 0.00 C ATOM 429 CD ARG A 30 3.548 -3.940 4.876 1.00 0.00 C ATOM 430 NE ARG A 30 4.207 -4.474 3.687 1.00 0.00 N ATOM 431 CZ ARG A 30 5.105 -5.452 3.721 1.00 0.00 C ATOM 432 NH1 ARG A 30 5.451 -6.000 4.878 1.00 0.00 N ATOM 433 NH2 ARG A 30 5.661 -5.884 2.596 1.00 0.00 N ATOM 0 H ARG A 30 -0.587 -5.268 4.589 1.00 0.00 H new ATOM 0 HA ARG A 30 1.602 -5.497 6.560 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.388 -2.868 5.659 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.804 -3.113 6.663 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.704 -4.058 3.784 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.180 -2.426 4.208 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.139 -3.118 5.279 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.508 -4.711 5.645 1.00 0.00 H new ATOM 0 HE ARG A 30 3.964 -4.074 2.781 1.00 0.00 H new ATOM 0 HH11 ARG A 30 5.027 -5.671 5.745 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.141 -6.751 4.901 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.399 -5.465 1.704 1.00 0.00 H new ATOM 0 HH22 ARG A 30 6.351 -6.635 2.624 1.00 0.00 H new ATOM 447 N CYS A 31 -1.575 -4.726 6.729 1.00 0.00 N ATOM 448 CA CYS A 31 -2.724 -4.649 7.623 1.00 0.00 C ATOM 449 C CYS A 31 -3.716 -5.772 7.333 1.00 0.00 C ATOM 450 O CYS A 31 -4.632 -6.022 8.115 1.00 0.00 O ATOM 451 CB CYS A 31 -3.417 -3.293 7.482 1.00 0.00 C ATOM 452 SG CYS A 31 -4.335 -3.086 5.922 1.00 0.00 S ATOM 0 H CYS A 31 -1.808 -4.671 5.738 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.364 -4.761 8.646 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.105 -3.160 8.317 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.668 -2.505 7.558 1.00 0.00 H new ATOM 0 HG CYS A 31 -3.498 -2.868 4.951 1.00 0.00 H new ATOM 457 N GLN A 32 -3.525 -6.445 6.202 1.00 0.00 N ATOM 458 CA GLN A 32 -4.402 -7.540 5.808 1.00 0.00 C ATOM 459 C GLN A 32 -5.859 -7.089 5.784 1.00 0.00 C ATOM 460 O GLN A 32 -6.737 -7.769 6.315 1.00 0.00 O ATOM 461 CB GLN A 32 -4.238 -8.723 6.765 1.00 0.00 C ATOM 462 CG GLN A 32 -3.027 -9.589 6.459 1.00 0.00 C ATOM 463 CD GLN A 32 -3.222 -10.453 5.229 1.00 0.00 C ATOM 464 OE1 GLN A 32 -4.342 -10.852 4.908 1.00 0.00 O ATOM 465 NE2 GLN A 32 -2.131 -10.746 4.531 1.00 0.00 N ATOM 0 H GLN A 32 -2.771 -6.251 5.543 1.00 0.00 H new ATOM 0 HA GLN A 32 -4.121 -7.853 4.803 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.157 -8.346 7.785 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -5.135 -9.340 6.724 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.156 -8.950 6.315 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.816 -10.227 7.317 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.223 -10.394 4.833 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.201 -11.323 3.693 1.00 0.00 H new ATOM 474 N GLU A 33 -6.107 -5.939 5.166 1.00 0.00 N ATOM 475 CA GLU A 33 -7.458 -5.397 5.075 1.00 0.00 C ATOM 476 C GLU A 33 -8.164 -5.904 3.821 1.00 0.00 C ATOM 477 O GLU A 33 -7.558 -6.569 2.980 1.00 0.00 O ATOM 478 CB GLU A 33 -7.419 -3.868 5.068 1.00 0.00 C ATOM 479 CG GLU A 33 -7.442 -3.252 6.457 1.00 0.00 C ATOM 480 CD GLU A 33 -8.841 -3.175 7.038 1.00 0.00 C ATOM 481 OE1 GLU A 33 -9.594 -2.258 6.648 1.00 0.00 O ATOM 482 OE2 GLU A 33 -9.182 -4.030 7.881 1.00 0.00 O ATOM 0 H GLU A 33 -5.391 -5.365 4.721 1.00 0.00 H new ATOM 0 HA GLU A 33 -8.017 -5.735 5.948 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -6.519 -3.538 4.548 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -8.271 -3.494 4.500 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -6.808 -3.840 7.121 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -7.015 -2.250 6.413 1.00 0.00 H new ATOM 489 N SER A 34 -9.449 -5.586 3.702 1.00 0.00 N ATOM 490 CA SER A 34 -10.239 -6.012 2.554 1.00 0.00 C ATOM 491 C SER A 34 -10.150 -4.991 1.423 1.00 0.00 C ATOM 492 O SER A 34 -10.881 -4.000 1.407 1.00 0.00 O ATOM 493 CB SER A 34 -11.701 -6.214 2.960 1.00 0.00 C ATOM 494 OG SER A 34 -12.211 -5.065 3.614 1.00 0.00 O ATOM 0 H SER A 34 -9.965 -5.034 4.387 1.00 0.00 H new ATOM 0 HA SER A 34 -9.834 -6.959 2.198 1.00 0.00 H new ATOM 0 HB2 SER A 34 -12.301 -6.430 2.076 1.00 0.00 H new ATOM 0 HB3 SER A 34 -11.783 -7.078 3.619 1.00 0.00 H new ATOM 0 HG SER A 34 -11.966 -4.264 3.106 1.00 0.00 H new ATOM 500 N LEU A 35 -9.249 -5.241 0.480 1.00 0.00 N ATOM 501 CA LEU A 35 -9.062 -4.344 -0.656 1.00 0.00 C ATOM 502 C LEU A 35 -10.096 -4.620 -1.743 1.00 0.00 C ATOM 503 O LEU A 35 -9.789 -4.564 -2.933 1.00 0.00 O ATOM 504 CB LEU A 35 -7.651 -4.499 -1.226 1.00 0.00 C ATOM 505 CG LEU A 35 -6.508 -4.450 -0.212 1.00 0.00 C ATOM 506 CD1 LEU A 35 -5.281 -5.166 -0.756 1.00 0.00 C ATOM 507 CD2 LEU A 35 -6.172 -3.010 0.145 1.00 0.00 C ATOM 0 H LEU A 35 -8.637 -6.057 0.479 1.00 0.00 H new ATOM 0 HA LEU A 35 -9.195 -3.320 -0.306 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -7.598 -5.449 -1.757 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -7.490 -3.712 -1.963 1.00 0.00 H new ATOM 0 HG LEU A 35 -6.831 -4.962 0.695 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -4.478 -5.121 -0.021 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -5.528 -6.208 -0.960 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -4.957 -4.683 -1.678 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -5.356 -2.995 0.868 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -5.870 -2.473 -0.754 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -7.049 -2.528 0.578 1.00 0.00 H new ATOM 519 N GLY A 36 -11.323 -4.915 -1.325 1.00 0.00 N ATOM 520 CA GLY A 36 -12.383 -5.193 -2.275 1.00 0.00 C ATOM 521 C GLY A 36 -12.661 -4.019 -3.194 1.00 0.00 C ATOM 522 O GLY A 36 -12.596 -4.150 -4.416 1.00 0.00 O ATOM 0 H GLY A 36 -11.601 -4.966 -0.345 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -12.111 -6.063 -2.874 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -13.293 -5.450 -1.734 1.00 0.00 H new ATOM 526 N ARG A 37 -12.974 -2.870 -2.604 1.00 0.00 N ATOM 527 CA ARG A 37 -13.266 -1.669 -3.377 1.00 0.00 C ATOM 528 C ARG A 37 -12.017 -1.170 -4.099 1.00 0.00 C ATOM 529 O ARG A 37 -12.040 -0.927 -5.306 1.00 0.00 O ATOM 530 CB ARG A 37 -13.815 -0.570 -2.466 1.00 0.00 C ATOM 531 CG ARG A 37 -14.539 0.537 -3.214 1.00 0.00 C ATOM 532 CD ARG A 37 -15.852 0.045 -3.802 1.00 0.00 C ATOM 533 NE ARG A 37 -16.751 -0.474 -2.775 1.00 0.00 N ATOM 534 CZ ARG A 37 -18.031 -0.756 -2.993 1.00 0.00 C ATOM 535 NH1 ARG A 37 -18.558 -0.570 -4.195 1.00 0.00 N ATOM 536 NH2 ARG A 37 -18.786 -1.225 -2.008 1.00 0.00 N ATOM 0 H ARG A 37 -13.032 -2.746 -1.593 1.00 0.00 H new ATOM 0 HA ARG A 37 -14.019 -1.922 -4.123 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -14.499 -1.016 -1.744 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -12.992 -0.135 -1.899 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -14.731 1.370 -2.537 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -13.901 0.916 -4.012 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -16.341 0.862 -4.332 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -15.651 -0.736 -4.536 1.00 0.00 H new ATOM 0 HE ARG A 37 -16.376 -0.628 -1.839 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -17.981 -0.210 -4.955 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -19.541 -0.787 -4.360 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -18.384 -1.370 -1.082 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -19.768 -1.441 -2.177 1.00 0.00 H new ATOM 550 N LEU A 38 -10.929 -1.020 -3.351 1.00 0.00 N ATOM 551 CA LEU A 38 -9.670 -0.549 -3.919 1.00 0.00 C ATOM 552 C LEU A 38 -9.194 -1.477 -5.032 1.00 0.00 C ATOM 553 O LEU A 38 -9.745 -2.560 -5.229 1.00 0.00 O ATOM 554 CB LEU A 38 -8.602 -0.452 -2.829 1.00 0.00 C ATOM 555 CG LEU A 38 -8.777 0.680 -1.815 1.00 0.00 C ATOM 556 CD1 LEU A 38 -8.050 0.354 -0.520 1.00 0.00 C ATOM 557 CD2 LEU A 38 -8.277 1.996 -2.394 1.00 0.00 C ATOM 0 H LEU A 38 -10.893 -1.217 -2.351 1.00 0.00 H new ATOM 0 HA LEU A 38 -9.839 0.441 -4.344 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -8.578 -1.397 -2.287 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -7.631 -0.335 -3.310 1.00 0.00 H new ATOM 0 HG LEU A 38 -9.839 0.784 -1.594 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -8.186 1.171 0.189 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -8.455 -0.565 -0.097 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.987 0.222 -0.723 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -8.409 2.790 -1.659 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -7.220 1.905 -2.644 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -8.843 2.236 -3.294 1.00 0.00 H new ATOM 569 N SER A 39 -8.167 -1.045 -5.756 1.00 0.00 N ATOM 570 CA SER A 39 -7.617 -1.836 -6.851 1.00 0.00 C ATOM 571 C SER A 39 -6.239 -2.381 -6.489 1.00 0.00 C ATOM 572 O SER A 39 -5.287 -1.634 -6.264 1.00 0.00 O ATOM 573 CB SER A 39 -7.526 -0.990 -8.123 1.00 0.00 C ATOM 574 OG SER A 39 -6.955 -1.731 -9.188 