USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 410 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 44 GLN : amide:sc= -0.299 X(o=-3.7,f=-3.9) USER MOD Set 1.2: A 46 HIS :FLIP no HE2:sc= -3.4 F(o=-4.4!,f=-3.7) USER MOD Single : A 25 THR OG1 : rot 180:sc=-0.00933 USER MOD Single : A 28 GLN :FLIP amide:sc= -2.33 F(o=-3.8!,f=-2.3) USER MOD Single : A 29 LYS NZ :NH3+ 175:sc= -0.184 (180deg=-0.241) USER MOD Single : A 31 LYS NZ :NH3+ -129:sc= -0.329 (180deg=-3.35!) USER MOD Single : A 32 MET CE :methyl -134:sc= -1.99 (180deg=-6.13!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.0132 X(o=-0.013,f=-0.036) USER MOD Single : A 55 CYS SG : rot 180:sc= -0.338 USER MOD Single : A 58 THR OG1 : rot -148:sc= 1.37 USER MOD Single : A 63 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 MET CE :methyl -176:sc= -6.61! (180deg=-7.14!) USER MOD Single : A 70 HIS :FLIP no HD1:sc= -0.148 F(o=-0.76,f=-0.15) USER MOD Single : A 71 ASN : amide:sc=-0.00522 X(o=-0.0052,f=0) USER MOD Single : A 72 ASN : amide:sc= -0.761! K(o=-0.76!,f=-1.7) USER MOD Single : A 73 LYS NZ :NH3+ -125:sc= 0.745 (180deg=-1.12!) USER MOD ----------------------------------------------------------------- ATOM 326 N THR A 25 3.234 -5.591 -1.494 1.00 0.00 N ATOM 327 CA THR A 25 2.601 -6.224 -0.349 1.00 0.00 C ATOM 328 C THR A 25 1.899 -5.178 0.519 1.00 0.00 C ATOM 329 O THR A 25 2.308 -4.018 0.552 1.00 0.00 O ATOM 330 CB THR A 25 3.670 -7.019 0.403 1.00 0.00 C ATOM 331 OG1 THR A 25 2.959 -7.627 1.478 1.00 0.00 O ATOM 332 CG2 THR A 25 4.693 -6.116 1.095 1.00 0.00 C ATOM 0 HA THR A 25 1.820 -6.917 -0.662 1.00 0.00 H new ATOM 0 HB THR A 25 4.184 -7.683 -0.292 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.577 -8.164 2.017 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.429 -6.731 1.614 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.196 -5.499 0.351 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.184 -5.474 1.814 1.00 0.00 H new ATOM 340 N ALA A 26 0.854 -5.625 1.200 1.00 0.00 N ATOM 341 CA ALA A 26 0.092 -4.742 2.066 1.00 0.00 C ATOM 342 C ALA A 26 1.050 -3.800 2.798 1.00 0.00 C ATOM 343 O ALA A 26 0.950 -2.581 2.665 1.00 0.00 O ATOM 344 CB ALA A 26 -0.754 -5.577 3.029 1.00 0.00 C ATOM 0 H ALA A 26 0.517 -6.587 1.169 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.591 -4.127 1.481 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.326 -4.915 3.679 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.438 -6.207 2.460 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.102 -6.206 3.635 1.00 0.00 H new ATOM 350 N GLU A 27 1.957 -4.401 3.554 1.00 0.00 N ATOM 351 CA GLU A 27 2.932 -3.631 4.307 1.00 0.00 C ATOM 352 C GLU A 27 3.409 -2.431 3.486 1.00 0.00 C ATOM 353 O GLU A 27 3.306 -1.289 3.932 1.00 0.00 O ATOM 354 CB GLU A 27 4.112 -4.507 4.733 1.00 0.00 C ATOM 355 CG GLU A 27 4.267 -4.516 6.255 1.00 0.00 C ATOM 356 CD GLU A 27 4.981 -5.784 6.726 1.00 0.00 C ATOM 357 OE1 GLU A 27 4.265 -6.778 6.979 1.00 0.00 O ATOM 358 OE2 GLU A 27 6.226 -5.732 6.823 1.00 0.00 O ATOM 0 H GLU A 27 2.037 -5.412 3.661 1.00 0.00 H new ATOM 0 HA GLU A 27 2.452 -3.260 5.212 1.00 0.00 H new ATOM 0 HB2 GLU A 27 3.962 -5.525 4.373 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.028 -4.138 4.273 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.830 -3.638 6.572 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.285 -4.451 6.724 1.00 0.00 H new ATOM 365 N GLN A 28 3.922 -2.731 2.302 1.00 0.00 N ATOM 366 CA GLN A 28 4.415 -1.690 1.415 1.00 0.00 C ATOM 367 C GLN A 28 3.339 -0.625 1.197 1.00 0.00 C ATOM 368 O GLN A 28 3.561 0.553 1.475 1.00 0.00 O ATOM 369 CB GLN A 28 4.880 -2.281 0.082 1.00 0.00 C ATOM 370 CG GLN A 28 6.376 -2.042 -0.132 1.00 0.00 C ATOM 371 CD GLN A 28 6.880 -2.790 -1.367 1.00 0.00 C ATOM 372 OE1 GLN A 28 8.186 -2.663 -1.581 1.00 0.00 O flip ATOM 373 NE2 GLN A 28 6.132 -3.439 -2.080 1.00 0.00 N flip ATOM 0 H GLN A 28 4.007 -3.679 1.936 1.00 0.00 H new ATOM 0 HA GLN A 28 5.277 -1.217 1.885 1.00 0.00 H new ATOM 0 HB2 GLN A 28 4.673 -3.351 0.062 1.00 0.00 H new ATOM 0 HB3 GLN A 28 4.316 -1.832 -0.735 1.00 0.00 H new ATOM 0 HG2 GLN A 28 6.564 -0.975 -0.247 1.00 0.00 H new ATOM 0 HG3 GLN A 28 6.930 -2.370 0.748 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.138 -3.495 -1.859 1.00 0.00 H new ATOM 0 HE22 GLN A 28 6.501 -3.925 -2.897 1.00 0.00 H new ATOM 382 N LYS A 29 2.196 -1.076 0.700 1.00 0.00 N ATOM 383 CA LYS A 29 1.085 -0.176 0.442 1.00 0.00 C ATOM 384 C LYS A 29 0.825 0.676 1.685 1.00 0.00 C ATOM 385 O LYS A 29 0.689 1.895 1.589 1.00 0.00 O ATOM 386 CB LYS A 29 -0.140 -0.960 -0.034 1.00 0.00 C ATOM 387 CG LYS A 29 0.126 -1.625 -1.386 1.00 0.00 C ATOM 388 CD LYS A 29 0.199 -3.147 -1.244 1.00 0.00 C ATOM 389 CE LYS A 29 -1.053 -3.811 -1.821 1.00 0.00 C ATOM 390 NZ LYS A 29 -1.895 -4.360 -0.735 1.00 0.00 N ATOM 0 H LYS A 29 2.016 -2.053 0.469 1.00 0.00 H new ATOM 0 HA LYS A 29 1.331 0.510 -0.369 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.400 -1.719 0.704 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -0.996 -0.290 -0.116 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -0.665 -1.359 -2.088 1.00 0.00 H new ATOM 0 HG3 LYS A 29 1.061 -1.250 -1.802 1.00 0.00 H new ATOM 0 HD2 LYS A 29 1.084 -3.522 -1.758 1.00 0.00 H new ATOM 0 HD3 LYS A 29 0.305 -3.413 -0.192 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -1.623 -3.084 -2.400 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -0.766 -4.609 -2.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -2.780 -4.732 -1.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -1.384 -5.127 -0.