USER MOD reduce.3.24.130724 H: found=0, std=0, add=166, rem=0, adj=10 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= -0.197 USER MOD Set 1.2: A 37 CYS SG : rot -57:sc= -4.25! USER MOD Set 1.3: A 41 ASN : amide:sc= -2.24 K(o=-9.8,f=-10!) USER MOD Set 1.4: A 48 CYS SG : rot 138:sc= 1.07 USER MOD Set 1.5: A 51 CYS SG : rot -55:sc= -4.15! USER MOD Single : A 31 SER OG : rot -78:sc= 0.0235 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 CYS SG : rot -23:sc= 0.00227 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= 0.762 K(o=0.76,f=-0.79) USER MOD Single : A 46 ASN : amide:sc= -1.17 K(o=-1.2,f=-3.7!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) 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 1.559 6.229 -6.041 1.00 0.00 N ATOM 394 CA SER A 31 0.855 4.960 -5.895 1.00 0.00 C ATOM 395 C SER A 31 1.835 3.822 -5.631 1.00 0.00 C ATOM 396 O SER A 31 2.928 3.786 -6.196 1.00 0.00 O ATOM 397 CB SER A 31 0.033 4.661 -7.150 1.00 0.00 C ATOM 398 OG SER A 31 -1.148 5.443 -7.185 1.00 0.00 O ATOM 0 HA SER A 31 0.183 5.042 -5.041 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.633 4.863 -8.038 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.227 3.603 -7.174 1.00 0.00 H new ATOM 0 HG SER A 31 -1.813 5.058 -6.577 1.00 0.00 H new ATOM 404 N TRP A 32 1.436 2.893 -4.770 1.00 0.00 N ATOM 405 CA TRP A 32 2.279 1.752 -4.431 1.00 0.00 C ATOM 406 C TRP A 32 1.735 0.470 -5.051 1.00 0.00 C ATOM 407 O TRP A 32 0.592 0.088 -4.804 1.00 0.00 O ATOM 408 CB TRP A 32 2.376 1.597 -2.912 1.00 0.00 C ATOM 409 CG TRP A 32 1.069 1.250 -2.266 1.00 0.00 C ATOM 410 CD1 TRP A 32 0.097 2.120 -1.862 1.00 0.00 C ATOM 411 CD2 TRP A 32 0.593 -0.062 -1.947 1.00 0.00 C ATOM 412 NE1 TRP A 32 -0.954 1.429 -1.312 1.00 0.00 N ATOM 413 CE2 TRP A 32 -0.675 0.088 -1.352 1.00 0.00 C ATOM 414 CE3 TRP A 32 1.113 -1.349 -2.107 1.00 0.00 C ATOM 415 CZ2 TRP A 32 -1.427 -1.000 -0.918 1.00 0.00 C ATOM 416 CZ3 TRP A 32 0.366 -2.428 -1.675 1.00 0.00 C ATOM 417 CH2 TRP A 32 -0.893 -2.249 -1.088 1.00 0.00 C ATOM 0 H TRP A 32 0.534 2.907 -4.294 1.00 0.00 H new ATOM 0 HA TRP A 32 3.275 1.935 -4.835 1.00 0.00 H new ATOM 0 HB2 TRP A 32 3.106 0.821 -2.679 1.00 0.00 H new ATOM 0 HB3 TRP A 32 2.750 2.526 -2.482 1.00 0.00 H new ATOM 0 HD1 TRP A 32 0.148 3.194 -1.961 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.805 1.846 -0.935 1.00 0.00 H new ATOM 0 HE3 TRP A 32 2.082 -1.498 -2.560 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -2.397 -0.864 -0.463 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.760 -3.427 -1.792 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -1.453 -3.113 -0.763 1.00 0.00 H new ATOM 428 N GLU A 33 2.562 -0.190 -5.857 1.00 0.00 N ATOM 429 CA GLU A 33 2.161 -1.429 -6.512 1.00 0.00 C ATOM 430 C GLU A 33 2.196 -2.598 -5.532 1.00 0.00 C ATOM 431 O GLU A 33 3.004 -2.622 -4.604 1.00 0.00 O ATOM 432 CB GLU A 33 3.076 -1.721 -7.704 1.00 0.00 C ATOM 433 CG GLU A 33 2.498 -2.729 -8.682 1.00 0.00 C ATOM 434 CD GLU A 33 3.567 -3.422 -9.505 1.00 0.00 C ATOM 