USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 212 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 422 CYS SG : rot 156:sc= 0.0322 USER MOD Set 1.2: A 425 CYS SG : rot 106:sc= -1.44! USER MOD Set 1.3: A 440 HIS :FLIP no HD1:sc= -3.86 F(o=-11!,f=-9.7) USER MOD Set 1.4: A 444 HIS : no HE2:sc= -4.4! C(o=-9.7!,f=-18!) USER MOD Single : A 419 CYS SG : rot 180:sc= 0 USER MOD Single : A 421 ASN : amide:sc= -0.22 X(o=-0.22,f=0) USER MOD Single : A 427 LYS NZ :NH3+ -145:sc= -0.351 (180deg=-1.35!) USER MOD Single : A 432 THR OG1 : rot 180:sc= 0.114 USER MOD Single : A 434 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 435 GLN : amide:sc= 0 K(o=0,f=-2.5!) USER MOD Single : A 443 CYS SG : rot 180:sc= 0 USER MOD Single : A 445 SER OG : rot 70:sc= 0.00395 USER MOD ----------------------------------------------------------------- ATOM 458 N CYS A 419 9.287 2.370 -2.701 1.00 0.00 N ATOM 459 CA CYS A 419 8.305 2.861 -1.742 1.00 0.00 C ATOM 460 C CYS A 419 6.912 2.890 -2.362 1.00 0.00 C ATOM 461 O CYS A 419 6.761 2.769 -3.577 1.00 0.00 O ATOM 462 CB CYS A 419 8.691 4.257 -1.246 1.00 0.00 C ATOM 463 SG CYS A 419 8.583 5.551 -2.506 1.00 0.00 S ATOM 0 HA CYS A 419 8.291 2.179 -0.892 1.00 0.00 H new ATOM 0 HB2 CYS A 419 8.044 4.525 -0.411 1.00 0.00 H new ATOM 0 HB3 CYS A 419 9.711 4.224 -0.862 1.00 0.00 H new ATOM 0 HG CYS A 419 8.927 6.692 -1.987 1.00 0.00 H new ATOM 469 N PHE A 420 5.895 3.049 -1.521 1.00 0.00 N ATOM 470 CA PHE A 420 4.516 3.090 -1.994 1.00 0.00 C ATOM 471 C PHE A 420 3.725 4.180 -1.277 1.00 0.00 C ATOM 472 O PHE A 420 4.028 4.534 -0.138 1.00 0.00 O ATOM 473 CB PHE A 420 3.843 1.735 -1.780 1.00 0.00 C ATOM 474 CG PHE A 420 4.516 0.606 -2.508 1.00 0.00 C ATOM 475 CD1 PHE A 420 4.509 0.556 -3.892 1.00 0.00 C ATOM 476 CD2 PHE A 420 5.155 -0.404 -1.807 1.00 0.00 C ATOM 477 CE1 PHE A 420 5.127 -0.482 -4.565 1.00 0.00 C ATOM 478 CE2 PHE A 420 5.774 -1.444 -2.473 1.00 0.00 C ATOM 479 CZ PHE A 420 5.760 -1.483 -3.854 1.00 0.00 C ATOM 0 H PHE A 420 5.999 3.151 -0.512 1.00 0.00 H new ATOM 0 HA PHE A 420 4.531 3.319 -3.060 1.00 0.00 H new ATOM 0 HB2 PHE A 420 3.828 1.511 -0.713 1.00 0.00 H new ATOM 0 HB3 PHE A 420 2.805 1.799 -2.107 1.00 0.00 H new ATOM 0 HD1 PHE A 420 4.015 1.336 -4.452 1.00 0.00 H new ATOM 0 HD2 PHE A 420 5.169 -0.378 -0.727 1.00 0.00 H new ATOM 0 HE1 PHE A 420 5.115 -0.510 -5.645 1.00 0.00 H new ATOM 0 HE2 PHE A 420 6.268 -2.226 -1.915 1.00 0.00 H new ATOM 0 HZ PHE A 420 6.243 -2.295 -4.377 1.00 0.00 H new ATOM 489 N ASN A 421 2.707 4.705 -1.953 1.00 0.00 N ATOM 490 CA ASN A 421 1.870 5.752 -1.382 1.00 0.00 C ATOM 491 C ASN A 421 0.403 5.529 -1.742 1.00 0.00 C ATOM 492 O ASN A 421 0.019 5.631 -2.907 1.00 0.00 O ATOM 493 CB ASN A 421 2.325 7.127 -1.875 1.00 0.00 C ATOM 494 CG ASN A 421 1.533 8.259 -1.253 1.00 0.00 C ATOM 495 OD1 ASN A 421 1.040 9.145 -1.952 1.00 0.00 O ATOM 496 ND2 ASN A 421 1.404 8.235 0.069 1.00 0.00 N ATOM 0 H ASN A 421 2.443 4.422 -2.897 1.00 0.00 H new ATOM 0 HA ASN A 421 1.972 5.713 -0.297 1.00 0.00 H new ATOM 0 HB2 ASN A 421 3.382 7.260 -1.646 1.00 0.00 H new ATOM 0 HB3 ASN A 421 2.225 7.172 -2.960 1.00 0.00 H new ATOM 0 HD21 ASN A 421 0.880 8.970 