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 90:sc= 0.00292 USER MOD Set 1.2: A 37 CYS SG : rot -38:sc= -2.37 USER MOD Set 1.3: A 41 ASN : amide:sc= -4.18! C(o=-5.9!,f=-5.8!) USER MOD Set 1.4: A 48 CYS SG : rot 157:sc= 0.635 USER MOD Set 1.5: A 51 CYS SG : rot -47:sc= -0.0922 USER MOD Set 1.6: A 53 SER OG : rot -103:sc= 0.0669 USER MOD Single : A 31 SER OG : rot -34:sc= 0.0859 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 CYS SG : rot -29:sc= 0.385 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= 0.0451 X(o=0.045,f=-0.029) USER MOD Single : A 46 ASN : amide:sc= -0.05 X(o=-0.05,f=0) USER MOD Single : A 47 LYS NZ :NH3+ -158:sc= -0.0465 (180deg=-0.335) 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+ 122:sc= -0.126 (180deg=-0.559) USER MOD ----------------------------------------------------------------- ATOM 393 N SER A 31 2.080 6.098 -5.957 1.00 0.00 N ATOM 394 CA SER A 31 1.452 4.788 -6.082 1.00 0.00 C ATOM 395 C SER A 31 2.420 3.680 -5.676 1.00 0.00 C ATOM 396 O SER A 31 3.614 3.746 -5.971 1.00 0.00 O ATOM 397 CB SER A 31 0.974 4.563 -7.517 1.00 0.00 C ATOM 398 OG SER A 31 2.046 4.685 -8.437 1.00 0.00 O ATOM 0 HA SER A 31 0.593 4.759 -5.412 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.527 3.573 -7.604 1.00 0.00 H new ATOM 0 HB3 SER A 31 0.196 5.286 -7.762 1.00 0.00 H new ATOM 0 HG SER A 31 2.675 5.366 -8.118 1.00 0.00 H new ATOM 404 N TRP A 32 1.897 2.665 -4.999 1.00 0.00 N ATOM 405 CA TRP A 32 2.714 1.542 -4.553 1.00 0.00 C ATOM 406 C TRP A 32 2.248 0.240 -5.195 1.00 0.00 C ATOM 407 O TRP A 32 1.081 -0.133 -5.083 1.00 0.00 O ATOM 408 CB TRP A 32 2.662 1.421 -3.029 1.00 0.00 C ATOM 409 CG TRP A 32 1.276 1.213 -2.497 1.00 0.00 C ATOM 410 CD1 TRP A 32 0.389 2.180 -2.121 1.00 0.00 C ATOM 411 CD2 TRP A 32 0.622 -0.042 -2.279 1.00 0.00 C ATOM 412 NE1 TRP A 32 -0.779 1.602 -1.683 1.00 0.00 N ATOM 413 CE2 TRP A 32 -0.661 0.241 -1.771 1.00 0.00 C ATOM 414 CE3 TRP A 32 0.994 -1.376 -2.466 1.00 0.00 C ATOM 415 CZ2 TRP A 32 -1.571 -0.763 -1.448 1.00 0.00 C ATOM 416 CZ3 TRP A 32 0.090 -2.370 -2.144 1.00 0.00 C ATOM 417 CH2 TRP A 32 -1.180 -2.060 -1.640 1.00 0.00 C ATOM 0 H TRP A 32 0.911 2.596 -4.747 1.00 0.00 H new ATOM 0 HA TRP A 32 3.743 1.729 -4.861 1.00 0.00 H new ATOM 0 HB2 TRP A 32 3.292 0.589 -2.716 1.00 0.00 H new ATOM 0 HB3 TRP A 32 3.082 2.324 -2.585 1.00 0.00 H new ATOM 0 HD1 TRP A 32 0.577 3.243 -2.162 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.600 2.105 -1.347 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.970 -1.625 -2.855 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -2.551 -0.526 -1.060 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.367 -3.404 -2.283 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -1.864 -2.860 -1.398 1.00 0.00 H new ATOM 428 N GLU A 33 3.167 -0.446 -5.867 1.00 0.00 N ATOM 429 CA GLU A 33 2.848 -1.706 -6.527 1.00 0.00 C ATOM 430 C GLU A 33 2.639 -2.819 -5.503 1.00 0.00 C ATOM 431 O GLU A 33 3.339 -2.888 -4.493 1.00 0.00 O ATOM 432 CB GLU A 33 3.964 -2.096 -7.499 1.00 0.00 C ATOM 433 CG GLU A 33 3.710 -3.407 -8.222 1.00 0.00 C ATOM 434 CD GLU A 33 4.914 -3.879 -9.014 1.00 0.00 C ATOM 435 OE1 GLU A 33 5.968 -4.137 -8.395 1.00 0.00 O ATOM 436 OE2 GLU A 33 4.803 -3.991 -10.253 1.00 0.00 O ATOM 0 H GLU A 33 4.138 -0.150 -5.969 1.00 0.00 H new ATOM 0 HA GLU A 33 1.922 -1.570 -7.085 1.00 0.00 H new ATOM 0 HB2 GLU A 33 4.086 -1.302 -8.236 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.903 -2.169 -6.950 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.436 -4.171 -7.495 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.861 -3.288 -8.895 1.00 0.00 H new ATOM 443 N CYS A 34 1.670 -3.688 -5.772 1.00 0.00 N ATOM 444 CA CYS A 34 1.367 -4.797 -4.876 1.00 0.00 C ATOM 445 C CYS A 34 2.295 -5.979 -5.140 1.00 0.00 C ATOM 446 O