USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=16 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 -139:sc= 0.186 USER MOD Set 1.2: A 48 CYS SG : rot 180:sc= -0.387 USER MOD Set 1.3: A 50 HIS :FLIP no HE2:sc= -0.297 F(o=-1.2,f=0.58) USER MOD Set 1.4: A 67 CYS SG : rot -123:sc= 0.996 USER MOD Set 1.5: A 70 CYS SG : rot 91:sc= 0.0818 USER MOD Set 2.1: A 28 CYS SG : rot 144:sc= -0.769 USER MOD Set 2.2: A 31 CYS SG : rot -58:sc= -1.6 USER MOD Set 2.3: A 53 CYS SG : rot 180:sc= 0.212 USER MOD Set 2.4: A 56 CYS SG : rot 85:sc= -0.196 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -4.24! C(o=-4.2!,f=-7.8!) USER MOD Single : A 34 SER OG : rot 41:sc= 0.74 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= -0.0734 USER MOD Single : A 43 ASN : amide:sc= -3.06! C(o=-3.1!,f=-4!) USER MOD Single : A 44 THR OG1 : rot 98:sc= 0.79 USER MOD Single : A 49 ASN : amide:sc= -0.0142 X(o=-0.014,f=0) USER MOD Single : A 59 GLN : amide:sc= -8.48! C(o=-8.5!,f=-11!) USER MOD Single : A 64 THR OG1 : rot 111:sc= -0.973 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 SER OG : rot 85:sc= 0.771 USER MOD ----------------------------------------------------------------- ATOM 365 N ARG A 26 -7.660 -10.795 -2.413 1.00 0.00 N ATOM 366 CA ARG A 26 -6.918 -9.540 -2.441 1.00 0.00 C ATOM 367 C ARG A 26 -6.898 -8.890 -1.060 1.00 0.00 C ATOM 368 O ARG A 26 -7.852 -8.220 -0.663 1.00 0.00 O ATOM 369 CB ARG A 26 -7.536 -8.580 -3.459 1.00 0.00 C ATOM 370 CG ARG A 26 -7.720 -9.191 -4.838 1.00 0.00 C ATOM 371 CD ARG A 26 -6.430 -9.150 -5.643 1.00 0.00 C ATOM 372 NE ARG A 26 -6.663 -9.400 -7.063 1.00 0.00 N ATOM 373 CZ ARG A 26 -6.814 -10.614 -7.580 1.00 0.00 C ATOM 374 NH1 ARG A 26 -6.758 -11.683 -6.798 1.00 0.00 N ATOM 375 NH2 ARG A 26 -7.022 -10.760 -8.882 1.00 0.00 N ATOM 0 HA ARG A 26 -5.892 -9.760 -2.736 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.504 -8.244 -3.088 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.903 -7.697 -3.544 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.055 -10.223 -4.738 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.502 -8.653 -5.374 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.956 -8.176 -5.519 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.736 -9.894 -5.253 1.00 0.00 H new ATOM 0 HE ARG A 26 -6.712 -8.599 -7.692 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -6.599 -11.574 -5.796 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.874 -12.614 -7.198 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -7.066 -9.940 -9.487 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -7.138 -11.693 -9.279 1.00 0.00 H new ATOM 389 N THR A 27 -5.804 -9.093 -0.332 1.00 0.00 N ATOM 390 CA THR A 27 -5.660 -8.529 1.004 1.00 0.00 C ATOM 391 C THR A 27 -4.324 -7.812 1.157 1.00 0.00 C ATOM 392 O THR A 27 -3.325 -8.203 0.552 1.00 0.00 O ATOM 393 CB THR A 27 -5.773 -9.617 2.088 1.00 0.00 C ATOM 394 OG1 THR A 27 -5.303 -10.869 1.577 1.00 0.00 O ATOM 395 CG2 THR A 27 -7.212 -9.764 2.560 1.00 0.00 C ATOM 0 H THR A 27 -5.005 -9.644 -0.646 1.00 0.00 H new ATOM 0 HA THR A 27 -6.471 -7.812 1.133 1.00 0.00 H new ATOM 0 HB THR A 27 -5.158 -9.318 2.937 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.377 -11.555 2.273 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.267 -10.538 3.325 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.557 -8.817 2.976 1.00 0.00 H new ATOM 0 HG23 THR A 27 -7.845 -10.042 1.717 1.00 0.00 H new ATOM 403 N CYS A 28 -4.311 -6.761 1.969 1.00 0.00 N ATOM 404 CA CYS A 28 -3.096 -5.988 2.203 1.00 0.00 C ATOM 405 C CYS A 28 -1.959 -6.891 2.671 1.00 0.00 C ATOM 406 O CYS A 28 -2.189 -8.015 3.118 1.00 0.00 O ATOM 407 CB CYS A 28 -3.354 -4.894 3.240 1.00 0.00 C ATOM 408 SG CYS A 28 -2.033 -3.645 3.348 1.00 0.00 S ATOM 0 H CYS A 28 -5.129 -6.424 2.477 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.803 -5.524 1.261 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.293 -4.395 3.000 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.481 -5.358 4.218 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.557 -2.478 3.581 1.00 0.00 H new ATOM 413 N ALA A 29 -0.732 -6.391 2.566 1.00 0.00 N ATOM 414 CA ALA A 29 0.440 -7.151 2.981 1.00 0.00 C ATOM 415 C ALA A 29 0.956 -6.669 4.333 1.00 0.00 C ATOM 416 O ALA A 29 1.901 -7.234 4.885 1.00 0.00 O ATOM 417 CB ALA A 29 1.535 -7.049 1.929 1.00 0.00 C ATOM 0 H ALA A 29 -0.524 -5.463 2.197 1.00 0.00 H new ATOM 0 HA ALA A 29 0.147 -8.196 3.085 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.404 -7.621 2.252 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.169 -7.448 0.983 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.817 -6.004 1.797 1.00 0.00 H new ATOM 423 N ARG A 30 0.331 -5.622 4.861 1.00 0.00 N ATOM 424 CA ARG A 30 0.729 -5.063 6.147 1.00 0.00 C ATOM 425 C ARG A 30 -0.420 -5.130 7.148 1.00 0.00 C ATOM 426 O ARG A 30 -0.205 -5.324 8.345 1.00 0.00 O ATOM 427 CB ARG A 30 1.188 -3.613 5.978 1.00 0.00 C ATOM 428 CG ARG A 30 2.190 -3.420 4.851 1.00 0.00 C ATOM 429 CD ARG A 30 3.610 -3.710 5.311 1.00 0.00 C ATOM 430 NE