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 110:sc= -0.0295 USER MOD Set 1.2: A 37 CYS SG : rot -34:sc= -1.72 USER MOD Set 1.3: A 41 ASN : amide:sc= -2.78 X(o=-8.4,f=-8.1) USER MOD Set 1.4: A 48 CYS SG : rot 143:sc= 0.831 USER MOD Set 1.5: A 51 CYS SG : rot -46:sc= -1.75 USER MOD Set 1.6: A 53 SER OG : rot 104:sc= -2.99! USER MOD Single : A 31 SER OG : rot -59:sc= 0.0205 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 CYS SG : rot -46:sc= 0.0552 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -0.285 K(o=-0.29,f=-3!) USER MOD Single : A 46 ASN : amide:sc= 0.725 K(o=0.72,f=-3.8!) USER MOD Single : A 47 LYS NZ :NH3+ -113:sc= -0.34 (180deg=-0.809) 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+ 152:sc= 1.28 (180deg=0.748) USER MOD ----------------------------------------------------------------- ATOM 393 N SER A 31 1.927 5.886 -6.193 1.00 0.00 N ATOM 394 CA SER A 31 1.344 4.549 -6.202 1.00 0.00 C ATOM 395 C SER A 31 2.377 3.503 -5.795 1.00 0.00 C ATOM 396 O SER A 31 3.547 3.592 -6.169 1.00 0.00 O ATOM 397 CB SER A 31 0.790 4.222 -7.590 1.00 0.00 C ATOM 398 OG SER A 31 -0.522 4.734 -7.749 1.00 0.00 O ATOM 0 HA SER A 31 0.529 4.529 -5.479 1.00 0.00 H new ATOM 0 HB2 SER A 31 1.443 4.643 -8.354 1.00 0.00 H new ATOM 0 HB3 SER A 31 0.783 3.142 -7.737 1.00 0.00 H new ATOM 0 HG SER A 31 -1.109 4.346 -7.067 1.00 0.00 H new ATOM 404 N TRP A 32 1.937 2.514 -5.027 1.00 0.00 N ATOM 405 CA TRP A 32 2.823 1.450 -4.568 1.00 0.00 C ATOM 406 C TRP A 32 2.423 0.109 -5.175 1.00 0.00 C ATOM 407 O TRP A 32 1.338 -0.405 -4.906 1.00 0.00 O ATOM 408 CB TRP A 32 2.798 1.360 -3.042 1.00 0.00 C ATOM 409 CG TRP A 32 1.414 1.251 -2.476 1.00 0.00 C ATOM 410 CD1 TRP A 32 0.625 2.277 -2.038 1.00 0.00 C ATOM 411 CD2 TRP A 32 0.658 0.051 -2.284 1.00 0.00 C ATOM 412 NE1 TRP A 32 -0.576 1.785 -1.587 1.00 0.00 N ATOM 413 CE2 TRP A 32 -0.581 0.423 -1.727 1.00 0.00 C ATOM 414 CE3 TRP A 32 0.907 -1.302 -2.531 1.00 0.00 C ATOM 415 CZ2 TRP A 32 -1.566 -0.510 -1.413 1.00 0.00 C ATOM 416 CZ3 TRP A 32 -0.071 -2.227 -2.218 1.00 0.00 C ATOM 417 CH2 TRP A 32 -1.296 -1.828 -1.665 1.00 0.00 C ATOM 0 H TRP A 32 0.972 2.426 -4.709 1.00 0.00 H new ATOM 0 HA TRP A 32 3.835 1.688 -4.894 1.00 0.00 H new ATOM 0 HB2 TRP A 32 3.381 0.495 -2.727 1.00 0.00 H new ATOM 0 HB3 TRP A 32 3.285 2.242 -2.625 1.00 0.00 H new ATOM 0 HD1 TRP A 32 0.904 3.320 -2.045 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.341 2.344 -1.209 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.847 -1.619 -2.959 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -2.510 -0.204 -0.986 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.112 -3.275 -2.403 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -2.041 -2.575 -1.433 1.00 0.00 H new ATOM 428 N GLU A 33 3.307 -0.452 -5.995 1.00 0.00 N ATOM 429 CA GLU A 33 3.045 -1.733 -6.639 1.00 0.00 C ATOM 430 C GLU A 33 2.861 -2.837 -5.602 1.00 0.00 C ATOM 431 O GLU A 33 3.738 -3.076 -4.771 1.00 0.00 O ATOM 432 CB GLU A 33 4.189 -2.095 -7.588 1.00 0.00 C ATOM 433 CG GLU A 33 