USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=8 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= -0.0582 X(o=-4.3,f=-4.2) USER MOD Set 1.2: A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.3: A 46 HIS : no HD1:sc= -4.22! C(o=-4.3!,f=-4.3!) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.0139 USER MOD Single : A 28 GLN :FLIP amide:sc= -2.39 F(o=-4!,f=-2.4) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -150:sc=-0.00674 (180deg=-0.0672) USER MOD Single : A 32 MET CE :methyl -163:sc= -0.106 (180deg=-0.695) USER MOD Single : A 53 GLN : amide:sc=-0.00805 X(o=-0.008,f=0) USER MOD Single : A 55 CYS SG : rot -84:sc= -3.12! USER MOD Single : A 58 THR OG1 : rot -142:sc= 0.302 USER MOD Single : A 63 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 MET CE :methyl 143:sc= -3.37! (180deg=-7.42!) USER MOD Single : A 70 HIS : no HD1:sc=-0.00752 X(o=-0.0075,f=-0.31) USER MOD Single : A 71 ASN :FLIP amide:sc= -1.93 F(o=-4.3!,f=-1.9) USER MOD Single : A 72 ASN : amide:sc= -1.05! C(o=-1.1!,f=-2.8!) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 326 N THR A 25 3.393 -6.002 -1.297 1.00 0.00 N ATOM 327 CA THR A 25 2.699 -6.610 -0.176 1.00 0.00 C ATOM 328 C THR A 25 1.979 -5.542 0.650 1.00 0.00 C ATOM 329 O THR A 25 2.397 -4.385 0.674 1.00 0.00 O ATOM 330 CB THR A 25 3.719 -7.416 0.631 1.00 0.00 C ATOM 331 OG1 THR A 25 2.949 -8.003 1.677 1.00 0.00 O ATOM 332 CG2 THR A 25 4.723 -6.524 1.363 1.00 0.00 C ATOM 0 HA THR A 25 1.920 -7.292 -0.517 1.00 0.00 H new ATOM 0 HB THR A 25 4.254 -8.094 -0.034 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.532 -8.545 2.248 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.424 -7.146 1.920 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.270 -5.921 0.638 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.192 -5.869 2.053 1.00 0.00 H new ATOM 340 N ALA A 26 0.910 -5.967 1.306 1.00 0.00 N ATOM 341 CA ALA A 26 0.128 -5.061 2.131 1.00 0.00 C ATOM 342 C ALA A 26 1.072 -4.120 2.882 1.00 0.00 C ATOM 343 O ALA A 26 0.980 -2.902 2.742 1.00 0.00 O ATOM 344 CB ALA A 26 -0.762 -5.871 3.076 1.00 0.00 C ATOM 0 H ALA A 26 0.566 -6.927 1.283 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.527 -4.447 1.513 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.349 -5.192 3.695 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.433 -6.502 2.493 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.139 -6.497 3.715 1.00 0.00 H new ATOM 350 N GLU A 27 1.957 -4.721 3.664 1.00 0.00 N ATOM 351 CA GLU A 27 2.917 -3.952 4.438 1.00 0.00 C ATOM 352 C GLU A 27 3.380 -2.729 3.643 1.00 0.00 C ATOM 353 O GLU A 27 3.223 -1.595 4.094 1.00 0.00 O ATOM 354 CB GLU A 27 4.106 -4.819 4.854 1.00 0.00 C ATOM 355 CG GLU A 27 4.775 -4.264 6.113 1.00 0.00 C ATOM 356 CD GLU A 27 3.992 -4.655 7.368 1.00 0.00 C ATOM 357 OE1 GLU A 27 3.742 -5.869 7.525 1.00 0.00 O ATOM 358 OE2 GLU A 27 3.661 -3.730 8.141 1.00 0.00 O ATOM 0 H GLU A 27 2.029 -5.732 3.778 1.00 0.00 H new ATOM 0 HA GLU A 27 2.428 -3.605 5.348 1.00 0.00 H new ATOM 0 HB2 GLU A 27 3.770 -5.840 5.036 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.831 -4.862 4.041 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.795 -4.642 6.184 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.842 -3.178 6.045 1.00 0.00 H new ATOM 365 N GLN A 28 3.943 -3.001 2.475 1.00 0.00 N ATOM 366 CA GLN A 28 4.430 -1.937 1.614 1.00 0.00 C ATOM 367 C GLN A 28 3.339 -0.887 1.397 1.00 0.00 C ATOM 368 O GLN A 28 3.531 0.287 1.708 1.00 0.00 O ATOM 369 CB GLN A 28 4.926 -2.496 0.279 1.00 0.00 C ATOM 370 CG GLN A 28 6.423 -2.237 0.098 1.00 0.00 C ATOM 371 CD GLN A 28 6.990 -3.072 -1.052 1.00 0.00 C ATOM 372 OE1 GLN A 28 8.290 -2.889 -1.264 1.00 0.00 O flip ATOM 373 NE2 GLN A 28 6.292 -3.832 -1.704 1.00 0.00 N flip ATOM 0 H GLN A 28 4.073 -3.943 2.105 1.00 0.00 H new ATOM 0 HA GLN A 28 5.276 -1.457 2.106 1.00 0.00 H new ATOM 0 HB2 GLN A 28 4.731 -3.567 0.234 1.00 0.00 H new ATOM 0 HB3 GLN A 28 4.372 -2.037 -0.540 1.00 0.00 H new ATOM 0 HG2 GLN A 28 6.591 -1.178 -0.100 1.00 0.00 H new ATOM 0 HG3 GLN A 28 6.951 -2.477 1.021 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.299 -3.925 -1.488 1.00 0.00 H new ATOM 0 HE22 GLN A 28 6.701 -4.374 -2.465 1.00 0.00 H new ATOM 382 N LYS A 29 2.216 -1.348 0.864 1.00 0.00 N ATOM 383 CA LYS A 29 1.094 -0.463 0.602 1.00 0.00 C ATOM 384 C LYS A 29 0.830 0.398 1.838 1.00 0.00 C ATOM 385 O LYS A 29 0.594 1.600 1.723 1.00 0.00 O ATOM 386 CB LYS A 29 -0.124 -1.266 0.140 1.00 0.00 C ATOM 387 CG LYS A 29 0.109 -1.866 -1.248 1.00 0.00 C ATOM 388 CD LYS A 29 0.257 -3.387 -1.170 1.00 0.00 C ATOM 389 CE LYS A 29 -0.966 -4.087 -1.765 1.00 0.00 C ATOM 390 NZ LYS A 29 -0.573 -4.926 -2.919 1.00 0.00 N ATOM 0 H LYS A 29 2.060 -2.323 0.607 1.00 0.00 H new ATOM 0 HA LYS A 29 1.328 0.218 -0.217 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.331 -2.063 0.854 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -1.002 -0.621 0.118 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -0.724 -1.611 -1.903 1.00 0.00 H new ATOM 0 HG3 LYS A 29 1.006 -1.432 -1.690 1.00 0.00 H new ATOM 0 HD2 LYS A 29 1.154 -3.697 -1.706 1.00 0.00 H new ATOM 0 HD3 LYS A 29 0.385 -3.691 -0.131 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -1.444 -4.705 -1.005 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -1.699 -3.345 -2.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -1.415 -5.394 -3.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -0.137 -4.328 -3.