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -2.114 -3.608 -0.051 1.00 0.00 H new ATOM 404 N GLU A 30 0.763 0.002 2.824 1.00 0.00 N ATOM 405 CA GLU A 30 0.522 0.682 4.085 1.00 0.00 C ATOM 406 C GLU A 30 1.631 1.699 4.360 1.00 0.00 C ATOM 407 O GLU A 30 1.354 2.866 4.636 1.00 0.00 O ATOM 408 CB GLU A 30 0.400 -0.320 5.234 1.00 0.00 C ATOM 409 CG GLU A 30 -0.826 -1.218 5.051 1.00 0.00 C ATOM 410 CD GLU A 30 -1.215 -1.891 6.369 1.00 0.00 C ATOM 411 OE1 GLU A 30 -1.240 -1.169 7.389 1.00 0.00 O ATOM 412 OE2 GLU A 30 -1.478 -3.112 6.326 1.00 0.00 O ATOM 0 H GLU A 30 0.876 -1.009 2.900 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.425 1.217 4.011 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.300 -0.933 5.284 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.326 0.215 6.181 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.663 -0.626 4.680 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.615 -1.978 4.299 1.00 0.00 H new ATOM 419 N LYS A 31 2.864 1.220 4.276 1.00 0.00 N ATOM 420 CA LYS A 31 4.016 2.073 4.512 1.00 0.00 C ATOM 421 C LYS A 31 3.921 3.311 3.618 1.00 0.00 C ATOM 422 O LYS A 31 4.047 4.437 4.095 1.00 0.00 O ATOM 423 CB LYS A 31 5.313 1.283 4.333 1.00 0.00 C ATOM 424 CG LYS A 31 5.627 0.454 5.581 1.00 0.00 C ATOM 425 CD LYS A 31 5.535 -1.043 5.282 1.00 0.00 C ATOM 426 CE LYS A 31 6.739 -1.792 5.856 1.00 0.00 C ATOM 427 NZ LYS A 31 7.389 -2.610 4.807 1.00 0.00 N ATOM 0 H LYS A 31 3.090 0.252 4.048 1.00 0.00 H new ATOM 0 HA LYS A 31 4.024 2.425 5.544 1.00 0.00 H new ATOM 0 HB2 LYS A 31 5.226 0.626 3.468 1.00 0.00 H new ATOM 0 HB3 LYS A 31 6.136 1.969 4.131 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.627 0.696 5.940 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.930 0.713 6.379 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.615 -1.446 5.706 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.485 -1.200 4.205 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.455 -1.080 6.267 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.418 -2.432 6.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.508 -3.584 5.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.796 -2.614 3.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.321 -2.207 4.580 1.00 0.00 H new ATOM 441 N MET A 32 3.700 3.059 2.336 1.00 0.00 N ATOM 442 CA MET A 32 3.587 4.139 1.370 1.00 0.00 C ATOM 443 C MET A 32 2.434 5.078 1.730 1.00 0.00 C ATOM 444 O MET A 32 2.615 6.293 1.794 1.00 0.00 O ATOM 445 CB MET A 32 3.354 3.554 -0.025 1.00 0.00 C ATOM 446 CG MET A 32 4.606 2.840 -0.536 1.00 0.00 C ATOM 447 SD MET A 32 4.144 1.383 -1.459 1.00 0.00 S ATOM 448 CE MET A 32 4.312 2.005 -3.124 1.00 0.00 C ATOM 0 H MET A 32 3.596 2.123 1.944 1.00 0.00 H new ATOM 0 HA MET A 32 4.514 4.712 1.383 1.00 0.00 H new ATOM 0 HB2 MET A 32 2.519 2.854 0.005 1.00 0.00 H new ATOM 0 HB3 MET A 32 3.078 4.351 -0.716 1.00 0.00 H new ATOM 0 HG2 MET A 32 5.186 3.513 -1.168 1.00 0.00 H new ATOM 0 HG3 MET A 32 5.244 2.562 0.303 1.00 0.00 H new ATOM 0 HE1 MET A 32 3.441 1.714 -3.711 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.387 3.092 -3.100 1.00 0.00 H new ATOM 0 HE3 MET A 32 5.211 1.589 -3.579 1.00 0.00 H new ATOM 458 N LEU A 33 1.273 4.479 1.955 1.00 0.00 N ATOM 459 CA LEU A 33 0.091 5.247 2.306 1.00 0.00 C ATOM 460 C LEU A 33 0.470 6.318 3.330 1.00 0.00 C ATOM 461 O LEU A 33 0.069 7.474 3.201 1.00 0.00 O ATOM 462 CB LEU A 33 -1.031 4.318 2.775 1.00 0.00 C ATOM 463 CG LEU A 33 -2.095 3.972 1.731 1.00 0.00 C ATOM 464 CD1 LEU A 33 -3.113 5.105 1.589 1.00 0.00 C ATOM 465 CD2 LEU A 33 -1.451 3.609 0.391 1.00 0.00 C ATOM 0 H LEU A 33 1.126 3.471 1.901 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.300 5.766 1.431 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.583 3.390 3.130 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.525 4.780 3.629 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.638 3.092 2.076 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -3.858 4.833 0.841 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -3.605 5.274 2.547 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -2.602 6.016 1.278 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -2.229 3.367 -0.333 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.867 4.454 0.027 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.798 2.746 0.523 1.00 0.00 H new ATOM 477 N ALA A 34 1.237 5.896 4.325 1.00 0.00 N ATOM 478 CA ALA A 34 1.674 6.806 5.370 1.00 0.00 C ATOM 479 C ALA A 34 2.850 7.639 4.857 1.00 0.00 C ATOM 480 O ALA A 34 2.781 8.867 4.832 1.00 0.00 O ATOM 481 CB ALA A 34 2.030 6.007 6.626 1.00 0.00 C ATOM 0 H ALA A 34 1.567 4.936 4.429 1.00 0.00 H new ATOM 0 HA ALA A 34 0.874 7.496 5.637 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.358 6.689 7.410 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.154 5.456 6.967 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.832 5.306 6.396 1.00 0.00 H new ATOM 487 N PHE A 35 3.902 6.938 4.459 1.00 0.00 N ATOM 488 CA PHE A 35 5.091 7.598 3.948 1.00 0.00 C ATOM 489 C PHE A 35 4.720 8.808 3.088 1.00 0.00 C ATOM 490 O PHE A 35 5.222 9.909 3.309 1.00 0.00 O ATOM 491 CB PHE A 35 5.830 6.578 3.079 1.00 0.00 C ATOM 492 CG PHE A 35 7.273 6.968 2.753 1.00 0.00 C ATOM 493 CD1 PHE A 35 8.049 7.556 3.702 1.00 0.00 C ATOM 494 CD2 PHE A 35 7.779 6.726 1.514 1.00 0.00 C ATOM 495 CE1 PHE A 35 9.389 7.918 3.399 1.00 0.00 C ATOM 496 CE2 PHE A 35 9.118 7.088 1.211 1.00 0.00 C ATOM 497 CZ PHE A 35 9.895 7.676 2.160 1.00 0.00 C ATOM 0 H PHE A 35 3.955 5.920 4.480 1.00 0.00 H new ATOM 0 HA PHE A 35 5.706 7.949 4.776 1.00 0.00 H new ATOM 0 HB2 PHE A 35 5.831 5.615 3.589 1.00 0.00 H new ATOM 0 HB3 PHE A 35 5.281 6.445 2.147 1.00 0.00 H new ATOM 0 HD1 PHE A 35 7.647 7.748 4.686 1.00 0.00 H new ATOM 0 HD2 PHE A 35 7.162 6.258 0.761 1.00 0.00 H new ATOM 0 HE1 PHE A 35 10.006 8.385 4.152 1.00 0.00 H new ATOM 0 HE2 PHE A 35 9.520 6.896 0.227 1.00 0.00 H new ATOM 0 HZ PHE A 35 10.914 7.951 1.930 1.00 0.00 H new ATOM 507 N ALA A 36 3.842 8.563 2.126 1.00 0.00 N ATOM 508 CA ALA A 36 3.398 9.619 1.232 1.00 0.00 C ATOM 509 C ALA A 36 2.674 