ARG A 30 3.873 -5.144 5.400 1.00 0.00 N ATOM 431 CZ ARG A 30 4.178 -5.901 4.352 1.00 0.00 C ATOM 432 NH1 ARG A 30 4.257 -5.364 3.142 1.00 0.00 N ATOM 433 NH2 ARG A 30 4.404 -7.199 4.513 1.00 0.00 N ATOM 0 H ARG A 30 -0.453 -5.144 4.418 1.00 0.00 H new ATOM 0 HA ARG A 30 1.558 -5.657 6.531 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.317 -2.984 5.791 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.634 -3.270 6.912 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.935 -4.077 4.019 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.129 -2.397 4.480 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.316 -3.254 4.617 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.777 -3.249 6.285 1.00 0.00 H new ATOM 0 HE ARG A 30 3.820 -5.588 6.317 1.00 0.00 H new ATOM 0 HH11 ARG A 30 4.083 -4.367 3.014 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.491 -5.948 2.339 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.343 -7.616 5.442 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.638 -7.780 3.708 1.00 0.00 H new ATOM 447 N CYS A 31 -1.642 -4.967 6.650 1.00 0.00 N ATOM 448 CA CYS A 31 -2.826 -5.008 7.499 1.00 0.00 C ATOM 449 C CYS A 31 -3.798 -6.084 7.026 1.00 0.00 C ATOM 450 O CYS A 31 -4.882 -6.245 7.587 1.00 0.00 O ATOM 451 CB CYS A 31 -3.521 -3.645 7.506 1.00 0.00 C ATOM 452 SG CYS A 31 -4.298 -3.198 5.920 1.00 0.00 S ATOM 0 H CYS A 31 -1.837 -4.805 5.662 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.507 -5.252 8.513 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.283 -3.642 8.285 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.792 -2.879 7.770 1.00 0.00 H new ATOM 0 HG CYS A 31 -3.400 -3.202 4.980 1.00 0.00 H new ATOM 457 N GLN A 32 -3.401 -6.818 5.991 1.00 0.00 N ATOM 458 CA GLN A 32 -4.238 -7.879 5.443 1.00 0.00 C ATOM 459 C GLN A 32 -5.713 -7.501 5.513 1.00 0.00 C ATOM 460 O GLN A 32 -6.547 -8.296 5.943 1.00 0.00 O ATOM 461 CB GLN A 32 -3.998 -9.188 6.197 1.00 0.00 C ATOM 462 CG GLN A 32 -3.524 -8.988 7.628 1.00 0.00 C ATOM 463 CD GLN A 32 -2.080 -8.534 7.706 1.00 0.00 C ATOM 464 OE1 GLN A 32 -1.771 -7.512 8.319 1.00 0.00 O ATOM 465 NE2 GLN A 32 -1.186 -9.293 7.083 1.00 0.00 N ATOM 0 H GLN A 32 -2.506 -6.698 5.516 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.967 -8.016 4.396 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.922 -9.767 6.207 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.258 -9.778 5.657 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.160 -8.250 8.118 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.638 -9.922 8.178 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.487 -10.132 6.587 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.199 -9.037 7.101 1.00 0.00 H new ATOM 474 N GLU A 33 -6.027 -6.281 5.088 1.00 0.00 N ATOM 475 CA GLU A 33 -7.403 -5.797 5.105 1.00 0.00 C ATOM 476 C GLU A 33 -8.138 -6.205 3.831 1.00 0.00 C ATOM 477 O GLU A 33 -7.559 -6.823 2.938 1.00 0.00 O ATOM 478 CB GLU A 33 -7.430 -4.275 5.257 1.00 0.00 C ATOM 479 CG GLU A 33 -7.352 -3.807 6.701 1.00 0.00 C ATOM 480 CD GLU A 33 -8.651 -4.021 7.454 1.00 0.00 C ATOM 481 OE1 GLU A 33 -9.038 -5.192 7.649 1.00 0.00 O ATOM 482 OE2 GLU A 33 -9.279 -3.017 7.850 1.00 0.00 O ATOM 0 H GLU A 33 -5.348 -5.610 4.728 1.00 0.00 H new ATOM 0 HA GLU A 33 -7.910 -6.249 5.958 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -6.596 -3.848 4.700 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -8.345 -3.889 4.808 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -6.549 -4.341 7.209 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -7.094 -2.748 6.723 1.00 0.00 H new ATOM 489 N SER A 34 -9.419 -5.855 3.756 1.00 0.00 N ATOM 490 CA SER A 34 -10.235 -6.188 2.595 1.00 0.00 C ATOM 491 C SER A 34 -10.081 -5.134 1.503 1.00 0.00 C ATOM 492 O SER A 34 -10.706 -4.074 1.553 1.00 0.00 O ATOM 493 CB SER A 34 -11.706 -6.310 2.998 1.00 0.00 C ATOM 494 OG SER A 34 -12.177 -5.107 3.581 1.00 0.00 O ATOM 0 H SER A 34 -9.913 -5.341 4.486 1.00 0.00 H new ATOM 0 HA SER A 34 -9.892 -7.145 2.203 1.00 0.00 H new ATOM 0 HB2 SER A 34 -12.307 -6.553 2.122 1.00 0.00 H new ATOM 0 HB3 SER A 34 -11.826 -7.131 3.704 1.00 0.00 H new ATOM 0 HG SER A 34 -11.827 -4.341 3.079 1.00 0.00 H new ATOM 500 N LEU A 35 -9.244 -5.433 0.515 1.00 0.00 N ATOM 501 CA LEU A 35 -9.006 -4.513 -0.591 1.00 0.00 C ATOM 502 C LEU A 35 -10.086 -4.655 -1.659 1.00 0.00 C ATOM 503 O LEU A 35 -9.817 -4.511 -2.851 1.00 0.00 O ATOM 504 CB LEU A 35 -7.628 -4.768 -1.205 1.00 0.00 C ATOM 505 CG LEU A 35 -6.435 -4.619 -0.261 1.00 0.00 C ATOM 506 CD1 LEU A 35 -5.273 -5.481 -0.729 1.00 0.00 C ATOM 507 CD2 LEU A 35 -6.013 -3.161 -0.161 1.00 0.00 C ATOM 0 H LEU A 35 -8.719 -6.306 0.458 1.00 0.00 H new ATOM 0 HA LEU A 35 -9.040 -3.496 -0.200 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -7.617 -5.777 -1.616 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -7.492 -4.082 -2.041 1.00 0.00 H new ATOM 0 HG LEU A 35 -6.736 -4.958 0.730 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -4.433 -5.362 -0.045 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -5.580 -6.527 -0.748 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -4.972 -5.173 -1.730 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -5.163 -3.074 0.515 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -5.731 -2.795 -1.148 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -6.843 -2.567 0.222 1.00 0.00 H new ATOM 519 N GLY A 36 -11.310 -4.937 -1.223 1.00 0.00 N ATOM 520 CA GLY A 36 -12.412 -5.092 -2.154 1.00 0.00 C ATOM 521 C GLY A 36 -12.545 -3.911 -3.096 1.00 0.00 C ATOM 522 O GLY A 36 -12.089 -3.965 -4.238 1.00 0.00 O ATOM 0 H GLY A 36 -11.558 -5.061 -0.241 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -12.267 -6.002 -2.736 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -13.340 -5.215 -1.596 1.00 0.00 H new ATOM 526 N ARG A 37 -13.174 -2.843 -2.617 1.00 0.00 N ATOM 527 CA ARG A 37 -13.369 -1.645 -3.425 1.00 0.00 C ATOM 528 C ARG A 37 -12.049 -1.179 -4.034 1.00 0.00 C ATOM 529 O ARG A 37 -11.956 -0.954 -5.241 1.00 0.00 O ATOM 530 CB ARG A 37 -13.975 -0.525 -2.577 1.00 0.00 C ATOM 531 CG ARG A 37 -13.208 -0.249 -1.294 1.00 0.00 C ATOM 532 CD ARG A 37 -14.122 0.288 -0.204 1.00 0.00 C ATOM 533 NE ARG A 37 -14.221 1.744 -0.241 1.00 0.00 N ATOM 534 CZ ARG A 37 -15.200 2.429 0.339 1.00 0.00 C ATOM 535 NH1 ARG A 37 -16.159 1.793 0.997 1.00 0.00 N ATOM 536 NH2 ARG A 37 -15.222 3.754 0.261 1.00 0.00 N ATOM 0 H ARG A 37 -13.557 -2.783 -1.674 1.00 0.00 H new ATOM 0 HA ARG A 37 -14.056 -1.891 -4.234 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -14.014 0.388 -3.171 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -15.003 -0.786 -2.327 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -12.730 -1.166 -0.950 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -12.413 0.470 -1.491 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -15.115 -0.146 -0.318 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -13.747 -0.025 0.770 1.00 0.00 H new ATOM 0 HE ARG A 37 -13.499 2.264 -0.740 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -16.146 0.775 1.059 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -16.910 2.322 1.441 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -14.486 4.247 -0.245 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -15.974 4.279 0.707 1.00 0.00 H new ATOM 550 N LEU A 38 -11.032 -1.037 -3.191 1.00 0.00 N ATOM 551 CA LEU A 38 -9.718 -0.598 -3.646 1.00 0.00 C ATOM 552 C LEU A 38 -9.195 -1.503 -4.757 1.00 0.00 C ATOM 553 O LEU A 38 -9.566 -2.674 -4.843 1.00 0.00 O ATOM 554 CB LEU A 38 -8.731 -0.584 -2.478 1.00 0.00 C ATOM 555 CG LEU A 38 -8.778 0.649 -1.574 1.00 0.00 C ATOM 556 CD1 LEU A 38 -7.807 0.498 -0.413 1.00 0.00 C ATOM 557 CD2 LEU A 38 -8.466 1.907 -2.372 1.00 0.00 C ATOM 0 H LEU A 38 -11.092 -1.219 -2.189 1.00 0.00 H new ATOM 0 HA LEU A 38 -9.817 0.412 -4.043 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -8.912 -1.467 -1.865 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -7.722 -0.677 -2.880 1.00 0.00 H new ATOM 0 HG LEU A 38 -9.786 0.740 -1.168 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -7.855 1.385 0.219 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -8.075 -0.381 0.174 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.794 0.381 -0.799 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -8.504 2.775 -1.713 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -7.470 1.825 -2.807 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -9.201 2.024 -3.169 1.00 0.00 H new ATOM 569 N SER A 39 -8.331 -0.954 -5.604 1.00 0.00 N ATOM 570 CA SER A 39 -7.758 -1.711 -6.711 1.00 0.00 C ATOM 571 C SER A 39 -6.401 -2.292 -6.326 1.00 0.00 C ATOM 572 O SER A 39 -5.427 -1.570 -6.108 1.00 0.00 O ATOM 573 CB SER A 39 -7.613 -0.820 -7.945 1.00 0.00 C ATOM 574 OG SER A 39 -8.877 -0.367 -8.399 1.00 0.00 O ATOM 0 H SER A 39 -8.012 0.013 -5.545 1.00 0.00 H new ATOM 0 HA SER A 39 -8.433 -2.534 -6.944 1.00 0.00 H new ATOM 0 HB2 SER A 39 -6.981 0.035 -7.707 1.00 0.00 H new ATOM 0 HB3 SER A 39 -7.114 -1.374 -8.741 1.00 0.00 H new ATOM 0 HG SER A 39 -8.757 0.202 -9.188 1.00 0.00 H new ATOM 580 N PRO A 40 -6.333 -3.629 -6.241 1.00 0.00 N ATOM 581 CA PRO A 40 -5.100 -4.338 -5.883 1.00 0.00 C ATOM 582 C PRO A 40 -4.045 -4.256 -6.981 1.00 0.00 C ATOM 583 O PRO A 40 -2.881 -3.955 -6.717 1.00 0.00 O ATOM 584 CB PRO A 40 -5.565 -5.784 -5.694 1.00 0.00 C ATOM 585 CG PRO A 40 -6.791 -5.900 -6.533 1.00 0.00 C ATOM 586 CD PRO A 40 -7.454 -4.551 -6.487 1.00 0.00 C ATOM 0 HA PRO A 40 -4.625 -3.910 -5.000 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -4.799 -6.491 -6.012 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -5.780 -5.997 -4.647 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -6.538 -6.176 -7.557 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -7.455 -6.674 -6.149 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -7.965 -4.322 -7.422 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -8.200 -4.497 -5.695 1.00 0.00 H new ATOM 594 N LYS A 41 -4.460 -4.527 -8.215 1.00 0.00 N ATOM 595 CA LYS A 41 -3.552 -4.483 -9.354 1.00 0.00 C ATOM 596 C LYS A 