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 0.110 -5.646 -2.608 1.00 0.00 H new ATOM 404 N GLU A 30 0.877 -0.250 2.993 1.00 0.00 N ATOM 405 CA GLU A 30 0.645 0.442 4.250 1.00 0.00 C ATOM 406 C GLU A 30 1.736 1.488 4.488 1.00 0.00 C ATOM 407 O GLU A 30 1.438 2.645 4.784 1.00 0.00 O ATOM 408 CB GLU A 30 0.570 -0.547 5.414 1.00 0.00 C ATOM 409 CG GLU A 30 -0.561 -1.556 5.204 1.00 0.00 C ATOM 410 CD GLU A 30 -0.866 -2.314 6.498 1.00 0.00 C ATOM 411 OE1 GLU A 30 -0.985 -1.634 7.540 1.00 0.00 O ATOM 412 OE2 GLU A 30 -0.975 -3.557 6.415 1.00 0.00 O ATOM 0 H GLU A 30 1.072 -1.247 3.085 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.315 0.954 4.189 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.519 -1.074 5.510 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.411 -0.005 6.346 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.457 -1.038 4.862 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.283 -2.262 4.422 1.00 0.00 H new ATOM 419 N LYS A 31 2.977 1.045 4.351 1.00 0.00 N ATOM 420 CA LYS A 31 4.114 1.928 4.548 1.00 0.00 C ATOM 421 C LYS A 31 3.963 3.155 3.647 1.00 0.00 C ATOM 422 O LYS A 31 4.031 4.289 4.119 1.00 0.00 O ATOM 423 CB LYS A 31 5.425 1.169 4.338 1.00 0.00 C ATOM 424 CG LYS A 31 5.939 0.587 5.657 1.00 0.00 C ATOM 425 CD LYS A 31 5.870 -0.941 5.647 1.00 0.00 C ATOM 426 CE LYS A 31 7.272 -1.553 5.670 1.00 0.00 C ATOM 427 NZ LYS A 31 7.524 -2.221 6.967 1.00 0.00 N ATOM 0 H LYS A 31 3.220 0.085 4.106 1.00 0.00 H new ATOM 0 HA LYS A 31 4.143 2.288 5.576 1.00 0.00 H new ATOM 0 HB2 LYS A 31 5.273 0.366 3.617 1.00 0.00 H new ATOM 0 HB3 LYS A 31 6.174 1.839 3.916 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.968 0.907 5.823 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.347 0.976 6.485 1.00 0.00 H new ATOM 0 HD2 LYS A 31 5.303 -1.289 6.511 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.336 -1.279 4.759 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.375 -2.272 4.858 1.00 0.00 H new ATOM 0 HE3 LYS A 31 8.018 -0.776 5.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.539 -2.178 7.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.986 -1.740 7.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 7.224 -3.215 6.910 1.00 0.00 H new ATOM 441 N MET A 32 3.761 2.887 2.365 1.00 0.00 N ATOM 442 CA MET A 32 3.600 3.955 1.393 1.00 0.00 C ATOM 443 C MET A 32 2.392 4.829 1.735 1.00 0.00 C ATOM 444 O MET A 32 2.491 6.055 1.744 1.00 0.00 O ATOM 445 CB MET A 32 3.417 3.354 -0.001 1.00 0.00 C ATOM 446 CG MET A 32 4.760 2.917 -0.591 1.00 0.00 C ATOM 447 SD MET A 32 4.697 2.989 -2.373 1.00 0.00 S ATOM 448 CE MET A 32 4.065 1.358 -2.727 1.00 0.00 C ATOM 0 H MET A 32 3.705 1.945 1.977 1.00 0.00 H new ATOM 0 HA MET A 32 4.494 4.578 1.414 1.00 0.00 H new ATOM 0 HB2 MET A 32 2.744 2.498 0.054 1.00 0.00 H new ATOM 0 HB3 MET A 32 2.948 4.087 -0.658 1.00 0.00 H new ATOM 0 HG2 MET A 32 5.556 3.563 -0.221 1.00 0.00 H new ATOM 0 HG3 MET A 32 4.996 1.903 -0.268 1.00 0.00 H new ATOM 0 HE1 MET A 32 4.243 1.118 -3.775 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.571 0.627 -2.097 1.00 0.00 H new ATOM 0 HE3 MET A 32 2.994 1.331 -2.526 1.00 0.00 H new ATOM 458 N LEU A 33 1.279 4.164 2.007 1.00 0.00 N ATOM 459 CA LEU A 33 0.052 4.865 2.348 1.00 0.00 C ATOM 460 C LEU A 33 0.378 6.022 3.296 1.00 0.00 C ATOM 461 O LEU A 33 -0.140 7.126 3.135 1.00 0.00 O ATOM 462 CB LEU A 33 -0.986 3.889 2.904 1.00 0.00 C ATOM 463 CG LEU A 33 -2.131 3.518 1.960 1.00 0.00 C ATOM 464 CD1 LEU A 33 -3.227 4.586 1.981 1.00 0.00 C ATOM 465 CD2 LEU A 33 -1.612 3.258 0.544 1.00 0.00 C ATOM 0 H LEU A 33 1.201 3.147 1.998 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.399 5.300 1.456 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.473 2.973 3.199 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.413 4.321 3.809 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.579 2.590 2.315 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.029 4.298 1.301 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -3.624 4.680 2.992 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -2.810 5.542 1.665 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -2.446 2.996 -0.107 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.124 4.156 0.165 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.896 2.437 0.564 1.00 0.00 H new ATOM 477 N ALA A 34 1.235 5.729 4.263 1.00 0.00 N ATOM 478 CA ALA A 34 1.635 6.731 5.236 1.00 0.00 C ATOM 479 C ALA A 34 2.770 7.576 4.654 1.00 0.00 C ATOM 480 O ALA A 34 2.653 8.796 4.555 1.00 0.00 O ATOM 481 CB ALA A 34 2.032 6.042 6.544 1.00 0.00 C ATOM 0 H ALA A 34 1.663 4.812 4.393 1.00 0.00 H new ATOM 0 HA ALA A 34 0.806 7.402 5.459 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.332 6.793 7.274 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.183 5.479 6.931 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.864 5.363 6.359 1.00 0.00 H new ATOM 487 N PHE A 35 3.844 6.893 4.285 1.00 0.00 N ATOM 488 CA PHE A 35 4.999 7.566 3.715 1.00 0.00 C ATOM 489 C PHE A 35 4.569 8.727 2.816 1.00 0.00 C ATOM 490 O PHE A 35 5.056 9.847 2.968 1.00 0.00 O ATOM 491 CB PHE A 35 5.747 6.532 2.870 1.00 0.00 C ATOM 492 CG PHE A 35 7.222 6.866 2.641 1.00 0.00 C ATOM 493 CD1 PHE A 35 8.053 7.040 3.703 1.00 0.00 C ATOM 494 CD2 PHE A 35 7.703 6.989 1.374 1.00 0.00 C ATOM 495 CE1 PHE A 35 9.422 7.350 3.490 1.00 0.00 C ATOM 496 CE2 PHE A 35 9.072 7.299 1.162 1.00 0.00 C ATOM 497 CZ PHE A 35 9.903 7.473 2.224 1.00 0.00 C ATOM 0 H PHE A 35 3.939 5.881 4.370 1.00 0.00 H new ATOM 0 HA PHE A 35 5.624 7.971 4.511 1.00 0.00 H new ATOM 0 HB2 PHE A 35 5.677 5.560 3.358 1.00 0.00 H new ATOM 0 HB3 PHE A 35 5.251 6.440 1.904 1.00 0.00 H new ATOM 0 HD1 PHE A 35 7.672 6.942 4.709 1.00 0.00 H new ATOM 0 HD2 PHE A 35 7.043 6.851 0.530 1.00 0.00 H new ATOM 0 HE1 PHE A 35 10.082 7.488 4.334 1.00 0.00 H new ATOM 0 HE2 PHE A 35 9.454 7.397 0.156 1.00 0.00 H new ATOM 0 HZ PHE A 35 10.944 7.709 2.062 1.00 0.00 H new ATOM 507 N ALA A 36 3.663 8.420 1.900 1.00 0.00 N ATOM 508 CA ALA A 36 3.162 9.425 0.977 1.00 0.00 C ATOM 509 C ALA A 36 2.452 10.527 1.766 1.00 0.00 C ATOM 510 O ALA A 36 2.699 11.711 1.544 1.00 0.00 O ATOM 511 CB ALA A 36 2.245 8.761 -0.052 1.00 0.00 C ATOM 0 H ALA A 36 3.263 7.490 1.777 1.00 0.00 H new ATOM 0 HA ALA A 36 3.984 9.888 0.431 1.00 0.00 H new ATOM 0 HB1 ALA A 36 1.869 9.514 -0.744 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.805 8.007 -0.605 1.00 0.00 H new ATOM 0 HB3 ALA A 36 1.407 8.288 0.459 1.00 0.00 H new ATOM 517 N GLU A 37 1.584 10.098 2.670 1.00 0.00 N ATOM 518 CA GLU A 37 0.837 11.034 3.493 1.00 0.00 C ATOM 519 C GLU A 37 1.790 12.015 4.180 1.00 0.00 C ATOM 520 O GLU A 37 1.432 13.167 4.423 1.00 0.00 O ATOM 521 CB GLU A 37 -0.024 10.296 4.520 1.00 0.00 C ATOM 522 CG GLU A 37 -1.484 10.231 4.066 1.00 0.00 C ATOM 523 CD GLU A 37 -2.157 11.600 4.188 1.00 0.00 C ATOM 524 OE1 GLU A 37 -2.045 12.376 3.215 1.00 0.00 O ATOM 525 OE2 GLU A 37 -2.769 11.838 5.251 1.00 0.00 O ATOM 0 H GLU A 37 1.381 9.115 2.851 1.00 0.00 H new ATOM 0 HA GLU A 37 0.167 11.601 2.847 1.00 0.00 H new ATOM 0 HB2 GLU A 37 0.361 9.287 4.664 1.00 0.00 H new ATOM 0 HB3 GLU A 37 0.039 10.802 5.483 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -1.532 9.889 3.032 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.024 9.501 4.669 1.00 0.00 H new ATOM 532 N ARG A 38 2.984 11.522 4.474 1.00 0.00 N ATOM 533 CA ARG A 38 3.991 12.341 5.129 1.00 0.00 C ATOM 534 C ARG A 38 4.615 13.316 4.128 1.00 0.00 C ATOM 535 O ARG A 38 4.696 14.514 4.392 1.00 0.00 O ATOM 536 CB ARG A 38 5.093 11.474 5.741 1.00 0.00 C ATOM 537 CG ARG A 38 4.539 10.121 6.193 1.00 0.00 C ATOM 538 CD ARG A 38 5.340 9.567 7.373 1.00 0.00 C ATOM 539 NE ARG A 38 4.916 8.180 7.667 1.00 0.00 N ATOM 540 CZ ARG A 38 5.067 7.584 8.857 1.00 0.00 C ATOM 541 NH1 ARG A 38 5.633 8.251 9.873 1.00 0.00 N ATOM 542 NH2 ARG A 38 4.652 6.322 9.032 1.00 0.00 N ATOM 0 H ARG A 38 3.277 10.566 4.271 1.00 0.00 H new ATOM 0 HA ARG A 38 3.499 12.898 5.926 1.00 0.00 H new ATOM 0 HB2 ARG A 38 5.887 11.320 5.011 1.00 0.00 H new ATOM 0 HB3 ARG A 38 5.538 11.991 6.591 1.00 0.00 H new ATOM 0 HG2 ARG A 38 3.493 10.229 6.478 1.00 0.00 H new ATOM 0 HG3 ARG A 38 4.572 9.415 5.363 1.00 0.00 H new ATOM 0 HD2 ARG A 38 6.405 9.589 7.142 1.00 0.00 H new ATOM 0 HD3 ARG A 38 5.191 10.195 8.251 1.00 0.00 H new ATOM 0 HE ARG A 38 4.481 7.644 6.916 1.00 0.00 H new ATOM 0 HH11 ARG A 38 5.948 9.212 9.740 1.00 0.00 H new ATOM 0 HH12 ARG A 38 5.748 7.798 10.779 1.00 0.00 H new ATOM 0 HH21 ARG A 38 4.221 5.815 8.259 1.00 0.00 H new ATOM 0 HH22 ARG A 38 4.767 5.868 9.938 1.00 0.00 H new ATOM 556 N LEU A 39 5.039 12.765 3.000 1.00 0.00 N ATOM 557 CA LEU A 39 5.653 13.572 1.959 1.00 0.00 C ATOM 558 C LEU A 39 4.572 14.387 1.247 1.00 0.00 C ATOM 559 O LEU A 39 4.876 15.199 0.375 1.00 0.00 O ATOM 560 CB LEU A 39 6.480 12.693 1.019 1.00 0.00 C ATOM 561 CG LEU A 39 7.229 11.529 1.673 1.00 0.00 C ATOM 562 CD1 LEU A 39 6.909 10.208 0.971 1.00 0.00 C ATOM 563 CD2 LEU A 39 8.733 11.804 1.721 1.00 0.00 C ATOM 0 H LEU A 39 4.970 11.771 2.784 1.00 0.00 H new ATOM 0 HA LEU A 39 6.355 14.284 2.393 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.816 12.288 0.255 1.00 0.00 H new ATOM 0 HB3 LEU A 39 7.206 13.325 0.508 1.00 0.00 H new ATOM 0 HG LEU A 39 6.886 11.437 2.703 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.454 9.397 1.455 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.838 10.013 1.033 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.207 10.271 -0.076 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.242 10.962 2.190 1.00 0.00 H new ATOM 0 HD22 LEU A 39 9.111 11.938 0.707 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.919 12.709 2.300 1.00 0.00 H new ATOM 575 N GLY A 40 3.332 14.141 1.645 1.00 0.00 N ATOM 576 CA GLY A 40 2.204 14.842 1.055 1.00 0.00 C ATOM 577 C GLY A 40 1.921 14.333 -0.360 1.00 0.00 C ATOM 578 O GLY A 40 1.386 15.065 -1.191 1.00 0.00 O ATOM 0 H GLY A 40 3.084 13.466 2.369 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.320 14.705 1.678 1.00 0.00 H new ATOM 0 HA3 GLY A 40 2.411 15.912 1.026 1.00 0.00 H new ATOM 582 N TRP A 41 2.293 13.083 -0.590 1.00 0.00 N ATOM 583 CA TRP A 41 2.086 12.467 -1.890 1.00 0.00 C ATOM 584 C TRP A 41 2.984 13.184 -2.900 1.00 0.00 C ATOM 585 O TRP A 41 2.700 13.185 -4.097 1.00 0.00 O ATOM 586 CB TRP A 41 0.607 12.495 -2.280 1.00 0.00 C ATOM 587 CG TRP A 41 -0.292 11.655 -1.370 1.00 0.00 C ATOM 588 CD1 TRP A 41 -0.969 12.053 -0.285 1.00 0.00 C ATOM 589 CD2 TRP A 41 -0.587 10.250 -1.513 1.00 0.00 C ATOM 590 NE1 TRP A 41 -1.676 11.012 0.281 1.00 0.00 N ATOM 591 CE2 TRP A 41 -1.436 9.880 -0.490 1.00 0.00 C ATOM 592 CE3 TRP A 41 -0.151 9.322 -2.475 1.00 0.00 C ATOM 593 CZ2 TRP A 41 -1.922 8.577 -0.330 1.00 0.00 C ATOM 594 CZ3 TRP A 41 -0.645 8.023 -2.301 1.00 0.00 C ATOM 595 CH2 TRP A 41 -1.500 7.635 -1.276 1.00 0.00 C ATOM 0 H TRP A 41 2.737 12.479 0.102 1.00 0.00 H new ATOM 0 HA TRP A 41 2.361 11.412 -1.866 1.00 0.00 H new ATOM 0 HB2 TRP A 41 0.258 13.527 -2.266 1.00 0.00 H new ATOM 0 HB3 TRP A 41 0.505 12.138 -3.305 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -0.962 13.062 0.099 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -2.266 11.063 1.112 1.00 0.00 H new ATOM 0 HE3 TRP A 41 0.512 9.590 -3.284 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -2.586 8.313 0.479 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -0.340 7.270 -3.013 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -1.837 6.611 -1.210 1.00 0.00 H new ATOM 606 N ARG A 42 4.050 13.775 -2.381 1.00 0.00 N ATOM 607 CA ARG A 42 4.992 14.494 -3.224 1.00 0.00 C ATOM 608 C ARG A 42 6.412 14.349 -2.674 1.00 0.00 C ATOM 609 O ARG A 42 6.614 14.336 -1.461 1.00 0.00 O ATOM 610 CB ARG A 42 4.634 15.979 -3.308 1.00 0.00 C ATOM 611 CG ARG A 42 4.711 16.640 -1.930 1.00 0.00 C ATOM 612 CD ARG A 42 4.768 18.164 -2.056 1.00 0.00 C ATOM 613 NE ARG A 42 3.407 18.733 -1.934 1.00 0.00 N ATOM 614 CZ ARG A 42 3.151 20.035 -1.750 1.00 0.00 C ATOM 615 NH1 ARG A 42 4.161 20.911 -1.666 1.00 0.00 N ATOM 616 NH2 ARG A 42 1.884 20.462 -1.650 1.00 0.00 N ATOM 0 H ARG A 42 4.283 13.771 -1.388 1.00 0.00 H new ATOM 0 HA ARG A 42 4.939 14.063 -4.224 1.00 0.00 H new ATOM 0 HB2 ARG A 42 5.314 16.482 -3.995 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.629 16.092 -3.714 1.00 0.00 H new ATOM 0 HG2 ARG A 42 3.844 16.353 -1.336 1.00 0.00 H new ATOM 0 HG3 ARG A 42 5.593 16.282 -1.400 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.415 18.577 -1.282 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.203 18.442 -3.016 1.00 0.00 H new ATOM 0 HE ARG A 42 2.614 18.094 -1.994 1.00 0.00 H new ATOM 0 HH11 ARG A 42 5.125 20.587 -1.742 1.00 0.00 H new ATOM 0 HH12 ARG A 42 3.966 21.902 -1.526 1.00 0.00 H new ATOM 0 HH21 ARG A 42 1.115 19.795 -1.714 1.00 0.00 H new ATOM 0 HH22 ARG A 42 1.690 21.453 -1.510 1.00 0.00 H new ATOM 630 N ILE A 43 7.360 14.243 -3.594 1.00 0.00 N ATOM 631 CA ILE A 43 8.756 14.100 -3.217 1.00 0.00 C ATOM 632 C ILE A 43 9.490 15.415 -3.485 1.00 0.00 C ATOM 633 O ILE A 43 9.310 16.027 -4.537 1.00 0.00 O ATOM 634 CB ILE A 43 9.380 12.893 -3.921 1.00 0.00 C ATOM 635 CG1 ILE A 43 8.627 11.607 -3.576 1.00 0.00 C ATOM 636 CG2 ILE A 43 10.873 12.786 -3.606 1.00 0.00 C ATOM 637 CD1 ILE A 43 8.729 10.589 -4.713 1.00 0.00 C ATOM 0 H ILE A 43 7.189 14.253 -4.599 1.00 0.00 H new ATOM 0 HA ILE A 43 8.843 13.898 -2.149 1.00 0.00 H new ATOM 0 HB ILE A 43 9.288 13.040 -4.997 1.00 0.00 H new ATOM 0 HG12 ILE A 43 9.035 11.177 -2.661 1.00 0.00 H new ATOM 0 HG13 ILE A 43 7.579 11.836 -3.381 1.00 0.00 H new ATOM 0 HG21 ILE A 43 11.292 11.920 -4.119 1.00 0.00 H new ATOM 0 HG22 ILE A 43 11.382 13.689 -3.944 1.00 0.00 H new ATOM 0 HG23 ILE A 43 11.011 12.673 -2.531 1.00 0.00 H new ATOM 0 HD11 ILE A 43 8.185 9.684 -4.441 1.00 0.00 H new ATOM 0 HD12 ILE A 43 8.299 11.013 -5.620 1.00 0.00 H new ATOM 0 HD13 ILE A 43 9.776 10.344 -4.889 1.00 0.00 H new ATOM 649 N GLN A 44 10.301 15.811 -2.515 1.00 0.00 N ATOM 650 CA GLN A 44 11.063 17.043 -2.633 1.00 0.00 C ATOM 651 C GLN A 44 12.549 16.732 -2.818 1.00 0.00 C ATOM 652 O GLN A 44 12.926 15.577 -3.013 1.00 0.00 O ATOM 653 CB GLN A 44 10.839 17.945 -1.417 1.00 0.00 C ATOM 654 CG GLN A 44 9.865 19.078 -1.747 1.00 0.00 C ATOM 655 CD GLN A 44 10.010 20.232 -0.754 1.00 0.00 C ATOM 656 OE1 GLN A 44 10.764 21.170 -0.958 1.00 0.00 O ATOM 657 NE2 GLN A 44 9.249 20.113 0.330 1.00 0.00 N ATOM 0 H GLN A 44 10.447 15.301 -1.644 1.00 0.00 H new ATOM 0 HA GLN A 44 10.712 17.581 -3.513 1.00 0.00 H new ATOM 0 HB2 GLN A 44 10.448 17.354 -0.589 1.00 0.00 H new ATOM 0 HB3 GLN A 44 11.791 18.363 -1.089 1.00 0.00 H new ATOM 0 HG2 GLN A 44 10.050 19.439 -2.759 1.00 0.00 H new ATOM 0 HG3 GLN A 44 8.842 18.701 -1.725 1.00 0.00 H new ATOM 0 HE21 GLN A 44 8.640 19.302 0.439 1.00 0.00 H new ATOM 0 HE22 GLN A 44 9.275 20.832 1.053 1.00 0.00 H new ATOM 666 N LYS A 45 13.354 17.783 -2.752 1.00 0.00 N ATOM 667 CA LYS A 45 14.791 17.636 -2.910 1.00 0.00 C ATOM 668 C LYS A 45 15.399 17.159 -1.589 1.00 0.00 C ATOM 669 O LYS A 45 16.582 16.827 -1.531 1.00 0.00 O ATOM 670 CB LYS A 45 15.407 18.934 -3.436 1.00 0.00 C ATOM 671 CG LYS A 45 14.878 19.264 -4.834 1.00 0.00 C ATOM 672 CD LYS A 45 13.492 19.908 -4.758 1.00 0.00 C ATOM 673 CE LYS A 45 13.476 21.058 -3.749 1.00 0.00 C ATOM 674 NZ LYS A 45 12.443 22.053 -4.114 1.00 0.00 N ATOM 0 H LYS A 45 13.038 18.739 -2.591 1.00 0.00 H new ATOM 0 HA LYS A 45 15.016 16.876 -3.658 1.00 0.00 H new ATOM 0 HB2 LYS A 45 15.177 19.752 -2.754 1.00 0.00 H new ATOM 0 HB3 LYS A 45 16.492 18.839 -3.467 1.00 0.00 H new ATOM 0 HG2 LYS A 45 15.569 19.939 -5.338 1.00 0.00 H new ATOM 0 HG3 LYS A 45 14.828 18.354 -5.432 1.00 0.00 H new ATOM 0 HD2 LYS A 45 13.205 20.279 -5.742 1.00 0.00 H new ATOM 0 HD3 LYS A 45 12.754 19.158 -4.472 1.00 0.00 H new ATOM 0 HE2 LYS A 45 13.279 20.670 -2.750 1.00 0.00 H new ATOM 0 HE3 LYS A 45 14.455 21.536 -3.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 12.445 22.827 -3.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 12.648 22.436 -5.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 11.508 21.597 -4.121 1.00 0.00 H new ATOM 688 N HIS A 46 14.562 17.139 -0.562 1.00 0.00 N ATOM 689 CA HIS A 46 15.002 16.708 0.754 1.00 0.00 C ATOM 690 C HIS A 46 14.504 15.286 1.021 1.00 0.00 C ATOM 691 O HIS A 46 15.135 14.531 1.758 1.00 0.00 O ATOM 692 CB HIS A 46 14.559 17.703 1.828 1.00 0.00 C ATOM 693 CG HIS A 46 13.107 17.576 2.221 1.00 0.00 C ATOM 694 ND1 HIS A 46 12.105 18.339 1.646 1.00 0.00 N ATOM 695 CD2 HIS A 46 12.499 16.769 3.137 1.00 0.00 C ATOM 696 CE1 HIS A 46 10.950 17.997 2.199 1.00 0.00 C ATOM 697 NE2 HIS A 46 11.196 17.025 3.123 1.00 0.00 N ATOM 0 H HIS A 46 13.581 17.414 -0.615 1.00 0.00 H new ATOM 0 HA HIS A 46 16.091 16.687 0.789 1.00 0.00 H new ATOM 0 HB2 HIS A 46 15.178 17.565 2.714 1.00 0.00 H new ATOM 0 HB3 HIS A 46 14.740 18.716 1.468 1.00 0.00 H new ATOM 0 HD2 HIS A 46 12.993 16.044 3.767 1.00 0.00 H new ATOM 0 HE1 HIS A 46 9.983 18.415 1.960 1.00 0.00 H new ATOM 0 HE2 HIS A 46 10.495 16.570 3.707 1.00 0.00 H new ATOM 705 N ASP A 47 13.375 14.964 0.406 1.00 0.00 N ATOM 706 CA ASP A 47 12.784 13.646 0.569 1.00 0.00 C ATOM 707 C ASP A 47 13.591 12.628 -0.240 1.00 0.00 C ATOM 708 O ASP A 47 13.494 11.425 -0.002 1.00 0.00 O ATOM 709 CB ASP A 47 11.343 13.622 0.056 1.00 0.00 C ATOM 710 CG ASP A 47 10.436 14.714 0.625 1.00 0.00 C ATOM 711 OD1 ASP A 47 10.970 15.812 0.894 1.00 0.00 O ATOM 712 OD2 ASP A 47 9.229 14.428 0.776 1.00 0.00 O ATOM 0 H ASP A 47 12.854 15.593 -0.206 1.00 0.00 H new ATOM 0 HA ASP A 47 12.793 13.400 1.631 1.00 0.00 H new ATOM 0 HB2 ASP A 47 11.358 13.713 -1.030 1.00 0.00 H new ATOM 0 HB3 ASP A 47 10.907 12.651 0.288 1.00 0.00 H new ATOM 717 N ASP A 48 14.369 13.147 -1.178 1.00 0.00 N ATOM 718 CA ASP A 48 15.191 12.298 -2.023 1.00 0.00 C ATOM 719 C ASP A 48 15.945 11.293 -1.149 1.00 0.00 C ATOM 720 O ASP A 48 16.323 10.220 -1.615 1.00 0.00 O ATOM 721 CB ASP A 48 16.224 13.122 -2.793 1.00 0.00 C ATOM 722 CG ASP A 48 16.778 12.452 -4.052 1.00 0.00 C ATOM 723 OD1 ASP A 48 16.109 12.574 -5.101 1.00 0.00 O ATOM 724 OD2 ASP A 48 17.858 11.833 -3.937 1.00 0.00 O ATOM 0 H ASP A 48 14.448 14.145 -1.372 1.00 0.00 H new ATOM 0 HA ASP A 48 14.535 11.790 -2.730 1.00 0.00 H new ATOM 0 HB2 ASP A 48 15.771 14.073 -3.075 1.00 0.00 H new ATOM 0 HB3 ASP A 48 17.055 13.350 -2.126 1.00 0.00 H new ATOM 729 N VAL A 49 16.141 11.678 0.104 1.00 0.00 N ATOM 730 CA VAL A 49 16.842 10.824 1.048 1.00 0.00 C ATOM 731 C VAL A 49 15.847 9.859 1.694 1.00 0.00 C ATOM 732 O VAL A 49 15.950 8.646 1.520 1.00 0.00 O ATOM 733 CB VAL A 49 17.595 11.680 2.069 1.00 0.00 C ATOM 734 CG1 VAL A 49 18.437 10.808 3.001 1.00 0.00 C ATOM 735 CG2 VAL A 49 18.460 12.732 1.371 1.00 0.00 C ATOM 0 H VAL A 49 15.827 12.570 0.487 1.00 0.00 H new ATOM 0 HA VAL A 49 17.591 10.221 0.534 1.00 0.00 H new ATOM 0 HB VAL A 49 16.857 12.203 2.677 1.00 0.00 H new ATOM 0 HG11 VAL A 49 18.962 11.441 3.716 1.00 0.00 H new ATOM 0 HG12 VAL A 49 17.788 10.116 3.537 1.00 0.00 H new ATOM 0 HG13 VAL A 49 19.163 10.244 2.415 1.00 0.00 H new ATOM 0 HG21 VAL A 49 18.984 13.327 2.119 1.00 0.00 H new ATOM 0 HG22 VAL A 49 19.187 12.237 0.727 1.00 0.00 H new ATOM 0 HG23 VAL A 49 17.826 13.383 0.769 1.00 0.00 H new ATOM 745 N ALA A 50 14.905 10.435 2.428 1.00 0.00 N ATOM 746 CA ALA A 50 13.892 9.641 3.102 1.00 0.00 C ATOM 747 C ALA A 50 13.337 8.598 2.129 1.00 0.00 C ATOM 748 O ALA A 50 13.089 7.456 2.512 1.00 0.00 O ATOM 749 CB ALA A 50 12.802 10.564 3.651 1.00 0.00 C ATOM 0 H ALA A 50 14.823 11.442 2.570 1.00 0.00 H new ATOM 0 HA ALA A 50 14.323 9.106 3.948 1.00 0.00 H new ATOM 0 HB1 ALA A 50 12.042 9.969 4.157 1.00 0.00 H new ATOM 0 HB2 ALA A 50 13.243 11.267 4.358 1.00 0.00 H new ATOM 0 HB3 ALA A 50 12.344 11.115 2.830 1.00 0.00 H new ATOM 755 N VAL A 51 13.158 9.029 0.889 1.00 0.00 N ATOM 756 CA VAL A 51 12.637 8.147 -0.142 1.00 0.00 C ATOM 757 C VAL A 51 13.592 6.967 -0.328 1.00 0.00 C ATOM 758 O VAL A 51 13.154 5.833 -0.521 1.00 0.00 O ATOM 759 CB VAL A 51 12.400 8.933 -1.433 1.00 0.00 C ATOM 760 CG1 VAL A 51 12.237 7.991 -2.627 1.00 0.00 C ATOM 761 CG2 VAL A 51 11.191 9.860 -1.296 1.00 0.00 C ATOM 0 H VAL A 51 13.364 9.977 0.575 1.00 0.00 H new ATOM 0 HA VAL A 51 11.671 7.740 0.157 1.00 0.00 H new ATOM 0 HB VAL A 51 13.278 9.553 -1.614 1.00 0.00 H new ATOM 0 HG11 VAL A 51 12.070 8.576 -3.532 1.00 0.00 H new ATOM 0 HG12 VAL A 51 13.140 7.392 -2.744 1.00 0.00 H new ATOM 0 HG13 VAL A 51 11.385 7.333 -2.458 1.00 0.00 H new ATOM 0 HG21 VAL A 51 11.045 10.407 -2.227 1.00 0.00 H new ATOM 0 HG22 VAL A 51 10.302 9.268 -1.079 1.00 0.00 H new ATOM 0 HG23 VAL A 51 11.364 10.566 -0.484 1.00 0.00 H new ATOM 771 N GLU A 52 14.880 7.272 -0.262 1.00 0.00 N ATOM 772 CA GLU A 52 15.901 6.251 -0.421 1.00 0.00 C ATOM 773 C GLU A 52 15.957 5.359 0.821 1.00 0.00 C ATOM 774 O GLU A 52 16.097 4.142 0.710 1.00 0.00 O ATOM 775 CB GLU A 52 17.266 6.879 -0.706 1.00 0.00 C ATOM 776 CG GLU A 52 18.164 6.825 0.531 1.00 0.00 C ATOM 777 CD GLU A 52 19.489 7.548 0.279 1.00 0.00 C ATOM 778 OE1 GLU A 52 20.254 7.049 -0.576 1.00 0.00 O ATOM 779 OE2 GLU A 52 19.708 8.582 0.945 1.00 0.00 O ATOM 0 H GLU A 52 15.240 8.213 -0.100 1.00 0.00 H new ATOM 0 HA GLU A 52 15.637 5.632 -1.278 1.00 0.00 H new ATOM 0 HB2 GLU A 52 17.746 6.354 -1.532 1.00 0.00 H new ATOM 0 HB3 GLU A 52 17.135 7.915 -1.020 1.00 0.00 H new ATOM 0 HG2 GLU A 52 17.651 7.282 1.377 1.00 0.00 H new ATOM 0 HG3 GLU A 52 18.358 5.786 0.799 1.00 0.00 H new ATOM 786 N GLN A 53 15.845 5.999 1.976 1.00 0.00 N ATOM 787 CA GLN A 53 15.881 5.280 3.238 1.00 0.00 C ATOM 788 C GLN A 53 14.670 4.352 3.355 1.00 0.00 C ATOM 789 O GLN A 53 14.778 3.247 3.884 1.00 0.00 O ATOM 790 CB GLN A 53 15.946 6.248 4.420 1.00 0.00 C ATOM 791 CG GLN A 53 17.393 6.478 4.862 1.00 0.00 C ATOM 792 CD GLN A 53 17.546 6.268 6.369 1.00 0.00 C ATOM 793 OE1 GLN A 53 17.403 5.172 6.887 1.00 0.00 O ATOM 794 NE2 GLN A 53 17.843 7.375 7.043 1.00 0.00 N ATOM 0 H GLN A 53 15.729 7.009 2.064 1.00 0.00 H new ATOM 0 HA GLN A 53 16.785 4.671 3.260 1.00 0.00 H new ATOM 0 HB2 GLN A 53 15.492 7.199 4.141 1.00 0.00 H new ATOM 0 HB3 GLN A 53 15.367 5.850 5.253 1.00 0.00 H new ATOM 0 HG2 GLN A 53 18.053 5.795 4.327 1.00 0.00 H new ATOM 0 HG3 GLN A 53 17.701 7.490 4.599 1.00 0.00 H new ATOM 0 HE21 GLN A 53 17.949 8.261 6.548 1.00 0.00 H new ATOM 0 HE22 GLN A 53 17.965 7.339 8.055 1.00 0.00 H new ATOM 803 N PHE A 54 13.544 4.836 2.851 1.00 0.00 N ATOM 804 CA PHE A 54 12.313 4.064 2.893 1.00 0.00 C ATOM 805 C PHE A 54 12.283 3.020 1.774 1.00 0.00 C ATOM 806 O PHE A 54 11.903 1.873 2.002 1.00 0.00 O ATOM 807 CB PHE A 54 11.160 5.049 2.686 1.00 0.00 C ATOM 808 CG PHE A 54 9.818 4.380 2.383 1.00 0.00 C ATOM 809 CD1 PHE A 54 9.615 3.776 1.181 1.00 0.00 C ATOM 810 CD2 PHE A 54 8.827 4.390 3.315 1.00 0.00 C ATOM 811 CE1 PHE A 54 8.370 3.156 0.899 1.00 0.00 C ATOM 812 CE2 PHE A 54 7.581 3.770 3.033 1.00 0.00 C ATOM 813 CZ PHE A 54 7.379 3.166 1.831 1.00 0.00 C ATOM 0 H PHE A 54 13.458 5.753 2.412 1.00 0.00 H new ATOM 0 HA PHE A 54 12.234 3.540 3.845 1.00 0.00 H new ATOM 0 HB2 PHE A 54 11.055 5.663 3.581 1.00 0.00 H new ATOM 0 HB3 PHE A 54 11.413 5.721 1.866 1.00 0.00 H new ATOM 0 HD1 PHE A 54 10.402 3.768 0.441 1.00 0.00 H new ATOM 0 HD2 PHE A 54 8.988 4.869 4.269 1.00 0.00 H new ATOM 0 HE1 PHE A 54 8.209 2.676 -0.055 1.00 0.00 H new ATOM 0 HE2 PHE A 54 6.794 3.778 3.773 1.00 0.00 H new ATOM 0 HZ PHE A 54 6.431 2.694 1.616 1.00 0.00 H new ATOM 823 N CYS A 55 12.689 3.456 0.591 1.00 0.00 N ATOM 824 CA CYS A 55 12.713 2.573 -0.563 1.00 0.00 C ATOM 825 C CYS A 55 13.556 1.346 -0.212 1.00 0.00 C ATOM 826 O CYS A 55 13.429 0.299 -0.845 1.00 0.00 O ATOM 827 CB CYS A 55 13.236 3.288 -1.811 