10.696 2.042 1.00 0.00 C ATOM 510 O ALA A 36 2.909 11.888 1.848 1.00 0.00 O ATOM 511 CB ALA A 36 2.514 9.021 0.136 1.00 0.00 C ATOM 0 H ALA A 36 3.426 7.649 1.946 1.00 0.00 H new ATOM 0 HA ALA A 36 4.250 10.091 0.743 1.00 0.00 H new ATOM 0 HB1 ALA A 36 2.181 9.813 -0.535 1.00 0.00 H new ATOM 0 HB2 ALA A 36 3.084 8.283 -0.429 1.00 0.00 H new ATOM 0 HB3 ALA A 36 1.647 8.541 0.590 1.00 0.00 H new ATOM 517 N GLU A 37 1.807 10.238 2.934 1.00 0.00 N ATOM 518 CA GLU A 37 1.048 11.148 3.775 1.00 0.00 C ATOM 519 C GLU A 37 1.991 12.088 4.528 1.00 0.00 C ATOM 520 O GLU A 37 1.643 13.237 4.798 1.00 0.00 O ATOM 521 CB GLU A 37 0.151 10.377 4.746 1.00 0.00 C ATOM 522 CG GLU A 37 -1.312 10.429 4.300 1.00 0.00 C ATOM 523 CD GLU A 37 -1.943 11.779 4.647 1.00 0.00 C ATOM 524 OE1 GLU A 37 -1.475 12.388 5.633 1.00 0.00 O ATOM 525 OE2 GLU A 37 -2.879 12.172 3.918 1.00 0.00 O ATOM 0 H GLU A 37 1.614 9.249 3.092 1.00 0.00 H new ATOM 0 HA GLU A 37 0.403 11.750 3.135 1.00 0.00 H new ATOM 0 HB2 GLU A 37 0.480 9.340 4.805 1.00 0.00 H new ATOM 0 HB3 GLU A 37 0.245 10.799 5.747 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -1.374 10.260 3.225 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -1.872 9.627 4.782 1.00 0.00 H new ATOM 532 N ARG A 38 3.166 11.565 4.846 1.00 0.00 N ATOM 533 CA ARG A 38 4.162 12.343 5.563 1.00 0.00 C ATOM 534 C ARG A 38 4.786 13.389 4.636 1.00 0.00 C ATOM 535 O ARG A 38 4.860 14.566 4.984 1.00 0.00 O ATOM 536 CB ARG A 38 5.266 11.444 6.122 1.00 0.00 C ATOM 537 CG ARG A 38 4.709 10.075 6.519 1.00 0.00 C ATOM 538 CD ARG A 38 5.513 9.470 7.672 1.00 0.00 C ATOM 539 NE ARG A 38 6.654 8.692 7.139 1.00 0.00 N ATOM 540 CZ ARG A 38 7.298 7.737 7.824 1.00 0.00 C ATOM 541 NH1 ARG A 38 6.916 7.436 9.073 1.00 0.00 N ATOM 542 NH2 ARG A 38 8.323 7.083 7.260 1.00 0.00 N ATOM 0 H ARG A 38 3.451 10.612 4.620 1.00 0.00 H new ATOM 0 HA ARG A 38 3.660 12.840 6.393 1.00 0.00 H new ATOM 0 HB2 ARG A 38 6.051 11.319 5.376 1.00 0.00 H new ATOM 0 HB3 ARG A 38 5.723 11.920 6.989 1.00 0.00 H new ATOM 0 HG2 ARG A 38 3.664 10.175 6.812 1.00 0.00 H new ATOM 0 HG3 ARG A 38 4.736 9.404 5.660 1.00 0.00 H new ATOM 0 HD2 ARG A 38 5.876 10.261 8.328 1.00 0.00 H new ATOM 0 HD3 ARG A 38 4.872 8.826 8.274 1.00 0.00 H new ATOM 0 HE ARG A 38 6.970 8.896 6.191 1.00 0.00 H new ATOM 0 HH11 ARG A 38 6.136 7.934 9.502 1.00 0.00 H new ATOM 0 HH12 ARG A 38 7.406 6.709 9.595 1.00 0.00 H new ATOM 0 HH21 ARG A 38 8.613 7.312 6.309 1.00 0.00 H new ATOM 0 HH22 ARG A 38 8.813 6.356 7.781 1.00 0.00 H new ATOM 556 N LEU A 39 5.220 12.921 3.475 1.00 0.00 N ATOM 557 CA LEU A 39 5.835 13.800 2.496 1.00 0.00 C ATOM 558 C LEU A 39 4.754 14.664 1.842 1.00 0.00 C ATOM 559 O LEU A 39 5.064 15.628 1.144 1.00 0.00 O ATOM 560 CB LEU A 39 6.665 12.992 1.496 1.00 0.00 C ATOM 561 CG LEU A 39 7.399 11.775 2.063 1.00 0.00 C ATOM 562 CD1 LEU A 39 7.075 10.516 1.257 1.00 0.00 C ATOM 563 CD2 LEU A 39 8.905 12.032 2.145 1.00 0.00 C ATOM 0 H LEU A 39 5.158 11.943 3.190 1.00 0.00 H new ATOM 0 HA LEU A 39 6.536 14.479 2.981 1.00 0.00 H new ATOM 0 HB2 LEU A 39 6.006 12.654 0.696 1.00 0.00 H new ATOM 0 HB3 LEU A 39 7.401 13.657 1.043 1.00 0.00 H new ATOM 0 HG LEU A 39 7.046 11.606 3.080 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.609 9.665 1.680 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.002 10.326 1.294 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.382 10.658 0.221 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.403 11.151 2.551 1.00 0.00 H new ATOM 0 HD22 LEU A 39 9.293 12.241 1.148 1.00 0.00 H new ATOM 0 HD23 LEU A 39 9.093 12.887 2.794 1.00 0.00 H new ATOM 575 N GLY A 40 3.509 14.286 2.091 1.00 0.00 N ATOM 576 CA GLY A 40 2.381 15.013 1.535 1.00 0.00 C ATOM 577 C GLY A 40 2.085 14.557 0.105 1.00 0.00 C ATOM 578 O GLY A 40 1.554 15.322 -0.698 1.00 0.00 O ATOM 0 H GLY A 40 3.257 13.485 2.671 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.501 14.858 2.159 1.00 0.00 H new ATOM 0 HA3 GLY A 40 2.593 16.082 1.543 1.00 0.00 H new ATOM 582 N TRP A 41 2.442 13.311 -0.170 1.00 0.00 N ATOM 583 CA TRP A 41 2.221 12.743 -1.489 1.00 0.00 C ATOM 584 C TRP A 41 3.120 13.486 -2.480 1.00 0.00 C ATOM 585 O TRP A 41 2.775 13.624 -3.653 1.00 0.00 O ATOM 586 CB TRP A 41 0.740 12.797 -1.869 1.00 0.00 C ATOM 587 CG TRP A 41 -0.156 11.906 -1.005 1.00 0.00 C ATOM 588 CD1 TRP A 41 -0.928 12.268 0.029 1.00 0.00 C ATOM 589 CD2 TRP A 41 -0.343 10.482 -1.144 1.00 0.00 C ATOM 590 NE1 TRP A 41 -1.596 11.186 0.564 1.00 0.00 N ATOM 591 CE2 TRP A 41 -1.229 10.065 -0.172 1.00 0.00 C ATOM 592 CE3 TRP A 41 0.217 9.576 -2.062 1.00 0.00 C ATOM 593 CZ2 TRP A 41 -1.633 8.733 -0.023 1.00 0.00 C ATOM 594 CZ3 TRP A 41 -0.196 8.249 -1.900 1.00 0.00 C ATOM 595 CH2 TRP A 41 -1.087 7.813 -0.926 1.00 0.00 C ATOM 0 H TRP A 41 2.883 12.679 0.498 1.00 0.00 H new ATOM 0 HA TRP A 41 2.486 11.686 -1.503 1.00 0.00 H new ATOM 0 HB2 TRP A 41 0.393 13.827 -1.792 1.00 0.00 H new ATOM 0 HB3 TRP A 41 0.632 12.501 -2.912 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -1.016 13.280 0.397 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -2.241 11.205 1.354 1.00 0.00 H new ATOM 0 HE3 TRP A 41 0.911 9.880 -2.831 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -2.328 8.432 0.747 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 0.206 7.512 -2.579 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -1.357 6.769 -0.866 1.00 0.00 H new ATOM 606 N ARG A 42 4.254 13.945 -1.972 1.00 0.00 N ATOM 607 CA ARG A 42 5.204 14.670 -2.798 1.00 0.00 C ATOM 608 C ARG A 42 6.636 14.366 -2.352 1.00 0.00 C ATOM 609 O ARG A 42 6.887 14.145 -1.168 1.00 0.00 O ATOM 610 CB ARG A 42 4.962 16.179 -2.721 1.00 0.00 C ATOM 611 CG ARG A 42 5.026 16.671 -1.273 1.00 0.00 C ATOM 612 CD ARG A 42 5.082 18.199 -1.215 1.00 0.00 C ATOM 613 NE ARG A 42 3.784 18.735 -0.748 1.00 0.00 N ATOM 614 CZ ARG A 42 3.631 19.935 -0.171 1.00 