0.544 1.00 0.00 H new ATOM 0 HD22 ASN A 421 1.829 7.482 0.609 1.00 0.00 H new ATOM 503 N CYS A 422 -0.411 5.226 -0.736 1.00 0.00 N ATOM 504 CA CYS A 422 -1.835 4.990 -0.953 1.00 0.00 C ATOM 505 C CYS A 422 -2.586 6.307 -1.134 1.00 0.00 C ATOM 506 O CYS A 422 -2.697 7.095 -0.196 1.00 0.00 O ATOM 507 CB CYS A 422 -2.435 4.213 0.222 1.00 0.00 C ATOM 508 SG CYS A 422 -4.164 3.733 -0.018 1.00 0.00 S ATOM 0 H CYS A 422 -0.111 5.138 0.235 1.00 0.00 H new ATOM 0 HA CYS A 422 -1.940 4.400 -1.864 1.00 0.00 H new ATOM 0 HB2 CYS A 422 -1.840 3.316 0.393 1.00 0.00 H new ATOM 0 HB3 CYS A 422 -2.359 4.822 1.123 1.00 0.00 H new ATOM 0 HG CYS A 422 -4.433 2.696 0.718 1.00 0.00 H new ATOM 513 N PRO A 423 -3.119 6.567 -2.342 1.00 0.00 N ATOM 514 CA PRO A 423 -3.866 7.795 -2.621 1.00 0.00 C ATOM 515 C PRO A 423 -5.277 7.762 -2.043 1.00 0.00 C ATOM 516 O PRO A 423 -6.032 8.726 -2.168 1.00 0.00 O ATOM 517 CB PRO A 423 -3.913 7.830 -4.148 1.00 0.00 C ATOM 518 CG PRO A 423 -3.885 6.396 -4.553 1.00 0.00 C ATOM 519 CD PRO A 423 -3.045 5.685 -3.524 1.00 0.00 C ATOM 0 HA PRO A 423 -3.399 8.671 -2.171 1.00 0.00 H new ATOM 0 HB2 PRO A 423 -4.815 8.327 -4.506 1.00 0.00 H new ATOM 0 HB3 PRO A 423 -3.064 8.376 -4.559 1.00 0.00 H new ATOM 0 HG2 PRO A 423 -4.892 5.981 -4.587 1.00 0.00 H new ATOM 0 HG3 PRO A 423 -3.459 6.281 -5.550 1.00 0.00 H new ATOM 0 HD2 PRO A 423 -3.435 4.691 -3.307 1.00 0.00 H new ATOM 0 HD3 PRO A 423 -2.018 5.557 -3.865 1.00 0.00 H new ATOM 527 N ILE A 424 -5.628 6.646 -1.411 1.00 0.00 N ATOM 528 CA ILE A 424 -6.945 6.484 -0.815 1.00 0.00 C ATOM 529 C ILE A 424 -6.902 6.734 0.691 1.00 0.00 C ATOM 530 O ILE A 424 -7.891 7.164 1.286 1.00 0.00 O ATOM 531 CB ILE A 424 -7.496 5.068 -1.083 1.00 0.00 C ATOM 532 CG1 ILE A 424 -7.750 4.872 -2.578 1.00 0.00 C ATOM 533 CG2 ILE A 424 -8.770 4.826 -0.288 1.00 0.00 C ATOM 534 CD1 ILE A 424 -7.613 3.434 -3.031 1.00 0.00 C ATOM 0 H ILE A 424 -5.014 5.839 -1.300 1.00 0.00 H new ATOM 0 HA ILE A 424 -7.605 7.219 -1.276 1.00 0.00 H new ATOM 0 HB ILE A 424 -6.751 4.341 -0.759 1.00 0.00 H new ATOM 0 HG12 ILE A 424 -8.753 5.226 -2.817 1.00 0.00 H new ATOM 0 HG13 ILE A 424 -7.051 5.490 -3.141 1.00 0.00 H new ATOM 0 HG21 ILE A 424 -9.141 3.822 -0.492 1.00 0.00 H new ATOM 0 HG22 ILE A 424 -8.559 4.925 0.777 1.00 0.00 H new ATOM 0 HG23 ILE A 424 -9.524 5.557 -0.578 1.00 0.00 H new ATOM 0 HD11 ILE A 424 -7.807 3.370 -4.102 1.00 0.00 H new ATOM 0 HD12 ILE A 424 -6.603 3.082 -2.823 1.00 0.00 H new ATOM 0 HD13 ILE A 424 -8.331 2.814 -2.495 1.00 0.00 H new ATOM 546 N CYS A 425 -5.756 6.455 1.303 1.00 0.00 N ATOM 547 CA CYS A 425 -5.592 6.641 2.741 1.00 0.00 C ATOM 548 C CYS A 425 -4.410 7.556 3.064 1.00 0.00 C ATOM 549 O CYS A 425 -4.210 7.935 4.218 1.00 0.00 O ATOM 550 CB CYS A 425 -5.407 5.287 3.421 1.00 0.00 C ATOM 551 SG CYS A 425 -6.720 4.105 3.046 1.00 0.00 S ATOM 0 H CYS A 425 -4.927 6.099 0.826 1.00 0.00 H new ATOM 0 HA CYS A 425 -6.494 7.121 3.120 1.00 0.00 H new ATOM 0 HB2 CYS A 425 -4.450 4.864 3.115 1.00 0.00 H new ATOM 0 HB3 CYS A 425 -5.360 5.435 4.500 1.00 0.00 H new ATOM 0 HG CYS A 425 -6.270 3.202 2.226 1.00 0.00 H new ATOM 556 N ASP A 426 -3.629 7.907 2.045 1.00 0.00 N ATOM 