USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=21 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 -155:sc= 1.26 USER MOD Set 1.2: A 398 HIS : no HE2:sc= -2.87 K(o=-6.4,f=-9.3) USER MOD Set 1.3: A 416 CYS SG : rot 99:sc= -1.24! USER MOD Set 1.4: A 421 CYS SG : rot 118:sc= -3.5! USER MOD Set 2.1: A 381 CYS SG : rot 173:sc= -3.62! USER MOD Set 2.2: A 384 CYS SG : rot -83:sc= -3.61! USER MOD Set 2.3: A 387 ASN : amide:sc= 0 K(o=-15,f=-18) USER MOD Set 2.4: A 401 CYS SG : rot -103:sc= -3.25! USER MOD Set 2.5: A 403 SER OG : rot -150:sc= 0 USER MOD Set 2.6: A 404 CYS SG : rot 72:sc= -4.92! USER MOD Single : A 382 LYS NZ :NH3+ -149:sc= 1.18 (180deg=0.516) USER MOD Single : A 389 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0733) USER MOD Single : A 392 LYS NZ :NH3+ -178:sc= 1.29 (180deg=1.2) USER MOD Single : A 400 MET CE :methyl 163:sc= -2.59 (180deg=-2.81) USER MOD Single : A 402 THR OG1 : rot 121:sc= 0.659 USER MOD Single : A 406 THR OG1 : rot 81:sc= 1.14 USER MOD Single : A 407 SER OG : rot 180:sc= 0 USER MOD Single : A 409 GLN : amide:sc= -1.94! C(o=-1.9!,f=-4!) USER MOD Single : A 411 SER OG : rot -38:sc= 0.236 USER MOD Single : A 414 GLN :FLIP amide:sc= 0 F(o=-0.9,f=0) USER MOD Single : A 419 CYS SG : rot 180:sc= 0 USER MOD Single : A 424 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0261) USER MOD Single : A 426 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 394 N LEU A 380 8.856 -10.061 -1.808 1.00 0.00 N ATOM 395 CA LEU A 380 8.111 -10.758 -0.785 1.00 0.00 C ATOM 396 C LEU A 380 7.856 -12.205 -1.112 1.00 0.00 C ATOM 397 O LEU A 380 7.588 -12.567 -2.263 1.00 0.00 O ATOM 398 CB LEU A 380 6.788 -10.049 -0.445 1.00 0.00 C ATOM 399 CG LEU A 380 6.889 -8.722 0.318 1.00 0.00 C ATOM 400 CD1 LEU A 380 5.509 -8.113 0.496 1.00 0.00 C ATOM 401 CD2 LEU A 380 7.533 -8.936 1.678 1.00 0.00 C ATOM 0 HA LEU A 380 8.753 -10.735 0.096 1.00 0.00 H new ATOM 0 HB2 LEU A 380 6.252 -9.865 -1.376 1.00 0.00 H new ATOM 0 HB3 LEU A 380 6.178 -10.734 0.144 1.00 0.00 H new ATOM 0 HG LEU A 380 7.510 -8.040 -0.262 1.00 0.00 H new ATOM 0 HD11 LEU A 380 5.594 -7.172 1.039 1.00 0.00 H new ATOM 0 HD12 LEU A 380 5.064 -7.929 -0.482 1.00 0.00 H new ATOM 0 HD13 LEU A 380 4.878 -8.801 1.059 1.00 0.00 H new ATOM 0 HD21 LEU A 380 7.596 -7.984 2.205 1.00 0.00 H new ATOM 0 HD22 LEU A 380 6.931 -9.633 2.260 1.00 0.00 H new ATOM 0 HD23 LEU A 380 8.535 -9.345 1.546 1.00 0.00 H new ATOM 413 N CYS A 381 7.977 -13.009 -0.097 1.00 0.00 N ATOM 414 CA CYS A 381 7.642 -14.394 -0.121 1.00 0.00 C ATOM 415 C CYS A 381 6.144 -14.477 -0.372 1.00 0.00 C ATOM 416 O CYS A 381 5.355 -14.023 0.459 1.00 0.00 O ATOM 417 CB CYS A 381 8.010 -14.960 1.260 1.00 0.00 C ATOM 418 SG CYS A 381 7.431 -16.658 1.677 1.00 0.00 S ATOM 0 H CYS A 381 8.328 -12.699 0.809 1.00 0.00 H new ATOM 0 HA CYS A 381 8.166 -14.958 -0.892 1.00 0.00 H new ATOM 0 HB2 CYS A 381 9.096 -14.946 1.349 1.00 0.00 H new ATOM 0 HB3 CYS A 381 7.620 -14.278 2.016 1.00 0.00 H new ATOM 0 HG CYS A 381 7.951 -17.028 2.810 1.00 0.00 H new ATOM 423 N LYS A 382 5.751 -15.042 -1.495 1.00 0.00 N ATOM 424 CA LYS A 382 4.341 -15.028 -1.905 1.00 0.00 C ATOM 425 C LYS A 382 3.464 -15.926 -1.023 1.00 0.00 C ATOM 426 O LYS A 382 2.239 -15.908 -1.135 1.00 0.00 O ATOM 427 CB LYS A 382 4.181 -15.420 -3.386 1.00 0.00 C ATOM 428 CG LYS A 382 5.072 -14.648 -4.363 1.00 0.00 C ATOM 429 CD LYS A 382 4.870 -13.142 -4.294 1.00 0.00 C ATOM 430 CE LYS A 382 5.836 -12.421 -5.230 1.00 0.00 C ATOM 431 NZ LYS A 382 7.255 -12.758 -4.926 1.00 0.00 N ATOM 0 H LYS A 382 6.377 -15.518 -2.145 1.00 0.00 H new ATOM 0 HA LYS A 382 3.997 -14.002 -1.775 1.00 0.00 H new ATOM 0 HB2 LYS A 382 4.393 -16.484 -3.489 1.00 0.00 H new ATOM 0 HB3 LYS A 382 3.140 -15.273 -3.674 1.00 0.00 H new ATOM 0 HG2 LYS A 382 6.116 -14.878 -4.152 1.00 0.00 H new ATOM 0 HG3 LYS A 382 4.869 -14.990 -5.378 1.00 0.00 H new ATOM 0 HD2 LYS A 382 3.843 -12.896 -4.564 1.00 0.00 H new ATOM 0 HD3 LYS A 382 5.022 -12.797 -3.271 1.00 0.00 H new ATOM 0 HE2 LYS A 382 5.611 -12.690 -6.262 1.00 0.00 H new ATOM 0 HE3 LYS A 382 5.691 -11.344 -5.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 382 7.862 -11.945 -5.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 382 7.349 -12.985 -3.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 382 7.546 -13.579 -5.494 1.00 0.00 H new ATOM 445 N ILE A 383 4.086 -16.706 -0.158 1.00 0.00 N ATOM 446 CA ILE A 383 3.352 -17.589 0.736 1.00 0.00 C ATOM 447 C ILE A 383 2.777 -16.783 1.898 1.00 0.00 C ATOM 448 O ILE A 383 1.589 -16.862 2.197 1.00 0.00 O ATOM 449 CB ILE A 383 4.263 -18.700 1.324 1.00 0.00 C ATOM 450 CG1 ILE A 383 5.027 -19.396 0.215 1.00 0.00 C ATOM 451 CG2 ILE A 383 3.421 -19.728 2.081 1.00 0.00 C ATOM 452 CD1 ILE A 383 6.036 -20.407 0.701 1.00 0.00 C ATOM 0 H ILE A 383 5.100 -16.747 -0.054 1.00 0.00 H new ATOM 0 HA ILE A 383 2.558 -18.055 0.152 1.00 0.00 H new ATOM 0 HB ILE A 383 4.970 -18.236 2.011 1.00 0.00 H new ATOM 0 HG12 ILE A 383 4.316 -19.896 -0.443 1.00 0.00 H new ATOM 0 HG13 ILE A 383 5.541 -18.645 -0.384 1.00 0.00 H new ATOM 0 HG21 ILE A 383 4.071 -20.502 2.489 1.00 0.00 H new ATOM 0 HG22 ILE A 383 2.890 -19.235 2.895 1.00 0.00 H new ATOM 0 HG23 ILE A 383 2.701 -20.181 1.400 1.00 0.00 H new ATOM 0 HD11 ILE A 383 6.539 -20.859 -0.154 1.00 0.00 H new ATOM 0 HD12 ILE A 383 6.772 -19.911 