USER MOD reduce.3.24.130724 H: found=0, std=0, add=166, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 163 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 34 CYS SG : rot 100:sc= 0.109 USER MOD Set 1.2: A 37 CYS SG : rot -55:sc= -4.04! USER MOD Set 1.3: A 41 ASN : amide:sc= -2.86! C(o=-9.9!,f=-11!) USER MOD Set 1.4: A 48 CYS SG : rot 135:sc= 0.947 USER MOD Set 1.5: A 51 CYS SG : rot -58:sc= -4.05! USER MOD Single : A 31 SER OG : rot -98:sc= 0.098 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 CYS SG : rot 30:sc= 0.00131 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -0.118 X(o=-0.12,f=-0.12) USER MOD Single : A 46 ASN : amide:sc= 0.917 K(o=0.92,f=-4.6!) USER MOD Single : A 47 LYS NZ :NH3+ -179:sc= -0.928 (180deg=-0.932) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 MET CE :methyl -142:sc= -0.0753 (180deg=-0.538) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 393 N SER A 31 1.573 6.014 -6.125 1.00 0.00 N ATOM 394 CA SER A 31 0.969 4.760 -5.691 1.00 0.00 C ATOM 395 C SER A 31 2.035 3.693 -5.464 1.00 0.00 C ATOM 396 O SER A 31 3.226 3.939 -5.657 1.00 0.00 O ATOM 397 CB SER A 31 -0.045 4.271 -6.728 1.00 0.00 C ATOM 398 OG SER A 31 -1.085 5.216 -6.909 1.00 0.00 O ATOM 0 HA SER A 31 0.454 4.941 -4.747 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.459 4.093 -7.678 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.467 3.318 -6.408 1.00 0.00 H new ATOM 0 HG SER A 31 -1.866 4.948 -6.381 1.00 0.00 H new ATOM 404 N TRP A 32 1.599 2.508 -5.053 1.00 0.00 N ATOM 405 CA TRP A 32 2.515 1.402 -4.798 1.00 0.00 C ATOM 406 C TRP A 32 2.108 0.164 -5.590 1.00 0.00 C ATOM 407 O TRP A 32 0.925 -0.057 -5.847 1.00 0.00 O ATOM 408 CB TRP A 32 2.553 1.077 -3.304 1.00 0.00 C ATOM 409 CG TRP A 32 1.198 1.063 -2.665 1.00 0.00 C ATOM 410 CD1 TRP A 32 0.402 2.142 -2.405 1.00 0.00 C ATOM 411 CD2 TRP A 32 0.480 -0.087 -2.203 1.00 0.00 C ATOM 412 NE1 TRP A 32 -0.766 1.733 -1.810 1.00 0.00 N ATOM 413 CE2 TRP A 32 -0.743 0.370 -1.675 1.00 0.00 C ATOM 414 CE3 TRP A 32 0.751 -1.458 -2.185 1.00 0.00 C ATOM 415 CZ2 TRP A 32 -1.691 -0.497 -1.136 1.00 0.00 C ATOM 416 CZ3 TRP A 32 -0.190 -2.316 -1.650 1.00 0.00 C ATOM 417 CH2 TRP A 32 -1.399 -1.833 -1.132 1.00 0.00 C ATOM 0 H TRP A 32 0.617 2.288 -4.889 1.00 0.00 H new ATOM 0 HA TRP A 32 3.510 1.706 -5.121 1.00 0.00 H new ATOM 0 HB2 TRP A 32 3.023 0.104 -3.163 1.00 0.00 H new ATOM 0 HB3 TRP A 32 3.179 1.810 -2.796 1.00 0.00 H new ATOM 0 HD1 TRP A 32 0.654 3.167 -2.634 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.527 2.345 -1.516 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.680 -1.840 -2.582 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -2.623 -0.127 -0.736 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.010 -3.377 -1.631 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -2.115 -2.530 -0.721 1.00 0.00 H new ATOM 428 N GLU A 33 3.095 -0.639 -5.974 1.00 0.00 N ATOM 429 CA GLU A 33 2.837 -1.854 -6.738 1.00 0.00 C ATOM 430 C GLU A 33 2.805 -3.075 -5.823 1.00 0.00 C ATOM 431 O GLU A 33 3.828 -3.476 -5.267 