USER MOD reduce.3.24.130724 H: found=0, std=0, add=166, rem=0, adj=13 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 70:sc= -0.619 USER MOD Set 1.2: A 37 CYS SG : rot -53:sc= -4.26! USER MOD Set 1.3: A 41 ASN : amide:sc= -2.2 K(o=-7.8,f=-9.2!) USER MOD Set 1.4: A 48 CYS SG : rot 136:sc= 1.16 USER MOD Set 1.5: A 51 CYS SG : rot -57:sc= -2.99! USER MOD Set 1.6: A 53 SER OG : rot -99:sc= 1.11 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 CYS SG : rot -14:sc= 0.328 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= 0.916 K(o=0.92,f=0) USER MOD Single : A 46 ASN :FLIP amide:sc= 0.568 F(o=0,f=0.57) USER MOD Single : A 47 LYS NZ :NH3+ 152:sc= -0.0405 (180deg=-0.634) 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 55 LYS NZ :NH3+ -160:sc= -0.0168 (180deg=-0.214) USER MOD ----------------------------------------------------------------- ATOM 393 N SER A 31 1.909 6.194 -5.679 1.00 0.00 N ATOM 394 CA SER A 31 1.217 4.920 -5.522 1.00 0.00 C ATOM 395 C SER A 31 2.204 3.801 -5.205 1.00 0.00 C ATOM 396 O SER A 31 3.415 3.968 -5.349 1.00 0.00 O ATOM 397 CB SER A 31 0.435 4.581 -6.793 1.00 0.00 C ATOM 398 OG SER A 31 1.292 4.066 -7.797 1.00 0.00 O ATOM 0 HA SER A 31 0.520 5.013 -4.689 1.00 0.00 H new ATOM 0 HB2 SER A 31 -0.340 3.850 -6.563 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.068 5.474 -7.163 1.00 0.00 H new ATOM 0 HG SER A 31 0.768 3.856 -8.598 1.00 0.00 H new ATOM 404 N TRP A 32 1.677 2.661 -4.774 1.00 0.00 N ATOM 405 CA TRP A 32 2.512 1.513 -4.437 1.00 0.00 C ATOM 406 C TRP A 32 2.002 0.250 -5.121 1.00 0.00 C ATOM 407 O TRP A 32 0.846 -0.136 -4.950 1.00 0.00 O ATOM 408 CB TRP A 32 2.545 1.309 -2.921 1.00 0.00 C ATOM 409 CG TRP A 32 1.186 1.122 -2.317 1.00 0.00 C ATOM 410 CD1 TRP A 32 0.240 2.085 -2.113 1.00 0.00 C ATOM 411 CD2 TRP A 32 0.623 -0.104 -1.838 1.00 0.00 C ATOM 412 NE1 TRP A 32 -0.877 1.532 -1.535 1.00 0.00 N ATOM 413 CE2 TRP A 32 -0.668 0.190 -1.357 1.00 0.00 C ATOM 414 CE3 TRP A 32 1.082 -1.422 -1.770 1.00 0.00 C ATOM 415 CZ2 TRP A 32 -1.501 -0.785 -0.816 1.00 0.00 C ATOM 416 CZ3 TRP A 32 0.254 -2.389 -1.232 1.00 0.00 C ATOM 417 CH2 TRP A 32 -1.026 -2.067 -0.761 1.00 0.00 C ATOM 0 H TRP A 32 0.677 2.506 -4.650 1.00 0.00 H new ATOM 0 HA TRP A 32 3.523 1.713 -4.792 1.00 0.00 H new ATOM 0 HB2 TRP A 32 3.159 0.438 -2.692 1.00 0.00 H new ATOM 0 HB3 TRP A 32 3.026 2.170 -2.456 1.00 0.00 H new ATOM 0 HD1 TRP A 32 0.353 3.128 -2.368 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.725 2.039 -1.280 1.00 0.00 H new ATOM 0 HE3 TRP A 32 2.066 -1.680 -2.131 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -2.488 -0.538 -0.452 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.599 -3.411 -1.174 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -1.649 -2.846 -0.347 1.00 0.00 H new ATOM 428 N GLU A 33 2.872 -0.391 -5.896 1.00 0.00 N ATOM 429 CA GLU A 33 2.508 -1.611 -6.606 1.00 0.00 C ATOM 430 C GLU A 33 2.512 -2.811 -5.663 1.00 0.00 C ATOM 431 O GLU A 33 3.427 -2.979 -4.856 1.00 0.00 O ATOM 432 CB GLU A 33 3.472 -1.859 -7.768 1.00 0.00 C