USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=20 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 -180:sc= -1.55! USER MOD Set 1.2: A 398 HIS : no HE2:sc= -2.25! C(o=-8.7!,f=-19!) USER MOD Set 1.3: A 416 CYS SG : rot 112:sc= 0.549! USER MOD Set 1.4: A 419 CYS SG : rot 119:sc= -5.78! USER MOD Set 1.5: A 421 CYS SG : rot 103:sc= 0.385! USER MOD Set 2.1: A 387 ASN : amide:sc= 0.19 K(o=0.19,f=-3.9!) USER MOD Set 2.2: A 403 SER OG : rot -170:sc= 0 USER MOD Set 3.1: A 381 CYS SG : rot -134:sc= -1.85! USER MOD Set 3.2: A 384 CYS SG : rot -128:sc= -5.95! USER MOD Set 3.3: A 401 CYS SG : rot -69:sc= -5.64! USER MOD Set 3.4: A 404 CYS SG : rot 104:sc= -4.91! USER MOD Single : A 382 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 389 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.045) USER MOD Single : A 392 LYS NZ :NH3+ -172:sc= 1.09 (180deg=1.06) USER MOD Single : A 400 MET CE :methyl -114:sc= -1.48 (180deg=-2.95!) USER MOD Single : A 402 THR OG1 : rot 131:sc= 0.332 USER MOD Single : A 406 THR OG1 : rot 74:sc= 0.358 USER MOD Single : A 407 SER OG : rot 180:sc= 0 USER MOD Single : A 409 GLN : amide:sc= -1.13 K(o=-1.1,f=-2.7!) USER MOD Single : A 411 SER OG : rot -42:sc= 0.261 USER MOD Single : A 414 GLN :FLIP amide:sc= -0.0618 F(o=-0.8,f=-0.062) USER MOD Single : A 424 LYS NZ :NH3+ 150:sc= 1.31 (180deg=0.98) USER MOD Single : A 426 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 394 N LEU A 380 9.283 -9.456 -1.238 1.00 0.00 N ATOM 395 CA LEU A 380 8.428 -10.191 -0.319 1.00 0.00 C ATOM 396 C LEU A 380 8.151 -11.630 -0.725 1.00 0.00 C ATOM 397 O LEU A 380 8.143 -11.985 -1.901 1.00 0.00 O ATOM 398 CB LEU A 380 7.123 -9.448 -0.031 1.00 0.00 C ATOM 399 CG LEU A 380 7.262 -8.093 0.674 1.00 0.00 C ATOM 400 CD1 LEU A 380 5.903 -7.459 0.856 1.00 0.00 C ATOM 401 CD2 LEU A 380 7.946 -8.247 2.024 1.00 0.00 C ATOM 0 HA LEU A 380 9.008 -10.249 0.602 1.00 0.00 H new ATOM 0 HB2 LEU A 380 6.601 -9.292 -0.975 1.00 0.00 H new ATOM 0 HB3 LEU A 380 6.490 -10.090 0.581 1.00 0.00 H new ATOM 0 HG LEU A 380 7.879 -7.448 0.048 1.00 0.00 H new ATOM 0 HD11 LEU A 380 6.014 -6.498 1.358 1.00 0.00 H new ATOM 0 HD12 LEU A 380 5.438 -7.308 -0.118 1.00 0.00 H new ATOM 0 HD13 LEU A 380 5.274 -8.113 1.460 1.00 0.00 H new ATOM 0 HD21 LEU A 380 8.032 -7.271 2.502 1.00 0.00 H new ATOM 0 HD22 LEU A 380 7.357 -8.911 2.657 1.00 0.00 H new ATOM 0 HD23 LEU A 380 8.941 -8.670 1.882 1.00 0.00 H new ATOM 413 N CYS A 381 7.964 -12.440 0.289 1.00 0.00 N ATOM 414 CA CYS A 381 7.602 -13.824 0.177 1.00 0.00 C ATOM 415 C CYS A 381 6.154 -13.904 -0.283 1.00 0.00 C ATOM 416 O CYS A 381 5.276 -13.328 0.350 1.00 0.00 O ATOM 417 CB CYS A 381 7.737 -14.459 1.576 1.00 0.00 C ATOM 418 SG CYS A 381 7.220 -16.238 1.759 1.00 0.00 S ATOM 0 H CYS A 381 8.066 -12.134 1.257 1.00 0.00 H new ATOM 0 HA CYS A 381 8.241 -14.346 -0.536 1.00 0.00 H new ATOM 0 HB2 CYS A 381 8.779 -14.377 1.885 1.00 0.00 H new ATOM 0 HB3 CYS A 381 7.150 -13.863 2.275 1.00 0.00 H new ATOM 0 HG CYS A 381 6.483 -16.369 2.822 1.00 0.00 H new ATOM 423 N LYS A 382 5.902 -14.637 -1.349 1.00 0.00 N ATOM 424 CA LYS A 382 4.551 -14.758 -1.891 1.00 0.00 C ATOM 425 C LYS A 382 3.657 -15.588 -0.948 1.00 0.00 C ATOM 426 O LYS A 382 2.433 -15.440 -0.950 1.00 0.00 O ATOM 427 CB LYS A 382 4.598 -15.415 -3.286 1.00 0.00 C ATOM 428 CG LYS A 382 3.254 -15.506 -4.012 1.00 0.00 C ATOM 429 CD LYS A 382 2.677 -14.132 -4.364 1.00 0.00 C ATOM 430 CE LYS A 382 1.352 -14.288 -5.095 1.00 0.00 C ATOM 431 NZ LYS A 382 0.758 -13.001 -5.516 1.00 0.00 N ATOM 0 H LYS A 382 6.611 -15.161 -1.862 1.00 0.00 H new ATOM 0 HA LYS A 382 4.125 -13.759 -1.980 1.00 0.00 H new ATOM 0 HB2 LYS A 382 5.292 -14.853 -3.911 1.00 0.00 H new ATOM 0 HB3 LYS A 382 5.005 -16.421 -3.182 1.00 0.00 H new ATOM 0 HG2 LYS A 382 3.378 -16.088 -4.925 1.00 0.00 H new ATOM 0 HG3 LYS A 382 2.543 -16.044 -3.385 1.00 0.00 H new ATOM 0 HD2 LYS A 382 2.532 -13.547 -3.456 1.00 0.00 H new ATOM 0 HD3 LYS A 382 3.382 -13.583 -4.988 1.00 0.00 H new ATOM 0 HE2 LYS A 382 1.502 -14.915 -5.974 1.00 0.00 H new ATOM 0 HE3 LYS A 382 0.648 -14.810 -4.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 382 -0.141 -13.178 -6.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 382 0.585 -12.408 -4.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 382 1.412 -12.510 -6.158 1.00 0.00 H new ATOM 445 N ILE A 383 4.280 -16.424 -0.128 1.00 0.00 N ATOM 446 CA ILE A 383 3.547 -17.334 0.750 1.00 0.00 C ATOM 447 C ILE A 383 2.919 -16.578 1.911 1.00 0.00 C ATOM 448 O ILE A 383 1.731 -16.701 2.176 1.00 0.00 O ATOM 449 CB ILE A 383 4.470 -18.434 1.345 1.00 0.00 C ATOM 450 CG1 ILE A 383 5.302 -19.086 0.245 1.00 0.00 C ATOM 451 CG2 ILE A 383 3.628 -19.499 2.060 1.00 0.00 C ATOM 452 CD1 ILE A 383 6.296 -20.111 0.740 1.00 0.00 C ATOM 0 H ILE A 383 5.295 -16.493 -0.051 1.00 0.00 H new ATOM 0 HA ILE A 383 2.777 -17.799 0.135 1.00 0.00 H new ATOM 0 HB ILE A 383 5.143 -17.968 2.064 1.00 0.00 H new ATOM 0 HG12 ILE A 383 4.630 -19.564 -0.468 1.00 0.00 H new ATOM 0 HG13 ILE A 383 5.840 -18.308 -0.297 1.00 0.00 H new ATOM 0 HG21 ILE A 383 4.284 -20.265 2.473 1.00 0.00 H new ATOM 0 HG22 ILE A 383 3.061 -19.034 2.866 1.00 0.00 H new ATOM 0 HG23 ILE A 383 2.940 -19.956 1.349 1.00 0.00 H new ATOM 0 HD11 ILE A 383 6.844 -20.524 -0.106 1.00 0.00 H new ATOM 0 HD12 ILE A 383 6.995 -19.637 