1.00 0.00 O ATOM 432 CB GLU A 33 3.905 -2.041 -7.818 1.00 0.00 C ATOM 433 CG GLU A 33 3.646 -3.228 -8.730 1.00 0.00 C ATOM 434 CD GLU A 33 4.312 -3.079 -10.084 1.00 0.00 C ATOM 435 OE1 GLU A 33 3.677 -2.511 -10.998 1.00 0.00 O ATOM 436 OE2 GLU A 33 5.467 -3.530 -10.231 1.00 0.00 O ATOM 0 H GLU A 33 4.080 -0.470 -5.769 1.00 0.00 H new ATOM 0 HA GLU A 33 1.862 -1.752 -7.215 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.962 -1.135 -8.422 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.876 -2.166 -7.339 1.00 0.00 H new ATOM 0 HG2 GLU A 33 4.008 -4.137 -8.249 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.571 -3.347 -8.869 1.00 0.00 H new ATOM 443 N CYS A 34 1.622 -3.662 -5.670 1.00 0.00 N ATOM 444 CA CYS A 34 1.454 -4.836 -4.823 1.00 0.00 C ATOM 445 C CYS A 34 2.462 -5.921 -5.190 1.00 0.00 C ATOM 446 O CYS A 34 3.184 -5.803 -6.180 1.00 0.00 O ATOM 447 CB CYS A 34 0.031 -5.382 -4.949 1.00 0.00 C ATOM 448 SG CYS A 34 -0.586 -6.205 -3.445 1.00 0.00 S ATOM 0 H CYS A 34 0.765 -3.343 -6.122 1.00 0.00 H new ATOM 0 HA CYS A 34 1.631 -4.536 -3.790 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.640 -4.562 -5.203 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.003 -6.090 -5.777 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.355 -5.388 -2.788 1.00 0.00 H new ATOM 453 N SER A 35 2.504 -6.979 -4.386 1.00 0.00 N ATOM 454 CA SER A 35 3.425 -8.084 -4.625 1.00 0.00 C ATOM 455 C SER A 35 2.663 -9.375 -4.906 1.00 0.00 C ATOM 456 O SER A 35 3.071 -10.180 -5.743 1.00 0.00 O ATOM 457 CB SER A 35 4.348 -8.275 -3.420 1.00 0.00 C ATOM 458 OG SER A 35 5.435 -7.366 -3.460 1.00 0.00 O ATOM 0 H SER A 35 1.911 -7.094 -3.564 1.00 0.00 H new ATOM 0 HA SER A 35 4.027 -7.840 -5.500 1.00 0.00 H new ATOM 0 HB2 SER A 35 3.783 -8.131 -2.499 1.00 0.00 H new ATOM 0 HB3 SER A 35 4.725 -9.297 -3.406 1.00 0.00 H new ATOM 0 HG SER A 35 6.009 -7.508 -2.678 1.00 0.00 H new ATOM 464 N VAL A 36 1.553 -9.566 -4.200 1.00 0.00 N ATOM 465 CA VAL A 36 0.732 -10.758 -4.373 1.00 0.00 C ATOM 466 C VAL A 36 -0.089 -10.678 -5.654 1.00 0.00 C ATOM 467 O VAL A 36 -0.201 -11.655 -6.396 1.00 0.00 O ATOM 468 CB VAL A 36 -0.218 -10.963 -3.178 1.00 0.00 C ATOM 469 CG1 VAL A 36 0.571 -11.254 -1.911 1.00 0.00 C ATOM 470 CG2 VAL A 36 -1.111 -9.745 -2.993 1.00 0.00 C ATOM 0 H VAL A 36 1.202 -8.910 -3.502 1.00 0.00 H new ATOM 0 HA VAL A 36 1.414 -11.606 -4.435 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.854 -11.823 -3.385 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -0.118 -11.396 -1.078 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.163 -12.159 -2.051 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.234 -10.416 -1.695 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -1.776 -9.907 -2.145 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -0.494 -8.866 -2.808 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.704 -9.588 -3.894 1.00 0.00 H new ATOM 480 N CYS A 37 -0.664 -9.507 -5.910 1.00 0.00 N ATOM 481 CA CYS A 37 -1.476 -9.298 -7.102 1.00 0.00 C ATOM 482 C CYS A 37 -0.834 -8.266 -8.024 1.00 0.00 C ATOM 483 O CYS A 37 -1.242 -8.106 -9.175 1.00 0.00 O ATOM 484 CB CYS A 37 -2.884 -8.843 -6.712 1.00 0.00 C ATOM 485 SG CYS A 37 -2.977 -7.113 -6.148 1.00 0.00 S ATOM 0 H CYS A 37 -0.582 -8.688 -5.307 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.542 -10.246 -7.637 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.546 -8.971 -7.569 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.258 -9.493 -5.921 1.00 0.00 H new ATOM 0 HG CYS A 37 -2.147 -6.932 -5.164 1.00 0.00 H new ATOM 490 N CYS A 38 0.173 -7.568 -7.511 1.00 0.00 N ATOM 491 CA CYS A 38 0.873 -6.550 -8.287 1.00 0.00 C ATOM 492 C CYS A 38 -0.112 -5.557 -8.895 1.00 0.00 C ATOM 493 O CYS A 38 -0.032 -5.234 -10.080 1.00 0.00 O ATOM 494 CB CYS A 38 1.704 -7.204 -9.392 1.00 0.00 C ATOM 495 SG CYS A 38 2.985 -8.327 -8.786 1.00 0.00 S ATOM 0 H CYS A 38 0.523 -7.688 -6.561 1.00 0.00 H new ATOM 0 HA CYS A 38 1.538 -6.008 -7.614 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.037 -7.755 -10.055 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.174 -6.423 -9.989 1.00 0.00 H new ATOM 0 HG CYS A 38 2.596 -8.866 -7.669 1.00 0.00 H new ATOM 501 N VAL A 39 -1.042 -5.078 -8.075 1.00 0.00 N ATOM 502 CA VAL A 39 -2.044 -4.122 -8.531 1.00 0.00 C ATOM 503 C VAL A 39 -1.836 -2.757 -7.885 1.00 0.00 C ATOM 504 O VAL A 39 -1.391 -2.662 -6.741 1.00 0.00 O ATOM 505 CB VAL A 39 -3.471 -4.613 -8.221 1.00 0.00 C ATOM 506 CG1 VAL A 39 -4.496 -3.561 -8.617 1.00 0.00 C ATOM 507 CG2 VAL A 39 -3.746 -5.930 -8.930 1.00 0.00 C ATOM 0 H VAL A 39 -1.122 -5.336 -7.092 1.00 0.00 H new ATOM 0 HA VAL A 39 -1.926 -4.031 -9.611 1.00 0.00 H new ATOM 0 HB VAL A 39 -3.554 -4.780 -7.147 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.498 -3.926 -8.391 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.309 -2.643 -8.059 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.416 -3.359 -9.685 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -4.758 -6.263 -8.700 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -3.645 -5.792 -10.006 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.032 -6.681 -8.592 1.00 0.00 H new ATOM 517 N SER A 40 -2.162 -1.702 -8.624 1.00 0.00 N ATOM 518 CA SER A 40 -2.008 -0.341 -8.124 1.00 0.00 C ATOM 519 C SER A 40 -3.058 -0.031 -7.061 1.00 0.00 C ATOM 520 O SER A 40 -4.145 -0.607 -7.060 1.00 0.00 O ATOM 521 CB SER A 40 -2.118 0.663 -9.274 1.00 0.00 C ATOM 522 OG SER A 40 -3.372 0.558 -9.924 1.00 0.00 O ATOM 0 H SER A 40 -2.535 -1.763 -9.572 1.00 0.00 H new ATOM 0 HA SER A 40 -1.021 -0.256 -7.670 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.987 1.675 -8.891 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.317 0.488 -9.992 1.00 0.00 H new ATOM 0 HG SER A 40 -3.418 1.211 -10.653 1.00 0.00 H new ATOM 528 N ASN A 41 -2.723 0.885 -6.158 1.00 0.00 N ATOM 529 CA ASN A 41 -3.636 1.272 -5.088 1.00 0.00 C ATOM 530 C ASN A 41 -3.324 2.680 -4.590 1.00 0.00 C ATOM 531 O ASN A 41 -2.319 3.277 -4.975 1.00 0.00 O ATOM 532 CB ASN A 41 -3.548 0.277 -3.929 1.00 0.00 C ATOM 533 CG ASN A 41 -3.660 -1.162 -4.393 1.00 0.00 C ATOM 534 OD1 ASN A 41 -4.687 -1.574 -4.931 1.00 0.00 O ATOM 535 ND2 ASN A 41 -2.600 -1.935 -4.184 1.00 0.00 N ATOM 0 H ASN A 41 -1.827 1.373 -6.146 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.650 1.264 -5.488 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.601 0.415 -3.407 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -4.341 0.488 -3.212 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -2.617 -2.913 -4.474 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -1.769 -1.551 -3.734 1.00 0.00 H new ATOM 542 N ASN A 42 -4.191 3.203 -3.730 1.00 0.00 N ATOM 543 CA ASN A 42 -4.008 4.541 -3.178 1.00 0.00 C ATOM 544 C ASN A 42 -2.833 4.572 -2.206 1.00 0.00 C ATOM 545 O ASN A 42 -2.756 3.762 -1.283 1.00 0.00 O ATOM 546 CB ASN A 42 -5.284 5.002 -2.469 1.00 0.00 C ATOM 547 CG ASN A 42 -6.533 4.702 -3.275 1.00 0.00 C ATOM 548 OD1 ASN A 42 -7.276 3.771 -2.965 1.00 0.00 O ATOM 549 ND2 ASN A 42 -6.770 5.493 -4.315 1.00 0.00 N ATOM 0 H ASN A 42 -5.027 2.721 -3.400 1.00 0.00 H new ATOM 0 HA ASN A 42 -3.793 5.221 -4.002 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -5.355 4.511 -1.498 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -5.225 6.074 -2.281 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -7.596 5.341 -4.894 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -6.126 6.253 -4.535 1.00 0.00 H new ATOM 556 N ALA A 43 -1.920 5.514 -2.420 1.00 0.00 N ATOM 557 CA ALA A 43 -0.750 5.653 -1.562 1.00 0.00 C ATOM 558 C ALA A 43 -1.148 5.664 -0.089 1.00 0.00 C ATOM 559 O ALA A 43 -0.578 4.935 0.722 1.00 0.00 O ATOM 560 CB ALA A 43 0.015 6.920 -1.913 1.00 0.00 C ATOM 0 H ALA A 43 -1.968 6.192 -3.180 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.102 4.793 -1.731 1.00 0.00 H new ATOM 0 HB1 ALA A 43 0.886 7.011 -1.264 1.00 0.00 H new ATOM 0 HB2 ALA A 43 0.340 6.873 -2.952 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.632 7.786 -1.774 1.00 0.00 H new ATOM 566 N GLU A 44 -2.128 6.497 0.248 1.00 0.00 N ATOM 567 CA GLU A 44 -2.600 6.603 1.624 1.00 0.00 C ATOM 568 C GLU A 44 -3.057 5.245 2.148 1.00 0.00 C ATOM 569 O GLU A 44 -2.733 4.860 3.272 1.00 0.00 O ATOM 570 CB GLU A 44 -3.747 7.611 1.717 1.00 0.00 C ATOM 571 CG GLU A 44 -3.395 8.986 1.174 1.00 0.00 C ATOM 572 CD GLU A 44 -4.286 10.079 1.731 1.00 0.00 C ATOM 573 OE1 GLU A 44 -5.471 10.132 1.343 1.00 0.00 O ATOM 574 OE2 GLU A 44 -3.798 10.880 2.555 1.00 0.00 O ATOM 0 H GLU A 44 -2.610 7.107 -0.412 1.00 0.00 H new ATOM 0 HA GLU A 44 -1.771 6.950 2.240 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.606 7.223 1.170 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -4.050 7.708 2.759 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -2.356 9.212 1.414 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -3.476 8.975 0.087 1.00 0.00 H new ATOM 581 N ASP A 45 -3.813 4.525 1.327 1.00 0.00 N ATOM 582 CA ASP A 45 -4.316 3.209 1.707 1.00 0.00 C ATOM 583 C ASP A 45 -3.166 2.262 2.035 1.00 0.00 C ATOM 584 O ASP A 45 -2.354 1.934 1.171 1.00 0.00 O ATOM 585 CB ASP A 45 -5.172 2.623 0.583 