ATOM 433 CG GLU A 33 3.208 -3.156 -8.513 1.00 0.00 C ATOM 434 CD GLU A 33 4.339 -3.533 -9.449 1.00 0.00 C ATOM 435 OE1 GLU A 33 5.497 -3.596 -8.986 1.00 0.00 O ATOM 436 OE2 GLU A 33 4.066 -3.765 -10.646 1.00 0.00 O ATOM 0 H GLU A 33 3.833 -0.085 -6.048 1.00 0.00 H new ATOM 0 HA GLU A 33 1.500 -1.484 -7.001 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.404 -1.027 -8.469 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.493 -1.871 -7.386 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.055 -3.959 -7.793 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.285 -3.060 -9.085 1.00 0.00 H new ATOM 443 N CYS A 34 1.482 -3.644 -5.771 1.00 0.00 N ATOM 444 CA CYS A 34 1.364 -4.828 -4.929 1.00 0.00 C ATOM 445 C CYS A 34 2.344 -5.911 -5.372 1.00 0.00 C ATOM 446 O CYS A 34 2.985 -5.793 -6.416 1.00 0.00 O ATOM 447 CB CYS A 34 -0.066 -5.371 -4.973 1.00 0.00 C ATOM 448 SG CYS A 34 -0.579 -6.237 -3.455 1.00 0.00 S ATOM 0 H CYS A 34 0.717 -3.520 -6.434 1.00 0.00 H new ATOM 0 HA CYS A 34 1.605 -4.540 -3.906 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.752 -4.544 -5.156 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.158 -6.054 -5.817 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.707 -5.378 -2.488 1.00 0.00 H new ATOM 453 N SER A 35 2.455 -6.965 -4.570 1.00 0.00 N ATOM 454 CA SER A 35 3.359 -8.067 -4.877 1.00 0.00 C ATOM 455 C SER A 35 2.584 -9.364 -5.083 1.00 0.00 C ATOM 456 O SER A 35 2.922 -10.173 -5.948 1.00 0.00 O ATOM 457 CB SER A 35 4.382 -8.244 -3.753 1.00 0.00 C ATOM 458 OG SER A 35 5.205 -9.373 -3.986 1.00 0.00 O ATOM 0 H SER A 35 1.930 -7.079 -3.703 1.00 0.00 H new ATOM 0 HA SER A 35 3.884 -7.827 -5.802 1.00 0.00 H new ATOM 0 HB2 SER A 35 5.000 -7.349 -3.675 1.00 0.00 H new ATOM 0 HB3 SER A 35 3.864 -8.358 -2.800 1.00 0.00 H new ATOM 0 HG SER A 35 5.851 -9.463 -3.255 1.00 0.00 H new ATOM 464 N VAL A 36 1.540 -9.557 -4.283 1.00 0.00 N ATOM 465 CA VAL A 36 0.714 -10.755 -4.377 1.00 0.00 C ATOM 466 C VAL A 36 -0.157 -10.724 -5.627 1.00 0.00 C ATOM 467 O VAL A 36 -0.278 -11.723 -6.338 1.00 0.00 O ATOM 468 CB VAL A 36 -0.188 -10.913 -3.139 1.00 0.00 C ATOM 469 CG1 VAL A 36 0.652 -11.144 -1.892 1.00 0.00 C ATOM 470 CG2 VAL A 36 -1.082 -9.694 -2.972 1.00 0.00 C ATOM 0 H VAL A 36 1.246 -8.898 -3.562 1.00 0.00 H new ATOM 0 HA VAL A 36 1.394 -11.605 -4.432 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.826 -11.785 -3.285 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -0.003 -11.253 -1.027 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.245 -12.050 -2.015 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.317 -10.294 -1.739 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -1.713 -9.823 -2.092 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -0.465 -8.804 -2.849 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.710 -9.580 -3.855 1.00 0.00 H new ATOM 480 N CYS A 37 -0.764 -9.572 -5.891 1.00 0.00 N ATOM 481 CA CYS A 37 -1.626 -9.409 -7.056 1.00 0.00 C ATOM 482 C CYS A 37 -1.031 -8.402 -8.036 1.00 0.00 C ATOM 483 O CYS A 37 -1.446 -8.328 -9.193 1.00 0.00 O ATOM 484 CB CYS A 37 -3.022 -8.955 -6.624 1.00 0.00 C ATOM 485 SG CYS A 37 -3.110 -7.210 -6.111 1.00 0.00 S ATOM 0 H CYS A 37 -0.675 -8.736 -5.313 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.704 -10.374 -7.557 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.716 -9.116 -7.449 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.357 -9.583 -5.798 1.00 0.00 H new ATOM 0 HG CYS A 37 -2.209 -6.979 -5.203 1.00 0.00 H new ATOM 490 N CYS A 38 -0.059 -7.629 -7.564 1.00 0.00 N ATOM 491 CA CYS A 38 0.592 -6.626 -8.398 1.00 0.00 C ATOM 492 C CYS A 38 -0.432 -5.663 -8.990 1.00 0.00 C ATOM 493 O CYS A 38 -0.412 -5.377 -10.187 1.00 0.00 O ATOM 494 CB CYS A 38 1.384 -7.300 -9.520 1.00 0.00 C ATOM 495 SG CYS A 38 3.081 -7.732 -9.069 1.00 0.00 S ATOM 0 H CYS A 38 0.295 -7.678 -6.609 1.00 0.00 H new ATOM 0 HA CYS A 38 1.278 -6.058 -7.770 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.860 -8.205 -9.828 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.407 -6.636 -10.384 1.00 0.00 H new ATOM 0 HG CYS A 38 3.408 -7.118 -7.971 1.00 0.00 H new ATOM 501 N VAL A 39 -1.328 -5.166 -8.143 1.00 0.00 N ATOM 502 CA VAL A 39 -2.361 -4.235 -8.582 1.00 0.00 C ATOM 503 C VAL A 39 -2.119 -2.840 -8.016 1.00 0.00 C ATOM 504 O VAL A 39 -1.783 -2.684 -6.842 1.00 0.00 O ATOM 505 CB VAL A 39 -3.763 -4.713 -8.160 1.00 0.00 C ATOM 506 CG1 VAL A 39 -4.810 -3.663 -8.500 1.00 0.00 C ATOM 507 CG2 VAL A 39 -4.094 -6.042 -8.821 1.00 0.00 C ATOM 0 H VAL A 39 -1.359 -5.393 -7.149 1.00 0.00 H new ATOM 0 HA VAL A 39 -2.311 -4.196 -9.670 1.00 0.00 H new ATOM 0 HB VAL A 39 -3.768 -4.860 -7.080 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.794 -4.018 -8.195 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.580 -2.736 -7.975 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.807 -3.481 -9.575 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -5.088 -6.365 -8.512 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -4.071 -5.925 -9.904 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.360 -6.790 -8.521 1.00 0.00 H new ATOM 517 N SER A 40 -2.294 -1.827 -8.859 1.00 0.00 N ATOM 518 CA SER A 40 -2.092 -0.444 -8.444 1.00 0.00 C ATOM 519 C SER A 40 -3.134 -0.030 -7.410 1.00 0.00 C ATOM 520 O SER A 40 -4.251 -0.545 -7.397 1.00 0.00 O ATOM 521 CB SER A 40 -2.161 0.489 -9.655 1.00 0.00 C ATOM 522 OG SER A 40 -3.502 0.701 -10.060 1.00 0.00 O ATOM 0 H SER A 40 -2.575 -1.938 -9.833 1.00 0.00 H new ATOM 0 HA SER A 40 -1.104 -0.367 -7.990 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.697 1.444 -9.409 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.592 0.061 -10.480 1.00 0.00 H new ATOM 0 HG SER A 40 -3.519 1.302 -10.834 1.00 0.00 H new ATOM 528 N ASN A 41 -2.759 0.905 -6.543 1.00 0.00 N ATOM 529 CA ASN A 41 -3.659 1.390 -5.503 1.00 0.00 C ATOM 530 C ASN A 41 -3.321 2.826 -5.116 1.00 0.00 C ATOM 531 O ASN A 41 -2.369 3.411 -5.631 1.00 0.00 O ATOM 532 CB ASN A 41 -3.582 0.486 -4.271 1.00 0.00 C ATOM 533 CG ASN A 41 -3.762 -0.980 -4.616 1.00 0.00 C ATOM 534 OD1 