1.334 1.00 0.00 H new ATOM 0 HD13 ILE A 383 5.527 -21.182 1.274 1.00 0.00 H new ATOM 464 N CYS A 384 3.620 -15.979 2.507 1.00 0.00 N ATOM 465 CA CYS A 384 3.258 -15.257 3.702 1.00 0.00 C ATOM 466 C CYS A 384 2.947 -13.793 3.425 1.00 0.00 C ATOM 467 O CYS A 384 2.147 -13.182 4.125 1.00 0.00 O ATOM 468 CB CYS A 384 4.397 -15.392 4.712 1.00 0.00 C ATOM 469 SG CYS A 384 6.086 -15.179 3.971 1.00 0.00 S ATOM 0 H CYS A 384 4.573 -15.809 2.187 1.00 0.00 H new ATOM 0 HA CYS A 384 2.342 -15.688 4.106 1.00 0.00 H new ATOM 0 HB2 CYS A 384 4.261 -14.652 5.500 1.00 0.00 H new ATOM 0 HB3 CYS A 384 4.338 -16.373 5.183 1.00 0.00 H new ATOM 0 HG CYS A 384 6.475 -16.304 3.448 1.00 0.00 H new ATOM 474 N ALA A 385 3.614 -13.241 2.405 1.00 0.00 N ATOM 475 CA ALA A 385 3.510 -11.828 2.007 1.00 0.00 C ATOM 476 C ALA A 385 4.037 -10.906 3.110 1.00 0.00 C ATOM 477 O ALA A 385 3.786 -9.698 3.120 1.00 0.00 O ATOM 478 CB ALA A 385 2.081 -11.458 1.595 1.00 0.00 C ATOM 0 H ALA A 385 4.256 -13.774 1.819 1.00 0.00 H new ATOM 0 HA ALA A 385 4.140 -11.686 1.129 1.00 0.00 H new ATOM 0 HB1 ALA A 385 2.046 -10.407 1.308 1.00 0.00 H new ATOM 0 HB2 ALA A 385 1.775 -12.075 0.750 1.00 0.00 H new ATOM 0 HB3 ALA A 385 1.405 -11.628 2.433 1.00 0.00 H new ATOM 484 N GLU A 386 4.800 -11.479 4.017 1.00 0.00 N ATOM 485 CA GLU A 386 5.355 -10.740 5.122 1.00 0.00 C ATOM 486 C GLU A 386 6.854 -10.623 4.990 1.00 0.00 C ATOM 487 O GLU A 386 7.409 -9.528 4.998 1.00 0.00 O ATOM 488 CB GLU A 386 4.993 -11.401 6.447 1.00 0.00 C ATOM 489 CG GLU A 386 3.505 -11.435 6.732 1.00 0.00 C ATOM 490 CD GLU A 386 3.195 -12.059 8.055 1.00 0.00 C ATOM 491 OE1 GLU A 386 3.402 -11.406 9.086 1.00 0.00 O ATOM 492 OE2 GLU A 386 2.753 -13.230 8.098 1.00 0.00 O ATOM 0 H GLU A 386 5.050 -12.468 4.006 1.00 0.00 H new ATOM 0 HA GLU A 386 4.928 -9.737 5.105 1.00 0.00 H new ATOM 0 HB2 GLU A 386 5.376 -12.421 6.449 1.00 0.00 H new ATOM 0 HB3 GLU A 386 5.495 -10.870 7.256 1.00 0.00 H new ATOM 0 HG2 GLU A 386 3.110 -10.419 6.710 1.00 0.00 H new ATOM 0 HG3 GLU A 386 2.999 -11.991 5.943 1.00 0.00 H new ATOM 499 N ASN A 387 7.496 -11.738 4.834 1.00 0.00 N ATOM 500 CA ASN A 387 8.940 -11.767 4.777 1.00 0.00 C ATOM 501 C ASN A 387 9.398 -11.758 3.345 1.00 0.00 C ATOM 502 O ASN A 387 8.633 -12.125 2.445 1.00 0.00 O ATOM 503 CB ASN A 387 9.472 -13.002 5.501 1.00 0.00 C ATOM 504 CG ASN A 387 9.102 -13.029 6.969 1.00 0.00 C ATOM 505 OD1 ASN A 387 9.015 -11.994 7.623 1.00 0.00 O ATOM 506 ND2 ASN A 387 8.846 -14.199 7.480 1.00 0.00 N ATOM 0 H ASN A 387 7.048 -12.650 4.743 1.00 0.00 H new ATOM 0 HA ASN A 387 9.332 -10.880 5.275 1.00 0.00 H new ATOM 0 HB2 ASN A 387 9.082 -13.897 5.017 1.00 0.00 H new ATOM 0 HB3 ASN A 387 10.557 -13.034 5.404 1.00 0.00 H new ATOM 0 HD21 ASN A 387 8.562 -14.278 8.456 1.00 0.00 H new ATOM 0 HD22 ASN A 387 8.930 -15.037 6.904 1.00 0.00 H new ATOM 513 N ASP A 388 10.613 -11.323 3.125 1.00 0.00 N ATOM 514 CA ASP A 388 11.180 -11.261 1.782 1.00 0.00 C ATOM 515 C ASP A 388 11.809 -12.590 1.435 1.00 0.00 C ATOM 516 O ASP A 388 11.990 -13.442 2.306 1.00 0.00 O ATOM 517 CB ASP A 388 12.245 -10.151 1.653 1.00 0.00 C ATOM 518 CG ASP A 388 11.722 -8.750 1.895 1.00 0.00 C ATOM 519 OD1 ASP A 388 11.283 -8.081 0.940 1.00 0.00 O ATOM 520 OD2 ASP A 388 11.784 -8.275 3.056 1.00 0.00 O ATOM 0 H ASP A 388 11.242 -11.001 3.861 1.00 0.00 H new ATOM 0 HA ASP A 388 10.367 -11.031 1.094 1.00 0.00 H new ATOM 0 HB2 ASP A 388 13.050 -10.352 2.360 1.00 0.00 H new ATOM 0 HB3 ASP A 388 12.680 -10.196 0.654 1.00 0.00 H new ATOM 525 N LYS A 389 12.104 -12.782 0.171 1.00 0.00 N ATOM 526 CA LYS A 389 12.763 -13.974 -0.298 1.00 0.00 C ATOM 527 C LYS A 389 14.221 -13.973 0.193 1.00 0.00 C ATOM 528 O LYS A 389 15.093 -13.296 -0.357 1.00 0.00 O ATOM 529 CB LYS A 389 12.636 -14.098 -1.856 1.00 0.00 C ATOM 530 CG LYS A 389 13.362 -13.018 -2.673 1.00 0.00 C ATOM 531 CD LYS A 389 12.931 -12.997 -4.135 1.00 0.00 C ATOM 532 CE LYS A 389 13.714 -11.970 -4.947 1.00 0.00 C ATOM 533 NZ LYS A 389 15.158 -12.309 -5.071 1.00 0.00 N ATOM 0 H LYS A 389 11.891 -12.109 -0.565 1.00 0.00 H new ATOM 0 HA LYS A 389 12.279 -14.859 0.114 1.00 0.00 H new ATOM 0 HB2 LYS A 389 13.019 -15.073 -2.157 1.00 0.00 H new ATOM 0 HB3 LYS A 389 11.578 -14.076 -2.119 1.00 0.00 H new ATOM 0 HG2 LYS A 389 13.170 -12.042 -2.228 1.00 0.00 H new ATOM 0 HG3 LYS A 389 14.437 -13.188 -2.618 1.00 0.00 H new ATOM 0 HD2 LYS A 389 13.073 -13.987 -4.569 1.00 0.00 H new ATOM 0 HD3 LYS A 389 11.866 -12.772 -4.196 1.00 0.00 H new ATOM 0 HE2 LYS A 389 13.277 -11.892 -5.943 1.00 0.00 H new ATOM 0 HE3 LYS A 389 13.615 -10.991 -4.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 389 15.608 -11.666 -5.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 389 15.619 -12.208 -4.