557 CA ASP A 426 -2.471 8.774 2.234 1.00 0.00 C ATOM 558 C ASP A 426 -1.444 8.121 3.152 1.00 0.00 C ATOM 559 O ASP A 426 -0.824 8.785 3.982 1.00 0.00 O ATOM 560 CB ASP A 426 -2.907 10.123 2.811 1.00 0.00 C ATOM 561 CG ASP A 426 -3.264 11.126 1.730 1.00 0.00 C ATOM 562 OD1 ASP A 426 -2.347 11.806 1.224 1.00 0.00 O ATOM 563 OD2 ASP A 426 -4.461 11.230 1.390 1.00 0.00 O ATOM 0 H ASP A 426 -3.777 7.605 1.082 1.00 0.00 H new ATOM 0 HA ASP A 426 -2.007 8.936 1.261 1.00 0.00 H new ATOM 0 HB2 ASP A 426 -3.767 9.975 3.464 1.00 0.00 H new ATOM 0 HB3 ASP A 426 -2.105 10.528 3.428 1.00 0.00 H new ATOM 568 N LYS A 427 -1.267 6.812 2.996 1.00 0.00 N ATOM 569 CA LYS A 427 -0.314 6.066 3.809 1.00 0.00 C ATOM 570 C LYS A 427 0.842 5.553 2.955 1.00 0.00 C ATOM 571 O LYS A 427 0.642 5.115 1.822 1.00 0.00 O ATOM 572 CB LYS A 427 -1.011 4.894 4.502 1.00 0.00 C ATOM 573 CG LYS A 427 -2.002 5.323 5.573 1.00 0.00 C ATOM 574 CD LYS A 427 -1.757 4.596 6.886 1.00 0.00 C ATOM 575 CE LYS A 427 -0.500 5.101 7.576 1.00 0.00 C ATOM 576 NZ LYS A 427 0.673 4.224 7.307 1.00 0.00 N ATOM 0 H LYS A 427 -1.772 6.247 2.313 1.00 0.00 H new ATOM 0 HA LYS A 427 0.087 6.740 4.566 1.00 0.00 H new ATOM 0 HB2 LYS A 427 -1.533 4.298 3.753 1.00 0.00 H new ATOM 0 HB3 LYS A 427 -0.257 4.249 4.954 1.00 0.00 H new ATOM 0 HG2 LYS A 427 -1.924 6.399 5.732 1.00 0.00 H new ATOM 0 HG3 LYS A 427 -3.018 5.124 5.230 1.00 0.00 H new ATOM 0 HD2 LYS A 427 -2.615 4.733 7.544 1.00 0.00 H new ATOM 0 HD3 LYS A 427 -1.666 3.526 6.699 1.00 0.00 H new ATOM 0 HE2 LYS A 427 -0.282 6.113 7.236 1.00 0.00 H new ATOM 0 HE3 LYS A 427 -0.673 5.156 8.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 427 1.282 4.190 8.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 427 0.344 3.264 7.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 427 1.214 4.604 6.504 1.00 0.00 H new ATOM 590 N ILE A 428 2.049 5.610 3.507 1.00 0.00 N ATOM 591 CA ILE A 428 3.236 5.150 2.795 1.00 0.00 C ATOM 592 C ILE A 428 3.613 3.733 3.215 1.00 0.00 C ATOM 593 O ILE A 428 3.485 3.367 4.383 1.00 0.00 O ATOM 594 CB ILE A 428 4.439 6.083 3.040 1.00 0.00 C ATOM 595 CG1 ILE A 428 4.049 7.539 2.779 1.00 0.00 C ATOM 596 CG2 ILE A 428 5.613 5.678 2.161 1.00 0.00 C ATOM 597 CD1 ILE A 428 4.617 8.508 3.793 1.00 0.00 C ATOM 0 H ILE A 428 2.231 5.970 4.444 1.00 0.00 H new ATOM 0 HA ILE A 428 2.990 5.160 1.733 1.00 0.00 H new ATOM 0 HB ILE A 428 4.742 5.990 4.083 1.00 0.00 H new ATOM 0 HG12 ILE A 428 4.390 7.825 1.784 1.00 0.00 H new ATOM 0 HG13 ILE A 428 2.962 7.621 2.779 1.00 0.00 H new ATOM 0 HG21 ILE A 428 6.454 6.347 2.346 1.00 0.00 H new ATOM 0 HG22 ILE A 428 5.905 4.654 2.394 1.00 0.00 H new ATOM 0 HG23 ILE A 428 5.322 5.743 1.113 1.00 0.00 H new ATOM 0 HD11 ILE A 428 4.300 9.521 3.546 1.00 0.00 H new ATOM 0 HD12 ILE A 428 4.255 8.247 4.788 1.00 0.00 H new ATOM 0 HD13 ILE A 428 5.706 8.455 3.777 1.00 0.00 H new ATOM 609 N PHE A 429 4.078 2.940 2.255 1.00 0.00 N ATOM 610 CA PHE A 429 4.474 1.563 2.527 1.00 0.00 C ATOM 611 C PHE A 429 5.817 1.239 1.871 1.00 0.00 C ATOM 612 O PHE A 429 5.960 1.346 0.652 1.00 0.00 O ATOM 613 CB PHE A 429 3.404 0.592 2.021 1.00 0.00 C ATOM 614 CG PHE A 429 2.047 0.818 