1.429 1.00 0.00 H new ATOM 0 HD13 ILE A 383 5.766 -20.912 1.255 1.00 0.00 H new ATOM 464 N CYS A 384 3.711 -15.776 2.571 1.00 0.00 N ATOM 465 CA CYS A 384 3.255 -15.110 3.756 1.00 0.00 C ATOM 466 C CYS A 384 2.873 -13.666 3.494 1.00 0.00 C ATOM 467 O CYS A 384 1.996 -13.126 4.171 1.00 0.00 O ATOM 468 CB CYS A 384 4.321 -15.245 4.856 1.00 0.00 C ATOM 469 SG CYS A 384 6.063 -15.049 4.261 1.00 0.00 S ATOM 0 H CYS A 384 4.674 -15.570 2.306 1.00 0.00 H new ATOM 0 HA CYS A 384 2.339 -15.592 4.098 1.00 0.00 H new ATOM 0 HB2 CYS A 384 4.127 -14.499 5.627 1.00 0.00 H new ATOM 0 HB3 CYS A 384 4.218 -16.223 5.326 1.00 0.00 H new ATOM 0 HG CYS A 384 6.773 -16.064 4.655 1.00 0.00 H new ATOM 474 N ALA A 385 3.528 -13.056 2.486 1.00 0.00 N ATOM 475 CA ALA A 385 3.353 -11.639 2.124 1.00 0.00 C ATOM 476 C ALA A 385 3.732 -10.750 3.301 1.00 0.00 C ATOM 477 O ALA A 385 3.283 -9.614 3.429 1.00 0.00 O ATOM 478 CB ALA A 385 1.930 -11.358 1.636 1.00 0.00 C ATOM 0 H ALA A 385 4.202 -13.542 1.894 1.00 0.00 H new ATOM 0 HA ALA A 385 4.020 -11.408 1.294 1.00 0.00 H new ATOM 0 HB1 ALA A 385 1.836 -10.303 1.377 1.00 0.00 H new ATOM 0 HB2 ALA A 385 1.720 -11.967 0.757 1.00 0.00 H new ATOM 0 HB3 ALA A 385 1.220 -11.603 2.426 1.00 0.00 H new ATOM 484 N GLU A 386 4.607 -11.277 4.124 1.00 0.00 N ATOM 485 CA GLU A 386 5.016 -10.629 5.331 1.00 0.00 C ATOM 486 C GLU A 386 6.532 -10.529 5.345 1.00 0.00 C ATOM 487 O GLU A 386 7.110 -9.448 5.497 1.00 0.00 O ATOM 488 CB GLU A 386 4.543 -11.476 6.521 1.00 0.00 C ATOM 489 CG GLU A 386 4.700 -10.816 7.871 1.00 0.00 C ATOM 490 CD GLU A 386 3.834 -9.596 7.997 1.00 0.00 C ATOM 491 OE1 GLU A 386 2.631 -9.744 8.258 1.00 0.00 O ATOM 492 OE2 GLU A 386 4.335 -8.470 7.840 1.00 0.00 O ATOM 0 H GLU A 386 5.056 -12.179 3.965 1.00 0.00 H new ATOM 0 HA GLU A 386 4.586 -9.629 5.395 1.00 0.00 H new ATOM 0 HB2 GLU A 386 3.492 -11.727 6.375 1.00 0.00 H new ATOM 0 HB3 GLU A 386 5.098 -12.414 6.524 1.00 0.00 H new ATOM 0 HG2 GLU A 386 4.443 -11.527 8.656 1.00 0.00 H new ATOM 0 HG3 GLU A 386 5.743 -10.539 8.021 1.00 0.00 H new ATOM 499 N ASN A 387 7.172 -11.655 5.171 1.00 0.00 N ATOM 500 CA ASN A 387 8.610 -11.726 5.217 1.00 0.00 C ATOM 501 C ASN A 387 9.158 -11.497 3.832 1.00 0.00 C ATOM 502 O ASN A 387 8.413 -11.579 2.847 1.00 0.00 O ATOM 503 CB ASN A 387 9.011 -13.112 5.656 1.00 0.00 C ATOM 504 CG ASN A 387 10.283 -13.155 6.472 1.00 0.00 C ATOM 505 OD1 ASN A 387 11.189 -12.323 6.323 1.00 0.00 O ATOM 506 ND2 ASN A 387 10.343 -14.108 7.344 1.00 0.00 N ATOM 0 H ASN A 387 6.713 -12.548 4.994 1.00 0.00 H new ATOM 0 HA ASN A 387 8.996 -10.975 5.907 1.00 0.00 H new ATOM 0 HB2 ASN A 387 8.201 -13.545 6.242 1.00 0.00 H new ATOM 0 HB3 ASN A 387 9.136 -13.739 4.774 1.00 0.00 H new ATOM 0 HD21 ASN A 387 11.162 -14.198 7.946 1.00 0.00 H new ATOM 0 HD22 ASN A 387 9.572 -14.770 7.430 1.00 0.00 H new ATOM 513 N ASP A 388 10.428 -11.233 3.745 1.00 0.00 N ATOM 514 CA ASP A 388 11.092 -11.076 2.469 1.00 0.00 C ATOM 515 C ASP A 388 11.620 -12.415 2.084 1.00 0.00 C ATOM 516 O ASP A 388 11.985 -13.202 2.953 1.00 0.00 O ATOM 517 CB ASP A 388 12.249 -10.058 2.528 1.00 0.00 C ATOM 518 CG ASP A 388 11.805 -8.684 2.929 1.00 0.00 C ATOM 519 OD1 ASP A 388 11.532 -8.459 4.127 1.00 0.00 O ATOM 520 OD2 ASP A 388 11.736 -7.792 2.074 1.00 0.00 O ATOM 0 H ASP A 388 11.040 -11.119 4.553 1.00 0.00 H new ATOM 0 HA ASP A 388 10.379 -10.693 1.739 1.00 0.00 H new ATOM 0 HB2 ASP A 388 13.000 -10.411 3.235 1.00 0.00 H new ATOM 0 HB3 ASP A 388 12.730 -10.007 1.551 1.00 0.00 H new ATOM 525 N LYS A 389 11.641 -12.702 0.821 1.00 0.00 N ATOM 526 CA LYS A 389 12.097 -13.970 0.371 1.00 0.00 C ATOM 527 C LYS A 389 13.605 -14.054 0.374 1.00 0.00 C ATOM 528 O LYS A 389 14.289 -13.532 -0.512 1.00 0.00 O ATOM 529 CB LYS A 389 11.401 -14.440 -0.923 1.00 0.00 C ATOM 530 CG LYS A 389 11.390 -13.524 -2.124 1.00 0.00 C ATOM 531 CD LYS A 389 10.436 -14.116 -3.157 1.00 0.00 C ATOM 532 CE LYS A 389 10.216 -13.235 -4.370 1.00 0.00 C ATOM 533 NZ LYS A 389 11.455 -12.979 -5.126 1.00 0.00 N ATOM 0 H LYS A 389 11.344 -12.066 0.081 1.00 0.00 H new ATOM 0 HA LYS A 389 11.780 -14.716 1.100 1.00 0.00 H new ATOM 0 HB2 LYS A 389 11.870 -15.376 -1.227 1.00 0.00 H new ATOM 0 HB3 LYS A 389 10.365 -14.669 -0.674 1.00 0.00 H new ATOM 0 HG2 LYS A 389 11.068 -12.523 -1.837 1.00 0.00 H new ATOM 0 HG3 LYS A 389 12.393 -13.429 -2.541 1.00 0.00 H new ATOM 0 HD2 LYS A 389 10.826 -15.079 -3.486 1.00 0.00 H new ATOM 0 HD3 LYS A 389 9.474 -14.307 -2.681 1.00 0.00 H new ATOM 0 HE2 LYS A 389 9.486 -13.707 -5.028 1.00 0.00 H new ATOM 0 HE3 LYS A 389 9.789 -12.285 -4.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 389 11.216 -12.661 -6.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 389 12.009 -12.242 -4.