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 389 15.257 -13.290 -5.402 1.00 0.00 H new ATOM 547 N ASP A 390 14.466 -14.669 1.269 1.00 0.00 N ATOM 548 CA ASP A 390 15.784 -14.684 1.859 1.00 0.00 C ATOM 549 C ASP A 390 16.435 -16.046 1.713 1.00 0.00 C ATOM 550 O ASP A 390 17.589 -16.242 2.132 1.00 0.00 O ATOM 551 CB ASP A 390 15.748 -14.269 3.339 1.00 0.00 C ATOM 552 CG ASP A 390 15.259 -15.359 4.265 1.00 0.00 C ATOM 553 OD1 ASP A 390 14.055 -15.657 4.293 1.00 0.00 O ATOM 554 OD2 ASP A 390 16.067 -15.913 5.024 1.00 0.00 O ATOM 0 H ASP A 390 13.773 -15.235 1.758 1.00 0.00 H new ATOM 0 HA ASP A 390 16.384 -13.953 1.317 1.00 0.00 H new ATOM 0 HB2 ASP A 390 16.749 -13.966 3.646 1.00 0.00 H new ATOM 0 HB3 ASP A 390 15.103 -13.397 3.447 1.00 0.00 H new ATOM 559 N VAL A 391 15.724 -16.985 1.128 1.00 0.00 N ATOM 560 CA VAL A 391 16.273 -18.298 0.893 1.00 0.00 C ATOM 561 C VAL A 391 15.932 -18.762 -0.528 1.00 0.00 C ATOM 562 O VAL A 391 14.794 -18.593 -1.005 1.00 0.00 O ATOM 563 CB VAL A 391 15.803 -19.340 1.958 1.00 0.00 C ATOM 564 CG1 VAL A 391 14.324 -19.661 1.849 1.00 0.00 C ATOM 565 CG2 VAL A 391 16.647 -20.599 1.917 1.00 0.00 C ATOM 0 H VAL A 391 14.764 -16.861 0.807 1.00 0.00 H new ATOM 0 HA VAL A 391 17.356 -18.227 0.992 1.00 0.00 H new ATOM 0 HB VAL A 391 15.949 -18.872 2.932 1.00 0.00 H new ATOM 0 HG11 VAL A 391 14.053 -20.390 2.613 1.00 0.00 H new ATOM 0 HG12 VAL A 391 13.742 -18.750 1.993 1.00 0.00 H new ATOM 0 HG13 VAL A 391 14.113 -20.074 0.862 1.00 0.00 H new ATOM 0 HG21 VAL A 391 16.291 -21.301 2.671 1.00 0.00 H new ATOM 0 HG22 VAL A 391 16.570 -21.057 0.931 1.00 0.00 H new ATOM 0 HG23 VAL A 391 17.688 -20.346 2.119 1.00 0.00 H new ATOM 575 N LYS A 392 16.926 -19.256 -1.211 1.00 0.00 N ATOM 576 CA LYS A 392 16.786 -19.742 -2.544 1.00 0.00 C ATOM 577 C LYS A 392 16.975 -21.249 -2.537 1.00 0.00 C ATOM 578 O LYS A 392 18.036 -21.750 -2.135 1.00 0.00 O ATOM 579 CB LYS A 392 17.810 -19.041 -3.457 1.00 0.00 C ATOM 580 CG LYS A 392 17.742 -19.411 -4.934 1.00 0.00 C ATOM 581 CD LYS A 392 18.565 -18.424 -5.753 1.00 0.00 C ATOM 582 CE LYS A 392 18.493 -18.695 -7.249 1.00 0.00 C ATOM 583 NZ LYS A 392 19.250 -19.890 -7.652 1.00 0.00 N ATOM 0 H LYS A 392 17.875 -19.331 -0.843 1.00 0.00 H new ATOM 0 HA LYS A 392 15.792 -19.522 -2.933 1.00 0.00 H new ATOM 0 HB2 LYS A 392 17.673 -17.964 -3.365 1.00 0.00 H new ATOM 0 HB3 LYS A 392 18.811 -19.268 -3.090 1.00 0.00 H new ATOM 0 HG2 LYS A 392 18.118 -20.423 -5.082 1.00 0.00 H new ATOM 0 HG3 LYS A 392 16.706 -19.403 -5.273 1.00 0.00 H new ATOM 0 HD2 LYS A 392 18.213 -17.412 -5.554 1.00 0.00 H new ATOM 0 HD3 LYS A 392 19.605 -18.469 -5.430 1.00 0.00 H new ATOM 0 HE2 LYS A 392 17.450 -18.816 -7.541 1.00 0.00 H new ATOM 0 HE3 LYS A 392 18.877 -17.829 -7.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 392 19.193 -20.005 -8.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 392 20.245 -19.782 -7.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 392 18.848 -20.729 -7.187 1.00 0.00 H new ATOM 597 N ILE A 393 15.945 -21.954 -2.921 1.00 0.00 N ATOM 598 CA ILE A 393 15.957 -23.399 -2.972 1.00 0.00 C ATOM 599 C ILE A 393 16.645 -23.841 -4.244 1.00 0.00 C ATOM 600 O ILE A 393 16.195 -23.523 -5.335 1.00 0.00 O ATOM 601 CB ILE A 393 14.507 -24.012 -2.933 1.00 0.00 C ATOM 602 CG1 ILE A 393 13.805 -23.782 -1.586 1.00 0.00 C ATOM 603 CG2 ILE A 393 14.513 -25.494 -3.266 1.00 0.00 C ATOM 604 CD1 ILE A 393 13.325 -22.376 -1.333 1.00 0.00 C ATOM 0 H ILE A 393 15.060 -21.539 -3.212 1.00 0.00 H new ATOM 0 HA ILE A 393 16.491 -23.757 -2.092 1.00 0.00 H new ATOM 0 HB ILE A 393 13.940 -23.483 -3.699 1.00 0.00 H new ATOM 0 HG12 ILE A 393 12.950 -24.455 -1.523 1.00 0.00 H new ATOM 0 HG13 ILE A 393 14.491 -24.062 -0.787 1.00 0.00 H new ATOM 0 HG21 ILE A 393 13.494 -25.879 -3.228 1.00 0.00 H new ATOM 0 HG22 ILE A 393 14.920 -25.640 -4.267 1.00 0.00 H new ATOM 0 HG23 ILE A 393 15.129 -26.027 -2.542 1.00 0.00 H new ATOM 0 HD11 ILE A 393 12.845 -22.326 -0.356 1.00 0.00 H new ATOM 0 HD12 ILE A 393 14.173 -21.692 -1.357 1.00 0.00 H new ATOM 0 HD13 ILE A 393 12.609 -22.092 -2.104 1.00 0.00 H new ATOM 616 N GLU A 394 17.702 -24.572 -4.090 1.00 0.00 N ATOM 617 CA GLU A 394 18.511 -25.028 -5.183 1.00 0.00 C ATOM 618 C GLU A 394 18.318 -26.514 -5.427 1.00 0.00 C ATOM 619 O GLU A 394 17.931 -27.252 -4.514 1.00 0.00 O ATOM 620 CB GLU A 394 19.967 -24.720 -4.889 1.00 0.00 C ATOM 621 CG GLU A 394 20.275 -23.244 -4.945 1.00 0.00 C ATOM 622 CD GLU A 394 20.105 -22.698 -6.339 1.00 0.00 C ATOM 623 OE1 GLU A 394 18.979 -22.354 -6.736 1.00 0.00 O ATOM 624 OE2 GLU A 394 21.112 -22.583 -7.060 1.00 0.00 O ATOM 0 H GLU A 394 18.039 -24.879 -3.177 1.00 0.00 H new ATOM 0 HA GLU A 394 18.205 -24.506 -6.090 1.00 0.00 H new ATOM 0 HB2 GLU A 394 20.222 -25.103 -3.901 1.00 0.00 H new ATOM 0 HB3 GLU A 394 20.597 -25.246 -5.607 1.00 0.00 H new ATOM 0 HG2 GLU A 394 19.618 -22.708 -4.260 1.00 0.00 H new ATOM 0 HG3 GLU A 394 21.297 -23.071 -4.607 1.00 0.00 H new ATOM 631 N PRO A 395 18.516 -26.981 -6.676 1.00 0.00 N ATOM 632 CA PRO A 395 18.863 -26.125 -7.834 1.00 0.00 C ATOM 633 C PRO A 395 17.604 -25.596 -8.519 1.00 0.00 C ATOM 634 O PRO A 395 17.659 -25.004 -9.594 1.00 0.00 O ATOM 635 CB PRO A 395 19.574 -27.105 -8.752 1.00 0.00 C ATOM 636 CG PRO A 395 18.865 -28.396 -8.518 1.00 0.00 C ATOM 637 CD PRO A 395 18.466 -28.406 -7.066 1.00 0.00 C ATOM 0 HA PRO A 395 19.453 -25.249 -7.563 1.00 0.00 H new ATOM 0 HB2 PRO A 395 19.507 -26.796 -9.795 1.00 0.00 H new ATOM 0 HB3 PRO A 395 20.634 -27.182 -8.510 1.00 0.00 H new ATOM 0 HG2 PRO A 395 17.989 -28.480 -9.162 1.00 0.00 H new ATOM 0 HG3 PRO A 395 19.513 -29.242 -8.748 1.00 0.00 H new ATOM 0 HD2 PRO A 395 17.469 -28.824 -6.928 1.00 0.00 H new ATOM 0 HD3 PRO A 395 19.149 -29.009 -6.468 1.00 0.00 H new ATOM 645 N CYS A 396 16.487 -25.854 -7.866 1.00 0.00 N ATOM 646 CA CYS A 396 15.161 -25.480 -8.284 1.00 0.00 C ATOM 647 C CYS A 396 15.088 -23.994 -8.709 