1.00 0.00 O ATOM 0 H SER A 39 -7.699 -0.152 -5.604 1.00 0.00 H new ATOM 0 HA SER A 39 -8.285 -2.678 -7.030 1.00 0.00 H new ATOM 0 HB2 SER A 39 -8.521 -0.646 -8.407 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.925 -0.101 -7.930 1.00 0.00 H new ATOM 0 HG SER A 39 -6.909 -1.169 -9.990 1.00 0.00 H new ATOM 580 N PRO A 40 -6.129 -3.716 -6.431 1.00 0.00 N ATOM 581 CA PRO A 40 -4.872 -4.393 -6.097 1.00 0.00 C ATOM 582 C PRO A 40 -3.829 -4.257 -7.201 1.00 0.00 C ATOM 583 O PRO A 40 -2.633 -4.147 -6.930 1.00 0.00 O ATOM 584 CB PRO A 40 -5.289 -5.857 -5.933 1.00 0.00 C ATOM 585 CG PRO A 40 -6.518 -5.995 -6.764 1.00 0.00 C ATOM 586 CD PRO A 40 -7.222 -4.669 -6.687 1.00 0.00 C ATOM 0 HA PRO A 40 -4.404 -3.967 -5.210 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -4.504 -6.533 -6.272 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -5.488 -6.098 -4.889 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -6.266 -6.243 -7.795 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -7.154 -6.797 -6.389 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -7.747 -4.439 -7.614 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -7.964 -4.654 -5.888 1.00 0.00 H new ATOM 594 N LYS A 41 -4.290 -4.265 -8.448 1.00 0.00 N ATOM 595 CA LYS A 41 -3.398 -4.141 -9.594 1.00 0.00 C ATOM 596 C LYS A 41 -2.515 -2.903 -9.466 1.00 0.00 C ATOM 597 O LYS A 41 -1.297 -2.977 -9.627 1.00 0.00 O ATOM 598 CB LYS A 41 -4.207 -4.071 -10.891 1.00 0.00 C ATOM 599 CG LYS A 41 -3.397 -4.403 -12.132 1.00 0.00 C ATOM 600 CD LYS A 41 -4.294 -4.780 -13.299 1.00 0.00 C ATOM 601 CE LYS A 41 -3.481 -5.175 -14.522 1.00 0.00 C ATOM 602 NZ LYS A 41 -2.746 -4.016 -15.098 1.00 0.00 N ATOM 0 H LYS A 41 -5.277 -4.356 -8.690 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.757 -5.022 -9.620 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -5.049 -4.760 -10.822 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -4.623 -3.069 -10.996 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -2.782 -3.546 -12.407 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.717 -5.226 -11.914 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -4.942 -5.607 -13.009 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -4.942 -3.940 -13.548 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -2.771 -5.956 -14.249 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -4.144 -5.597 -15.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.287 -4.303 -15.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.413 -3.241 -15.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.024 -3.693 -14.423 1.00 0.00 H new ATOM 616 N THR A 42 -3.138 -1.766 -9.173 1.00 0.00 N ATOM 617 CA THR A 42 -2.410 -0.512 -9.022 1.00 0.00 C ATOM 618 C THR A 42 -1.841 -0.373 -7.615 1.00 0.00 C ATOM 619 O THR A 42 -0.824 0.288 -7.409 1.00 0.00 O ATOM 620 CB THR A 42 -3.311 0.700 -9.322 1.00 0.00 C ATOM 621 OG1 THR A 42 -4.557 0.568 -8.630 1.00 0.00 O ATOM 622 CG2 THR A 42 -3.566 0.828 -10.817 1.00 0.00 C ATOM 0 H THR A 42 -4.146 -1.688 -9.035 1.00 0.00 H new ATOM 0 HA THR A 42 -1.591 -0.533 -9.741 1.00 0.00 H new ATOM 0 HB THR A 42 -2.799 1.599 -8.978 1.00 0.00 H new ATOM 0 HG1 THR A 42 -5.123 1.344 -8.825 1.00 0.00 H new ATOM 0 HG21 THR A 42 -4.205 1.691 -11.005 1.00 0.00 H new ATOM 0 HG22 THR A 42 -2.618 0.958 -11.338 1.00 0.00 H new ATOM 0 HG23 THR A 42 -4.059 -0.074 -11.181 1.00 0.00 H new ATOM 630 N ASN A 43 -2.505 -0.999 -6.648 1.00 0.00 N ATOM 631 CA ASN A 43 -2.065 -0.944 -5.259 1.00 0.00 C ATOM 632 C ASN A 43 -0.944 -1.947 -5.004 1.00 0.00 C ATOM 633 O ASN A 43 -0.901 -2.596 -3.958 1.00 0.00 O ATOM 634 CB ASN A 43 -3.239 -1.225 -4.319 1.00 0.00 C ATOM 635 CG ASN A 43 -4.162 -0.030 -4.174 1.00 0.00 C ATOM 636 OD1 ASN A 43 -3.849 1.069 -4.631 1.00 0.00 O ATOM 637 ND2 ASN A 43 -5.307 -0.241 -3.535 1.00 0.00 N ATOM 0 H ASN A 43 -3.350 -1.550 -6.801 1.00 0.00 H new ATOM 0 HA ASN A 43 -1.684 0.058 -5.064 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.807 -2.076 -4.696 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.856 -1.506 -3.338 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -5.968 0.525 -3.407 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -5.525 -1.169 -3.173 1.00 0.00 H new ATOM 644 N THR A 44 -0.035 -2.068 -5.967 1.00 0.00 N ATOM 645 CA THR A 44 1.087 -2.991 -5.847 1.00 0.00 C ATOM 646 C THR A 44 2.382 -2.247 -5.548 1.00 0.00 C ATOM 647 O THR A 44 2.808 -1.386 -6.319 1.00 0.00 O ATOM 648 CB