0.00 C ATOM 615 NH1 ARG A 42 4.693 20.731 0.011 1.00 0.00 N ATOM 616 NH2 ARG A 42 2.415 20.339 0.222 1.00 0.00 N ATOM 0 H ARG A 42 4.536 13.829 -0.999 1.00 0.00 H new ATOM 0 HA ARG A 42 5.064 14.344 -3.828 1.00 0.00 H new ATOM 0 HB2 ARG A 42 5.708 16.702 -3.320 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.987 16.417 -3.147 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.154 16.314 -0.725 1.00 0.00 H new ATOM 0 HG3 ARG A 42 5.904 16.252 -0.781 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.879 18.517 -0.543 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.317 18.600 -2.201 1.00 0.00 H new ATOM 0 HE ARG A 42 2.954 18.155 -0.873 1.00 0.00 H new ATOM 0 HH11 ARG A 42 5.618 20.424 -0.290 1.00 0.00 H new ATOM 0 HH12 ARG A 42 4.577 21.644 0.450 1.00 0.00 H new ATOM 0 HH21 ARG A 42 1.606 19.733 0.082 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.298 21.252 0.661 1.00 0.00 H new ATOM 630 N ILE A 43 7.537 14.366 -3.323 1.00 0.00 N ATOM 631 CA ILE A 43 8.937 14.094 -3.044 1.00 0.00 C ATOM 632 C ILE A 43 9.787 15.272 -3.524 1.00 0.00 C ATOM 633 O ILE A 43 9.772 15.611 -4.706 1.00 0.00 O ATOM 634 CB ILE A 43 9.352 12.750 -3.648 1.00 0.00 C ATOM 635 CG1 ILE A 43 8.612 11.594 -2.971 1.00 0.00 C ATOM 636 CG2 ILE A 43 10.870 12.570 -3.594 1.00 0.00 C ATOM 637 CD1 ILE A 43 8.712 10.316 -3.807 1.00 0.00 C ATOM 0 H ILE A 43 7.325 14.550 -4.304 1.00 0.00 H new ATOM 0 HA ILE A 43 9.100 14.000 -1.970 1.00 0.00 H new ATOM 0 HB ILE A 43 9.065 12.744 -4.700 1.00 0.00 H new ATOM 0 HG12 ILE A 43 9.032 11.419 -1.980 1.00 0.00 H new ATOM 0 HG13 ILE A 43 7.564 11.860 -2.831 1.00 0.00 H new ATOM 0 HG21 ILE A 43 11.138 11.607 -4.029 1.00 0.00 H new ATOM 0 HG22 ILE A 43 11.351 13.370 -4.157 1.00 0.00 H new ATOM 0 HG23 ILE A 43 11.204 12.605 -2.557 1.00 0.00 H new ATOM 0 HD11 ILE A 43 8.178 9.510 -3.304 1.00 0.00 H new ATOM 0 HD12 ILE A 43 8.270 10.488 -4.788 1.00 0.00 H new ATOM 0 HD13 ILE A 43 9.760 10.039 -3.925 1.00 0.00 H new ATOM 649 N GLN A 44 10.507 15.863 -2.582 1.00 0.00 N ATOM 650 CA GLN A 44 11.362 16.996 -2.894 1.00 0.00 C ATOM 651 C GLN A 44 12.819 16.544 -3.016 1.00 0.00 C ATOM 652 O GLN A 44 13.090 15.412 -3.413 1.00 0.00 O ATOM 653 CB GLN A 44 11.216 18.099 -1.844 1.00 0.00 C ATOM 654 CG GLN A 44 9.771 18.198 -1.351 1.00 0.00 C ATOM 655 CD GLN A 44 9.445 19.621 -0.892 1.00 0.00 C ATOM 656 OE1 GLN A 44 10.301 20.371 -0.453 1.00 0.00 O ATOM 657 NE2 GLN A 44 8.162 19.950 -1.018 1.00 0.00 N ATOM 0 H GLN A 44 10.516 15.579 -1.602 1.00 0.00 H new ATOM 0 HA GLN A 44 11.049 17.409 -3.853 1.00 0.00 H new ATOM 0 HB2 GLN A 44 11.878 17.895 -1.002 1.00 0.00 H new ATOM 0 HB3 GLN A 44 11.525 19.054 -2.269 1.00 0.00 H new ATOM 0 HG2 GLN A 44 9.090 17.904 -2.149 1.00 0.00 H new ATOM 0 HG3 GLN A 44 9.615 17.502 -0.527 1.00 0.00 H new ATOM 0 HE21 GLN A 44 7.497 19.274 -1.393 1.00 0.00 H new ATOM 0 HE22 GLN A 44 7.844 20.878 -0.739 1.00 0.00 H new ATOM 666 N LYS A 45 13.718 17.453 -2.667 1.00 0.00 N ATOM 667 CA LYS A 45 15.140 17.162 -2.732 1.00 0.00 C ATOM 668 C LYS A 45 15.604 16.606 -1.385 1.00 0.00 C ATOM 669 O LYS A 45 16.547 15.818 -1.327 1.00 0.00 O ATOM 670 CB LYS A 45 15.919 18.397 -3.189 1.00 0.00 C ATOM 671 CG LYS A 45 17.338 18.022 -3.621 1.00 0.00 C ATOM 672 CD LYS A 45 18.331 19.127 -3.259 1.00 0.00 C ATOM 673 CE LYS A 45 18.608 19.145 -1.754 1.00 0.00 C ATOM 674 NZ LYS A 45 19.834 18.376 -1.443 1.00 0.00 N ATOM 0 H LYS A 45 13.489 18.391 -2.338 1.00 0.00 H new ATOM 0 HA LYS A 45 15.338 16.394 -3.480 1.00 0.00 H new ATOM 0 HB2 LYS A 45 15.397 18.874 -4.018 1.00 0.00 H new ATOM 0 HB3 LYS A 45 15.962 19.125 -2.378 1.00 0.00 H new ATOM 0 HG2 LYS A 45 17.634 17.090 -3.140 1.00 0.00 H new ATOM 0 HG3 LYS A 45 17.360 17.846 -4.697 1.00 0.00 H new ATOM 0 HD2 LYS A 45 19.264 18.975 -3.802 1.00 0.00 H new ATOM 0 HD3 LYS A 45 17.935 20.093 -3.571 1.00 0.00 H new ATOM 0 HE2 LYS A 45 18.720 20.174 -1.411 1.00 0.00 H new ATOM 0 HE3 LYS A 45 17.760 18.721 -1.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 20.007 18.399 -0.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 19.713 17.390 -1.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 20.644 18.798 -1.940 1.00 0.00 H new ATOM 688 N HIS A 46 14.921 17.038 -0.335 1.00 0.00 N ATOM 689 CA HIS A 46 15.252 16.593 1.008 1.00 0.00 C ATOM 690 C HIS A 46 14.650 15.208 1.253 1.00 0.00 C ATOM 691 O HIS A 46 15.163 14.438 2.064 1.00 0.00 O ATOM 692 CB HIS A 46 14.808 17.624 2.047 1.00 0.00 C ATOM 693 CG HIS A 46 13.310 17.756 2.180 1.00 0.00 C ATOM 694 ND1 HIS A 46 12.443 17.209 3.080 1.00 0.00 N flip ATOM 695 CD2 HIS A 46 12.545 18.525 1.320 1.00 0.00 C flip ATOM 696 CE1 HIS A 46 11.217 17.622 2.787 1.00 0.00 C flip ATOM 697 NE2 HIS A 46 11.278 18.437 1.695 1.00 0.00 N flip ATOM 0 H HIS A 46 14.140 17.692 -0.387 1.00 0.00 H new ATOM 0 HA HIS A 46 16.334 16.504 1.109 1.00 0.00 H new ATOM 0 HB2 HIS A 46 15.226 17.351 3.016 1.00 0.00 H new ATOM 0 HB3 HIS A 46 15.226 18.595 1.782 1.00 0.00 H new ATOM 0 HD1 HIS A 46 12.695 16.587 3.848 1.00 0.00 H new ATOM 0 HD2 HIS A 46 12.918 19.099 0.485 1.00 0.00 H new ATOM 0 HE1 HIS A 46 10.319 17.357 3.324 1.00 0.00 H new ATOM 705 N ASP A 47 13.570 14.932 0.536 1.00 0.00 N ATOM 706 CA ASP A 47 12.893 13.653 0.665 1.00 0.00 C ATOM 707 C ASP A 47 13.676 12.586 -0.102 1.00 0.00 C ATOM 708 O ASP A 47 13.478 11.391 0.112 1.00 0.00 O ATOM 709 CB ASP A 47 11.481 13.716 0.078 1.00 0.00 C ATOM 710 CG ASP A 47 10.600 14.836 0.634 1.00 0.00 C ATOM 711 OD1 ASP A 47 11.056 15.998 0.577 1.00 0.00 O ATOM 712 OD2 ASP A 47 9.489 14.505 1.103 1.00 0.00 O ATOM 0 H ASP A 47 13.147 15.572 -0.136 1.00 0.00 H new ATOM 0 HA ASP A 47 12.833 13.409 1.726 1.00 0.00 H new ATOM 0 HB2 ASP A 47 11.558 13.837 -1.003 1.00 0.00 H new ATOM 0 HB3 ASP A 47 10.986 12.762 0.258 1.00 0.00 H new ATOM 717 N ASP A 48 14.550 13.056 -0.981 1.00 0.00 N ATOM 718 CA ASP A 48 