1.00 0.00 C ATOM 828 SG CYS A 55 11.916 4.326 -2.537 1.00 0.00 S ATOM 0 H CYS A 55 13.004 4.408 0.406 1.00 0.00 H new ATOM 0 HA CYS A 55 11.698 2.257 -0.804 1.00 0.00 H new ATOM 0 HB2 CYS A 55 14.095 3.906 -1.552 1.00 0.00 H new ATOM 0 HB3 CYS A 55 13.578 2.556 -2.543 1.00 0.00 H new ATOM 0 HG CYS A 55 11.170 3.598 -3.314 1.00 0.00 H new ATOM 834 N ALA A 56 14.400 1.516 0.796 1.00 0.00 N ATOM 835 CA ALA A 56 15.264 0.435 1.238 1.00 0.00 C ATOM 836 C ALA A 56 14.462 -0.525 2.120 1.00 0.00 C ATOM 837 O ALA A 56 14.371 -1.715 1.823 1.00 0.00 O ATOM 838 CB ALA A 56 16.478 1.018 1.965 1.00 0.00 C ATOM 0 H ALA A 56 14.503 2.386 1.319 1.00 0.00 H new ATOM 0 HA ALA A 56 15.636 -0.133 0.385 1.00 0.00 H new ATOM 0 HB1 ALA A 56 17.127 0.208 2.297 1.00 0.00 H new ATOM 0 HB2 ALA A 56 17.029 1.670 1.287 1.00 0.00 H new ATOM 0 HB3 ALA A 56 16.144 1.592 2.829 1.00 0.00 H new ATOM 844 N GLU A 57 13.902 0.029 3.185 1.00 0.00 N ATOM 845 CA GLU A 57 13.111 -0.764 4.111 1.00 0.00 C ATOM 846 C GLU A 57 12.046 -1.560 3.354 1.00 0.00 C ATOM 847 O GLU A 57 12.042 -2.789 3.391 1.00 0.00 O ATOM 848 CB GLU A 57 12.474 0.121 5.184 1.00 0.00 C ATOM 849 CG GLU A 57 12.853 -0.359 6.587 1.00 0.00 C ATOM 850 CD GLU A 57 11.781 0.028 7.607 1.00 0.00 C ATOM 851 OE1 GLU A 57 10.591 -0.034 7.231 1.00 0.00 O ATOM 852 OE2 GLU A 57 12.176 0.378 8.741 1.00 0.00 O ATOM 0 H GLU A 57 13.980 1.017 3.427 1.00 0.00 H new ATOM 0 HA GLU A 57 13.774 -1.469 4.613 1.00 0.00 H new ATOM 0 HB2 GLU A 57 12.798 1.153 5.049 1.00 0.00 H new ATOM 0 HB3 GLU A 57 11.390 0.110 5.073 1.00 0.00 H new ATOM 0 HG2 GLU A 57 12.982 -1.441 6.582 1.00 0.00 H new ATOM 0 HG3 GLU A 57 13.810 0.075 6.877 1.00 0.00 H new ATOM 859 N THR A 58 11.169 -0.826 2.685 1.00 0.00 N ATOM 860 CA THR A 58 10.102 -1.448 1.920 1.00 0.00 C ATOM 861 C THR A 58 10.675 -2.196 0.715 1.00 0.00 C ATOM 862 O THR A 58 10.368 -3.368 0.503 1.00 0.00 O ATOM 863 CB THR A 58 9.098 -0.358 1.537 1.00 0.00 C ATOM 864 OG1 THR A 58 9.910 0.776 1.247 1.00 0.00 O ATOM 865 CG2 THR A 58 8.241 0.090 2.722 1.00 0.00 C ATOM 0 H THR A 58 11.176 0.194 2.657 1.00 0.00 H new ATOM 0 HA THR A 58 9.579 -2.200 2.511 1.00 0.00 H new ATOM 0 HB THR A 58 8.452 -0.724 0.739 1.00 0.00 H new ATOM 0 HG1 THR A 58 9.471 1.586 1.581 1.00 0.00 H new ATOM 0 HG21 THR A 58 7.546 0.864 2.396 1.00 0.00 H new ATOM 0 HG22 THR A 58 7.681 -0.761 3.108 1.00 0.00 H new ATOM 0 HG23 THR A 58 8.885 0.487 3.507 1.00 0.00 H new ATOM 873 N GLY A 59 11.499 -1.488 -0.044 1.00 0.00 N ATOM 874 CA GLY A 59 12.118 -2.070 -1.222 1.00 0.00 C ATOM 875 C GLY A 59 11.530 -1.474 -2.503 1.00 0.00 C ATOM 876 O GLY A 59 11.911 -1.863 -3.605 1.00 0.00 O ATOM 0 H GLY A 59 11.752 -0.516 0.134 1.00 0.00 H new ATOM 0 HA2 GLY A 59 13.194 -1.895 -1.196 1.00 0.00 H new ATOM 0 HA3 GLY A 59 11.971 -3.150 -1.218 1.00 0.00 H new ATOM 880 N VAL A 60 10.609 -0.540 -2.314 1.00 0.00 N ATOM 881 CA VAL A 60 9.964 0.113 -3.440 1.00 0.00 C ATOM 882 C VAL A 60 10.958 1.063 -4.111 1.00 0.00 C ATOM 883 O VAL A 60 11.771 1.694 -3.437 1.00 0.00 O ATOM 884 CB VAL A 60 8.687 0.816 -2.975 1.00 0.00 C ATOM 885 CG1 VAL A 60 7.997 1.527 -4.141 1.00 0.00 C ATOM 886 CG2 VAL A 60 7.735 -0.170 -2.294 1.00 0.00 C ATOM 0 H VAL A 60 10.294 -0.220 -1.398 1.00 0.00 H new ATOM 0 HA VAL A 60 9.662 -0.622 -4.186 1.00 0.00 H new ATOM 0 HB VAL A 60 8.969 1.571 -2.241 1.00 0.00 H new ATOM 0 HG11 VAL A 60 7.092 2.018 -3.783 1.00 0.00 H new ATOM 0 HG12 VAL A 60 8.672 2.272 -4.564 1.00 0.00 H new ATOM 0 HG13 VAL A 60 7.735 0.798 -4.908 1.00 0.00 H new ATOM 0 HG21 VAL A 60 6.835 0.355 -1.973 1.00 0.00 H new ATOM 0 HG22 VAL A 60 7.464 -0.958 -2.996 1.00 0.00 H new ATOM 0 HG23 VAL A 60 8.227 -0.611 -1.427 1.00 0.00 H new ATOM 896 N ARG A 61 10.861 1.134 -5.430 1.00 0.00 N ATOM 897 CA ARG A 61 11.742 1.996 -6.200 1.00 0.00 C ATOM 898 C ARG A 61 11.196 3.425 -6.227 1.00 0.00 C ATOM 899 O ARG A 61 10.008 3.635 -6.468 1.00 0.00 O ATOM 900 CB ARG A 61 11.893 1.488 -7.636 1.00 0.00 C ATOM 901 CG ARG A 61 12.649 0.158 -7.670 1.00 0.00 C ATOM 902 CD ARG A 61 13.425 0.003 -8.980 1.00 0.00 C ATOM 903 NE ARG A 61 14.642 -0.809 -8.753 1.00 0.00 N ATOM 904 CZ ARG A 61 15.777 -0.330 -8.227 1.00 0.00 C ATOM 905 NH1 ARG A 61 15.859 0.959 -7.869 1.00 0.00 N ATOM 906 NH2 ARG A 61 16.831 -1.140 -8.058 1.00 0.00 N ATOM 0 H ARG A 61 10.186 0.609 -5.986 1.00 0.00 H new ATOM 0 HA ARG A 61 12.720 1.986 -5.718 1.00 0.00 H new ATOM 0 HB2 ARG A 61 10.908 1.362 -8.087 1.00 0.00 H new ATOM 0 HB3 ARG A 61 12.425 2.228 -8.233 1.00 0.00 H new ATOM 0 HG2 ARG A 61 13.337 0.105 -6.827 1.00 0.00 H new ATOM 0 HG3 ARG A 61 11.946 -0.667 -7.560 1.00 0.00 H new ATOM 0 HD2 ARG A 61 12.795 -0.473 -9.732 1.00 0.00 H new ATOM 0 HD3 ARG A 61 13.699 0.984 -9.368 1.00 0.00 H new ATOM 0 HE ARG A 61 14.614 -1.795 -9.013 1.00 0.00 H new ATOM 0 HH11 ARG A 61 15.057 1.576 -7.997 1.00 0.00 H new ATOM 0 HH12 ARG A 61 16.724 1.323 -7.469 1.00 0.00 H new ATOM 0 HH21 ARG A 61 16.769 -2.121 -8.330 1.00 0.00 H new ATOM 0 HH22 ARG A 61 17.695 -0.775 -7.658 1.00 0.00 H new ATOM 920 N ARG A 62 12.090 4.370 -5.976 1.00 0.00 N ATOM 921 CA ARG A 62 11.712 5.773 -5.967 1.00 0.00 C ATOM 922 C ARG A 62 10.719 6.062 -7.095 1.00 0.00 C ATOM 923 O ARG A 62 9.665 6.653 -6.862 1.00 0.00 O ATOM 924 CB ARG A 62 12.938 6.674 -6.134 1.00 0.00 C ATOM 925 CG ARG A 62 12.552 8.150 -6.023 1.00 0.00 C ATOM 926 CD ARG A 62 12.510 8.811 -7.402 1.00 0.00 C ATOM 927 NE ARG A 62 13.562 9.849 -7.498 1.00 0.00 N ATOM 928 CZ ARG A 62 13.950 10.421 -8.646 1.00 0.00 C ATOM 929 NH1 ARG A 62 13.377 10.060 -9.802 1.00 0.00 N ATOM 930 NH2 ARG A 62 14.912 11.354 -8.638 1.00 0.00 N ATOM 0 H ARG A 62 13.074 4.192 -5.777 1.00 0.00 H new ATOM 0 HA ARG A 62 11.247 5.985 -5.005 1.00 0.00 H new ATOM 0 HB2 ARG A 62 13.680 6.430 -5.373 1.00 0.00 H new ATOM 0 HB3 ARG A 62 13.402 6.487 -7.103 1.00 0.00 H new ATOM 0 HG2 