USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 347 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 396 CYS SG : rot 159:sc= -2.88! USER MOD Set 1.2: A 398 HIS : no HE2:sc= -2.64! C(o=-15!,f=-25!) USER MOD Set 1.3: A 416 CYS SG : rot 85:sc= -2.13! USER MOD Set 1.4: A 419 CYS SG : rot 130:sc= -6.56! USER MOD Set 1.5: A 421 CYS SG : rot 103:sc= -0.541! USER MOD Set 2.1: A 381 CYS SG : rot -124:sc= -1.51! USER MOD Set 2.2: A 384 CYS SG : rot -130:sc= -3.24! USER MOD Set 2.3: A 387 ASN : amide:sc=-0.00422 K(o=-13,f=-15) USER MOD Set 2.4: A 401 CYS SG : rot -58:sc= -3.81! USER MOD Set 2.5: A 403 SER OG : rot -170:sc= 0.00732 USER MOD Set 2.6: A 404 CYS SG : rot 77:sc= -3.95! USER MOD Single : A 382 LYS NZ :NH3+ 166:sc= -0.053 (180deg=-0.266) USER MOD Single : A 389 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 392 LYS NZ :NH3+ -165:sc= 1.18 (180deg=1.09) USER MOD Single : A 400 MET CE :methyl -112:sc= -1.61 (180deg=-5.57!) USER MOD Single : A 402 THR OG1 : rot 83:sc= 0.932 USER MOD Single : A 406 THR OG1 : rot 85:sc= 1.27 USER MOD Single : A 407 SER OG : rot 180:sc= 0 USER MOD Single : A 409 GLN : amide:sc= -1.07 K(o=-1.1,f=-4.7!) USER MOD Single : A 411 SER OG : rot -44:sc= 0.236 USER MOD Single : A 414 GLN : amide:sc= -0.0153 K(o=-0.015,f=-1.1) USER MOD Single : A 424 LYS NZ :NH3+ -161:sc= -0.0636 (180deg=-0.45) USER MOD Single : A 426 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 394 N LEU A 380 9.245 -9.586 -1.418 1.00 0.00 N ATOM 395 CA LEU A 380 8.499 -10.363 -0.442 1.00 0.00 C ATOM 396 C LEU A 380 8.306 -11.824 -0.819 1.00 0.00 C ATOM 397 O LEU A 380 8.222 -12.186 -2.005 1.00 0.00 O ATOM 398 CB LEU A 380 7.158 -9.720 -0.081 1.00 0.00 C ATOM 399 CG LEU A 380 7.225 -8.353 0.611 1.00 0.00 C ATOM 400 CD1 LEU A 380 5.831 -7.876 0.962 1.00 0.00 C ATOM 401 CD2 LEU A 380 8.099 -8.410 1.859 1.00 0.00 C ATOM 0 HA LEU A 380 9.134 -10.356 0.444 1.00 0.00 H new ATOM 0 HB2 LEU A 380 6.573 -9.613 -0.994 1.00 0.00 H new ATOM 0 HB3 LEU A 380 6.613 -10.406 0.568 1.00 0.00 H new ATOM 0 HG LEU A 380 7.677 -7.643 -0.082 1.00 0.00 H new ATOM 0 HD11 LEU A 380 5.892 -6.905 1.453 1.00 0.00 H new ATOM 0 HD12 LEU A 380 5.237 -7.787 0.052 1.00 0.00 H new ATOM 0 HD13 LEU A 380 5.359 -8.593 1.634 1.00 0.00 H new ATOM 0 HD21 LEU A 380 8.128 -7.427 2.328 1.00 0.00 H new ATOM 0 HD22 LEU A 380 7.685 -9.135 2.560 1.00 0.00 H new ATOM 0 HD23 LEU A 380 9.110 -8.709 1.582 1.00 0.00 H new ATOM 413 N CYS A 381 8.267 -12.650 0.212 1.00 0.00 N ATOM 414 CA CYS A 381 7.982 -14.053 0.119 1.00 0.00 C ATOM 415 C CYS A 381 6.521 -14.189 -0.240 1.00 0.00 C ATOM 416 O CYS A 381 5.657 -13.850 0.553 1.00 0.00 O ATOM 417 CB CYS A 381 8.271 -14.700 1.492 1.00 0.00 C ATOM 418 SG CYS A 381 7.687 -16.442 1.755 1.00 0.00 S ATOM 0 H CYS A 381 8.441 -12.341 1.168 1.00 0.00 H new ATOM 0 HA CYS A 381 8.595 -14.547 -0.635 1.00 0.00 H new ATOM 0 HB2 CYS A 381 9.349 -14.678 1.655 1.00 0.00 H new ATOM 0 HB3 CYS A 381 7.819 -14.074 2.261 1.00 0.00 H new ATOM 0 HG CYS A 381 6.926 -16.490 2.808 1.00 0.00 H new ATOM 423 N LYS A 382 6.260 -14.673 -1.423 1.00 0.00 N ATOM 424 CA LYS A 382 4.914 -14.748 -1.973 1.00 0.00 C ATOM 425 C LYS A 382 3.985 -15.637 -1.115 1.00 0.00 C ATOM 426 O LYS A 382 2.790 -15.393 -1.049 1.00 0.00 O ATOM 427 CB LYS A 382 5.003 -15.219 -3.448 1.00 0.00 C ATOM 428 CG LYS A 382 3.743 -15.035 -4.310 1.00 0.00 C ATOM 429 CD LYS A 382 2.660 -16.072 -4.050 1.00 0.00 C ATOM 430 CE LYS A 382 1.428 -15.804 -4.899 1.00 0.00 C ATOM 431 NZ LYS A 382 1.735 -15.816 -6.343 1.00 0.00 N ATOM 0 H LYS A 382 6.979 -15.034 -2.049 1.00 0.00 H new ATOM 0 HA LYS A 382 4.458 -13.758 -1.951 1.00 0.00 H new ATOM 0 HB2 LYS A 382 5.824 -14.685 -3.927 1.00 0.00 H new ATOM 0 HB3 LYS A 382 5.266 -16.277 -3.452 1.00 0.00 H new ATOM 0 HG2 LYS A 382 3.332 -14.042 -4.128 1.00 0.00 H new ATOM 0 HG3 LYS A 382 4.026 -15.075 -5.362 1.00 0.00 H new ATOM 0 HD2 LYS A 382 3.046 -17.068 -4.269 1.00 0.00 H new ATOM 0 HD3 LYS A 382 2.387 -16.060 -2.995 1.00 0.00 H new ATOM 0 HE2 LYS A 382 0.669 -16.557 -4.684 1.00 0.00 H new ATOM 0 HE3 LYS A 382 1.004 -14.837 -4.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 382 0.849 -15.867 -6.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 382 2.247 -14.947 -6.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 382 2.326 -16.643 -6.565 1.00 0.00 H new ATOM 445 N ILE A 383 4.557 -16.617 -0.425 1.00 0.00 N ATOM 446 CA ILE A 383 3.773 -17.558 0.394 1.00 0.00 C ATOM 447 C ILE A 383 3.035 -16.824 1.513 1.00 0.00 C ATOM 448 O ILE A 383 1.816 -16.960 1.667 1.00 0.00 O ATOM 449 CB ILE A 383 4.678 -18.644 1.041 1.00 0.00 C ATOM 450 CG1 ILE A 383 5.498 -19.354 -0.023 1.00 0.00 C ATOM 451 CG2 ILE A 383 3.830 -19.663 1.818 1.00 0.00 C ATOM 452 CD1 ILE A 383 6.476 -20.368 0.527 1.00 0.00 C ATOM 0 H ILE A 383 5.563 -16.788 -0.411 1.00 0.00 H new ATOM 0 HA ILE A 383 3.058 -18.034 -0.277 1.00 0.00 H new ATOM 0 HB ILE A 383 5.356 -18.151 1.738 1.00 0.00 H new ATOM 0 HG12 ILE A 383 4.821 -19.856 -0.714 1.00 0.00 H new ATOM 0 HG13 ILE A 383 6.048 -18.610 -0.600 1.00 0.00 H new ATOM 0 HG21 ILE A 383 4.482 -20.415 2.263 1.00 0.00 H new ATOM 0 HG22 ILE A 383 3.276 -19.151 2.605 1.00 0.00 H new ATOM 0 HG23 ILE A 383 3.129 -20.147 1.138 1.00 0.00 H new ATOM 0 HD11 ILE A 383 7.022 -20.830 -0.295 1.00 0.00 H new ATOM 0 HD12 ILE A 383 