2.622 1.00 0.00 C ATOM 615 CD1 PHE A 429 1.779 0.434 3.927 1.00 0.00 C ATOM 616 CD2 PHE A 429 1.035 1.411 1.882 1.00 0.00 C ATOM 617 CE1 PHE A 429 0.530 0.636 4.481 1.00 0.00 C ATOM 618 CE2 PHE A 429 -0.217 1.616 2.431 1.00 0.00 C ATOM 619 CZ PHE A 429 -0.470 1.227 3.732 1.00 0.00 C ATOM 0 H PHE A 429 4.190 3.227 1.283 1.00 0.00 H new ATOM 0 HA PHE A 429 4.579 1.451 3.606 1.00 0.00 H new ATOM 0 HB2 PHE A 429 3.330 0.680 0.937 1.00 0.00 H new ATOM 0 HB3 PHE A 429 3.721 -0.428 2.237 1.00 0.00 H new ATOM 0 HD1 PHE A 429 2.556 -0.029 4.517 1.00 0.00 H new ATOM 0 HD2 PHE A 429 1.227 1.716 0.864 1.00 0.00 H new ATOM 0 HE1 PHE A 429 0.335 0.332 5.499 1.00 0.00 H new ATOM 0 HE2 PHE A 429 -0.996 2.079 1.844 1.00 0.00 H new ATOM 0 HZ PHE A 429 -1.448 1.384 4.163 1.00 0.00 H new ATOM 629 N PRO A 430 6.823 0.830 2.668 1.00 0.00 N ATOM 630 CA PRO A 430 8.152 0.485 2.148 1.00 0.00 C ATOM 631 C PRO A 430 8.100 -0.692 1.180 1.00 0.00 C ATOM 632 O PRO A 430 7.159 -1.485 1.203 1.00 0.00 O ATOM 633 CB PRO A 430 8.957 0.120 3.400 1.00 0.00 C ATOM 634 CG PRO A 430 7.941 -0.192 4.443 1.00 0.00 C ATOM 635 CD PRO A 430 6.746 0.665 4.130 1.00 0.00 C ATOM 0 HA PRO A 430 8.590 1.306 1.580 1.00 0.00 H new ATOM 0 HB2 PRO A 430 9.606 -0.736 3.215 1.00 0.00 H new ATOM 0 HB3 PRO A 430 9.598 0.945 3.710 1.00 0.00 H new ATOM 0 HG2 PRO A 430 7.677 -1.250 4.426 1.00 0.00 H new ATOM 0 HG3 PRO A 430 8.326 0.025 5.439 1.00 0.00 H new ATOM 0 HD2 PRO A 430 5.816 0.184 4.432 1.00 0.00 H new ATOM 0 HD3 PRO A 430 6.792 1.624 4.646 1.00 0.00 H new ATOM 643 N ALA A 431 9.113 -0.798 0.322 1.00 0.00 N ATOM 644 CA ALA A 431 9.173 -1.877 -0.660 1.00 0.00 C ATOM 645 C ALA A 431 9.024 -3.241 0.009 1.00 0.00 C ATOM 646 O ALA A 431 8.451 -4.165 -0.567 1.00 0.00 O ATOM 647 CB ALA A 431 10.478 -1.809 -1.438 1.00 0.00 C ATOM 0 H ALA A 431 9.901 -0.151 0.287 1.00 0.00 H new ATOM 0 HA ALA A 431 8.341 -1.750 -1.353 1.00 0.00 H new ATOM 0 HB1 ALA A 431 10.510 -2.619 -2.167 1.00 0.00 H new ATOM 0 HB2 ALA A 431 10.543 -0.852 -1.956 1.00 0.00 H new ATOM 0 HB3 ALA A 431 11.317 -1.907 -0.750 1.00 0.00 H new ATOM 653 N THR A 432 9.529 -3.356 1.233 1.00 0.00 N ATOM 654 CA THR A 432 9.434 -4.604 1.981 1.00 0.00 C ATOM 655 C THR A 432 8.002 -4.833 2.454 1.00 0.00 C ATOM 656 O THR A 432 7.602 -5.963 2.730 1.00 0.00 O ATOM 657 CB THR A 432 10.389 -4.589 3.179 1.00 0.00 C ATOM 658 OG1 THR A 432 10.875 -3.279 3.420 1.00 0.00 O ATOM 659 CG2 THR A 432 11.585 -5.498 3.001 1.00 0.00 C ATOM 0 H THR A 432 10.007 -2.602 1.727 1.00 0.00 H new ATOM 0 HA THR A 432 9.720 -5.422 1.319 1.00 0.00 H new ATOM 0 HB THR A 432 9.800 -4.951 4.022 1.00 0.00 H new ATOM 0 HG1 THR A 432 11.481 -3.292 4.190 1.00 0.00 H new ATOM 0 HG21 THR A 432 12.221 -5.440 3.885 1.00 0.00 H new ATOM 0 HG22 THR A 432 11.245 -6.525 2.865 1.00 0.00 H new ATOM 0 HG23 THR A 432 12.153 -5.185 2.125 1.00 0.00 H new ATOM 667 N GLU A 433 7.230 -3.752 2.532 1.00 0.00 N ATOM 668 CA GLU A 433 5.842 -3.840 2.956 1.00 0.00 C ATOM 669 C GLU A 433 4.914 -3.973 1.752 1.00 0.00 C ATOM 670 O GLU A 433 3.711 -3.744 1.860 1.00 0.00 O ATOM 671 CB GLU A 433 5.456 -2.608 3.779 1.00 0.00 C ATOM 672 CG GLU A 433 5.646 -2.791 5.276 1.00 