THR A 44 1.270 -3.822 -7.132 1.00 0.00 C ATOM 649 OG1 THR A 44 0.091 -4.594 -7.389 1.00 0.00 O ATOM 650 CG2 THR A 44 2.472 -4.747 -7.011 1.00 0.00 C ATOM 0 H THR A 44 -0.054 -1.538 -6.838 1.00 0.00 H new ATOM 0 HA THR A 44 0.858 -3.661 -5.019 1.00 0.00 H new ATOM 0 HB THR A 44 1.441 -3.135 -7.961 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.701 -4.074 -7.141 1.00 0.00 H new ATOM 0 HG21 THR A 44 2.581 -5.323 -7.930 1.00 0.00 H new ATOM 0 HG22 THR A 44 3.372 -4.155 -6.845 1.00 0.00 H new ATOM 0 HG23 THR A 44 2.325 -5.427 -6.172 1.00 0.00 H new ATOM 658 N CYS A 45 3.007 -2.583 -4.425 1.00 0.00 N ATOM 659 CA CYS A 45 4.256 -1.947 -4.023 1.00 0.00 C ATOM 660 C CYS A 45 5.376 -2.278 -5.005 1.00 0.00 C ATOM 661 O CYS A 45 5.816 -3.424 -5.096 1.00 0.00 O ATOM 662 CB CYS A 45 4.650 -2.393 -2.614 1.00 0.00 C ATOM 663 SG CYS A 45 6.317 -1.865 -2.105 1.00 0.00 S ATOM 0 H CYS A 45 2.668 -3.293 -3.776 1.00 0.00 H new ATOM 0 HA CYS A 45 4.102 -0.868 -4.025 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.923 -1.999 -1.903 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.593 -3.480 -2.559 1.00 0.00 H new ATOM 0 HG CYS A 45 6.489 -2.127 -0.843 1.00 0.00 H new ATOM 668 N ARG A 46 5.831 -1.266 -5.737 1.00 0.00 N ATOM 669 CA ARG A 46 6.898 -1.450 -6.713 1.00 0.00 C ATOM 670 C ARG A 46 8.168 -1.964 -6.040 1.00 0.00 C ATOM 671 O ARG A 46 9.064 -2.488 -6.700 1.00 0.00 O ATOM 672 CB ARG A 46 7.189 -0.133 -7.436 1.00 0.00 C ATOM 673 CG ARG A 46 5.949 0.535 -8.006 1.00 0.00 C ATOM 674 CD ARG A 46 6.309 1.737 -8.866 1.00 0.00 C ATOM 675 NE ARG A 46 6.732 1.343 -10.207 1.00 0.00 N ATOM 676 CZ ARG A 46 6.690 2.154 -11.259 1.00 0.00 C ATOM 677 NH1 ARG A 46 6.247 3.396 -11.124 1.00 0.00 N ATOM 678 NH2 ARG A 46 7.092 1.723 -12.447 1.00 0.00 N ATOM 0 H ARG A 46 5.478 -0.311 -5.673 1.00 0.00 H new ATOM 0 HA ARG A 46 6.567 -2.191 -7.440 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.675 0.553 -6.742 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.895 -0.321 -8.245 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.388 -0.185 -8.602 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.298 0.851 -7.191 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.448 2.402 -8.938 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.108 2.301 -8.385 1.00 0.00 H new ATOM 0 HE ARG A 46 7.079 0.393 -10.344 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.938 3.731 -10.212 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.216 4.017 -11.933 1.00 0.00 H new ATOM 0 HH21 ARG A 46 7.434 0.768 -12.554 1.00 0.00 H new ATOM 0 HH22 ARG A 46 7.059 2.346 -13.254 1.00 0.00 H new ATOM 692 N GLY A 47 8.237 -1.810 -4.721 1.00 0.00 N ATOM 693 CA GLY A 47 9.400 -2.263 -3.981 1.00 0.00 C ATOM 694 C GLY A 47 9.455 -3.772 -3.855 1.00 0.00 C ATOM 695 O GLY A 47 10.365 -4.414 -4.382 1.00 0.00 O ATOM 0 H GLY A 47 7.508 -1.380 -4.152 1.00 0.00 H new ATOM 0 HA2 GLY A 47 10.303 -1.910 -4.478 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.389 -1.819 -2.986 1.00 0.00 H new ATOM 699 N CYS A 48 8.481 -4.342 -3.154 1.00 0.00 N ATOM 700 CA CYS A 48 8.423 -5.785 -2.958 1.00 0.00 C ATOM 701 C CYS A 48 7.305 -6.403 -3.794 1.00 0.00 C ATOM 702 O CYS A 48 6.849 -7.512 -3.516 1.00 0.00 O ATOM 703 CB CYS A 48 8.209 -6.112 -1.479 1.00 0.00 C ATOM 704 SG CYS A 48 6.807 -5.232 -0.718 1.00 0.00 S ATOM 0 H CYS A 48 7.720 -3.826 -2.712 1.00 0.00 H new ATOM 0 HA CYS A 48 9.373 -6.209 -3.283 1.00 0.00 H new ATOM 0 HB2 CYS A 48 8.050 -7.185 -1.375 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.118 -5.869 -0.929 1.00 0.00 H new ATOM 0 HG CYS A 48 6.732 -4.030 -1.207 1.00 0.00 H new ATOM 709 N ASN A 49 6.868 -5.677 -4.817 1.00 0.00 N ATOM 710 CA ASN A 49 5.804 -6.153 -5.693 1.00 0.00 C ATOM 711 C ASN A 49 4.723 -6.873 -4.894 1.00 0.00 C ATOM 712 O ASN A 49 4.234 -7.928 -5.300 1.00 0.00 O ATOM 713 CB ASN A 49 6.374 -7.089 -6.761 1.00 0.00 C ATOM 714 CG ASN A 49 7.409 -6.408 -7.634 1.00 0.00 C ATOM 715 OD1 ASN A 49 7.103 -5.944 -8.732 1.00 0.00 O ATOM 716 ND2 ASN A 49 8.644 -6.345 -7.148 1.00 0.00 N ATOM 0 H ASN A 49 7.234 -4.757 -5.060 1.00 0.00 H new ATOM 0 HA ASN A 49 5.355 -5.288 -6.181 1.00 0.00 H new ATOM 0 HB2 ASN A 49 6.824 -7.956 -6.277 1.00 0.00 H new ATOM 0 HB3 ASN A 49 5.562 -7.459 -7.387 1.00 0.00 H new ATOM 0 HD21 ASN A 49 9.383 -5.898 -7.690 1.00 0.00 H new ATOM 0 HD22 ASN A 49 8.853 -6.743 -6.232 1.00 0.00 H new ATOM 723 N HIS A 50 4.353 -6.296 -3.755 1.00 0.00 N ATOM 724 