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 169:sc= -3.55! USER MOD Set 1.2: A 398 HIS : no HE2:sc= -2.43! C(o=-12!,f=-24!) USER MOD Set 1.3: A 416 CYS SG : rot 107:sc= 0.641 USER MOD Set 1.4: A 419 CYS SG : rot 138:sc= -6.42! USER MOD Set 1.5: A 421 CYS SG : rot 96:sc= -0.38! USER MOD Set 2.1: A 381 CYS SG : rot -119:sc= -2.76! USER MOD Set 2.2: A 384 CYS SG : rot -122:sc= -3.77! USER MOD Set 2.3: A 387 ASN : amide:sc= 0 K(o=-15,f=-16) USER MOD Set 2.4: A 401 CYS SG : rot -90:sc= -5.32! USER MOD Set 2.5: A 404 CYS SG : rot 102:sc= -2.87! USER MOD Single : A 382 LYS NZ :NH3+ 174:sc= -0.0016 (180deg=-0.0698) USER MOD Single : A 389 LYS NZ :NH3+ 154:sc= 1.88 (180deg=1.6) USER MOD Single : A 392 LYS NZ :NH3+ 180:sc= 1.25 (180deg=1.25) USER MOD Single : A 400 MET CE :methyl -125:sc= -1.46 (180deg=-3.63) USER MOD Single : A 402 THR OG1 : rot 119:sc= 0.774 USER MOD Single : A 403 SER OG : rot 180:sc= 0 USER MOD Single : A 406 THR OG1 : rot 83:sc= 1.25 USER MOD Single : A 407 SER OG : rot 99:sc= 1.28 USER MOD Single : A 409 GLN :FLIP amide:sc= -0.857 F(o=-1.5,f=-0.86) USER MOD Single : A 411 SER OG : rot 180:sc= 0 USER MOD Single : A 414 GLN :FLIP amide:sc=-0.00906 F(o=-1.1,f=-0.0091) USER MOD Single : A 424 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 426 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 394 N LEU A 380 9.124 -9.965 -1.232 1.00 0.00 N ATOM 395 CA LEU A 380 8.252 -10.654 -0.346 1.00 0.00 C ATOM 396 C LEU A 380 8.191 -12.112 -0.687 1.00 0.00 C ATOM 397 O LEU A 380 8.300 -12.498 -1.848 1.00 0.00 O ATOM 398 CB LEU A 380 6.839 -10.052 -0.390 1.00 0.00 C ATOM 399 CG LEU A 380 6.703 -8.576 0.013 1.00 0.00 C ATOM 400 CD1 LEU A 380 5.268 -8.115 -0.158 1.00 0.00 C ATOM 401 CD2 LEU A 380 7.158 -8.360 1.452 1.00 0.00 C ATOM 0 HA LEU A 380 8.650 -10.543 0.663 1.00 0.00 H new ATOM 0 HB2 LEU A 380 6.453 -10.165 -1.403 1.00 0.00 H new ATOM 0 HB3 LEU A 380 6.197 -10.643 0.263 1.00 0.00 H new ATOM 0 HG LEU A 380 7.345 -7.984 -0.640 1.00 0.00 H new ATOM 0 HD11 LEU A 380 5.186 -7.067 0.131 1.00 0.00 H new ATOM 0 HD12 LEU A 380 4.971 -8.228 -1.201 1.00 0.00 H new ATOM 0 HD13 LEU A 380 4.615 -8.718 0.473 1.00 0.00 H new ATOM 0 HD21 LEU A 380 7.052 -7.307 1.713 1.00 0.00 H new ATOM 0 HD22 LEU A 380 6.545 -8.963 2.122 1.00 0.00 H new ATOM 0 HD23 LEU A 380 8.203 -8.655 1.551 1.00 0.00 H new ATOM 413 N CYS A 381 8.087 -12.899 0.328 1.00 0.00 N ATOM 414 CA CYS A 381 7.854 -14.287 0.222 1.00 0.00 C ATOM 415 C CYS A 381 6.407 -14.459 -0.169 1.00 0.00 C ATOM 416 O CYS A 381 5.514 -14.113 0.601 1.00 0.00 O ATOM 417 CB CYS A 381 8.137 -14.923 1.582 1.00 0.00 C ATOM 418 SG CYS A 381 7.553 -16.660 1.838 1.00 0.00 S ATOM 0 H CYS A 381 8.166 -12.574 1.291 1.00 0.00 H new ATOM 0 HA CYS A 381 8.494 -14.763 -0.520 1.00 0.00 H new ATOM 0 HB2 CYS A 381 9.214 -14.900 1.749 1.00 0.00 H new ATOM 0 HB3 CYS A 381 7.682 -14.297 2.350 1.00 0.00 H new ATOM 0 HG CYS A 381 6.693 -16.690 2.813 1.00 0.00 H new ATOM 423 N LYS A 382 6.188 -14.975 -1.353 1.00 0.00 N ATOM 424 CA LYS A 382 4.861 -15.119 -1.952 1.00 0.00 C ATOM 425 C LYS A 382 3.853 -15.913 -1.064 1.00 0.00 C ATOM 426 O LYS A 382 2.649 -15.751 -1.199 1.00 0.00 O ATOM 427 CB LYS A 382 5.022 -15.731 -3.363 1.00 0.00 C ATOM 428 CG LYS A 382 3.741 -15.968 -4.145 1.00 0.00 C ATOM 429 CD LYS A 382 4.053 -16.517 -5.533 1.00 0.00 C ATOM 430 CE LYS A 382 2.791 -16.851 -6.318 1.00 0.00 C ATOM 431 NZ LYS A 382 1.918 -15.676 -6.518 1.00 0.00 N ATOM 0 H LYS A 382 6.939 -15.319 -1.951 1.00 0.00 H new ATOM 0 HA LYS A 382 4.412 -14.129 -2.033 1.00 0.00 H new ATOM 0 HB2 LYS A 382 5.664 -15.074 -3.950 1.00 0.00 H new ATOM 0 HB3 LYS A 382 5.544 -16.683 -3.265 1.00 0.00 H new ATOM 0 HG2 LYS A 382 3.104 -16.669 -3.606 1.00 0.00 H new ATOM 0 HG3 LYS A 382 3.185 -15.035 -4.234 1.00 0.00 H new ATOM 0 HD2 LYS A 382 4.640 -15.785 -6.087 1.00 0.00 H new ATOM 0 HD3 LYS A 382 4.667 -17.413 -5.438 1.00 0.00 H new ATOM 0 HE2 LYS A 382 3.069 -17.261 -7.289 1.00 0.00 H new ATOM 0 HE3 LYS A 382 2.235 -17.627 -5.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 382 1.127 -15.934 -7.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 382 1.546 -15.360 -5.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 382 2.466 -14.907 -6.953 1.00 0.00 H new ATOM 445 N ILE A 383 4.354 -16.720 -0.136 1.00 0.00 N ATOM 446 CA ILE A 383 3.483 -17.514 0.743 1.00 0.00 C ATOM 447 C ILE A 383 2.865 -16.634 1.840 1.00 0.00 C ATOM 448 O ILE A 383 1.683 -16.768 2.180 1.00 0.00 O ATOM 449 CB ILE A 383 4.268 -18.660 1.437 1.00 0.00 C ATOM 450 CG1 ILE A 383 5.056 -19.440 0.411 1.00 0.00 C ATOM 451 CG2 ILE A 383 3.308 -19.600 2.167 1.00 0.00 C ATOM 452 CD1 ILE A 383 5.922 -20.528 0.979 1.00 0.00 C ATOM 0 H ILE A 383 5.352 -16.846 0.032 1.00 0.00 H new ATOM 0 HA ILE A 383 2.702 -17.935 0.110 1.00 0.00 H new ATOM 0 HB ILE A 383 4.952 -18.220 2.163 1.00 0.00 H new ATOM 0 HG12 ILE A 383 4.360 -19.883 -0.302 1.00 0.00 H new ATOM 0 HG13 ILE A 383 5.686 -18.747 -0.147 1.00 0.00 H new ATOM 0 HG21 ILE A 383 3.875 -20.397 2.648 1.00 0.00 H new ATOM 0 HG22 ILE A 383 2.756 -19.041 2.922 1.00 0.00 H new ATOM 0 HG23 ILE A 383 2.608 -20.033 1.452 1.00 0.00 H new ATOM 0 HD11 ILE A 383 6.449 -21.033 0.170 1.00 0.00 H new ATOM 0 HD12 ILE A 383 6.646 -20.094 1.669 1.00 0.00 H new ATOM 0 HD13 ILE A 383 5.300 -21.247 1.512 1.00 