3.978 -3.409 -8.322 1.00 0.00 C ATOM 434 CD GLU A 33 5.157 -3.783 -9.200 1.00 0.00 C ATOM 435 OE1 GLU A 33 5.848 -2.863 -9.686 1.00 0.00 O ATOM 436 OE2 GLU A 33 5.388 -4.993 -9.400 1.00 0.00 O ATOM 0 H GLU A 33 4.210 -0.039 -6.228 1.00 0.00 H new ATOM 0 HA GLU A 33 2.122 -1.640 -7.212 1.00 0.00 H new ATOM 0 HB2 GLU A 33 4.310 -1.296 -8.319 1.00 0.00 H new ATOM 0 HB3 GLU A 33 5.117 -2.151 -7.020 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.805 -4.203 -7.595 1.00 0.00 H new ATOM 0 HG3 GLU A 33 3.080 -3.338 -8.936 1.00 0.00 H new ATOM 443 N CYS A 34 1.714 -3.506 -5.655 1.00 0.00 N ATOM 444 CA CYS A 34 1.413 -4.584 -4.721 1.00 0.00 C ATOM 445 C CYS A 34 2.355 -5.766 -4.932 1.00 0.00 C ATOM 446 O CYS A 34 3.036 -5.856 -5.954 1.00 0.00 O ATOM 447 CB CYS A 34 -0.039 -5.038 -4.885 1.00 0.00 C ATOM 448 SG CYS A 34 -0.617 -6.166 -3.577 1.00 0.00 S ATOM 0 H CYS A 34 0.977 -3.320 -6.336 1.00 0.00 H new ATOM 0 HA CYS A 34 1.556 -4.205 -3.709 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.683 -4.159 -4.903 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.147 -5.532 -5.850 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.482 -5.552 -2.825 1.00 0.00 H new ATOM 453 N SER A 35 2.387 -6.670 -3.959 1.00 0.00 N ATOM 454 CA SER A 35 3.247 -7.846 -4.036 1.00 0.00 C ATOM 455 C SER A 35 2.425 -9.104 -4.297 1.00 0.00 C ATOM 456 O SER A 35 2.866 -10.012 -5.002 1.00 0.00 O ATOM 457 CB SER A 35 4.046 -8.004 -2.741 1.00 0.00 C ATOM 458 OG SER A 35 5.006 -6.971 -2.604 1.00 0.00 O ATOM 0 H SER A 35 1.828 -6.611 -3.108 1.00 0.00 H new ATOM 0 HA SER A 35 3.939 -7.707 -4.867 1.00 0.00 H new ATOM 0 HB2 SER A 35 3.368 -7.990 -1.888 1.00 0.00 H new ATOM 0 HB3 SER A 35 4.546 -8.972 -2.735 1.00 0.00 H new ATOM 0 HG SER A 35 5.502 -7.094 -1.768 1.00 0.00 H new ATOM 464 N VAL A 36 1.227 -9.151 -3.723 1.00 0.00 N ATOM 465 CA VAL A 36 0.342 -10.296 -3.894 1.00 0.00 C ATOM 466 C VAL A 36 -0.228 -10.345 -5.307 1.00 0.00 C ATOM 467 O VAL A 36 0.012 -11.295 -6.053 1.00 0.00 O ATOM 468 CB VAL A 36 -0.821 -10.262 -2.884 1.00 0.00 C ATOM 469 CG1 VAL A 36 -1.950 -11.176 -3.338 1.00 0.00 C ATOM 470 CG2 VAL A 36 -0.334 -10.652 -1.497 1.00 0.00 C ATOM 0 H VAL A 36 0.847 -8.409 -3.135 1.00 0.00 H new ATOM 0 HA VAL A 36 0.942 -11.189 -3.717 1.00 0.00 H new ATOM 0 HB VAL A 36 -1.207 -9.244 -2.836 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -2.762 -11.139 -2.612 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -2.317 -10.846 -4.310 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -1.581 -12.198 -3.417 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -1.169 -10.622 -0.797 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.079 -11.660 -1.527 1.00 0.00 H new ATOM 0 HG23 VAL A 36 0.437 -9.953 -1.172 1.00 0.00 H new ATOM 480 N CYS A 37 -0.984 -9.314 -5.670 1.00 0.00 N ATOM 481 CA CYS A 37 -1.589 -9.238 -6.995 1.00 0.00 C ATOM 482 C CYS A 37 -0.808 -8.285 -7.895 1.00 0.00 C ATOM 483 O CYS A 37 -0.878 -8.377 -9.121 1.00 0.00 O ATOM 484 CB CYS A 37 -3.044 -8.779 -6.888 1.00 0.00 C ATOM 