1.00 0.00 C ATOM 648 O CYS A 396 14.560 -23.667 -9.774 1.00 0.00 O ATOM 649 CB CYS A 396 14.233 -25.757 -7.096 1.00 0.00 C ATOM 650 SG CYS A 396 12.448 -25.519 -7.377 1.00 0.00 S ATOM 0 H CYS A 396 16.487 -26.359 -6.980 1.00 0.00 H new ATOM 0 HA CYS A 396 14.864 -26.056 -9.160 1.00 0.00 H new ATOM 0 HB2 CYS A 396 14.392 -26.786 -6.773 1.00 0.00 H new ATOM 0 HB3 CYS A 396 14.536 -25.113 -6.270 1.00 0.00 H new ATOM 0 HG CYS A 396 11.859 -25.275 -6.244 1.00 0.00 H new ATOM 655 N GLY A 397 15.644 -23.126 -7.895 1.00 0.00 N ATOM 656 CA GLY A 397 15.621 -21.722 -8.169 1.00 0.00 C ATOM 657 C GLY A 397 14.377 -21.093 -7.627 1.00 0.00 C ATOM 658 O GLY A 397 13.780 -20.232 -8.257 1.00 0.00 O ATOM 0 H GLY A 397 16.121 -23.380 -7.030 1.00 0.00 H new ATOM 0 HA2 GLY A 397 16.496 -21.247 -7.726 1.00 0.00 H new ATOM 0 HA3 GLY A 397 15.678 -21.556 -9.245 1.00 0.00 H new ATOM 662 N HIS A 398 13.956 -21.547 -6.476 1.00 0.00 N ATOM 663 CA HIS A 398 12.765 -21.013 -5.862 1.00 0.00 C ATOM 664 C HIS A 398 13.093 -20.049 -4.759 1.00 0.00 C ATOM 665 O HIS A 398 13.984 -20.291 -3.951 1.00 0.00 O ATOM 666 CB HIS A 398 11.773 -22.106 -5.453 1.00 0.00 C ATOM 667 CG HIS A 398 10.950 -22.603 -6.621 1.00 0.00 C ATOM 668 ND1 HIS A 398 9.830 -23.409 -6.501 1.00 0.00 N ATOM 669 CD2 HIS A 398 11.059 -22.320 -7.943 1.00 0.00 C ATOM 670 CE1 HIS A 398 9.308 -23.566 -7.741 1.00 0.00 C ATOM 671 NE2 HIS A 398 10.020 -22.933 -8.636 1.00 0.00 N ATOM 0 H HIS A 398 14.418 -22.284 -5.944 1.00 0.00 H new ATOM 0 HA HIS A 398 12.242 -20.431 -6.621 1.00 0.00 H new ATOM 0 HB2 HIS A 398 12.318 -22.942 -5.014 1.00 0.00 H new ATOM 0 HB3 HIS A 398 11.107 -21.719 -4.681 1.00 0.00 H new ATOM 0 HD1 HIS A 398 9.465 -23.811 -5.637 1.00 0.00 H new ATOM 0 HD2 HIS A 398 11.833 -21.713 -8.389 1.00 0.00 H new ATOM 0 HE1 HIS A 398 8.420 -24.139 -7.961 1.00 0.00 H new ATOM 679 N LEU A 399 12.383 -18.958 -4.758 1.00 0.00 N ATOM 680 CA LEU A 399 12.654 -17.823 -3.915 1.00 0.00 C ATOM 681 C LEU A 399 11.536 -17.649 -2.904 1.00 0.00 C ATOM 682 O LEU A 399 10.378 -17.479 -3.284 1.00 0.00 O ATOM 683 CB LEU A 399 12.689 -16.601 -4.823 1.00 0.00 C ATOM 684 CG LEU A 399 13.532 -16.740 -6.103 1.00 0.00 C ATOM 685 CD1 LEU A 399 13.339 -15.548 -7.012 1.00 0.00 C ATOM 686 CD2 LEU A 399 15.000 -16.923 -5.771 1.00 0.00 C ATOM 0 H LEU A 399 11.572 -18.827 -5.363 1.00 0.00 H new ATOM 0 HA LEU A 399 13.593 -17.957 -3.378 1.00 0.00 H new ATOM 0 HB2 LEU A 399 11.666 -16.355 -5.109 1.00 0.00 H new ATOM 0 HB3 LEU A 399 13.071 -15.757 -4.249 1.00 0.00 H new ATOM 0 HG LEU A 399 13.188 -17.630 -6.630 1.00 0.00 H new ATOM 0 HD11 LEU A 399 13.946 -15.672 -7.909 1.00 0.00 H new ATOM 0 HD12 LEU A 399 12.289 -15.471 -7.293 1.00 0.00 H new ATOM 0 HD13 LEU A 399 13.643 -14.640 -6.491 1.00 0.00 H new ATOM 0 HD21 LEU A 399 15.573 -17.019 -6.694 1.00 0.00 H new ATOM 0 HD22 LEU A 399 15.357 -16.059 -5.210 1.00 0.00 H new ATOM 0 HD23 LEU A 399 15.128 -17.823 -5.170 1.00 0.00 H new ATOM 698 N MET A 400 11.870 -17.691 -1.635 1.00 0.00 N ATOM 699 CA MET A 400 10.885 -17.533 -0.572 1.00 0.00 C ATOM 700 C MET A 400 11.600 -17.192 0.714 1.00 0.00 C ATOM 701 O MET A 400 12.817 -16.995 0.702 1.00 0.00 O ATOM 702 CB MET A 400 10.068 -18.821 -0.417 1.00 0.00 C ATOM 703 CG MET A 400 10.893 -20.031 -0.021 1.00 0.00 C ATOM 704 SD MET A 400 9.995 -21.575 -0.199 1.00 0.00 S ATOM 705 CE MET A 400 9.758 -21.603 -1.979 1.00 0.00 C ATOM 0 H MET A 400 12.824 -17.834 -1.304 1.00 0.00 H new ATOM 0 HA MET A 400 10.197 -16.726 -0.822 1.00 0.00 H new ATOM 0 HB2 MET A 400 9.294 -18.660 0.334 1.00 0.00 H new ATOM 0 HB3 MET A 400 9.560 -19.032 -1.358 1.00 0.00 H new ATOM 0 HG2 MET A 400 11.794 -20.067 -0.634 1.00 0.00 H new ATOM 0 HG3 MET A 400 11.216 -19.921 1.014 1.00 0.00 H new ATOM 0 HE1 MET A 400 9.494 -22.612 -2.295 1.00 0.00 H new ATOM 0 HE2 MET A 400 8.956 -20.916 -2.250 1.00 0.00 H new ATOM 0 HE3 MET A 400 10.680 -21.298 -2.474 1.00 0.00 H new ATOM 715 N CYS A 401 10.885 -17.098 1.802 1.00 0.00 N ATOM 716 CA CYS A 401 11.520 -16.808 3.053 1.00 0.00 C ATOM 717 C CYS A 401 11.800 -18.083 3.813 1.00 0.00 C ATOM 718 O CYS A 401 11.033 -19.069 3.708 1.00 0.00 O ATOM 719 CB CYS A 401 10.685 -15.836 3.894 1.00 0.00 C ATOM 720 SG CYS A 401 8.966 -16.378 4.260 1.00 0.00 S ATOM 0 H CYS A 401 9.873 -17.217 1.846 1.00 0.00 H new ATOM 0 HA CYS A 401 12.471 -16.319 2.841 1.00 0.00 H new ATOM 0 HB2 CYS A 401 11.202 -15.664 4.838 1.00 0.00 H new ATOM 0 HB3 CYS A 401 10.642 -14.878 3.375 1.00 0.00 H new ATOM 0 HG CYS A 401 8.137 -15.742 3.487 1.00 0.00 H new ATOM 725 N THR A 402 12.888 -18.074 4.557 1.00 0.00 N ATOM 726 CA THR A 402 13.306 -19.191 5.376 1.00 0.00 C ATOM 727 C THR A 402 12.194 -19.593 6.366 1.00 0.00 C ATOM 728 O THR A 402 12.040 -20.766 6.676 1.00 0.00 O ATOM 729 CB THR A 402 14.617 -18.846 6.132 1.00 0.00 C ATOM 730 OG1 THR A 402 15.620 -18.454 5.181 1.00 0.00 O ATOM 731 CG2 THR A 402 15.140 -20.033 6.930 1.00 0.00 C ATOM 0 H THR A 402 13.518 -17.273 4.609 1.00 0.00 H new ATOM 0 HA THR A 402 13.498 -20.042 4.723 1.00 0.00 H new ATOM 0 HB THR A 402 14.398 -18.035 6.827 1.00 0.00 H new ATOM 0 HG1 THR A 402 15.924 -17.545 5.383 1.00 0.00 H new ATOM 0 HG21 THR A 402 16.058 -19.750 7.444 1.00 0.00 H new ATOM 0 HG22 THR A 402 14.393 -20.336 7.663 1.00 0.00 H new ATOM 0 HG23 THR A 402 15.344 -20.864 6.255 1.00 0.00 H new ATOM 