1.00 0.00 C ATOM 586 CG ASP A 45 -6.628 3.030 0.690 1.00 0.00 C ATOM 587 OD1 ASP A 45 -6.906 4.247 0.674 1.00 0.00 O ATOM 588 OD2 ASP A 45 -7.490 2.132 0.792 1.00 0.00 O ATOM 0 H ASP A 45 -4.091 4.830 0.394 1.00 0.00 H new ATOM 0 HA ASP A 45 -4.932 3.326 2.599 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -4.776 2.950 -0.379 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -5.099 1.536 0.605 1.00 0.00 H new ATOM 593 N ASN A 46 -3.105 1.827 3.289 1.00 0.00 N ATOM 594 CA ASN A 46 -2.053 0.918 3.732 1.00 0.00 C ATOM 595 C ASN A 46 -2.415 -0.529 3.413 1.00 0.00 C ATOM 596 O ASN A 46 -1.802 -1.463 3.932 1.00 0.00 O ATOM 597 CB ASN A 46 -1.813 1.076 5.235 1.00 0.00 C ATOM 598 CG ASN A 46 -3.102 1.032 6.034 1.00 0.00 C ATOM 599 OD1 ASN A 46 -4.053 1.756 5.739 1.00 0.00 O ATOM 600 ND2 ASN A 46 -3.138 0.180 7.052 1.00 0.00 N ATOM 0 H ASN A 46 -3.771 2.089 4.016 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.138 1.172 3.196 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -1.148 0.284 5.579 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -1.305 2.022 5.422 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -3.978 0.106 7.626 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -2.326 -0.401 7.260 1.00 0.00 H new ATOM 607 N LYS A 47 -3.414 -0.708 2.555 1.00 0.00 N ATOM 608 CA LYS A 47 -3.857 -2.041 2.164 1.00 0.00 C ATOM 609 C LYS A 47 -4.292 -2.062 0.702 1.00 0.00 C ATOM 610 O LYS A 47 -4.513 -1.014 0.094 1.00 0.00 O ATOM 611 CB LYS A 47 -5.011 -2.500 3.058 1.00 0.00 C ATOM 612 CG LYS A 47 -4.560 -3.264 4.290 1.00 0.00 C ATOM 613 CD LYS A 47 -4.494 -4.759 4.025 1.00 0.00 C ATOM 614 CE LYS A 47 -3.967 -5.517 5.234 1.00 0.00 C ATOM 615 NZ LYS A 47 -4.204 -6.982 5.117 1.00 0.00 N ATOM 0 H LYS A 47 -3.932 0.054 2.117 1.00 0.00 H new ATOM 0 HA LYS A 47 -3.018 -2.726 2.285 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -5.585 -1.628 3.372 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -5.682 -3.131 2.475 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.580 -2.905 4.603 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -5.248 -3.069 5.112 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.487 -5.128 3.767 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -3.850 -4.949 3.166 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -2.899 -5.330 5.343 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -4.450 -5.142 6.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.846 -7.461 5.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -5.224 -7.162 5.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -3.708 -7.348 4.279 1.00 0.00 H new ATOM 629 N CYS A 48 -4.416 -3.262 0.144 1.00 0.00 N ATOM 630 CA CYS A 48 -4.826 -3.420 -1.246 1.00 0.00 C ATOM 631 C CYS A 48 -6.347 -3.424 -1.367 1.00 0.00 C ATOM 632 O CYS A 48 -7.061 -3.455 -0.365 1.00 0.00 O ATOM 633 CB CYS A 48 -4.254 -4.716 -1.824 1.00 0.00 C ATOM 634 SG CYS A 48 -4.100 -4.717 -3.639 1.00 0.00 S ATOM 0 H CYS A 48 -4.238 -4.139 0.633 1.00 0.00 H new ATOM 0 HA CYS A 48 -4.436 -2.574 -1.812 