0.00 H new ATOM 464 N CYS A 384 3.649 -15.734 2.374 1.00 0.00 N ATOM 465 CA CYS A 384 3.216 -14.936 3.494 1.00 0.00 C ATOM 466 C CYS A 384 2.938 -13.475 3.122 1.00 0.00 C ATOM 467 O CYS A 384 2.139 -12.809 3.781 1.00 0.00 O ATOM 468 CB CYS A 384 4.237 -15.086 4.630 1.00 0.00 C ATOM 469 SG CYS A 384 5.981 -15.320 4.050 1.00 0.00 S ATOM 0 H CYS A 384 4.595 -15.534 2.050 1.00 0.00 H new ATOM 0 HA CYS A 384 2.251 -15.307 3.838 1.00 0.00 H new ATOM 0 HB2 CYS A 384 4.192 -14.201 5.265 1.00 0.00 H new ATOM 0 HB3 CYS A 384 3.954 -15.937 5.249 1.00 0.00 H new ATOM 0 HG CYS A 384 6.449 -16.438 4.521 1.00 0.00 H new ATOM 474 N ALA A 385 3.603 -12.992 2.064 1.00 0.00 N ATOM 475 CA ALA A 385 3.461 -11.616 1.546 1.00 0.00 C ATOM 476 C ALA A 385 3.787 -10.581 2.624 1.00 0.00 C ATOM 477 O ALA A 385 3.282 -9.450 2.616 1.00 0.00 O ATOM 478 CB ALA A 385 2.067 -11.394 0.957 1.00 0.00 C ATOM 0 H ALA A 385 4.268 -13.553 1.531 1.00 0.00 H new ATOM 0 HA ALA A 385 4.184 -11.484 0.741 1.00 0.00 H new ATOM 0 HB1 ALA A 385 1.988 -10.373 0.583 1.00 0.00 H new ATOM 0 HB2 ALA A 385 1.902 -12.094 0.138 1.00 0.00 H new ATOM 0 HB3 ALA A 385 1.316 -11.556 1.730 1.00 0.00 H new ATOM 484 N GLU A 386 4.667 -10.963 3.509 1.00 0.00 N ATOM 485 CA GLU A 386 5.062 -10.134 4.624 1.00 0.00 C ATOM 486 C GLU A 386 6.559 -10.228 4.818 1.00 0.00 C ATOM 487 O GLU A 386 7.259 -9.223 4.882 1.00 0.00 O ATOM 488 CB GLU A 386 4.328 -10.601 5.884 1.00 0.00 C ATOM 489 CG GLU A 386 4.707 -9.867 7.157 1.00 0.00 C ATOM 490 CD GLU A 386 3.870 -10.300 8.323 1.00 0.00 C ATOM 491 OE1 GLU A 386 3.991 -11.468 8.768 1.00 0.00 O ATOM 492 OE2 GLU A 386 3.055 -9.484 8.812 1.00 0.00 O ATOM 0 H GLU A 386 5.137 -11.868 3.479 1.00 0.00 H new ATOM 0 HA GLU A 386 4.800 -9.095 4.426 1.00 0.00 H new ATOM 0 HB2 GLU A 386 3.256 -10.489 5.724 1.00 0.00 H new ATOM 0 HB3 GLU A 386 4.520 -11.665 6.025 1.00 0.00 H new ATOM 0 HG2 GLU A 386 5.759 -10.045 7.379 1.00 0.00 H new ATOM 0 HG3 GLU A 386 4.591 -8.794 7.005 1.00 0.00 H new ATOM 499 N ASN A 387 7.045 -11.437 4.885 1.00 0.00 N ATOM 500 CA ASN A 387 8.465 -11.665 5.081 1.00 0.00 C ATOM 501 C ASN A 387 9.183 -11.582 3.770 1.00 0.00 C ATOM 502 O ASN A 387 8.606 -11.886 2.733 1.00 0.00 O ATOM 503 CB ASN A 387 8.741 -13.023 5.735 1.00 0.00 C ATOM 504 CG ASN A 387 8.182 -13.134 7.133 1.00 0.00 C ATOM 505 OD1 ASN A 387 8.066 -12.149 7.848 1.00 0.00 O ATOM 506 ND2 ASN A 387 7.827 -14.318 7.527 1.00 0.00 N ATOM 0 H ASN A 387 6.484 -12.286 4.808 1.00 0.00 H new ATOM 0 HA ASN A 387 8.832 -10.889 5.753 1.00 0.00 H new ATOM 0 HB2 ASN A 387 8.313 -13.811 5.116 1.00 0.00 H new ATOM 0 HB3 ASN A 387 9.817 -13.192 5.766 1.00 0.00 H new ATOM 0 HD21 ASN A 387 7.437 -14.449 8.460 1.00 0.00 H new ATOM 0 HD22 ASN A 387 7.938 -15.118 6.904 1.00 0.00 H new ATOM 513 N ASP A 388 10.415 -11.171 3.816 1.00 0.00 N ATOM 514 CA ASP A 388 11.262 -11.038 2.636 1.00 0.00 C ATOM 515 C ASP A 388 11.838 -12.371 2.238 1.00 0.00 C ATOM 516 O ASP A 388 12.159 -13.195 3.102 1.00 0.00 O ATOM 517 CB ASP A 388 12.378 -9.989 2.884 1.00 0.00 C ATOM 518 CG ASP A 388 13.572 -10.096 1.933 1.00 0.00 C ATOM 519 OD1 ASP A 388 13.404 -9.932 0.715 1.00 0.00 O ATOM 520 OD2 ASP A 388 14.721 -10.319 2.418 1.00 0.00 O ATOM 0 H ASP A 388 10.882 -10.910 4.685 1.00 0.00 H new ATOM 0 HA ASP A 388 10.649 -10.685 1.807 1.00 0.00 H new ATOM 0 HB2 ASP A 388 11.948 -8.991 2.796 1.00 0.00 H new ATOM 0 HB3 ASP A 388 12.735 -10.093 3.909 1.00 0.00 H new ATOM 525 N LYS A 389 11.927 -12.597 0.937 1.00 0.00 N ATOM 526 CA LYS A 389 12.470 -13.829 0.409 1.00 0.00 C ATOM 527 C LYS A 389 13.977 -13.901 0.745 1.00 0.00 C ATOM 528 O LYS A 389 14.813 -13.187 0.162 1.00 0.00 O ATOM 529 CB LYS A 389 12.187 -14.010 -1.139 1.00 0.00 C ATOM 530 CG LYS A 389 13.012 -13.132 -2.108 1.00 0.00 C ATOM 531 CD LYS A 389 12.660 -11.656 -2.072 1.00 0.00 C ATOM 532 CE LYS A 389 13.890 -10.810 -2.379 1.00 0.00 C ATOM 533 NZ LYS A 389 14.847 -10.839 -1.242 1.00 0.00 N ATOM 0 H LYS A 389 11.625 -11.933 0.224 1.00 0.00 H new ATOM 0 HA LYS A 389 11.960 -14.666 0.887 1.00 0.00 H new ATOM 0 HB2 LYS A 389 12.361 -15.055 -1.396 1.00 0.00 H new ATOM 0 HB3 LYS A 389 11.130 -13.810 -1.316 1.00 0.00 H new ATOM 0 HG2 LYS A 389 14.070 -13.246 -1.871 1.00 0.00 H new ATOM 0 HG3 LYS A 389 12.871 -13.502 -3.124 1.00 0.00 H new ATOM 0 HD2 LYS A 389 11.875 -11.445 -2.798 1.00 0.00 H new ATOM 0 HD3 LYS A 389 12.266 -11.393 -1.090 1.00 0.00 H new ATOM 0 HE2 LYS A 389 14.377 -11.182 -3.280 1.00 0.00 H new ATOM 0 HE3 LYS A 389 13.589 -9.782 -2.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 389 15.809 -10.659 -1.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 389 14.588 -10.106 -0.