435 OE1 GLU A 33 4.342 -4.213 -8.928 1.00 0.00 O ATOM 436 OE2 GLU A 33 3.629 -3.172 -10.727 1.00 0.00 O ATOM 0 H GLU A 33 3.512 0.113 -6.071 1.00 0.00 H new ATOM 0 HA GLU A 33 1.138 -1.307 -6.869 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.278 -0.789 -8.233 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.032 -2.092 -7.335 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.926 -3.477 -8.132 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.801 -2.223 -9.350 1.00 0.00 H new ATOM 443 N CYS A 34 1.312 -3.568 -5.746 1.00 0.00 N ATOM 444 CA CYS A 34 1.240 -4.740 -4.883 1.00 0.00 C ATOM 445 C CYS A 34 2.293 -5.772 -5.277 1.00 0.00 C ATOM 446 O CYS A 34 2.983 -5.617 -6.284 1.00 0.00 O ATOM 447 CB CYS A 34 -0.155 -5.366 -4.954 1.00 0.00 C ATOM 448 SG CYS A 34 -0.673 -6.203 -3.421 1.00 0.00 S ATOM 0 H CYS A 34 0.636 -3.565 -6.510 1.00 0.00 H new ATOM 0 HA CYS A 34 1.436 -4.419 -3.860 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.879 -4.587 -5.193 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.178 -6.085 -5.773 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.463 -5.422 -2.746 1.00 0.00 H new ATOM 453 N SER A 35 2.409 -6.826 -4.475 1.00 0.00 N ATOM 454 CA SER A 35 3.380 -7.882 -4.737 1.00 0.00 C ATOM 455 C SER A 35 2.679 -9.211 -5.001 1.00 0.00 C ATOM 456 O SER A 35 3.117 -10.003 -5.835 1.00 0.00 O ATOM 457 CB SER A 35 4.341 -8.025 -3.556 1.00 0.00 C ATOM 458 OG SER A 35 5.389 -8.931 -3.858 1.00 0.00 O ATOM 0 H SER A 35 1.843 -6.971 -3.639 1.00 0.00 H new ATOM 0 HA SER A 35 3.947 -7.607 -5.626 1.00 0.00 H new ATOM 0 HB2 SER A 35 4.760 -7.051 -3.304 1.00 0.00 H new ATOM 0 HB3 SER A 35 3.795 -8.374 -2.679 1.00 0.00 H new ATOM 0 HG SER A 35 5.991 -9.004 -3.088 1.00 0.00 H new ATOM 464 N VAL A 36 1.586 -9.449 -4.282 1.00 0.00 N ATOM 465 CA VAL A 36 0.822 -10.682 -4.438 1.00 0.00 C ATOM 466 C VAL A 36 -0.012 -10.654 -5.713 1.00 0.00 C ATOM 467 O VAL A 36 -0.078 -11.641 -6.447 1.00 0.00 O ATOM 468 CB VAL A 36 -0.108 -10.921 -3.234 1.00 0.00 C ATOM 469 CG1 VAL A 36 0.703 -11.131 -1.965 1.00 0.00 C ATOM 470 CG2 VAL A 36 -1.077 -9.759 -3.071 1.00 0.00 C ATOM 0 H VAL A 36 1.210 -8.805 -3.586 1.00 0.00 H new ATOM 0 HA VAL A 36 1.544 -11.497 -4.498 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.688 -11.825 -3.419 1.00 0.00 H new ATOM 0 HG11 VAL A 36 0.028 -11.298 -1.125 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.352 -11.998 -2.087 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.311 -10.247 -1.771 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -1.727 -9.944 -2.216 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -0.517 -8.838 -2.908 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.682 -9.661 -3.972 1.00 0.00 H new ATOM 480 N CYS A 37 -0.648 -9.517 -5.973 1.00 0.00 N ATOM 481 CA CYS A 37 -1.479 -9.358 -7.160 1.00 0.00 C ATOM 482 C CYS A 37 -0.875 -8.331 -8.114 1.00 0.00 C ATOM 483 O CYS A 37 -1.259 -8.253 -9.282 1.00 0.00 O ATOM 484 CB CYS A 37 -2.895 -8.933 -6.765 1.00 0.00 C ATOM 485 SG