0.00 C ATOM 673 CD GLU A 433 7.031 -3.298 5.633 1.00 0.00 C ATOM 674 OE1 GLU A 433 7.352 -4.449 5.271 1.00 0.00 O ATOM 675 OE2 GLU A 433 7.791 -2.544 6.275 1.00 0.00 O ATOM 0 H GLU A 433 7.545 -2.808 2.307 1.00 0.00 H new ATOM 0 HA GLU A 433 5.734 -4.729 3.577 1.00 0.00 H new ATOM 0 HB2 GLU A 433 6.053 -1.758 3.447 1.00 0.00 H new ATOM 0 HB3 GLU A 433 4.413 -2.362 3.581 1.00 0.00 H new ATOM 0 HG2 GLU A 433 5.471 -1.840 5.779 1.00 0.00 H new ATOM 0 HG3 GLU A 433 4.900 -3.492 5.650 1.00 0.00 H new ATOM 682 N LYS A 434 5.477 -4.349 0.604 1.00 0.00 N ATOM 683 CA LYS A 434 4.692 -4.515 -0.613 1.00 0.00 C ATOM 684 C LYS A 434 3.539 -5.481 -0.374 1.00 0.00 C ATOM 685 O LYS A 434 2.437 -5.289 -0.885 1.00 0.00 O ATOM 686 CB LYS A 434 5.576 -5.024 -1.752 1.00 0.00 C ATOM 687 CG LYS A 434 4.848 -5.144 -3.082 1.00 0.00 C ATOM 688 CD LYS A 434 5.439 -6.247 -3.944 1.00 0.00 C ATOM 689 CE LYS A 434 5.302 -5.931 -5.424 1.00 0.00 C ATOM 690 NZ LYS A 434 5.556 -7.127 -6.274 1.00 0.00 N ATOM 0 H LYS A 434 6.472 -4.543 0.494 1.00 0.00 H new ATOM 0 HA LYS A 434 4.283 -3.544 -0.894 1.00 0.00 H new ATOM 0 HB2 LYS A 434 6.424 -4.350 -1.871 1.00 0.00 H new ATOM 0 HB3 LYS A 434 5.980 -5.999 -1.479 1.00 0.00 H new ATOM 0 HG2 LYS A 434 3.792 -5.347 -2.903 1.00 0.00 H new ATOM 0 HG3 LYS A 434 4.904 -4.195 -3.615 1.00 0.00 H new ATOM 0 HD2 LYS A 434 6.492 -6.380 -3.695 1.00 0.00 H new ATOM 0 HD3 LYS A 434 4.938 -7.190 -3.724 1.00 0.00 H new ATOM 0 HE2 LYS A 434 4.300 -5.551 -5.623 1.00 0.00 H new ATOM 0 HE3 LYS A 434 6.002 -5.140 -5.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 434 5.453 -6.869 -7.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 434 6.521 -7.475 -6.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 434 4.872 -7.873 -6.036 1.00 0.00 H new ATOM 704 N GLN A 435 3.804 -6.516 0.414 1.00 0.00 N ATOM 705 CA GLN A 435 2.785 -7.511 0.733 1.00 0.00 C ATOM 706 C GLN A 435 1.649 -6.870 1.527 1.00 0.00 C ATOM 707 O GLN A 435 0.471 -7.017 1.185 1.00 0.00 O ATOM 708 CB GLN A 435 3.391 -8.679 1.527 1.00 0.00 C ATOM 709 CG GLN A 435 4.584 -8.297 2.398 1.00 0.00 C ATOM 710 CD GLN A 435 4.923 -9.366 3.420 1.00 0.00 C ATOM 711 OE1 GLN A 435 4.901 -9.117 4.625 1.00 0.00 O ATOM 712 NE2 GLN A 435 5.238 -10.563 2.940 1.00 0.00 N ATOM 0 H GLN A 435 4.713 -6.689 0.843 1.00 0.00 H new ATOM 0 HA GLN A 435 2.386 -7.902 -0.203 1.00 0.00 H new ATOM 0 HB2 GLN A 435 2.617 -9.111 2.161 1.00 0.00 H new ATOM 0 HB3 GLN A 435 3.701 -9.456 0.828 1.00 0.00 H new ATOM 0 HG2 GLN A 435 5.451 -8.118 1.762 1.00 0.00 H new ATOM 0 HG3 GLN A 435 4.368 -7.361 2.914 1.00 0.00 H new ATOM 0 HE21 GLN A 435 5.243 -10.723 1.933 1.00 0.00 H new ATOM 0 HE22 GLN A 435 5.475 -11.322 3.579 1.00 0.00 H new ATOM 721 N ILE A 436 2.012 -6.136 2.575 1.00 0.00 N ATOM 722 CA ILE A 436 1.027 -5.451 3.401 1.00 0.00 C ATOM 723 C ILE A 436 0.369 -4.333 2.605 1.00 0.00 C ATOM 724 O ILE A 436 -0.816 -4.047 2.773 1.00 0.00 O ATOM 725 CB ILE A 436 1.664 -4.867 4.678 1.00 0.00 C ATOM 726 CG1 ILE A 436 2.374 -5.967 5.469 1.00 0.00 C ATOM 727 CG2 ILE A 436 0.608 -4.187 5.538 1.00 0.00 C ATOM 728 CD1 ILE A 436 3.866 -6.023 5.223 1.00 0.00 C ATOM 0 H ILE A 436 2.979 -6.001 