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 389 14.814 -11.772 -0.784 1.00 0.00 H new ATOM 547 N ASP A 390 14.307 -14.702 1.708 1.00 0.00 N ATOM 548 CA ASP A 390 15.673 -14.786 2.174 1.00 0.00 C ATOM 549 C ASP A 390 16.327 -16.080 1.762 1.00 0.00 C ATOM 550 O ASP A 390 17.545 -16.245 1.909 1.00 0.00 O ATOM 551 CB ASP A 390 15.755 -14.609 3.701 1.00 0.00 C ATOM 552 CG ASP A 390 15.129 -15.737 4.502 1.00 0.00 C ATOM 553 OD1 ASP A 390 13.902 -15.899 4.473 1.00 0.00 O ATOM 554 OD2 ASP A 390 15.849 -16.446 5.226 1.00 0.00 O ATOM 0 H ASP A 390 13.652 -15.314 2.195 1.00 0.00 H new ATOM 0 HA ASP A 390 16.219 -13.969 1.702 1.00 0.00 H new ATOM 0 HB2 ASP A 390 16.803 -14.516 3.987 1.00 0.00 H new ATOM 0 HB3 ASP A 390 15.266 -13.673 3.972 1.00 0.00 H new ATOM 559 N VAL A 391 15.557 -16.987 1.208 1.00 0.00 N ATOM 560 CA VAL A 391 16.105 -18.258 0.847 1.00 0.00 C ATOM 561 C VAL A 391 15.690 -18.685 -0.578 1.00 0.00 C ATOM 562 O VAL A 391 14.526 -18.533 -0.997 1.00 0.00 O ATOM 563 CB VAL A 391 15.743 -19.342 1.900 1.00 0.00 C ATOM 564 CG1 VAL A 391 14.267 -19.704 1.897 1.00 0.00 C ATOM 565 CG2 VAL A 391 16.608 -20.557 1.753 1.00 0.00 C ATOM 0 H VAL A 391 14.565 -16.865 1.003 1.00 0.00 H new ATOM 0 HA VAL A 391 17.190 -18.153 0.838 1.00 0.00 H new ATOM 0 HB VAL A 391 15.945 -18.901 2.876 1.00 0.00 H new ATOM 0 HG11 VAL A 391 14.078 -20.465 2.654 1.00 0.00 H new ATOM 0 HG12 VAL A 391 13.674 -18.817 2.119 1.00 0.00 H new ATOM 0 HG13 VAL A 391 13.989 -20.090 0.916 1.00 0.00 H new ATOM 0 HG21 VAL A 391 16.329 -21.296 2.504 1.00 0.00 H new ATOM 0 HG22 VAL A 391 16.472 -20.982 0.759 1.00 0.00 H new ATOM 0 HG23 VAL A 391 17.653 -20.278 1.889 1.00 0.00 H new ATOM 575 N LYS A 392 16.667 -19.129 -1.318 1.00 0.00 N ATOM 576 CA LYS A 392 16.510 -19.623 -2.665 1.00 0.00 C ATOM 577 C LYS A 392 16.746 -21.119 -2.649 1.00 0.00 C ATOM 578 O LYS A 392 17.819 -21.566 -2.287 1.00 0.00 O ATOM 579 CB LYS A 392 17.554 -18.941 -3.567 1.00 0.00 C ATOM 580 CG LYS A 392 17.636 -19.448 -5.007 1.00 0.00 C ATOM 581 CD LYS A 392 18.706 -18.674 -5.769 1.00 0.00 C ATOM 582 CE LYS A 392 18.863 -19.133 -7.210 1.00 0.00 C ATOM 583 NZ LYS A 392 19.350 -20.528 -7.318 1.00 0.00 N ATOM 0 H LYS A 392 17.633 -19.160 -0.991 1.00 0.00 H new ATOM 0 HA LYS A 392 15.511 -19.409 -3.044 1.00 0.00 H new ATOM 0 HB2 LYS A 392 17.340 -17.873 -3.592 1.00 0.00 H new ATOM 0 HB3 LYS A 392 18.535 -19.059 -3.106 1.00 0.00 H new ATOM 0 HG2 LYS A 392 17.870 -20.513 -5.014 1.00 0.00 H new ATOM 0 HG3 LYS A 392 16.670 -19.331 -5.499 1.00 0.00 H new ATOM 0 HD2 LYS A 392 18.456 -17.613 -5.757 1.00 0.00 H new ATOM 0 HD3 LYS A 392 19.660 -18.782 -5.254 1.00 0.00 H new ATOM 0 HE2 LYS A 392 17.904 -19.047 -7.720 1.00 0.00 H new ATOM 0 HE3 LYS A 392 19.558 -18.469 -7.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 392 19.439 -20.788 -8.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 392 20.278 -20.608 -6.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 392 18.675 -21.168 -6.853 1.00 0.00 H new ATOM 597 N ILE A 393 15.769 -21.873 -3.019 1.00 0.00 N ATOM 598 CA ILE A 393 15.898 -23.311 -3.035 1.00 0.00 C ATOM 599 C ILE A 393 16.633 -23.749 -4.303 1.00 0.00 C ATOM 600 O ILE A 393 16.237 -23.382 -5.413 1.00 0.00 O ATOM 601 CB ILE A 393 14.496 -24.017 -2.961 1.00 0.00 C ATOM 602 CG1 ILE A 393 13.817 -23.833 -1.588 1.00 0.00 C ATOM 603 CG2 ILE A 393 14.589 -25.493 -3.297 1.00 0.00 C ATOM 604 CD1 ILE A 393 13.290 -22.446 -1.292 1.00 0.00 C ATOM 0 H ILE A 393 14.859 -21.525 -3.319 1.00 0.00 H new ATOM 0 HA ILE A 393 16.470 -23.608 -2.156 1.00 0.00 H new ATOM 0 HB ILE A 393 13.876 -23.528 -3.712 1.00 0.00 H new ATOM 0 HG12 ILE A 393 12.989 -24.538 -1.516 1.00 0.00 H new ATOM 0 HG13 ILE A 393 14.533 -24.102 -0.811 1.00 0.00 H new ATOM 0 HG21 ILE A 393 13.598 -25.944 -3.234 1.00 0.00 H new ATOM 0 HG22 ILE A 393 14.978 -25.612 -4.308 1.00 0.00 H new ATOM 0 HG23 ILE A 393 15.257 -25.986 -2.591 1.00 0.00 H new ATOM 0 HD11 ILE A 393 12.834 -22.434 -0.302 1.00 0.00 H new ATOM 0 HD12 ILE A 393 14.112 -21.730 -1.322 1.00 0.00 H new ATOM 0 HD13 ILE A 393 12.544 -22.173 -2.038 1.00 0.00 H new ATOM 616 N GLU A 394 17.706 -24.494 -4.137 1.00 0.00 N ATOM 617 CA GLU A 394 18.465 -25.004 -5.266 1.00 0.00 C ATOM 618 C GLU A 394 18.123 -26.482 -5.437 1.00 0.00 C ATOM 619 O GLU A 394 17.804 -27.158 -4.452 1.00 0.00 O ATOM 620 CB GLU A 394 19.987 -24.843 -5.060 1.00 0.00 C ATOM 621 CG GLU A 394 20.574 -25.703 -3.973 1.00 0.00 C ATOM 622 CD GLU A 394 22.066 -25.625 -3.876 1.00 0.00 C ATOM 623 OE1 GLU A 394 22.743 -26.116 -4.785 1.00 0.00 O ATOM 624 OE2 GLU A 394 22.594 -25.119 -2.863 1.00 0.00 O ATOM 0 H GLU A 394 18.076 -24.763 -3.225 1.00 0.00 H new ATOM 0 HA GLU A 394 18.199 -24.433 -6.155 1.00 0.00 H new ATOM 0 HB2 GLU A 394 20.492 -25.073 -5.998 1.00 0.00 H new ATOM 0 HB3 GLU A 394 20.200 -23.799 -4.832 1.00 0.00 H new ATOM 0 HG2 GLU A 394 20.142 -25.408 -3.017 1.00 0.00 H new ATOM 0 HG3 GLU A 394 20.285 -26.739 -4.147 1.00 0.00 H new ATOM 631 N PRO A 395 18.145 -27.013 -6.668 1.00 0.00 N ATOM 632 CA PRO A 395 18.454 -26.256 -7.897 1.00 0.00 C ATOM 633 C PRO A 395 17.177 -25.702 -8.529 1.00 0.00 C ATOM 634 O PRO A 395 17.172 -25.244 -9.670 1.00 0.00 O ATOM 635 CB PRO A 395 19.047 -27.344 -8.782 1.00 0.00 C ATOM 636 CG PRO A 395 18.272 -28.573 -8.422 1.00 0.00 C ATOM 637 CD PRO A 395 17.889 -28.436 -6.971 1.00 0.00 C ATOM 0 HA PRO A 395 19.105 -25.397 -7.736 1.00 0.00 H new ATOM 0 HB2 PRO A 395 18.939 -27.100 -9.839 1.00 0.00 H new ATOM 0 HB3 PRO A 395 20.112 -27.475 -8.592 1.00 0.00 H new ATOM 0 HG2 PRO A 395 17.385 -28.668 -9.049 1.00 0.00 H new ATOM 0 HG3 PRO A 395 18.872 -29.469 -8.581 1.00 0.00 H new ATOM 0 HD2 PRO A 395 16.843 -28.697 -6.808 1.00 0.00 H new ATOM 0 HD3 PRO A 395 18.485 -29.093 -6.337 1.00 0.00 H new ATOM 645 N CYS A 396 16.117 -25.789 -7.760 1.00 0.00 N ATOM 646 CA CYS A 396 14.796 -25.351 -8.109 1.00 0.00 C ATOM 647 C CYS A 396 14.766 -23.917 -8.662 1.00 0.00 C ATOM 648 O CYS A 396 14.340 -23.691 -9.803 