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= -0.115 USER MOD Set 1.2: A 37 CYS SG : rot -61:sc= -1.63 USER MOD Set 1.3: A 41 ASN : amide:sc= -2.42 K(o=-5.8,f=-6.6!) USER MOD Set 1.4: A 48 CYS SG : rot 137:sc= 1.1 USER MOD Set 1.5: A 51 CYS SG : rot -53:sc= -2.74 USER MOD Set 1.6: A 53 SER OG : rot 102:sc= 0.0255 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 -39:sc= 0.0501 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 ASN :FLIP amide:sc= 0 F(o=-0.6,f=0) USER MOD Single : A 46 ASN : amide:sc= -0.0419 K(o=-0.042,f=-2.1!) 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 164:sc= -0.0173 (180deg=-0.286) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 393 N SER A 31 1.936 6.506 -5.871 1.00 0.00 N ATOM 394 CA SER A 31 1.305 5.206 -6.073 1.00 0.00 C ATOM 395 C SER A 31 2.260 4.076 -5.702 1.00 0.00 C ATOM 396 O SER A 31 3.476 4.260 -5.674 1.00 0.00 O ATOM 397 CB SER A 31 0.856 5.054 -7.527 1.00 0.00 C ATOM 398 OG SER A 31 1.959 4.784 -8.375 1.00 0.00 O ATOM 0 HA SER A 31 0.432 5.148 -5.423 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.128 4.246 -7.604 1.00 0.00 H new ATOM 0 HB3 SER A 31 0.356 5.966 -7.854 1.00 0.00 H new ATOM 0 HG SER A 31 1.646 4.690 -9.299 1.00 0.00 H new ATOM 404 N TRP A 32 1.699 2.906 -5.418 1.00 0.00 N ATOM 405 CA TRP A 32 2.500 1.744 -5.048 1.00 0.00 C ATOM 406 C TRP A 32 1.874 0.460 -5.582 1.00 0.00 C ATOM 407 O TRP A 32 0.696 0.192 -5.352 1.00 0.00 O ATOM 408 CB TRP A 32 2.645 1.662 -3.528 1.00 0.00 C ATOM 409 CG TRP A 32 1.339 1.476 -2.816 1.00 0.00 C ATOM 410 CD1 TRP A 32 0.449 2.451 -2.467 1.00 0.00 C ATOM 411 CD2 TRP A 32 0.778 0.238 -2.364 1.00 0.00 C ATOM 412 NE1 TRP A 32 -0.631 1.895 -1.826 1.00 0.00 N ATOM 413 CE2 TRP A 32 -0.454 0.539 -1.751 1.00 0.00 C ATOM 414 CE3 TRP A 32 1.195 -1.094 -2.420 1.00 0.00 C ATOM 415 CZ2 TRP A 32 -1.269 -0.445 -1.198 1.00 0.00 C ATOM 416 CZ3 TRP A 32 0.385 -2.069 -1.870 1.00 0.00 C ATOM 417 CH2 TRP A 32 -0.836 -1.741 -1.266 1.00 0.00 C ATOM 0 H TRP A 32 0.693 2.737 -5.437 1.00 0.00 H new ATOM 0 HA TRP A 32 3.488 1.857 -5.494 1.00 0.00 H new ATOM 0 HB2 TRP A 32 3.308 0.834 -3.278 1.00 0.00 H new ATOM 0 HB3 TRP A 32 3.122 2.573 -3.166 1.00 0.00 H new ATOM 0 HD1 TRP A 32 0.576 3.505 -2.666 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.435 2.409 -1.464 1.00 0.00 H new ATOM 0 HE3 TRP A 32 2.134 -1.357 -2.885 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -2.210 -0.194 -0.732 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.698 -3.102 -1.906 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -1.447 -2.526 -0.846 1.00 0.00 H new ATOM 428 N GLU A 33 2.672 -0.330 -6.294 1.00 0.00 N ATOM 429 CA GLU A 33 2.194 -1.586 -6.861 1.00 0.00 C ATOM 430 C GLU A 33 2.247 -2.705 -5.825 1.00 0.00 C ATOM 431 O GLU A 33 3.042 -2.659 -4.885 1.00 0.00 O ATOM 432 CB GLU A 33 3.029 -1.969 -8.085 1.00 0.00 C ATOM 433 CG GLU A 33 2.467 -3.150 -8.858 1.00 0.00 C ATOM 434 CD GLU A 33 1.354 -2.750 -9.807 1.00 0.00 C ATOM 435 OE1 GLU A 33 0.667 -1.745 -9.524 1.00 0.00 O