CA HIS A 50 3.328 -6.882 -2.898 1.00 0.00 C ATOM 725 C HIS A 50 2.011 -6.123 -3.029 1.00 0.00 C ATOM 726 O HIS A 50 1.890 -5.205 -3.841 1.00 0.00 O ATOM 727 CB HIS A 50 3.790 -6.879 -1.440 1.00 0.00 C ATOM 728 CG HIS A 50 4.586 -8.090 -1.061 1.00 0.00 C ATOM 729 ND1 HIS A 50 5.614 -8.237 -0.192 1.00 0.00 N flip ATOM 730 CD2 HIS A 50 4.360 -9.338 -1.601 1.00 0.00 C flip ATOM 731 CE1 HIS A 50 5.985 -9.559 -0.221 1.00 0.00 C flip ATOM 732 NE2 HIS A 50 5.213 -10.202 -1.079 1.00 0.00 N flip ATOM 0 H HIS A 50 4.748 -5.423 -3.404 1.00 0.00 H new ATOM 0 HA HIS A 50 3.166 -7.911 -3.218 1.00 0.00 H new ATOM 0 HB2 HIS A 50 4.392 -5.988 -1.260 1.00 0.00 H new ATOM 0 HB3 HIS A 50 2.917 -6.811 -0.791 1.00 0.00 H new ATOM 0 HD1 HIS A 50 6.034 -7.503 0.378 1.00 0.00 H new ATOM 0 HD2 HIS A 50 3.604 -9.573 -2.336 1.00 0.00 H new ATOM 0 HE1 HIS A 50 6.779 -10.001 0.363 1.00 0.00 H new ATOM 740 N LEU A 51 1.028 -6.512 -2.225 1.00 0.00 N ATOM 741 CA LEU A 51 -0.281 -5.869 -2.251 1.00 0.00 C ATOM 742 C LEU A 51 -0.559 -5.145 -0.938 1.00 0.00 C ATOM 743 O LEU A 51 -0.623 -5.765 0.124 1.00 0.00 O ATOM 744 CB LEU A 51 -1.375 -6.905 -2.516 1.00 0.00 C ATOM 745 CG LEU A 51 -2.810 -6.448 -2.251 1.00 0.00 C ATOM 746 CD1 LEU A 51 -3.213 -5.358 -3.232 1.00 0.00 C ATOM 747 CD2 LEU A 51 -3.770 -7.627 -2.338 1.00 0.00 C ATOM 0 H LEU A 51 1.112 -7.269 -1.547 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.281 -5.135 -3.057 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -1.302 -7.223 -3.556 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.174 -7.782 -1.900 1.00 0.00 H new ATOM 0 HG LEU A 51 -2.860 -6.038 -1.242 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.237 -5.045 -3.028 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.544 -4.504 -3.122 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -3.147 -5.742 -4.250 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.787 -7.283 -2.147 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.717 -8.067 -3.334 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -3.495 -8.376 -1.596 1.00 0.00 H new ATOM 759 N VAL A 52 -0.724 -3.828 -1.018 1.00 0.00 N ATOM 760 CA VAL A 52 -0.997 -3.019 0.164 1.00 0.00 C ATOM 761 C VAL A 52 -2.016 -1.927 -0.142 1.00 0.00 C ATOM 762 O VAL A 52 -2.110 -1.449 -1.273 1.00 0.00 O ATOM 763 CB VAL A 52 0.288 -2.369 0.709 1.00 0.00 C ATOM 764 CG1 VAL A 52 1.023 -3.330 1.631 1.00 0.00 C ATOM 765 CG2 VAL A 52 1.186 -1.923 -0.435 1.00 0.00 C ATOM 0 H VAL A 52 -0.673 -3.299 -1.889 1.00 0.00 H new ATOM 0 HA VAL A 52 -1.404 -3.690 0.920 1.00 0.00 H new ATOM 0 HB VAL A 52 0.011 -1.488 1.288 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.928 -2.853 2.006 1.00 0.00 H new ATOM 0 HG12 VAL A 52 0.378 -3.595 2.469 1.00 0.00 H new ATOM 0 HG13 VAL A 52 1.290 -4.231 1.079 1.00 0.00 H new ATOM 0 HG21 VAL A 52 2.089 -1.466 -0.031 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.457 -2.786 -1.043 1.00 0.00 H new ATOM 0 HG23 VAL A 52 0.656 -1.197 -1.052 1.00 0.00 H new ATOM 775 N CYS A 53 -2.777 -1.534 0.874 1.00 0.00 N ATOM 776 CA CYS A 53 -3.790 -0.498 0.716 1.00 0.00 C ATOM 777 C CYS A 53 -3.143 0.863 0.478 1.00 0.00 C ATOM 778 O CYS A 53 -1.918 0.991 0.491 1.00 0.00 O ATOM 779 CB CYS A 53 -4.688 -0.439 1.953 1.00 0.00 C ATOM 780 SG CYS A 53 -3.815 0.027 3.483 1.00 0.00 S ATOM 0 H CYS A 53 -2.711 -1.918 1.817 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.398 -0.749 -0.153 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.490 0.276 1.773 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.156 -1.413 2.096 1.00 0.00 H new ATOM 0 HG CYS A 53 -3.979 -0.903 4.377 1.00 0.00 H new ATOM 785 N ARG A 54 -3.974 1.878 0.261 1.00 0.00 N ATOM 786 CA ARG A 54 -3.483 3.229 0.019 1.00 0.00 C ATOM 787 C ARG A 54 -3.141 3.926 1.333 1.00 0.00 C ATOM 788 O ARG A 54 -2.976 5.146 1.375 1.00 0.00 O ATOM 789 CB ARG A 54 -4.526 4.044 -0.747 1.00 0.00 C ATOM 790 CG ARG A 54 -4.973 3.395 -2.046 1.00 0.00 C ATOM 791 CD ARG A 54 -4.151 3.888 -3.227 1.00 0.00 C ATOM 792 NE ARG A 54 -4.715 3.460 -4.504 1.00 0.00 N ATOM 793 CZ ARG A 54 -4.555 4.129 -5.640 1.00 0.00 C ATOM 794 NH1 ARG A 54 -3.850 5.252 -5.658 1.00 0.00 N ATOM 795 NH2 ARG A 54 -5.099 3.675 -6.762 1.00 0.00 N ATOM 0 H ARG A 54 -4.990 1.790 0.248 1.00 0.00 H new ATOM 0 HA ARG A 54 -2.576 3.157 -0.581 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -5.396 4.196 -0.109 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -4.115 5.030 -0.966 