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.271 -4.894 -1.387 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.892 -5.548 -1.524 1.00 0.00 H new ATOM 0 HG CYS A 48 -2.938 -5.193 -3.976 1.00 0.00 H new ATOM 639 N VAL A 49 -6.837 -3.392 -2.603 1.00 0.00 N ATOM 640 CA VAL A 49 -8.273 -3.392 -2.856 1.00 0.00 C ATOM 641 C VAL A 49 -8.691 -4.629 -3.644 1.00 0.00 C ATOM 642 O VAL A 49 -9.832 -5.082 -3.549 1.00 0.00 O ATOM 643 CB VAL A 49 -8.707 -2.133 -3.630 1.00 0.00 C ATOM 644 CG1 VAL A 49 -8.251 -0.877 -2.904 1.00 0.00 C ATOM 645 CG2 VAL A 49 -8.161 -2.166 -5.050 1.00 0.00 C ATOM 0 H VAL A 49 -6.261 -3.366 -3.444 1.00 0.00 H new ATOM 0 HA VAL A 49 -8.766 -3.399 -1.884 1.00 0.00 H new ATOM 0 HB VAL A 49 -9.796 -2.118 -3.684 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -8.566 0.003 -3.465 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -8.695 -0.851 -1.909 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -7.165 -0.881 -2.817 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -8.477 -1.269 -5.582 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -7.072 -2.205 -5.020 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -8.542 -3.047 -5.566 1.00 0.00 H new ATOM 655 N SER A 50 -7.760 -5.171 -4.422 1.00 0.00 N ATOM 656 CA SER A 50 -8.032 -6.354 -5.229 1.00 0.00 C ATOM 657 C SER A 50 -7.811 -7.628 -4.419 1.00 0.00 C ATOM 658 O SER A 50 -8.581 -8.584 -4.520 1.00 0.00 O ATOM 659 CB SER A 50 -7.141 -6.366 -6.472 1.00 0.00 C ATOM 660 OG SER A 50 -7.619 -7.290 -7.434 1.00 0.00 O ATOM 0 H SER A 50 -6.810 -4.809 -4.511 1.00 0.00 H new ATOM 0 HA SER A 50 -9.076 -6.318 -5.539 1.00 0.00 H new ATOM 0 HB2 SER A 50 -7.107 -5.368 -6.908 1.00 0.00 H new ATOM 0 HB3 SER A 50 -6.121 -6.626 -6.189 1.00 0.00 H new ATOM 0 HG SER A 50 -7.033 -7.277 -8.219 1.00 0.00 H new ATOM 666 N CYS A 51 -6.754 -7.634 -3.614 1.00 0.00 N ATOM 667 CA CYS A 51 -6.429 -8.788 -2.786 1.00 0.00 C ATOM 668 C CYS A 51 -6.550 -8.446 -1.304 1.00 0.00 C ATOM 669 O CYS A 51 -6.588 -9.334 -0.452 1.00 0.00 O ATOM 670 CB CYS A 51 -5.013 -9.280 -3.093 1.00 0.00 C ATOM 671 SG CYS A 51 -3.696 -8.163 -2.514 1.00 0.00 S ATOM 0 H CYS A 51 -6.107 -6.851 -3.518 1.00 0.00 H new ATOM 0 HA CYS A 51 -7.140 -9.581 -3.017 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -4.872 -10.259 -2.634 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.912 -9.415 -4.170 1.00 0.00 H new ATOM 0 HG CYS A 51 -3.859 -6.988 -3.046 1.00 0.00 H new ATOM 676 N MET A 52 -6.610 -7.153 -1.004 1.00 0.00 N ATOM 677 CA MET A 52 -6.728 -6.693 0.375 1.00 0.00 C ATOM 678 C MET A 52 -5.548 -7.176 1.212 1.00 0.00 C ATOM 679 O MET A 52 -5.713 -7.558 2.371 1.00 0.00 O ATOM 680 CB MET A 52 -8.040 -7.185 0.988 1.00 0.00 C ATOM 681 CG MET A 52 -9.273 -6.759 0.208 1.00 0.00 C ATOM 682 SD MET A 52 -10.809 -7.251 1.014 1.00 0.00 S ATOM 683 CE MET A 52 -10.631 -9.033 1.024 1.00 0.00 C ATOM 0 H MET A 52 -6.579 -6.405 -1.697 1.00 0.00 H new ATOM 0 HA MET A 52 -6.724 -5.603 0.370 1.00 0.00 H new ATOM 0 HB2 MET A 52 -8.017 -8.273 1.050 1.00 0.00 H new ATOM 0 HB3 MET A 52 -8.118 -6.810 2.008 1.00 0.00 H new ATOM 0 HG2 MET A 52 -9.263 -5.676 0.084 1.00 0.00 H new ATOM 0 HG3 MET A 52 -9.235 -7.195 -0.790 1.00 0.00 H new ATOM 0 HE1 MET A 52 -11.598 -9.496 0.830 1.00 0.00 H new ATOM 0 HE2 MET A 52 -9.924 -9.332 0.251 1.00 0.00 H new ATOM 0 HE3 MET A 52 -10.262 -9.356 1.997 1.00 0.00 H new ATOM 693 N SER A 53 -4.359 -7.158 0.618 1.00 0.00 N ATOM 694 CA SER A 53 -3.153 -7.599 1.309 1.00 0.00 C ATOM 695 C SER A 53 -2.368 -6.406 1.846 1.00 0.00 C ATOM 696 O SER A 53 -2.400 -5.319 1.271 1.00 0.00 O ATOM 697 CB SER A 53 -2.272 -8.421 0.366 1.00 0.00 C ATOM 698 OG SER A 53 -1.056 -8.787 0.994 1.00 0.00 O ATOM 0 H SER A 53 -4.205 -6.843 -0.340 1.00 0.00 H new ATOM 0 HA SER A 53 -3.453 -8.223 2.151 1.00 0.00 H new ATOM 0 HB2 SER A 53 -2.807 -9.317 0.052 1.00 0.00 H new ATOM 0 HB3 SER A 53 -2.061 -7.844 -0.534 1.00 0.00 H new ATOM 0 HG SER A 53 -0.512 -9.313 0.371 1.00 0.00 H new ATOM 704 N GLU A 54 -1.664 -6.619 2.953 1.00 0.00 N ATOM 705 CA GLU A 54 -0.871 -5.562 3.569 1.00 0.00 C ATOM 706 C GLU A 54 0.058 -4.913 2.547 1.00 0.00 C ATOM 707 O GLU A 54 0.441 -5.535 1.556 1.00 0.00 O ATOM 708 CB GLU A 54 -0.054 -6.120 4.736 1.00 0.00 C ATOM 709 CG GLU A 54 -0.905 -6.661 5.872 1.00 0.00 C ATOM 710 CD GLU A 54 -1.211 -5.612 6.923 1.00 0.00 C ATOM 711 OE1 GLU A 54 -0.405 -4.670 7.072 1.00 0.00 O ATOM 712 OE2 GLU A 54 -2.256 -5.732 7.596 1.00 0.00 O ATOM 0 H GLU A 54 -1.627 -7.514 3.441 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.556 -4.802 3.946 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.593 -6.916 4.367 1.00 0.00 H new ATOM 0 HB3 GLU A 54 0.595 -5.334 5.122 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.840 -7.048 5.468 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.389 -7.499 6.340 1.00 0.00 H new ATOM 719 N LYS A 55 0.416 -3.658 2.796 1.00 0.00 N ATOM 720 CA LYS A 55 1.301 -2.923 1.900 1.00 0.00 C ATOM 721 C LYS A 55 2.724 -2.888 2.447 1.00 0.00 C ATOM 722 O LYS A 55 2.955 -2.617 3.626 1.00 0.00 O ATOM 723 CB LYS A 55 0.785 -1.496 1.699 1.00 0.00 C ATOM 724 CG LYS A 55 1.747 -0.604 0.932 1.00 0.00 C ATOM 725 CD LYS A 55 1.315 0.852 0.978 1.00 0.00 C ATOM 726 CE LYS A 55 2.269 1.742 0.197 1.00 0.00 C ATOM 727 NZ LYS A 55 3.430 2.172 1.024 1.00 0.00 N ATOM 0 H LYS A 55 0.107 -3.128 3.611 1.00 0.00 H new ATOM 0 HA LYS A 55 1.313 -3.438 0.939 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -0.165 -1.534 1.167 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.587 -1.049 2.673 1.00 0.00 H new ATOM 0 HG2 LYS A 55 2.748 -0.701 1.352 1.00 0.00 H new ATOM 0 HG3 LYS A 55 1.803 -0.935 -0.105 1.00 0.00 H new ATOM 0 HD2 LYS A 55 0.309 0.947 0.568 1.00 0.00 H new ATOM 0 HD3 LYS A 55 1.270 1.187 2.014 1.00 0.00 H new ATOM 0 HE2 LYS A 55 2.628 1.206 -0.682 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.734 2.621 -0.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 4.056 2.777 0.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 3.090 2.705 1.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 3.956 1.335 1.346 1.00 0.00 H new