41 -2.679 -3.233 -9.306 1.00 0.00 C ATOM 597 O LYS A 41 -1.453 -3.315 -9.392 1.00 0.00 O ATOM 598 CB LYS A 41 -4.342 -4.516 -10.664 1.00 0.00 C ATOM 599 CG LYS A 41 -3.523 -4.975 -11.858 1.00 0.00 C ATOM 600 CD LYS A 41 -4.047 -4.383 -13.155 1.00 0.00 C ATOM 601 CE LYS A 41 -3.477 -2.996 -13.406 1.00 0.00 C ATOM 602 NZ LYS A 41 -3.810 -2.497 -14.769 1.00 0.00 N ATOM 0 H LYS A 41 -5.420 -4.779 -8.451 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.905 -5.359 -9.305 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -5.199 -5.180 -10.545 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -4.736 -3.520 -10.866 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -2.482 -4.685 -11.719 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -3.545 -6.063 -11.919 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.789 -5.039 -13.986 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -5.135 -4.329 -13.118 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -3.867 -2.303 -12.660 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.394 -3.021 -13.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -3.403 -1.549 -14.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.416 -3.144 -15.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -4.843 -2.449 -14.878 1.00 0.00 H new ATOM 616 N THR A 42 -3.317 -2.075 -9.168 1.00 0.00 N ATOM 617 CA THR A 42 -2.599 -0.808 -9.108 1.00 0.00 C ATOM 618 C THR A 42 -2.012 -0.574 -7.721 1.00 0.00 C ATOM 619 O THR A 42 -1.010 0.123 -7.571 1.00 0.00 O ATOM 620 CB THR A 42 -3.516 0.375 -9.471 1.00 0.00 C ATOM 621 OG1 THR A 42 -4.736 0.296 -8.726 1.00 0.00 O ATOM 622 CG2 THR A 42 -3.825 0.382 -10.961 1.00 0.00 C ATOM 0 H THR A 42 -4.331 -1.989 -9.096 1.00 0.00 H new ATOM 0 HA THR A 42 -1.790 -0.868 -9.836 1.00 0.00 H new ATOM 0 HB THR A 42 -2.997 1.300 -9.219 1.00 0.00 H new ATOM 0 HG1 THR A 42 -5.313 1.053 -8.961 1.00 0.00 H new ATOM 0 HG21 THR A 42 -4.474 1.226 -11.194 1.00 0.00 H new ATOM 0 HG22 THR A 42 -2.896 0.472 -11.525 1.00 0.00 H new ATOM 0 HG23 THR A 42 -4.326 -0.547 -11.233 1.00 0.00 H new ATOM 630 N ASN A 43 -2.643 -1.162 -6.709 1.00 0.00 N ATOM 631 CA ASN A 43 -2.182 -1.017 -5.333 1.00 0.00 C ATOM 632 C ASN A 43 -1.016 -1.959 -5.048 1.00 0.00 C ATOM 633 O ASN A 43 -0.941 -2.566 -3.979 1.00 0.00 O ATOM 634 CB ASN A 43 -3.327 -1.294 -4.358 1.00 0.00 C ATOM 635 CG ASN A 43 -4.299 -0.134 -4.263 1.00 0.00 C ATOM 636 OD1 ASN A 43 -4.102 0.909 -4.886 1.00 0.00 O ATOM 637 ND2 ASN A 43 -5.356 -0.311 -3.479 1.00 0.00 N ATOM 0 H ASN A 43 -3.474 -1.743 -6.816 1.00 0.00 H new ATOM 0 HA ASN A 43 -1.839 0.009 -5.197 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.863 -2.188 -4.676 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.917 -1.503 -3.370 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.044 0.435 -3.375 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -5.480 -1.192 -2.981 1.00 0.00 H new ATOM 644 N THR A 44 -0.108 -2.077 -6.012 1.00 0.00 N ATOM 645 CA THR A 44 1.053 -2.946 -5.865 1.00 0.00 C ATOM 646 C THR A 44 2.315 -2.135 -5.594 1.00 0.00 C ATOM 647 O THR A 44 2.701 -1.282 -6.394 1.00 0.00 O ATOM 648 CB THR A 44 1.272 -3.809 -7.122 1.00 0.00 C ATOM 649 OG1 THR A 44 0.120 -4.626 -7.361 1.00 0.00 O ATOM 650 CG2 THR A 44 2.501 -4.691 -6.966 1.00 0.00 C ATOM 0 H THR A 44 -0.154 -1.582 -6.903 1.00 0.00 H new ATOM 0 HA THR A 44 0.853 -3.599 -5.015 1.00 0.00 H new ATOM 0 HB THR A 44 1.428 -3.143 -7.971 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.449 -4.200 -8.036 1.00 0.00 H new ATOM 0 HG21 THR A 44 2.635 -5.291 -7.866 1.00 0.00 H new ATOM 0 HG22 THR A 44 3.381 -4.066 -6.813 1.00 0.00 H new ATOM 0 HG23 THR A 44 2.370 -5.349 -6.107 1.00 0.00 H new ATOM 658 N CYS A 45 2.956 -2.406 -4.462 1.00 0.00 N ATOM 659 CA CYS A 45 4.175 -1.702 -4.085 1.00 0.00 C ATOM 660 C CYS A 45 5.315 -2.036 -5.043 1.00 0.00 C ATOM 661 O CYS A 45 5.805 -3.165 -5.071 1.00 0.00 O ATOM 662 CB CYS A 45 4.576 -2.063 -2.653 1.00 0.00 C ATOM 663 SG CYS A 45 6.229 -1.468 -2.171 1.00 0.00 S ATOM 0 H CYS A 45 2.651 -3.109 -3.789 1.00 0.00 H new ATOM 0 HA CYS A 45 3.978 -0.631 -4.141 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.838 -1.650 -1.965 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.545 -3.147 -2.541 1.00 0.00 H new ATOM 0 HG CYS A 45 6.835 -2.386 -1.478 1.00 0.00 H new ATOM 668 N ARG A 46 5.731 -1.046 -5.827 1.00 0.00 N ATOM 669 CA ARG A 46 6.812 -1.235 -6.787 1.00 0.00 C ATOM 670 C ARG A 46 8.092 -1.677 -6.084 1.00 0.00 C ATOM 671 O ARG A 46 9.003 -2.214 -6.713 1.00 0.00 O ATOM 672 CB ARG A 46 7.064 0.058 -7.564 1.00 0.00 C ATOM 673 CG ARG A 46 5.803 0.671 -8.151 1.00 0.00 C ATOM 674 CD ARG A 46 6.126 1.844 -9.064 1.00 0.00 C ATOM 675 NE ARG A 46 4.931 2.386 -9.703 1.00 0.00 N ATOM 676 CZ ARG A 46 4.953 3.080 -10.836 1.00 0.00 C ATOM 677 NH1 ARG A 46 6.104 3.313 -11.452 1.00 0.00 N ATOM 678 NH2 ARG A 46 3.822 3.541 -11.355 1.00 0.00 N ATOM 0 H ARG A 46 5.336 -0.106 -5.816 1.00 0.00 H new ATOM 0 HA ARG A 46 6.513 -2.017 -7.485 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.536 0.784 -6.902 