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 389 12.015 -13.853 -5.180 1.00 0.00 H new ATOM 547 N ASP A 390 14.105 -14.708 1.408 1.00 0.00 N ATOM 548 CA ASP A 390 15.510 -14.734 1.717 1.00 0.00 C ATOM 549 C ASP A 390 16.133 -16.103 1.488 1.00 0.00 C ATOM 550 O ASP A 390 17.300 -16.306 1.825 1.00 0.00 O ATOM 551 CB ASP A 390 15.734 -14.313 3.185 1.00 0.00 C ATOM 552 CG ASP A 390 15.285 -15.364 4.195 1.00 0.00 C ATOM 553 OD1 ASP A 390 14.097 -15.748 4.210 1.00 0.00 O ATOM 554 OD2 ASP A 390 16.115 -15.818 5.010 1.00 0.00 O ATOM 0 H ASP A 390 13.532 -15.241 2.061 1.00 0.00 H new ATOM 0 HA ASP A 390 15.997 -14.031 1.041 1.00 0.00 H new ATOM 0 HB2 ASP A 390 16.793 -14.104 3.337 1.00 0.00 H new ATOM 0 HB3 ASP A 390 15.195 -13.385 3.375 1.00 0.00 H new ATOM 559 N VAL A 391 15.404 -17.035 0.927 1.00 0.00 N ATOM 560 CA VAL A 391 15.978 -18.335 0.645 1.00 0.00 C ATOM 561 C VAL A 391 15.656 -18.793 -0.781 1.00 0.00 C ATOM 562 O VAL A 391 14.505 -18.705 -1.252 1.00 0.00 O ATOM 563 CB VAL A 391 15.581 -19.424 1.693 1.00 0.00 C ATOM 564 CG1 VAL A 391 14.112 -19.782 1.630 1.00 0.00 C ATOM 565 CG2 VAL A 391 16.451 -20.658 1.557 1.00 0.00 C ATOM 0 H VAL A 391 14.426 -16.925 0.658 1.00 0.00 H new ATOM 0 HA VAL A 391 17.058 -18.211 0.727 1.00 0.00 H new ATOM 0 HB VAL A 391 15.756 -18.990 2.677 1.00 0.00 H new ATOM 0 HG11 VAL A 391 13.890 -20.542 2.379 1.00 0.00 H new ATOM 0 HG12 VAL A 391 13.512 -18.893 1.827 1.00 0.00 H new ATOM 0 HG13 VAL A 391 13.874 -20.168 0.639 1.00 0.00 H new ATOM 0 HG21 VAL A 391 16.151 -21.398 2.299 1.00 0.00 H new ATOM 0 HG22 VAL A 391 16.333 -21.078 0.558 1.00 0.00 H new ATOM 0 HG23 VAL A 391 17.495 -20.387 1.716 1.00 0.00 H new ATOM 575 N LYS A 392 16.681 -19.196 -1.473 1.00 0.00 N ATOM 576 CA LYS A 392 16.585 -19.678 -2.812 1.00 0.00 C ATOM 577 C LYS A 392 16.818 -21.173 -2.785 1.00 0.00 C ATOM 578 O LYS A 392 17.881 -21.641 -2.356 1.00 0.00 O ATOM 579 CB LYS A 392 17.621 -18.942 -3.682 1.00 0.00 C ATOM 580 CG LYS A 392 17.594 -19.249 -5.171 1.00 0.00 C ATOM 581 CD LYS A 392 18.451 -18.233 -5.926 1.00 0.00 C ATOM 582 CE LYS A 392 18.448 -18.469 -7.429 1.00 0.00 C ATOM 583 NZ LYS A 392 19.195 -19.677 -7.809 1.00 0.00 N ATOM 0 H LYS A 392 17.633 -19.197 -1.107 1.00 0.00 H new ATOM 0 HA LYS A 392 15.602 -19.489 -3.243 1.00 0.00 H new ATOM 0 HB2 LYS A 392 17.476 -17.870 -3.552 1.00 0.00 H new ATOM 0 HB3 LYS A 392 18.615 -19.178 -3.303 1.00 0.00 H new ATOM 0 HG2 LYS A 392 17.967 -20.257 -5.350 1.00 0.00 H new ATOM 0 HG3 LYS A 392 16.569 -19.218 -5.539 1.00 0.00 H new ATOM 0 HD2 LYS A 392 18.084 -17.228 -5.719 1.00 0.00 H new ATOM 0 HD3 LYS A 392 19.475 -18.281 -5.556 1.00 0.00 H new ATOM 0 HE2 LYS A 392 17.419 -18.557 -7.778 1.00 0.00 H new ATOM 0 HE3 LYS A 392 18.882 -17.604 -7.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 392 19.280 -19.721 -8.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 392 20.144 -19.646 -7.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 392 18.690 -20.519 -7.466 1.00 0.00 H new ATOM 597 N ILE A 393 15.811 -21.905 -3.174 1.00 0.00 N ATOM 598 CA ILE A 393 15.849 -23.351 -3.180 1.00 0.00 C ATOM 599 C ILE A 393 16.563 -23.821 -4.429 1.00 0.00 C ATOM 600 O ILE A 393 16.126 -23.528 -5.519 1.00 0.00 O ATOM 601 CB ILE A 393 14.408 -23.989 -3.160 1.00 0.00 C ATOM 602 CG1 ILE A 393 13.636 -23.691 -1.864 1.00 0.00 C ATOM 603 CG2 ILE A 393 14.460 -25.488 -3.385 1.00 0.00 C ATOM 604 CD1 ILE A 393 13.108 -22.287 -1.732 1.00 0.00 C ATOM 0 H ILE A 393 14.927 -21.514 -3.501 1.00 0.00 H new ATOM 0 HA ILE A 393 16.372 -23.668 -2.278 1.00 0.00 H new ATOM 0 HB ILE A 393 13.869 -23.519 -3.983 1.00 0.00 H new ATOM 0 HG12 ILE A 393 12.798 -24.384 -1.794 1.00 0.00 H new ATOM 0 HG13 ILE A 393 14.290 -23.896 -1.017 1.00 0.00 H new ATOM 0 HG21 ILE A 393 13.449 -25.894 -3.365 1.00 0.00 H new ATOM 0 HG22 ILE A 393 14.915 -25.695 -4.354 1.00 0.00 H new ATOM 0 HG23 ILE A 393 15.054 -25.954 -2.598 1.00 0.00 H new ATOM 0 HD11 ILE A 393 12.581 -22.184 -0.784 1.00 0.00 H new ATOM 0 HD12 ILE A 393 13.938 -21.582 -1.764 1.00 0.00 H new ATOM 0 HD13 ILE A 393 12.422 -22.078 -2.553 1.00 0.00 H new ATOM 616 N GLU A 394 17.628 -24.546 -4.258 1.00 0.00 N ATOM 617 CA GLU A 394 18.417 -25.048 -5.358 1.00 0.00 C ATOM 618 C GLU A 394 18.252 -26.561 -5.493 1.00 0.00 C ATOM 619 O GLU A 394 17.909 -27.247 -4.514 1.00 0.00 O ATOM 620 CB GLU A 394 19.884 -24.685 -5.156 1.00 0.00 C ATOM 621 CG GLU A 394 20.147 -23.199 -5.232 1.00 0.00 C ATOM 622 CD GLU A 394 19.747 -22.619 -6.565 1.00 0.00 C ATOM 623 OE1 GLU A 394 20.489 -22.792 -7.553 1.00 0.00 O ATOM 624 OE2 GLU A 394 18.714 -21.958 -6.655 1.00 0.00 O ATOM 0 H GLU A 394 17.983 -24.813 -3.340 1.00 0.00 H new ATOM 0 HA GLU A 394 18.065 -24.585 -6.280 1.00 0.00 H new ATOM 0 HB2 GLU A 394 20.213 -25.056 -4.185 1.00 0.00 H new ATOM 0 HB3 GLU A 394 20.484 -25.192 -5.911 1.00 0.00 H new ATOM 0 HG2 GLU A 394 19.598 -22.693 -4.438 1.00 0.00 H new ATOM 0 HG3 GLU A 394 21.206 -23.009 -5.058 1.00 0.00 H new ATOM 631 N PRO A 395 18.433 -27.118 -6.720 1.00 0.00 N ATOM 632 CA PRO A 395 18.750 -26.341 -7.951 1.00 0.00 C ATOM 633 C PRO A 395 17.479 -25.813 -8.624 1.00 0.00 C ATOM 634 O PRO A 395 17.502 -25.312 -9.749 1.00 0.00 O ATOM 635 CB PRO A 395 19.416 -27.396 -8.833 1.00 0.00 C ATOM 636 CG PRO A 395 18.717 -28.665 -8.474 1.00 0.00 C ATOM 637 CD PRO A 395 18.381 -28.568 -7.005 1.00 0.00 C ATOM 0 HA PRO A 395 19.365 -25.462 -7.758 1.00 0.00 H new ATOM 0 HB2 PRO A 395 19.299 -27.162 -9.891 1.00 0.00 H new ATOM 0 HB3 PRO A 395 20.486 -27.461 -8.637 1.00 0.00 H new ATOM 0 HG2 PRO A 395 17.814 -28.793 -9.071 1.00 0.00 H new ATOM 0 HG3 PRO A 395 19.354 -29.528 -8.670 1.00 0.00 H new ATOM 0 HD2 PRO A 395 17.395 -28.981 -6.793 1.00 0.00 H new ATOM 0 HD3 PRO A 395 19.096 -29.120 -6.395 1.00 0.00 H new ATOM 645 N CYS A 396 16.394 -25.959 -7.897 1.00 0.00 N ATOM 646 CA CYS A 396 15.064 -25.558 -8.272 1.00 0.00 C ATOM 647 C CYS A 396 15.020 -24.113 -8.814 