15.364 12.157 -1.781 1.00 0.00 C ATOM 719 C ASP A 48 15.974 11.086 -0.875 1.00 0.00 C ATOM 720 O ASP A 48 16.012 9.910 -1.236 1.00 0.00 O ATOM 721 CB ASP A 48 16.510 12.910 -2.460 1.00 0.00 C ATOM 722 CG ASP A 48 17.085 12.227 -3.703 1.00 0.00 C ATOM 723 OD1 ASP A 48 17.359 11.011 -3.606 1.00 0.00 O ATOM 724 OD2 ASP A 48 17.239 12.936 -4.720 1.00 0.00 O ATOM 0 H ASP A 48 14.712 14.048 -1.156 1.00 0.00 H new ATOM 0 HA ASP A 48 14.725 11.710 -2.542 1.00 0.00 H new ATOM 0 HB2 ASP A 48 16.157 13.903 -2.740 1.00 0.00 H new ATOM 0 HB3 ASP A 48 17.313 13.049 -1.736 1.00 0.00 H new ATOM 729 N VAL A 49 16.437 11.530 0.285 1.00 0.00 N ATOM 730 CA VAL A 49 17.043 10.623 1.245 1.00 0.00 C ATOM 731 C VAL A 49 15.959 9.730 1.851 1.00 0.00 C ATOM 732 O VAL A 49 15.958 8.518 1.639 1.00 0.00 O ATOM 733 CB VAL A 49 17.819 11.419 2.297 1.00 0.00 C ATOM 734 CG1 VAL A 49 18.459 10.486 3.327 1.00 0.00 C ATOM 735 CG2 VAL A 49 18.871 12.315 1.641 1.00 0.00 C ATOM 0 H VAL A 49 16.405 12.505 0.581 1.00 0.00 H new ATOM 0 HA VAL A 49 17.764 9.970 0.752 1.00 0.00 H new ATOM 0 HB VAL A 49 17.111 12.062 2.820 1.00 0.00 H new ATOM 0 HG11 VAL A 49 19.004 11.076 4.063 1.00 0.00 H new ATOM 0 HG12 VAL A 49 17.682 9.909 3.828 1.00 0.00 H new ATOM 0 HG13 VAL A 49 19.148 9.807 2.824 1.00 0.00 H new ATOM 0 HG21 VAL A 49 19.408 12.869 2.411 1.00 0.00 H new ATOM 0 HG22 VAL A 49 19.574 11.700 1.080 1.00 0.00 H new ATOM 0 HG23 VAL A 49 18.382 13.015 0.964 1.00 0.00 H new ATOM 745 N ALA A 50 15.062 10.362 2.594 1.00 0.00 N ATOM 746 CA ALA A 50 13.975 9.640 3.232 1.00 0.00 C ATOM 747 C ALA A 50 13.410 8.608 2.254 1.00 0.00 C ATOM 748 O ALA A 50 12.964 7.538 2.664 1.00 0.00 O ATOM 749 CB ALA A 50 12.913 10.632 3.710 1.00 0.00 C ATOM 0 H ALA A 50 15.066 11.367 2.768 1.00 0.00 H new ATOM 0 HA ALA A 50 14.336 9.101 4.108 1.00 0.00 H new ATOM 0 HB1 ALA A 50 12.098 10.090 4.189 1.00 0.00 H new ATOM 0 HB2 ALA A 50 13.357 11.324 4.425 1.00 0.00 H new ATOM 0 HB3 ALA A 50 12.526 11.190 2.857 1.00 0.00 H new ATOM 755 N VAL A 51 13.449 8.966 0.979 1.00 0.00 N ATOM 756 CA VAL A 51 12.946 8.085 -0.062 1.00 0.00 C ATOM 757 C VAL A 51 13.807 6.822 -0.114 1.00 0.00 C ATOM 758 O VAL A 51 13.285 5.709 -0.093 1.00 0.00 O ATOM 759 CB VAL A 51 12.894 8.829 -1.398 1.00 0.00 C ATOM 760 CG1 VAL A 51 12.869 7.847 -2.571 1.00 0.00 C ATOM 761 CG2 VAL A 51 11.695 9.778 -1.451 1.00 0.00 C ATOM 0 H VAL A 51 13.821 9.854 0.643 1.00 0.00 H new ATOM 0 HA VAL A 51 11.925 7.774 0.161 1.00 0.00 H new ATOM 0 HB VAL A 51 13.800 9.429 -1.483 1.00 0.00 H new ATOM 0 HG11 VAL A 51 12.832 8.401 -3.509 1.00 0.00 H new ATOM 0 HG12 VAL A 51 13.768 7.231 -2.549 1.00 0.00 H new ATOM 0 HG13 VAL A 51 11.989 7.208 -2.492 1.00 0.00 H new ATOM 0 HG21 VAL A 51 11.682 10.294 -2.411 1.00 0.00 H new ATOM 0 HG22 VAL A 51 10.774 9.207 -1.333 1.00 0.00 H new ATOM 0 HG23 VAL A 51 11.774 10.510 -0.647 1.00 0.00 H new ATOM 771 N GLU A 52 15.113 7.037 -0.181 1.00 0.00 N ATOM 772 CA GLU A 52 16.052 5.929 -0.236 1.00 0.00 C ATOM 773 C GLU A 52 15.953 5.085 1.036 1.00 0.00 C ATOM 774 O GLU A 52 15.942 3.857 0.971 1.00 0.00 O ATOM 775 CB GLU A 52 17.481 6.432 -0.451 1.00 0.00 C ATOM 776 CG GLU A 52 18.233 6.531 0.878 1.00 0.00 C ATOM 777 CD GLU A 52 19.642 7.091 0.670 1.00 0.00 C ATOM 778 OE1 GLU A 52 19.893 7.596 -0.446 1.00 0.00 O ATOM 779 OE2 GLU A 52 20.435 7.002 1.632 1.00 0.00 O ATOM 0 H GLU A 52 15.543 7.962 -0.198 1.00 0.00 H new ATOM 0 HA GLU A 52 15.792 5.299 -1.087 1.00 0.00 H new ATOM 0 HB2 GLU A 52 18.011 5.757 -1.123 1.00 0.00 H new ATOM 0 HB3 GLU A 52 17.458 7.409 -0.934 1.00 0.00 H new ATOM 0 HG2 GLU A 52 17.681 7.172 1.566 1.00 0.00 H new ATOM 0 HG3 GLU A 52 18.294 5.546 1.340 1.00 0.00 H new ATOM 786 N GLN A 53 15.884 5.778 2.163 1.00 0.00 N ATOM 787 CA GLN A 53 15.786 5.108 3.449 1.00 0.00 C ATOM 788 C GLN A 53 14.537 4.225 3.494 1.00 0.00 C ATOM 789 O GLN A 53 14.533 3.182 4.145 1.00 0.00 O ATOM 790 CB GLN A 53 15.784 6.120 4.596 1.00 0.00 C ATOM 791 CG GLN A 53 17.192 6.312 5.161 1.00 0.00 C ATOM 792 CD GLN A 53 17.207 6.115 6.678 1.00 0.00 C ATOM 793 OE1 GLN A 53 16.828 5.079 7.199 1.00 0.00 O ATOM 794 NE2 GLN A 53 17.664 7.165 7.356 1.00 0.00 N ATOM 0 H GLN A 53 15.894 6.797 2.213 1.00 0.00 H new ATOM 0 HA GLN A 53 16.662 4.471 3.572 1.00 0.00 H new ATOM 0 HB2 GLN A 53 15.397 7.076 4.242 1.00 0.00 H new ATOM 0 HB3 GLN A 53 15.115 5.778 5.386 1.00 0.00 H new ATOM 0 HG2 GLN A 53 17.875 5.604 4.692 1.00 0.00 H new ATOM 0 HG3 GLN A 53 17.552 7.311 4.917 1.00 0.00 H new ATOM 0 HE21 GLN A 53 17.966 8.002 6.857 1.00 0.00 H new ATOM 0 HE22 GLN A 53 17.713 7.133 8.374 1.00 0.00 H new ATOM 803 N PHE A 54 13.507 4.676 2.793 1.00 0.00 N ATOM 804 CA PHE A 54 12.255 3.940 2.744 1.00 0.00 C ATOM 805 C PHE A 54 12.384 2.696 1.862 1.00 0.00 C ATOM 806 O PHE A 54 11.873 1.632 2.206 1.00 0.00 O ATOM 807 CB PHE A 54 11.210 4.876 2.136 1.00 0.00 C ATOM 808 CG PHE A 54 9.795 4.293 2.105 1.00 0.00 C ATOM 809 CD1 PHE A 54 8.994 4.395 3.200 1.00 0.00 C ATOM 810 CD2 PHE A 54 9.339 3.673 0.984 1.00 0.00 C ATOM 811 CE1 PHE A 54 7.681 3.855 3.171 1.00 0.00 C ATOM 812 CE2 PHE A 54 8.027 3.132 0.956 1.00 0.00 C ATOM 813 CZ PHE A 54 7.225 3.234 2.050 1.00 0.00 C ATOM 0 H PHE A 54 13.514 5.542 2.254 1.00 0.00 H new ATOM 0 HA PHE A 54 11.975 3.614 3.746 1.00 0.00 H new ATOM 0 HB2 PHE A 54 11.196 5.806 2.704 1.00 0.00 H new ATOM 0 HB3 PHE A 54 11.511 5.128 1.119 1.00 0.00 H new ATOM 0 HD1 PHE A 54 9.357 4.886 4.091 1.00 0.00 H new ATOM 0 HD2 PHE A 54 9.975 3.592 0.115 1.00 0.00 H new ATOM 0 HE1 PHE A 54 7.044 3.937 4.039 1.00 0.00 H new ATOM 0 HE2 PHE A 54 7.665 2.639 0.066 1.00 0.00 H new ATOM 0 HZ PHE A 54 6.227 2.822 2.029 1.00 0.00 H new ATOM 823 N CYS A 55 13.070 2.873 0.742 1.00 0.00 N ATOM 824 CA CYS A 55 13.272 1.778 -0.192 1.00 0.00 C ATOM 825 C CYS A 55 14.084 0.690 0.513 1.00 0.00 C ATOM 826 O CYS A 55 13.737 -0.489 0.448 1.00 