CYS A 37 -3.020 -7.210 -6.188 1.00 0.00 S ATOM 0 H CYS A 37 -0.604 -8.691 -5.376 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.525 -10.320 -7.671 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.555 -9.067 -7.622 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.256 -9.596 -5.978 1.00 0.00 H new ATOM 0 HG CYS A 37 -2.218 -7.030 -5.181 1.00 0.00 H new ATOM 490 N CYS A 38 0.070 -7.547 -7.608 1.00 0.00 N ATOM 491 CA CYS A 38 0.727 -6.524 -8.414 1.00 0.00 C ATOM 492 C CYS A 38 -0.293 -5.545 -8.986 1.00 0.00 C ATOM 493 O CYS A 38 -0.270 -5.233 -10.177 1.00 0.00 O ATOM 494 CB CYS A 38 1.522 -7.172 -9.548 1.00 0.00 C ATOM 495 SG CYS A 38 3.132 -7.821 -9.043 1.00 0.00 S ATOM 0 H CYS A 38 0.399 -7.600 -6.644 1.00 0.00 H new ATOM 0 HA CYS A 38 1.411 -5.972 -7.770 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.932 -7.984 -9.973 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.670 -6.437 -10.339 1.00 0.00 H new ATOM 0 HG CYS A 38 3.525 -7.215 -7.962 1.00 0.00 H new ATOM 501 N VAL A 39 -1.189 -5.064 -8.130 1.00 0.00 N ATOM 502 CA VAL A 39 -2.218 -4.120 -8.550 1.00 0.00 C ATOM 503 C VAL A 39 -2.014 -2.757 -7.898 1.00 0.00 C ATOM 504 O VAL A 39 -1.683 -2.667 -6.716 1.00 0.00 O ATOM 505 CB VAL A 39 -3.628 -4.636 -8.204 1.00 0.00 C ATOM 506 CG1 VAL A 39 -4.682 -3.613 -8.598 1.00 0.00 C ATOM 507 CG2 VAL A 39 -3.888 -5.971 -8.885 1.00 0.00 C ATOM 0 H VAL A 39 -1.223 -5.313 -7.141 1.00 0.00 H new ATOM 0 HA VAL A 39 -2.131 -4.018 -9.632 1.00 0.00 H new ATOM 0 HB VAL A 39 -3.687 -4.786 -7.126 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.671 -3.995 -8.346 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.504 -2.682 -8.060 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.627 -3.428 -9.671 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -4.888 -6.321 -8.630 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -3.811 -5.849 -9.965 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.152 -6.701 -8.548 1.00 0.00 H new ATOM 517 N SER A 40 -2.213 -1.699 -8.677 1.00 0.00 N ATOM 518 CA SER A 40 -2.047 -0.339 -8.176 1.00 0.00 C ATOM 519 C SER A 40 -3.126 -0.003 -7.151 1.00 0.00 C ATOM 520 O SER A 40 -4.211 -0.583 -7.162 1.00 0.00 O ATOM 521 CB SER A 40 -2.096 0.662 -9.332 1.00 0.00 C ATOM 522 OG SER A 40 -3.351 0.622 -9.988 1.00 0.00 O ATOM 0 H SER A 40 -2.489 -1.757 -9.657 1.00 0.00 H new ATOM 0 HA SER A 40 -1.074 -0.273 -7.689 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.911 1.668 -8.954 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.302 0.438 -10.045 1.00 0.00 H new ATOM 0 HG SER A 40 -3.358 1.272 -10.722 1.00 0.00 H new ATOM 528 N ASN A 41 -2.818 0.939 -6.265 1.00 0.00 N ATOM 529 CA ASN A 41 -3.761 1.354 -5.232 1.00 0.00 C ATOM 530 C ASN A 41 -3.464 2.776 -4.765 1.00 0.00 C ATOM 531 O ASN A 41 -2.446 3.360 -5.130 1.00 0.00 O ATOM 532 CB ASN A 41 -3.702 0.392 -4.044 1.00 0.00 C ATOM 533 CG ASN A 41 -3.903 -1.053 -4.459 1.00 0.00 C ATOM 534 OD1 ASN A 41 -4.977 -1.433 -4.926 1.00 0.00 O ATOM 535 ND2 ASN A 41 -2.867 -1.866 -4.291 1.00 0.00 N ATOM 0 H ASN A 41 -1.924 1.429 -6.241 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.764 1.333 -5.659 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.738 0.493 -3.546 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -4.467 0.668 -3.318 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -2.942 -2.849 -4.553 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -1.996 -1.508 -3.900 1.00 0.00 H new ATOM 542 N ASN A 42 -4.362 3.325 -3.953 1.00 0.00 N ATOM 543 CA ASN A 42 -4.197 4.678 -3.435 1.00 0.00 C ATOM 544 C ASN A 42 -2.972 4.769 -2.530 1.00 0.00 C ATOM 545 O ASN A 42 -2.808 3.969 -1.609 1.00 0.00 O ATOM 546 CB ASN A 42 -5.447 5.107 -2.664 1.00 0.00 C ATOM 547 CG ASN A 42 -6.704 5.024 -3.509 1.00 0.00 C ATOM 548 OD1 ASN A 42 -6.652 5.147 -4.732 1.00 0.00 O ATOM 549 ND2 ASN A 42 -7.842 4.815 -2.857 1.00 0.00 N ATOM 0 H ASN A 42 -5.211 2.854 -3.640 1.00 0.00 H new ATOM 0 HA ASN A 42 -4.052 5.349 -4.282 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -5.562 4.475 -1.783 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -5.318 6.129 -2.308 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -8.720 4.750 -3.372 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -7.838 4.719 -1.842 1.00 0.00 H new ATOM 556 N ALA A 43 -2.115 5.749 -2.799 1.00 0.00 N ATOM 557 CA ALA A 43 -0.907 5.946 -2.009 1.00 0.00 C ATOM 558 C ALA A 43 -1.219 5.929 -0.516 1.00 0.00 C ATOM 559 O ALA A 43 -0.490 5.328 0.272 1.00 0.00 O ATOM 560 CB ALA A 43 -0.231 7.253 -2.394 1.00 0.00 C ATOM 0 H ALA A 43 -2.236 6.419 -3.559 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.226 5.122 -2.221 1.00 0.00 H new ATOM 0 HB1 ALA A 43 0.670 7.387 -1.795 1.00 0.00 H new ATOM 0 HB2 ALA A 43 0.036 7.227 -3.451 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.914 8.083 -2.212 1.00 0.00 H new ATOM 566 N GLU A 44 -2.306 6.593 -0.136 1.00 0.00 N ATOM 567 CA GLU A 44 -2.712 6.655 1.263 1.00 0.00 C ATOM 568 C GLU A 44 -3.106 5.273 1.777 1.00 0.00 C ATOM 569 O GLU A 44 -2.689 4.859 2.859 1.00 0.00 O ATOM 570 CB GLU A 44 -3.881 7.627 1.436 1.00 0.00 C ATOM 571 CG GLU A 44 -5.100 7.266 0.605 1.00 0.00 C ATOM 572 CD GLU A 44 -6.259 8.219 0.826 1.00 0.00 C ATOM 573 OE1 GLU A 44 -6.734 8.318 1.977 1.00 0.00 O ATOM 574 OE2 GLU A 44 -6.692 8.864 -0.152 1.00 0.00 O ATOM 0 H GLU A 44 -2.921 7.095 -0.777 1.00 0.00 H new ATOM 0 HA GLU A 44 -1.863 7.012 1.845 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.165 7.657 2.488 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -3.552 8.630 1.166 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -4.829 7.268 -0.451 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -5.416 6.252 0.851 1.00 0.00 H new ATOM 581 N ASP A 45 -3.911 4.565 0.993 1.00 0.00 N ATOM 582 CA ASP A 45 -4.361 3.229 1.367 1.00 0.00 C ATOM 583 C ASP A 45 -3.174 2.309 1.630 1.00 0.00 C ATOM 584 O ASP A 45 -2.466 1.913 0.705 1.00 0.00 O ATOM 585 CB ASP A 45 -5.246 2.639 0.268 1.00 0.00 C ATOM 586 CG ASP A 45 -6.688 3.095 0.378 