485 SG CYS A 37 -3.244 -7.085 -6.248 1.00 0.00 S ATOM 0 H CYS A 37 -1.192 -8.520 -5.065 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.561 -10.233 -7.438 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.507 -8.841 -7.873 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.584 -9.468 -6.238 1.00 0.00 H new ATOM 0 HG CYS A 37 -2.317 -6.840 -5.371 1.00 0.00 H new ATOM 490 N CYS A 38 -0.066 -7.373 -7.279 1.00 0.00 N ATOM 491 CA CYS A 38 0.728 -6.402 -8.024 1.00 0.00 C ATOM 492 C CYS A 38 -0.171 -5.449 -8.805 1.00 0.00 C ATOM 493 O CYS A 38 0.063 -5.186 -9.985 1.00 0.00 O ATOM 494 CB CYS A 38 1.683 -7.120 -8.979 1.00 0.00 C ATOM 495 SG CYS A 38 2.763 -8.327 -8.175 1.00 0.00 S ATOM 0 H CYS A 38 0.003 -7.285 -6.265 1.00 0.00 H new ATOM 0 HA CYS A 38 1.310 -5.819 -7.309 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.099 -7.626 -9.747 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.300 -6.377 -9.485 1.00 0.00 H new ATOM 0 HG CYS A 38 3.269 -7.806 -7.097 1.00 0.00 H new ATOM 501 N VAL A 39 -1.200 -4.936 -8.139 1.00 0.00 N ATOM 502 CA VAL A 39 -2.135 -4.013 -8.771 1.00 0.00 C ATOM 503 C VAL A 39 -2.033 -2.622 -8.156 1.00 0.00 C ATOM 504 O VAL A 39 -1.818 -2.478 -6.952 1.00 0.00 O ATOM 505 CB VAL A 39 -3.587 -4.512 -8.646 1.00 0.00 C ATOM 506 CG1 VAL A 39 -4.562 -3.442 -9.114 1.00 0.00 C ATOM 507 CG2 VAL A 39 -3.777 -5.799 -9.435 1.00 0.00 C ATOM 0 H VAL A 39 -1.407 -5.144 -7.162 1.00 0.00 H new ATOM 0 HA VAL A 39 -1.866 -3.962 -9.826 1.00 0.00 H new ATOM 0 HB VAL A 39 -3.792 -4.722 -7.596 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.583 -3.813 -9.018 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.442 -2.548 -8.502 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.361 -3.198 -10.157 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -4.808 -6.138 -9.336 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -3.554 -5.617 -10.486 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.105 -6.565 -9.049 1.00 0.00 H new ATOM 517 N SER A 40 -2.190 -1.599 -8.990 1.00 0.00 N ATOM 518 CA SER A 40 -2.113 -0.218 -8.530 1.00 0.00 C ATOM 519 C SER A 40 -3.095 0.031 -7.389 1.00 0.00 C ATOM 520 O SER A 40 -4.145 -0.605 -7.311 1.00 0.00 O ATOM 521 CB SER A 40 -2.400 0.744 -9.684 1.00 0.00 C ATOM 522 OG SER A 40 -3.758 0.670 -10.083 1.00 0.00 O ATOM 0 H SER A 40 -2.371 -1.701 -9.989 1.00 0.00 H new ATOM 0 HA SER A 40 -1.103 -0.041 -8.162 1.00 0.00 H new ATOM 0 HB2 SER A 40 -2.162 1.763 -9.380 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.755 0.505 -10.530 1.00 0.00 H new ATOM 0 HG SER A 40 -3.917 1.295 -10.821 1.00 0.00 H new ATOM 528 N ASN A 41 -2.744 0.960 -6.506 1.00 0.00 N ATOM 529 CA ASN A 41 -3.593 1.293 -5.368 1.00 0.00 C ATOM 530 C ASN A 41 -3.344 2.725 -4.904 1.00 0.00 C ATOM 531 O ASN A 41 -2.487 3.423 -5.445 1.00 0.00 O ATOM 532 CB ASN A 41 -3.341 0.320 -4.215 1.00 0.00 C ATOM 533 CG ASN A 41 -3.705 -1.108 -4.573 1.00 0.00 C ATOM 534 OD1 ASN A 41 -4.861 -1.410 -4.868 1.00 0.00 O ATOM 535 ND2 ASN A 41 -2.716 -1.995 -4.549 1.00 0.00 