2.871 1.00 0.00 H new ATOM 0 HA ILE A 436 0.278 -6.184 3.700 1.00 0.00 H new ATOM 0 HB ILE A 436 2.402 -4.119 4.387 1.00 0.00 H new ATOM 0 HG12 ILE A 436 2.195 -5.811 6.533 1.00 0.00 H new ATOM 0 HG13 ILE A 436 1.935 -6.930 5.210 1.00 0.00 H new ATOM 0 HG21 ILE A 436 1.076 -3.781 6.435 1.00 0.00 H new ATOM 0 HG22 ILE A 436 0.144 -3.379 4.973 1.00 0.00 H new ATOM 0 HG23 ILE A 436 -0.153 -4.914 5.823 1.00 0.00 H new ATOM 0 HD11 ILE A 436 4.303 -6.826 5.817 1.00 0.00 H new ATOM 0 HD12 ILE A 436 4.054 -6.210 4.166 1.00 0.00 H new ATOM 0 HD13 ILE A 436 4.318 -5.073 5.509 1.00 0.00 H new ATOM 740 N PHE A 437 1.151 -3.715 1.725 1.00 0.00 N ATOM 741 CA PHE A 437 0.650 -2.639 0.885 1.00 0.00 C ATOM 742 C PHE A 437 -0.397 -3.178 -0.080 1.00 0.00 C ATOM 743 O PHE A 437 -1.461 -2.586 -0.251 1.00 0.00 O ATOM 744 CB PHE A 437 1.798 -1.986 0.109 1.00 0.00 C ATOM 745 CG PHE A 437 1.336 -0.989 -0.916 1.00 0.00 C ATOM 746 CD1 PHE A 437 0.326 -0.089 -0.617 1.00 0.00 C ATOM 747 CD2 PHE A 437 1.908 -0.954 -2.177 1.00 0.00 C ATOM 748 CE1 PHE A 437 -0.106 0.826 -1.555 1.00 0.00 C ATOM 749 CE2 PHE A 437 1.480 -0.040 -3.121 1.00 0.00 C ATOM 750 CZ PHE A 437 0.471 0.851 -2.808 1.00 0.00 C ATOM 0 H PHE A 437 2.134 -3.943 1.577 1.00 0.00 H new ATOM 0 HA PHE A 437 0.190 -1.883 1.522 1.00 0.00 H new ATOM 0 HB2 PHE A 437 2.466 -1.489 0.813 1.00 0.00 H new ATOM 0 HB3 PHE A 437 2.379 -2.763 -0.387 1.00 0.00 H new ATOM 0 HD1 PHE A 437 -0.129 -0.104 0.362 1.00 0.00 H new ATOM 0 HD2 PHE A 437 2.697 -1.648 -2.425 1.00 0.00 H new ATOM 0 HE1 PHE A 437 -0.895 1.522 -1.309 1.00 0.00 H new ATOM 0 HE2 PHE A 437 1.933 -0.022 -4.101 1.00 0.00 H new ATOM 0 HZ PHE A 437 0.134 1.566 -3.544 1.00 0.00 H new ATOM 760 N GLU A 438 -0.091 -4.316 -0.699 1.00 0.00 N ATOM 761 CA GLU A 438 -1.013 -4.943 -1.635 1.00 0.00 C ATOM 762 C GLU A 438 -2.329 -5.248 -0.936 1.00 0.00 C ATOM 763 O GLU A 438 -3.406 -4.985 -1.470 1.00 0.00 O ATOM 764 CB GLU A 438 -0.408 -6.229 -2.204 1.00 0.00 C ATOM 765 CG GLU A 438 0.430 -6.005 -3.452 1.00 0.00 C ATOM 766 CD GLU A 438 -0.369 -6.180 -4.729 1.00 0.00 C ATOM 767 OE1 GLU A 438 -1.612 -6.078 -4.670 1.00 0.00 O ATOM 768 OE2 GLU A 438 0.249 -6.417 -5.788 1.00 0.00 O ATOM 0 H GLU A 438 0.786 -4.819 -0.568 1.00 0.00 H new ATOM 0 HA GLU A 438 -1.197 -4.255 -2.460 1.00 0.00 H new ATOM 0 HB2 GLU A 438 0.211 -6.699 -1.440 1.00 0.00 H new ATOM 0 HB3 GLU A 438 -1.212 -6.927 -2.436 1.00 0.00 H new ATOM 0 HG2 GLU A 438 0.852 -5.000 -3.426 1.00 0.00 H new ATOM 0 HG3 GLU A 438 1.267 -6.703 -3.453 1.00 0.00 H new ATOM 775 N ASP A 439 -2.231 -5.786 0.276 1.00 0.00 N ATOM 776 CA ASP A 439 -3.415 -6.103 1.060 1.00 0.00 C ATOM 777 C ASP A 439 -4.133 -4.817 1.463 1.00 0.00 C ATOM 778 O ASP A 439 -5.363 -4.763 1.501 1.00 0.00 O ATOM 779 CB ASP A 439 -3.033 -6.907 2.304 1.00 0.00 C ATOM 780 CG ASP A 439 -3.435 -8.365 2.196 1.00 0.00 C ATOM 781 OD1 ASP A 439 -2.753 -9.116 1.468 1.00 0.00 O ATOM 782 OD2 ASP A 439 -4.431 -8.756 2.840 1.00 0.00 O ATOM 0 H ASP A 439 -1.347 -6.010 0.733 1.00 0.00 H new ATOM 0 HA ASP A 439 -4.087 -6.708 0.451 1.00 0.00 H new ATOM 0 HB2 ASP A 439 -1.956 -6.840 2.460 1.00 0.00 H new ATOM 0 HB3 ASP A 439 -3.510 -6.465 