7.179 -19.870 1.195 1.00 0.00 H new ATOM 0 HD13 ILE A 383 5.933 -21.135 1.079 1.00 0.00 H new ATOM 464 N CYS A 384 3.768 -16.029 2.253 1.00 0.00 N ATOM 465 CA CYS A 384 3.237 -15.364 3.409 1.00 0.00 C ATOM 466 C CYS A 384 2.873 -13.909 3.119 1.00 0.00 C ATOM 467 O CYS A 384 1.903 -13.387 3.662 1.00 0.00 O ATOM 468 CB CYS A 384 4.266 -15.486 4.547 1.00 0.00 C ATOM 469 SG CYS A 384 6.030 -15.248 3.998 1.00 0.00 S ATOM 0 H CYS A 384 4.750 -15.827 2.067 1.00 0.00 H new ATOM 0 HA CYS A 384 2.304 -15.842 3.707 1.00 0.00 H new ATOM 0 HB2 CYS A 384 4.032 -14.749 5.315 1.00 0.00 H new ATOM 0 HB3 CYS A 384 4.169 -16.469 5.008 1.00 0.00 H new ATOM 0 HG CYS A 384 6.761 -16.223 4.452 1.00 0.00 H new ATOM 474 N ALA A 385 3.670 -13.276 2.245 1.00 0.00 N ATOM 475 CA ALA A 385 3.572 -11.849 1.873 1.00 0.00 C ATOM 476 C ALA A 385 3.971 -10.952 3.046 1.00 0.00 C ATOM 477 O ALA A 385 3.857 -9.724 3.003 1.00 0.00 O ATOM 478 CB ALA A 385 2.196 -11.483 1.308 1.00 0.00 C ATOM 0 H ALA A 385 4.427 -13.756 1.759 1.00 0.00 H new ATOM 0 HA ALA A 385 4.282 -11.675 1.065 1.00 0.00 H new ATOM 0 HB1 ALA A 385 2.178 -10.424 1.051 1.00 0.00 H new ATOM 0 HB2 ALA A 385 2.000 -12.076 0.415 1.00 0.00 H new ATOM 0 HB3 ALA A 385 1.430 -11.688 2.055 1.00 0.00 H new ATOM 484 N GLU A 386 4.483 -11.582 4.063 1.00 0.00 N ATOM 485 CA GLU A 386 4.899 -10.926 5.265 1.00 0.00 C ATOM 486 C GLU A 386 6.388 -10.765 5.277 1.00 0.00 C ATOM 487 O GLU A 386 6.913 -9.654 5.337 1.00 0.00 O ATOM 488 CB GLU A 386 4.452 -11.743 6.466 1.00 0.00 C ATOM 489 CG GLU A 386 2.954 -11.807 6.630 1.00 0.00 C ATOM 490 CD GLU A 386 2.379 -10.449 6.901 1.00 0.00 C ATOM 491 OE1 GLU A 386 2.529 -9.956 8.034 1.00 0.00 O ATOM 492 OE2 GLU A 386 1.779 -9.839 5.987 1.00 0.00 O ATOM 0 H GLU A 386 4.626 -12.592 4.078 1.00 0.00 H new ATOM 0 HA GLU A 386 4.443 -9.937 5.311 1.00 0.00 H new ATOM 0 HB2 GLU A 386 4.842 -12.756 6.371 1.00 0.00 H new ATOM 0 HB3 GLU A 386 4.890 -11.316 7.368 1.00 0.00 H new ATOM 0 HG2 GLU A 386 2.504 -12.222 5.728 1.00 0.00 H new ATOM 0 HG3 GLU A 386 2.704 -12.481 7.449 1.00 0.00 H new ATOM 499 N ASN A 387 7.061 -11.865 5.183 1.00 0.00 N ATOM 500 CA ASN A 387 8.494 -11.870 5.235 1.00 0.00 C ATOM 501 C ASN A 387 9.059 -11.678 3.862 1.00 0.00 C ATOM 502 O ASN A 387 8.363 -11.881 2.858 1.00 0.00 O ATOM 503 CB ASN A 387 9.010 -13.171 5.840 1.00 0.00 C ATOM 504 CG ASN A 387 8.702 -13.320 7.316 1.00 0.00 C ATOM 505 OD1 ASN A 387 8.645 -12.340 8.062 1.00 0.00 O ATOM 506 ND2 ASN A 387 8.479 -14.527 7.744 1.00 0.00 N ATOM 0 H ASN A 387 6.638 -12.786 5.068 1.00 0.00 H new ATOM 0 HA ASN A 387 8.818 -11.046 5.871 1.00 0.00 H new ATOM 0 HB2 ASN A 387 8.573 -14.011 5.300 1.00 0.00 H new ATOM 0 HB3 ASN A 387 10.089 -13.226 5.696 1.00 0.00 H new ATOM 0 HD21 ASN A 387 8.248 -14.686 8.725 1.00 0.00 H new ATOM 0 HD22 ASN A 387 8.535 -15.315 7.099 1.00 0.00 H new ATOM 513 N ASP A 388 10.285 -11.280 3.809 1.00 0.00 N ATOM 514 CA ASP A 388 10.987 -11.078 2.568 1.00 0.00 C ATOM 515 C ASP A 388 11.635 -12.379 2.156 1.00 0.00 C ATOM 516 O ASP A 388 11.855 -13.249 2.987 1.00 0.00 O ATOM 517 CB ASP A 388 12.039 -9.980 2.718 1.00 0.00 C ATOM 518 CG ASP A 388 13.113 -10.331 3.717 1.00 0.00 C ATOM 519 OD1 ASP A 388 12.798 -10.534 4.912 1.00 0.00 O ATOM 520 OD2 ASP A 388 14.290 -10.366 3.346 1.00 0.00 O ATOM 0 H ASP A 388 10.846 -11.080 4.637 1.00 0.00 H new ATOM 0 HA ASP A 388 10.282 -10.762 1.799 1.00 0.00 H new ATOM 0 HB2 ASP A 388 12.499 -9.790 1.749 1.00 0.00 H new ATOM 0 HB3 ASP A 388 11.551 -9.055 3.026 1.00 0.00 H new ATOM 525 N LYS A 389 11.905 -12.531 0.887 1.00 0.00 N ATOM 526 CA LYS A 389 12.484 -13.753 0.407 1.00 0.00 C ATOM 527 C LYS A 389 13.987 -13.758 0.709 1.00 0.00 C ATOM 528 O LYS A 389 14.753 -12.907 0.230 1.00 0.00 O ATOM 529 CB LYS A 389 12.148 -13.978 -1.091 1.00 0.00 C ATOM 530 CG LYS A 389 12.912 -13.122 -2.086 1.00 0.00 C ATOM 531 CD LYS A 389 12.243 -13.119 -3.434 1.00 0.00 C ATOM 532 CE LYS A 389 13.124 -12.485 -4.491 1.00 0.00 C ATOM 533 NZ LYS A 389 12.432 -12.424 -5.791 1.00 0.00 N ATOM 0 H LYS A 389 11.733 -11.826 0.171 1.00 0.00 H new ATOM 0 HA LYS A 389 12.048 -14.603 0.932 1.00 0.00 H new ATOM 0 HB2 LYS A 389 12.331 -15.026 -1.329 1.00 0.00 H new ATOM 0 HB3 LYS A 389 11.082 -13.800 -1.233 1.00 0.00 H new ATOM 0 HG2 LYS A 389 12.983 -12.101 -1.711 1.00 0.00 H new ATOM 0 HG3 LYS A 389 13.931 -13.497 -2.184 1.00 0.00 H new ATOM 0 HD2 LYS A 389 12.004 -14.142 -3.725 1.00 0.00 H new ATOM 0 HD3 LYS A 389 11.300 -12.576 -3.372 1.00 0.00 H new ATOM 0 HE2 LYS A 389 13.407 -11.480 -4.178 1.00 0.00 H new ATOM 0 HE3 LYS A 389 14.046 -13.058 -4.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 389 13.057 -11.986 -6.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 389 12.184 -13.386 -6.