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -4.880 2.312 -1.964 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -6.027 3.613 -2.219 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -4.097 4.976 -3.201 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -3.130 3.516 -3.139 1.00 0.00 H new ATOM 0 HE ARG A 54 -5.262 2.599 -4.525 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -3.429 5.604 -4.798 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -3.729 5.764 -6.532 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -5.641 2.811 -6.753 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -4.975 4.190 -7.634 1.00 0.00 H new ATOM 809 N ASP A 55 -3.037 3.145 2.402 1.00 0.00 N ATOM 810 CA ASP A 55 -2.715 3.686 3.717 1.00 0.00 C ATOM 811 C ASP A 55 -1.373 3.153 4.210 1.00 0.00 C ATOM 812 O ASP A 55 -0.620 3.861 4.879 1.00 0.00 O ATOM 813 CB ASP A 55 -3.816 3.338 4.719 1.00 0.00 C ATOM 814 CG ASP A 55 -3.681 4.109 6.018 1.00 0.00 C ATOM 815 OD1 ASP A 55 -3.508 5.344 5.960 1.00 0.00 O ATOM 816 OD2 ASP A 55 -3.747 3.476 7.093 1.00 0.00 O ATOM 0 H ASP A 55 -3.171 2.134 2.384 1.00 0.00 H new ATOM 0 HA ASP A 55 -2.645 4.770 3.629 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -4.788 3.549 4.274 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -3.787 2.269 4.930 1.00 0.00 H new ATOM 821 N CYS A 56 -1.082 1.900 3.877 1.00 0.00 N ATOM 822 CA CYS A 56 0.167 1.270 4.287 1.00 0.00 C ATOM 823 C CYS A 56 1.270 1.532 3.265 1.00 0.00 C ATOM 824 O CYS A 56 2.280 0.829 3.231 1.00 0.00 O ATOM 825 CB CYS A 56 -0.031 -0.237 4.464 1.00 0.00 C ATOM 826 SG CYS A 56 -1.137 -0.685 5.840 1.00 0.00 S ATOM 0 H CYS A 56 -1.695 1.301 3.324 1.00 0.00 H new ATOM 0 HA CYS A 56 0.468 1.705 5.240 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -0.433 -0.651 3.539 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.941 -0.704 4.626 1.00 0.00 H new ATOM 0 HG CYS A 56 -2.374 -0.556 5.462 1.00 0.00 H new ATOM 831 N ARG A 57 1.068 2.550 2.434 1.00 0.00 N ATOM 832 CA ARG A 57 2.044 2.905 1.410 1.00 0.00 C ATOM 833 C ARG A 57 2.474 4.362 1.551 1.00 0.00 C ATOM 834 O ARG A 57 1.869 5.128 2.302 1.00 0.00 O ATOM 835 CB ARG A 57 1.462 2.667 0.016 1.00 0.00 C ATOM 836 CG ARG A 57 0.085 3.277 -0.182 1.00 0.00 C ATOM 837 CD ARG A 57 0.177 4.703 -0.704 1.00 0.00 C ATOM 838 NE ARG A 57 0.215 5.681 0.380 1.00 0.00 N ATOM 839 CZ ARG A 57 -0.012 6.979 0.207 1.00 0.00 C ATOM 840 NH1 ARG A 57 -0.290 7.451 -1.000 1.00 0.00 N ATOM 841 NH2 ARG A 57 0.041 7.806 1.243 1.00 0.00 N ATOM 0 H ARG A 57 0.238 3.143 2.450 1.00 0.00 H new ATOM 0 HA ARG A 57 2.920 2.271 1.544 1.00 0.00 H new ATOM 0 HB2 ARG A 57 2.143 3.080 -0.728 1.00 0.00 H new ATOM 0 HB3 ARG A 57 1.404 1.594 -0.166 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -0.487 2.668 -0.883 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -0.457 3.269 0.764 1.00 0.00 H new ATOM 0 HD2 ARG A 57 1.072 4.807 -1.318 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -0.678 4.909 -1.348 1.00 0.00 H new ATOM 0 HE ARG A 57 0.427 5.350 1.321 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -0.330 6.818 -1.799 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -0.464 8.448 -1.130 1.00 0.00 H new ATOM 0 HH21 ARG A 57 0.256 7.446 2.173 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -0.133 8.802 1.110 1.00 0.00 H new ATOM 855 N ILE A 58 3.523 4.737 0.826 1.00 0.00 N ATOM 856 CA ILE A 58 4.033 6.102 0.871 1.00 0.00 C ATOM 857 C ILE A 58 4.275 6.644 -0.534 1.00 0.00 C ATOM 858 O ILE A 58 4.978 6.028 -1.334 1.00 0.00 O ATOM 859 CB ILE A 58 5.343 6.187 1.675 1.00 0.00 C ATOM 860 CG1 ILE A 58 5.078 5.907 3.155 1.00 0.00 C ATOM 861 CG2 ILE A 58 5.986 7.555 1.496 1.00 0.00 C ATOM 862 CD1 ILE A 58 5.088 4.435 3.503 1.00 0.00 C ATOM 0 H ILE A 58 4.036 4.115 0.201 1.00 0.00 H new ATOM 0 HA ILE A 58 3.273 6.707 1.366 1.00 0.00 H new ATOM 0 HB ILE A 58 6.032 5.431 1.300 1.00 0.00 H new ATOM 0 HG12 ILE A 58 5.832 6.419 3.754 1.00 0.00 H new ATOM 0 HG13 ILE A 58 4.112 6.330 3.429 1.00 0.00 H new ATOM 0 HG21 ILE A 58 6.911 7.600 2.070 1.00 0.00 H new ATOM 0 HG22 ILE A 58 6.205 7.719 0.441 1.00 0.00 H new ATOM 0 HG23 ILE A 58 5.302 8.327 1.848 1.00 0.00 H new ATOM 0 HD11 ILE A 58 4.893 4.312 4.568 1.00 0.00 H new ATOM 0 HD12 ILE A 58 4.316 3.921 2.931 1.00 0.00 H new ATOM 0 HD13 ILE A 58 6.062 4.010 3.261 1.00 0.00 H new ATOM 874 N GLN A 59 3.690 7.801 -0.825 1.00 0.00 N ATOM 875 CA GLN A 59 3.843 8.427 -2.133 1.00 0.00 C ATOM 