1.00 0.00 C ATOM 648 O CYS A 396 14.559 -23.874 -9.930 1.00 0.00 O ATOM 649 CB CYS A 396 14.209 -25.691 -7.015 1.00 0.00 C ATOM 650 SG CYS A 396 12.472 -25.201 -7.156 1.00 0.00 S ATOM 0 H CYS A 396 16.423 -26.388 -6.972 1.00 0.00 H new ATOM 0 HA CYS A 396 14.694 -26.187 -9.081 1.00 0.00 H new ATOM 0 HB2 CYS A 396 14.244 -26.730 -6.689 1.00 0.00 H new ATOM 0 HB3 CYS A 396 14.668 -25.094 -6.227 1.00 0.00 H new ATOM 0 HG CYS A 396 11.879 -25.370 -6.012 1.00 0.00 H new ATOM 655 N GLY A 397 15.524 -23.189 -8.038 1.00 0.00 N ATOM 656 CA GLY A 397 15.514 -21.810 -8.410 1.00 0.00 C ATOM 657 C GLY A 397 14.254 -21.112 -7.938 1.00 0.00 C ATOM 658 O GLY A 397 13.768 -20.192 -8.589 1.00 0.00 O ATOM 0 H GLY A 397 15.952 -23.378 -7.131 1.00 0.00 H new ATOM 0 HA2 GLY A 397 16.386 -21.312 -7.986 1.00 0.00 H new ATOM 0 HA3 GLY A 397 15.593 -21.725 -9.494 1.00 0.00 H new ATOM 662 N HIS A 398 13.711 -21.552 -6.814 1.00 0.00 N ATOM 663 CA HIS A 398 12.504 -20.926 -6.265 1.00 0.00 C ATOM 664 C HIS A 398 12.832 -20.008 -5.122 1.00 0.00 C ATOM 665 O HIS A 398 13.737 -20.285 -4.329 1.00 0.00 O ATOM 666 CB HIS A 398 11.391 -21.942 -5.915 1.00 0.00 C ATOM 667 CG HIS A 398 10.724 -22.506 -7.143 1.00 0.00 C ATOM 668 ND1 HIS A 398 9.680 -23.428 -7.143 1.00 0.00 N ATOM 669 CD2 HIS A 398 10.974 -22.240 -8.447 1.00 0.00 C ATOM 670 CE1 HIS A 398 9.362 -23.671 -8.439 1.00 0.00 C ATOM 671 NE2 HIS A 398 10.116 -22.977 -9.252 1.00 0.00 N ATOM 0 H HIS A 398 14.076 -22.330 -6.265 1.00 0.00 H new ATOM 0 HA HIS A 398 12.085 -20.311 -7.062 1.00 0.00 H new ATOM 0 HB2 HIS A 398 11.817 -22.757 -5.329 1.00 0.00 H new ATOM 0 HB3 HIS A 398 10.643 -21.456 -5.289 1.00 0.00 H new ATOM 0 HD1 HIS A 398 9.238 -23.843 -6.323 1.00 0.00 H new ATOM 0 HD2 HIS A 398 11.729 -21.556 -8.807 1.00 0.00 H new ATOM 0 HE1 HIS A 398 8.586 -24.350 -8.759 1.00 0.00 H new ATOM 679 N LEU A 399 12.108 -18.920 -5.058 1.00 0.00 N ATOM 680 CA LEU A 399 12.388 -17.832 -4.147 1.00 0.00 C ATOM 681 C LEU A 399 11.275 -17.704 -3.098 1.00 0.00 C ATOM 682 O LEU A 399 10.103 -17.542 -3.445 1.00 0.00 O ATOM 683 CB LEU A 399 12.465 -16.557 -4.999 1.00 0.00 C ATOM 684 CG LEU A 399 13.360 -16.657 -6.261 1.00 0.00 C ATOM 685 CD1 LEU A 399 13.209 -15.438 -7.145 1.00 0.00 C ATOM 686 CD2 LEU A 399 14.815 -16.863 -5.890 1.00 0.00 C ATOM 0 H LEU A 399 11.291 -18.759 -5.647 1.00 0.00 H new ATOM 0 HA LEU A 399 13.320 -18.005 -3.609 1.00 0.00 H new ATOM 0 HB2 LEU A 399 11.456 -16.286 -5.310 1.00 0.00 H new ATOM 0 HB3 LEU A 399 12.835 -15.744 -4.374 1.00 0.00 H new ATOM 0 HG LEU A 399 13.024 -17.528 -6.824 1.00 0.00 H new ATOM 0 HD11 LEU A 399 13.850 -15.542 -8.020 1.00 0.00 H new ATOM 0 HD12 LEU A 399 12.171 -15.347 -7.465 1.00 0.00 H new ATOM 0 HD13 LEU A 399 13.497 -14.547 -6.588 1.00 0.00 H new ATOM 0 HD21 LEU A 399 15.416 -16.929 -6.797 1.00 0.00 H new ATOM 0 HD22 LEU A 399 15.159 -16.023 -5.287 1.00 0.00 H new ATOM 0 HD23 LEU A 399 14.918 -17.786 -5.319 1.00 0.00 H new ATOM 698 N MET A 400 11.638 -17.787 -1.825 1.00 0.00 N ATOM 699 CA MET A 400 10.680 -17.666 -0.715 1.00 0.00 C ATOM 700 C MET A 400 11.437 -17.345 0.557 1.00 0.00 C ATOM 701 O MET A 400 12.649 -17.192 0.509 1.00 0.00 O ATOM 702 CB MET A 400 9.884 -18.949 -0.555 1.00 0.00 C ATOM 703 CG MET A 400 10.732 -20.151 -0.220 1.00 0.00 C ATOM 704 SD MET A 400 9.823 -21.687 -0.380 1.00 0.00 S ATOM 705 CE MET A 400 9.472 -21.664 -2.146 1.00 0.00 C ATOM 0 H MET A 400 12.601 -17.940 -1.525 1.00 0.00 H new ATOM 0 HA MET A 400 9.976 -16.862 -0.929 1.00 0.00 H new ATOM 0 HB2 MET A 400 9.141 -18.810 0.230 1.00 0.00 H new ATOM 0 HB3 MET A 400 9.339 -19.146 -1.478 1.00 0.00 H new ATOM 0 HG2 MET A 400 11.601 -20.175 -0.878 1.00 0.00 H new ATOM 0 HG3 MET A 400 11.106 -20.057 0.799 1.00 0.00 H new ATOM 0 HE1 MET A 400 8.398 -21.566 -2.302 1.00 0.00 H new ATOM 0 HE2 MET A 400 9.984 -20.820 -2.608 1.00 0.00 H new ATOM 0 HE3 MET A 400 9.822 -22.592 -2.599 1.00 0.00 H new ATOM 715 N CYS A 401 10.756 -17.184 1.670 1.00 0.00 N ATOM 716 CA CYS A 401 11.457 -16.899 2.898 1.00 0.00 C ATOM 717 C CYS A 401 11.740 -18.173 3.660 1.00 0.00 C ATOM 718 O CYS A 401 10.946 -19.141 3.599 1.00 0.00 O ATOM 719 CB CYS A 401 10.706 -15.872 3.762 1.00 0.00 C ATOM 720 SG CYS A 401 8.976 -16.297 4.181 1.00 0.00 S ATOM 0 H CYS A 401 9.741 -17.244 1.749 1.00 0.00 H new ATOM 0 HA CYS A 401 12.413 -16.446 2.637 1.00 0.00 H new ATOM 0 HB2 CYS A 401 11.261 -15.731 4.690 1.00 0.00 H new ATOM 0 HB3 CYS A 401 10.709 -14.915 3.240 1.00 0.00 H new ATOM 0 HG CYS A 401 8.243 -16.240 3.109 1.00 0.00 H new ATOM 725 N THR A 402 12.859 -18.183 4.352 1.00 0.00 N ATOM 726 CA THR A 402 13.310 -19.313 5.134 1.00 0.00 C ATOM 727 C THR A 402 12.256 -19.688 6.184 1.00 0.00 C ATOM 728 O THR A 402 12.025 -20.860 6.442 1.00 0.00 O ATOM 729 CB THR A 402 14.653 -18.969 5.818 1.00 0.00 C ATOM 730 OG1 THR A 402 15.545 -18.409 4.837 1.00 0.00 O ATOM 731 CG2 THR A 402 15.305 -20.207 6.408 1.00 0.00 C ATOM 0 H THR A 402 13.495 -17.386 4.387 1.00 0.00 H new ATOM 0 HA THR A 402 13.456 -20.168 4.474 1.00 0.00 H new ATOM 0 HB THR A 402 14.456 -18.260 6.622 1.00 0.00 H new ATOM 0 HG1 THR A 402 15.931 -17.577 5.183 1.00 0.00 H new ATOM 0 HG21 THR A 402 16.247 -19.931 6.882 1.00 0.00 H new ATOM 0 HG22 THR A 402 14.641 -20.649 7.151 1.00 0.00 H new ATOM 0 HG23 THR A 402 15.495 -20.931 5.615 1.00 0.00 H new ATOM 739 N SER