1.00 0.00 C ATOM 587 OD1 ASP A 45 -7.203 3.161 1.513 1.00 0.00 O ATOM 588 OD2 ASP A 45 -7.301 3.384 -0.671 1.00 0.00 O ATOM 0 H ASP A 45 -4.265 4.893 0.095 1.00 0.00 H new ATOM 0 HA ASP A 45 -4.943 3.313 2.285 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -4.851 2.926 -0.706 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -5.207 1.551 0.319 1.00 0.00 H new ATOM 593 N ASN A 46 -2.961 1.973 2.899 1.00 0.00 N ATOM 594 CA ASN A 46 -1.858 1.100 3.284 1.00 0.00 C ATOM 595 C ASN A 46 -2.212 -0.364 3.040 1.00 0.00 C ATOM 596 O ASN A 46 -1.511 -1.268 3.497 1.00 0.00 O ATOM 597 CB ASN A 46 -1.502 1.313 4.756 1.00 0.00 C ATOM 598 CG ASN A 46 -0.034 1.059 5.039 1.00 0.00 C ATOM 599 OD1 ASN A 46 0.841 1.570 4.341 1.00 0.00 O ATOM 600 ND2 ASN A 46 0.242 0.265 6.067 1.00 0.00 N ATOM 0 H ASN A 46 -3.538 2.292 3.677 1.00 0.00 H new ATOM 0 HA ASN A 46 -0.995 1.353 2.669 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -1.753 2.334 5.044 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -2.108 0.650 5.373 1.00 0.00 H new ATOM 0 HD21 ASN A 46 1.212 0.057 6.305 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -0.516 -0.137 6.619 1.00 0.00 H new ATOM 607 N LYS A 47 -3.304 -0.591 2.318 1.00 0.00 N ATOM 608 CA LYS A 47 -3.751 -1.944 2.011 1.00 0.00 C ATOM 609 C LYS A 47 -4.262 -2.037 0.577 1.00 0.00 C ATOM 610 O LYS A 47 -4.551 -1.021 -0.056 1.00 0.00 O ATOM 611 CB LYS A 47 -4.852 -2.372 2.984 1.00 0.00 C ATOM 612 CG LYS A 47 -4.324 -2.893 4.310 1.00 0.00 C ATOM 613 CD LYS A 47 -5.368 -3.719 5.041 1.00 0.00 C ATOM 614 CE LYS A 47 -4.908 -4.085 6.444 1.00 0.00 C ATOM 615 NZ LYS A 47 -5.279 -3.040 7.438 1.00 0.00 N ATOM 0 H LYS A 47 -3.896 0.146 1.934 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.898 -2.614 2.118 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -5.509 -1.523 3.173 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -5.459 -3.146 2.515 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.436 -3.500 4.135 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.019 -2.054 4.936 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.302 -3.159 5.098 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.575 -4.628 4.476 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.351 -5.037 6.735 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -3.827 -4.223 6.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -4.948 -3.326 8.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.835 -2.137 7.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -6.313 -2.926 7.453 1.00 0.00 H new ATOM 629 N CYS A 48 -4.371 -3.260 0.070 1.00 0.00 N ATOM 630 CA CYS A 48 -4.848 -3.486 -1.289 1.00 0.00 C ATOM 631 C CYS A 48 -6.371 -3.578 -1.323 1.00 0.00 C ATOM 632 O CYS A 48 -7.024 -3.631 -0.281 1.00 0.00 O ATOM 633 CB CYS A 48 -4.235 -4.766 -1.860 1.00 0.00 C ATOM 634 SG CYS A 48 -4.165 -4.808 -3.680 1.00 0.00 S ATOM 0 H CYS A 48 -4.135 -4.111 0.581 1.00 0.00 H new ATOM 0 HA CYS A 48 -4.540 -2.639 -1.902 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.225 -4.880 -1.465 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.813 -5.621 -1.509 1.00 0.00 H new ATOM 0 HG CYS A 48 -3.019 -5.290 -4.059 1.00 0.00 H new ATOM 639 N VAL A 49 -6.930 -3.598 -2.528 1.00 0.00 N ATOM 640 CA VAL A 49 -8.375 -3.685 -2.699 1.00 0.00 C ATOM 641 C VAL A 49 -8.767 -4.974 -3.412 1.00 0.00 C ATOM 642 O VAL A 49 -9.816 -5.556 -3.134 1.00 0.00 O ATOM 643 CB VAL A 49 -8.920 -2.485 -3.496 1.00 0.00 C ATOM 644 CG1 VAL A 49 -8.609 -1.181 -2.777 1.00 0.00 C ATOM 645 CG2 VAL A 49 -8.345 -2.476 -4.905 1.00 0.00 C ATOM 0 H VAL A 49 -6.404 -3.555 -3.401 1.00 0.00 H new ATOM 0 HA VAL A 49 -8.812 -3.677 -1.701 1.00 0.00 H new ATOM 0 HB VAL A 49 -10.003 -2.582 -3.570 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -9.002 -0.344 -3.355 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -9.073 -1.190 -1.791 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -7.530 -1.073 -2.670 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -8.741 -1.622 -5.454 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -7.259 -2.403 -4.854 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -8.623 -3.397 -5.417 1.00 0.00 H new ATOM 655 N SER A 50 -7.918 -5.417 -4.334 1.00 0.00 N ATOM 656 CA SER A 50 -8.176 -6.636 -5.090 1.00 0.00 C ATOM 657 C SER A 50 -7.885 -7.872 -4.244 1.00 0.00 C ATOM 658 O SER A 50 -8.649 -8.838 -4.250 1.00 0.00 O ATOM 659 CB SER A 50 -7.327 -6.663 -6.362 1.00 0.00 C ATOM 660 OG SER A 50 -7.918 -7.486 -7.352 1.00 0.00 O ATOM 0 H SER A 50 -7.045 -4.949 -4.575 1.00 0.00 H new ATOM 0 HA SER A 50 -9.230 -6.646 -5.366 1.00 0.00 H new ATOM 0 HB2 SER A 50 -7.212 -5.650 -6.748 1.00 0.00 H new ATOM 0 HB3 SER A 50 -6.328 -7.030 -6.128 1.00 0.00 H new ATOM 0 HG SER A 50 -7.357 -7.485 -8.156 1.00 0.00 H new ATOM 666 N CYS A 51 -6.774 -7.834 -3.515 1.00 0.00 N ATOM 667 CA CYS A 51 -6.379 -8.949 -2.664 1.00 0.00 C ATOM 668 C CYS A 51 -6.415 -8.549 -1.192 1.00 0.00 C ATOM 669 O CYS A 51 -6.426 -9.403 -0.306 1.00 0.00 O ATOM 670 CB CYS A 51 -4.976 -9.433 -3.038 1.00 0.00 C ATOM 671 SG CYS A 51 -3.642 -8.297 -2.540 1.00 0.00 S ATOM 0 H CYS A 51 -6.131 -7.042 -3.497 1.00 0.00 H new ATOM 0 HA CYS A 51 -7.089 -9.761 -2.820 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -4.803 -10.405 -2.576 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.929 -9.581 -4.117 1.00 0.00 H new ATOM 0 HG CYS A 51 -3.871 -7.116 -3.033 1.00 0.00 H new ATOM 676 N MET A 52 -6.434 -7.244 -0.939 1.00 0.00 N ATOM 677 CA MET A 52 -6.470 -6.731 0.425 1.00 0.00 C ATOM 678 C MET A 52 -5.278 -7.240 1.229 1.00 0.00 C ATOM 679 O MET A 52 -5.434 -7.717 2.353 1.00 0.00 O ATOM 680 CB MET A 52 -7.775 -7.138 1.112 1.00 0.00 C ATOM 681 CG MET A 52 -9.014 -6.538 0.467 1.00 0.00 C ATOM 682 SD MET A 52 -10.508 -6.822 1.436 1.00 0.00 S ATOM 683 CE MET A 52 -11.772 -6.380 0.247 1.00 0.00 C ATOM 0 H MET A 52 -6.425 -6.523 -1.661 1.00 0.00 H new ATOM 0 HA MET A 52 -6.417 -5.643 0.379 1.00 0.00 H new ATOM 0 HB2 MET A 52 -7.859 -8.225 1.100 1.00 0.00 H new ATOM 0 HB3 MET