876 C GLN A 59 5.178 9.158 -2.233 1.00 0.00 C ATOM 877 O GLN A 59 5.322 10.277 -1.741 1.00 0.00 O ATOM 878 CB GLN A 59 2.694 9.402 -2.394 1.00 0.00 C ATOM 879 CG GLN A 59 1.499 8.763 -3.083 1.00 0.00 C ATOM 880 CD GLN A 59 0.248 9.615 -2.992 1.00 0.00 C ATOM 881 OE1 GLN A 59 0.308 10.789 -2.626 1.00 0.00 O ATOM 882 NE2 GLN A 59 -0.895 9.027 -3.325 1.00 0.00 N ATOM 0 H GLN A 59 3.106 8.324 -0.173 1.00 0.00 H new ATOM 0 HA GLN A 59 3.821 7.641 -2.888 1.00 0.00 H new ATOM 0 HB2 GLN A 59 2.370 9.831 -1.446 1.00 0.00 H new ATOM 0 HB3 GLN A 59 3.059 10.225 -3.008 1.00 0.00 H new ATOM 0 HG2 GLN A 59 1.740 8.589 -4.132 1.00 0.00 H new ATOM 0 HG3 GLN A 59 1.304 7.789 -2.634 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -0.899 8.051 -3.623 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -1.769 9.551 -3.283 1.00 0.00 H new ATOM 891 N GLU A 60 6.151 8.518 -2.873 1.00 0.00 N ATOM 892 CA GLU A 60 7.475 9.108 -3.037 1.00 0.00 C ATOM 893 C GLU A 60 7.418 10.326 -3.954 1.00 0.00 C ATOM 894 O GLU A 60 6.524 10.444 -4.792 1.00 0.00 O ATOM 895 CB GLU A 60 8.452 8.075 -3.601 1.00 0.00 C ATOM 896 CG GLU A 60 8.879 7.025 -2.590 1.00 0.00 C ATOM 897 CD GLU A 60 10.164 6.322 -2.985 1.00 0.00 C ATOM 898 OE1 GLU A 60 11.193 7.012 -3.140 1.00 0.00 O ATOM 899 OE2 GLU A 60 10.140 5.084 -3.140 1.00 0.00 O ATOM 0 H GLU A 60 6.048 7.591 -3.286 1.00 0.00 H new ATOM 0 HA GLU A 60 7.825 9.430 -2.056 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.990 7.579 -4.454 1.00 0.00 H new ATOM 0 HB3 GLU A 60 9.338 8.590 -3.973 1.00 0.00 H new ATOM 0 HG2 GLU A 60 9.012 7.497 -1.616 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.084 6.287 -2.481 1.00 0.00 H new ATOM 938 N THR A 64 6.155 7.279 -7.877 1.00 0.00 N ATOM 939 CA THR A 64 6.305 5.941 -7.319 1.00 0.00 C ATOM 940 C THR A 64 5.944 5.919 -5.838 1.00 0.00 C ATOM 941 O THR A 64 6.016 6.942 -5.157 1.00 0.00 O ATOM 942 CB THR A 64 7.744 5.418 -7.493 1.00 0.00 C ATOM 943 OG1 THR A 64 8.674 6.343 -6.917 1.00 0.00 O ATOM 944 CG2 THR A 64 8.071 5.212 -8.964 1.00 0.00 C ATOM 0 HA THR A 64 5.621 5.292 -7.866 1.00 0.00 H new ATOM 0 HB THR A 64 7.823 4.458 -6.982 1.00 0.00 H new ATOM 0 HG1 THR A 64 8.348 7.258 -7.047 1.00 0.00 H new ATOM 0 HG21 THR A 64 9.092 4.843 -9.062 1.00 0.00 H new ATOM 0 HG22 THR A 64 7.380 4.486 -9.392 1.00 0.00 H new ATOM 0 HG23 THR A 64 7.976 6.160 -9.494 1.00 0.00 H new ATOM 952 N TRP A 65 5.557 4.748 -5.346 1.00 0.00 N ATOM 953 CA TRP A 65 5.185 4.594 -3.944 1.00 0.00 C ATOM 954 C TRP A 65 5.508 3.189 -3.447 1.00 0.00 C ATOM 955 O TRP A 65 5.439 2.221 -4.205 1.00 0.00 O ATOM 956 CB TRP A 65 3.695 4.885 -3.755 1.00 0.00 C ATOM 957 CG TRP A 65 2.805 3.823 -4.325 1.00 0.00 C ATOM 958 CD1 TRP A 65 2.068 3.899 -5.472 1.00 0.00 C ATOM 959 CD2 TRP A 65 2.557 2.526 -3.772 1.00 0.00 C ATOM 960 NE1 TRP A 65 1.377 2.727 -5.666 1.00 0.00 N ATOM 961 CE2 TRP A 65 1.660 1.869 -4.637 1.00 0.00 C ATOM 962 CE3 TRP A 65 3.006 1.855 -2.632 1.00 0.00 C ATOM 963 CZ2 TRP A 65 1.206 0.575 -4.395 1.00 0.00 C ATOM 964 CZ3 TRP A 65 2.554 0.571 -2.392 1.00 0.00 C ATOM 965 CH2 TRP A 65 1.662 -0.058 -3.271 1.00 0.00 C ATOM 0 H TRP A 65 5.493 3.892 -5.896 1.00 0.00 H new ATOM 0 HA TRP A 65 5.764 5.309 -3.359 1.00 0.00 H new ATOM 0 HB2 TRP A 65 3.485 4.992 -2.691 1.00 0.00 H new ATOM 0 HB3 TRP A 65 3.456 5.839 -4.224 1.00 0.00 H new ATOM 0 HD1 TRP A 65 2.033 4.755 -6.130 1.00 0.00 H new ATOM 0 HE1 TRP A 65 0.754 2.529 -6.449 1.00 0.00 H new ATOM 0 HE3 TRP A 65 3.695 2.331 -1.950 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 0.518 0.088 -5.071 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 2.894 0.044 -1.513 1.00 0.00 H new ATOM 0 HH2 TRP A 65 1.328 -1.062 -3.057 1.00 0.00 H new ATOM 976 N ARG A 66 5.860 3.084 -2.169 1.00 0.00 N ATOM 977 CA ARG A 66 6.194 1.797 -1.572 1.00 0.00 C ATOM 978 C ARG A 66 5.484 1.619 -0.233 1.00 0.00 C ATOM 979 O ARG A 66 4.927 2.568 0.318 1.00 0.00 O ATOM 980 CB ARG A 66 7.707 1.678 -1.380 1.00 0.00 C ATOM 981 CG ARG A 66 8.424 1.051 -2.564 1.00 0.00 C ATOM 982 CD ARG A 66 9.928 1.255 -2.477 1.00 0.00 C ATOM 983 NE ARG A 66 10.618 0.754 -3.662 1.00 0.00 N ATOM 984 CZ ARG A 66 11.934 0.827 -3.832 1.00 0.00 C ATOM 985 NH1 ARG A 66 12.697 1.378 -2.898 1.00 0.00 N ATOM 986 NH2 ARG A 66 12.488 0.348 -4.938 1.00 0.00 N ATOM 0 H ARG A 66 5.921 3.875 -1.528 1.00 0.00 H new ATOM 0 HA ARG A 66 5.858 1.012 -2.249 1.00 0.00 H new ATOM 0 HB2 ARG A 66 8.121 2.670 -1.199 1.00 0.00 H new ATOM 0 HB3 ARG