1.00 0.00 O ATOM 649 CB CYS A 396 13.945 -25.449 -6.861 1.00 0.00 C ATOM 650 SG CYS A 396 12.250 -24.865 -7.040 1.00 0.00 S ATOM 0 H CYS A 396 16.161 -26.190 -6.823 1.00 0.00 H new ATOM 0 HA CYS A 396 14.413 -25.986 -8.908 1.00 0.00 H new ATOM 0 HB2 CYS A 396 13.921 -26.490 -6.538 1.00 0.00 H new ATOM 0 HB3 CYS A 396 14.427 -24.879 -6.067 1.00 0.00 H new ATOM 0 HG CYS A 396 11.557 -25.219 -5.999 1.00 0.00 H new ATOM 655 N GLY A 397 15.217 -22.971 -7.865 1.00 0.00 N ATOM 656 CA GLY A 397 15.193 -21.586 -8.254 1.00 0.00 C ATOM 657 C GLY A 397 13.936 -20.888 -7.777 1.00 0.00 C ATOM 658 O GLY A 397 13.457 -19.940 -8.399 1.00 0.00 O ATOM 0 H GLY A 397 15.606 -23.143 -6.938 1.00 0.00 H new ATOM 0 HA2 GLY A 397 16.067 -21.079 -7.846 1.00 0.00 H new ATOM 0 HA3 GLY A 397 15.260 -21.512 -9.339 1.00 0.00 H new ATOM 662 N HIS A 398 13.372 -21.375 -6.690 1.00 0.00 N ATOM 663 CA HIS A 398 12.204 -20.734 -6.111 1.00 0.00 C ATOM 664 C HIS A 398 12.602 -19.930 -4.907 1.00 0.00 C ATOM 665 O HIS A 398 13.406 -20.388 -4.078 1.00 0.00 O ATOM 666 CB HIS A 398 11.051 -21.729 -5.805 1.00 0.00 C ATOM 667 CG HIS A 398 10.409 -22.287 -7.054 1.00 0.00 C ATOM 668 ND1 HIS A 398 9.456 -23.303 -7.084 1.00 0.00 N ATOM 669 CD2 HIS A 398 10.612 -21.944 -8.346 1.00 0.00 C ATOM 670 CE1 HIS A 398 9.140 -23.521 -8.381 1.00 0.00 C ATOM 671 NE2 HIS A 398 9.814 -22.725 -9.172 1.00 0.00 N ATOM 0 H HIS A 398 13.698 -22.204 -6.193 1.00 0.00 H new ATOM 0 HA HIS A 398 11.797 -20.053 -6.859 1.00 0.00 H new ATOM 0 HB2 HIS A 398 11.438 -22.551 -5.203 1.00 0.00 H new ATOM 0 HB3 HIS A 398 10.292 -21.225 -5.207 1.00 0.00 H new ATOM 0 HD1 HIS A 398 9.068 -23.792 -6.277 1.00 0.00 H new ATOM 0 HD2 HIS A 398 11.293 -21.177 -8.685 1.00 0.00 H new ATOM 0 HE1 HIS A 398 8.425 -24.256 -8.720 1.00 0.00 H new ATOM 679 N LEU A 399 12.080 -18.732 -4.835 1.00 0.00 N ATOM 680 CA LEU A 399 12.441 -17.779 -3.803 1.00 0.00 C ATOM 681 C LEU A 399 11.322 -17.693 -2.772 1.00 0.00 C ATOM 682 O LEU A 399 10.144 -17.633 -3.140 1.00 0.00 O ATOM 683 CB LEU A 399 12.665 -16.359 -4.408 1.00 0.00 C ATOM 684 CG LEU A 399 13.639 -16.194 -5.614 1.00 0.00 C ATOM 685 CD1 LEU A 399 14.968 -16.886 -5.390 1.00 0.00 C ATOM 686 CD2 LEU A 399 13.004 -16.610 -6.941 1.00 0.00 C ATOM 0 H LEU A 399 11.385 -18.382 -5.495 1.00 0.00 H new ATOM 0 HA LEU A 399 13.366 -18.120 -3.337 1.00 0.00 H new ATOM 0 HB2 LEU A 399 11.692 -15.976 -4.716 1.00 0.00 H new ATOM 0 HB3 LEU A 399 13.022 -15.713 -3.606 1.00 0.00 H new ATOM 0 HG LEU A 399 13.847 -15.126 -5.682 1.00 0.00 H new ATOM 0 HD11 LEU A 399 15.606 -16.738 -6.261 1.00 0.00 H new ATOM 0 HD12 LEU A 399 15.453 -16.466 -4.509 1.00 0.00 H new ATOM 0 HD13 LEU A 399 14.802 -17.953 -5.239 1.00 0.00 H new ATOM 0 HD21 LEU A 399 13.725 -16.475 -7.747 1.00 0.00 H new ATOM 0 HD22 LEU A 399 12.708 -17.658 -6.890 1.00 0.00 H new ATOM 0 HD23 LEU A 399 12.126 -15.994 -7.133 1.00 0.00 H new ATOM 698 N MET A 400 11.681 -17.695 -1.501 1.00 0.00 N ATOM 699 CA MET A 400 10.710 -17.595 -0.407 1.00 0.00 C ATOM 700 C MET A 400 11.447 -17.270 0.881 1.00 0.00 C ATOM 701 O MET A 400 12.650 -17.001 0.847 1.00 0.00 O ATOM 702 CB MET A 400 9.935 -18.912 -0.267 1.00 0.00 C ATOM 703 CG MET A 400 10.797 -20.107 0.105 1.00 0.00 C ATOM 704 SD MET A 400 9.927 -21.668 -0.083 1.00 0.00 S ATOM 705 CE MET A 400 9.702 -21.695 -1.868 1.00 0.00 C ATOM 0 H MET A 400 12.650 -17.766 -1.190 1.00 0.00 H new ATOM 0 HA MET A 400 9.994 -16.801 -0.622 1.00 0.00 H new ATOM 0 HB2 MET A 400 9.162 -18.786 0.491 1.00 0.00 H new ATOM 0 HB3 MET A 400 9.428 -19.123 -1.208 1.00 0.00 H new ATOM 0 HG2 MET A 400 11.690 -20.115 -0.520 1.00 0.00 H new ATOM 0 HG3 MET A 400 11.131 -20.003 1.137 1.00 0.00 H new ATOM 0 HE1 MET A 400 8.644 -21.819 -2.100 1.00 0.00 H new ATOM 0 HE2 MET A 400 10.059 -20.757 -2.294 1.00 0.00 H new ATOM 0 HE3 MET A 400 10.267 -22.525 -2.293 1.00 0.00 H new ATOM 715 N CYS A 401 10.753 -17.257 1.998 1.00 0.00 N ATOM 716 CA CYS A 401 11.407 -17.011 3.251 1.00 0.00 C ATOM 717 C CYS A 401 11.661 -18.320 3.987 1.00 0.00 C ATOM 718 O CYS A 401 10.854 -19.275 3.881 1.00 0.00 O ATOM 719 CB CYS A 401 10.612 -16.007 4.125 1.00 0.00 C ATOM 720 SG CYS A 401 8.871 -16.469 4.516 1.00 0.00 S ATOM 0 H CYS A 401 9.747 -17.413 2.058 1.00 0.00 H new ATOM 0 HA CYS A 401 12.372 -16.550 3.042 1.00 0.00 H new ATOM 0 HB2 CYS A 401 11.149 -15.870 5.064 1.00 0.00 H new ATOM 0 HB3 CYS A 401 10.605 -15.042 3.618 1.00 0.00 H new ATOM 0 HG CYS A 401 8.082 -16.007 3.592 1.00 0.00 H new ATOM 725 N THR A 402 12.769 -18.376 4.716 1.00 0.00 N ATOM 726 CA THR A 402 13.144 -19.544 5.494 1.00 0.00 C ATOM 727 C THR A 402 12.048 -19.885 6.528 1.00 0.00 C ATOM 728 O THR A 402 11.862 -21.049 6.885 1.00 0.00 O ATOM 729 CB THR A 402 14.529 -19.335 6.184 1.00 0.00 C ATOM 730 OG1 THR A 402 15.514 -19.022 5.184 1.00 0.00 O ATOM 731 CG2 THR A 402 14.982 -20.585 6.933 1.00 0.00 C ATOM 0 H THR A 402 13.435 -17.606 4.783 1.00 0.00 H new ATOM 0 HA THR A 402 13.239 -20.391 4.814 1.00 0.00 H new ATOM 0 HB THR A 402 14.424 -18.520 6.900 1.00 0.00 H new ATOM 0 HG1 THR A 402 15.889 -18.134 5.361 1.00 0.00 H new ATOM 0 HG21 THR A 402 15.950 -20.399 7.399 1.00 0.00 H new ATOM 0 HG22 THR A 402 14.250 -20.834 7.702 1.00 0.00 H new ATOM 0 HG23 THR A 402 15.070 -21.416 6.234 1.00 0.00 H new ATOM 739 N SER A 403 11.300 -18.872 6.958 1.00 0.00 N ATOM 