A 403 11.577 -18.682 6.725 1.00 0.00 N ATOM 740 CA SER A 403 10.528 -18.892 7.708 1.00 0.00 C ATOM 741 C SER A 403 9.419 -19.815 7.166 1.00 0.00 C ATOM 742 O SER A 403 9.013 -20.764 7.840 1.00 0.00 O ATOM 743 CB SER A 403 9.963 -17.550 8.155 1.00 0.00 C ATOM 744 OG SER A 403 10.980 -16.759 8.755 1.00 0.00 O ATOM 0 H SER A 403 11.740 -17.702 6.493 1.00 0.00 H new ATOM 0 HA SER A 403 10.962 -19.394 8.573 1.00 0.00 H new ATOM 0 HB2 SER A 403 9.541 -17.023 7.299 1.00 0.00 H new ATOM 0 HB3 SER A 403 9.151 -17.708 8.864 1.00 0.00 H new ATOM 0 HG SER A 403 10.576 -15.972 9.177 1.00 0.00 H new ATOM 750 N CYS A 404 8.975 -19.571 5.939 1.00 0.00 N ATOM 751 CA CYS A 404 7.959 -20.412 5.336 1.00 0.00 C ATOM 752 C CYS A 404 8.557 -21.780 4.977 1.00 0.00 C ATOM 753 O CYS A 404 7.972 -22.828 5.274 1.00 0.00 O ATOM 754 CB CYS A 404 7.393 -19.760 4.063 1.00 0.00 C ATOM 755 SG CYS A 404 6.629 -18.090 4.277 1.00 0.00 S ATOM 0 H CYS A 404 9.301 -18.805 5.350 1.00 0.00 H new ATOM 0 HA CYS A 404 7.152 -20.538 6.058 1.00 0.00 H new ATOM 0 HB2 CYS A 404 8.198 -19.678 3.332 1.00 0.00 H new ATOM 0 HB3 CYS A 404 6.644 -20.429 3.639 1.00 0.00 H new ATOM 0 HG CYS A 404 7.446 -17.179 3.838 1.00 0.00 H new ATOM 760 N LEU A 405 9.749 -21.751 4.392 1.00 0.00 N ATOM 761 CA LEU A 405 10.399 -22.949 3.888 1.00 0.00 C ATOM 762 C LEU A 405 10.726 -23.960 4.990 1.00 0.00 C ATOM 763 O LEU A 405 10.348 -25.125 4.887 1.00 0.00 O ATOM 764 CB LEU A 405 11.658 -22.595 3.099 1.00 0.00 C ATOM 765 CG LEU A 405 12.390 -23.780 2.466 1.00 0.00 C ATOM 766 CD1 LEU A 405 11.509 -24.491 1.447 1.00 0.00 C ATOM 767 CD2 LEU A 405 13.684 -23.336 1.831 1.00 0.00 C ATOM 0 H LEU A 405 10.289 -20.897 4.255 1.00 0.00 H new ATOM 0 HA LEU A 405 9.683 -23.429 3.221 1.00 0.00 H new ATOM 0 HB2 LEU A 405 11.387 -21.894 2.310 1.00 0.00 H new ATOM 0 HB3 LEU A 405 12.349 -22.076 3.763 1.00 0.00 H new ATOM 0 HG LEU A 405 12.624 -24.488 3.261 1.00 0.00 H new ATOM 0 HD11 LEU A 405 12.056 -25.328 1.014 1.00 0.00 H new ATOM 0 HD12 LEU A 405 10.609 -24.861 1.939 1.00 0.00 H new ATOM 0 HD13 LEU A 405 11.230 -23.793 0.658 1.00 0.00 H new ATOM 0 HD21 LEU A 405 14.186 -24.196 1.388 1.00 0.00 H new ATOM 0 HD22 LEU A 405 13.475 -22.599 1.056 1.00 0.00 H new ATOM 0 HD23 LEU A 405 14.328 -22.891 2.590 1.00 0.00 H new ATOM 779 N THR A 406 11.390 -23.519 6.045 1.00 0.00 N ATOM 780 CA THR A 406 11.769 -24.406 7.125 1.00 0.00 C ATOM 781 C THR A 406 10.525 -24.960 7.829 1.00 0.00 C ATOM 782 O THR A 406 10.490 -26.137 8.215 1.00 0.00 O ATOM 783 CB THR A 406 12.669 -23.675 8.128 1.00 0.00 C ATOM 784 OG1 THR A 406 13.720 -23.029 7.399 1.00 0.00 O ATOM 785 CG2 THR A 406 13.302 -24.649 9.097 1.00 0.00 C ATOM 0 H THR A 406 11.677 -22.549 6.174 1.00 0.00 H new ATOM 0 HA THR A 406 12.327 -25.242 6.703 1.00 0.00 H new ATOM 0 HB THR A 406 12.065 -22.959 8.686 1.00 0.00 H new ATOM 0 HG1 THR A 406 13.362 -22.243 6.937 1.00 0.00 H new ATOM 0 HG21 THR A 406 13.935 -24.105 9.798 1.00 0.00 H new ATOM 0 HG22 THR A 406 12.521 -25.175 9.646 1.00 0.00 H new ATOM 0 HG23 THR A 406 13.906 -25.370 8.546 1.00 0.00 H new ATOM 793 N SER A 407 9.486 -24.129 7.931 1.00 0.00 N ATOM 794 CA SER A 407 8.251 -24.541 8.550 1.00 0.00 C ATOM 795 C SER A 407 7.630 -25.675 7.724 1.00 0.00 C ATOM 796 O SER A 407 7.208 -26.693 8.264 1.00 0.00 O ATOM 797 CB SER A 407 7.287 -23.344 8.677 1.00 0.00 C ATOM 798 OG SER A 407 6.153 -23.663 9.480 1.00 0.00 O ATOM 0 H SER A 407 9.488 -23.168 7.589 1.00 0.00 H new ATOM 0 HA SER A 407 8.448 -24.908 9.557 1.00 0.00 H new ATOM 0 HB2 SER A 407 7.815 -22.496 9.113 1.00 0.00 H new ATOM 0 HB3 SER A 407 6.956 -23.037 7.685 1.00 0.00 H new ATOM 0 HG SER A 407 5.565 -22.882 9.540 1.00 0.00 H new ATOM 804 N TRP A 408 7.651 -25.507 6.415 1.00 0.00 N ATOM 805 CA TRP A 408 7.149 -26.499 5.495 1.00 0.00 C ATOM 806 C TRP A 408 7.997 -27.780 5.551 1.00 0.00 C ATOM 807 O TRP A 408 7.459 -28.870 5.724 1.00 0.00 O ATOM 808 CB TRP A 408 7.099 -25.900 4.080 1.00 0.00 C ATOM 809 CG TRP A 408 6.778 -26.869 2.982 1.00 0.00 C ATOM 810 CD1 TRP A 408 7.632 -27.287 2.014 1.00 0.00 C ATOM 811 CD2 TRP A 408 5.531 -27.543 2.736 1.00 0.00 C ATOM 812 NE1 TRP A 408 7.006 -28.159 1.172 1.00 0.00 N ATOM 813 CE2 TRP A 408 5.716 -28.343 1.589 1.00 0.00 C ATOM 814 CE3 TRP A 408 4.285 -27.548 3.366 1.00 0.00 C ATOM 815 CZ2 TRP A 408 4.706 -29.137 1.059 1.00 0.00 C ATOM 816 CZ3 TRP A 408 3.281 -28.339 2.839 1.00 0.00 C ATOM 817 CH2 TRP A 408 3.498 -29.123 1.697 1.00 0.00 C ATOM 0 H TRP A 408 8.020 -24.671 5.962 1.00 0.00 H new ATOM 0 HA TRP A 408 6.137 -26.784 5.783 1.00 0.00 H new ATOM 0 HB2 TRP A 408 6.355 -25.103 4.067 1.00 0.00 H new ATOM 0 HB3 TRP A 408 8.063 -25.439 3.865 1.00 0.00 H new ATOM 0 HD1 TRP A 408 8.662 -26.974 1.923 1.00 0.00 H new ATOM 0 HE1 TRP A 408 7.433 -28.604 0.359 1.00 0.00 H new ATOM 0 HE3 TRP A 408 4.109 -26.947 4.246 1.00 0.00 H new ATOM 0 HZ2 TRP A 408 4.869 -29.741 0.178 1.00 0.00 H new ATOM 0 HZ3 TRP A 408 2.312 -28.353 3.316 1.00 0.00 H new ATOM 0 HH2 TRP A 408 2.691 -29.730 1.313 1.00 0.00 H new ATOM 828 N GLN A 409 9.319 -27.634 5.456 1.00 0.00 N ATOM 829 CA GLN A 409 10.226 -28.783 5.474 1.00 0.00 C ATOM 830 C GLN A 409 10.111 -29.587 6.768 1.00 0.00 C ATOM 831 O GLN A 409 10.048 -30.817 6.729 1.00 0.00 O ATOM 832 CB GLN A 409 11.691 -28.392 5.232 1.00 0.00 C ATOM 833 CG GLN A 409 11.975 -27.764 3.871 