ATOM 436 OE2 GLU A 33 1.168 -3.441 -10.830 1.00 0.00 O ATOM 0 H GLU A 33 3.651 -0.123 -6.492 1.00 0.00 H new ATOM 0 HA GLU A 33 1.157 -1.446 -7.167 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.098 -1.109 -8.751 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.043 -2.205 -7.763 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.269 -3.624 -9.424 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.091 -3.893 -8.155 1.00 0.00 H new ATOM 443 N CYS A 34 1.395 -3.708 -6.002 1.00 0.00 N ATOM 444 CA CYS A 34 1.342 -4.839 -5.084 1.00 0.00 C ATOM 445 C CYS A 34 2.352 -5.912 -5.483 1.00 0.00 C ATOM 446 O CYS A 34 2.970 -5.832 -6.544 1.00 0.00 O ATOM 447 CB CYS A 34 -0.067 -5.435 -5.055 1.00 0.00 C ATOM 448 SG CYS A 34 -0.519 -6.199 -3.464 1.00 0.00 S ATOM 0 H CYS A 34 0.731 -3.761 -6.774 1.00 0.00 H new ATOM 0 HA CYS A 34 1.597 -4.478 -4.088 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.787 -4.650 -5.286 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.149 -6.185 -5.842 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.255 -5.374 -2.780 1.00 0.00 H new ATOM 453 N SER A 35 2.513 -6.914 -4.625 1.00 0.00 N ATOM 454 CA SER A 35 3.449 -8.001 -4.886 1.00 0.00 C ATOM 455 C SER A 35 2.718 -9.336 -4.985 1.00 0.00 C ATOM 456 O SER A 35 3.103 -10.212 -5.759 1.00 0.00 O ATOM 457 CB SER A 35 4.507 -8.066 -3.782 1.00 0.00 C ATOM 458 OG SER A 35 5.551 -8.959 -4.129 1.00 0.00 O ATOM 0 H SER A 35 2.007 -6.996 -3.743 1.00 0.00 H new ATOM 0 HA SER A 35 3.940 -7.805 -5.839 1.00 0.00 H new ATOM 0 HB2 SER A 35 4.918 -7.071 -3.608 1.00 0.00 H new ATOM 0 HB3 SER A 35 4.044 -8.387 -2.849 1.00 0.00 H new ATOM 0 HG SER A 35 6.215 -8.982 -3.409 1.00 0.00 H new ATOM 464 N VAL A 36 1.660 -9.484 -4.194 1.00 0.00 N ATOM 465 CA VAL A 36 0.872 -10.711 -4.192 1.00 0.00 C ATOM 466 C VAL A 36 -0.038 -10.782 -5.413 1.00 0.00 C ATOM 467 O VAL A 36 -0.229 -11.849 -5.997 1.00 0.00 O ATOM 468 CB VAL A 36 0.014 -10.825 -2.918 1.00 0.00 C ATOM 469 CG1 VAL A 36 0.891 -11.103 -1.707 1.00 0.00 C ATOM 470 CG2 VAL A 36 -0.807 -9.561 -2.714 1.00 0.00 C ATOM 0 H VAL A 36 1.329 -8.769 -3.546 1.00 0.00 H new ATOM 0 HA VAL A 36 1.578 -11.541 -4.221 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.674 -11.662 -3.038 1.00 0.00 H new ATOM 0 HG11 VAL A 36 0.268 -11.180 -0.816 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.430 -12.039 -1.855 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.605 -10.289 -1.580 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -1.407 -9.659 -1.809 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -0.139 -8.705 -2.615 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.464 -9.412 -3.571 1.00 0.00 H new ATOM 480 N CYS A 37 -0.597 -9.639 -5.795 1.00 0.00 N ATOM 481 CA CYS A 37 -1.488 -9.570 -6.947 1.00 0.00 C ATOM 482 C CYS A 37 -0.911 -8.658 -8.026 1.00 0.00 C ATOM 483 O CYS A 37 -1.315 -8.722 -9.188 1.00 0.00 O ATOM 484 CB CYS A 37 -2.868 -9.064 -6.521 1.00 0.00 C ATOM 485 SG CYS A 37 -2.906 -7.301 -6.064 1.00 0.00 S ATOM 0 H CYS A 37 -0.449 -8.747 -5.323 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.588 -10.574 -7.359 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.572 -9.232 -7.336 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.214 -9.655 -5.673 1.00 0.00 H new ATOM 0 HG CYS A 37 -2.109 -7.096 -5.058 1.00 0.00 H new ATOM 490 N CYS A 38 0.035 -7.812 -7.635 1.00 0.00 N ATOM 491 CA CYS A 38 0.668 -6.887 -8.568 1.00 0.00 C ATOM 492 C CYS A 38 -0.356 -5.919 -9.152 1.00 0.00 C ATOM 493 O CYS A 38 -0.409 -5.711 -10.364 1.00 0.00 O ATOM 494 CB CYS A 38 1.358 -7.658 -9.694 1.00 0.00 C ATOM 495 SG CYS A 38 2.597 -6.698 -10.595 1.00 0.00 S ATOM 0 H CYS A 38 0.381 -7.747 -6.678 1.00 0.00 H new ATOM 0 HA CYS A 38 1.415 -6.312 -8.021 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.835 -8.544 -9.274 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.602 -8.007 -10.398 1.00 0.00 H new ATOM 0 HG CYS A 38 2.176 -5.477 -10.743 1.00 0.00 H new ATOM 501 N VAL A 39 -1.169 -5.330 -8.281 1.00 0.00 N ATOM 502 CA VAL A 39 -2.193 -4.384 -8.710 1.00 0.00 C ATOM 503 C VAL A 39 -1.935 -2.996 -8.133 1.00 0.00 C ATOM 504 O VAL A 39 -1.542 -2.857 -6.974 1.00 0.00 O ATOM 505 CB VAL A 39 -3.599 -4.849 -8.288 1.00 0.00 C ATOM 506 CG1 VAL A 39 -4.630 -3.770 -8.584 1.00 0.00 C ATOM 507 CG2 VAL A 39 -3.962 -6.150 -8.989 1.00 0.00 C ATOM 0 H VAL A 39 -1.139 -5.491 -7.274 1.00 0.00 H new ATOM 0 HA VAL A 39 -2.145 -4.337 -9.798 1.00 0.00 H new ATOM 0 HB VAL A 39 -3.595 -5.030 -7.213 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.617 -4.117 -8.279 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.377 -2.864 -8.033 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.635 -3.555 -9.653 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -4.959 -6.464 -8.679 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -3.948 -5.998 -10.068 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.239 -6.921 -8.722 1.00 0.00 H new ATOM 517 N SER A 40 -2.158 -1.971 -8.949 1.00 0.00 N ATOM 518 CA SER A 40 -1.946 -0.593 -8.521 1.00 0.00 C ATOM 519 C SER A 40 -2.922 -0.213 -7.412 1.00 0.00 C ATOM 520 O SER A 40 -4.035 -0.734 -7.343 1.00 0.00 O ATOM 521 CB SER A 40 -2.106 0.361 -9.706 1.00 0.00 C ATOM 522 OG SER A 40 -3.445 0.378 -10.170 1.00 0.00 O ATOM 0 H SER A 40 -2.485 -2.069 -9.910 1.00 0.00 H new ATOM 0 HA SER A 40 -0.931 -0.511 -8.132 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.808 1.367 -9.410 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.441 0.056 -10.515 1.00 0.00 H new ATOM 0 HG SER A 40 -3.521 0.996 -10.926 1.00 0.00 H new ATOM 528 N ASN A 41 -2.496 0.700 -6.544 1.00 0.00 N ATOM 529 CA ASN A 41 -3.331 1.150 -5.437 1.00 0.00 C ATOM 530 C ASN A 41 -2.970 2.575 -5.029 1.00 0.00 C ATOM 531 O ASN A 41 -2.038 3.169 -5.568 1.00 0.00 O ATOM 532 CB ASN A 41 -3.178 0.210 -4.240 1.00 0.00 C ATOM 533 CG ASN A 41 -3.385 -1.244 -4.616 1.00 0.00 C ATOM 534 OD1 ASN A 41 -4.436 -1.618 -5.138 1.00 0.00 O ATOM 535 ND2 ASN A 41 -2.382 -2.073 -4.351 1.00 0.00 N ATOM 0 H ASN A 41 -1.578 1.142 -6.587 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.369 1.138 -5.769 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.184 0.333 -3.810 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.896 0.489 -3.469 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -2.465 -3.063 -4.581 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -1.529 -1.719 -3.918 1.00 0.00 H new ATOM 542 N ASN A 42 -3.716 3.117 -4.071 1.00 0.00 N ATOM 543 CA ASN A 42 -3.475 4.473 -3.590 1.00 0.00 C ATOM 544 C ASN A 42 -2.576 4.461 -2.358 1.00 0.00 C ATOM 545 O ASN A 42 -2.721 3.612 -1.479 1.00 0.00 O ATOM 546 CB ASN A 42 -4.800 5.163 -3.261 1.00 0.00 C ATOM 547 CG ASN A 42 -5.551 5.597 -4.505 1.00 0.00 C ATOM 548 OD1 ASN A 42 -5.912 4.634 -5.344 1.00 0.00 O flip ATOM 549 ND2 ASN A 42 -5.802 6.785 -4.709 1.00 0.00 N flip ATOM 0 H ASN A 42 -4.492 2.638 -3.613 1.00 0.00 H new ATOM 0 HA ASN A 42 -2.971 5.028 -4.381 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -5.425 4.485 -2.681 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -4.607 6.034 -2.634 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -5.505 7.492 -4.036 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -6.307 7.062 -5.551 1.00 0.00 H new ATOM 556 N ALA A 43 -1.646 5.409 -2.301 1.00 0.00 N ATOM 557 CA ALA A 43 -0.725 5.509 -1.176 1.00 0.00 C ATOM 558 C ALA A 43 -1.480 5.589 0.147 1.00 0.00 C ATOM 559 O ALA A 43 -1.216 4.820 1.070 1.00 0.00 O ATOM 560 CB ALA A 43 0.182 6.719 -1.342 1.00 0.00 C ATOM 0 H ALA A 43 -1.511 6.119 -3.021 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.111 4.608 -1.160 1.00 0.00 H new ATOM 0 HB1 ALA A 43 0.865 6.781 -0.494 1.00 0.00 H new ATOM 0 HB2 ALA A 43 0.756 6.620 -2.263 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.424 7.624 -1.387 1.00 0.00 H new ATOM 566 N GLU A 44 -2.420 6.526 0.230 1.00 0.00 N ATOM 567 CA GLU A 44 -3.212 6.706 1.441 1.00 0.00 C ATOM 568 C GLU A 44 -3.648 5.360 2.012 1.00 0.00 C ATOM 569 O GLU A 44 -3.566 5.129 3.218 1.00 0.00 O ATOM 570 CB GLU A 44 -4.439 7.572 1.150 1.00 0.00 C ATOM 571 CG GLU A 44 -5.413 6.937 0.172 1.00 0.00 C ATOM 572 CD GLU A 44 -6.505 7.893 -0.267 1.00 0.00 C ATOM 573 OE1 GLU A 44 -6.230 9.108 -0.360 1.00 0.00 O ATOM 574 OE2 GLU A 44 -7.636 7.426 -0.518 1.00 0.00 O ATOM 0 H GLU A 44 -2.651 7.171 -0.526 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.589 7.209 2.181 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.959 7.777 2.086 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -4.110 8.531 0.751 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -4.867 6.588 -0.704 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -5.867 6.060 0.634 1.00 0.00 H new ATOM 581 N ASP A 45 -4.113 4.476 1.136 1.00 0.00 N ATOM 582 CA ASP A 45 -4.563 3.153 1.551 1.00 0.00 C ATOM 583 C ASP A 45 -3.391 2.310 2.044 1.00 0.00 C ATOM 584 O ASP A 45 -2.468 2.009 1.288 1.00 0.00 O ATOM 585 CB ASP A 45 -5.265 2.443 0.392 1.00 0.00 C ATOM 586 CG ASP A 45 -6.757 2.713 0.366 1.00 0.00 C ATOM 587 OD1 ASP A 45 -7.343 2.906 