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.769 -0.144 -8.370 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.255 -0.087 -8.711 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.150 1.005 -7.345 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.616 2.628 -8.487 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.833 1.523 -9.830 1.00 0.00 H new ATOM 0 HE ARG A 46 4.029 2.223 -9.255 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.975 2.959 -11.056 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.118 3.846 -12.322 1.00 0.00 H new ATOM 0 HH21 ARG A 46 2.935 3.363 -10.884 1.00 0.00 H new ATOM 0 HH22 ARG A 46 3.840 4.074 -12.225 1.00 0.00 H new ATOM 692 N GLY A 47 8.154 -1.445 -4.777 1.00 0.00 N ATOM 693 CA GLY A 47 9.327 -1.824 -4.011 1.00 0.00 C ATOM 694 C GLY A 47 9.453 -3.326 -3.848 1.00 0.00 C ATOM 695 O GLY A 47 10.432 -3.926 -4.291 1.00 0.00 O ATOM 0 H GLY A 47 7.413 -1.001 -4.234 1.00 0.00 H new ATOM 0 HA2 GLY A 47 10.219 -1.439 -4.505 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.281 -1.357 -3.027 1.00 0.00 H new ATOM 699 N CYS A 48 8.460 -3.935 -3.208 1.00 0.00 N ATOM 700 CA CYS A 48 8.463 -5.376 -2.986 1.00 0.00 C ATOM 701 C CYS A 48 7.389 -6.059 -3.827 1.00 0.00 C ATOM 702 O CYS A 48 7.023 -7.206 -3.573 1.00 0.00 O ATOM 703 CB CYS A 48 8.238 -5.684 -1.504 1.00 0.00 C ATOM 704 SG CYS A 48 6.821 -4.808 -0.769 1.00 0.00 S ATOM 0 H CYS A 48 7.643 -3.453 -2.834 1.00 0.00 H new ATOM 0 HA CYS A 48 9.436 -5.763 -3.288 1.00 0.00 H new ATOM 0 HB2 CYS A 48 8.089 -6.757 -1.386 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.139 -5.424 -0.949 1.00 0.00 H new ATOM 0 HG CYS A 48 6.712 -5.134 0.485 1.00 0.00 H new ATOM 709 N ASN A 49 6.889 -5.346 -4.831 1.00 0.00 N ATOM 710 CA ASN A 49 5.857 -5.883 -5.710 1.00 0.00 C ATOM 711 C ASN A 49 4.795 -6.630 -4.910 1.00 0.00 C ATOM 712 O ASN A 49 4.301 -7.674 -5.337 1.00 0.00 O ATOM 713 CB ASN A 49 6.480 -6.817 -6.750 1.00 0.00 C ATOM 714 CG ASN A 49 7.343 -6.075 -7.752 1.00 0.00 C ATOM 715 OD1 ASN A 49 8.547 -6.314 -7.848 1.00 0.00 O ATOM 716 ND2 ASN A 49 6.730 -5.167 -8.503 1.00 0.00 N ATOM 0 H ASN A 49 7.182 -4.395 -5.056 1.00 0.00 H new ATOM 0 HA ASN A 49 5.379 -5.047 -6.221 1.00 0.00 H new ATOM 0 HB2 ASN A 49 7.083 -7.570 -6.243 1.00 0.00 H new ATOM 0 HB3 ASN A 49 5.688 -7.347 -7.279 1.00 0.00 H new ATOM 0 HD21 ASN A 49 7.259 -4.635 -9.194 1.00 0.00 H new ATOM 0 HD22 ASN A 49 5.730 -5.002 -8.389 1.00 0.00 H new ATOM 723 N HIS A 50 4.448 -6.088 -3.747 1.00 0.00 N ATOM 724 CA HIS A 50 3.443 -6.702 -2.886 1.00 0.00 C ATOM 725 C HIS A 50 2.107 -5.976 -3.007 1.00 0.00 C ATOM 726 O HIS A 50 1.982 -5.003 -3.753 1.00 0.00 O ATOM 727 CB HIS A 50 3.913 -6.693 -1.431 1.00 0.00 C ATOM 728 CG HIS A 50 4.792 -7.853 -1.078 1.00 0.00 C ATOM 729 ND1 HIS A 50 5.871 -7.930 -0.264 1.00 0.00 N flip ATOM 730 CD2 HIS A 50 4.605 -9.121 -1.585 1.00 0.00 C flip ATOM 731 CE1 HIS A 50 6.310 -9.231 -0.293 1.00 0.00 C flip ATOM 732 NE2 HIS A 50 5.529 -9.929 -1.097 1.00 0.00 N flip ATOM 0 H HIS A 50 4.848 -5.225 -3.379 1.00 0.00 H new ATOM 0 HA HIS A 50 3.305 -7.734 -3.208 1.00 0.00 H new ATOM 0 HB2 HIS A 50 4.454 -5.766 -1.238 1.00 0.00 H new ATOM 0 HB3 HIS A 50 3.042 -6.696 -0.776 1.00 0.00 H new ATOM 0 HD1 HIS A 50 6.281 -7.165 0.271 1.00 0.00 H new ATOM 0 HD2 HIS A 50 3.825 -9.409 -2.274 1.00 0.00 H new ATOM 0 HE1 HIS A 50 7.157 -9.620 0.253 1.00 0.00 H new ATOM 740 N LEU A 51 1.111 -6.454 -2.270 1.00 0.00 N ATOM 741 CA LEU A 51 -0.217 -5.851 -2.295 1.00 0.00 C ATOM 742 C LEU A 51 -0.502 -5.108 -0.994 1.00 0.00 C ATOM 743 O LEU A 51 -0.619 -5.718 0.069 1.00 0.00 O ATOM 744 CB LEU A 51 -1.282 -6.924 -2.527 1.00 0.00 C ATOM 745 CG LEU A 51 -2.726 -6.510 -2.238 1.00 0.00 C ATOM 746 CD1 LEU A 51 -3.132 -5.339 -3.119 1.00 0.00 C ATOM 747 CD2 LEU A 51 -3.669 -7.687 -2.443 1.00 0.00 C ATOM 0 H LEU A 51 1.198 -7.257 -1.648 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.248 -5.134 -3.116 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -1.220 -7.251 -3.565 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.041 -7.787 -1.906 1.00 0.00 H new ATOM 0 HG LEU A 51 -2.792 -6.194 -1.197 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.162 -5.058 -2.899 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.475 -4.491 -2.923 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -3.050 -5.627 -4.167 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.692 -7.375 -2.233 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.600 -8.033 -3.474 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -3.392 -8.497 -1.769 1.00 0.00 H new ATOM 759 N VAL A 52 -0.615 -3.787 -1.085 1.00 0.00 N ATOM 760 CA VAL A 52 -0.890 -2.960 0.084 1.00 0.00 C ATOM 761 C VAL A 52 -1.926 -1.887 -0.232 1.00 0.00 C ATOM 762 O VAL A 52 -2.027 -1.422 -1.368 1.00 0.00 O ATOM 763 CB VAL A 52 0.391 -2.283 0.607 1.00 0.00 C ATOM 764 CG1 VAL A 52 1.092 -3.175 1.620 1.00 0.00 C ATOM 765 CG2 VAL A 52 1.321 -1.940 -0.548 1.00 0.00 C ATOM 0 H VAL A 52 -0.520 -3.266 -1.957 1.00 0.00 H new ATOM 0 HA VAL A 52 -1.282 -3.623 0.855 1.00 