ARG A 62 11.577 8.240 -5.543 1.00 0.00 H new ATOM 0 HG3 ARG A 62 13.269 8.670 -5.388 1.00 0.00 H new ATOM 0 HD2 ARG A 62 12.656 8.060 -8.179 1.00 0.00 H new ATOM 0 HD3 ARG A 62 11.530 9.258 -7.571 1.00 0.00 H new ATOM 0 HE ARG A 62 14.020 10.147 -6.637 1.00 0.00 H new ATOM 0 HH11 ARG A 62 12.645 9.350 -9.808 1.00 0.00 H new ATOM 0 HH12 ARG A 62 13.673 10.496 -10.676 1.00 0.00 H new ATOM 0 HH21 ARG A 62 15.349 11.629 -7.758 1.00 0.00 H new ATOM 0 HH22 ARG A 62 15.207 11.789 -9.512 1.00 0.00 H new ATOM 944 N GLN A 63 11.089 5.632 -8.292 1.00 0.00 N ATOM 945 CA GLN A 63 10.244 5.837 -9.455 1.00 0.00 C ATOM 946 C GLN A 63 8.870 5.202 -9.232 1.00 0.00 C ATOM 947 O GLN A 63 7.846 5.794 -9.570 1.00 0.00 O ATOM 948 CB GLN A 63 10.906 5.283 -10.719 1.00 0.00 C ATOM 949 CG GLN A 63 10.583 3.798 -10.900 1.00 0.00 C ATOM 950 CD GLN A 63 11.309 3.225 -12.119 1.00 0.00 C ATOM 951 OE1 GLN A 63 10.737 3.026 -13.178 1.00 0.00 O ATOM 952 NE2 GLN A 63 12.597 2.970 -11.911 1.00 0.00 N ATOM 0 H GLN A 63 11.963 5.142 -8.481 1.00 0.00 H new ATOM 0 HA GLN A 63 10.108 6.909 -9.596 1.00 0.00 H new ATOM 0 HB2 GLN A 63 10.562 5.842 -11.589 1.00 0.00 H new ATOM 0 HB3 GLN A 63 11.986 5.419 -10.658 1.00 0.00 H new ATOM 0 HG2 GLN A 63 10.875 3.247 -10.006 1.00 0.00 H new ATOM 0 HG3 GLN A 63 9.507 3.668 -11.018 1.00 0.00 H new ATOM 0 HE21 GLN A 63 13.014 3.160 -11.000 1.00 0.00 H new ATOM 0 HE22 GLN A 63 13.168 2.584 -12.663 1.00 0.00 H new ATOM 961 N VAL A 64 8.893 4.004 -8.665 1.00 0.00 N ATOM 962 CA VAL A 64 7.662 3.282 -8.393 1.00 0.00 C ATOM 963 C VAL A 64 6.888 4.001 -7.286 1.00 0.00 C ATOM 964 O VAL A 64 5.678 4.193 -7.394 1.00 0.00 O ATOM 965 CB VAL A 64 7.975 1.823 -8.053 1.00 0.00 C ATOM 966 CG1 VAL A 64 6.693 1.041 -7.763 1.00 0.00 C ATOM 967 CG2 VAL A 64 8.780 1.161 -9.172 1.00 0.00 C ATOM 0 H VAL A 64 9.744 3.516 -8.387 1.00 0.00 H new ATOM 0 HA VAL A 64 7.025 3.266 -9.277 1.00 0.00 H new ATOM 0 HB VAL A 64 8.585 1.812 -7.150 1.00 0.00 H new ATOM 0 HG11 VAL A 64 6.943 0.007 -7.524 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.174 1.493 -6.918 1.00 0.00 H new ATOM 0 HG13 VAL A 64 6.046 1.064 -8.640 1.00 0.00 H new ATOM 0 HG21 VAL A 64 8.989 0.125 -8.906 1.00 0.00 H new ATOM 0 HG22 VAL A 64 8.206 1.189 -10.098 1.00 0.00 H new ATOM 0 HG23 VAL A 64 9.719 1.697 -9.311 1.00 0.00 H new ATOM 977 N LEU A 65 7.618 4.378 -6.246 1.00 0.00 N ATOM 978 CA LEU A 65 7.015 5.071 -5.121 1.00 0.00 C ATOM 979 C LEU A 65 6.414 6.393 -5.604 1.00 0.00 C ATOM 980 O LEU A 65 5.240 6.669 -5.364 1.00 0.00 O ATOM 981 CB LEU A 65 8.030 5.235 -3.987 1.00 0.00 C ATOM 982 CG LEU A 65 7.482 5.071 -2.568 1.00 0.00 C ATOM 983 CD1 LEU A 65 8.547 5.417 -1.525 1.00 0.00 C ATOM 984 CD2 LEU A 65 6.204 5.890 -2.375 1.00 0.00 C ATOM 0 H LEU A 65 8.621 4.216 -6.159 1.00 0.00 H new ATOM 0 HA LEU A 65 6.198 4.482 -4.705 1.00 0.00 H new ATOM 0 HB2 LEU A 65 8.829 4.508 -4.133 1.00 0.00 H new ATOM 0 HB3 LEU A 65 8.480 6.224 -4.069 1.00 0.00 H new ATOM 0 HG LEU A 65 7.218 4.023 -2.424 1.00 0.00 H new ATOM 0 HD11 LEU A 65 8.131 5.292 -0.525 1.00 0.00 H new ATOM 0 HD12 LEU A 65 9.404 4.755 -1.647 1.00 0.00 H new ATOM 0 HD13 LEU A 65 8.865 6.451 -1.659 1.00 0.00 H new ATOM 0 HD21 LEU A 65 5.836 5.755 -1.358 1.00 0.00 H new ATOM 0 HD22 LEU A 65 6.418 6.945 -2.547 1.00 0.00 H new ATOM 0 HD23 LEU A 65 5.446 5.554 -3.083 1.00 0.00 H new ATOM 996 N LYS A 66 7.247 7.175 -6.275 1.00 0.00 N ATOM 997 CA LYS A 66 6.813 8.461 -6.793 1.00 0.00 C ATOM 998 C LYS A 66 5.602 8.255 -7.706 1.00 0.00 C ATOM 999 O LYS A 66 4.606 8.967 -7.592 1.00 0.00 O ATOM 1000 CB LYS A 66 7.977 9.186 -7.471 1.00 0.00 C ATOM 1001 CG LYS A 66 7.556 10.582 -7.937 1.00 0.00 C ATOM 1002 CD LYS A 66 8.729 11.319 -8.586 1.00 0.00 C ATOM 1003 CE LYS A 66 8.287 12.037 -9.862 1.00 0.00 C ATOM 1004 NZ LYS A 66 9.458 12.360 -10.708 1.00 0.00 N ATOM 0 H LYS A 66 8.220 6.943 -6.472 1.00 0.00 H new ATOM 0 HA LYS A 66 6.493 9.111 -5.979 1.00 0.00 H new ATOM 0 HB2 LYS A 66 8.814 9.267 -6.777 1.00 0.00 H new ATOM 0 HB3 LYS A 66 8.326 8.604 -8.324 1.00 0.00 H new ATOM 0 HG2 LYS A 66 6.735 10.500 -8.649 1.00 0.00 H new ATOM 0 HG3 LYS A 66 7.185 11.157 -7.088 1.00 0.00 H new ATOM 0 HD2 LYS A 66 9.143 12.042 -7.883 1.00 0.00 H new ATOM 0 HD3 LYS A 66 9.524 10.611 -8.820 1.00 0.00 H new ATOM 0 HE2 LYS A 66 7.592 11.408 -10.418 1.00 0.00 H new ATOM 0 HE3 LYS A 66 7.753 12.952 -9.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 9.140 12.847 -11.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 10.107 12.978 -10.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 9.951 11.482 -10.968 1.00 0.00 H new ATOM 1018 N ILE A 67 5.728 7.277 -8.591 1.00 0.00 N ATOM 1019 CA ILE A 67 4.656 6.969 -9.523 1.00 0.00 C ATOM 1020 C ILE A 67 3.456 6.419 -8.749 1.00 0.00 C ATOM 1021 O ILE A 67 2.315 6.552 -9.189 1.00 0.00 O ATOM 1022 CB ILE A 67 5.157 6.034 -10.626 1.00 0.00 C ATOM 1023 CG1 ILE A 67 6.248 6.708 -11.461 1.00 0.00 C ATOM 1024 CG2 ILE A 67 3.998 5.536 -11.491 1.00 0.00 C ATOM 1025 CD1 ILE A 67 7.193 5.669 -12.069 1.00 0.00 C ATOM 0 H ILE A 67 6.556 6.688 -8.683 1.00 0.00 H new ATOM 0 HA ILE A 67 4.321 7.873 -10.031 1.00 0.00 H new ATOM 0 HB ILE A 67 5.606 5.159 -10.155 1.00 0.00 H new ATOM 0 HG12 ILE A 67 5.791 7.298 -12.255 1.00 0.00 H new ATOM 0 HG13 ILE A 67 6.814 7.399 -10.836 1.00 0.00 H new ATOM 0 HG21 ILE A 67 4.382 4.874 -12.267 1.00 0.00 H new ATOM 0 HG22 ILE A 67 3.287 4.993 -10.869 1.00 0.00 H new ATOM 0 HG23 ILE A 67 3.498 6.387 -11.955 1.00 0.00 H new ATOM 0 HD11 ILE A 67 7.959 6.174 -12.658 1.00 0.00 H new ATOM 0 HD12 ILE A 67 7.667 5.097 -11.271 1.00 0.00 H new ATOM 0 HD13 ILE A 67 6.627 4.995 -12.712 1.00 0.00 H new ATOM 1037 N TRP A 68 3.755 5.812 -7.610 1.00 0.00 N ATOM 1038 CA TRP A 68 2.715 5.241 -6.771 1.00 0.00 C ATOM 1039 C TRP A 68 1.969 6.392 -6.094 1.00 0.00 C ATOM 1040 O TRP A 68 0.739 