1.00 0.00 C ATOM 834 CD GLN A 409 13.468 -27.551 3.605 1.00 0.00 C ATOM 835 OE1 GLN A 409 13.860 -26.617 2.927 1.00 0.00 O ATOM 836 NE2 GLN A 409 14.301 -28.442 4.088 1.00 0.00 N ATOM 0 H GLN A 409 9.786 -26.732 5.366 1.00 0.00 H new ATOM 0 HA GLN A 409 9.908 -29.413 4.643 1.00 0.00 H new ATOM 0 HB2 GLN A 409 11.998 -27.692 6.009 1.00 0.00 H new ATOM 0 HB3 GLN A 409 12.311 -29.281 5.341 1.00 0.00 H new ATOM 0 HG2 GLN A 409 11.561 -28.402 3.090 1.00 0.00 H new ATOM 0 HG3 GLN A 409 11.460 -26.805 3.806 1.00 0.00 H new ATOM 0 HE21 GLN A 409 13.950 -29.215 4.653 1.00 0.00 H new ATOM 0 HE22 GLN A 409 15.300 -28.362 3.899 1.00 0.00 H new ATOM 845 N GLU A 410 10.072 -28.905 7.907 1.00 0.00 N ATOM 846 CA GLU A 410 9.958 -29.581 9.200 1.00 0.00 C ATOM 847 C GLU A 410 8.543 -30.105 9.480 1.00 0.00 C ATOM 848 O GLU A 410 8.313 -30.827 10.443 1.00 0.00 O ATOM 849 CB GLU A 410 10.510 -28.735 10.347 1.00 0.00 C ATOM 850 CG GLU A 410 12.021 -28.578 10.294 1.00 0.00 C ATOM 851 CD GLU A 410 12.579 -27.896 11.512 1.00 0.00 C ATOM 852 OE1 GLU A 410 12.682 -26.658 11.522 1.00 0.00 O ATOM 853 OE2 GLU A 410 12.945 -28.580 12.471 1.00 0.00 O ATOM 0 H GLU A 410 10.117 -27.888 7.965 1.00 0.00 H new ATOM 0 HA GLU A 410 10.592 -30.465 9.135 1.00 0.00 H new ATOM 0 HB2 GLU A 410 10.046 -27.749 10.320 1.00 0.00 H new ATOM 0 HB3 GLU A 410 10.231 -29.193 11.296 1.00 0.00 H new ATOM 0 HG2 GLU A 410 12.480 -29.561 10.191 1.00 0.00 H new ATOM 0 HG3 GLU A 410 12.291 -28.005 9.407 1.00 0.00 H new ATOM 860 N SER A 411 7.616 -29.760 8.624 1.00 0.00 N ATOM 861 CA SER A 411 6.271 -30.271 8.709 1.00 0.00 C ATOM 862 C SER A 411 6.137 -31.395 7.672 1.00 0.00 C ATOM 863 O SER A 411 5.044 -31.836 7.346 1.00 0.00 O ATOM 864 CB SER A 411 5.258 -29.131 8.434 1.00 0.00 C ATOM 865 OG SER A 411 3.906 -29.534 8.658 1.00 0.00 O ATOM 0 H SER A 411 7.772 -29.117 7.848 1.00 0.00 H new ATOM 0 HA SER A 411 6.061 -30.662 9.705 1.00 0.00 H new ATOM 0 HB2 SER A 411 5.491 -28.280 9.074 1.00 0.00 H new ATOM 0 HB3 SER A 411 5.367 -28.793 7.403 1.00 0.00 H new ATOM 0 HG SER A 411 3.769 -30.434 8.296 1.00 0.00 H new ATOM 871 N GLU A 412 7.295 -31.860 7.199 1.00 0.00 N ATOM 872 CA GLU A 412 7.413 -32.860 6.162 1.00 0.00 C ATOM 873 C GLU A 412 6.845 -32.406 4.860 1.00 0.00 C ATOM 874 O GLU A 412 5.714 -32.738 4.477 1.00 0.00 O ATOM 875 CB GLU A 412 6.942 -34.250 6.555 1.00 0.00 C ATOM 876 CG GLU A 412 7.897 -34.954 7.485 1.00 0.00 C ATOM 877 CD GLU A 412 9.293 -35.025 6.904 1.00 0.00 C ATOM 878 OE1 GLU A 412 9.468 -35.533 5.777 1.00 0.00 O ATOM 879 OE2 GLU A 412 10.246 -34.555 7.545 1.00 0.00 O ATOM 0 H GLU A 412 8.198 -31.534 7.544 1.00 0.00 H new ATOM 0 HA GLU A 412 8.488 -32.973 6.019 1.00 0.00 H new ATOM 0 HB2 GLU A 412 5.966 -34.175 7.034 1.00 0.00 H new ATOM 0 HB3 GLU A 412 6.810 -34.851 5.655 1.00 0.00 H new ATOM 0 HG2 GLU A 412 7.927 -34.431 8.441 1.00 0.00 H new ATOM 0 HG3 GLU A 412 7.534 -35.962 7.685 1.00 0.00 H new ATOM 886 N GLY A 413 7.620 -31.611 4.217 1.00 0.00 N ATOM 887 CA GLY A 413 7.280 -31.084 2.952 1.00 0.00 C ATOM 888 C GLY A 413 8.289 -31.513 1.946 1.00 0.00 C ATOM 889 O GLY A 413 9.436 -31.077 1.990 1.00 0.00 O ATOM 0 H GLY A 413 8.528 -31.303 4.566 1.00 0.00 H new ATOM 0 HA2 GLY A 413 6.289 -31.428 2.658 1.00 0.00 H new ATOM 0 HA3 GLY A 413 7.238 -29.996 2.999 1.00 0.00 H new ATOM 893 N GLN A 414 7.896 -32.402 1.084 1.00 0.00 N ATOM 894 CA GLN A 414 8.782 -32.910 0.080 1.00 0.00 C ATOM 895 C GLN A 414 8.731 -31.996 -1.131 1.00 0.00 C ATOM 896 O GLN A 414 7.779 -32.045 -1.910 1.00 0.00 O ATOM 897 CB GLN A 414 8.379 -34.346 -0.290 1.00 0.00 C ATOM 898 CG GLN A 414 9.322 -35.065 -1.251 1.00 0.00 C ATOM 899 CD GLN A 414 10.731 -35.237 -0.703 1.00 0.00 C ATOM 900 OE1 GLN A 414 10.862 -35.378 0.591 1.00 0.00 O flip ATOM 901 NE2 GLN A 414 11.694 -35.274 -1.459 1.00 0.00 N flip ATOM 0 H GLN A 414 6.955 -32.795 1.057 1.00 0.00 H new ATOM 0 HA GLN A 414 9.804 -32.935 0.457 1.00 0.00 H new ATOM 0 HB2 GLN A 414 8.306 -34.932 0.626 1.00 0.00 H new ATOM 0 HB3 GLN A 414 7.384 -34.323 -0.734 1.00 0.00 H new ATOM 0 HG2 GLN A 414 8.910 -36.046 -1.486 1.00 0.00 H new ATOM 0 HG3 GLN A 414 9.370 -34.507 -2.186 1.00 0.00 H new ATOM 0 HE21 GLN A 414 11.558 -35.161 -2.464 1.00 0.00 H new ATOM 0 HE22 GLN A 414 12.632 -35.418 -1.084 1.00 0.00 H new ATOM 910 N GLY A 415 9.703 -31.122 -1.228 1.00 0.00 N ATOM 911 CA GLY A 415 9.770 -30.196 -2.328 1.00 0.00 C ATOM 912 C GLY A 415 9.281 -28.825 -1.910 1.00 0.00 C ATOM 913 O GLY A 415 8.766 -28.688 -0.805 1.00 0.00 O ATOM 0 H GLY A 415 10.462 -31.034 -0.553 1.00 0.00 H new ATOM 0 HA2 GLY A 415 10.796 -30.126 -2.688 1.00 0.00 H new ATOM 0 HA3 GLY A 415 9.166 -30.565 -3.157 1.00 0.00 H new ATOM 917 N CYS A 416 9.465 -27.807 -2.769 1.00 0.00 N ATOM 918 CA CYS A 416 9.027 -26.431 -2.471 1.00 0.00 C ATOM 919 C CYS A 416 7.528 -26.414 -2.061 1.00 0.00 C ATOM 920 O CYS A 416 6.739 -27.146 -2.616 1.00 0.00 O ATOM 921 CB CYS A 416 9.170 -25.537 -3.711 1.00 0.00 C ATOM 922 SG CYS A 416 10.730 -25.650 -4.681 1.00 0.00 S ATOM 0 H CYS A 416 9.915 -27.912 -3.678 1.00 0.00 H new ATOM 0 HA CYS A 416 9.652 -26.061 -1.659 1.00 0.00 H new ATOM 0 HB2 CYS A 416 8.342 -25.763 -4.383 1.00 0.00 H new ATOM 0 HB3 CYS A 416 9.049 -24.502 -3.392 1.00 0.00 H new ATOM 0 HG CYS A 416 10.480 -26.171 -5.846 1.00 0.00 H new ATOM 927 N PRO A 417 7.128 -25.551 -1.127 1.00 0.00 N ATOM 928 CA PRO A 417 5.730 -25.484 -0.631 1.00 0.00 C ATOM 929 C PRO A 417 4.658 -25.226 -1.720 1.00 0.00 C ATOM 930 O PRO A 417 3.490 -25.524 -1.518 1.00 0.00 O ATOM 931 CB PRO A 417 5.748 -24.338 0.388 1.00 0.00 C ATOM 932 CG PRO A 417 7.038 -23.625 0.168 1.00 0.00 C ATOM 933 CD PRO A 417 7.996 -24.608 -0.434 1.00 0.00 C ATOM 0 HA PRO A 417 5.439 -26.450 -0.217 1.00 0.00 H new ATOM 0 HB2 PRO A 417 4.900 -23.669 0.240 1.00 0.00 H new ATOM 0 HB3 PRO A 417 5.680 -24.719 1.407 1.00 0.00 H new ATOM 0 HG2 PRO A 417 6.897 -22.771 -0.495 1.00 0.00 H new ATOM 0 HG3 PRO A 417 7.427 -23.237 1.109 1.00 0.00 H new ATOM 0 HD2 PRO A 417 8.690 -24.123 -1.120 1.00 0.00 H new ATOM 0 HD3 PRO A 417 8.596 -25.102 0.330 1.00 0.00 H new ATOM 941 N PHE A 418 5.057 -24.681 -2.856 1.00 0.00 N ATOM 942 CA PHE A 418 4.113 -24.400 -3.943 1.00 0.00 C ATOM 943 C PHE A 418 4.023 -25.610 -4.894 1.00 0.00 C ATOM 944 O PHE A 418 3.019 -26.314 -4.980 1.00 0.00 O ATOM 945 CB PHE A 418 4.590 -23.200 -4.810 1.00 0.00 C ATOM 946 CG PHE A 418 4.767 -21.848 -4.157 1.00 0.00 C ATOM 947 CD1 PHE A 418 5.880 -21.570 -3.378 1.00 0.00 C ATOM 948 CD2 PHE A 418 3.854 -20.825 -4.400 1.00 0.00 C ATOM 949 CE1 PHE A 418 6.070 -20.309 -2.857 1.00 0.00 C ATOM 950 CE2 PHE A 418 4.045 -19.563 -3.862 1.00 0.00 C ATOM 951 CZ PHE A 418 5.154 -19.313 -3.099 1.00 0.00 C ATOM 0 H PHE A 418 6.023 -24.422 -3.057 1.00 0.00 H new ATOM 0 HA PHE A 418 3.153 -24.179 -3.477 1.00 0.00 H new ATOM 0 HB2 PHE A 418 5.545 -23.477 -5.258 1.00 0.00 H new ATOM 0 HB3 PHE A 418 3.878 -23.080 -5.626 1.00 0.00 H new ATOM 0 HD1 PHE A 418 6.603 -22.347 -3.178 1.00 0.00 H new ATOM 0 HD2 PHE A 418 2.987 -21.018 -5.015 1.00 0.00 H new ATOM 0 HE1 PHE A 418 6.943 -20.102 -2.256 1.00 0.00 H new ATOM 0 HE2 PHE A 418 3.323 -18.780 -4.043 1.00 0.00 H new ATOM 0 HZ PHE A 418 5.310 -18.328 -2.685 1.00 0.00 H new ATOM 961 N CYS A 419 5.118 -25.819 -5.562 1.00 0.00 N ATOM 962 CA CYS A 419 5.302 -26.728 -6.666 1.00 0.00 C ATOM 963 C CYS A 419 5.749 -28.126 -6.241 1.00 0.00 C ATOM 964 O CYS A 419 5.482 -29.111 -6.940 1.00 0.00 O ATOM 965 CB CYS A 419 6.389 -26.061 -7.441 1.00 0.00 C ATOM 966 SG CYS A 419 7.461 -25.097 -6.291 1.00 0.00 S ATOM 0 H CYS A 419 5.978 -25.320 -5.334 1.00 0.00 H new ATOM 0 HA CYS A 419 4.373 -26.897 -7.211 1.00 0.00 H new ATOM 0 HB2 CYS A 419 6.983 -26.806 -7.970 1.00 0.00 H new ATOM 0 HB3 CYS A 419 5.960 -25.401 -8.195 1.00 0.00 H new ATOM 0 HG CYS A 419 8.675 -25.558 -6.340 1.00 0.00 H new ATOM 971 N ARG A 420 6.435 -28.183 -5.115 1.00 0.00 N ATOM 972 CA ARG A 420 7.006 -29.405 -4.544 1.00 0.00 C ATOM 973 C ARG A 420 8.147 -29.987 -5.372 1.00 0.00 C ATOM 974 O ARG A 420 8.464 -31.179 -5.287 1.00 0.00 O ATOM 975 CB ARG A 420 5.951 -30.442 -4.191 1.00 0.00 C ATOM 976 CG ARG A 420 5.042 -30.010 -3.055 1.00 0.00 C ATOM 977 CD ARG A 420 4.093 -31.113 -2.650 1.00 0.00 C ATOM 978 NE ARG A 420 4.801 -32.328 -2.225 1.00 0.00 N ATOM 979 CZ ARG A 420 4.316 -33.239 -1.378 1.00 0.00 C ATOM 980 NH1 ARG A 420 3.121 -33.063 -0.810 1.00 0.00 N ATOM 981 NH2 ARG A 420 5.014 -34.336 -1.119 1.00 0.00 N ATOM 0 H ARG A 420 6.621 -27.356 -4.548 1.00 0.00 H new ATOM 0 HA ARG A 420 7.457 -29.097 -3.601 1.00 0.00 H new ATOM 0 HB2 ARG A 420 5.345 -30.649 -5.073 1.00 0.00 H new ATOM 0 HB3 ARG A 420 6.445 -31.374 -3.918 1.00 0.00 H new ATOM 0 HG2 ARG A 420 5.646 -29.716 -2.197 1.00 0.00 H new ATOM 0 HG3 ARG A 420 4.472 -29.132 -3.359 1.00 0.00 H new ATOM 0 HD2 ARG A 420 3.457 -30.762 -1.837 1.00 0.00 H new ATOM 0 HD3 ARG A 420 3.437 -31.351 -3.488 1.00 0.00 H new ATOM 0 HE ARG A 420 5.734 -32.488 -2.606 1.00 0.00 H new ATOM 0 HH11 ARG A 420 2.573 -32.229 -1.022 1.00 0.00 H new ATOM 0 HH12 ARG A 420 2.756 -33.762 -0.164 1.00 0.00 H new ATOM 0 HH21 ARG A 420 5.919 -34.482 -1.566 1.00 0.00 H new ATOM 0 HH22 ARG A 420 4.646 -35.034 -0.472 1.00 0.00 H new ATOM 995 N CYS A 421 8.817 -29.126 -6.099 1.00 0.00 N ATOM 996 CA CYS A 421 9.958 -29.514 -6.877 1.00 0.00 C ATOM 997 C CYS A 421 11.231 -29.607 -5.997 1.00 0.00 C ATOM 998 O CYS A 421 11.215 -29.187 -4.837 1.00 0.00 O ATOM 999 CB CYS A 421 10.122 -28.523 -8.006 1.00 0.00 C ATOM 1000 SG CYS A 421 9.950 -26.798 -7.438 1.00 0.00 S ATOM 0 H CYS A 421 8.582 -28.136 -6.165 1.00 0.00 H new ATOM 0 HA CYS A 421 9.804 -30.509 -7.294 1.00 0.00 H new ATOM 0 HB2 CYS A 421 11.101 -28.657 -8.465 1.00 0.00 H new ATOM 0 HB3 CYS A 421 9.378 -28.726 -8.777 1.00 0.00 H new ATOM 0 HG CYS A 421 11.126 -26.252 -7.346 1.00 0.00 H new ATOM 1005 N GLU A 422 12.307 -30.077 -6.605 1.00 0.00 N ATOM 1006 CA GLU A 422 13.595 -30.418 -5.968 1.00 0.00 C ATOM 1007 C GLU A 422 14.158 -29.416 -4.942 1.00 0.00 C ATOM 1008 O GLU A 422 14.605 -28.325 -5.298 1.00 0.00 O ATOM 1009 CB GLU A 422 14.638 -30.633 -7.051 1.00 0.00 C ATOM 1010 CG GLU A 422 14.343 -31.789 -7.977 1.00 0.00 C ATOM 1011 CD GLU A 422 15.292 -31.832 -9.144 1.00 0.00 C ATOM 1012 OE1 GLU A 422 16.475 -32.166 -8.950 1.00 0.00 O ATOM 1013 OE2 GLU A 422 14.866 -31.524 -10.288 1.00 0.00 O ATOM 0 H GLU A 422 12.320 -30.245 -7.611 1.00 0.00 H new ATOM 0 HA GLU A 422 13.377 -31.315 -5.388 1.00 0.00 H new ATOM 0 HB2 GLU A 422 14.724 -29.722 -7.643 1.00 0.00 H new ATOM 0 HB3 GLU A 422 15.606 -30.799 -6.579 1.00 0.00 H new ATOM 0 HG2 GLU A 422 14.409 -32.725 -7.421 1.00 0.00 H new ATOM 0 HG3 GLU A 422 13.320 -31.708 -8.344 