0.00 O ATOM 827 CB CYS A 55 13.949 2.251 -1.480 1.00 0.00 C ATOM 828 SG CYS A 55 14.372 0.813 -2.529 1.00 0.00 S ATOM 0 H CYS A 55 13.493 3.758 0.460 1.00 0.00 H new ATOM 0 HA CYS A 55 12.307 1.372 -0.495 1.00 0.00 H new ATOM 0 HB2 CYS A 55 13.286 2.925 -2.023 1.00 0.00 H new ATOM 0 HB3 CYS A 55 14.851 2.815 -1.241 1.00 0.00 H new ATOM 0 HG CYS A 55 14.944 1.226 -3.621 1.00 0.00 H new ATOM 834 N ALA A 56 15.149 1.123 1.171 1.00 0.00 N ATOM 835 CA ALA A 56 16.013 0.200 1.887 1.00 0.00 C ATOM 836 C ALA A 56 15.157 -0.723 2.757 1.00 0.00 C ATOM 837 O ALA A 56 15.570 -1.835 3.083 1.00 0.00 O ATOM 838 CB ALA A 56 17.036 0.989 2.706 1.00 0.00 C ATOM 0 H ALA A 56 15.433 2.101 1.223 1.00 0.00 H new ATOM 0 HA ALA A 56 16.568 -0.426 1.188 1.00 0.00 H new ATOM 0 HB1 ALA A 56 17.684 0.297 3.243 1.00 0.00 H new ATOM 0 HB2 ALA A 56 17.638 1.606 2.039 1.00 0.00 H new ATOM 0 HB3 ALA A 56 16.516 1.627 3.420 1.00 0.00 H new ATOM 844 N GLU A 57 13.979 -0.228 3.108 1.00 0.00 N ATOM 845 CA GLU A 57 13.061 -0.994 3.934 1.00 0.00 C ATOM 846 C GLU A 57 12.047 -1.730 3.057 1.00 0.00 C ATOM 847 O GLU A 57 12.132 -2.946 2.890 1.00 0.00 O ATOM 848 CB GLU A 57 12.356 -0.093 4.950 1.00 0.00 C ATOM 849 CG GLU A 57 12.648 -0.548 6.381 1.00 0.00 C ATOM 850 CD GLU A 57 11.506 -0.161 7.323 1.00 0.00 C ATOM 851 OE1 GLU A 57 10.342 -0.311 6.896 1.00 0.00 O ATOM 852 OE2 GLU A 57 11.825 0.277 8.450 1.00 0.00 O ATOM 0 H GLU A 57 13.639 0.694 2.835 1.00 0.00 H new ATOM 0 HA GLU A 57 13.635 -1.734 4.491 1.00 0.00 H new ATOM 0 HB2 GLU A 57 12.685 0.938 4.818 1.00 0.00 H new ATOM 0 HB3 GLU A 57 11.281 -0.109 4.772 1.00 0.00 H new ATOM 0 HG2 GLU A 57 12.790 -1.628 6.401 1.00 0.00 H new ATOM 0 HG3 GLU A 57 13.578 -0.097 6.727 1.00 0.00 H new ATOM 859 N THR A 58 11.110 -0.962 2.519 1.00 0.00 N ATOM 860 CA THR A 58 10.080 -1.527 1.663 1.00 0.00 C ATOM 861 C THR A 58 10.706 -2.138 0.408 1.00 0.00 C ATOM 862 O THR A 58 10.464 -3.302 0.093 1.00 0.00 O ATOM 863 CB THR A 58 9.061 -0.426 1.361 1.00 0.00 C ATOM 864 OG1 THR A 58 9.860 0.693 0.987 1.00 0.00 O ATOM 865 CG2 THR A 58 8.321 0.047 2.613 1.00 0.00 C ATOM 0 H THR A 58 11.043 0.046 2.659 1.00 0.00 H new ATOM 0 HA THR A 58 9.558 -2.346 2.158 1.00 0.00 H new ATOM 0 HB THR A 58 8.340 -0.790 0.629 1.00 0.00 H new ATOM 0 HG1 THR A 58 9.409 1.521 1.255 1.00 0.00 H new ATOM 0 HG21 THR A 58 7.610 0.828 2.342 1.00 0.00 H new ATOM 0 HG22 THR A 58 7.786 -0.792 3.058 1.00 0.00 H new ATOM 0 HG23 THR A 58 9.038 0.442 3.332 1.00 0.00 H new ATOM 873 N GLY A 59 11.497 -1.324 -0.276 1.00 0.00 N ATOM 874 CA GLY A 59 12.159 -1.770 -1.490 1.00 0.00 C ATOM 875 C GLY A 59 11.582 -1.066 -2.720 1.00 0.00 C ATOM 876 O GLY A 59 12.005 -1.326 -3.845 1.00 0.00 O ATOM 0 H GLY A 59 11.694 -0.359 -0.013 1.00 0.00 H new ATOM 0 HA2 GLY A 59 13.228 -1.570 -1.420 1.00 0.00 H new ATOM 0 HA3 GLY A 59 12.043 -2.849 -1.596 1.00 0.00 H new ATOM 880 N VAL A 60 10.624 -0.187 -2.463 1.00 0.00 N ATOM 881 CA VAL A 60 9.984 0.556 -3.535 1.00 0.00 C ATOM 882 C VAL A 60 10.963 1.595 -4.085 1.00 0.00 C ATOM 883 O VAL A 60 11.640 2.281 -3.321 1.00 0.00 O ATOM 884 CB VAL A 60 8.676 1.174 -3.035 1.00 0.00 C ATOM 885 CG1 VAL A 60 7.993 1.981 -4.141 1.00 0.00 C ATOM 886 CG2 VAL A 60 7.738 0.099 -2.483 1.00 0.00 C ATOM 0 H VAL A 60 10.276 0.027 -1.528 1.00 0.00 H new ATOM 0 HA VAL A 60 9.721 -0.110 -4.357 1.00 0.00 H new ATOM 0 HB VAL A 60 8.918 1.858 -2.222 1.00 0.00 H new ATOM 0 HG11 VAL A 60 7.066 2.409 -3.759 1.00 0.00 H new ATOM 0 HG12 VAL A 60 8.655 2.782 -4.469 1.00 0.00 H new ATOM 0 HG13 VAL A 60 7.770 1.327 -4.984 1.00 0.00 H new ATOM 0 HG21 VAL A 60 6.816 0.565 -2.134 1.00 0.00 H new ATOM 0 HG22 VAL A 60 7.507 -0.620 -3.269 1.00 0.00 H new ATOM 0 HG23 VAL A 60 8.222 -0.414 -1.652 1.00 0.00 H new ATOM 896 N ARG A 61 11.008 1.678 -5.407 1.00 0.00 N ATOM 897 CA ARG A 61 11.893 2.621 -6.068 1.00 0.00 C ATOM 898 C ARG A 61 11.299 4.031 -6.019 1.00 0.00 C ATOM 899 O ARG A 61 10.090 4.193 -5.862 1.00 0.00 O ATOM 900 CB ARG A 61 12.130 2.225 -7.527 1.00 0.00 C ATOM 901 CG ARG A 61 12.751 0.830 -7.622 1.00 0.00 C ATOM 902 CD ARG A 61 11.710 -0.254 -7.337 1.00 0.00 C ATOM 903 NE ARG A 61 12.063 -1.497 -8.060 1.00 0.00 N ATOM 904 CZ ARG A 61 11.257 -2.563 -8.157 1.00 0.00 C ATOM 905 NH1 ARG A 61 10.049 -2.546 -7.578 1.00 0.00 N ATOM 906 NH2 ARG A 61 11.660 -3.648 -8.833 1.00 0.00 N ATOM 0 H ARG A 61 10.445 1.107 -6.038 1.00 0.00 H new ATOM 0 HA ARG A 61 12.847 2.606 -5.540 1.00 0.00 H new ATOM 0 HB2 ARG A 61 11.186 2.244 -8.071 1.00 0.00 H new ATOM 0 HB3 ARG A 61 12.787 2.953 -8.003 1.00 0.00 H new ATOM 0 HG2 ARG A 61 13.172 0.682 -8.617 1.00 0.00 H new ATOM 0 HG3 ARG A 61 13.574 0.745 -6.912 1.00 0.00 H new ATOM 0 HD2 ARG A 61 11.659 -0.448 -6.266 1.00 0.00 H new ATOM 0 HD3 ARG A 61 10.722 0.088 -7.646 1.00 0.00 H new ATOM 0 HE ARG A 61 12.976 -1.545 -8.512 1.00 0.00 H new ATOM 0 HH11 ARG A 61 9.742 -1.721 -7.063 1.00 0.00 H new ATOM 0 HH12 ARG A 61 9.436 -3.358 -7.653 1.00 0.00 H new ATOM 0 HH21 ARG A 61 12.580 -3.662 -9.273 1.00 0.00 H new ATOM 0 HH22 ARG A 61 11.047 -4.460 -8.907 1.00 0.00 H new ATOM 920 N ARG A 62 12.177 5.013 -6.157 1.00 0.00 N ATOM 921 CA ARG A 62 11.755 6.403 -6.130 1.00 0.00 C ATOM 922 C ARG A 62 10.762 6.678 -7.262 1.00 0.00 C ATOM 923 O ARG A 62 9.803 7.426 -7.083 1.00 0.00 O ATOM 924 CB ARG A 62 12.952 7.345 -6.271 1.00 0.00 C ATOM 925 CG ARG A 62 12.494 8.802 -6.373 1.00 0.00 C ATOM 926 CD ARG A 62 13.635 9.703 -6.853 1.00 0.00 C ATOM 927 NE ARG A 62 13.295 10.292 -8.167 1.00 0.00 N ATOM 928 CZ ARG A 62 14.132 11.048 -8.890 1.00 0.00 C ATOM 929 NH1 ARG A 62 15.363 11.312 -8.431 1.00 0.00 N ATOM 930 NH2 ARG A 62 13.738 11.541 -10.073 1.00 0.00 N ATOM 0 H ARG A 62 13.179 4.874 -6.288 1.00 0.00 H new ATOM 0 HA ARG A 62 11.275 6.585 -5.168 1.00 0.00 H new ATOM 0 HB2 ARG A 62 13.615 7.228 -5.414 1.00 0.00 H new ATOM 0 HB3 ARG A 62 13.527 