3.179 1.00 0.00 H new ATOM 787 N HIS A 440 -3.347 -3.784 1.761 1.00 0.00 N ATOM 788 CA HIS A 440 -3.895 -2.493 2.160 1.00 0.00 C ATOM 789 C HIS A 440 -4.699 -1.865 1.025 1.00 0.00 C ATOM 790 O HIS A 440 -5.821 -1.403 1.230 1.00 0.00 O ATOM 791 CB HIS A 440 -2.766 -1.551 2.582 1.00 0.00 C ATOM 792 CG HIS A 440 -3.240 -0.198 3.015 1.00 0.00 C ATOM 793 ND1 HIS A 440 -3.185 0.996 2.370 1.00 0.00 N flip ATOM 794 CD2 HIS A 440 -3.841 0.053 4.228 1.00 0.00 C flip ATOM 795 CE1 HIS A 440 -3.746 1.978 3.180 1.00 0.00 C flip ATOM 796 NE2 HIS A 440 -4.126 1.361 4.281 1.00 0.00 N flip ATOM 0 H HIS A 440 -2.328 -3.818 1.733 1.00 0.00 H new ATOM 0 HA HIS A 440 -4.564 -2.655 3.005 1.00 0.00 H new ATOM 0 HB2 HIS A 440 -2.209 -2.009 3.399 1.00 0.00 H new ATOM 0 HB3 HIS A 440 -2.072 -1.434 1.749 1.00 0.00 H new ATOM 0 HD2 HIS A 440 -4.046 -0.675 4.999 1.00 0.00 H new ATOM 0 HE1 HIS A 440 -3.849 3.029 2.953 1.00 0.00 H new ATOM 0 HE2 HIS A 440 -4.579 1.820 5.071 1.00 0.00 H new ATOM 804 N VAL A 441 -4.125 -1.858 -0.175 1.00 0.00 N ATOM 805 CA VAL A 441 -4.804 -1.293 -1.336 1.00 0.00 C ATOM 806 C VAL A 441 -6.018 -2.136 -1.705 1.00 0.00 C ATOM 807 O VAL A 441 -7.028 -1.619 -2.182 1.00 0.00 O ATOM 808 CB VAL A 441 -3.877 -1.189 -2.566 1.00 0.00 C ATOM 809 CG1 VAL A 441 -4.385 -0.123 -3.523 1.00 0.00 C ATOM 810 CG2 VAL A 441 -2.443 -0.891 -2.151 1.00 0.00 C ATOM 0 H VAL A 441 -3.197 -2.235 -0.368 1.00 0.00 H new ATOM 0 HA VAL A 441 -5.114 -0.286 -1.056 1.00 0.00 H new ATOM 0 HB VAL A 441 -3.885 -2.152 -3.076 1.00 0.00 H new ATOM 0 HG11 VAL A 441 -3.721 -0.062 -4.385 1.00 0.00 H new ATOM 0 HG12 VAL A 441 -5.390 -0.383 -3.857 1.00 0.00 H new ATOM 0 HG13 VAL A 441 -4.409 0.841 -3.014 1.00 0.00 H new ATOM 0 HG21 VAL A 441 -1.814 -0.824 -3.039 1.00 0.00 H new ATOM 0 HG22 VAL A 441 -2.410 0.055 -1.610 1.00 0.00 H new ATOM 0 HG23 VAL A 441 -2.077 -1.690 -1.507 1.00 0.00 H new ATOM 820 N PHE A 442 -5.910 -3.443 -1.478 1.00 0.00 N ATOM 821 CA PHE A 442 -6.995 -4.366 -1.781 1.00 0.00 C ATOM 822 C PHE A 442 -8.226 -4.056 -0.936 1.00 0.00 C ATOM 823 O PHE A 442 -9.347 -4.035 -1.442 1.00 0.00 O ATOM 824 CB PHE A 442 -6.545 -5.810 -1.539 1.00 0.00 C ATOM 825 CG PHE A 442 -6.202 -6.551 -2.800 1.00 0.00 C ATOM 826 CD1 PHE A 442 -7.099 -6.603 -3.855 1.00 0.00 C ATOM 827 CD2 PHE A 442 -4.982 -7.196 -2.930 1.00 0.00 C ATOM 828 CE1 PHE A 442 -6.786 -7.284 -5.015 1.00 0.00 C ATOM 829 CE2 PHE A 442 -4.664 -7.880 -4.087 1.00 0.00 C ATOM 830 CZ PHE A 442 -5.567 -7.924 -5.132 1.00 0.00 C ATOM 0 H PHE A 442 -5.079 -3.885 -1.084 1.00 0.00 H new ATOM 0 HA PHE A 442 -7.259 -4.245 -2.832 1.00 0.00 H new ATOM 0 HB2 PHE A 442 -5.675 -5.806 -0.882 1.00 0.00 H new ATOM 0 HB3 PHE A 442 -7.337 -6.346 -1.016 1.00 0.00 H new ATOM 0 HD1 PHE A 442 -8.054 -6.105 -3.769 1.00 0.00 H new ATOM 0 HD2 PHE A 442 -4.272 -7.163 -2.117 1.00 0.00 H new ATOM 0 HE1 PHE A 442 -7.494 -7.316 -5.830 1.00 0.00 H new ATOM 0 HE2 PHE A 442 -3.711 -8.380 -4.175 1.00 0.00 H new ATOM 0 HZ PHE A 442 -5.321 -8.457 -6.038 1.00 0.00 H new ATOM 840 N CYS A 443 -8.010 -3.812 0.354 1.00 0.00 N ATOM 841 CA CYS A 443 -9.106 -3.501 1.268 1.00 0.00 C ATOM 842 C CYS A 443 -9.927 -2.324 0.754 1.00 