N ATOM 0 H ASN A 41 -1.877 1.496 -6.557 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.632 1.208 -5.685 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.290 0.363 -3.930 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.920 0.633 -3.346 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -2.901 -2.971 -4.781 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -1.772 -1.700 -4.299 1.00 0.00 H new ATOM 542 N ASN A 42 -4.098 3.155 -3.898 1.00 0.00 N ATOM 543 CA ASN A 42 -3.959 4.503 -3.360 1.00 0.00 C ATOM 544 C ASN A 42 -2.848 4.561 -2.317 1.00 0.00 C ATOM 545 O ASN A 42 -2.768 3.709 -1.432 1.00 0.00 O ATOM 546 CB ASN A 42 -5.280 4.966 -2.741 1.00 0.00 C ATOM 547 CG ASN A 42 -6.388 5.089 -3.769 1.00 0.00 C ATOM 548 OD1 ASN A 42 -6.438 4.332 -4.738 1.00 0.00 O ATOM 549 ND2 ASN A 42 -7.284 6.047 -3.560 1.00 0.00 N ATOM 0 H ASN A 42 -4.812 2.589 -3.439 1.00 0.00 H new ATOM 0 HA ASN A 42 -3.697 5.170 -4.181 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -5.583 4.260 -1.967 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -5.132 5.930 -2.253 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -8.053 6.178 -4.217 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -7.203 6.652 -2.742 1.00 0.00 H new ATOM 556 N ALA A 43 -1.993 5.572 -2.427 1.00 0.00 N ATOM 557 CA ALA A 43 -0.887 5.743 -1.492 1.00 0.00 C ATOM 558 C ALA A 43 -1.381 5.724 -0.049 1.00 0.00 C ATOM 559 O ALA A 43 -0.887 4.956 0.775 1.00 0.00 O ATOM 560 CB ALA A 43 -0.147 7.040 -1.782 1.00 0.00 C ATOM 0 H ALA A 43 -2.045 6.285 -3.154 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.199 4.908 -1.624 1.00 0.00 H new ATOM 0 HB1 ALA A 43 0.676 7.155 -1.077 1.00 0.00 H new ATOM 0 HB2 ALA A 43 0.247 7.015 -2.798 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.833 7.881 -1.679 1.00 0.00 H new ATOM 566 N GLU A 44 -2.357 6.576 0.249 1.00 0.00 N ATOM 567 CA GLU A 44 -2.916 6.657 1.593 1.00 0.00 C ATOM 568 C GLU A 44 -3.360 5.281 2.081 1.00 0.00 C ATOM 569 O GLU A 44 -3.159 4.928 3.243 1.00 0.00 O ATOM 570 CB GLU A 44 -4.099 7.627 1.621 1.00 0.00 C ATOM 571 CG GLU A 44 -5.263 7.192 0.746 1.00 0.00 C ATOM 572 CD GLU A 44 -6.518 8.004 1.000 1.00 0.00 C ATOM 573 OE1 GLU A 44 -6.455 9.246 0.885 1.00 0.00 O ATOM 574 OE2 GLU A 44 -7.563 7.397 1.313 1.00 0.00 O ATOM 0 H GLU A 44 -2.777 7.219 -0.422 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.138 7.027 2.261 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.447 7.733 2.648 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -3.759 8.611 1.297 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -4.980 7.286 -0.302 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -5.474 6.138 0.926 1.00 0.00 H new ATOM 581 N ASP A 45 -3.967 4.510 1.186 1.00 0.00 N ATOM 582 CA ASP A 45 -4.441 3.173 1.524 1.00 0.00 C ATOM 583 C ASP A 45 -3.290 2.293 2.003 1.00 0.00 C ATOM 584 O ASP A 45 -2.400 1.942 1.229 1.00 0.00 O ATOM 585 CB ASP A 45 -5.122 2.529 0.315 1.00 0.00 C ATOM 586 CG ASP A 45 -6.559 2.983 0.150 1.00 0.00 C ATOM 587 OD1 ASP A 45 -6.806 