ASN A 41 -4.770 -1.371 -5.204 1.00 0.00 O ATOM 535 ND2 ASN A 41 -2.781 -1.798 -4.252 1.00 0.00 N ATOM 0 H ASN A 41 -1.837 1.342 -6.540 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.675 1.369 -5.898 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.618 0.625 -3.781 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -4.349 0.785 -3.556 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -2.845 -2.795 -4.458 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -1.963 -1.429 -3.766 1.00 0.00 H new ATOM 542 N ASN A 42 -4.108 3.389 -4.204 1.00 0.00 N ATOM 543 CA ASN A 42 -3.892 4.757 -3.748 1.00 0.00 C ATOM 544 C ASN A 42 -2.886 4.795 -2.601 1.00 0.00 C ATOM 545 O ASN A 42 -3.015 4.058 -1.624 1.00 0.00 O ATOM 546 CB ASN A 42 -5.215 5.382 -3.302 1.00 0.00 C ATOM 547 CG ASN A 42 -6.273 5.331 -4.387 1.00 0.00 C ATOM 548 OD1 ASN A 42 -6.336 6.206 -5.250 1.00 0.00 O ATOM 549 ND2 ASN A 42 -7.111 4.302 -4.347 1.00 0.00 N ATOM 0 H ASN A 42 -4.901 2.919 -3.767 1.00 0.00 H new ATOM 0 HA ASN A 42 -3.488 5.333 -4.581 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -5.580 4.860 -2.417 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -5.045 6.419 -3.013 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -7.844 4.214 -5.051 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -7.022 3.600 -3.613 1.00 0.00 H new ATOM 556 N ALA A 43 -1.886 5.661 -2.727 1.00 0.00 N ATOM 557 CA ALA A 43 -0.860 5.798 -1.700 1.00 0.00 C ATOM 558 C ALA A 43 -1.477 5.810 -0.306 1.00 0.00 C ATOM 559 O ALA A 43 -0.955 5.189 0.619 1.00 0.00 O ATOM 560 CB ALA A 43 -0.048 7.063 -1.931 1.00 0.00 C ATOM 0 H ALA A 43 -1.764 6.278 -3.530 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.196 4.936 -1.767 1.00 0.00 H new ATOM 0 HB1 ALA A 43 0.714 7.153 -1.157 1.00 0.00 H new ATOM 0 HB2 ALA A 43 0.432 7.014 -2.909 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.707 7.930 -1.893 1.00 0.00 H new ATOM 566 N GLU A 44 -2.591 6.523 -0.163 1.00 0.00 N ATOM 567 CA GLU A 44 -3.277 6.617 1.120 1.00 0.00 C ATOM 568 C GLU A 44 -3.675 5.233 1.627 1.00 0.00 C ATOM 569 O GLU A 44 -3.508 4.920 2.806 1.00 0.00 O ATOM 570 CB GLU A 44 -4.518 7.503 0.996 1.00 0.00 C ATOM 571 CG GLU A 44 -4.203 8.942 0.624 1.00 0.00 C ATOM 572 CD GLU A 44 -3.668 9.744 1.795 1.00 0.00 C ATOM 573 OE1 GLU A 44 -4.485 10.203 2.621 1.00 0.00 O ATOM 574 OE2 GLU A 44 -2.435 9.912 1.885 1.00 0.00 O ATOM 0 H GLU A 44 -3.036 7.043 -0.919 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.590 7.065 1.838 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -5.183 7.079 0.244 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -5.059 7.491 1.942 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -3.471 8.953 -0.183 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -5.105 9.421 0.243 1.00 0.00 H new ATOM 581 N ASP A 45 -4.204 4.410 0.728 1.00 0.00 N ATOM 582 CA ASP A 45 -4.626 3.060 1.083 1.00 0.00 C ATOM 583 C ASP A 45 -3.431 2.210 1.504 1.00 0.00 C ATOM 584 O ASP A 45 -2.668 1.735 0.665 1.00 0.00 O ATOM 585 CB ASP A 45 -5.345 2.402 -0.096 