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 389 11.565 -11.857 -5.697 1.00 0.00 H new ATOM 547 N ASP A 390 14.383 -14.664 1.552 1.00 0.00 N ATOM 548 CA ASP A 390 15.759 -14.751 2.000 1.00 0.00 C ATOM 549 C ASP A 390 16.401 -16.076 1.675 1.00 0.00 C ATOM 550 O ASP A 390 17.602 -16.250 1.878 1.00 0.00 O ATOM 551 CB ASP A 390 15.911 -14.416 3.500 1.00 0.00 C ATOM 552 CG ASP A 390 14.939 -15.140 4.425 1.00 0.00 C ATOM 553 OD1 ASP A 390 14.744 -16.361 4.310 1.00 0.00 O ATOM 554 OD2 ASP A 390 14.357 -14.473 5.328 1.00 0.00 O ATOM 0 H ASP A 390 13.767 -15.370 1.955 1.00 0.00 H new ATOM 0 HA ASP A 390 16.297 -13.990 1.435 1.00 0.00 H new ATOM 0 HB2 ASP A 390 16.929 -14.655 3.809 1.00 0.00 H new ATOM 0 HB3 ASP A 390 15.782 -13.342 3.632 1.00 0.00 H new ATOM 559 N VAL A 391 15.642 -16.995 1.134 1.00 0.00 N ATOM 560 CA VAL A 391 16.183 -18.278 0.800 1.00 0.00 C ATOM 561 C VAL A 391 15.751 -18.708 -0.607 1.00 0.00 C ATOM 562 O VAL A 391 14.576 -18.571 -1.002 1.00 0.00 O ATOM 563 CB VAL A 391 15.828 -19.347 1.870 1.00 0.00 C ATOM 564 CG1 VAL A 391 14.346 -19.646 1.913 1.00 0.00 C ATOM 565 CG2 VAL A 391 16.645 -20.609 1.691 1.00 0.00 C ATOM 0 H VAL A 391 14.652 -16.875 0.918 1.00 0.00 H new ATOM 0 HA VAL A 391 17.269 -18.189 0.795 1.00 0.00 H new ATOM 0 HB VAL A 391 16.091 -18.920 2.838 1.00 0.00 H new ATOM 0 HG11 VAL A 391 14.149 -20.399 2.676 1.00 0.00 H new ATOM 0 HG12 VAL A 391 13.798 -18.735 2.152 1.00 0.00 H new ATOM 0 HG13 VAL A 391 14.022 -20.020 0.942 1.00 0.00 H new ATOM 0 HG21 VAL A 391 16.369 -21.333 2.458 1.00 0.00 H new ATOM 0 HG22 VAL A 391 16.450 -21.032 0.705 1.00 0.00 H new ATOM 0 HG23 VAL A 391 17.705 -20.372 1.781 1.00 0.00 H new ATOM 575 N LYS A 392 16.714 -19.137 -1.363 1.00 0.00 N ATOM 576 CA LYS A 392 16.542 -19.601 -2.702 1.00 0.00 C ATOM 577 C LYS A 392 16.800 -21.097 -2.727 1.00 0.00 C ATOM 578 O LYS A 392 17.882 -21.557 -2.339 1.00 0.00 O ATOM 579 CB LYS A 392 17.524 -18.841 -3.614 1.00 0.00 C ATOM 580 CG LYS A 392 17.535 -19.247 -5.080 1.00 0.00 C ATOM 581 CD LYS A 392 18.282 -18.198 -5.898 1.00 0.00 C ATOM 582 CE LYS A 392 18.388 -18.568 -7.365 1.00 0.00 C ATOM 583 NZ LYS A 392 19.389 -19.623 -7.607 1.00 0.00 N ATOM 0 H LYS A 392 17.683 -19.174 -1.048 1.00 0.00 H new ATOM 0 HA LYS A 392 15.529 -19.419 -3.062 1.00 0.00 H new ATOM 0 HB2 LYS A 392 17.292 -17.778 -3.555 1.00 0.00 H new ATOM 0 HB3 LYS A 392 18.530 -18.970 -3.216 1.00 0.00 H new ATOM 0 HG2 LYS A 392 18.013 -20.220 -5.194 1.00 0.00 H new ATOM 0 HG3 LYS A 392 16.514 -19.349 -5.447 1.00 0.00 H new ATOM 0 HD2 LYS A 392 17.772 -17.239 -5.805 1.00 0.00 H new ATOM 0 HD3 LYS A 392 19.283 -18.067 -5.487 1.00 0.00 H new ATOM 0 HE2 LYS A 392 17.415 -18.905 -7.723 1.00 0.00 H new ATOM 0 HE3 LYS A 392 18.651 -17.682 -7.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 392 19.611 -19.665 -8.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 392 20.255 -19.409 -7.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 392 19.009 -20.540 -7.297 1.00 0.00 H new ATOM 597 N ILE A 393 15.801 -21.847 -3.109 1.00 0.00 N ATOM 598 CA ILE A 393 15.901 -23.283 -3.176 1.00 0.00 C ATOM 599 C ILE A 393 16.590 -23.700 -4.462 1.00 0.00 C ATOM 600 O ILE A 393 16.123 -23.400 -5.563 1.00 0.00 O ATOM 601 CB ILE A 393 14.501 -23.997 -3.062 1.00 0.00 C ATOM 602 CG1 ILE A 393 13.891 -23.843 -1.655 1.00 0.00 C ATOM 603 CG2 ILE A 393 14.594 -25.473 -3.428 1.00 0.00 C ATOM 604 CD1 ILE A 393 13.372 -22.468 -1.313 1.00 0.00 C ATOM 0 H ILE A 393 14.890 -21.479 -3.384 1.00 0.00 H new ATOM 0 HA ILE A 393 16.494 -23.599 -2.318 1.00 0.00 H new ATOM 0 HB ILE A 393 13.842 -23.503 -3.776 1.00 0.00 H new ATOM 0 HG12 ILE A 393 13.072 -24.556 -1.554 1.00 0.00 H new ATOM 0 HG13 ILE A 393 14.646 -24.119 -0.919 1.00 0.00 H new ATOM 0 HG21 ILE A 393 13.610 -25.933 -3.338 1.00 0.00 H new ATOM 0 HG22 ILE A 393 14.948 -25.572 -4.454 1.00 0.00 H new ATOM 0 HG23 ILE A 393 15.291 -25.972 -2.754 1.00 0.00 H new ATOM 0 HD11 ILE A 393 12.966 -22.474 -0.302 1.00 0.00 H new ATOM 0 HD12 ILE A 393 14.187 -21.746 -1.373 1.00 0.00 H new ATOM 0 HD13 ILE A 393 12.588 -22.189 -2.017 1.00 0.00 H new ATOM 616 N GLU A 394 17.675 -24.389 -4.307 1.00 0.00 N ATOM 617 CA GLU A 394 18.484 -24.856 -5.394 1.00 0.00 C ATOM 618 C GLU A 394 18.162 -26.319 -5.671 1.00 0.00 C ATOM 619 O GLU A 394 17.878 -27.071 -4.735 1.00 0.00 O ATOM 620 CB GLU A 394 19.953 -24.710 -5.012 1.00 0.00 C ATOM 621 CG GLU A 394 20.379 -23.275 -4.807 1.00 0.00 C ATOM 622 CD GLU A 394 20.308 -22.500 -6.085 1.00 0.00 C ATOM 623 OE1 GLU A 394 19.267 -21.916 -6.397 1.00 0.00 O ATOM 624 OE2 GLU A 394 21.305 -22.489 -6.834 1.00 0.00 O ATOM 0 H GLU A 394 18.037 -24.652 -3.390 1.00 0.00 H new ATOM 0 HA GLU A 394 18.281 -24.272 -6.291 1.00 0.00 H new ATOM 0 HB2 GLU A 394 20.140 -25.271 -4.097 1.00 0.00 H new ATOM 0 HB3 GLU A 394 20.570 -25.157 -5.792 1.00 0.00 H new ATOM 0 HG2 GLU A 394 19.739 -22.807 -4.059 1.00 0.00 H new ATOM 0 HG3 GLU A 394 21.397 -23.247 -4.418 1.00 0.00 H new ATOM 631 N PRO A 395 18.169 -26.750 -6.946 1.00 0.00 N ATOM 632 CA PRO A 395 18.440 -25.893 -8.107 1.00 0.00 C ATOM 633 C PRO A 395 17.140 -25.385 -8.732 1.00 0.00 C ATOM 634 O PRO A 395 17.132 -24.851 -9.837 1.00 0.00 O ATOM 635 CB PRO A 395 19.118 -26.874 -9.062 1.00 0.00 C ATOM 636 CG PRO A 395 18.429 -28.183 -8.806 1.00 0.00 C ATOM 637 CD PRO A 395 17.950 -28.153 -7.368 1.00 0.00 C ATOM 0 HA PRO A 395 19.026 -25.006 -7.866 1.00 0.00 H new ATOM 0 HB2 PRO A 395 19.003 -26.561 -10.100 1.00 0.00 H new ATOM 0 HB3 PRO A 395 20.188 -26.943 -8.866 1.00 0.00 H new ATOM 0 HG2 PRO A 395 17.591 -28.319 -9.490 1.00 0.00 H new ATOM 0 HG3 PRO A 395 19.111 -29.017 -8.969 1.00 0.00 H new ATOM 0 HD2 PRO A 395 16.899 -28.433 -7.291 1.00 0.00 H new ATOM 0 HD3 PRO A 395 18.512 -28.849 -6.746 1.00 0.00 H new ATOM 645 N CYS A 396 16.057 -25.571 -7.999 1.00 0.00 N ATOM 646 CA CYS A 396 14.717 -25.229 -8.423 1.00 0.00 C ATOM 647 C CYS A 396 14.608 -23.747 -8.826 1.00 0.00 C ATOM 648 O CYS A 396 14.023 -23.409 -9.868 1.00 0.00 O ATOM 649 CB CYS A 396 13.756 -25.560 -7.275 1.00 0.00 C ATOM 650 SG CYS A 396 11.977 -25.366 -7.644 1.00 0.00 S ATOM 0 H CYS A 396 16.090 -25.977 -7.064 1.00 0.00 H new ATOM 0 HA CYS A 396 14.457 -25.808 -9.309 1.00 0.00 H new ATOM 0 HB2 CYS A 396 13.933 -26.590 -6.964 1.00 0.00 H new ATOM 0 HB3 CYS A 396 14.003 -24.924 -6.425 1.00 0.00 H new ATOM 0 HG CYS A 396 11.280 -26.074 -6.805 1.00 0.00 H new ATOM 655 N GLY A 397 15.197 -22.881 -8.028 1.00 0.00 N ATOM 656 CA GLY A 397 15.165 -21.475 -8.305 1.00 0.00 C ATOM 657 C GLY A 397 13.916 -20.833 -7.771 1.00 0.00 C ATOM 658 O GLY A 397 13.407 -19.874 -8.343 1.00 0.00 O ATOM 0 H GLY A 397 15.704 -23.136 -7.180 1.00 0.00 H new ATOM 0 HA2 GLY A 397 16.038 -20.997 -7.862 1.00 0.00 H new ATOM 0 HA3 GLY A 397 15.225 -21.314 -9.381 1.00 0.00 H new ATOM 662 N HIS A 398 13.406 -21.377 -6.690 1.00 0.00 N ATOM 663 CA HIS A 398 12.230 -20.826 -6.053 1.00 0.00 C ATOM 664 C HIS A 398 12.633 -20.023 -4.837 1.00 0.00 C ATOM 665 O HIS A 398 13.506 -20.442 -4.072 1.00 0.00 O ATOM 666 CB HIS A 398 11.163 -21.913 -5.746 1.00 0.00 C ATOM 667 CG HIS A 398 10.477 -22.434 -6.997 1.00 0.00 C ATOM 668 ND1 HIS A 398 9.557 -23.488 -7.038 1.00 0.00 N ATOM 669 CD2 HIS A 398 10.563 -21.976 -8.275 1.00 0.00 C ATOM 670 CE1 HIS A 398 9.141 -23.603 -8.326 1.00 0.00 C ATOM 671 NE2 HIS A 398 9.724 -22.716 -9.097 1.00 0.00 N ATOM 0 H HIS A 398 13.788 -22.204 -6.231 1.00 0.00 H new ATOM 0 HA HIS A 398 11.742 -20.144 -6.750 1.00 0.00 H new ATOM 0 HB2 HIS A 398 11.637 -22.744 -5.224 1.00 0.00 H new ATOM 0 HB3 HIS A 398 10.413 -21.499 -5.071 1.00 0.00 H new ATOM 0 HD1 HIS A 398 9.256 -24.061 -6.250 1.00 0.00 H new ATOM 0 HD2 HIS A 398 11.190 -21.159 -8.601 1.00 0.00 H new ATOM 0 HE1 HIS A 398 8.422 -24.331 -8.671 1.00 0.00 H new ATOM 679 N LEU A 399 12.019 -18.872 -4.688 1.00 0.00 N ATOM 680 CA LEU A 399 12.389 -17.899 -3.672 1.00 0.00 C ATOM 681 C LEU A 399 11.315 -17.839 -2.612 1.00 0.00 C ATOM 682 O LEU A 399 10.124 -17.916 -2.936 1.00 0.00 O ATOM 683 CB LEU A 399 12.504 -16.484 -4.289 1.00 0.00 C ATOM 684 CG LEU A 399 13.308 -16.287 -5.600 1.00 0.00 C ATOM 685 CD1 LEU A 399 14.672 -16.941 -5.557 1.00 0.00 C ATOM 686 CD2 LEU A 399 12.511 -16.706 -6.830 1.00 0.00 C ATOM 0 H LEU A 399 11.238 -18.576 -5.274 1.00 0.00 H new ATOM 0 HA LEU A 399 13.345 -18.205 -3.248 1.00 0.00 H new ATOM 0 HB2 LEU A 399 11.492 -16.123 -4.469 1.00 0.00 H new ATOM 0 HB3 LEU A 399 12.945 -15.833 -3.534 1.00 0.00 H new ATOM 0 HG LEU A 399 13.488 -15.215 -5.686 1.00 0.00 H new ATOM 0 HD11 LEU A 399 15.188 -16.769 -6.502 1.00 0.00 H new ATOM 0 HD12 LEU A 399 15.255 -16.513 -4.742 1.00 0.00 H new ATOM 0 HD13 LEU A 399 14.557 -18.013 -5.396 1.00 0.00 H new ATOM 0 HD21 LEU A 399 13.114 -16.550 -7.725 1.00 0.00 H new ATOM 0 HD22 LEU A 399 12.246 -17.760 -6.750 1.00 0.00 H new ATOM 0 HD23 LEU A 399 11.603 -16.107 -6.896 1.00 0.00 H new ATOM 698 N MET A 400 11.719 -17.705 -1.368 1.00 0.00 N ATOM 699 CA MET A 400 10.789 -17.587 -0.250 1.00 0.00 C ATOM 700 C MET A 400 11.560 -17.193 0.977 1.00 0.00 C ATOM 701 O MET A 400 12.767 -16.947 0.895 1.00 0.00 O ATOM 702 CB MET A 400 10.073 -18.922 -0.010 1.00 0.00 C ATOM 703 CG MET A 400 11.000 -20.060 0.385 1.00 0.00 C ATOM 704 SD MET A 400 10.207 -21.666 0.289 1.00 0.00 S ATOM 705 CE MET A 400 9.885 -21.735 -1.476 1.00 0.00 C ATOM 0 H MET A 400 12.701 -17.674 -1.095 1.00 0.00 H new ATOM 0 HA MET A 400 10.038 -16.831 -0.478 1.00 0.00 H new ATOM 0 HB2 MET A 400 9.327 -18.787 0.773 1.00 0.00 H new ATOM 0 HB3 MET A 400 9.536 -19.202 -0.916 1.00 0.00 H new ATOM 0 HG2 MET A 400 11.875 -20.052 -0.265 1.00 0.00 H new ATOM 0 HG3 MET A 400 11.357 -19.896 1.402 1.00 0.00 H new ATOM 0 HE1 MET A 400 8.810 -21.685 -1.652 1.00 0.00 H new ATOM 0 HE2 MET A 400 10.373 -20.893 -1.968 1.00 0.00 H new ATOM 0 HE3 MET A 400 10.276 -22.668 -1.881 1.00 0.00 H new ATOM 715 N CYS A 401 10.895 -17.087 2.084 1.00 0.00 N ATOM 716 CA CYS A 401 11.567 -16.843 3.318 1.00 0.00 C ATOM 717 C CYS A 401 11.802 -18.164 4.010 1.00 0.00 C ATOM 718 O CYS A 401 10.977 -19.098 3.885 1.00 0.00 O ATOM 719 CB CYS A 401 10.772 -15.867 4.200 1.00 0.00 C ATOM 720 SG CYS A 401 8.999 -16.293 4.446 1.00 0.00 S ATOM 0 H CYS A 401 9.881 -17.166 2.157 1.00 0.00 H new ATOM 0 HA CYS A 401 12.529 -16.368 3.125 1.00 0.00 H new ATOM 0 HB2 CYS A 401 11.254 -15.811 5.176 1.00 0.00 H new ATOM 0 HB3 CYS A 401 10.831 -14.873 3.757 1.00 0.00 H new ATOM 0 HG CYS A 401 8.406 -16.364 3.292 1.00 0.00 H new ATOM 725 N THR A 402 12.916 -18.266 4.688 1.00 0.00 N ATOM 726 CA THR A 402 13.296 -19.458 5.403 1.00 0.00 C ATOM 727 C THR A 402 12.209 -19.860 6.429 1.00 0.00 C ATOM 728 O THR A 402 12.037 -21.041 6.721 1.00 0.00 O ATOM 729 CB THR A 402 14.659 -19.247 6.101 1.00 0.00 C ATOM 730 OG1 THR A 402 15.601 -18.700 5.151 1.00 0.00 O ATOM 731 CG2 THR A 402 15.212 -20.569 6.611 1.00 0.00 C ATOM 0 H THR A 402 13.597 -17.510 4.760 1.00 0.00 H new ATOM 0 HA THR A 402 13.394 -20.274 4.687 1.00 0.00 H new ATOM 0 HB THR A 402 14.514 -18.567 6.940 1.00 0.00 H new ATOM 0 HG1 THR A 402 15.478 -17.730 5.090 1.00 0.00 H new ATOM 0 HG21 THR A 402 16.172 -20.398 7.099 1.00 0.00 H new ATOM 0 HG22 THR A 402 14.514 -21.004 7.326 1.00 0.00 H new ATOM 0 HG23 THR A 402 15.347 -21.254 5.774 1.00 0.00 H new