4.205 0.225 1.00 0.00 O ATOM 588 OD2 ASP A 45 -7.436 2.117 -0.053 1.00 0.00 O ATOM 0 H ASP A 45 -4.143 4.788 0.220 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.166 3.265 2.333 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -4.561 2.773 -0.587 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -5.097 1.445 0.422 1.00 0.00 H new ATOM 593 N ASN A 46 -3.313 1.943 3.285 1.00 0.00 N ATOM 594 CA ASN A 46 -2.271 1.106 3.867 1.00 0.00 C ATOM 595 C ASN A 46 -2.514 -0.367 3.550 1.00 0.00 C ATOM 596 O ASN A 46 -1.904 -1.252 4.150 1.00 0.00 O ATOM 597 CB ASN A 46 -2.211 1.310 5.383 1.00 0.00 C ATOM 598 CG ASN A 46 -3.577 1.204 6.034 1.00 0.00 C ATOM 599 OD1 ASN A 46 -4.472 2.003 5.759 1.00 0.00 O ATOM 600 ND2 ASN A 46 -3.742 0.213 6.903 1.00 0.00 N ATOM 0 H ASN A 46 -4.042 2.226 3.940 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.317 1.400 3.429 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -1.544 0.567 5.821 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -1.783 2.289 5.599 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -4.639 0.091 7.373 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -2.972 -0.426 7.100 1.00 0.00 H new ATOM 607 N LYS A 47 -3.410 -0.622 2.603 1.00 0.00 N ATOM 608 CA LYS A 47 -3.734 -1.986 2.203 1.00 0.00 C ATOM 609 C LYS A 47 -4.181 -2.034 0.745 1.00 0.00 C ATOM 610 O LYS A 47 -4.417 -0.998 0.123 1.00 0.00 O ATOM 611 CB LYS A 47 -4.833 -2.555 3.103 1.00 0.00 C ATOM 612 CG LYS A 47 -4.312 -3.130 4.409 1.00 0.00 C ATOM 613 CD LYS A 47 -5.325 -4.063 5.051 1.00 0.00 C ATOM 614 CE LYS A 47 -4.931 -4.417 6.477 1.00 0.00 C ATOM 615 NZ LYS A 47 -3.928 -5.517 6.519 1.00 0.00 N ATOM 0 H LYS A 47 -3.925 0.099 2.098 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.835 -2.593 2.309 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -5.554 -1.768 3.324 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -5.368 -3.334 2.560 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.384 -3.671 4.225 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.077 -2.318 5.097 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.308 -3.591 5.050 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.409 -4.974 4.459 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -4.523 -3.535 6.971 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -5.819 -4.713 7.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -4.358 -6.363 6.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -3.614 -5.738 5.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -3.110 -5.220 7.089 1.00 0.00 H new ATOM 629 N CYS A 48 -4.295 -3.243 0.206 1.00 0.00 N ATOM 630 CA CYS A 48 -4.715 -3.427 -1.178 1.00 0.00 C ATOM 631 C CYS A 48 -6.230 -3.579 -1.272 1.00 0.00 C ATOM 632 O CYS A 48 -6.911 -3.759 -0.262 1.00 0.00 O ATOM 633 CB CYS A 48 -4.030 -4.655 -1.781 1.00 0.00 C ATOM 634 SG CYS A 48 -4.132 -4.746 -3.598 1.00 0.00 S ATOM 0 H CYS A 48 -4.102 -4.110 0.707 1.00 0.00 H new ATOM 0 HA CYS A 48 -4.421 -2.541 -1.741 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.981 -4.654 -1.486 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.479 -5.553 -1.357 1.00 0.00 H new ATOM 0 HG CYS A 48 -3.021 -5.228 -4.071 1.00 0.00 H new ATOM 639 N VAL A 49 -6.752 -3.505 -2.492 1.00 0.00 N ATOM 640 CA VAL A 49 -8.187 -3.636 -2.719 1.00 0.00 C ATOM 641 C VAL A 49 -8.500 -4.870 -3.557 1.00 0.00 C ATOM 642 O VAL A 49 -9.556 -5.484 -3.405 1.00 0.00 O ATOM 643 CB VAL A 49 -8.759 -2.391 -3.422 1.00 0.00 C ATOM 644 CG1 VAL A 49 -8.500 -1.142 -2.594 1.00 0.00 C ATOM 645 CG2 VAL A 49 -8.168 -2.249 -4.817 1.00 0.00 C ATOM 0 H VAL A 49 -6.203 -3.355 -3.339 1.00 0.00 H new ATOM 0 HA VAL A 49 -8.655 -3.738 -1.740 1.00 0.00 H new ATOM 0 HB VAL A 49 -9.838 -2.514 -3.520 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -8.912 -0.273 -3.108 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -8.976 -1.247 -1.619 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -7.426 -1.010 -2.461 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -8.583 -1.364 -5.300 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -7.085 -2.149 -4.745 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -8.412 -3.132 -5.407 1.00 0.00 H new ATOM 655 N SER A 50 -7.575 -5.228 -4.442 1.00 0.00 N ATOM 656 CA SER A 50 -7.754 -6.388 -5.308 1.00 0.00 C ATOM 657 C SER A 50 -7.584 -7.684 -4.522 1.00 0.00 C ATOM 658 O SER A 50 -8.357 -8.629 -4.684 1.00 0.00 O ATOM 659 CB SER A 50 -6.755 -6.345 -6.466 1.00 0.00 C ATOM 660 OG SER A 50 -6.987 -7.404 -7.378 1.00 0.00 O ATOM 0 H SER A 50 -6.694 -4.732 -4.578 1.00 0.00 H new ATOM 0 HA SER A 50 -8.767 -6.358 -5.710 1.00 0.00 H new ATOM 0 HB2 SER A 50 -6.835 -5.390 -6.985 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.739 -6.412 -6.077 1.00 0.00 H new ATOM 0 HG SER A 50 -6.337 -7.354 -8.110 1.00 0.00 H new ATOM 666 N CYS A 51 -6.566 -7.722 -3.668 1.00 0.00 N ATOM 667 CA CYS A 51 -6.292 -8.901 -2.856 1.00 0.00 C ATOM 668 C CYS A 51 -6.497 -8.600 -1.374 1.00 0.00 C ATOM 669 O CYS A 51 -6.723 -9.506 -0.572 1.00 0.00 O ATOM 670 CB CYS A 51 -4.862 -9.390 -3.095 1.00 0.00 C ATOM 671 SG CYS A 51 -3.576 -8.206 -2.583 1.00 0.00 S ATOM 0 H CYS A 51 -5.917 -6.949 -3.521 1.00 0.00 H new ATOM 0 HA CYS A 51 -6.991 -9.684 -3.150 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -4.715 -10.326 -2.556 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.737 -9.610 -4.155 1.00 0.00 H new ATOM 0 HG CYS A 51 -3.878 -7.020 -3.023 1.00 0.00 H new ATOM 676 N MET A 52 -6.415 -7.322 -1.018 1.00 0.00 N ATOM 677 CA MET A 52 -6.593 -6.902 0.367 1.00 0.00 C ATOM 678 C MET A 52 -5.441 -7.394 1.236 1.00 0.00 C ATOM 679 O MET A 52 -5.646 -7.816 2.374 1.00 0.00 O ATOM 680 CB MET A 52 -7.921 -7.427 0.915 1.00 0.00 C ATOM 681 CG MET A 52 -9.114 -7.109 0.027 1.00 0.00 C ATOM 682 SD MET A 52 -10.536 -8.161 0.371 1.00 0.00 S ATOM 683 CE MET A 52 -10.488 -9.266 -1.038 1.00 0.00 C ATOM 0 H MET A 52 -6.227 -6.560 -1.669 1.00 0.00 H new ATOM 0 HA MET A 52 -6.604 -5.812 0.392 1.00 0.00 H new ATOM 0 HB2 MET A 52 -7.851 -8.507 1.042 1.00 0.00 H new ATOM 0 HB3 MET A 52 -8.091 -7.001 1.904 1.00 0.00 H new ATOM 0 HG2 MET A 52 -9.397 -6.066 0.166 1.00 0.00 H new ATOM 0 HG3 MET A 52 -8.825 -7.225 -1.018 1.00 0.00 H new ATOM 0 HE1 MET A 52 -11.309 -9.979 -0.969 1.00 0.00 H new ATOM 0 HE2 MET A 52 -10.586 -8.688 -1.957 1.00 0.00 H new ATOM 0 HE3 MET A 52 -9.540 -9.804 -1.046 1.00 0.00 H new ATOM 693 N SER A 53 -4.229 -7.337 0.693 1.00 0.00 N ATOM 694 CA SER A 53 -3.044 -7.781 1.419 1.00 0.00 C ATOM 695 C SER A 53 -2.291 -6.592 2.009 1.00 0.00 C ATOM 696 O SER A 53 -2.410 -5.467 1.525 1.00 0.00 O ATOM 697 CB SER A 53 -2.121 -8.575 0.493 1.00 0.00 C ATOM 698 OG SER A 53 -2.602 -9.895 0.302 1.00 0.00 O ATOM 0 H SER A 53 -4.042 -6.988 -0.247 1.00 0.00 H new ATOM 0 HA SER A 53 -3.369 -8.425 2.236 1.00 0.00 H new ATOM 0 HB2 SER A 53 -2.044 -8.070 -0.470 1.00 0.00 H new ATOM 0 HB3 SER A 53 -1.117 -8.608 0.916 1.00 0.00 H new ATOM 0 HG SER A 53 -3.018 -9.967 -0.582 1.00 0.00 H new ATOM 704 N GLU A 54 -1.517 -6.852 3.057 1.00 0.00 N ATOM 705 CA GLU A 54 -0.745 -5.804 3.714 1.00 0.00 C ATOM 706 C GLU A 54 0.131 -5.062 2.709 1.00 0.00 C ATOM 707 O GLU A 54 0.709 -5.668 1.806 1.00 0.00 O ATOM 708 CB GLU A 54 0.125 -6.399 4.824 1.00 0.00 C ATOM 709 CG GLU A 54 -0.674 -6.951 5.993 1.00 0.00 C ATOM 710 CD GLU A 54 0.121 -6.972 7.284 1.00 0.00 C ATOM 711 OE1 GLU A 54 1.218 -7.568 7.295 1.00 0.00 O ATOM 712 OE2 GLU A 54 -0.354 -6.393 8.283 1.00 0.00 O ATOM 0 H GLU A 54 -1.408 -7.779 3.469 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.446 -5.094 4.153 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.739 -7.197 4.405 1.00 0.00 H new ATOM 0 HB3 GLU A 54 0.807 -5.632 5.191 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.571 -6.347 6.133 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -1.004 -7.963 5.757 1.00 0.00 H new ATOM 719 N LYS A 55 0.225 -3.747 2.872 1.00 0.00 N ATOM 720 CA LYS A 55 1.030 -2.920 1.980 1.00 0.00 C ATOM 721 C LYS A 55 2.511 -3.028 2.329 1.00 0.00 C ATOM 722 O LYS A 55 2.902 -3.017 3.496 1.00 0.00 O ATOM 723 CB LYS A 55 0.582 -1.460 2.061 1.00 0.00 C ATOM 724 CG LYS A 55 1.557 -0.487 1.422 1.00 0.00 C ATOM 725 CD LYS A 55 1.195 0.955 1.736 1.00 0.00 C ATOM 726 CE LYS A 55 2.411 1.865 1.657 1.00 0.00 C ATOM 727 NZ LYS A 55 2.945 1.957 0.270 1.00 0.00 N ATOM 0 H LYS A 55 -0.247 -3.230 3.614 1.00 0.00 H new ATOM 0 HA LYS A 55 0.886 -3.281 0.962 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -0.389 -1.359 1.576 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.445 -1.189 3.108 1.00 0.00 H new ATOM 0 HG2 LYS A 55 2.566 -0.695 1.778 1.00 0.00 H new ATOM 0 HG3 LYS A 55 1.564 -0.634 0.342 1.00 0.00 H new ATOM 0 HD2 LYS A 55 0.434 1.301 1.036 1.00 0.00 H new ATOM 0 HD3 LYS A 55 0.760 1.013 2.734 1.00 0.00 H new ATOM 0 HE2 LYS A 55 2.143 2.861 2.010 1.00 0.00 H new ATOM 0 HE3 LYS A 55 3.189 1.490 2.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 3.416 2.875 0.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 3.630 1.191 0.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 2.163 1.870 -0.410 1.00 0.00 H new