7.078 -7.158 1.00 0.00 H new ATOM 0 HG2 ARG A 62 11.653 8.875 -7.063 1.00 0.00 H new ATOM 0 HG3 ARG A 62 12.140 9.145 -5.401 1.00 0.00 H new ATOM 0 HD2 ARG A 62 13.815 10.495 -6.126 1.00 0.00 H new ATOM 0 HD3 ARG A 62 14.557 9.126 -6.931 1.00 0.00 H new ATOM 0 HE ARG A 62 12.365 10.111 -8.546 1.00 0.00 H new ATOM 0 HH11 ARG A 62 15.663 10.937 -7.531 1.00 0.00 H new ATOM 0 HH12 ARG A 62 16.000 11.888 -8.982 1.00 0.00 H new ATOM 0 HH21 ARG A 62 12.801 11.340 -10.423 1.00 0.00 H new ATOM 0 HH22 ARG A 62 14.375 12.117 -10.623 1.00 0.00 H new ATOM 944 N GLN A 63 11.028 6.058 -8.402 1.00 0.00 N ATOM 945 CA GLN A 63 10.170 6.226 -9.563 1.00 0.00 C ATOM 946 C GLN A 63 8.838 5.505 -9.347 1.00 0.00 C ATOM 947 O GLN A 63 7.777 6.053 -9.642 1.00 0.00 O ATOM 948 CB GLN A 63 10.863 5.729 -10.834 1.00 0.00 C ATOM 949 CG GLN A 63 10.644 4.227 -11.025 1.00 0.00 C ATOM 950 CD GLN A 63 11.367 3.724 -12.277 1.00 0.00 C ATOM 951 OE1 GLN A 63 12.240 4.376 -12.826 1.00 0.00 O ATOM 952 NE2 GLN A 63 10.956 2.530 -12.695 1.00 0.00 N ATOM 0 H GLN A 63 11.825 5.439 -8.547 1.00 0.00 H new ATOM 0 HA GLN A 63 9.969 7.290 -9.691 1.00 0.00 H new ATOM 0 HB2 GLN A 63 10.477 6.269 -11.698 1.00 0.00 H new ATOM 0 HB3 GLN A 63 11.931 5.940 -10.777 1.00 0.00 H new ATOM 0 HG2 GLN A 63 11.007 3.688 -10.150 1.00 0.00 H new ATOM 0 HG3 GLN A 63 9.577 4.019 -11.108 1.00 0.00 H new ATOM 0 HE21 GLN A 63 10.220 2.038 -12.188 1.00 0.00 H new ATOM 0 HE22 GLN A 63 11.377 2.107 -13.522 1.00 0.00 H new ATOM 961 N VAL A 64 8.936 4.288 -8.835 1.00 0.00 N ATOM 962 CA VAL A 64 7.752 3.486 -8.576 1.00 0.00 C ATOM 963 C VAL A 64 6.946 4.126 -7.444 1.00 0.00 C ATOM 964 O VAL A 64 5.722 4.217 -7.523 1.00 0.00 O ATOM 965 CB VAL A 64 8.153 2.040 -8.281 1.00 0.00 C ATOM 966 CG1 VAL A 64 6.920 1.167 -8.040 1.00 0.00 C ATOM 967 CG2 VAL A 64 9.017 1.470 -9.408 1.00 0.00 C ATOM 0 H VAL A 64 9.818 3.837 -8.592 1.00 0.00 H new ATOM 0 HA VAL A 64 7.110 3.457 -9.457 1.00 0.00 H new ATOM 0 HB VAL A 64 8.749 2.037 -7.368 1.00 0.00 H new ATOM 0 HG11 VAL A 64 7.234 0.144 -7.833 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.360 1.555 -7.189 1.00 0.00 H new ATOM 0 HG13 VAL A 64 6.286 1.180 -8.927 1.00 0.00 H new ATOM 0 HG21 VAL A 64 9.288 0.441 -9.173 1.00 0.00 H new ATOM 0 HG22 VAL A 64 8.457 1.494 -10.343 1.00 0.00 H new ATOM 0 HG23 VAL A 64 9.922 2.069 -9.512 1.00 0.00 H new ATOM 977 N LEU A 65 7.665 4.553 -6.416 1.00 0.00 N ATOM 978 CA LEU A 65 7.032 5.181 -5.269 1.00 0.00 C ATOM 979 C LEU A 65 6.396 6.503 -5.704 1.00 0.00 C ATOM 980 O LEU A 65 5.227 6.757 -5.418 1.00 0.00 O ATOM 981 CB LEU A 65 8.032 5.328 -4.120 1.00 0.00 C ATOM 982 CG LEU A 65 7.627 6.287 -2.998 1.00 0.00 C ATOM 983 CD1 LEU A 65 6.378 5.785 -2.271 1.00 0.00 C ATOM 984 CD2 LEU A 65 8.792 6.529 -2.037 1.00 0.00 C ATOM 0 H LEU A 65 8.680 4.476 -6.354 1.00 0.00 H new ATOM 0 HA LEU A 65 6.229 4.552 -4.884 1.00 0.00 H new ATOM 0 HB2 LEU A 65 8.203 4.343 -3.685 1.00 0.00 H new ATOM 0 HB3 LEU A 65 8.983 5.664 -4.533 1.00 0.00 H new ATOM 0 HG LEU A 65 7.374 7.248 -3.445 1.00 0.00 H new ATOM 0 HD11 LEU A 65 6.112 6.485 -1.479 1.00 0.00 H new ATOM 0 HD12 LEU A 65 5.552 5.707 -2.978 1.00 0.00 H new ATOM 0 HD13 LEU A 65 6.579 4.805 -1.837 1.00 0.00 H new ATOM 0 HD21 LEU A 65 8.478 7.214 -1.249 1.00 0.00 H new ATOM 0 HD22 LEU A 65 9.100 5.582 -1.593 1.00 0.00 H new ATOM 0 HD23 LEU A 65 9.630 6.964 -2.583 1.00 0.00 H new ATOM 996 N LYS A 66 7.194 7.311 -6.387 1.00 0.00 N ATOM 997 CA LYS A 66 6.723 8.600 -6.864 1.00 0.00 C ATOM 998 C LYS A 66 5.527 8.389 -7.795 1.00 0.00 C ATOM 999 O LYS A 66 4.472 8.991 -7.602 1.00 0.00 O ATOM 1000 CB LYS A 66 7.869 9.385 -7.504 1.00 0.00 C ATOM 1001 CG LYS A 66 7.416 10.791 -7.902 1.00 0.00 C ATOM 1002 CD LYS A 66 7.182 10.886 -9.411 1.00 0.00 C ATOM 1003 CE LYS A 66 8.339 11.612 -10.101 1.00 0.00 C ATOM 1004 NZ LYS A 66 7.838 12.777 -10.865 1.00 0.00 N ATOM 0 H LYS A 66 8.164 7.098 -6.621 1.00 0.00 H new ATOM 0 HA LYS A 66 6.375 9.210 -6.031 1.00 0.00 H new ATOM 0 HB2 LYS A 66 8.703 9.452 -6.806 1.00 0.00 H new ATOM 0 HB3 LYS A 66 8.232 8.853 -8.384 1.00 0.00 H new ATOM 0 HG2 LYS A 66 6.498 11.045 -7.372 1.00 0.00 H new ATOM 0 HG3 LYS A 66 8.170 11.518 -7.601 1.00 0.00 H new ATOM 0 HD2 LYS A 66 7.075 9.885 -9.830 1.00 0.00 H new ATOM 0 HD3 LYS A 66 6.249 11.415 -9.605 1.00 0.00 H new ATOM 0 HE2 LYS A 66 9.064 11.942 -9.357 1.00 0.00 H new ATOM 0 HE3 LYS A 66 8.859 10.927 -10.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 8.636 13.258 -11.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 7.163 12.454 -11.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 7.363 13.438 -10.218 1.00 0.00 H new ATOM 1018 N ILE A 67 5.732 7.532 -8.784 1.00 0.00 N ATOM 1019 CA ILE A 67 4.684 7.234 -9.745 1.00 0.00 C ATOM 1020 C ILE A 67 3.476 6.648 -9.011 1.00 0.00 C ATOM 1021 O ILE A 67 2.334 6.867 -9.414 1.00 0.00 O ATOM 1022 CB ILE A 67 5.220 6.335 -10.862 1.00 0.00 C ATOM 1023 CG1 ILE A 67 6.374 7.012 -11.604 1.00 0.00 C ATOM 1024 CG2 ILE A 67 4.098 5.912 -11.811 1.00 0.00 C ATOM 1025 CD1 ILE A 67 7.298 5.974 -12.244 1.00 0.00 C ATOM 0 H ILE A 67 6.608 7.034 -8.941 1.00 0.00 H new ATOM 0 HA ILE A 67 4.347 8.147 -10.236 1.00 0.00 H new ATOM 0 HB ILE A 67 5.617 5.427 -10.409 1.00 0.00 H new ATOM 0 HG12 ILE A 67 5.978 7.675 -12.373 1.00 0.00 H new ATOM 0 HG13 ILE A 67 6.943 7.632 -10.911 1.00 0.00 H new ATOM 0 HG21 ILE A 67 4.506 5.274 -12.595 1.00 0.00 H new ATOM 0 HG22 ILE A 67 3.339 5.363 -11.255 1.00 0.00 H new ATOM 0 HG23 ILE A 67 3.649 6.797 -12.261 1.00 0.00 H new ATOM 0 HD11 ILE A 67 8.110 6.482 -12.765 1.00 0.00 H new ATOM 0 HD12 ILE A 67 7.712 5.328 -11.469 1.00 0.00 H new ATOM 0 HD13 ILE A 67 6.732 5.372 -12.954 1.00 0.00 H new ATOM 1037 N TRP A 68 3.769 5.915 -7.947 1.00 0.00 N ATOM 1038 CA TRP A 68 2.721 5.297 -7.153 1.00 0.00 C ATOM 1039 C TRP A 68 1.855 6.411 -6.562 1.00 0.00 C ATOM 