1.451 1.00 0.00 O ATOM 588 OD2 ASP A 45 -7.338 2.731 -0.740 1.00 0.00 O ATOM 0 H ASP A 45 -4.188 4.652 0.134 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.269 3.278 2.372 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -4.823 2.768 -0.550 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -5.094 1.369 0.471 1.00 0.00 H new ATOM 593 N ASN A 46 -3.434 1.934 3.318 1.00 0.00 N ATOM 594 CA ASN A 46 -2.374 1.128 3.913 1.00 0.00 C ATOM 595 C ASN A 46 -2.556 -0.348 3.571 1.00 0.00 C ATOM 596 O ASN A 46 -1.936 -1.219 4.181 1.00 0.00 O ATOM 597 CB ASN A 46 -2.356 1.312 5.432 1.00 0.00 C ATOM 598 CG ASN A 46 -0.969 1.137 6.020 1.00 0.00 C ATOM 599 OD1 ASN A 46 -0.019 0.808 5.309 1.00 0.00 O ATOM 600 ND2 ASN A 46 -0.847 1.357 7.324 1.00 0.00 N ATOM 0 H ASN A 46 -4.191 2.174 3.958 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.422 1.464 3.502 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -2.730 2.306 5.679 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -3.035 0.593 5.890 1.00 0.00 H new ATOM 0 HD21 ASN A 46 0.062 1.255 7.776 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -1.662 1.628 7.874 1.00 0.00 H new ATOM 607 N LYS A 47 -3.411 -0.621 2.592 1.00 0.00 N ATOM 608 CA LYS A 47 -3.675 -1.991 2.165 1.00 0.00 C ATOM 609 C LYS A 47 -4.109 -2.031 0.704 1.00 0.00 C ATOM 610 O LYS A 47 -4.304 -0.991 0.074 1.00 0.00 O ATOM 611 CB LYS A 47 -4.755 -2.622 3.047 1.00 0.00 C ATOM 612 CG LYS A 47 -4.198 -3.420 4.213 1.00 0.00 C ATOM 613 CD LYS A 47 -5.306 -4.080 5.017 1.00 0.00 C ATOM 614 CE LYS A 47 -4.758 -4.785 6.248 1.00 0.00 C ATOM 615 NZ LYS A 47 -5.741 -5.746 6.820 1.00 0.00 N ATOM 0 H LYS A 47 -3.934 0.088 2.078 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.752 -2.562 2.267 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -5.403 -1.835 3.433 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -5.377 -3.275 2.435 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.514 -4.183 3.840 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.619 -2.763 4.861 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.034 -3.328 5.321 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.834 -4.799 4.390 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -3.842 -5.315 5.986 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -4.493 -4.045 7.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -5.330 -6.206 7.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.605 -5.237 7.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -5.975 -6.468 6.109 1.00 0.00 H new ATOM 629 N CYS A 48 -4.259 -3.239 0.169 1.00 0.00 N ATOM 630 CA CYS A 48 -4.671 -3.416 -1.218 1.00 0.00 C ATOM 631 C CYS A 48 -6.192 -3.449 -1.333 1.00 0.00 C ATOM 632 O CYS A 48 -6.901 -3.482 -0.328 1.00 0.00 O ATOM 633 CB CYS A 48 -4.077 -4.705 -1.788 1.00 0.00 C ATOM 634 SG CYS A 48 -3.981 -4.740 -3.607 1.00 0.00 S ATOM 0 H CYS A 48 -4.101 -4.110 0.676 1.00 0.00 H new ATOM 0 HA CYS A 48 -4.299 -2.568 -1.793 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.076 -4.843 -1.379 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.678 -5.549 -1.450 1.00 0.00 H new ATOM 0 HG CYS A 48 -2.830 -5.222 -3.972 1.00 0.00 H new ATOM 639 N VAL A 49 -6.687 -3.442 -2.567 1.00 0.00 N ATOM 640 CA VAL A 49 -8.123 -3.473 -2.815 1.00 0.00 C ATOM 641 C VAL A 49 -8.529 -4.755 -3.534 1.00 0.00 C ATOM 642 O VAL A 49 -9.629 -5.269 -3.334 1.00 0.00 O ATOM 643 CB VAL A 49 -8.574 -2.262 -3.654 1.00 0.00 C ATOM 644 CG1 VAL A 49 -8.210 -0.962 -2.953 1.00 0.00 C ATOM 645 CG2 VAL A 49 -7.959 -2.319 -5.044 1.00 0.00 C ATOM 0 H VAL A 49 -6.114 -3.415 -3.410 1.00 0.00 H new ATOM 0 HA VAL A 49 -8.613 -3.435 -1.842 1.00 0.00 H new ATOM 0 HB VAL A 49 -9.658 -2.298 -3.760 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -8.536 -0.118 -3.560 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -8.703 -0.922 -1.981 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -7.130 -0.913 -2.814 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -8.288 -1.456 -5.623 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.872 -2.308 -4.962 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -8.275 -3.234 -5.545 1.00 0.00 H new ATOM 655 N SER A 50 -7.633 -5.266 -4.372 1.00 0.00 N ATOM 656 CA SER A 50 -7.898 -6.487 -5.124 1.00 0.00 C ATOM 657 C SER A 50 -7.701 -7.719 -4.247 1.00 0.00 C ATOM 658 O SER A 50 -8.504 -8.653 -4.278 1.00 0.00 O ATOM 659 CB SER A 50 -6.984 -6.566 -6.348 1.00 0.00 C ATOM 660 OG SER A 50 -7.472 -7.506 -7.289 1.00 0.00 O ATOM 0 H SER A 50 -6.717 -4.853 -4.547 1.00 0.00 H new ATOM 0 HA SER A 50 -8.936 -6.462 -5.456 1.00 0.00 H new ATOM 0 HB2 SER A 50 -6.911 -5.584 -6.815 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.978 -6.847 -6.037 1.00 0.00 H new ATOM 0 HG SER A 50 -6.871 -7.537 -8.063 1.00 0.00 H new ATOM 666 N CYS A 51 -6.627 -7.715 -3.465 1.00 0.00 N ATOM 667 CA CYS A 51 -6.322 -8.831 -2.578 1.00 0.00 C ATOM 668 C CYS A 51 -6.478 -8.423 -1.116 1.00 0.00 C ATOM 669 O CYS A 51 -6.628 -9.272 -0.237 1.00 0.00 O ATOM 670 CB CYS A 51 -4.899 -9.334 -2.829 1.00 0.00 C ATOM 671 SG CYS A 51 -3.597 -8.147 -2.364 1.00 0.00 S ATOM 0 H CYS A 51 -5.953 -6.951 -3.428 1.00 0.00 H new ATOM 0 HA CYS A 51 -7.028 -9.634 -2.790 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -4.748 -10.259 -2.272 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.793 -9.578 -3.886 1.00 0.00 H new ATOM 0 HG CYS A 51 -3.822 -7.006 -2.946 1.00 0.00 H new ATOM 676 N MET A 52 -6.443 -7.119 -0.865 1.00 0.00 N ATOM 677 CA MET A 52 -6.582 -6.598 0.491 1.00 0.00 C ATOM 678 C MET A 52 -5.440 -7.081 1.379 1.00 0.00 C ATOM 679 O MET A 52 -5.664 -7.542 2.498 1.00 0.00 O ATOM 680 CB MET A 52 -7.924 -7.025 1.088 1.00 0.00 C ATOM 681 CG MET A 52 -9.125 -6.424 0.377 1.00 0.00 C ATOM 682 SD MET A 52 -10.689 -6.869 1.157 1.00 0.00 S ATOM 683 CE MET A 52 -10.605 -5.901 2.661 1.00 0.00 C ATOM 0 H MET A 52 -6.320 -6.404 -1.581 1.00 0.00 H new ATOM 0 HA MET A 52 -6.544 -5.510 0.442 1.00 0.00 H new ATOM 0 HB2 MET A 52 -7.998 -8.112 1.053 1.00 0.00 H new ATOM 0 HB3 MET A 52 -7.953 -6.737 