1.00 0.00 C ATOM 586 CG ASP A 45 -6.499 3.239 -0.611 1.00 0.00 C ATOM 587 OD1 ASP A 45 -7.083 4.001 0.189 1.00 0.00 O ATOM 588 OD2 ASP A 45 -6.818 3.134 -1.813 1.00 0.00 O ATOM 0 H ASP A 45 -4.351 4.654 -0.251 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.314 3.130 1.926 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -4.633 2.234 -0.904 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -5.717 1.424 0.209 1.00 0.00 H new ATOM 593 N ASN A 46 -3.275 2.025 2.811 1.00 0.00 N ATOM 594 CA ASN A 46 -2.172 1.234 3.345 1.00 0.00 C ATOM 595 C ASN A 46 -2.312 -0.232 2.946 1.00 0.00 C ATOM 596 O ASN A 46 -1.344 -0.993 2.986 1.00 0.00 O ATOM 597 CB ASN A 46 -2.120 1.357 4.869 1.00 0.00 C ATOM 598 CG ASN A 46 -0.711 1.211 5.412 1.00 0.00 C ATOM 599 OD1 ASN A 46 -0.231 2.244 6.095 1.00 0.00 O flip ATOM 600 ND2 ASN A 46 -0.063 0.182 5.221 1.00 0.00 N flip ATOM 0 H ASN A 46 -3.898 2.412 3.520 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.243 1.620 2.924 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -2.523 2.325 5.167 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -2.759 0.595 5.315 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -0.472 -0.587 4.690 1.00 0.00 H new ATOM 0 HD22 ASN A 46 0.883 0.098 5.594 1.00 0.00 H new ATOM 607 N LYS A 47 -3.522 -0.622 2.561 1.00 0.00 N ATOM 608 CA LYS A 47 -3.790 -1.996 2.153 1.00 0.00 C ATOM 609 C LYS A 47 -4.283 -2.049 0.711 1.00 0.00 C ATOM 610 O LYS A 47 -4.606 -1.020 0.116 1.00 0.00 O ATOM 611 CB LYS A 47 -4.826 -2.633 3.081 1.00 0.00 C ATOM 612 CG LYS A 47 -4.253 -3.085 4.414 1.00 0.00 C ATOM 613 CD LYS A 47 -5.060 -4.227 5.009 1.00 0.00 C ATOM 614 CE LYS A 47 -6.380 -3.737 5.582 1.00 0.00 C ATOM 615 NZ LYS A 47 -7.451 -3.692 4.548 1.00 0.00 N ATOM 0 H LYS A 47 -4.334 -0.005 2.523 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.858 -2.557 2.221 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -5.627 -1.917 3.264 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -5.274 -3.490 2.578 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.219 -3.401 4.278 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.241 -2.246 5.109 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.251 -4.977 4.242 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.480 -4.714 5.793 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.688 -4.393 6.396 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.244 -2.743 6.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -8.377 -3.825 5.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.430 -2.770 4.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -7.294 -4.449 3.853 1.00 0.00 H new ATOM 629 N CYS A 48 -4.342 -3.254 0.154 1.00 0.00 N ATOM 630 CA CYS A 48 -4.797 -3.441 -1.219 1.00 0.00 C ATOM 631 C CYS A 48 -6.321 -3.487 -1.284 1.00 0.00 C ATOM 632 O CYS A 48 -6.998 -3.489 -0.256 1.00 0.00 O ATOM 633 CB CYS A 48 -4.212 -4.730 -1.801 1.00 0.00 C ATOM 634 SG CYS A 48 -4.113 -4.746 -3.620 1.00 0.00 S ATOM 0 H CYS A 48 -4.080 -4.116 0.632 1.00 0.00 H new ATOM 0 HA CYS A 