A 66 7.906 1.083 -0.489 1.00 0.00 H new ATOM 0 HG2 ARG A 66 8.202 -0.016 -2.602 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.050 1.487 -3.490 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.143 2.316 -2.354 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.312 0.747 -1.592 1.00 0.00 H new ATOM 0 HE ARG A 66 10.060 0.325 -4.400 1.00 0.00 H new ATOM 0 HH11 ARG A 66 12.274 1.747 -2.046 1.00 0.00 H new ATOM 0 HH12 ARG A 66 13.707 1.433 -3.031 1.00 0.00 H new ATOM 0 HH21 ARG A 66 11.904 -0.077 -5.658 1.00 0.00 H new ATOM 0 HH22 ARG A 66 13.498 0.404 -5.068 1.00 0.00 H new ATOM 1000 N CYS A 67 5.509 0.395 0.285 1.00 0.00 N ATOM 1001 CA CYS A 67 4.868 0.091 1.559 1.00 0.00 C ATOM 1002 C CYS A 67 5.661 0.680 2.722 1.00 0.00 C ATOM 1003 O CYS A 67 6.874 0.871 2.627 1.00 0.00 O ATOM 1004 CB CYS A 67 4.730 -1.423 1.735 1.00 0.00 C ATOM 1005 SG CYS A 67 6.320 -2.308 1.824 1.00 0.00 S ATOM 0 H CYS A 67 5.966 -0.402 -0.158 1.00 0.00 H new ATOM 0 HA CYS A 67 3.876 0.542 1.555 1.00 0.00 H new ATOM 0 HB2 CYS A 67 4.164 -1.622 2.645 1.00 0.00 H new ATOM 0 HB3 CYS A 67 4.149 -1.823 0.904 1.00 0.00 H new ATOM 0 HG CYS A 67 6.343 -3.250 0.928 1.00 0.00 H new ATOM 1010 N LYS A 68 4.968 0.966 3.819 1.00 0.00 N ATOM 1011 CA LYS A 68 5.606 1.532 5.001 1.00 0.00 C ATOM 1012 C LYS A 68 6.907 0.802 5.319 1.00 0.00 C ATOM 1013 O LYS A 68 7.918 1.427 5.641 1.00 0.00 O ATOM 1014 CB LYS A 68 4.660 1.455 6.202 1.00 0.00 C ATOM 1015 CG LYS A 68 3.294 2.066 5.940 1.00 0.00 C ATOM 1016 CD LYS A 68 2.563 2.374 7.236 1.00 0.00 C ATOM 1017 CE LYS A 68 1.650 3.582 7.087 1.00 0.00 C ATOM 1018 NZ LYS A 68 1.049 3.987 8.388 1.00 0.00 N ATOM 0 H LYS A 68 3.964 0.815 3.914 1.00 0.00 H new ATOM 0 HA LYS A 68 5.837 2.577 4.794 1.00 0.00 H new ATOM 0 HB2 LYS A 68 4.533 0.411 6.488 1.00 0.00 H new ATOM 0 HB3 LYS A 68 5.120 1.964 7.049 1.00 0.00 H new ATOM 0 HG2 LYS A 68 3.409 2.982 5.360 1.00 0.00 H new ATOM 0 HG3 LYS A 68 2.697 1.380 5.339 1.00 0.00 H new ATOM 0 HD2 LYS A 68 1.975 1.507 7.538 1.00 0.00 H new ATOM 0 HD3 LYS A 68 3.288 2.560 8.029 1.00 0.00 H new ATOM 0 HE2 LYS A 68 2.216 4.416 6.673 1.00 0.00 H new ATOM 0 HE3 LYS A 68 0.856 3.352 6.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 0.434 4.813 8.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 0.488 3.200 8.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 1.805 4.231 9.059 1.00 0.00 H new ATOM 1032 N VAL A 69 6.876 -0.523 5.225 1.00 0.00 N ATOM 1033 CA VAL A 69 8.054 -1.337 5.500 1.00 0.00 C ATOM 1034 C VAL A 69 9.177 -1.028 4.517 1.00 0.00 C ATOM 1035 O VAL A 69 10.354 -1.041 4.877 1.00 0.00 O ATOM 1036 CB VAL A 69 7.726 -2.841 5.431 1.00 0.00 C ATOM 1037 CG1 VAL A 69 8.960 -3.672 5.746 1.00 0.00 C ATOM 1038 CG2 VAL A 69 6.588 -3.181 6.382 1.00 0.00 C ATOM 0 H VAL A 69 6.048 -1.056 4.960 1.00 0.00 H new ATOM 0 HA VAL A 69 8.381 -1.090 6.510 1.00 0.00 H new ATOM 0 HB VAL A 69 7.406 -3.079 4.417 1.00 0.00 H new ATOM 0 HG11 VAL A 69 8.709 -4.731 5.692 1.00 0.00 H new ATOM 0 HG12 VAL A 69 9.744 -3.448 5.023 1.00 0.00 H new ATOM 0 HG13 VAL A 69 9.313 -3.433 6.749 1.00 0.00 H new ATOM 0 HG21 VAL A 69 6.369 -4.247 6.321 1.00 0.00 H new ATOM 0 HG22 VAL A 69 6.878 -2.928 7.402 1.00 0.00 H new ATOM 0 HG23 VAL A 69 5.700 -2.612 6.106 1.00 0.00 H new ATOM 1048 N CYS A 70 8.806 -0.749 3.271 1.00 0.00 N ATOM 1049 CA CYS A 70 9.781 -0.436 2.234 1.00 0.00 C ATOM 1050 C CYS A 70 10.292 0.994 2.382 1.00 0.00 C ATOM 1051 O CYS A 70 11.464 1.218 2.687 1.00 0.00 O ATOM 1052 CB CYS A 70 9.162 -0.628 0.848 1.00 0.00 C ATOM 1053 SG CYS A 70 9.368 -2.305 0.168 1.00 0.00 S ATOM 0 H CYS A 70 7.836 -0.734 2.956 1.00 0.00 H new ATOM 0 HA CYS A 70 10.624 -1.118 2.345 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.098 -0.397 0.902 1.00 0.00 H new ATOM 0 HB3 CYS A 70 9.609 0.089 0.160 1.00 0.00 H new ATOM 0 HG CYS A 70 8.348 -3.037 0.503 1.00 0.00 H new ATOM 1058 N SER A 71 9.404 1.959 2.163 1.00 0.00 N ATOM 1059 CA SER A 71 9.766 3.368 2.269 1.00 0.00 C ATOM 1060 C SER A 71 10.327 3.683 3.652 1.00 0.00 C ATOM 1061 O SER A 71 11.293 4.433 3.786 1.00 0.00 O ATOM 1062 CB SER A 71 8.548 4.251 1.986 1.00 0.00 C ATOM 1063 OG SER A 71 8.937 5.487 1.414 1.00 0.00 O ATOM 0 H SER A 71 8.430 1.791 1.911 1.00 0.00 H new ATOM 0 HA SER A 71 10.538 3.576 1.528 1.00 0.00 H new ATOM 0 HB2 SER A 71 7.868 3.732 1.311 1.00 0.00 H new ATOM 0 HB3 SER A 71 8.002 4.431 2.912 1.00 0.00 H new ATOM 0 HG SER A 71 8.143 5.964 1.095 1.00 0.00 H new