2.139 1.00 0.00 H new ATOM 0 HG2 MET A 52 -9.027 -5.339 0.361 1.00 0.00 H new ATOM 0 HG3 MET A 52 -9.133 -6.758 -0.660 1.00 0.00 H new ATOM 0 HE1 MET A 52 -11.596 -5.839 3.110 1.00 0.00 H new ATOM 0 HE2 MET A 52 -9.918 -6.376 3.362 1.00 0.00 H new ATOM 0 HE3 MET A 52 -10.249 -4.897 2.428 1.00 0.00 H new ATOM 693 N SER A 53 -4.216 -6.973 0.872 1.00 0.00 N ATOM 694 CA SER A 53 -3.039 -7.402 1.618 1.00 0.00 C ATOM 695 C SER A 53 -2.305 -6.204 2.213 1.00 0.00 C ATOM 696 O SER A 53 -2.290 -5.121 1.629 1.00 0.00 O ATOM 697 CB SER A 53 -2.095 -8.194 0.711 1.00 0.00 C ATOM 698 OG SER A 53 -2.492 -9.551 0.623 1.00 0.00 O ATOM 0 H SER A 53 -4.014 -6.592 -0.052 1.00 0.00 H new ATOM 0 HA SER A 53 -3.371 -8.044 2.434 1.00 0.00 H new ATOM 0 HB2 SER A 53 -2.084 -7.750 -0.284 1.00 0.00 H new ATOM 0 HB3 SER A 53 -1.078 -8.134 1.098 1.00 0.00 H new ATOM 0 HG SER A 53 -2.953 -9.702 -0.229 1.00 0.00 H new ATOM 704 N GLU A 54 -1.698 -6.408 3.377 1.00 0.00 N ATOM 705 CA GLU A 54 -0.963 -5.344 4.052 1.00 0.00 C ATOM 706 C GLU A 54 0.049 -4.700 3.109 1.00 0.00 C ATOM 707 O GLU A 54 0.818 -5.390 2.439 1.00 0.00 O ATOM 708 CB GLU A 54 -0.248 -5.892 5.288 1.00 0.00 C ATOM 709 CG GLU A 54 0.593 -7.127 5.008 1.00 0.00 C ATOM 710 CD GLU A 54 1.724 -7.301 6.003 1.00 0.00 C ATOM 711 OE1 GLU A 54 2.819 -6.753 5.757 1.00 0.00 O ATOM 712 OE2 GLU A 54 1.514 -7.985 7.026 1.00 0.00 O ATOM 0 H GLU A 54 -1.700 -7.299 3.873 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.679 -4.584 4.363 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.392 -5.113 5.702 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -0.990 -6.133 6.049 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -0.046 -8.010 5.032 1.00 0.00 H new ATOM 0 HG3 GLU A 54 1.007 -7.060 4.002 1.00 0.00 H new ATOM 719 N LYS A 55 0.043 -3.372 3.061 1.00 0.00 N ATOM 720 CA LYS A 55 0.960 -2.633 2.202 1.00 0.00 C ATOM 721 C LYS A 55 2.406 -2.842 2.641 1.00 0.00 C ATOM 722 O LYS A 55 2.743 -2.736 3.821 1.00 0.00 O ATOM 723 CB LYS A 55 0.620 -1.140 2.223 1.00 0.00 C ATOM 724 CG LYS A 55 1.645 -0.273 1.514 1.00 0.00 C ATOM 725 CD LYS A 55 1.205 1.180 1.460 1.00 0.00 C ATOM 726 CE LYS A 55 2.385 2.112 1.230 1.00 0.00 C ATOM 727 NZ LYS A 55 2.105 3.492 1.717 1.00 0.00 N ATOM 0 H LYS A 55 -0.587 -2.785 3.608 1.00 0.00 H new ATOM 0 HA LYS A 55 0.850 -3.011 1.186 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -0.354 -0.991 1.757 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.532 -0.811 3.258 1.00 0.00 H new ATOM 0 HG2 LYS A 55 2.603 -0.345 2.030 1.00 0.00 H new ATOM 0 HG3 LYS A 55 1.799 -0.645 0.501 1.00 0.00 H new ATOM 0 HD2 LYS A 55 0.476 1.311 0.661 1.00 0.00 H new ATOM 0 HD3 LYS A 55 0.707 1.445 2.393 1.00 0.00 H new ATOM 0 HE2 LYS A 55 3.264 1.718 1.740 1.00 0.00 H new ATOM 0 HE3 LYS A 55 2.621 2.143 0.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 2.933 4.096 1.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.282 3.878 1.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 1.904 3.466 2.737 1.00 0.00 H new