1040 O TRP A 68 0.629 6.315 -6.563 1.00 0.00 O ATOM 1041 CB TRP A 68 3.314 4.372 -6.087 1.00 0.00 C ATOM 1042 CG TRP A 68 2.276 3.771 -5.138 1.00 0.00 C ATOM 1043 CD1 TRP A 68 1.572 2.642 -5.294 1.00 0.00 C ATOM 1044 CD2 TRP A 68 1.852 4.316 -3.871 1.00 0.00 C ATOM 1045 NE1 TRP A 68 0.728 2.420 -4.225 1.00 0.00 N ATOM 1046 CE2 TRP A 68 0.904 3.471 -3.332 1.00 0.00 C ATOM 1047 CE3 TRP A 68 2.257 5.485 -3.202 1.00 0.00 C ATOM 1048 CZ2 TRP A 68 0.280 3.704 -2.100 1.00 0.00 C ATOM 1049 CZ3 TRP A 68 1.624 5.704 -1.972 1.00 0.00 C ATOM 1050 CH2 TRP A 68 0.668 4.863 -1.416 1.00 0.00 C ATOM 0 H TRP A 68 4.717 5.735 -7.616 1.00 0.00 H new ATOM 0 HA TRP A 68 2.092 4.660 -7.775 1.00 0.00 H new ATOM 0 HB2 TRP A 68 3.851 3.563 -6.581 1.00 0.00 H new ATOM 0 HB3 TRP A 68 4.046 4.930 -5.503 1.00 0.00 H new ATOM 0 HD1 TRP A 68 1.655 1.988 -6.149 1.00 0.00 H new ATOM 0 HE1 TRP A 68 0.092 1.630 -4.111 1.00 0.00 H new ATOM 0 HE3 TRP A 68 2.997 6.160 -3.605 1.00 0.00 H new ATOM 0 HZ2 TRP A 68 -0.460 3.027 -1.699 1.00 0.00 H new ATOM 0 HZ3 TRP A 68 1.898 6.589 -1.417 1.00 0.00 H new ATOM 0 HH2 TRP A 68 0.226 5.102 -0.460 1.00 0.00 H new ATOM 1061 N MET A 69 2.527 7.443 -6.073 1.00 0.00 N ATOM 1062 CA MET A 69 1.834 8.574 -5.480 1.00 0.00 C ATOM 1063 C MET A 69 0.886 9.226 -6.489 1.00 0.00 C ATOM 1064 O MET A 69 -0.252 9.553 -6.156 1.00 0.00 O ATOM 1065 CB MET A 69 2.857 9.606 -5.000 1.00 0.00 C ATOM 1066 CG MET A 69 3.808 8.995 -3.969 1.00 0.00 C ATOM 1067 SD MET A 69 4.149 10.179 -2.677 1.00 0.00 S ATOM 1068 CE MET A 69 5.931 10.090 -2.638 1.00 0.00 C ATOM 0 H MET A 69 3.544 7.520 -6.075 1.00 0.00 H new ATOM 0 HA MET A 69 1.245 8.214 -4.636 1.00 0.00 H new ATOM 0 HB2 MET A 69 3.428 9.980 -5.850 1.00 0.00 H new ATOM 0 HB3 MET A 69 2.340 10.460 -4.562 1.00 0.00 H new ATOM 0 HG2 MET A 69 3.365 8.095 -3.542 1.00 0.00 H new ATOM 0 HG3 MET A 69 4.737 8.694 -4.453 1.00 0.00 H new ATOM 0 HE1 MET A 69 6.309 10.719 -1.832 1.00 0.00 H new ATOM 0 HE2 MET A 69 6.240 9.058 -2.469 1.00 0.00 H new ATOM 0 HE3 MET A 69 6.334 10.438 -3.589 1.00 0.00 H new ATOM 1078 N HIS A 70 1.391 9.396 -7.703 1.00 0.00 N ATOM 1079 CA HIS A 70 0.604 10.003 -8.763 1.00 0.00 C ATOM 1080 C HIS A 70 -0.400 8.983 -9.304 1.00 0.00 C ATOM 1081 O HIS A 70 -1.258 9.324 -10.117 1.00 0.00 O ATOM 1082 CB HIS A 70 1.511 10.578 -9.852 1.00 0.00 C ATOM 1083 CG HIS A 70 0.793 11.456 -10.849 1.00 0.00 C ATOM 1084 ND1 HIS A 70 -0.006 11.134 -11.906 1.00 0.00 N flip ATOM 1085 CD2 HIS A 70 0.861 12.838 -10.816 1.00 0.00 C flip ATOM 1086 CE1 HIS A 70 -0.406 12.259 -12.487 1.00 0.00 C flip ATOM 1087 NE2 HIS A 70 0.131 13.316 -11.813 1.00 0.00 N flip ATOM 0 H HIS A 70 2.335 9.124 -7.976 1.00 0.00 H new ATOM 0 HA HIS A 70 0.036 10.844 -8.364 1.00 0.00 H new ATOM 0 HB2 HIS A 70 2.306 11.156 -9.381 1.00 0.00 H new ATOM 0 HB3 HIS A 70 1.988 9.755 -10.385 1.00 0.00 H new ATOM 0 HD2 HIS A 70 1.415 13.427 -10.100 1.00 0.00 H new ATOM 0 HE1 HIS A 70 -1.050 12.326 -13.351 1.00 0.00 H new ATOM 0 HE2 HIS A 70 -0.005 14.302 -12.037 1.00 0.00 H new ATOM 1095 N ASN A 71 -0.259 7.753 -8.832 1.00 0.00 N ATOM 1096 CA ASN A 71 -1.143 6.682 -9.259 1.00 0.00 C ATOM 1097 C ASN A 71 -2.284 6.535 -8.250 1.00 0.00 C ATOM 1098 O ASN A 71 -3.282 5.874 -8.529 1.00 0.00 O ATOM 1099 CB ASN A 71 -0.398 5.348 -9.328 1.00 0.00 C ATOM 1100 CG ASN A 71 -0.097 4.962 -10.778 1.00 0.00 C ATOM 1101 OD1 ASN A 71 -0.404 3.872 -11.234 1.00 0.00 O ATOM 1102 ND2 ASN A 71 0.519 5.913 -11.474 1.00 0.00 N ATOM 0 H ASN A 71 0.454 7.474 -8.158 1.00 0.00 H new ATOM 0 HA ASN A 71 -1.524 6.934 -10.249 1.00 0.00 H new ATOM 0 HB2 ASN A 71 0.533 5.418 -8.766 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -0.997 4.568 -8.857 1.00 0.00 H new ATOM 0 HD21 ASN A 71 0.763 5.753 -12.451 1.00 0.00 H new ATOM 0 HD22 ASN A 71 0.747 6.803 -11.031 1.00 0.00 H new ATOM 1109 N ASN A 72 -2.097 7.163 -7.098 1.00 0.00 N ATOM 1110 CA ASN A 72 -3.097 7.110 -6.046 1.00 0.00 C ATOM 1111 C ASN A 72 -3.682 8.508 -5.834 1.00 0.00 C ATOM 1112 O ASN A 72 -4.891 8.704 -5.950 1.00 0.00 O ATOM 1113 CB ASN A 72 -2.482 6.649 -4.724 1.00 0.00 C ATOM 1114 CG ASN A 72 -2.161 5.154 -4.760 1.00 0.00 C ATOM 1115 OD1 ASN A 72 -3.017 4.304 -4.574 1.00 0.00 O ATOM 1116 ND2 ASN A 72 -0.884 4.881 -5.010 1.00 0.00 N ATOM 0 H ASN A 72 -1.267 7.711 -6.871 1.00 0.00 H new ATOM 0 HA ASN A 72 -3.869 6.403 -6.350 1.00 0.00 H new ATOM 0 HB2 ASN A 72 -1.572 7.215 -4.525 1.00 0.00 H new ATOM 0 HB3 ASN A 72 -3.172 6.857 -3.906 1.00 0.00 H new ATOM 0 HD21 ASN A 72 -0.569 3.912 -5.056 1.00 0.00 H new ATOM 0 HD22 ASN A 72 -0.219 5.641 -5.156 1.00 0.00 H new ATOM 1123 N LYS A 73 -2.796 9.445 -5.527 1.00 0.00 N ATOM 1124 CA LYS A 73 -3.209 10.819 -5.297 1.00 0.00 C ATOM 1125 C LYS A 73 -4.296 11.196 -6.306 1.00 0.00 C ATOM 1126 O LYS A 73 -4.186 10.878 -7.490 1.00 0.00 O ATOM 1127 CB LYS A 73 -1.998 11.753 -5.320 1.00 0.00 C ATOM 1128 CG LYS A 73 -1.787 12.344 -6.715 1.00 0.00 C ATOM 1129 CD LYS A 73 -0.640 13.356 -6.715 1.00 0.00 C ATOM 1130 CE LYS A 73 0.711 12.654 -6.562 1.00 0.00 C ATOM 1131 NZ LYS A 73 1.685 13.544 -5.893 1.00 0.00 N ATOM 0 H LYS A 73 -1.794 9.279 -5.432 1.00 0.00 H new ATOM 0 HA LYS A 73 -3.645 10.925 -4.304 1.00 0.00 H new ATOM 0 HB2 LYS A 73 -2.141 12.557 -4.598 1.00 0.00 H new ATOM 0 HB3 LYS A 73 -1.106 11.206 -5.015 1.00 0.00 H new ATOM 0 HG2 LYS A 73 -1.571 11.544 -7.424 1.00 0.00 H new ATOM 0 HG3 LYS A 73 -2.704 12.828 -7.051 1.00 0.00 H new ATOM 0 HD2 LYS A 73 -0.654 13.927 -7.643 1.00 0.00 H new ATOM 0 HD3 LYS A 73 -0.778 14.068 -5.901 1.00 0.00 H new ATOM 0 HE2 LYS A 73 0.588 11.739 -5.983 1.00 0.00 H new ATOM 0 HE3 LYS A 73 1.089 12.363 -7.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 2.535 13.637 -6.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 1.258 14.482 -5.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 1.948 13.140 -4.971 1.00 0.00 H new