ATOM 739 N SER A 403 11.471 -18.880 6.934 1.00 0.00 N ATOM 740 CA SER A 403 10.362 -19.112 7.837 1.00 0.00 C ATOM 741 C SER A 403 9.332 -20.085 7.206 1.00 0.00 C ATOM 742 O SER A 403 9.014 -21.131 7.793 1.00 0.00 O ATOM 743 CB SER A 403 9.712 -17.778 8.146 1.00 0.00 C ATOM 744 OG SER A 403 10.696 -16.843 8.545 1.00 0.00 O ATOM 0 H SER A 403 11.630 -17.895 6.724 1.00 0.00 H new ATOM 0 HA SER A 403 10.726 -19.571 8.756 1.00 0.00 H new ATOM 0 HB2 SER A 403 9.183 -17.409 7.267 1.00 0.00 H new ATOM 0 HB3 SER A 403 8.971 -17.899 8.936 1.00 0.00 H new ATOM 0 HG SER A 403 10.260 -16.037 8.893 1.00 0.00 H new ATOM 750 N CYS A 404 8.869 -19.766 5.987 1.00 0.00 N ATOM 751 CA CYS A 404 7.902 -20.610 5.287 1.00 0.00 C ATOM 752 C CYS A 404 8.516 -21.973 4.984 1.00 0.00 C ATOM 753 O CYS A 404 7.889 -23.018 5.194 1.00 0.00 O ATOM 754 CB CYS A 404 7.476 -19.952 3.964 1.00 0.00 C ATOM 755 SG CYS A 404 6.781 -18.256 4.105 1.00 0.00 S ATOM 0 H CYS A 404 9.151 -18.932 5.472 1.00 0.00 H new ATOM 0 HA CYS A 404 7.030 -20.734 5.930 1.00 0.00 H new ATOM 0 HB2 CYS A 404 8.341 -19.916 3.302 1.00 0.00 H new ATOM 0 HB3 CYS A 404 6.734 -20.590 3.484 1.00 0.00 H new ATOM 0 HG CYS A 404 7.746 -17.406 4.298 1.00 0.00 H new ATOM 760 N LEU A 405 9.769 -21.940 4.539 1.00 0.00 N ATOM 761 CA LEU A 405 10.493 -23.135 4.140 1.00 0.00 C ATOM 762 C LEU A 405 10.594 -24.101 5.336 1.00 0.00 C ATOM 763 O LEU A 405 10.238 -25.272 5.229 1.00 0.00 O ATOM 764 CB LEU A 405 11.906 -22.744 3.638 1.00 0.00 C ATOM 765 CG LEU A 405 12.546 -23.614 2.526 1.00 0.00 C ATOM 766 CD1 LEU A 405 13.969 -23.190 2.268 1.00 0.00 C ATOM 767 CD2 LEU A 405 12.482 -25.101 2.803 1.00 0.00 C ATOM 0 H LEU A 405 10.309 -21.080 4.446 1.00 0.00 H new ATOM 0 HA LEU A 405 9.960 -23.633 3.331 1.00 0.00 H new ATOM 0 HB2 LEU A 405 11.860 -21.717 3.275 1.00 0.00 H new ATOM 0 HB3 LEU A 405 12.579 -22.749 4.495 1.00 0.00 H new ATOM 0 HG LEU A 405 11.946 -23.443 1.632 1.00 0.00 H new ATOM 0 HD11 LEU A 405 14.398 -23.814 1.484 1.00 0.00 H new ATOM 0 HD12 LEU A 405 13.986 -22.147 1.952 1.00 0.00 H new ATOM 0 HD13 LEU A 405 14.553 -23.302 3.181 1.00 0.00 H new ATOM 0 HD21 LEU A 405 12.949 -25.645 1.982 1.00 0.00 H new ATOM 0 HD22 LEU A 405 13.010 -25.321 3.731 1.00 0.00 H new ATOM 0 HD23 LEU A 405 11.441 -25.409 2.896 1.00 0.00 H new ATOM 779 N THR A 406 11.028 -23.587 6.476 1.00 0.00 N ATOM 780 CA THR A 406 11.198 -24.393 7.672 1.00 0.00 C ATOM 781 C THR A 406 9.848 -24.925 8.169 1.00 0.00 C ATOM 782 O THR A 406 9.750 -26.080 8.553 1.00 0.00 O ATOM 783 CB THR A 406 11.891 -23.594 8.800 1.00 0.00 C ATOM 784 OG1 THR A 406 13.069 -22.944 8.270 1.00 0.00 O ATOM 785 CG2 THR A 406 12.312 -24.525 9.934 1.00 0.00 C ATOM 0 H THR A 406 11.271 -22.604 6.597 1.00 0.00 H new ATOM 0 HA THR A 406 11.836 -25.235 7.405 1.00 0.00 H new ATOM 0 HB THR A 406 11.189 -22.854 9.186 1.00 0.00 H new ATOM 0 HG1 THR A 406 12.815 -22.090 7.861 1.00 0.00 H new ATOM 0 HG21 THR A 406 12.798 -23.946 10.719 1.00 0.00 H new ATOM 0 HG22 THR A 406 11.432 -25.022 10.342 1.00 0.00 H new ATOM 0 HG23 THR A 406 13.007 -25.273 9.552 1.00 0.00 H new ATOM 793 N SER A 407 8.805 -24.096 8.105 1.00 0.00 N ATOM 794 CA SER A 407 7.483 -24.507 8.564 1.00 0.00 C ATOM 795 C SER A 407 6.977 -25.684 7.712 1.00 0.00 C ATOM 796 O SER A 407 6.336 -26.610 8.216 1.00 0.00 O ATOM 797 CB SER A 407 6.493 -23.318 8.520 1.00 0.00 C ATOM 798 OG SER A 407 5.255 -23.630 9.176 1.00 0.00 O ATOM 0 H SER A 407 8.852 -23.144 7.742 1.00 0.00 H new ATOM 0 HA SER A 407 7.555 -24.836 9.601 1.00 0.00 H new ATOM 0 HB2 SER A 407 6.947 -22.449 8.996 1.00 0.00 H new ATOM 0 HB3 SER A 407 6.296 -23.047 7.483 1.00 0.00 H new ATOM 0 HG SER A 407 4.656 -22.856 9.130 1.00 0.00 H new ATOM 804 N TRP A 408 7.295 -25.640 6.438 1.00 0.00 N ATOM 805 CA TRP A 408 6.955 -26.688 5.509 1.00 0.00 C ATOM 806 C TRP A 408 7.803 -27.938 5.776 1.00 0.00 C ATOM 807 O TRP A 408 7.282 -29.036 5.896 1.00 0.00 O ATOM 808 CB TRP A 408 7.151 -26.160 4.085 1.00 0.00 C ATOM 809 CG TRP A 408 7.049 -27.179 3.000 1.00 0.00 C ATOM 810 CD1 TRP A 408 8.057 -27.571 2.178 1.00 0.00 C ATOM 811 CD2 TRP A 408 5.894 -27.945 2.620 1.00 0.00 C ATOM 812 NE1 TRP A 408 7.596 -28.501 1.288 1.00 0.00 N ATOM 813 CE2 TRP A 408 6.278 -28.758 1.541 1.00 0.00 C ATOM 814 CE3 TRP A 408 4.575 -28.015 3.077 1.00 0.00 C ATOM 815 CZ2 TRP A 408 5.397 -29.633 0.913 1.00 0.00 C ATOM 816 CZ3 TRP A 408 3.699 -28.886 2.456 1.00 0.00 C ATOM 817 CH2 TRP A 408 4.114 -29.684 1.384 1.00 0.00 C ATOM 0 H TRP A 408 7.804 -24.864 6.015 1.00 0.00 H new ATOM 0 HA TRP A 408 5.913 -26.980 5.635 1.00 0.00 H new ATOM 0 HB2 TRP A 408 6.410 -25.383 3.900 1.00 0.00 H new ATOM 0 HB3 TRP A 408 8.131 -25.687 4.024 1.00 0.00 H new ATOM 0 HD1 TRP A 408 9.071 -27.203 2.221 1.00 0.00 H new ATOM 0 HE1 TRP A 408 8.150 -28.935 0.550 1.00 0.00 H new ATOM 0 HE3 TRP A 408 4.246 -27.399 3.901 1.00 0.00 H new ATOM 0 HZ2 TRP A 408 5.714 -30.249 0.085 1.00 0.00 H new ATOM 0 HZ3 TRP A 408 2.679 -28.951 2.804 1.00 0.00 H new ATOM 0 HH2 TRP A 408 3.406 -30.354 0.919 1.00 0.00 H new ATOM 828 N GLN A 409 9.099 -27.744 5.908 1.00 0.00 N ATOM 829 CA GLN A 409 10.043 -28.831 6.159 1.00 0.00 C ATOM 830 C GLN A 409 9.778 -29.542 7.477 1.00 0.00 C ATOM 831 O GLN A 409 9.899 -30.762 7.568 1.00 0.00 O ATOM 832 CB GLN A 409 11.473 -28.312 6.074 1.00 0.00 C ATOM 833 CG GLN A 409 11.892 -27.996 4.650 1.00 0.00 C ATOM 834 CD GLN A 409 12.300 -29.223 3.864 1.00 0.00 C ATOM 835 OE1 GLN A 409 11.836 -30.327 4.119 1.00 0.00 O ATOM 836 NE2 GLN A 409 13.170 -29.039 2.903 1.00 0.00 N ATOM 0 H GLN A 409 9.537 -26.825 5.845 1.00 0.00 H new ATOM 0 HA GLN A 409 9.899 -29.581 5.382 1.00 0.00 H new ATOM 0 HB2 GLN A 409 11.567 -27.414 6.685 1.00 0.00 H new ATOM 0 HB3 GLN A 409 12.152 -29.055 6.493 1.00 0.00 H new ATOM 0 HG2 GLN A 409 11.068 -27.501 4.137 1.00 0.00 H new ATOM 0 HG3 GLN A 409 12.724 -27.292 4.670 1.00 0.00 H new ATOM 0 HE21 GLN A 409 13.536 -28.105 2.718 1.00 0.00 H new ATOM 0 HE22 GLN A 409 13.482 -29.830 2.339 1.00 0.00 H new ATOM 845 N GLU A 410 9.413 -28.798 8.489 1.00 0.00 N ATOM 846 CA GLU A 410 9.069 -29.367 9.785 1.00 0.00 C ATOM 847 C GLU A 410 7.682 -30.029 9.773 1.00 0.00 C ATOM 848 O GLU A 410 7.271 -30.663 10.741 1.00 0.00 O ATOM 849 CB GLU A 410 9.183 -28.315 10.880 1.00 0.00 C ATOM 850 CG GLU A 410 10.613 -27.904 11.175 1.00 0.00 C ATOM 851 CD GLU A 410 11.434 -29.055 11.706 1.00 0.00 C ATOM 852 OE1 GLU A 410 11.415 -29.290 12.942 1.00 0.00 O ATOM 853 OE2 GLU A 410 12.095 -29.773 10.898 1.00 0.00 O ATOM 0 H GLU A 410 9.343 -27.781 8.447 1.00 0.00 H new ATOM 0 HA GLU A 410 9.787 -30.158 10.002 1.00 0.00 H new ATOM 0 HB2 GLU A 410 8.613 -27.433 10.587 1.00 0.00 H new ATOM 0 HB3 GLU A 410 8.728 -28.700 11.792 1.00 0.00 H new ATOM 0 HG2 GLU A 410 11.074 -27.519 10.266 1.00 0.00 H new ATOM 0 HG3 GLU A 410 10.614 -27.092 11.902 1.00 0.00 H new ATOM 860 N SER A 411 6.996 -29.897 8.665 1.00 0.00 N ATOM 861 CA SER A 411 5.688 -30.476 8.451 1.00 0.00 C ATOM 862 C SER A 411 5.844 -31.598 7.409 1.00 0.00 C ATOM 863 O SER A 411 4.856 -32.119 6.866 1.00 0.00 O ATOM 864 CB SER A 411 4.752 -29.358 7.927 1.00 0.00 C ATOM 865 OG SER A 411 3.398 -29.771 7.761 1.00 0.00 O ATOM 0 H SER A 411 7.340 -29.369 7.863 1.00 0.00 H new ATOM 0 HA SER A 411 5.264 -30.890 9.366 1.00 0.00 H new ATOM 0 HB2 SER A 411 4.783 -28.517 8.620 1.00 0.00 H new ATOM 0 HB3 SER A 411 5.132 -28.998 6.971 1.00 0.00 H new ATOM 0 HG SER A 411 3.375 -30.653 7.334 1.00 0.00 H new ATOM 871 N GLU A 412 7.113 -31.991 7.205 1.00 0.00 N ATOM 872 CA GLU A 412 7.561 -32.938 6.187 1.00 0.00 C ATOM 873 C GLU A 412 7.571 -32.265 4.830 1.00 0.00 C ATOM 874 O GLU A 412 6.544 -32.180 4.133 1.00 0.00 O ATOM 875 CB GLU A 412 6.792 -34.271 6.175 1.00 0.00 C ATOM 876 CG GLU A 412 6.922 -35.066 7.463 1.00 0.00 C ATOM 877 CD GLU A 412 6.195 -36.377 7.399 1.00 0.00 C ATOM 878 OE1 GLU A 412 4.956 -36.392 7.527 1.00 0.00 O ATOM 879 OE2 GLU A 412 6.853 -37.429 7.196 1.00 0.00 O ATOM 0 H GLU A 412 7.883 -31.638 7.773 1.00 0.00 H new ATOM 0 HA GLU A 412 8.579 -33.226 6.450 1.00 0.00 H new ATOM 0 HB2 GLU A 412 5.737 -34.069 5.988 1.00 0.00 H new ATOM 0 HB3 GLU A 412 7.152 -34.880 5.345 1.00 0.00 H new ATOM 0 HG2 GLU A 412 7.977 -35.248 7.670 1.00 0.00 H new ATOM 0 HG3 GLU A 412 6.531 -34.476 8.292 1.00 0.00 H new ATOM 886 N GLY A 413 8.728 -31.760 4.484 1.00 0.00 N ATOM 887 CA GLY A 413 8.882 -31.014 3.284 1.00 0.00 C ATOM 888 C GLY A 413 9.137 -31.896 2.114 1.00 0.00 C ATOM 889 O GLY A 413 10.165 -32.580 2.046 1.00 0.00 O ATOM 0 H GLY A 413 9.582 -31.860 5.033 1.00 0.00 H new ATOM 0 HA2 GLY A 413 7.983 -30.424 3.105 1.00 0.00 H new ATOM 0 HA3 GLY A 413 9.708 -30.311 3.396 1.00 0.00 H new ATOM 893 N GLN A 414 8.202 -31.921 1.217 1.00 0.00 N ATOM 894 CA GLN A 414 8.304 -32.689 0.015 1.00 0.00 C ATOM 895 C GLN A 414 8.360 -31.724 -1.147 1.00 0.00 C ATOM 896 O GLN A 414 7.329 -31.305 -1.665 1.00 0.00 O ATOM 897 CB GLN A 414 7.094 -33.599 -0.115 1.00 0.00 C ATOM 898 CG GLN A 414 6.888 -34.508 1.082 1.00 0.00 C ATOM 899 CD GLN A 414 5.579 -35.257 1.021 1.00 0.00 C ATOM 900 OE1 GLN A 414 4.611 -34.784 0.437 1.00 0.00 O ATOM 901 NE2 GLN A 414 5.524 -36.406 1.639 1.00 0.00 N ATOM 0 H GLN A 414 7.330 -31.399 1.301 1.00 0.00 H new ATOM 0 HA GLN A 414 9.199 -33.311 0.030 1.00 0.00 H new ATOM 0 HB2 GLN A 414 6.203 -32.987 -0.254 1.00 0.00 H new ATOM 0 HB3 GLN A 414 7.204 -34.210 -1.011 1.00 0.00 H new ATOM 0 HG2 GLN A 414 7.709 -35.222 1.137 1.00 0.00 H new ATOM 0 HG3 GLN A 414 6.921 -33.914 1.995 1.00 0.00 H new ATOM 0 HE21 GLN A 414 6.350 -36.769 2.115 1.00 0.00 H new ATOM 0 HE22 GLN A 414 4.655 -36.940 1.646 1.00 0.00 H new ATOM 910 N GLY A 415 9.554 -31.307 -1.486 1.00 0.00 N ATOM 911 CA GLY A 415 9.733 -30.337 -2.533 1.00 0.00 C ATOM 912 C GLY A 415 9.416 -28.932 -2.043 1.00 0.00 C ATOM 913 O GLY A 415 9.101 -28.765 -0.873 1.00 0.00 O ATOM 0 H GLY A 415 10.419 -31.626 -1.049 1.00 0.00 H new ATOM 0 HA2 GLY A 415 10.760 -30.375 -2.896 1.00 0.00 H new ATOM 0 HA3 GLY A 415 9.088 -30.585 -3.376 1.00 0.00 H new ATOM 917 N CYS A 416 9.575 -27.920 -2.906 1.00 0.00 N ATOM 918 CA CYS A 416 9.215 -26.539 -2.560 1.00 0.00 C ATOM 919 C CYS A 416 7.746 -26.485 -2.087 1.00 0.00 C ATOM 920 O CYS A 416 6.900 -27.158 -2.650 1.00 0.00 O ATOM 921 CB CYS A 416 9.283 -25.642 -3.794 1.00 0.00 C ATOM 922 SG CYS A 416 10.595 -26.002 -5.027 1.00 0.00 S ATOM 0 H CYS A 416 9.950 -28.032 -3.848 1.00 0.00 H new ATOM 0 HA CYS A 416 9.908 -26.206 -1.788 1.00 0.00 H new ATOM 0 HB2 CYS A 416 8.320 -25.694 -4.302 1.00 0.00 H new ATOM 0 HB3 CYS A 416 9.411 -24.613 -3.456 1.00 0.00 H new ATOM 0 HG CYS A 416 10.176 -26.915 -5.852 1.00 0.00 H new ATOM 927 N PRO A 417 7.424 -25.662 -1.092 