48 -4.450 -2.593 -1.810 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.213 -4.880 -1.392 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.820 -5.573 -1.473 1.00 0.00 H new ATOM 0 HG CYS A 48 -2.961 -5.224 -3.988 1.00 0.00 H new ATOM 639 N VAL A 49 -6.854 -3.525 -2.501 1.00 0.00 N ATOM 640 CA VAL A 49 -8.298 -3.572 -2.703 1.00 0.00 C ATOM 641 C VAL A 49 -8.712 -4.855 -3.414 1.00 0.00 C ATOM 642 O VAL A 49 -9.804 -5.377 -3.188 1.00 0.00 O ATOM 643 CB VAL A 49 -8.790 -2.363 -3.520 1.00 0.00 C ATOM 644 CG1 VAL A 49 -8.411 -1.061 -2.831 1.00 0.00 C ATOM 645 CG2 VAL A 49 -8.228 -2.411 -4.933 1.00 0.00 C ATOM 0 H VAL A 49 -6.308 -3.524 -3.362 1.00 0.00 H new ATOM 0 HA VAL A 49 -8.757 -3.544 -1.715 1.00 0.00 H new ATOM 0 HB VAL A 49 -9.877 -2.409 -3.584 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -8.767 -0.219 -3.424 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -8.867 -1.027 -1.841 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -7.327 -1.003 -2.733 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -8.586 -1.549 -5.496 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -7.139 -2.391 -4.892 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -8.556 -3.327 -5.424 1.00 0.00 H new ATOM 655 N SER A 50 -7.832 -5.360 -4.273 1.00 0.00 N ATOM 656 CA SER A 50 -8.107 -6.581 -5.020 1.00 0.00 C ATOM 657 C SER A 50 -7.830 -7.815 -4.166 1.00 0.00 C ATOM 658 O SER A 50 -8.611 -8.767 -4.158 1.00 0.00 O ATOM 659 CB SER A 50 -7.260 -6.627 -6.293 1.00 0.00 C ATOM 660 OG SER A 50 -7.523 -7.803 -7.039 1.00 0.00 O ATOM 0 H SER A 50 -6.922 -4.942 -4.469 1.00 0.00 H new ATOM 0 HA SER A 50 -9.162 -6.580 -5.294 1.00 0.00 H new ATOM 0 HB2 SER A 50 -7.470 -5.750 -6.905 1.00 0.00 H new ATOM 0 HB3 SER A 50 -6.203 -6.587 -6.032 1.00 0.00 H new ATOM 0 HG SER A 50 -6.970 -7.807 -7.848 1.00 0.00 H new ATOM 666 N CYS A 51 -6.712 -7.790 -3.449 1.00 0.00 N ATOM 667 CA CYS A 51 -6.329 -8.905 -2.591 1.00 0.00 C ATOM 668 C CYS A 51 -6.437 -8.521 -1.118 1.00 0.00 C ATOM 669 O CYS A 51 -6.482 -9.384 -0.243 1.00 0.00 O ATOM 670 CB CYS A 51 -4.901 -9.353 -2.908 1.00 0.00 C ATOM 671 SG CYS A 51 -3.619 -8.157 -2.412 1.00 0.00 S ATOM 0 H CYS A 51 -6.055 -7.010 -3.445 1.00 0.00 H new ATOM 0 HA CYS A 51 -7.014 -9.731 -2.785 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -4.710 -10.302 -2.408 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.818 -9.535 -3.980 1.00 0.00 H new ATOM 0 HG CYS A 51 -3.846 -7.014 -2.987 1.00 0.00 H new ATOM 676 N MET A 52 -6.479 -7.219 -0.854 1.00 0.00 N ATOM 677 CA MET A 52 -6.584 -6.720 0.513 1.00 0.00 C ATOM 678 C MET A 52 -5.394 -7.177 1.351 1.00 0.00 C ATOM 679 O MET A 52 -5.560 -7.645 2.478 1.00 0.00 O ATOM 680 CB MET A 52 -7.888 -7.197 1.154 1.00 0.00 C ATOM 681 CG MET A 52 -9.124 -6.501 0.608 1.00 0.00 C ATOM 682 SD MET A 52 -10.509 -6.538 1.761 1.00 0.00 S ATOM 683 CE MET A 52 -11.831 -5.918 0.724 1.00 0.00 C ATOM 0 H MET A 52 -6.442 -6.491 -1.567 1.00 0.00 H new ATOM 0 HA MET A 52 -6.583 -5.631 0.477 1.00 0.00 H new ATOM 0 HB2 MET A 52 -7.988 -8.271 