1.00 0.00 H new ATOM 1020 N ILE A 423 14.140 -29.810 -3.682 1.00 0.00 N ATOM 1021 CA ILE A 423 14.870 -29.105 -2.640 1.00 0.00 C ATOM 1022 C ILE A 423 16.130 -29.908 -2.366 1.00 0.00 C ATOM 1023 O ILE A 423 16.078 -30.972 -1.727 1.00 0.00 O ATOM 1024 CB ILE A 423 14.099 -28.955 -1.286 1.00 0.00 C ATOM 1025 CG1 ILE A 423 12.823 -28.132 -1.439 1.00 0.00 C ATOM 1026 CG2 ILE A 423 15.009 -28.314 -0.225 1.00 0.00 C ATOM 1027 CD1 ILE A 423 12.058 -27.958 -0.134 1.00 0.00 C ATOM 0 H ILE A 423 13.622 -30.624 -3.351 1.00 0.00 H new ATOM 0 HA ILE A 423 15.052 -28.093 -3.003 1.00 0.00 H new ATOM 0 HB ILE A 423 13.810 -29.956 -0.966 1.00 0.00 H new ATOM 0 HG12 ILE A 423 13.078 -27.150 -1.836 1.00 0.00 H new ATOM 0 HG13 ILE A 423 12.174 -28.613 -2.171 1.00 0.00 H new ATOM 0 HG21 ILE A 423 14.461 -28.215 0.712 1.00 0.00 H new ATOM 0 HG22 ILE A 423 15.885 -28.944 -0.069 1.00 0.00 H new ATOM 0 HG23 ILE A 423 15.327 -27.328 -0.565 1.00 0.00 H new ATOM 0 HD11 ILE A 423 11.162 -27.364 -0.314 1.00 0.00 H new ATOM 0 HD12 ILE A 423 11.773 -28.936 0.254 1.00 0.00 H new ATOM 0 HD13 ILE A 423 12.691 -27.450 0.594 1.00 0.00 H new ATOM 1039 N LYS A 424 17.235 -29.472 -2.895 1.00 0.00 N ATOM 1040 CA LYS A 424 18.482 -30.169 -2.667 1.00 0.00 C ATOM 1041 C LYS A 424 19.508 -29.264 -2.018 1.00 0.00 C ATOM 1042 O LYS A 424 20.522 -29.730 -1.509 1.00 0.00 O ATOM 1043 CB LYS A 424 19.005 -30.789 -3.960 1.00 0.00 C ATOM 1044 CG LYS A 424 18.120 -31.909 -4.488 1.00 0.00 C ATOM 1045 CD LYS A 424 18.565 -32.387 -5.854 1.00 0.00 C ATOM 1046 CE LYS A 424 17.724 -33.563 -6.312 1.00 0.00 C ATOM 1047 NZ LYS A 424 18.011 -33.930 -7.706 1.00 0.00 N ATOM 0 H LYS A 424 17.307 -28.643 -3.485 1.00 0.00 H new ATOM 0 HA LYS A 424 18.290 -30.984 -1.969 1.00 0.00 H new ATOM 0 HB2 LYS A 424 19.089 -30.012 -4.720 1.00 0.00 H new ATOM 0 HB3 LYS A 424 20.009 -31.178 -3.789 1.00 0.00 H new ATOM 0 HG2 LYS A 424 18.137 -32.745 -3.788 1.00 0.00 H new ATOM 0 HG3 LYS A 424 17.089 -31.560 -4.544 1.00 0.00 H new ATOM 0 HD2 LYS A 424 18.483 -31.573 -6.574 1.00 0.00 H new ATOM 0 HD3 LYS A 424 19.615 -32.677 -5.819 1.00 0.00 H new ATOM 0 HE2 LYS A 424 17.913 -34.419 -5.665 1.00 0.00 H new ATOM 0 HE3 LYS A 424 16.667 -33.315 -6.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 424 17.854 -34.950 -7.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 424 17.382 -33.399 -8.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 424 19.001 -33.701 -7.928 1.00 0.00 H new ATOM 1061 N GLY A 425 19.250 -27.990 -2.040 1.00 0.00 N ATOM 1062 CA GLY A 425 20.118 -27.044 -1.406 1.00 0.00 C ATOM 1063 C GLY A 425 19.399 -25.754 -1.227 1.00 0.00 C ATOM 1064 O GLY A 425 18.377 -25.542 -1.873 1.00 0.00 O ATOM 0 H GLY A 425 18.435 -27.579 -2.496 1.00 0.00 H new ATOM 0 HA2 GLY A 425 20.447 -27.427 -0.440 1.00 0.00 H new ATOM 0 HA3 GLY A 425 21.013 -26.893 -2.010 1.00 0.00 H new ATOM 1068 N THR A 426 19.880 -24.913 -0.359 1.00 0.00 N ATOM 1069 CA THR A 426 19.254 -23.642 -0.099 1.00 0.00 C ATOM 1070 C THR A 426 20.305 -22.546 0.079 1.00 0.00 C ATOM 1071 O THR A 426 21.282 -22.721 0.814 1.00 0.00 O ATOM 1072 CB THR A 426 18.346 -23.727 1.154 1.00 0.00 C ATOM 1073 OG1 THR A 426 19.025 -24.428 2.212 1.00 0.00 O ATOM 1074 CG2 THR A 426 17.023 -24.420 0.849 1.00 0.00 C ATOM 0 H THR A 426 20.720 -25.086 0.193 1.00 0.00 H new ATOM 0 HA THR A 426 18.635 -23.387 -0.959 1.00 0.00 H new ATOM 0 HB THR A 426 18.128 -22.707 1.469 1.00 0.00 H new ATOM 0 HG1 THR A 426 18.443 -24.475 2.999 1.00 0.00 H new ATOM 0 HG21 THR A 426 16.416 -24.459 1.753 1.00 0.00 H new ATOM 0 HG22 THR A 426 16.490 -23.864 0.078 1.00 0.00 H new ATOM 0 HG23 THR A 426 17.216 -25.434 0.497 1.00 0.00 H new ATOM 1082 N GLU A 427 20.142 -21.453 -0.627 1.00 0.00 N ATOM 1083 CA GLU A 427 21.057 -20.332 -0.520 1.00 0.00 C ATOM 1084 C GLU A 427 20.298 -19.075 -0.127 1.00 0.00 C ATOM 1085 O GLU A 427 19.212 -18.832 -0.640 1.00 0.00 O ATOM 1086 CB GLU A 427 21.812 -20.110 -1.839 1.00 0.00 C ATOM 1087 CG GLU A 427 22.693 -21.276 -2.225 1.00 0.00 C ATOM 1088 CD GLU A 427 23.484 -21.047 -3.481 1.00 0.00 C ATOM 1089 OE1 GLU A 427 24.560 -20.411 -3.418 1.00 0.00 O ATOM 1090 OE2 GLU A 427 23.094 -21.545 -4.537 1.00 0.00 O ATOM 0 H GLU A 427 19.379 -21.311 -1.288 1.00 0.00 H new ATOM 0 HA GLU A 427 21.790 -20.560 0.254 1.00 0.00 H new ATOM 0 HB2 GLU A 427 21.091 -19.928 -2.636 1.00 0.00 H new ATOM 0 HB3 GLU A 427 22.425 -19.213 -1.753 1.00 0.00 H new ATOM 0 HG2 GLU A 427 23.381 -21.486 -1.406 1.00 0.00 H new ATOM 0 HG3 GLU A 427 22.071 -22.162 -2.354 1.00 0.00 H new ATOM 1097 N PRO A 428 20.826 -18.287 0.823 1.00 0.00 N ATOM 1098 CA PRO A 428 20.196 -17.036 1.239 1.00 0.00 C ATOM 1099 C PRO A 428 20.177 -15.997 0.107 1.00 0.00 C ATOM 1100 O PRO A 428 21.116 -15.912 -0.697 1.00 0.00 O ATOM 1101 CB PRO A 428 21.052 -16.549 2.414 1.00 0.00 C ATOM 1102 CG PRO A 428 22.354 -17.261 2.270 1.00 0.00 C ATOM 1103 CD PRO A 428 22.056 -18.568 1.587 1.00 0.00 C ATOM 0 HA PRO A 428 19.151 -17.183 1.512 1.00 0.00 H new ATOM 0 HB2 PRO A 428 21.188 -15.468 2.381 1.00 0.00 H new ATOM 0 HB3 PRO A 428 20.580 -16.781 3.368 1.00 0.00 H new ATOM 0 HG2 PRO A 428 23.057 -16.669 1.684 1.00 0.00 H new ATOM 0 HG3 PRO A 428 22.814 -17.429 3.244 1.00 0.00 H new ATOM 0 HD2 PRO A 428 22.873 -18.874 0.933 1.00 0.00 H new ATOM 0 HD3 PRO A 428 21.906 -19.372 2.308 1.00 0.00 H new