1.00 0.00 N ATOM 928 CA PRO A 417 6.034 -25.502 -0.601 1.00 0.00 C ATOM 929 C PRO A 417 5.050 -25.013 -1.700 1.00 0.00 C ATOM 930 O PRO A 417 3.841 -25.176 -1.574 1.00 0.00 O ATOM 931 CB PRO A 417 6.154 -24.445 0.507 1.00 0.00 C ATOM 932 CG PRO A 417 7.499 -23.832 0.322 1.00 0.00 C ATOM 933 CD PRO A 417 8.371 -24.871 -0.311 1.00 0.00 C ATOM 0 HA PRO A 417 5.627 -26.455 -0.263 1.00 0.00 H new ATOM 0 HB2 PRO A 417 5.366 -23.697 0.424 1.00 0.00 H new ATOM 0 HB3 PRO A 417 6.061 -24.898 1.494 1.00 0.00 H new ATOM 0 HG2 PRO A 417 7.435 -22.946 -0.309 1.00 0.00 H new ATOM 0 HG3 PRO A 417 7.912 -23.513 1.279 1.00 0.00 H new ATOM 0 HD2 PRO A 417 9.140 -24.424 -0.941 1.00 0.00 H new ATOM 0 HD3 PRO A 417 8.884 -25.477 0.436 1.00 0.00 H new ATOM 941 N PHE A 418 5.590 -24.413 -2.760 1.00 0.00 N ATOM 942 CA PHE A 418 4.785 -23.927 -3.886 1.00 0.00 C ATOM 943 C PHE A 418 4.318 -25.072 -4.794 1.00 0.00 C ATOM 944 O PHE A 418 3.131 -25.387 -4.884 1.00 0.00 O ATOM 945 CB PHE A 418 5.598 -22.958 -4.775 1.00 0.00 C ATOM 946 CG PHE A 418 5.830 -21.563 -4.270 1.00 0.00 C ATOM 947 CD1 PHE A 418 6.813 -21.279 -3.342 1.00 0.00 C ATOM 948 CD2 PHE A 418 5.083 -20.515 -4.786 1.00 0.00 C ATOM 949 CE1 PHE A 418 7.041 -19.972 -2.946 1.00 0.00 C ATOM 950 CE2 PHE A 418 5.303 -19.218 -4.382 1.00 0.00 C ATOM 951 CZ PHE A 418 6.284 -18.948 -3.462 1.00 0.00 C ATOM 0 H PHE A 418 6.591 -24.250 -2.865 1.00 0.00 H new ATOM 0 HA PHE A 418 3.926 -23.424 -3.441 1.00 0.00 H new ATOM 0 HB2 PHE A 418 6.571 -23.412 -4.960 1.00 0.00 H new ATOM 0 HB3 PHE A 418 5.092 -22.885 -5.738 1.00 0.00 H new ATOM 0 HD1 PHE A 418 7.406 -22.079 -2.924 1.00 0.00 H new ATOM 0 HD2 PHE A 418 4.315 -20.720 -5.517 1.00 0.00 H new ATOM 0 HE1 PHE A 418 7.818 -19.756 -2.228 1.00 0.00 H new ATOM 0 HE2 PHE A 418 4.705 -18.415 -4.788 1.00 0.00 H new ATOM 0 HZ PHE A 418 6.461 -17.931 -3.144 1.00 0.00 H new ATOM 961 N CYS A 419 5.274 -25.652 -5.460 1.00 0.00 N ATOM 962 CA CYS A 419 5.101 -26.620 -6.521 1.00 0.00 C ATOM 963 C CYS A 419 5.291 -28.072 -6.068 1.00 0.00 C ATOM 964 O CYS A 419 4.705 -29.000 -6.650 1.00 0.00 O ATOM 965 CB CYS A 419 6.204 -26.255 -7.466 1.00 0.00 C ATOM 966 SG CYS A 419 7.663 -25.653 -6.511 1.00 0.00 S ATOM 0 H CYS A 419 6.257 -25.455 -5.271 1.00 0.00 H new ATOM 0 HA CYS A 419 4.092 -26.585 -6.931 1.00 0.00 H new ATOM 0 HB2 CYS A 419 6.482 -27.120 -8.068 1.00 0.00 H new ATOM 0 HB3 CYS A 419 5.865 -25.483 -8.156 1.00 0.00 H new ATOM 0 HG CYS A 419 8.732 -26.274 -6.914 1.00 0.00 H new ATOM 971 N ARG A 420 6.075 -28.239 -5.017 1.00 0.00 N ATOM 972 CA ARG A 420 6.539 -29.531 -4.520 1.00 0.00 C ATOM 973 C ARG A 420 7.494 -30.180 -5.524 1.00 0.00 C ATOM 974 O ARG A 420 7.134 -31.128 -6.236 1.00 0.00 O ATOM 975 CB ARG A 420 5.405 -30.491 -4.082 1.00 0.00 C ATOM 976 CG ARG A 420 4.558 -29.983 -2.916 1.00 0.00 C ATOM 977 CD ARG A 420 3.518 -31.017 -2.495 1.00 0.00 C ATOM 978 NE ARG A 420 2.602 -31.350 -3.594 1.00 0.00 N ATOM 979 CZ ARG A 420 1.952 -32.512 -3.748 1.00 0.00 C ATOM 980 NH1 ARG A 420 1.991 -33.448 -2.795 1.00 0.00 N ATOM 981 NH2 ARG A 420 1.237 -32.717 -4.843 1.00 0.00 N ATOM 0 H ARG A 420 6.420 -27.454 -4.464 1.00 0.00 H new ATOM 0 HA ARG A 420 7.087 -29.326 -3.601 1.00 0.00 H new ATOM 0 HB2 ARG A 420 4.752 -30.675 -4.935 1.00 0.00 H new ATOM 0 HB3 ARG A 420 5.844 -31.449 -3.805 1.00 0.00 H new ATOM 0 HG2 ARG A 420 5.204 -29.748 -2.070 1.00 0.00 H new ATOM 0 HG3 ARG A 420 4.059 -29.057 -3.203 1.00 0.00 H new ATOM 0 HD2 ARG A 420 4.022 -31.922 -2.156 1.00 0.00 H new ATOM 0 HD3 ARG A 420 2.947 -30.634 -1.649 1.00 0.00 H new ATOM 0 HE ARG A 420 2.447 -30.633 -4.303 1.00 0.00 H new ATOM 0 HH11 ARG A 420 2.520 -33.282 -1.939 1.00 0.00 H new ATOM 0 HH12 ARG A 420 1.492 -34.328 -2.924 1.00 0.00 H new ATOM 0 HH21 ARG A 420 1.184 -31.994 -5.560 1.00 0.00 H new ATOM 0 HH22 ARG A 420 0.739 -33.598 -4.969 1.00 0.00 H new ATOM 995 N CYS A 421 8.681 -29.588 -5.644 1.00 0.00 N ATOM 996 CA CYS A 421 9.711 -30.071 -6.532 1.00 0.00 C ATOM 997 C CYS A 421 11.103 -29.886 -5.893 1.00 0.00 C ATOM 998 O CYS A 421 11.219 -29.260 -4.846 1.00 0.00 O ATOM 999 CB CYS A 421 9.644 -29.308 -7.857 1.00 0.00 C ATOM 1000 SG CYS A 421 9.894 -27.494 -7.690 1.00 0.00 S ATOM 0 H CYS A 421 8.947 -28.754 -5.120 1.00 0.00 H new ATOM 0 HA CYS A 421 9.550 -31.133 -6.715 1.00 0.00 H new ATOM 0 HB2 CYS A 421 10.400 -29.708 -8.533 1.00 0.00 H new ATOM 0 HB3 CYS A 421 8.674 -29.489 -8.320 1.00 0.00 H new ATOM 0 HG CYS A 421 11.102 -27.187 -8.058 1.00 0.00 H new ATOM 1005 N GLU A 422 12.105 -30.382 -6.599 1.00 0.00 N ATOM 1006 CA GLU A 422 13.555 -30.417 -6.270 1.00 0.00 C ATOM 1007 C GLU A 422 14.061 -29.440 -5.198 1.00 0.00 C ATOM 1008 O GLU A 422 14.138 -28.224 -5.415 1.00 0.00 O ATOM 1009 CB GLU A 422 14.420 -30.226 -7.543 1.00 0.00 C ATOM 1010 CG GLU A 422 14.262 -31.293 -8.628 1.00 0.00 C ATOM 1011 CD GLU A 422 12.895 -31.297 -9.260 1.00 0.00 C ATOM 1012 OE1 GLU A 422 12.659 -30.530 -10.212 1.00 0.00 O ATOM 1013 OE2 GLU A 422 12.018 -32.028 -8.770 1.00 0.00 O ATOM 0 H GLU A 422 11.927 -30.815 -7.505 1.00 0.00 H new ATOM 0 HA GLU A 422 13.666 -31.410 -5.834 1.00 0.00 H new ATOM 0 HB2 GLU A 422 14.181 -29.256 -7.978 1.00 0.00 H new ATOM 0 HB3 GLU A 422 15.468 -30.192 -7.244 1.00 0.00 H new ATOM 0 HG2 GLU A 422 15.013 -31.130 -9.401 1.00 0.00 H new ATOM 0 HG3 GLU A 422 14.458 -32.274 -8.195 1.00 