0.999 1.00 0.00 H new ATOM 0 HB3 MET A 52 -7.835 -7.034 2.230 1.00 0.00 H new ATOM 0 HG2 MET A 52 -8.879 -5.465 0.374 1.00 0.00 H new ATOM 0 HG3 MET A 52 -9.421 -6.977 -0.326 1.00 0.00 H new ATOM 0 HE1 MET A 52 -12.757 -5.882 1.298 1.00 0.00 H new ATOM 0 HE2 MET A 52 -11.581 -4.916 0.376 1.00 0.00 H new ATOM 0 HE3 MET A 52 -11.961 -6.578 -0.134 1.00 0.00 H new ATOM 693 N SER A 53 -4.195 -7.039 0.794 1.00 0.00 N ATOM 694 CA SER A 53 -2.979 -7.442 1.490 1.00 0.00 C ATOM 695 C SER A 53 -2.336 -6.251 2.194 1.00 0.00 C ATOM 696 O SER A 53 -2.825 -5.126 2.104 1.00 0.00 O ATOM 697 CB SER A 53 -1.986 -8.064 0.506 1.00 0.00 C ATOM 698 OG SER A 53 -1.488 -7.093 -0.398 1.00 0.00 O ATOM 0 H SER A 53 -4.040 -6.651 -0.137 1.00 0.00 H new ATOM 0 HA SER A 53 -3.249 -8.184 2.242 1.00 0.00 H new ATOM 0 HB2 SER A 53 -1.158 -8.513 1.055 1.00 0.00 H new ATOM 0 HB3 SER A 53 -2.473 -8.866 -0.049 1.00 0.00 H new ATOM 0 HG SER A 53 -1.974 -7.157 -1.247 1.00 0.00 H new ATOM 704 N GLU A 54 -1.236 -6.509 2.895 1.00 0.00 N ATOM 705 CA GLU A 54 -0.526 -5.459 3.616 1.00 0.00 C ATOM 706 C GLU A 54 0.516 -4.795 2.721 1.00 0.00 C ATOM 707 O GLU A 54 1.218 -5.464 1.963 1.00 0.00 O ATOM 708 CB GLU A 54 0.147 -6.032 4.865 1.00 0.00 C ATOM 709 CG GLU A 54 -0.828 -6.382 5.976 1.00 0.00 C ATOM 710 CD GLU A 54 -1.102 -5.212 6.901 1.00 0.00 C ATOM 711 OE1 GLU A 54 -1.076 -4.059 6.424 1.00 0.00 O ATOM 712 OE2 GLU A 54 -1.342 -5.451 8.103 1.00 0.00 O ATOM 0 H GLU A 54 -0.818 -7.435 2.979 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.253 -4.705 3.919 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.706 -6.926 4.588 1.00 0.00 H new ATOM 0 HB3 GLU A 54 0.870 -5.309 5.242 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.766 -6.721 5.537 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.428 -7.214 6.556 1.00 0.00 H new ATOM 719 N LYS A 55 0.612 -3.473 2.815 1.00 0.00 N ATOM 720 CA LYS A 55 1.568 -2.716 2.016 1.00 0.00 C ATOM 721 C LYS A 55 2.984 -2.884 2.559 1.00 0.00 C ATOM 722 O LYS A 55 3.235 -2.756 3.757 1.00 0.00 O ATOM 723 CB LYS A 55 1.190 -1.233 2.000 1.00 0.00 C ATOM 724 CG LYS A 55 2.224 -0.348 1.325 1.00 0.00 C ATOM 725 CD LYS A 55 1.742 1.088 1.214 1.00 0.00 C ATOM 726 CE LYS A 55 2.906 2.059 1.093 1.00 0.00 C ATOM 727 NZ LYS A 55 3.663 2.180 2.369 1.00 0.00 N ATOM 0 H LYS A 55 0.039 -2.903 3.437 1.00 0.00 H new ATOM 0 HA LYS A 55 1.539 -3.103 0.997 1.00 0.00 H new ATOM 0 HB2 LYS A 55 0.235 -1.116 1.489 1.00 0.00 H new ATOM 0 HB3 LYS A 55 1.046 -0.892 3.025 1.00 0.00 H new ATOM 0 HG2 LYS A 55 3.155 -0.377 1.891 1.00 0.00 H new ATOM 0 HG3 LYS A 55 2.444 -0.737 0.331 1.00 0.00 H new ATOM 0 HD2 LYS A 55 1.091 1.188 0.345 1.00 0.00 H new ATOM 0 HD3 LYS A 55 1.145 1.341 2.090 1.00 0.00 H new ATOM 0 HE2 LYS A 55 3.578 1.724 0.303 1.00 0.00 H new ATOM 0 HE3 LYS A 55 2.532 3.039 0.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 4.211 3.064 2.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 2.997 2.189 3.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 4.310 1.372 2.467 1.00 0.00 H new