0.00 H new ATOM 0 HB VAL A 52 0.113 -1.356 1.108 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.995 -2.680 1.978 1.00 0.00 H new ATOM 0 HG12 VAL A 52 0.425 -3.365 2.461 1.00 0.00 H new ATOM 0 HG13 VAL A 52 1.360 -4.121 1.148 1.00 0.00 H new ATOM 0 HG21 VAL A 52 2.221 -1.462 -0.161 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.594 -2.852 -1.079 1.00 0.00 H new ATOM 0 HG23 VAL A 52 0.815 -1.259 -1.233 1.00 0.00 H new ATOM 775 N CYS A 53 -2.694 -1.498 0.780 1.00 0.00 N ATOM 776 CA CYS A 53 -3.723 -0.479 0.611 1.00 0.00 C ATOM 777 C CYS A 53 -3.100 0.907 0.476 1.00 0.00 C ATOM 778 O CYS A 53 -1.884 1.065 0.583 1.00 0.00 O ATOM 779 CB CYS A 53 -4.691 -0.501 1.796 1.00 0.00 C ATOM 780 SG CYS A 53 -3.917 -0.107 3.397 1.00 0.00 S ATOM 0 H CYS A 53 -2.623 -1.873 1.726 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.272 -0.702 -0.304 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.494 0.211 1.608 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.149 -1.488 1.859 1.00 0.00 H new ATOM 0 HG CYS A 53 -4.816 -0.149 4.335 1.00 0.00 H new ATOM 785 N ARG A 54 -3.942 1.908 0.239 1.00 0.00 N ATOM 786 CA ARG A 54 -3.474 3.280 0.088 1.00 0.00 C ATOM 787 C ARG A 54 -3.196 3.913 1.448 1.00 0.00 C ATOM 788 O ARG A 54 -2.948 5.115 1.546 1.00 0.00 O ATOM 789 CB ARG A 54 -4.507 4.113 -0.672 1.00 0.00 C ATOM 790 CG ARG A 54 -5.883 4.116 -0.025 1.00 0.00 C ATOM 791 CD ARG A 54 -6.045 5.285 0.934 1.00 0.00 C ATOM 792 NE ARG A 54 -6.529 6.485 0.257 1.00 0.00 N ATOM 793 CZ ARG A 54 -7.139 7.486 0.882 1.00 0.00 C ATOM 794 NH1 ARG A 54 -7.338 7.431 2.192 1.00 0.00 N ATOM 795 NH2 ARG A 54 -7.551 8.545 0.197 1.00 0.00 N ATOM 0 H ARG A 54 -4.951 1.794 0.148 1.00 0.00 H new ATOM 0 HA ARG A 54 -2.544 3.259 -0.481 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -4.148 5.140 -0.748 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -4.594 3.729 -1.689 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -6.650 4.169 -0.798 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -6.036 3.180 0.512 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -6.741 5.010 1.726 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -5.088 5.498 1.410 1.00 0.00 H new ATOM 0 HE ARG A 54 -6.391 6.559 -0.751 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -7.022 6.619 2.722 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -7.807 8.201 2.669 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -7.399 8.591 -0.811 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -8.019 9.313 0.678 1.00 0.00 H new ATOM 809 N ASP A 55 -3.239 3.096 2.495 1.00 0.00 N ATOM 810 CA ASP A 55 -2.991 3.575 3.850 1.00 0.00 C ATOM 811 C ASP A 55 -1.678 3.019 4.391 1.00 0.00 C ATOM 812 O ASP A 55 -1.080 3.588 5.305 1.00 0.00 O ATOM 813 CB ASP A 55 -4.146 3.180 4.772 1.00 0.00 C ATOM 814 CG ASP A 55 -4.117 3.930 6.089 1.00 0.00 C ATOM 815 OD1 ASP A 55 -3.019 4.071 6.669 1.00 0.00 O ATOM 816 OD2 ASP A 55 -5.192 4.377 6.540 1.00 0.00 O ATOM 0 H ASP A 55 -3.443 2.099 2.431 1.00 0.00 H new ATOM 0 HA ASP A 55 -2.918 4.662 3.818 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -5.093 3.374 4.267 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -4.102 2.108 4.966 1.00 0.00 H new ATOM 821 N CYS A 56 -1.235 1.903 3.822 1.00 0.00 N ATOM 822 CA CYS A 56 0.007 1.268 4.248 1.00 0.00 C ATOM 823 C CYS A 56 1.139 1.580 3.274 1.00 0.00 C ATOM 824 O CYS A 56 2.115 0.836 3.182 1.00 0.00 O ATOM 825 CB CYS A 56 -0.182 -0.246 4.359 1.00 0.00 C ATOM 826 SG CYS A 56 -1.268 -0.762 5.728 1.00 0.00 S ATOM 0 H CYS A 56 -1.718 1.419 3.065 1.00 0.00 H new ATOM 0 HA CYS A 56 0.273 1.667 5.227 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -0.594 -0.619 3.422 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.794 -0.715 4.487 1.00 0.00 H new ATOM 0 HG CYS A 56 -2.508 -0.713 5.340 1.00 0.00 H new ATOM 831 N ARG A 57 1.001 2.686 2.549 1.00 0.00 N ATOM 832 CA ARG A 57 2.011 3.096 1.582 1.00 0.00 C ATOM 833 C ARG A 57 2.408 4.554 1.795 1.00 0.00 C ATOM 834 O ARG A 57 1.712 5.303 2.482 1.00 0.00 O ATOM 835 CB ARG A 57 1.491 2.902 0.156 1.00 0.00 C ATOM 836 CG ARG A 57 0.016 3.231 -0.004 1.00 0.00 C ATOM 837 CD ARG A 57 -0.193 4.694 -0.362 1.00 0.00 C ATOM 838 NE ARG A 57 0.389 5.029 -1.659 1.00 0.00 N ATOM 839 CZ ARG A 57 -0.028 6.041 -2.412 1.00 0.00 C ATOM 840 NH1 ARG A 57 -1.024 6.813 -1.999 1.00 0.00 N ATOM 841 NH2 ARG A 57 0.552 6.283 -3.580 1.00 0.00 N ATOM 0 H ARG A 57 0.199 3.313 2.614 1.00 0.00 H new ATOM 0 HA ARG A 57 2.892 2.472 1.729 1.00 0.00 H new ATOM 0 HB2 ARG A 57 2.070 3.530 -0.521 1.00 0.00 H new ATOM 0 HB3 ARG A 57 1.659 1.868 -0.145 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -0.416 2.600 -0.780 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -0.511 3.003 0.922 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -1.260 4.915 -0.376 1.00 0.00 H new ATOM 0 HD3 ARG A 57 0.253 5.323 0.409 1.00 0.00 H new ATOM 0 HE ARG A 57 1.157 4.455 -2.006 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -1.472 6.631 -1.101 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -1.342 7.589 -2.579 1.00 0.00 H new ATOM 0 HH21 ARG A 57 1.319 5.692 -3.901 1.00 0.00 H new ATOM 0 HH22 ARG A 57 0.231 7.060 -4.157 1.00 0.00 H new ATOM 855 N ILE A 58 3.530 4.950 1.203 1.00 0.00 N ATOM 856 CA ILE A 58 4.018 6.317 1.329 1.00 0.00 C ATOM 857 C ILE A 58 4.289 6.932 -0.041 1.00 0.00 C ATOM 858 O ILE A 58 4.737 6.248 -0.961 1.00 0.00 O ATOM 859 CB ILE A 58 5.306 6.380 2.171 1.00 0.00 C ATOM 860 CG1 ILE A 58 5.015 5.979 3.618 1.00 0.00 C ATOM 861 CG2 ILE A 58 5.909 7.776 2.113 1.00 0.00 C ATOM 862 CD1 ILE A 58 4.987 4.482 3.837 1.00 0.00 C ATOM 0 H ILE A 58 4.118 4.343 0.631 1.00 0.00 H new ATOM 0 HA ILE A 58 3.237 6.886 1.833 1.00 0.00 H new ATOM 0 HB ILE A 58 6.028 5.676 1.757 1.00 0.00 H new ATOM 0 HG12 ILE A 58 5.772 6.419 4.267 1.00 0.00 H new ATOM 0 HG13 ILE A 58 4.055 6.400 3.917 1.00 0.00 H new ATOM 0 HG21 ILE A 58 6.819 7.805 2.713 1.00 0.00 H new ATOM 0 HG22 ILE A 58 6.148 8.026 1.079 1.00 0.00 H new ATOM 0 HG23 ILE A 58 5.193 8.498 2.505 1.00 0.00 H new ATOM 0 HD11 ILE A 58 4.775 4.272 4.885 1.00 0.00 H new ATOM 0 HD12 ILE A 58 4.211 4.038 3.214 1.00 0.00 H new ATOM 0 HD13 ILE A 58 5.955 4.057 3.570 1.00 0.00 H new ATOM 874 N GLN A 59 4.016 8.226 -0.166 1.00 0.00 N ATOM 875 CA GLN A 59 4.231 8.933 -1.423 1.00 0.00 C ATOM 876 C GLN A 59 5.710 9.244 -1.626 1.00 0.00 C ATOM 877 O GLN A 59 6.370 9.779 -0.735 1.00 0.00 O ATOM 878 CB GLN A 59 3.417 10.228 -1.450 1.00 0.00 C ATOM 879 CG GLN A 59 1.914 10.003 -1.432 1.00 0.00 C ATOM 880 CD GLN A 59 1.499 8.914 -0.463 1.00 0.00 C ATOM 881 OE1 GLN A 59 0.964 7.880 -0.865 1.00 0.00 O ATOM 882 NE2 GLN A 59 1.744 9.140 0.822 1.00 0.00 N ATOM 0 H GLN A 59 3.646 8.806 0.587 1.00 0.00 H new ATOM 0 HA GLN A 59 3.899 8.287 -2.236 1.00 0.00 H new ATOM 0 HB2 GLN A 59 3.695 10.840 -0.592 1.00 0.00 H new ATOM 0 HB3 GLN A 59 3.680 10.794 -2.343 1.00 0.00 H new ATOM 0 HG2 GLN A 59 1.414 10.934 -1.163 1.00 0.00 H new ATOM 0 HG3 GLN A 59 1.578 9.739 -2.435 1.00 0.00 H new ATOM 0 HE21 GLN A 59 2.189 10.011 1.111 1.00 0.00 H new ATOM 0 HE22 GLN A 59 1.487 8.443 1.521 1.00 0.00 H new ATOM 891 N GLU A 60 6.225 8.905 -2.804 1.00 0.00 N ATOM 892 CA GLU A 60 7.627 9.148 -3.123 1.00 0.00 C ATOM 893 C GLU A 60 7.760 10.011 -4.374 1.00 0.00 C ATOM 894 O GLU A 60 6.763 10.470 -4.933 1.00 0.00 O ATOM 895 CB GLU A 60 8.364 7.822 -3.324 1.00 0.00 C ATOM 896 CG GLU A 60 8.131 6.820 -2.206 1.00 0.00 C ATOM 897 CD GLU A 60 9.152 6.942 -1.091 1.00 0.00 C ATOM 898 OE1 GLU A 60 9.549 8.083 -0.774 1.00 0.00 O ATOM 899 OE2 GLU A 60 9.554 5.898 -0.537 1.00 0.00 O ATOM 0 H GLU A 60 5.693 8.462 -3.553 1.00 0.00 H new ATOM 0 HA GLU A 60 8.076 9.682 -2.286 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.047 7.380 -4.269 1.00 0.00 H new ATOM 0 HB3 GLU A 60 9.433 8.019 -3.407 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.132 6.965 -1.796 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.164 5.810 -2.615 1.00 0.00 H new ATOM 938 N THR A 64 6.224 7.735 -7.569 1.00 0.00 N ATOM 939 CA THR A 64 6.289 6.361 -7.086 1.00 0.00 C ATOM 940 C THR A 64 5.809 6.262 -5.643 1.00 0.00 C ATOM 941 O THR A 64 5.601 7.276 -4.977 1.00 0.00 O ATOM 942 CB THR A 64 7.721 5.801 -7.178 1.00 0.00 C ATOM 943 OG1 THR A 64 8.571 6.471 -6.240 1.00 0.00 O ATOM 944 CG2 THR A 64 8.279 5.969 -8.584 1.00 0.00 C ATOM 0 HA THR A 64 5.633 5.770 -7.725 1.00 0.00 H new ATOM 0 HB THR A 64 7.687 4.737 -6.942 1.00 0.00 H new ATOM 0 HG1 THR A 64 8.827 5.848 -5.528 1.00 0.00 H new ATOM 0 HG21 THR A 64 9.291 5.566 -8.624 1.00 0.00 H new ATOM 0 HG22 THR A 64 7.647 5.434 -9.293 1.00 0.00 H new ATOM 0 HG23 THR A 64 8.299 7.027 -8.843 1.00 0.00 H new ATOM 952 N TRP A 65 5.636 5.035 -5.165 1.00 0.00 N ATOM 953 CA TRP A 65 5.180 4.804 -3.799 1.00 0.00 C ATOM 954 C TRP A 65 5.603 3.423 -3.310 1.00 0.00 C ATOM 955 O TRP A 65 5.835 2.516 -4.109 1.00 0.00 O ATOM 956 CB TRP A 65 3.659 4.944 -3.716 1.00 0.00 C ATOM 957 CG TRP A 65 2.922 3.821 -4.379 1.00 0.00 C ATOM 958 CD1 TRP A 65 2.385 3.821 -5.635 1.00 0.00 C ATOM 959 CD2 TRP A 65 2.640 2.533 -3.820 1.00 0.00 C ATOM 960 NE1 TRP A 65 1.786 2.611 -5.890 1.00 0.00 N ATOM 961 CE2 TRP A 65 1.929 1.803 -4.793 1.00 0.00 C ATOM 962 CE3 TRP A 65 2.920 1.925 -2.594 1.00 0.00 C ATOM 963 CZ2 TRP A 65 1.495 0.499 -4.575 1.00 0.00 C ATOM 964 CZ3 TRP A 65 2.488 0.630 -2.378 1.00 0.00 C ATOM 965 CH2 TRP A 65 1.783 -0.072 -3.365 1.00 0.00 C ATOM 0 H TRP A 65 5.805 4.185 -5.703 1.00 0.00 H new ATOM 0 HA TRP A 65 5.642 5.554 -3.157 1.00 0.00 H new ATOM 0 HB2 TRP A 65 3.363 4.995 -2.668 1.00 0.00 H new ATOM 0 HB3 TRP A 65 3.362 5.886 -4.177 1.00 0.00 H new ATOM 0 HD1 TRP A 65 2.425 4.650 -6.326 1.00 0.00 H new ATOM 0 HE1 TRP A 65 1.312 2.356 -6.756 1.00 0.00 H new ATOM 0 HE3 TRP A 65 3.465 2.457 -1.828 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 0.950 -0.043 -5.334 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 2.697 0.151 -1.433 1.00 0.00 H new ATOM 0 HH2 TRP A 65 1.461 -1.084 -3.167 1.00 0.00 H new ATOM 976 N ARG A 66 5.701 3.271 -1.993 1.00 0.00 N ATOM 977 CA ARG A 66 6.098 2.000 -1.399 1.00 0.00 C ATOM 978 C ARG A 66 5.361 1.762 -0.084 1.00 0.00 C ATOM 979 O ARG A 66 4.748 2.675 0.471 1.00 0.00 O ATOM 980 CB ARG A 66 7.609 1.973 -1.162 1.00 0.00 C ATOM 981 CG ARG A 66 8.400 1.420 -2.336 1.00 0.00 C ATOM 982 CD ARG A 66 9.864 1.823 -2.260 1.00 0.00 C ATOM 983 NE ARG A 66 10.038 3.271 -2.342 1.00 0.00 N ATOM 984 CZ ARG A 66 11.187 3.855 -2.664 1.00 0.00 C ATOM 985 NH1 ARG A 66 12.257 3.120 -2.933 1.00 0.00 N ATOM 986 NH2 ARG A 66 11.267 5.179 -2.718 1.00 0.00 N ATOM 0 H ARG A 66 5.511 4.012 -1.318 1.00 0.00 H new ATOM 0 HA ARG A 66 5.833 1.203 -2.094 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.953 2.985 -0.948 1.00 0.00 H new ATOM 0 HB3 ARG A 66 7.819 1.371 -0.278 1.00 0.00 H new ATOM 0 HG2 ARG A 66 8.321 0.333 -2.350 1.00 0.00 H new ATOM 0 HG3 ARG A 66 7.970 1.783 -3.269 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.292 1.459 -1.326 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.414 1.345 -3.071 1.00 0.00 H new ATOM 0 HE ARG A 66 9.234 3.866 -2.141 1.00 0.00 H new ATOM 0 HH11 ARG A 66 12.200 2.102 -2.893 1.00 0.00 H new ATOM 0 HH12 ARG A 66 13.137 3.572 -3.180 1.00 0.00 H new ATOM 0 HH21 ARG A 66 10.446 5.748 -2.512 1.00 0.00 H new ATOM 0 HH22 ARG A 66 12.149 5.627 -2.965 1.00 0.00 H new ATOM 1000 N CYS A 67 5.425 0.530 0.409 1.00 0.00 N ATOM 1001 CA CYS A 67 4.764 0.170 1.658 1.00 0.00 C ATOM 1002 C CYS A 67 5.533 0.718 2.857 1.00 0.00 C ATOM 1003 O CYS A 67 6.742 0.939 2.786 1.00 0.00 O ATOM 1004 CB CYS A 67 4.635 -1.350 1.772 1.00 0.00 C ATOM 1005 SG CYS A 67 6.228 -2.234 1.758 1.00 0.00 S ATOM 0 H CYS A 67 5.928 -0.237 -0.038 1.00 0.00 H new ATOM 0 HA CYS A 67 3.768 0.612 1.654 1.00 0.00 H new ATOM 0 HB2 CYS A 67 4.106 -1.591 2.694 1.00 0.00 H new ATOM 0 HB3 CYS A 67 4.022 -1.715 0.948 1.00 0.00 H new ATOM 0 HG CYS A 67 6.234 -3.102 0.790 1.00 0.00 H new ATOM 1010 N LYS A 68 4.822 0.933 3.959 1.00 0.00 N ATOM 1011 CA LYS A 68 5.436 1.453 5.176 1.00 0.00 C ATOM 1012 C LYS A 68 6.755 0.744 5.466 1.00 0.00 C ATOM 1013 O LYS A 68 7.734 1.373 5.867 1.00 0.00 O ATOM 1014 CB LYS A 68 4.484 1.287 6.363 1.00 0.00 C ATOM 1015 CG LYS A 68 3.062 1.735 6.069 1.00 0.00 C ATOM 1016 CD LYS A 68 2.347 2.184 7.332 1.00 0.00 C ATOM 1017 CE LYS A 68 2.727 3.607 7.712 1.00 0.00 C ATOM 1018 NZ LYS A 68 1.978 4.080 8.909 1.00 0.00 N ATOM 0 H LYS A 68 3.820 0.755 4.035 1.00 0.00 H new ATOM 0 HA LYS A 68 5.639 2.513 5.026 1.00 0.00 H new ATOM 0 HB2 LYS A 68 4.471 0.239 6.664 1.00 0.00 H new ATOM 0 HB3 LYS A 68 4.868 1.857 7.209 1.00 0.00 H new ATOM 0 HG2 LYS A 68 3.079 2.553 5.349 1.00 0.00 H new ATOM 0 HG3 LYS A 68 2.509 0.916 5.608 1.00 0.00 H new ATOM 0 HD2 LYS A 68 1.269 2.122 7.183 1.00 0.00 H new ATOM 0 HD3 LYS A 68 2.595 1.509 8.151 1.00 0.00 H new ATOM 0 HE2 LYS A 68 3.798 3.656 7.911 1.00 0.00 H new ATOM 0 HE3 LYS A 68 2.528 4.273 6.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 2.265 5.054 9.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 0.957 4.057 8.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 2.188 3.460 9.717 1.00 0.00 H new ATOM 1032 N VAL A 69 6.774 -0.569 5.259 1.00 0.00 N ATOM 1033 CA VAL A 69 7.973 -1.363 5.496 1.00 0.00 C ATOM 1034 C VAL A 69 9.109 -0.931 4.575 1.00 0.00 C ATOM 1035 O VAL A 69 10.259 -0.815 5.001 1.00 0.00 O ATOM 1036 CB VAL A 69 7.702 -2.865 5.289 1.00 0.00 C ATOM 1037 CG1 VAL A 69 8.967 -3.674 5.533 1.00 0.00 C ATOM 1038 CG2 VAL A 69 6.576 -3.333 6.198 1.00 0.00 C ATOM 0 H VAL A 69 5.972 -1.105 4.928 1.00 0.00 H new ATOM 0 HA VAL A 69 8.265 -1.194 6.532 1.00 0.00 H new ATOM 0 HB VAL A 69 7.393 -3.022 4.256 1.00 0.00 H new ATOM 0 HG11 VAL A 69 8.757 -4.733 5.382 1.00 0.00 H new ATOM 0 HG12 VAL A 69 9.743 -3.355 4.837 1.00 0.00 H new ATOM 0 HG13 VAL A 69 9.310 -3.514 6.555 1.00 0.00 H new ATOM 0 HG21 VAL A 69 6.398 -4.396 6.039 1.00 0.00 H new ATOM 0 HG22 VAL A 69 6.854 -3.164 7.238 1.00 0.00 H new ATOM 0 HG23 VAL A 69 5.668 -2.775 5.970 1.00 0.00 H new ATOM 1048 N CYS A 70 8.779 -0.693 3.310 1.00 0.00 N ATOM 1049 CA CYS A 70 9.771 -0.273 2.327 1.00 0.00 C ATOM 1050 C CYS A 70 10.275 1.135 2.630 1.00 0.00 C ATOM 1051 O CYS A 70 11.426 1.321 3.027 1.00 0.00 O ATOM 1052 CB CYS A 70 9.175 -0.321 0.919 1.00 0.00 C ATOM 1053 SG CYS A 70 9.414 -1.912 0.064 1.00 0.00 S ATOM 0 H CYS A 70 7.832 -0.784 2.941 1.00 0.00 H new ATOM 0 HA CYS A 70 10.615 -0.961 2.382 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.107 -0.111 0.981 1.00 0.00 H new ATOM 0 HB3 CYS A 70 9.622 0.472 0.320 1.00 0.00 H new ATOM 0 HG CYS A 70 8.400 -2.689 0.302 1.00 0.00 H new ATOM 1058 N SER A 71 9.406 2.122 2.440 1.00 0.00 N ATOM 1059 CA SER A 71 9.764 3.514 2.690 1.00 0.00 C ATOM 1060 C SER A 71 10.287 3.693 4.112 1.00 0.00 C ATOM 1061 O SER A 71 11.306 4.348 4.333 1.00 0.00 O ATOM 1062 CB SER A 71 8.555 4.422 2.461 1.00 0.00 C ATOM 1063 OG SER A 71 8.956 5.770 2.286 1.00 0.00 O ATOM 0 H SER A 71 8.449 1.984 2.114 1.00 0.00 H new ATOM 0 HA SER A 71 10.555 3.791 1.993 1.00 0.00 H new ATOM 0 HB2 SER A 71 8.005 4.086 1.582 1.00 0.00 H new ATOM 0 HB3 SER A 71 7.875 4.349 3.310 1.00 0.00 H new ATOM 0 HG SER A 71 9.202 5.919 1.349 1.00 0.00 H new