739 N SER A 403 11.398 -18.619 6.802 1.00 0.00 N ATOM 740 CA SER A 403 10.294 -18.862 7.708 1.00 0.00 C ATOM 741 C SER A 403 9.307 -19.882 7.114 1.00 0.00 C ATOM 742 O SER A 403 9.056 -20.929 7.714 1.00 0.00 O ATOM 743 CB SER A 403 9.594 -17.547 7.984 1.00 0.00 C ATOM 744 OG SER A 403 10.531 -16.573 8.407 1.00 0.00 O ATOM 0 H SER A 403 11.506 -17.641 6.533 1.00 0.00 H new ATOM 0 HA SER A 403 10.677 -19.280 8.639 1.00 0.00 H new ATOM 0 HB2 SER A 403 9.082 -17.203 7.085 1.00 0.00 H new ATOM 0 HB3 SER A 403 8.832 -17.686 8.751 1.00 0.00 H new ATOM 0 HG SER A 403 10.092 -15.937 9.010 1.00 0.00 H new ATOM 750 N CYS A 404 8.809 -19.600 5.908 1.00 0.00 N ATOM 751 CA CYS A 404 7.856 -20.488 5.255 1.00 0.00 C ATOM 752 C CYS A 404 8.512 -21.817 4.916 1.00 0.00 C ATOM 753 O CYS A 404 7.926 -22.883 5.115 1.00 0.00 O ATOM 754 CB CYS A 404 7.329 -19.853 3.970 1.00 0.00 C ATOM 755 SG CYS A 404 6.566 -18.197 4.174 1.00 0.00 S ATOM 0 H CYS A 404 9.051 -18.768 5.370 1.00 0.00 H new ATOM 0 HA CYS A 404 7.028 -20.657 5.944 1.00 0.00 H new ATOM 0 HB2 CYS A 404 8.152 -19.771 3.260 1.00 0.00 H new ATOM 0 HB3 CYS A 404 6.592 -20.523 3.528 1.00 0.00 H new ATOM 0 HG CYS A 404 7.493 -17.320 4.421 1.00 0.00 H new ATOM 760 N LEU A 405 9.747 -21.741 4.444 1.00 0.00 N ATOM 761 CA LEU A 405 10.469 -22.914 4.016 1.00 0.00 C ATOM 762 C LEU A 405 10.690 -23.885 5.170 1.00 0.00 C ATOM 763 O LEU A 405 10.318 -25.045 5.078 1.00 0.00 O ATOM 764 CB LEU A 405 11.798 -22.531 3.372 1.00 0.00 C ATOM 765 CG LEU A 405 12.615 -23.691 2.809 1.00 0.00 C ATOM 766 CD1 LEU A 405 11.865 -24.409 1.693 1.00 0.00 C ATOM 767 CD2 LEU A 405 13.962 -23.211 2.331 1.00 0.00 C ATOM 0 H LEU A 405 10.267 -20.869 4.350 1.00 0.00 H new ATOM 0 HA LEU A 405 9.859 -23.420 3.268 1.00 0.00 H new ATOM 0 HB2 LEU A 405 11.601 -21.824 2.566 1.00 0.00 H new ATOM 0 HB3 LEU A 405 12.404 -22.009 4.113 1.00 0.00 H new ATOM 0 HG LEU A 405 12.773 -24.409 3.614 1.00 0.00 H new ATOM 0 HD11 LEU A 405 12.475 -25.229 1.314 1.00 0.00 H new ATOM 0 HD12 LEU A 405 10.926 -24.804 2.081 1.00 0.00 H new ATOM 0 HD13 LEU A 405 11.657 -23.708 0.885 1.00 0.00 H new ATOM 0 HD21 LEU A 405 14.528 -24.053 1.934 1.00 0.00 H new ATOM 0 HD22 LEU A 405 13.826 -22.464 1.549 1.00 0.00 H new ATOM 0 HD23 LEU A 405 14.507 -22.768 3.164 1.00 0.00 H new ATOM 779 N THR A 406 11.221 -23.389 6.271 1.00 0.00 N ATOM 780 CA THR A 406 11.506 -24.224 7.421 1.00 0.00 C ATOM 781 C THR A 406 10.204 -24.772 8.025 1.00 0.00 C ATOM 782 O THR A 406 10.146 -25.927 8.432 1.00 0.00 O ATOM 783 CB THR A 406 12.296 -23.445 8.485 1.00 0.00 C ATOM 784 OG1 THR A 406 13.402 -22.765 7.854 1.00 0.00 O ATOM 785 CG2 THR A 406 12.846 -24.385 9.529 1.00 0.00 C ATOM 0 H THR A 406 11.465 -22.406 6.393 1.00 0.00 H new ATOM 0 HA THR A 406 12.117 -25.061 7.084 1.00 0.00 H new ATOM 0 HB THR A 406 11.626 -22.729 8.960 1.00 0.00 H new ATOM 0 HG1 THR A 406 13.084 -21.934 7.444 1.00 0.00 H new ATOM 0 HG21 THR A 406 13.402 -23.816 10.274 1.00 0.00 H new ATOM 0 HG22 THR A 406 12.024 -24.911 10.014 1.00 0.00 H new ATOM 0 HG23 THR A 406 13.510 -25.108 9.054 1.00 0.00 H new ATOM 793 N SER A 407 9.156 -23.947 8.024 1.00 0.00 N ATOM 794 CA SER A 407 7.848 -24.346 8.516 1.00 0.00 C ATOM 795 C SER A 407 7.346 -25.558 7.721 1.00 0.00 C ATOM 796 O SER A 407 6.827 -26.529 8.292 1.00 0.00 O ATOM 797 CB SER A 407 6.858 -23.167 8.391 1.00 0.00 C ATOM 798 OG SER A 407 5.579 -23.487 8.921 1.00 0.00 O ATOM 0 H SER A 407 9.195 -22.987 7.682 1.00 0.00 H new ATOM 0 HA SER A 407 7.924 -24.624 9.567 1.00 0.00 H new ATOM 0 HB2 SER A 407 7.260 -22.299 8.914 1.00 0.00 H new ATOM 0 HB3 SER A 407 6.756 -22.889 7.342 1.00 0.00 H new ATOM 0 HG SER A 407 4.983 -22.715 8.824 1.00 0.00 H new ATOM 804 N TRP A 408 7.549 -25.500 6.423 1.00 0.00 N ATOM 805 CA TRP A 408 7.173 -26.547 5.516 1.00 0.00 C ATOM 806 C TRP A 408 8.095 -27.769 5.683 1.00 0.00 C ATOM 807 O TRP A 408 7.621 -28.887 5.822 1.00 0.00 O ATOM 808 CB TRP A 408 7.197 -25.978 4.087 1.00 0.00 C ATOM 809 CG TRP A 408 6.890 -26.938 2.988 1.00 0.00 C ATOM 810 CD1 TRP A 408 7.763 -27.391 2.061 1.00 0.00 C ATOM 811 CD2 TRP A 408 5.628 -27.556 2.686 1.00 0.00 C ATOM 812 NE1 TRP A 408 7.137 -28.243 1.202 1.00 0.00 N ATOM 813 CE2 TRP A 408 5.830 -28.370 1.559 1.00 0.00 C ATOM 814 CE3 TRP A 408 4.355 -27.502 3.255 1.00 0.00 C ATOM 815 CZ2 TRP A 408 4.811 -29.124 0.985 1.00 0.00 C ATOM 816 CZ3 TRP A 408 3.339 -28.250 2.685 1.00 0.00 C ATOM 817 CH2 TRP A 408 3.575 -29.053 1.561 1.00 0.00 C ATOM 0 H TRP A 408 7.990 -24.703 5.965 1.00 0.00 H new ATOM 0 HA TRP A 408 6.164 -26.899 5.733 1.00 0.00 H new ATOM 0 HB2 TRP A 408 6.482 -25.157 4.034 1.00 0.00 H new ATOM 0 HB3 TRP A 408 8.184 -25.553 3.904 1.00 0.00 H new ATOM 0 HD1 TRP A 408 8.806 -27.117 2.009 1.00 0.00 H new ATOM 0 HE1 TRP A 408 7.580 -28.713 0.413 1.00 0.00 H new ATOM 0 HE3 TRP A 408 4.166 -26.888 4.123 1.00 0.00 H new ATOM 0 HZ2 TRP A 408 4.991 -29.742 0.117 1.00 0.00 H new ATOM 0 HZ3 TRP A 408 2.348 -28.214 3.114 1.00 0.00 H new ATOM 0 HH2 TRP A 408 2.762 -29.628 1.142 1.00 0.00 H new ATOM 828 N GLN A 409 9.407 -27.535 5.727 1.00 0.00 N ATOM 829 CA GLN A 409 10.401 -28.612 5.863 1.00 0.00 C ATOM 830 C GLN A 409 10.262 -29.371 7.176 1.00 0.00 C ATOM 831 O GLN A 409 10.412 -30.587 7.202 1.00 0.00 O ATOM 832 CB GLN A 409 11.828 -28.098 5.709 1.00 0.00 C ATOM 833 CG GLN A 409 12.144 -27.527 4.343 1.00 0.00 C ATOM 834 CD GLN A 409 13.570 -27.055 4.249 1.00 0.00 C ATOM 835 OE1 GLN A 409 13.874 -25.912 4.562 1.00 0.00 O ATOM 836 NE2 GLN A 409 14.451 -27.913 3.810 1.00 0.00 N ATOM 0 H GLN A 409 9.814 -26.601 5.670 1.00 0.00 H new ATOM 0 HA GLN A 409 10.195 -29.307 5.049 1.00 0.00 H new ATOM 0 HB2 GLN A 409 12.007 -27.329 6.461 1.00 0.00 H new ATOM 0 HB3 GLN A 409 12.520 -28.915 5.917 1.00 0.00 H new ATOM 0 HG2 GLN A 409 11.961 -28.285 3.581 1.00 0.00 H new ATOM 0 HG3 GLN A 409 11.472 -26.695 4.133 1.00 0.00 H new ATOM 0 HE21 GLN A 409 14.161 -28.858 3.558 1.00 0.00 H new ATOM 0 HE22 GLN A 409 15.429 -27.638 3.719 1.00 0.00 H new ATOM 845 N GLU A 410 9.985 -28.663 8.260 1.00 0.00 N ATOM 846 CA GLU A 410 9.771 -29.283 9.574 1.00 0.00 C ATOM 847 C GLU A 410 8.397 -29.959 9.683 1.00 0.00 C ATOM 848 O GLU A 410 8.012 -30.486 10.730 1.00 0.00 O ATOM 849 CB GLU A 410 10.002 -28.301 10.715 1.00 0.00 C ATOM 850 CG GLU A 410 11.446 -27.849 10.853 1.00 0.00 C ATOM 851 CD GLU A 410 11.720 -27.178 12.172 1.00 0.00 C ATOM 852 OE1 GLU A 410 12.009 -27.891 13.151 1.00 0.00 O ATOM 853 OE2 GLU A 410 11.680 -25.934 12.267 1.00 0.00 O ATOM 0 H GLU A 410 9.901 -27.646 8.262 1.00 0.00 H new ATOM 0 HA GLU A 410 10.521 -30.069 9.668 1.00 0.00 H new ATOM 0 HB2 GLU A 410 9.370 -27.426 10.562 1.00 0.00 H new ATOM 0 HB3 GLU A 410 9.685 -28.764 11.650 1.00 0.00 H new ATOM 0 HG2 GLU A 410 12.104 -28.711 10.745 1.00 0.00 H new ATOM 0 HG3 GLU A 410 11.686 -27.161 10.043 1.00 0.00 H new ATOM 860 N SER A 411 7.674 -29.916 8.612 1.00 0.00 N ATOM 861 CA SER A 411 6.393 -30.544 8.479 1.00 0.00 C ATOM 862 C SER A 411 6.518 -31.568 7.336 1.00 0.00 C ATOM 863 O SER A 411 5.523 -32.061 6.805 1.00 0.00 O ATOM 864 CB SER A 411 5.342 -29.454 8.157 1.00 0.00 C ATOM 865 OG SER A 411 4.013 -29.960 8.122 1.00 0.00 O ATOM 0 H SER A 411 7.969 -29.423 7.769 1.00 0.00 H new ATOM 0 HA SER A 411 6.078 -31.052 9.391 1.00 0.00 H new ATOM 0 HB2 SER A 411 5.405 -28.664 8.905 1.00 0.00 H new ATOM 0 HB3 SER A 411 5.579 -29.001 7.194 1.00 0.00 H new ATOM 0 HG SER A 411 4.014 -30.854 7.721 1.00 0.00 H new ATOM 871 N GLU A 412 7.776 -31.885 7.007 1.00 0.00 N ATOM 872 CA GLU A 412 8.163 -32.681 5.856 1.00 0.00 C ATOM 873 C GLU A 412 7.951 -31.914 4.586 1.00 0.00 C ATOM 874 O GLU A 412 6.849 -31.853 4.039 1.00 0.00 O ATOM 875 CB GLU A 412 7.563 -34.099 5.812 1.00 0.00 C ATOM 876 CG GLU A 412 8.177 -35.057 6.825 1.00 0.00 C ATOM 877 CD GLU A 412 9.667 -35.264 6.601 1.00 0.00 C ATOM 878 OE1 GLU A 412 10.484 -34.484 7.150 1.00 0.00 O ATOM 879 OE2 GLU A 412 10.054 -36.216 5.880 1.00 0.00 O ATOM 0 H GLU A 412 8.576 -31.579 7.561 1.00 0.00 H new ATOM 0 HA GLU A 412 9.231 -32.868 5.967 1.00 0.00 H new ATOM 0 HB2 GLU A 412 6.490 -34.035 5.990 1.00 0.00 H new ATOM 0 HB3 GLU A 412 7.696 -34.509 4.811 1.00 0.00 H new ATOM 0 HG2 GLU A 412 8.014 -34.670 7.831 1.00 0.00 H new ATOM 0 HG3 GLU A 412 7.667 -36.019 6.767 1.00 0.00 H new ATOM 886 N GLY A 413 9.008 -31.288 4.151 1.00 0.00 N ATOM 887 CA GLY A 413 8.960 -30.469 2.986 1.00 0.00 C ATOM 888 C GLY A 413 9.108 -31.286 1.751 1.00 0.00 C ATOM 889 O GLY A 413 10.215 -31.449 1.236 1.00 0.00 O ATOM 0 H GLY A 413 9.924 -31.335 4.598 1.00 0.00 H new ATOM 0 HA2 GLY A 413 8.014 -29.928 2.957 1.00 0.00 H new ATOM 0 HA3 GLY A 413 9.753 -29.723 3.029 1.00 0.00 H new ATOM 893 N GLN A 414 8.016 -31.818 1.280 1.00 0.00 N ATOM 894 CA GLN A 414 8.027 -32.633 0.106 1.00 0.00 C ATOM 895 C GLN A 414 7.931 -31.739 -1.116 1.00 0.00 C ATOM 896 O GLN A 414 6.833 -31.473 -1.633 1.00 0.00 O ATOM 897 CB GLN A 414 6.888 -33.650 0.154 1.00 0.00 C ATOM 898 CG GLN A 414 6.969 -34.616 1.330 1.00 0.00 C ATOM 899 CD GLN A 414 5.792 -35.581 1.403 1.00 0.00 C ATOM 900 OE1 GLN A 414 4.628 -35.147 0.980 1.00 0.00 O flip ATOM 901 NE2 GLN A 414 5.935 -36.712 1.866 1.00 0.00 N flip ATOM 0 H GLN A 414 7.095 -31.697 1.701 1.00 0.00 H new ATOM 0 HA GLN A 414 8.959 -33.196 0.052 1.00 0.00 H new ATOM 0 HB2 GLN A 414 5.939 -33.116 0.201 1.00 0.00 H new ATOM 0 HB3 GLN A 414 6.886 -34.222 -0.774 1.00 0.00 H new ATOM 0 HG2 GLN A 414 7.894 -35.188 1.258 1.00 0.00 H new ATOM 0 HG3 GLN A 414 7.019 -34.045 2.257 1.00 0.00 H new ATOM 0 HE21 GLN A 414 6.853 -37.020 2.186 1.00 0.00 H new ATOM 0 HE22 GLN A 414 5.135 -37.342 1.929 1.00 0.00 H new ATOM 910 N GLY A 415 9.075 -31.212 -1.506 1.00 0.00 N ATOM 911 CA GLY A 415 9.159 -30.297 -2.603 1.00 0.00 C ATOM 912 C GLY A 415 8.947 -28.881 -2.118 1.00 0.00 C ATOM 913 O GLY A 415 8.585 -28.694 -0.969 1.00 0.00 O ATOM 0 H GLY A 415 9.971 -31.414 -1.062 1.00 0.00 H new ATOM 0 HA2 GLY A 415 10.133 -30.383 -3.084 1.00 0.00 H new ATOM 0 HA3 GLY A 415 8.410 -30.548 -3.354 1.00 0.00 H new ATOM 917 N CYS A 416 9.224 -27.881 -2.959 1.00 0.00 N ATOM 918 CA CYS A 416 8.975 -26.480 -2.605 1.00 0.00 C ATOM 919 C CYS A 416 7.513 -26.315 -2.180 1.00 0.00 C ATOM 920 O CYS A 416 6.639 -26.883 -2.805 1.00 0.00 O ATOM 921 CB CYS A 416 9.207 -25.564 -3.818 1.00 0.00 C ATOM 922 SG CYS A 416 10.844 -25.684 -4.647 1.00 0.00 S ATOM 0 H CYS A 416 9.620 -28.015 -3.889 1.00 0.00 H new ATOM 0 HA CYS A 416 9.655 -26.210 -1.797 1.00 0.00 H new ATOM 0 HB2 CYS A 416 8.435 -25.778 -4.558 1.00 0.00 H new ATOM 0 HB3 CYS A 416 9.064 -24.532 -3.497 1.00 0.00 H new ATOM 0 HG CYS A 416 10.742 -26.435 -5.703 1.00 0.00 H new ATOM 927 N PRO A 417 7.227 -25.497 -1.174 1.00 0.00 N ATOM 928 CA PRO A 417 5.846 -25.299 -0.670 1.00 0.00 C ATOM 929 C PRO A 417 4.876 -24.781 -1.760 1.00 0.00 C ATOM 930 O PRO A 417 3.661 -24.898 -1.634 1.00 0.00 O ATOM 931 CB PRO A 417 6.008 -24.270 0.455 1.00 0.00 C ATOM 932 CG PRO A 417 7.356 -23.667 0.245 1.00 0.00 C ATOM 933 CD PRO A 417 8.205 -24.710 -0.415 1.00 0.00 C ATOM 0 HA PRO A 417 5.404 -26.238 -0.336 1.00 0.00 H new ATOM 0 HB2 PRO A 417 5.226 -23.512 0.410 1.00 0.00 H new ATOM 0 HB3 PRO A 417 5.937 -24.743 1.434 1.00 0.00 H new ATOM 0 HG2 PRO A 417 7.287 -22.775 -0.378 1.00 0.00 H new ATOM 0 HG3 PRO A 417 7.793 -23.359 1.195 1.00 0.00 H new ATOM 0 HD2 PRO A 417 8.958 -24.265 -1.066 1.00 0.00 H new ATOM 0 HD3 PRO A 417 8.735 -25.321 0.316 1.00 0.00 H new ATOM 941 N PHE A 418 5.435 -24.211 -2.818 1.00 0.00 N ATOM 942 CA PHE A 418 4.650 -23.742 -3.945 1.00 0.00 C ATOM 943 C PHE A 418 4.299 -24.878 -4.915 1.00 0.00 C ATOM 944 O PHE A 418 3.207 -25.429 -4.874 1.00 0.00 O ATOM 945 CB PHE A 418 5.385 -22.659 -4.734 1.00 0.00 C ATOM 946 CG PHE A 418 5.488 -21.311 -4.095 1.00 0.00 C ATOM 947 CD1 PHE A 418 6.513 -21.002 -3.227 1.00 0.00 C ATOM 948 CD2 PHE A 418 4.580 -20.324 -4.432 1.00 0.00 C ATOM 949 CE1 PHE A 418 6.630 -19.732 -2.708 1.00 0.00 C ATOM 950 CE2 PHE A 418 4.684 -19.063 -3.905 1.00 0.00 C ATOM 951 CZ PHE A 418 5.713 -18.763 -3.045 1.00 0.00 C ATOM 0 H PHE A 418 6.439 -24.062 -2.917 1.00 0.00 H new ATOM 0 HA PHE A 418 3.735 -23.333 -3.516 1.00 0.00 H new ATOM 0 HB2 PHE A 418 6.394 -23.015 -4.940 1.00 0.00 H new ATOM 0 HB3 PHE A 418 4.886 -22.542 -5.696 1.00 0.00 H new ATOM 0 HD1 PHE A 418 7.230 -21.762 -2.952 1.00 0.00 H new ATOM 0 HD2 PHE A 418 3.778 -20.550 -5.120 1.00 0.00 H new ATOM 0 HE1 PHE A 418 7.442 -19.496 -2.036 1.00 0.00 H new ATOM 0 HE2 PHE A 418 3.958 -18.306 -4.165 1.00 0.00 H new ATOM 0 HZ PHE A 418 5.802 -17.768 -2.634 1.00 0.00 H new ATOM 961 N CYS A 419 5.261 -25.254 -5.755 1.00 0.00 N ATOM 962 CA CYS A 419 4.999 -26.175 -6.843 1.00 0.00 C ATOM 963 C CYS A 419 5.356 -27.618 -6.463 1.00 0.00 C ATOM 964 O CYS A 419 5.036 -28.561 -7.192 1.00 0.00 O ATOM 965 CB CYS A 419 5.769 -25.712 -8.103 1.00 0.00 C ATOM 966 SG CYS A 419 5.247 -26.493 -9.680 1.00 0.00 S ATOM 0 H CYS A 419 6.227 -24.931 -5.698 1.00 0.00 H new ATOM 0 HA CYS A 419 3.931 -26.168 -7.059 1.00 0.00 H new ATOM 0 HB2 CYS A 419 5.658 -24.632 -8.199 1.00 0.00 H new ATOM 0 HB3 CYS A 419 6.830 -25.912 -7.953 1.00 0.00 H new ATOM 0 HG CYS A 419 5.964 -26.021 -10.656 1.00 0.00 H new ATOM 971 N ARG A 420 5.980 -27.782 -5.301 1.00 0.00 N ATOM 972 CA ARG A 420 6.410 -29.089 -4.795 1.00 0.00 C ATOM 973 C ARG A 420 7.446 -29.770 -5.682 1.00 0.00 C ATOM 974 O ARG A 420 7.537 -30.984 -5.752 1.00 0.00 O ATOM 975 CB ARG A 420 5.205 -29.960 -4.450 1.00 0.00 C ATOM 976 CG ARG A 420 4.537 -29.492 -3.168 1.00 0.00 C ATOM 977 CD ARG A 420 3.169 -30.085 -2.976 1.00 0.00 C ATOM 978 NE ARG A 420 2.190 -29.504 -3.908 1.00 0.00 N ATOM 979 CZ ARG A 420 0.870 -29.453 -3.707 1.00 0.00 C ATOM 980 NH1 ARG A 420 0.319 -30.106 -2.687 1.00 0.00 N ATOM 981 NH2 ARG A 420 0.103 -28.776 -4.551 1.00 0.00 N ATOM 0 H ARG A 420 6.205 -27.008 -4.676 1.00 0.00 H new ATOM 0 HA ARG A 420 6.947 -28.921 -3.861 1.00 0.00 H new ATOM 0 HB2 ARG A 420 4.486 -29.932 -5.269 1.00 0.00 H new ATOM 0 HB3 ARG A 420 5.522 -30.997 -4.340 1.00 0.00 H new ATOM 0 HG2 ARG A 420 5.166 -29.757 -2.318 1.00 0.00 H new ATOM 0 HG3 ARG A 420 4.459 -28.405 -3.180 1.00 0.00 H new ATOM 0 HD2 ARG A 420 3.216 -31.164 -3.123 1.00 0.00 H new ATOM 0 HD3 ARG A 420 2.840 -29.917 -1.951 1.00 0.00 H new ATOM 0 HE ARG A 420 2.548 -29.108 -4.777 1.00 0.00 H new ATOM 0 HH11 ARG A 420 0.905 -30.649 -2.053 1.00 0.00 H new ATOM 0 HH12 ARG A 420 -0.689 -30.063 -2.539 1.00 0.00 H new ATOM 0 HH21 ARG A 420 0.521 -28.298 -5.349 1.00 0.00 H new ATOM 0 HH22 ARG A 420 -0.905 -28.734 -4.402 1.00 0.00 H new ATOM 995 N CYS A 421 8.261 -28.948 -6.292 1.00 0.00 N ATOM 996 CA CYS A 421 9.385 -29.369 -7.088 1.00 0.00 C ATOM 997 C CYS A 421 10.606 -29.568 -6.170 1.00 0.00 C ATOM 998 O CYS A 421 10.557 -29.162 -5.012 1.00 0.00 O ATOM 999 CB CYS A 421 9.644 -28.248 -8.050 1.00 0.00 C ATOM 1000 SG CYS A 421 9.582 -26.620 -7.197 1.00 0.00 S ATOM 0 H CYS A 421 8.157 -27.934 -6.247 1.00 0.00 H new ATOM 0 HA CYS A 421 9.195 -30.307 -7.610 1.00 0.00 H new ATOM 0 HB2 CYS A 421 10.621 -28.382 -8.515 1.00 0.00 H new ATOM 0 HB3 CYS A 421 8.904 -28.272 -8.850 1.00 0.00 H new ATOM 0 HG CYS A 421 10.739 -26.035 -7.294 1.00 0.00 H new ATOM 1005 N GLU A 422 11.688 -30.101 -6.723 1.00 0.00 N ATOM 1006 CA GLU A 422 12.943 -30.438 -5.992 1.00 0.00 C ATOM 1007 C GLU A 422 13.434 -29.401 -4.963 1.00 0.00 C ATOM 1008 O GLU A 422 13.428 -28.182 -5.210 1.00 0.00 O ATOM 1009 CB GLU A 422 14.091 -30.656 -6.976 1.00 0.00 C ATOM 1010 CG GLU A 422 13.962 -31.859 -7.876 1.00 0.00 C ATOM 1011 CD GLU A 422 15.167 -32.005 -8.766 1.00 0.00 C ATOM 1012 OE1 GLU A 422 15.213 -31.369 -9.837 1.00 0.00 O ATOM 1013 OE2 GLU A 422 16.110 -32.733 -8.385 1.00 0.00 O ATOM 0 H GLU A 422 11.737 -30.324 -7.717 1.00 0.00 H new ATOM 0 HA GLU A 422 12.672 -31.336 -5.437 1.00 0.00 H new ATOM 0 HB2 GLU A 422 14.184 -29.767 -7.600 1.00 0.00 H new ATOM 0 HB3 GLU A 422 15.018 -30.747 -6.410 1.00 0.00 H new ATOM 0 HG2 GLU A 422 13.842 -32.758 -7.271 1.00 0.00 H new ATOM 0 HG3 GLU A 422 13.064 -31.765 -8.487 