740 CA SER A 403 10.195 -19.059 7.878 1.00 0.00 C ATOM 741 C SER A 403 9.182 -20.067 7.305 1.00 0.00 C ATOM 742 O SER A 403 8.888 -21.091 7.944 1.00 0.00 O ATOM 743 CB SER A 403 9.520 -17.715 8.171 1.00 0.00 C ATOM 744 OG SER A 403 8.421 -17.864 9.059 1.00 0.00 O ATOM 0 H SER A 403 11.447 -17.903 6.676 1.00 0.00 H new ATOM 0 HA SER A 403 10.581 -19.462 8.814 1.00 0.00 H new ATOM 0 HB2 SER A 403 10.248 -17.029 8.604 1.00 0.00 H new ATOM 0 HB3 SER A 403 9.177 -17.269 7.238 1.00 0.00 H new ATOM 0 HG SER A 403 8.014 -16.988 9.226 1.00 0.00 H new ATOM 750 N CYS A 404 8.698 -19.809 6.094 1.00 0.00 N ATOM 751 CA CYS A 404 7.741 -20.694 5.447 1.00 0.00 C ATOM 752 C CYS A 404 8.389 -22.049 5.154 1.00 0.00 C ATOM 753 O CYS A 404 7.798 -23.103 5.382 1.00 0.00 O ATOM 754 CB CYS A 404 7.271 -20.081 4.126 1.00 0.00 C ATOM 755 SG CYS A 404 6.579 -18.381 4.231 1.00 0.00 S ATOM 0 H CYS A 404 8.955 -18.991 5.541 1.00 0.00 H new ATOM 0 HA CYS A 404 6.892 -20.829 6.117 1.00 0.00 H new ATOM 0 HB2 CYS A 404 8.113 -20.068 3.434 1.00 0.00 H new ATOM 0 HB3 CYS A 404 6.514 -20.735 3.694 1.00 0.00 H new ATOM 0 HG CYS A 404 7.469 -17.524 3.827 1.00 0.00 H new ATOM 760 N LEU A 405 9.627 -21.996 4.689 1.00 0.00 N ATOM 761 CA LEU A 405 10.352 -23.179 4.281 1.00 0.00 C ATOM 762 C LEU A 405 10.568 -24.162 5.439 1.00 0.00 C ATOM 763 O LEU A 405 10.416 -25.371 5.262 1.00 0.00 O ATOM 764 CB LEU A 405 11.692 -22.788 3.658 1.00 0.00 C ATOM 765 CG LEU A 405 12.520 -23.932 3.069 1.00 0.00 C ATOM 766 CD1 LEU A 405 11.781 -24.614 1.923 1.00 0.00 C ATOM 767 CD2 LEU A 405 13.876 -23.433 2.615 1.00 0.00 C ATOM 0 H LEU A 405 10.154 -21.129 4.585 1.00 0.00 H new ATOM 0 HA LEU A 405 9.742 -23.691 3.537 1.00 0.00 H new ATOM 0 HB2 LEU A 405 11.504 -22.059 2.870 1.00 0.00 H new ATOM 0 HB3 LEU A 405 12.291 -22.287 4.419 1.00 0.00 H new ATOM 0 HG LEU A 405 12.674 -24.673 3.853 1.00 0.00 H new ATOM 0 HD11 LEU A 405 12.394 -25.422 1.525 1.00 0.00 H new ATOM 0 HD12 LEU A 405 10.838 -25.020 2.289 1.00 0.00 H new ATOM 0 HD13 LEU A 405 11.582 -23.888 1.135 1.00 0.00 H new ATOM 0 HD21 LEU A 405 14.448 -24.262 2.200 1.00 0.00 H new ATOM 0 HD22 LEU A 405 13.745 -22.665 1.853 1.00 0.00 H new ATOM 0 HD23 LEU A 405 14.412 -23.012 3.466 1.00 0.00 H new ATOM 779 N THR A 406 10.855 -23.646 6.628 1.00 0.00 N ATOM 780 CA THR A 406 11.140 -24.507 7.764 1.00 0.00 C ATOM 781 C THR A 406 9.859 -25.149 8.196 1.00 0.00 C ATOM 782 O THR A 406 9.801 -26.345 8.399 1.00 0.00 O ATOM 783 CB THR A 406 11.726 -23.731 8.955 1.00 0.00 C ATOM 784 OG1 THR A 406 12.839 -22.930 8.520 1.00 0.00 O ATOM 785 CG2 THR A 406 12.214 -24.699 10.022 1.00 0.00 C ATOM 0 H THR A 406 10.896 -22.647 6.828 1.00 0.00 H new ATOM 0 HA THR A 406 11.880 -25.244 7.453 1.00 0.00 H new ATOM 0 HB THR A 406 10.945 -23.091 9.366 1.00 0.00 H new ATOM 0 HG1 THR A 406 12.508 -22.092 8.134 1.00 0.00 H new ATOM 0 HG21 THR A 406 12.627 -24.138 10.861 1.00 0.00 H new ATOM 0 HG22 THR A 406 11.380 -25.309 10.369 1.00 0.00 H new ATOM 0 HG23 THR A 406 12.985 -25.345 9.602 1.00 0.00 H new ATOM 793 N SER A 407 8.823 -24.334 8.251 1.00 0.00 N ATOM 794 CA SER A 407 7.511 -24.734 8.608 1.00 0.00 C ATOM 795 C SER A 407 7.040 -25.911 7.751 1.00 0.00 C ATOM 796 O SER A 407 6.487 -26.901 8.255 1.00 0.00 O ATOM 797 CB SER A 407 6.637 -23.539 8.371 1.00 0.00 C ATOM 798 OG SER A 407 7.002 -22.454 9.211 1.00 0.00 O ATOM 0 H SER A 407 8.895 -23.339 8.036 1.00 0.00 H new ATOM 0 HA SER A 407 7.474 -25.066 9.646 1.00 0.00 H new ATOM 0 HB2 SER A 407 6.711 -23.234 7.327 1.00 0.00 H new ATOM 0 HB3 SER A 407 5.596 -23.806 8.552 1.00 0.00 H new ATOM 0 HG SER A 407 7.568 -21.829 8.711 1.00 0.00 H new ATOM 804 N TRP A 408 7.285 -25.796 6.469 1.00 0.00 N ATOM 805 CA TRP A 408 6.950 -26.811 5.528 1.00 0.00 C ATOM 806 C TRP A 408 7.806 -28.065 5.730 1.00 0.00 C ATOM 807 O TRP A 408 7.286 -29.176 5.732 1.00 0.00 O ATOM 808 CB TRP A 408 7.063 -26.244 4.118 1.00 0.00 C ATOM 809 CG TRP A 408 6.890 -27.247 3.022 1.00 0.00 C ATOM 810 CD1 TRP A 408 7.789 -27.527 2.054 1.00 0.00 C ATOM 811 CD2 TRP A 408 5.772 -28.123 2.797 1.00 0.00 C ATOM 812 NE1 TRP A 408 7.304 -28.495 1.228 1.00 0.00 N ATOM 813 CE2 TRP A 408 6.076 -28.886 1.657 1.00 0.00 C ATOM 814 CE3 TRP A 408 4.550 -28.335 3.439 1.00 0.00 C ATOM 815 CZ2 TRP A 408 5.212 -29.839 1.142 1.00 0.00 C ATOM 816 CZ3 TRP A 408 3.691 -29.287 2.927 1.00 0.00 C ATOM 817 CH2 TRP A 408 4.028 -30.026 1.791 1.00 0.00 C ATOM 0 H TRP A 408 7.730 -24.978 6.054 1.00 0.00 H new ATOM 0 HA TRP A 408 5.919 -27.127 5.685 1.00 0.00 H new ATOM 0 HB2 TRP A 408 6.315 -25.461 3.996 1.00 0.00 H new ATOM 0 HB3 TRP A 408 8.039 -25.772 4.009 1.00 0.00 H new ATOM 0 HD1 TRP A 408 8.753 -27.052 1.950 1.00 0.00 H new ATOM 0 HE1 TRP A 408 7.789 -28.869 0.412 1.00 0.00 H new ATOM 0 HE3 TRP A 408 4.283 -27.766 4.317 1.00 0.00 H new ATOM 0 HZ2 TRP A 408 5.466 -30.411 0.262 1.00 0.00 H new ATOM 0 HZ3 TRP A 408 2.743 -29.463 3.413 1.00 0.00 H new ATOM 0 HH2 TRP A 408 3.333 -30.764 1.417 1.00 0.00 H new ATOM 828 N GLN A 409 9.101 -27.884 5.954 1.00 0.00 N ATOM 829 CA GLN A 409 10.018 -29.024 6.175 1.00 0.00 C ATOM 830 C GLN A 409 9.684 -29.749 7.454 1.00 0.00 C ATOM 831 O GLN A 409 9.791 -30.976 7.529 1.00 0.00 O ATOM 832 CB GLN A 409 11.487 -28.605 6.168 1.00 0.00 C ATOM 833 CG GLN A 409 11.995 -28.106 4.828 1.00 0.00 C ATOM 834 CD GLN A 409 