0.00 H new ATOM 1020 N ILE A 423 14.425 -30.002 -4.064 1.00 0.00 N ATOM 1021 CA ILE A 423 15.124 -29.291 -3.016 1.00 0.00 C ATOM 1022 C ILE A 423 16.451 -29.984 -2.828 1.00 0.00 C ATOM 1023 O ILE A 423 16.520 -31.081 -2.258 1.00 0.00 O ATOM 1024 CB ILE A 423 14.380 -29.256 -1.640 1.00 0.00 C ATOM 1025 CG1 ILE A 423 13.066 -28.478 -1.730 1.00 0.00 C ATOM 1026 CG2 ILE A 423 15.282 -28.640 -0.553 1.00 0.00 C ATOM 1027 CD1 ILE A 423 12.324 -28.391 -0.412 1.00 0.00 C ATOM 0 H ILE A 423 14.240 -30.980 -3.842 1.00 0.00 H new ATOM 0 HA ILE A 423 15.213 -28.251 -3.329 1.00 0.00 H new ATOM 0 HB ILE A 423 14.145 -30.285 -1.369 1.00 0.00 H new ATOM 0 HG12 ILE A 423 13.274 -27.470 -2.088 1.00 0.00 H new ATOM 0 HG13 ILE A 423 12.422 -28.953 -2.470 1.00 0.00 H new ATOM 0 HG21 ILE A 423 14.748 -28.624 0.397 1.00 0.00 H new ATOM 0 HG22 ILE A 423 16.188 -29.238 -0.450 1.00 0.00 H new ATOM 0 HG23 ILE A 423 15.549 -27.622 -0.836 1.00 0.00 H new ATOM 0 HD11 ILE A 423 11.402 -27.826 -0.550 1.00 0.00 H new ATOM 0 HD12 ILE A 423 12.085 -29.395 -0.062 1.00 0.00 H new ATOM 0 HD13 ILE A 423 12.950 -27.889 0.326 1.00 0.00 H new ATOM 1039 N LYS A 424 17.479 -29.410 -3.357 1.00 0.00 N ATOM 1040 CA LYS A 424 18.779 -29.985 -3.227 1.00 0.00 C ATOM 1041 C LYS A 424 19.592 -29.154 -2.251 1.00 0.00 C ATOM 1042 O LYS A 424 20.206 -29.685 -1.331 1.00 0.00 O ATOM 1043 CB LYS A 424 19.459 -30.047 -4.595 1.00 0.00 C ATOM 1044 CG LYS A 424 20.751 -30.837 -4.625 1.00 0.00 C ATOM 1045 CD LYS A 424 20.520 -32.294 -4.263 1.00 0.00 C ATOM 1046 CE LYS A 424 21.781 -33.118 -4.433 1.00 0.00 C ATOM 1047 NZ LYS A 424 22.255 -33.118 -5.836 1.00 0.00 N ATOM 0 H LYS A 424 17.445 -28.539 -3.886 1.00 0.00 H new ATOM 0 HA LYS A 424 18.701 -31.002 -2.844 1.00 0.00 H new ATOM 0 HB2 LYS A 424 18.764 -30.486 -5.311 1.00 0.00 H new ATOM 0 HB3 LYS A 424 19.663 -29.030 -4.930 1.00 0.00 H new ATOM 0 HG2 LYS A 424 21.195 -30.774 -5.619 1.00 0.00 H new ATOM 0 HG3 LYS A 424 21.465 -30.396 -3.929 1.00 0.00 H new ATOM 0 HD2 LYS A 424 20.176 -32.363 -3.231 1.00 0.00 H new ATOM 0 HD3 LYS A 424 19.729 -32.704 -4.891 1.00 0.00 H new ATOM 0 HE2 LYS A 424 22.563 -32.722 -3.785 1.00 0.00 H new ATOM 0 HE3 LYS A 424 21.591 -34.143 -4.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 424 22.901 -33.920 -5.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 424 21.441 -33.206 -6.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 424 22.757 -32.229 -6.033 1.00 0.00 H new ATOM 1061 N GLY A 425 19.552 -27.855 -2.429 1.00 0.00 N ATOM 1062 CA GLY A 425 20.293 -26.976 -1.575 1.00 0.00 C ATOM 1063 C GLY A 425 19.542 -25.700 -1.329 1.00 0.00 C ATOM 1064 O GLY A 425 18.498 -25.463 -1.948 1.00 0.00 O ATOM 0 H GLY A 425 19.013 -27.389 -3.159 1.00 0.00 H new ATOM 0 HA2 GLY A 425 20.495 -27.472 -0.625 1.00 0.00 H new ATOM 0 HA3 GLY A 425 21.258 -26.752 -2.029 1.00 0.00 H new ATOM 1068 N THR A 426 20.042 -24.895 -0.440 1.00 0.00 N ATOM 1069 CA THR A 426 19.451 -23.634 -0.109 1.00 0.00 C ATOM 1070 C THR A 426 20.508 -22.534 -0.118 1.00 0.00 C ATOM 1071 O THR A 426 21.554 -22.654 0.535 1.00 0.00 O ATOM 1072 CB THR A 426 18.764 -23.718 1.271 1.00 0.00 C ATOM 1073 OG1 THR A 426 19.586 -24.493 2.165 1.00 0.00 O ATOM 1074 CG2 THR A 426 17.382 -24.350 1.164 1.00 0.00 C ATOM 0 H THR A 426 20.891 -25.102 0.087 1.00 0.00 H new ATOM 0 HA THR A 426 18.698 -23.390 -0.858 1.00 0.00 H new ATOM 0 HB THR A 426 18.642 -22.706 1.658 1.00 0.00 H new ATOM 0 HG1 THR A 426 19.154 -24.547 3.043 1.00 0.00 H new ATOM 0 HG21 THR A 426 16.925 -24.395 2.152 1.00 0.00 H new ATOM 0 HG22 THR A 426 16.758 -23.750 0.502 1.00 0.00 H new ATOM 0 HG23 THR A 426 17.473 -25.358 0.761 1.00 0.00 H new ATOM 1082 N GLU A 427 20.254 -21.498 -0.861 1.00 0.00 N ATOM 1083 CA GLU A 427 21.167 -20.389 -0.981 1.00 0.00 C ATOM 1084 C GLU A 427 20.459 -19.145 -0.445 1.00 0.00 C ATOM 1085 O GLU A 427 19.286 -18.956 -0.723 1.00 0.00 O ATOM 1086 CB GLU A 427 21.542 -20.203 -2.465 1.00 0.00 C ATOM 1087 CG GLU A 427 22.607 -19.151 -2.728 1.00 0.00 C ATOM 1088 CD GLU A 427 22.882 -18.952 -4.200 1.00 0.00 C ATOM 1089 OE1 GLU A 427 23.618 -19.766 -4.809 1.00 0.00 O ATOM 1090 OE2 GLU A 427 22.375 -17.966 -4.781 1.00 0.00 O ATOM 0 H GLU A 427 19.400 -21.393 -1.408 1.00 0.00 H new ATOM 0 HA GLU A 427 22.081 -20.566 -0.415 1.00 0.00 H new ATOM 0 HB2 GLU A 427 21.890 -21.158 -2.859 1.00 0.00 H new ATOM 0 HB3 GLU A 427 20.643 -19.937 -3.021 1.00 0.00 H new ATOM 0 HG2 GLU A 427 22.291 -18.204 -2.291 1.00 0.00 H new ATOM 0 HG3 GLU A 427 23.530 -19.442 -2.227 1.00 0.00 H new ATOM 1097 N PRO A 428 21.117 -18.321 0.370 1.00 0.00 N ATOM 1098 CA PRO A 428 20.503 -17.094 0.881 1.00 0.00 C ATOM 1099 C PRO A 428 20.316 -16.054 -0.237 1.00 0.00 C ATOM 1100 O PRO A 428 21.032 -16.075 -1.249 1.00 0.00 O ATOM 1101 CB PRO A 428 21.501 -16.590 1.932 1.00 0.00 C ATOM 1102 CG PRO A 428 22.806 -17.219 1.568 1.00 0.00 C ATOM 1103 CD PRO A 428 22.488 -18.516 0.874 1.00 0.00 C ATOM 0 HA PRO A 428 19.508 -17.269 1.291 1.00 0.00 H new ATOM 0 HB2 PRO A 428 21.571 -15.502 1.919 1.00 0.00 H new ATOM 0 HB3 PRO A 428 21.193 -16.877 2.937 1.00 0.00 H new ATOM 0 HG2 PRO A 428 23.382 -16.563 0.915 1.00 0.00 H new ATOM 0 HG3 PRO A 428 23.411 -17.395 2.457 1.00 0.00 H new ATOM 0 HD2 PRO A 428 23.187 -18.717 0.062 1.00 0.00 H new ATOM 0 HD3 PRO A 428 22.545 -19.361 1.560 1.00 0.00 H new