A 52 -7.736 -6.833 2.158 1.00 0.00 H new ATOM 0 HG2 MET A 52 -8.868 -5.466 0.337 1.00 0.00 H new ATOM 0 HG3 MET A 52 -9.144 -6.965 -0.528 1.00 0.00 H new ATOM 0 HE1 MET A 52 -12.756 -6.504 0.699 1.00 0.00 H new ATOM 0 HE2 MET A 52 -11.640 -5.341 -0.055 1.00 0.00 H new ATOM 0 HE3 MET A 52 -11.691 -7.026 -0.627 1.00 0.00 H new ATOM 693 N SER A 53 -4.088 -7.134 0.647 1.00 0.00 N ATOM 694 CA SER A 53 -2.870 -7.587 1.308 1.00 0.00 C ATOM 695 C SER A 53 -2.094 -6.408 1.886 1.00 0.00 C ATOM 696 O SER A 53 -2.040 -5.334 1.287 1.00 0.00 O ATOM 697 CB SER A 53 -1.988 -8.360 0.325 1.00 0.00 C ATOM 698 OG SER A 53 -0.776 -8.765 0.938 1.00 0.00 O ATOM 0 H SER A 53 -3.941 -6.738 -0.282 1.00 0.00 H new ATOM 0 HA SER A 53 -3.155 -8.248 2.127 1.00 0.00 H new ATOM 0 HB2 SER A 53 -2.525 -9.236 -0.040 1.00 0.00 H new ATOM 0 HB3 SER A 53 -1.770 -7.736 -0.542 1.00 0.00 H new ATOM 0 HG SER A 53 -0.231 -9.258 0.290 1.00 0.00 H new ATOM 704 N GLU A 54 -1.496 -6.617 3.055 1.00 0.00 N ATOM 705 CA GLU A 54 -0.724 -5.570 3.715 1.00 0.00 C ATOM 706 C GLU A 54 0.357 -5.024 2.786 1.00 0.00 C ATOM 707 O GLU A 54 0.949 -5.763 2.000 1.00 0.00 O ATOM 708 CB GLU A 54 -0.085 -6.109 4.997 1.00 0.00 C ATOM 709 CG GLU A 54 -1.091 -6.429 6.090 1.00 0.00 C ATOM 710 CD GLU A 54 -1.370 -5.244 6.993 1.00 0.00 C ATOM 711 OE1 GLU A 54 -0.563 -4.290 6.984 1.00 0.00 O ATOM 712 OE2 GLU A 54 -2.393 -5.269 7.708 1.00 0.00 O ATOM 0 H GLU A 54 -1.531 -7.500 3.564 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.404 -4.758 3.970 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.480 -7.010 4.760 1.00 0.00 H new ATOM 0 HB3 GLU A 54 0.628 -5.375 5.374 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -2.024 -6.761 5.634 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.717 -7.258 6.691 1.00 0.00 H new ATOM 719 N LYS A 55 0.609 -3.723 2.882 1.00 0.00 N ATOM 720 CA LYS A 55 1.618 -3.075 2.053 1.00 0.00 C ATOM 721 C LYS A 55 2.993 -3.153 2.708 1.00 0.00 C ATOM 722 O LYS A 55 3.152 -2.911 3.905 1.00 0.00 O ATOM 723 CB LYS A 55 1.242 -1.612 1.806 1.00 0.00 C ATOM 724 CG LYS A 55 2.233 -0.869 0.928 1.00 0.00 C ATOM 725 CD LYS A 55 1.817 0.577 0.716 1.00 0.00 C ATOM 726 CE LYS A 55 2.296 1.467 1.852 1.00 0.00 C ATOM 727 NZ LYS A 55 3.650 2.026 1.585 1.00 0.00 N ATOM 0 H LYS A 55 0.128 -3.096 3.527 1.00 0.00 H new ATOM 0 HA LYS A 55 1.659 -3.600 1.099 1.00 0.00 H new ATOM 0 HB2 LYS A 55 0.257 -1.572 1.341 1.00 0.00 H new ATOM 0 HB3 LYS A 55 1.163 -1.099 2.765 1.00 0.00 H new ATOM 0 HG2 LYS A 55 3.221 -0.900 1.387 1.00 0.00 H new ATOM 0 HG3 LYS A 55 2.313 -1.370 -0.036 1.00 0.00 H new ATOM 0 HD2 LYS A 55 2.224 0.939 -0.228 1.00 0.00 H new ATOM 0 HD3 LYS A 55 0.731 0.637 0.639 1.00 0.00 H new ATOM 0 HE2 LYS A 55 1.588 2.283 1.997 1.00 0.00 H new ATOM 0 HE3 LYS A 55 2.316 0.894 2.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 3.941 2.627 2.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 4.331 1.248 1.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 3.625 2.594 0.714 1.00 0.00 H new