13.460 -27.720 4.871 1.00 0.00 C ATOM 835 OE1 GLN A 409 13.836 -26.784 4.054 1.00 0.00 O flip ATOM 836 NE2 GLN A 409 14.249 -28.273 5.638 1.00 0.00 N flip ATOM 0 H GLN A 409 9.550 -26.969 5.990 1.00 0.00 H new ATOM 0 HA GLN A 409 9.873 -29.705 5.336 1.00 0.00 H new ATOM 0 HB2 GLN A 409 11.631 -27.821 6.911 1.00 0.00 H new ATOM 0 HB3 GLN A 409 12.095 -29.455 6.479 1.00 0.00 H new ATOM 0 HG2 GLN A 409 11.849 -28.881 4.076 1.00 0.00 H new ATOM 0 HG3 GLN A 409 11.404 -27.244 4.517 1.00 0.00 H new ATOM 0 HE21 GLN A 409 13.920 -29.005 6.267 1.00 0.00 H new ATOM 0 HE22 GLN A 409 15.231 -27.999 5.644 1.00 0.00 H new ATOM 845 N GLU A 410 9.233 -29.000 8.432 1.00 0.00 N ATOM 846 CA GLU A 410 8.831 -29.545 9.696 1.00 0.00 C ATOM 847 C GLU A 410 7.626 -30.470 9.563 1.00 0.00 C ATOM 848 O GLU A 410 7.427 -31.356 10.397 1.00 0.00 O ATOM 849 CB GLU A 410 8.578 -28.443 10.722 1.00 0.00 C ATOM 850 CG GLU A 410 9.823 -27.723 11.166 1.00 0.00 C ATOM 851 CD GLU A 410 9.553 -26.763 12.280 1.00 0.00 C ATOM 852 OE1 GLU A 410 9.212 -25.598 12.023 1.00 0.00 O ATOM 853 OE2 GLU A 410 9.697 -27.158 13.448 1.00 0.00 O ATOM 0 H GLU A 410 9.136 -27.987 8.367 1.00 0.00 H new ATOM 0 HA GLU A 410 9.660 -30.152 10.060 1.00 0.00 H new ATOM 0 HB2 GLU A 410 7.883 -27.718 10.298 1.00 0.00 H new ATOM 0 HB3 GLU A 410 8.091 -28.878 11.595 1.00 0.00 H new ATOM 0 HG2 GLU A 410 10.567 -28.452 11.489 1.00 0.00 H new ATOM 0 HG3 GLU A 410 10.251 -27.185 10.320 1.00 0.00 H new ATOM 860 N SER A 411 6.849 -30.298 8.510 1.00 0.00 N ATOM 861 CA SER A 411 5.702 -31.136 8.309 1.00 0.00 C ATOM 862 C SER A 411 5.930 -32.108 7.123 1.00 0.00 C ATOM 863 O SER A 411 5.190 -33.089 6.971 1.00 0.00 O ATOM 864 CB SER A 411 4.475 -30.240 8.059 1.00 0.00 C ATOM 865 OG SER A 411 3.259 -30.971 8.050 1.00 0.00 O ATOM 0 H SER A 411 6.996 -29.590 7.791 1.00 0.00 H new ATOM 0 HA SER A 411 5.533 -31.744 9.198 1.00 0.00 H new ATOM 0 HB2 SER A 411 4.427 -29.472 8.831 1.00 0.00 H new ATOM 0 HB3 SER A 411 4.593 -29.726 7.105 1.00 0.00 H new ATOM 0 HG SER A 411 2.511 -30.359 7.889 1.00 0.00 H new ATOM 871 N GLU A 412 6.996 -31.878 6.340 1.00 0.00 N ATOM 872 CA GLU A 412 7.335 -32.711 5.199 1.00 0.00 C ATOM 873 C GLU A 412 8.589 -32.179 4.506 1.00 0.00 C ATOM 874 O GLU A 412 9.679 -32.735 4.647 1.00 0.00 O ATOM 875 CB GLU A 412 6.185 -32.786 4.180 1.00 0.00 C ATOM 876 CG GLU A 412 6.447 -33.787 3.096 1.00 0.00 C ATOM 877 CD GLU A 412 5.409 -33.781 2.014 1.00 0.00 C ATOM 878 OE1 GLU A 412 4.258 -34.214 2.259 1.00 0.00 O ATOM 879 OE2 GLU A 412 5.721 -33.340 0.895 1.00 0.00 O ATOM 0 H GLU A 412 7.643 -31.104 6.490 1.00 0.00 H new ATOM 0 HA GLU A 412 7.520 -33.716 5.579 1.00 0.00 H new ATOM 0 HB2 GLU A 412 5.262 -33.047 4.697 1.00 0.00 H new ATOM 0 HB3 GLU A 412 6.033 -31.803 3.734 1.00 0.00 H new ATOM 0 HG2 GLU A 412 7.423 -33.585 2.654 1.00 0.00 H new ATOM 0 HG3 GLU A 412 6.496 -34.783 3.536 1.00 0.00 H new ATOM 886 N GLY A 413 8.418 -31.099 3.779 1.00 0.00 N ATOM 887 CA GLY A 413 9.506 -30.486 3.058 1.00 0.00 C ATOM 888 C GLY A 413 9.950 -31.261 1.846 1.00 0.00 C ATOM 889 O GLY A 413 11.114 -31.158 1.446 1.00 0.00 O ATOM 0 H GLY A 413 7.522 -30.623 3.672 1.00 0.00 H new ATOM 0 HA2 GLY A 413 9.204 -29.486 2.747 1.00 0.00 H new ATOM 0 HA3 GLY A 413 10.354 -30.368 3.732 1.00 0.00 H new ATOM 893 N GLN A 414 9.063 -32.026 1.239 1.00 0.00 N ATOM 894 CA GLN A 414 9.468 -32.772 0.083 1.00 0.00 C ATOM 895 C GLN A 414 9.126 -31.995 -1.161 1.00 0.00 C ATOM 896 O GLN A 414 8.070 -32.184 -1.791 1.00 0.00 O ATOM 897 CB GLN A 414 8.931 -34.199 0.068 1.00 0.00 C ATOM 898 CG GLN A 414 9.474 -35.042 -1.079 1.00 0.00 C ATOM 899 CD GLN A 414 9.059 -36.495 -1.008 1.00 0.00 C ATOM 900 OE1 GLN A 414 8.920 -37.021 0.177 1.00 0.00 O flip ATOM 901 NE2 GLN A 414 8.902 -37.152 -2.027 1.00 0.00 N flip ATOM 0 H GLN A 414 8.090 -32.140 1.522 1.00 0.00 H new ATOM 0 HA GLN A 414 10.550 -32.898 0.120 1.00 0.00 H new ATOM 0 HB2 GLN A 414 9.180 -34.682 1.013 1.00 0.00 H new ATOM 0 HB3 GLN A 414 7.843 -34.169 0.003 1.00 0.00 H new ATOM 0 HG2 GLN A 414 9.131 -34.620 -2.024 1.00 0.00 H new ATOM 0 HG3 GLN A 414 10.562 -34.983 -1.080 1.00 0.00 H new ATOM 0 HE21 GLN A 414 9.018 -36.712 -2.940 1.00 0.00 H new ATOM 0 HE22 GLN A 414 8.655 -38.140 -1.964 1.00 0.00 H new ATOM 910 N GLY A 415 9.995 -31.071 -1.452 1.00 0.00 N ATOM 911 CA GLY A 415 9.808 -30.170 -2.534 1.00 0.00 C ATOM 912 C GLY A 415 9.370 -28.836 -2.000 1.00 0.00 C ATOM 913 O GLY A 415 8.971 -28.766 -0.841 1.00 0.00 O ATOM 0 H GLY A 415 10.862 -30.926 -0.934 1.00 0.00 H new ATOM 0 HA2 GLY A 415 10.735 -30.062 -3.097 1.00 0.00 H new ATOM 0 HA3 GLY A 415 9.060 -30.562 -3.223 1.00 0.00 H new ATOM 917 N CYS A 416 9.491 -27.772 -2.792 1.00 0.00 N ATOM 918 CA CYS A 416 9.067 -26.437 -2.369 1.00 0.00 C ATOM 919 C CYS A 416 7.585 -26.467 -1.921 1.00 0.00 C ATOM 920 O CYS A 416 6.801 -27.225 -2.454 1.00 0.00 O ATOM 921 CB CYS A 416 9.162 -25.461 -3.531 1.00 0.00 C ATOM 922 SG CYS A 416 10.591 -25.650 -4.658 1.00 0.00 S ATOM 0 H CYS A 416 9.881 -27.808 -3.734 1.00 0.00 H new ATOM 0 HA CYS A 416 9.715 -26.126 -1.550 1.00 0.00 H new ATOM 0 HB2 CYS A 416 8.250 -25.548 -4.122 1.00 0.00 H new ATOM 0 HB3 CYS A 416 9.183 -24.450 -3.124 1.00 0.00 H new ATOM 0 HG CYS A 416 10.189 -26.151 -5.788 1.00 0.00 H new ATOM 927 N PRO A 417 7.200 -25.631 -0.966 1.00 0.00 N ATOM 928 