6.431 -6.103 1.00 0.00 O ATOM 1041 CB TRP A 68 3.302 4.241 -5.773 1.00 0.00 C ATOM 1042 CG TRP A 68 2.261 3.583 -4.866 1.00 0.00 C ATOM 1043 CD1 TRP A 68 1.737 2.353 -4.968 1.00 0.00 C ATOM 1044 CD2 TRP A 68 1.636 4.172 -3.706 1.00 0.00 C ATOM 1045 NE1 TRP A 68 0.823 2.109 -3.963 1.00 0.00 N ATOM 1046 CE2 TRP A 68 0.760 3.250 -3.172 1.00 0.00 C ATOM 1047 CE3 TRP A 68 1.805 5.443 -3.129 1.00 0.00 C ATOM 1048 CZ2 TRP A 68 -0.017 3.500 -2.034 1.00 0.00 C ATOM 1049 CZ3 TRP A 68 1.022 5.677 -1.992 1.00 0.00 C ATOM 1050 CH2 TRP A 68 0.135 4.759 -1.441 1.00 0.00 C ATOM 0 H TRP A 68 4.703 5.703 -7.248 1.00 0.00 H new ATOM 0 HA TRP A 68 2.006 4.671 -7.371 1.00 0.00 H new ATOM 0 HB2 TRP A 68 3.833 3.464 -6.323 1.00 0.00 H new ATOM 0 HB3 TRP A 68 4.038 4.752 -5.153 1.00 0.00 H new ATOM 0 HD1 TRP A 68 1.997 1.643 -5.739 1.00 0.00 H new ATOM 0 HE1 TRP A 68 0.291 1.249 -3.826 1.00 0.00 H new ATOM 0 HE3 TRP A 68 2.485 6.180 -3.531 1.00 0.00 H new ATOM 0 HZ2 TRP A 68 -0.697 2.761 -1.635 1.00 0.00 H new ATOM 0 HZ3 TRP A 68 1.114 6.639 -1.509 1.00 0.00 H new ATOM 0 HH2 TRP A 68 -0.434 5.016 -0.560 1.00 0.00 H new ATOM 1061 N MET A 69 2.743 7.303 -5.522 1.00 0.00 N ATOM 1062 CA MET A 69 2.171 8.452 -4.842 1.00 0.00 C ATOM 1063 C MET A 69 1.430 9.359 -5.826 1.00 0.00 C ATOM 1064 O MET A 69 0.267 9.695 -5.612 1.00 0.00 O ATOM 1065 CB MET A 69 3.284 9.245 -4.155 1.00 0.00 C ATOM 1066 CG MET A 69 4.179 8.325 -3.322 1.00 0.00 C ATOM 1067 SD MET A 69 5.884 8.831 -3.474 1.00 0.00 S ATOM 1068 CE MET A 69 5.814 10.411 -2.646 1.00 0.00 C ATOM 0 H MET A 69 3.762 7.268 -5.516 1.00 0.00 H new ATOM 0 HA MET A 69 1.457 8.093 -4.100 1.00 0.00 H new ATOM 0 HB2 MET A 69 3.884 9.761 -4.905 1.00 0.00 H new ATOM 0 HB3 MET A 69 2.847 10.011 -3.514 1.00 0.00 H new ATOM 0 HG2 MET A 69 3.874 8.356 -2.276 1.00 0.00 H new ATOM 0 HG3 MET A 69 4.066 7.294 -3.656 1.00 0.00 H new ATOM 0 HE1 MET A 69 6.731 10.565 -2.078 1.00 0.00 H new ATOM 0 HE2 MET A 69 5.708 11.205 -3.385 1.00 0.00 H new ATOM 0 HE3 MET A 69 4.960 10.429 -1.969 1.00 0.00 H new ATOM 1078 N HIS A 70 2.135 9.730 -6.885 1.00 0.00 N ATOM 1079 CA HIS A 70 1.559 10.592 -7.903 1.00 0.00 C ATOM 1080 C HIS A 70 0.270 9.964 -8.437 1.00 0.00 C ATOM 1081 O HIS A 70 -0.773 10.616 -8.476 1.00 0.00 O ATOM 1082 CB HIS A 70 2.577 10.884 -9.007 1.00 0.00 C ATOM 1083 CG HIS A 70 2.304 12.157 -9.773 1.00 0.00 C ATOM 1084 ND1 HIS A 70 2.571 13.414 -9.259 1.00 0.00 N ATOM 1085 CD2 HIS A 70 1.786 12.353 -11.020 1.00 0.00 C ATOM 1086 CE1 HIS A 70 2.225 14.318 -10.163 1.00 0.00 C ATOM 1087 NE2 HIS A 70 1.738 13.659 -11.253 1.00 0.00 N ATOM 0 H HIS A 70 3.100 9.449 -7.060 1.00 0.00 H new ATOM 0 HA HIS A 70 1.299 11.555 -7.464 1.00 0.00 H new ATOM 0 HB2 HIS A 70 3.571 10.945 -8.564 1.00 0.00 H new ATOM 0 HB3 HIS A 70 2.590 10.047 -9.706 1.00 0.00 H new ATOM 0 HD2 HIS A 70 1.469 11.578 -11.702 1.00 0.00 H new ATOM 0 HE1 HIS A 70 2.313 15.389 -10.056 1.00 0.00 H new ATOM 0 HE2 HIS A 70 1.393 14.098 -12.107 1.00 0.00 H new ATOM 1095 N ASN A 71 0.383 8.706 -8.836 1.00 0.00 N ATOM 1096 CA ASN A 71 -0.760 7.983 -9.366 1.00 0.00 C ATOM 1097 C ASN A 71 -1.932 8.104 -8.390 1.00 0.00 C ATOM 1098 O ASN A 71 -3.076 8.279 -8.806 1.00 0.00 O ATOM 1099 CB ASN A 71 -0.441 6.497 -9.539 1.00 0.00 C ATOM 1100 CG ASN A 71 0.219 6.232 -10.894 1.00 0.00 C ATOM 1101 OD1 ASN A 71 1.090 7.166 -11.264 1.00 0.00 O flip ATOM 1102 ND2 ASN A 71 -0.046 5.244 -11.560 1.00 0.00 N flip ATOM 0 H ASN A 71 1.249 8.169 -8.803 1.00 0.00 H new ATOM 0 HA ASN A 71 -1.010 8.413 -10.336 1.00 0.00 H new ATOM 0 HB2 ASN A 71 0.220 6.168 -8.738 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -1.357 5.913 -9.456 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -0.725 4.565 -11.217 1.00 0.00 H new ATOM 0 HD22 ASN A 71 0.412 5.098 -12.460 1.00 0.00 H new ATOM 1109 N ASN A 72 -1.606 8.005 -7.109 1.00 0.00 N ATOM 1110 CA ASN A 72 -2.617 8.101 -6.070 1.00 0.00 C ATOM 1111 C ASN A 72 -3.209 9.512 -6.070 1.00 0.00 C ATOM 1112 O ASN A 72 -4.361 9.706 -6.456 1.00 0.00 O ATOM 1113 CB ASN A 72 -2.014 7.841 -4.689 1.00 0.00 C ATOM 1114 CG ASN A 72 -2.153 6.368 -4.298 1.00 0.00 C ATOM 1115 OD1 ASN A 72 -3.091 5.961 -3.634 1.00 0.00 O ATOM 1116 ND2 ASN A 72 -1.168 5.594 -4.747 1.00 0.00 N ATOM 0 H ASN A 72 -0.656 7.859 -6.768 1.00 0.00 H new ATOM 0 HA ASN A 72 -3.383 7.353 -6.275 1.00 0.00 H new ATOM 0 HB2 ASN A 72 -0.961 8.123 -4.689 1.00 0.00 H new ATOM 0 HB3 ASN A 72 -2.511 8.466 -3.948 1.00 0.00 H new ATOM 0 HD21 ASN A 72 -1.169 4.595 -4.540 1.00 0.00 H new ATOM 0 HD22 ASN A 72 -0.412 5.999 -5.298 1.00 0.00 H new ATOM 1123 N LYS A 73 -2.395 10.461 -5.631 1.00 0.00 N ATOM 1124 CA LYS A 73 -2.823 11.848 -5.575 1.00 0.00 C ATOM 1125 C LYS A 73 -3.559 12.203 -6.869 1.00 0.00 C ATOM 1126 O LYS A 73 -3.402 11.524 -7.882 1.00 0.00 O ATOM 1127 CB LYS A 73 -1.636 12.764 -5.272 1.00 0.00 C ATOM 1128 CG LYS A 73 -1.046 13.342 -6.560 1.00 0.00 C ATOM 1129 CD LYS A 73 0.304 14.011 -6.293 1.00 0.00 C ATOM 1130 CE LYS A 73 0.148 15.527 -6.165 1.00 0.00 C ATOM 1131 NZ LYS A 73 0.247 15.940 -4.747 1.00 0.00 N ATOM 0 H LYS A 73 -1.441 10.296 -5.311 1.00 0.00 H new ATOM 0 HA LYS A 73 -3.527 11.996 -4.756 1.00 0.00 H new ATOM 0 HB2 LYS A 73 -1.956 13.575 -4.618 1.00 0.00 H new ATOM 0 HB3 LYS A 73 -0.869 12.206 -4.735 1.00 0.00 H new ATOM 0 HG2 LYS A 73 -0.923 12.548 -7.296 1.00 0.00 H new ATOM 0 HG3 LYS A 73 -1.738 14.068 -6.987 1.00 0.00 H new ATOM 0 HD2 LYS A 73 0.739 13.608 -5.378 1.00 0.00 H new ATOM 0 HD3 LYS A 73 0.995 13.780 -7.104 1.00 0.00 H new ATOM 0 HE2 LYS A 73 0.918 16.029 -6.751 1.00 0.00 H new ATOM 0 HE3 LYS A 73 -0.814 15.835 -6.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 0.139 16.972 -4.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 -0.504 15.476 -4.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 1.175 15.663 -4.369 1.00 0.00 H new