1.00 0.00 H new ATOM 1020 N ILE A 423 13.848 -29.924 -3.819 1.00 0.00 N ATOM 1021 CA ILE A 423 14.587 -29.195 -2.807 1.00 0.00 C ATOM 1022 C ILE A 423 15.851 -30.002 -2.540 1.00 0.00 C ATOM 1023 O ILE A 423 15.780 -31.093 -1.961 1.00 0.00 O ATOM 1024 CB ILE A 423 13.830 -29.033 -1.446 1.00 0.00 C ATOM 1025 CG1 ILE A 423 12.520 -28.255 -1.601 1.00 0.00 C ATOM 1026 CG2 ILE A 423 14.733 -28.345 -0.409 1.00 0.00 C ATOM 1027 CD1 ILE A 423 11.777 -28.056 -0.286 1.00 0.00 C ATOM 0 H ILE A 423 13.672 -30.896 -3.564 1.00 0.00 H new ATOM 0 HA ILE A 423 14.764 -28.187 -3.183 1.00 0.00 H new ATOM 0 HB ILE A 423 13.577 -30.034 -1.098 1.00 0.00 H new ATOM 0 HG12 ILE A 423 12.734 -27.281 -2.040 1.00 0.00 H new ATOM 0 HG13 ILE A 423 11.872 -28.784 -2.300 1.00 0.00 H new ATOM 0 HG21 ILE A 423 14.192 -28.240 0.532 1.00 0.00 H new ATOM 0 HG22 ILE A 423 15.627 -28.948 -0.248 1.00 0.00 H new ATOM 0 HG23 ILE A 423 15.021 -27.359 -0.774 1.00 0.00 H new ATOM 0 HD11 ILE A 423 10.859 -27.498 -0.468 1.00 0.00 H new ATOM 0 HD12 ILE A 423 11.532 -29.027 0.144 1.00 0.00 H new ATOM 0 HD13 ILE A 423 12.408 -27.500 0.408 1.00 0.00 H new ATOM 1039 N LYS A 424 16.973 -29.523 -2.999 1.00 0.00 N ATOM 1040 CA LYS A 424 18.225 -30.224 -2.791 1.00 0.00 C ATOM 1041 C LYS A 424 19.123 -29.398 -1.886 1.00 0.00 C ATOM 1042 O LYS A 424 19.625 -29.880 -0.874 1.00 0.00 O ATOM 1043 CB LYS A 424 18.904 -30.498 -4.145 1.00 0.00 C ATOM 1044 CG LYS A 424 20.208 -31.300 -4.086 1.00 0.00 C ATOM 1045 CD LYS A 424 20.021 -32.713 -3.519 1.00 0.00 C ATOM 1046 CE LYS A 424 19.080 -33.582 -4.362 1.00 0.00 C ATOM 1047 NZ LYS A 424 19.562 -33.779 -5.748 1.00 0.00 N ATOM 0 H LYS A 424 17.054 -28.650 -3.521 1.00 0.00 H new ATOM 0 HA LYS A 424 18.035 -31.183 -2.309 1.00 0.00 H new ATOM 0 HB2 LYS A 424 18.199 -31.032 -4.782 1.00 0.00 H new ATOM 0 HB3 LYS A 424 19.109 -29.542 -4.628 1.00 0.00 H new ATOM 0 HG2 LYS A 424 20.630 -31.370 -5.089 1.00 0.00 H new ATOM 0 HG3 LYS A 424 20.931 -30.762 -3.473 1.00 0.00 H new ATOM 0 HD2 LYS A 424 20.993 -33.202 -3.451 1.00 0.00 H new ATOM 0 HD3 LYS A 424 19.628 -32.642 -2.505 1.00 0.00 H new ATOM 0 HE2 LYS A 424 18.964 -34.554 -3.882 1.00 0.00 H new ATOM 0 HE3 LYS A 424 18.093 -33.120 -4.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 424 18.932 -34.441 -6.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 424 19.567 -32.866 -6.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 424 20.526 -34.168 -5.728 1.00 0.00 H new ATOM 1061 N GLY A 425 19.286 -28.152 -2.238 1.00 0.00 N ATOM 1062 CA GLY A 425 20.111 -27.266 -1.472 1.00 0.00 C ATOM 1063 C GLY A 425 19.387 -25.979 -1.196 1.00 0.00 C ATOM 1064 O GLY A 425 18.304 -25.754 -1.732 1.00 0.00 O ATOM 0 H GLY A 425 18.853 -27.727 -3.058 1.00 0.00 H new ATOM 0 HA2 GLY A 425 20.390 -27.742 -0.532 1.00 0.00 H new ATOM 0 HA3 GLY A 425 21.035 -27.061 -2.013 1.00 0.00 H new ATOM 1068 N THR A 426 19.961 -25.148 -0.381 1.00 0.00 N ATOM 1069 CA THR A 426 19.376 -23.884 0.001 1.00 0.00 C ATOM 1070 C THR A 426 20.465 -22.834 0.208 1.00 0.00 C ATOM 1071 O THR A 426 21.449 -23.088 0.904 1.00 0.00 O ATOM 1072 CB THR A 426 18.533 -24.041 1.299 1.00 0.00 C ATOM 1073 OG1 THR A 426 19.192 -24.950 2.221 1.00 0.00 O ATOM 1074 CG2 THR A 426 17.124 -24.537 0.997 1.00 0.00 C ATOM 0 H THR A 426 20.868 -25.326 0.050 1.00 0.00 H new ATOM 0 HA THR A 426 18.718 -23.555 -0.804 1.00 0.00 H new ATOM 0 HB THR A 426 18.451 -23.057 1.760 1.00 0.00 H new ATOM 0 HG1 THR A 426 18.653 -25.039 3.034 1.00 0.00 H new ATOM 0 HG21 THR A 426 16.565 -24.634 1.928 1.00 0.00 H new ATOM 0 HG22 THR A 426 16.620 -23.825 0.344 1.00 0.00 H new ATOM 0 HG23 THR A 426 17.178 -25.507 0.503 1.00 0.00 H new ATOM 1082 N GLU A 427 20.314 -21.691 -0.409 1.00 0.00 N ATOM 1083 CA GLU A 427 21.265 -20.607 -0.248 1.00 0.00 C ATOM 1084 C GLU A 427 20.551 -19.336 0.152 1.00 0.00 C ATOM 1085 O GLU A 427 19.417 -19.121 -0.254 1.00 0.00 O ATOM 1086 CB GLU A 427 22.073 -20.358 -1.523 1.00 0.00 C ATOM 1087 CG GLU A 427 23.065 -21.445 -1.857 1.00 0.00 C ATOM 1088 CD GLU A 427 23.947 -21.060 -3.005 1.00 0.00 C ATOM 1089 OE1 GLU A 427 24.892 -20.269 -2.802 1.00 0.00 O ATOM 1090 OE2 GLU A 427 23.727 -21.541 -4.132 1.00 0.00 O ATOM 0 H GLU A 427 19.536 -21.480 -1.034 1.00 0.00 H new ATOM 0 HA GLU A 427 21.959 -20.904 0.539 1.00 0.00 H new ATOM 0 HB2 GLU A 427 21.383 -20.244 -2.359 1.00 0.00 H new ATOM 0 HB3 GLU A 427 22.608 -19.414 -1.420 1.00 0.00 H new ATOM 0 HG2 GLU A 427 23.679 -21.658 -0.982 1.00 0.00 H new ATOM 0 HG3 GLU A 427 22.530 -22.363 -2.102 1.00 0.00 H new ATOM 1097 N PRO A 428 21.179 -18.500 0.984 1.00 0.00 N ATOM 1098 CA PRO A 428 20.609 -17.216 1.378 1.00 0.00 C ATOM 1099 C PRO A 428 20.533 -16.229 0.208 1.00 0.00 C ATOM 1100 O PRO A 428 21.345 -16.275 -0.730 1.00 0.00 O ATOM 1101 CB PRO A 428 21.589 -16.688 2.432 1.00 0.00 C ATOM 1102 CG PRO A 428 22.865 -17.402 2.170 1.00 0.00 C ATOM 1103 CD PRO A 428 22.484 -18.748 1.634 1.00 0.00 C ATOM 0 HA PRO A 428 19.587 -17.329 1.739 1.00 0.00 H new ATOM 0 HB2 PRO A 428 21.717 -15.609 2.345 1.00 0.00 H new ATOM 0 HB3 PRO A 428 21.227 -16.886 3.441 1.00 0.00 H new ATOM 0 HG2 PRO A 428 23.477 -16.856 1.453 1.00 0.00 H new ATOM 0 HG3 PRO A 428 23.453 -17.498 3.083 1.00 0.00 H new ATOM 0 HD2 PRO A 428 23.222 -19.122 0.924 1.00 0.00 H new ATOM 0 HD3 PRO A 428 22.403 -19.489 2.429 1.00 0.00 H new