CA PRO A 417 5.807 -25.572 -0.457 1.00 0.00 C ATOM 929 C PRO A 417 4.746 -25.331 -1.561 1.00 0.00 C ATOM 930 O PRO A 417 3.615 -25.793 -1.449 1.00 0.00 O ATOM 931 CB PRO A 417 5.822 -24.393 0.527 1.00 0.00 C ATOM 932 CG PRO A 417 7.144 -23.716 0.333 1.00 0.00 C ATOM 933 CD PRO A 417 8.082 -24.715 -0.256 1.00 0.00 C ATOM 0 HA PRO A 417 5.523 -26.525 -0.010 1.00 0.00 H new ATOM 0 HB2 PRO A 417 4.999 -23.707 0.328 1.00 0.00 H new ATOM 0 HB3 PRO A 417 5.707 -24.739 1.554 1.00 0.00 H new ATOM 0 HG2 PRO A 417 7.039 -22.854 -0.326 1.00 0.00 H new ATOM 0 HG3 PRO A 417 7.527 -23.345 1.284 1.00 0.00 H new ATOM 0 HD2 PRO A 417 8.799 -24.245 -0.929 1.00 0.00 H new ATOM 0 HD3 PRO A 417 8.658 -25.228 0.514 1.00 0.00 H new ATOM 941 N PHE A 418 5.137 -24.638 -2.620 1.00 0.00 N ATOM 942 CA PHE A 418 4.232 -24.306 -3.723 1.00 0.00 C ATOM 943 C PHE A 418 4.060 -25.488 -4.688 1.00 0.00 C ATOM 944 O PHE A 418 3.011 -26.121 -4.779 1.00 0.00 O ATOM 945 CB PHE A 418 4.805 -23.150 -4.566 1.00 0.00 C ATOM 946 CG PHE A 418 5.023 -21.835 -3.894 1.00 0.00 C ATOM 947 CD1 PHE A 418 6.179 -21.581 -3.176 1.00 0.00 C ATOM 948 CD2 PHE A 418 4.102 -20.823 -4.045 1.00 0.00 C ATOM 949 CE1 PHE A 418 6.396 -20.342 -2.629 1.00 0.00 C ATOM 950 CE2 PHE A 418 4.311 -19.589 -3.488 1.00 0.00 C ATOM 951 CZ PHE A 418 5.461 -19.348 -2.784 1.00 0.00 C ATOM 0 H PHE A 418 6.087 -24.288 -2.744 1.00 0.00 H new ATOM 0 HA PHE A 418 3.280 -24.039 -3.265 1.00 0.00 H new ATOM 0 HB2 PHE A 418 5.760 -23.478 -4.977 1.00 0.00 H new ATOM 0 HB3 PHE A 418 4.134 -22.987 -5.409 1.00 0.00 H new ATOM 0 HD1 PHE A 418 6.913 -22.362 -3.046 1.00 0.00 H new ATOM 0 HD2 PHE A 418 3.201 -21.005 -4.611 1.00 0.00 H new ATOM 0 HE1 PHE A 418 7.303 -20.148 -2.076 1.00 0.00 H new ATOM 0 HE2 PHE A 418 3.572 -18.810 -3.603 1.00 0.00 H new ATOM 0 HZ PHE A 418 5.633 -18.374 -2.350 1.00 0.00 H new ATOM 961 N CYS A 419 5.127 -25.750 -5.373 1.00 0.00 N ATOM 962 CA CYS A 419 5.222 -26.645 -6.491 1.00 0.00 C ATOM 963 C CYS A 419 5.624 -28.060 -6.102 1.00 0.00 C ATOM 964 O CYS A 419 5.359 -29.016 -6.834 1.00 0.00 O ATOM 965 CB CYS A 419 6.311 -26.019 -7.298 1.00 0.00 C ATOM 966 SG CYS A 419 7.510 -25.190 -6.170 1.00 0.00 S ATOM 0 H CYS A 419 6.022 -25.314 -5.152 1.00 0.00 H new ATOM 0 HA CYS A 419 4.266 -26.761 -7.001 1.00 0.00 H new ATOM 0 HB2 CYS A 419 6.820 -26.777 -7.893 1.00 0.00 H new ATOM 0 HB3 CYS A 419 5.891 -25.295 -7.996 1.00 0.00 H new ATOM 0 HG CYS A 419 8.722 -25.423 -6.578 1.00 0.00 H new ATOM 971 N ARG A 420 6.270 -28.177 -4.955 1.00 0.00 N ATOM 972 CA ARG A 420 6.825 -29.438 -4.456 1.00 0.00 C ATOM 973 C ARG A 420 7.971 -29.969 -5.322 1.00 0.00 C ATOM 974 O ARG A 420 8.280 -31.159 -5.297 1.00 0.00 O ATOM 975 CB ARG A 420 5.759 -30.518 -4.204 1.00 0.00 C ATOM 976 CG ARG A 420 5.143 -30.510 -2.803 1.00 0.00 C ATOM 977 CD ARG A 420 4.326 -29.267 -2.491 1.00 0.00 C ATOM 978 NE ARG A 420 3.105 -29.173 -3.309 1.00 0.00 N ATOM 979 CZ ARG A 420 1.931 -28.645 -2.890 1.00 0.00 C ATOM 980 NH1 ARG A 420 1.820 -28.144 -1.663 1.00 0.00 N ATOM 981 NH2 ARG A 420 0.882 -28.611 -3.711 1.00 0.00 N ATOM 0 H ARG A 420 6.430 -27.389 -4.328 1.00 0.00 H new ATOM 0 HA ARG A 420 7.249 -29.191 -3.483 1.00 0.00 H new ATOM 0 HB2 ARG A 420 4.960 -30.395 -4.936 1.00 0.00 H new ATOM 0 HB3 ARG A 420 6.206 -31.496 -4.381 1.00 0.00 H new ATOM 0 HG2 ARG A 420 4.506 -31.387 -2.693 1.00 0.00 H new ATOM 0 HG3 ARG A 420 5.941 -30.601 -2.066 1.00 0.00 H new ATOM 0 HD2 ARG A 420 4.053 -29.271 -1.436 1.00 0.00 H new ATOM 0 HD3 ARG A 420 4.940 -28.382 -2.658 1.00 0.00 H new ATOM 0 HE ARG A 420 3.147 -29.533 -4.263 1.00 0.00 H new ATOM 0 HH11 ARG A 420 2.622 -28.156 -1.033 1.00 0.00 H new ATOM 0 HH12 ARG A 420 0.933 -27.747 -1.352 1.00 0.00 H new ATOM 0 HH21 ARG A 420 0.963 -28.983 -4.657 1.00 0.00 H new ATOM 0 HH22 ARG A 420 -0.002 -28.213 -3.393 1.00 0.00 H new ATOM 995 N CYS A 421 8.639 -29.077 -6.027 1.00 0.00 N ATOM 996 CA CYS A 421 9.761 -29.458 -6.861 1.00 0.00 C ATOM 997 C CYS A 421 11.082 -29.522 -6.053 1.00 0.00 C ATOM 998 O CYS A 421 11.155 -29.014 -4.931 1.00 0.00 O ATOM 999 CB CYS A 421 9.873 -28.483 -8.024 1.00 0.00 C ATOM 1000 SG CYS A 421 9.927 -26.740 -7.499 1.00 0.00 S ATOM 0 H CYS A 421 8.423 -28.080 -6.038 1.00 0.00 H new ATOM 0 HA CYS A 421 9.585 -30.462 -7.248 1.00 0.00 H new ATOM 0 HB2 CYS A 421 10.773 -28.711 -8.595 1.00 0.00 H new ATOM 0 HB3 CYS A 421 9.025 -28.628 -8.693 1.00 0.00 H new ATOM 0 HG CYS A 421 11.164 -26.344 -7.436 1.00 0.00 H new ATOM 1005 N GLU A 422 12.089 -30.100 -6.687 1.00 0.00 N ATOM 1006 CA GLU A 422 13.436 -30.414 -6.158 1.00 0.00 C ATOM 1007 C GLU A 422 14.033 -29.432 -5.134 1.00 0.00 C ATOM 1008 O GLU A 422 14.364 -28.285 -5.456 1.00 0.00 O ATOM 1009 CB GLU A 422 14.463 -30.560 -7.303 1.00 0.00 C ATOM 1010 CG GLU A 422 14.130 -31.591 -8.374 1.00 0.00 C ATOM 1011 CD GLU A 422 13.094 -31.112 -9.375 1.00 0.00 C ATOM 1012 OE1 GLU A 422 11.886 -31.257 -9.119 1.00 0.00 O ATOM 1013 OE2 GLU A 422 13.474 -30.591 -10.440 1.00 0.00 O ATOM 0 H GLU A 422 11.994 -30.390 -7.660 1.00 0.00 H new ATOM 0 HA GLU A 422 13.259 -31.347 -5.623 1.00 0.00 H new ATOM 0 HB2 GLU A 422 14.579 -29.589 -7.785 1.00 0.00 H new ATOM 0 HB3 GLU A 422 15.428 -30.817 -6.867 1.00 0.00 H new ATOM 0 HG2 GLU A 422 15.043 -31.857 -8.907 1.00 0.00 H new ATOM 0 HG3 GLU A 422 13.766 -32.499 -7.893 1.00 0.00 H