0.00 C ATOM 843 O CYS A 443 -11.126 -2.229 1.015 1.00 0.00 O ATOM 844 CB CYS A 443 -8.560 -3.181 2.662 1.00 0.00 C ATOM 845 SG CYS A 443 -9.764 -3.394 3.993 1.00 0.00 S ATOM 0 H CYS A 443 -7.088 -3.824 0.790 1.00 0.00 H new ATOM 0 HA CYS A 443 -9.753 -4.376 1.328 1.00 0.00 H new ATOM 0 HB2 CYS A 443 -7.700 -3.821 2.859 1.00 0.00 H new ATOM 0 HB3 CYS A 443 -8.201 -2.152 2.672 1.00 0.00 H new ATOM 0 HG CYS A 443 -9.209 -3.102 5.131 1.00 0.00 H new ATOM 851 N HIS A 444 -9.273 -1.432 0.021 1.00 0.00 N ATOM 852 CA HIS A 444 -9.938 -0.261 -0.535 1.00 0.00 C ATOM 853 C HIS A 444 -10.732 -0.619 -1.790 1.00 0.00 C ATOM 854 O HIS A 444 -11.567 0.160 -2.249 1.00 0.00 O ATOM 855 CB HIS A 444 -8.908 0.824 -0.850 1.00 0.00 C ATOM 856 CG HIS A 444 -7.898 1.011 0.241 1.00 0.00 C ATOM 857 ND1 HIS A 444 -8.192 0.891 1.581 1.00 0.00 N ATOM 858 CD2 HIS A 444 -6.575 1.301 0.172 1.00 0.00 C ATOM 859 CE1 HIS A 444 -7.063 1.107 2.269 1.00 0.00 C ATOM 860 NE2 HIS A 444 -6.053 1.359 1.460 1.00 0.00 N ATOM 0 H HIS A 444 -8.280 -1.498 -0.203 1.00 0.00 H new ATOM 0 HA HIS A 444 -10.640 0.117 0.208 1.00 0.00 H new ATOM 0 HB2 HIS A 444 -8.391 0.568 -1.775 1.00 0.00 H new ATOM 0 HB3 HIS A 444 -9.425 1.768 -1.024 1.00 0.00 H new ATOM 0 HD1 HIS A 444 -9.106 0.676 1.979 1.00 0.00 H new ATOM 0 HD2 HIS A 444 -6.016 1.461 -0.738 1.00 0.00 H new ATOM 0 HE1 HIS A 444 -6.990 1.078 3.346 1.00 0.00 H new ATOM 868 N SER A 445 -10.469 -1.804 -2.339 1.00 0.00 N ATOM 869 CA SER A 445 -11.164 -2.261 -3.538 1.00 0.00 C ATOM 870 C SER A 445 -12.259 -3.270 -3.188 1.00 0.00 C ATOM 871 O SER A 445 -13.133 -3.556 -4.007 1.00 0.00 O ATOM 872 CB SER A 445 -10.171 -2.887 -4.520 1.00 0.00 C ATOM 873 OG SER A 445 -9.090 -2.011 -4.781 1.00 0.00 O ATOM 0 H SER A 445 -9.781 -2.462 -1.973 1.00 0.00 H new ATOM 0 HA SER A 445 -11.633 -1.396 -4.006 1.00 0.00 H new ATOM 0 HB2 SER A 445 -9.793 -3.824 -4.112 1.00 0.00 H new ATOM 0 HB3 SER A 445 -10.681 -3.128 -5.453 1.00 0.00 H new ATOM 0 HG SER A 445 -8.527 -1.939 -3.982 1.00 0.00 H new ATOM 879 N LEU A 446 -12.210 -3.802 -1.968 1.00 0.00 N ATOM 880 CA LEU A 446 -13.202 -4.771 -1.516 1.00 0.00 C ATOM 881 C LEU A 446 -13.356 -4.723 0.001 1.00 0.00 C ATOM 882 O LEU A 446 -14.509 -4.666 0.476 1.00 0.00 O ATOM 883 CB LEU A 446 -12.815 -6.188 -1.953 1.00 0.00 C ATOM 884 CG LEU A 446 -11.310 -6.467 -2.010 1.00 0.00 C ATOM 885 CD1 LEU A 446 -10.975 -7.754 -1.271 1.00 0.00 C ATOM 886 CD2 LEU A 446 -10.836 -6.543 -3.454 1.00 0.00 C ATOM 887 OXT LEU A 446 -12.321 -4.743 0.701 1.00 0.00 O ATOM 0 H LEU A 446 -11.494 -3.578 -1.277 1.00 0.00 H new ATOM 0 HA LEU A 446 -14.156 -4.509 -1.974 1.00 0.00 H new ATOM 0 HB2 LEU A 446 -13.274 -6.900 -1.267 1.00 0.00 H new ATOM 0 HB3 LEU A 446 -13.240 -6.375 -2.939 1.00 0.00 H new ATOM 0 HG LEU A 446 -10.790 -5.644 -1.519 1.00 0.00 H new ATOM 0 HD11 LEU A 446 -9.901 -7.935 -1.323 1.00 0.00 H new ATOM 0 HD12 LEU A 446 -11.278 -7.664 -0.228 1.00 0.00 H new ATOM 0 HD13 LEU A 446 -11.506 -8.587 -1.732 1.00 0.00 H new ATOM 0 HD21 LEU A 446 -9.764 -6.742 -3.475 1.00 0.00 H new ATOM 0 HD22 LEU A 446 -11.364 -7.346 -3.969 1.00 0.00 H new ATOM 0 HD23 LEU A 446 -11.039 -5.596 -3.954 1.00 0.00 H new