new ATOM 1020 N ILE A 423 14.192 -29.922 -3.921 1.00 0.00 N ATOM 1021 CA ILE A 423 14.945 -29.237 -2.883 1.00 0.00 C ATOM 1022 C ILE A 423 16.228 -30.023 -2.660 1.00 0.00 C ATOM 1023 O ILE A 423 16.187 -31.180 -2.212 1.00 0.00 O ATOM 1024 CB ILE A 423 14.205 -29.131 -1.506 1.00 0.00 C ATOM 1025 CG1 ILE A 423 12.939 -28.278 -1.608 1.00 0.00 C ATOM 1026 CG2 ILE A 423 15.143 -28.553 -0.431 1.00 0.00 C ATOM 1027 CD1 ILE A 423 12.215 -28.100 -0.282 1.00 0.00 C ATOM 0 H ILE A 423 13.800 -30.815 -3.623 1.00 0.00 H new ATOM 0 HA ILE A 423 15.108 -28.216 -3.229 1.00 0.00 H new ATOM 0 HB ILE A 423 13.909 -30.140 -1.218 1.00 0.00 H new ATOM 0 HG12 ILE A 423 13.203 -27.297 -2.003 1.00 0.00 H new ATOM 0 HG13 ILE A 423 12.258 -28.737 -2.325 1.00 0.00 H new ATOM 0 HG21 ILE A 423 14.611 -28.487 0.518 1.00 0.00 H new ATOM 0 HG22 ILE A 423 16.010 -29.204 -0.317 1.00 0.00 H new ATOM 0 HG23 ILE A 423 15.473 -27.559 -0.732 1.00 0.00 H new ATOM 0 HD11 ILE A 423 11.328 -27.485 -0.432 1.00 0.00 H new ATOM 0 HD12 ILE A 423 11.919 -29.075 0.105 1.00 0.00 H new ATOM 0 HD13 ILE A 423 12.878 -27.612 0.432 1.00 0.00 H new ATOM 1039 N LYS A 424 17.338 -29.447 -3.011 1.00 0.00 N ATOM 1040 CA LYS A 424 18.614 -30.079 -2.791 1.00 0.00 C ATOM 1041 C LYS A 424 19.345 -29.266 -1.727 1.00 0.00 C ATOM 1042 O LYS A 424 19.856 -29.809 -0.746 1.00 0.00 O ATOM 1043 CB LYS A 424 19.396 -30.142 -4.128 1.00 0.00 C ATOM 1044 CG LYS A 424 20.590 -31.112 -4.185 1.00 0.00 C ATOM 1045 CD LYS A 424 21.794 -30.691 -3.349 1.00 0.00 C ATOM 1046 CE LYS A 424 22.442 -29.419 -3.873 1.00 0.00 C ATOM 1047 NZ LYS A 424 23.693 -29.106 -3.157 1.00 0.00 N ATOM 0 H LYS A 424 17.390 -28.531 -3.456 1.00 0.00 H new ATOM 0 HA LYS A 424 18.506 -31.105 -2.441 1.00 0.00 H new ATOM 0 HB2 LYS A 424 18.697 -30.416 -4.918 1.00 0.00 H new ATOM 0 HB3 LYS A 424 19.760 -29.140 -4.357 1.00 0.00 H new ATOM 0 HG2 LYS A 424 20.258 -32.095 -3.850 1.00 0.00 H new ATOM 0 HG3 LYS A 424 20.905 -31.218 -5.223 1.00 0.00 H new ATOM 0 HD2 LYS A 424 21.481 -30.538 -2.316 1.00 0.00 H new ATOM 0 HD3 LYS A 424 22.529 -31.496 -3.344 1.00 0.00 H new ATOM 0 HE2 LYS A 424 22.650 -29.529 -4.937 1.00 0.00 H new ATOM 0 HE3 LYS A 424 21.746 -28.587 -3.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 424 24.105 -28.232 -3.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 424 23.491 -28.976 -2.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 424 24.367 -29.889 -3.277 1.00 0.00 H new ATOM 1061 N GLY A 425 19.371 -27.967 -1.913 1.00 0.00 N ATOM 1062 CA GLY A 425 19.973 -27.094 -0.949 1.00 0.00 C ATOM 1063 C GLY A 425 19.286 -25.763 -0.965 1.00 0.00 C ATOM 1064 O GLY A 425 18.232 -25.622 -1.605 1.00 0.00 O ATOM 0 H GLY A 425 18.979 -27.496 -2.728 1.00 0.00 H new ATOM 0 HA2 GLY A 425 19.906 -27.535 0.045 1.00 0.00 H new ATOM 0 HA3 GLY A 425 21.033 -26.968 -1.171 1.00 0.00 H new ATOM 1068 N THR A 426 19.876 -24.786 -0.341 1.00 0.00 N ATOM 1069 CA THR A 426 19.306 -23.466 -0.246 1.00 0.00 C ATOM 1070 C THR A 426 20.397 -22.388 -0.276 1.00 0.00 C ATOM 1071 O THR A 426 21.444 -22.545 0.344 1.00 0.00 O ATOM 1072 CB THR A 426 18.445 -23.342 1.029 1.00 0.00 C ATOM 1073 OG1 THR A 426 19.094 -24.008 2.129 1.00 0.00 O ATOM 1074 CG2 THR A 426 17.053 -23.922 0.820 1.00 0.00 C ATOM 0 H THR A 426 20.779 -24.881 0.124 1.00 0.00 H new ATOM 0 HA THR A 426 18.664 -23.310 -1.113 1.00 0.00 H new ATOM 0 HB THR A 426 18.337 -22.282 1.258 1.00 0.00 H new ATOM 0 HG1 THR A 426 18.542 -23.923 2.934 1.00 0.00 H new ATOM 0 HG21 THR A 426 16.474 -23.818 1.738 1.00 0.00 H new ATOM 0 HG22 THR A 426 16.553 -23.387 0.013 1.00 0.00 H new ATOM 0 HG23 THR A 426 17.134 -24.977 0.560 1.00 0.00 H new ATOM 1082 N GLU A 427 20.156 -21.330 -1.004 1.00 0.00 N ATOM 1083 CA GLU A 427 21.098 -20.240 -1.148 1.00 0.00 C ATOM 1084 C GLU A 427 20.491 -18.955 -0.589 1.00 0.00 C ATOM 1085 O GLU A 427 19.297 -18.722 -0.748 1.00 0.00 O ATOM 1086 CB GLU A 427 21.419 -20.010 -2.627 1.00 0.00 C ATOM 1087 CG GLU A 427 21.998 -21.205 -3.349 1.00 0.00 C ATOM 1088 CD GLU A 427 22.183 -20.939 -4.825 1.00 0.00 C ATOM 1089 OE1 GLU A 427 21.256 -21.199 -5.615 1.00 0.00 O ATOM 1090 OE2 GLU A 427 23.261 -20.430 -5.225 1.00 0.00 O ATOM 0 H GLU A 427 19.289 -21.194 -1.523 1.00 0.00 H new ATOM 0 HA GLU A 427 22.007 -20.499 -0.605 1.00 0.00 H new ATOM 0 HB2 GLU A 427 20.506 -19.703 -3.138 1.00 0.00 H new ATOM 0 HB3 GLU A 427 22.122 -19.181 -2.706 1.00 0.00 H new ATOM 0 HG2 GLU A 427 22.958 -21.467 -2.905 1.00 0.00 H new ATOM 0 HG3 GLU A 427 21.340 -22.064 -3.215 1.00 0.00 H new ATOM 1097 N PRO A 428 21.284 -18.142 0.102 1.00 0.00 N ATOM 1098 CA PRO A 428 20.848 -16.825 0.564 1.00 0.00 C ATOM 1099 C PRO A 428 20.629 -15.888 -0.628 1.00 0.00 C ATOM 1100 O PRO A 428 21.371 -15.953 -1.629 1.00 0.00 O ATOM 1101 CB PRO A 428 22.022 -16.335 1.424 1.00 0.00 C ATOM 1102 CG PRO A 428 23.190 -17.139 0.975 1.00 0.00 C ATOM 1103 CD PRO A 428 22.639 -18.464 0.544 1.00 0.00 C ATOM 0 HA PRO A 428 19.906 -16.856 1.111 1.00 0.00 H new ATOM 0 HB2 PRO A 428 22.198 -15.269 1.281 1.00 0.00 H new ATOM 0 HB3 PRO A 428 21.824 -16.486 2.485 1.00 0.00 H new ATOM 0 HG2 PRO A 428 23.710 -16.647 0.153 1.00 0.00 H new ATOM 0 HG3 PRO A 428 23.913 -17.261 1.782 1.00 0.00 H new ATOM 0 HD2 PRO A 428 23.230 -18.902 -0.260 1.00 0.00 H new ATOM 0 HD3 PRO A 428 22.634 -19.182 1.364 1.00 0.00 H new