CYS A 34 2.951 -6.047 -6.179 1.00 0.00 O ATOM 447 CB CYS A 34 -0.091 -5.231 -5.043 1.00 0.00 C ATOM 448 SG CYS A 34 -0.690 -6.347 -3.734 1.00 0.00 S ATOM 0 H CYS A 34 1.081 -3.645 -6.604 1.00 0.00 H new ATOM 0 HA CYS A 34 1.523 -4.457 -3.852 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.723 -4.343 -5.066 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.203 -5.727 -6.007 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.194 -5.645 -2.763 1.00 0.00 H new ATOM 453 N SER A 35 2.343 -6.909 -4.191 1.00 0.00 N ATOM 454 CA SER A 35 3.193 -8.087 -4.319 1.00 0.00 C ATOM 455 C SER A 35 2.354 -9.341 -4.545 1.00 0.00 C ATOM 456 O SER A 35 2.810 -10.306 -5.158 1.00 0.00 O ATOM 457 CB SER A 35 4.057 -8.257 -3.068 1.00 0.00 C ATOM 458 OG SER A 35 5.240 -7.482 -3.156 1.00 0.00 O ATOM 0 H SER A 35 1.804 -6.869 -3.326 1.00 0.00 H new ATOM 0 HA SER A 35 3.841 -7.944 -5.183 1.00 0.00 H new ATOM 0 HB2 SER A 35 3.489 -7.960 -2.187 1.00 0.00 H new ATOM 0 HB3 SER A 35 4.316 -9.308 -2.941 1.00 0.00 H new ATOM 0 HG SER A 35 5.774 -7.607 -2.344 1.00 0.00 H new ATOM 464 N VAL A 36 1.122 -9.319 -4.045 1.00 0.00 N ATOM 465 CA VAL A 36 0.217 -10.452 -4.192 1.00 0.00 C ATOM 466 C VAL A 36 -0.417 -10.472 -5.578 1.00 0.00 C ATOM 467 O VAL A 36 -0.286 -11.447 -6.319 1.00 0.00 O ATOM 468 CB VAL A 36 -0.898 -10.421 -3.130 1.00 0.00 C ATOM 469 CG1 VAL A 36 -2.092 -11.247 -3.585 1.00 0.00 C ATOM 470 CG2 VAL A 36 -0.373 -10.921 -1.792 1.00 0.00 C ATOM 0 H VAL A 36 0.728 -8.528 -3.535 1.00 0.00 H new ATOM 0 HA VAL A 36 0.814 -11.354 -4.055 1.00 0.00 H new ATOM 0 HB VAL A 36 -1.227 -9.390 -3.003 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -2.870 -11.213 -2.822 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -2.481 -10.840 -4.518 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -1.781 -12.280 -3.741 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -1.174 -10.892 -1.053 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -0.016 -11.945 -1.901 1.00 0.00 H new ATOM 0 HG23 VAL A 36 0.448 -10.284 -1.462 1.00 0.00 H new ATOM 480 N CYS A 37 -1.106 -9.390 -5.923 1.00 0.00 N ATOM 481 CA CYS A 37 -1.762 -9.281 -7.221 1.00 0.00 C ATOM 482 C CYS A 37 -1.006 -8.320 -8.134 1.00 0.00 C ATOM 483 O CYS A 37 -1.195 -8.325 -9.351 1.00 0.00 O ATOM 484 CB CYS A 37 -3.206 -8.808 -7.048 1.00 0.00 C ATOM 485 SG CYS A 37 -3.360 -7.110 -6.405 1.00 0.00 S ATOM 0 H CYS A 37 -1.225 -8.575 -5.321 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.763 -10.268 -7.683 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.715 -8.868 -8.010 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.722 -9.490 -6.372 1.00 0.00 H new ATOM 0 HG CYS A 37 -2.442 -6.901 -5.509 1.00 0.00 H new ATOM 490 N CYS A 38 -0.149 -7.498 -7.538 1.00 0.00 N ATOM 491 CA CYS A 38 0.636 -6.530 -8.297 1.00 0.00 C ATOM 492 C CYS A 38 -0.271 -5.521 -8.993 1.00 0.00 C ATOM 493 O CYS A 38 -0.043 -5.156 -10.146 1.00 0.00 O ATOM 494 CB CYS A 38 1.508 -7.247 -9.329 1.00 0.00 C ATOM 495 SG CYS A 38 2.898 -8.156 -8.616 1.00 0.00 S ATOM 0 H CYS A 38 0.020 -7.482 -6.532 1.00 0.00 H new ATOM 0 HA CYS A 38 1.278 -5.993 -7.599 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.886 -7.941 -9.895 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.893 -6.513 -10.037 1.00 0.00 H new ATOM 0 HG CYS A 38 3.270 -7.582 -7.510 1.00 0.00 H new ATOM 501 N VAL A 39 -1.303 -5.073 -8.284 1.00 0.00 N ATOM 502 CA VAL A 39 -2.246 -4.106 -8.834 1.00 0.00 C ATOM 503 C VAL A 39 -2.123 -2.758 -8.131 1.00 0.00 C ATOM 504 O VAL A 39 -2.016 -2.693 -6.906 1.00 0.00 O ATOM 505 CB VAL A 39 -3.698 -4.605 -8.712 1.00 0.00 C ATOM 506 CG1 VAL A 39 -4.672 -3.536 -9.182 1.00 0.00 C ATOM 507 CG2 VAL A 39 -3.885 -5.893 -9.500 1.00 0.00 C ATOM 0 H VAL A 39 -1.507 -5.364 -7.328 1.00 0.00 H new ATOM 0 HA VAL A 39 -1.998 -3.987 -9.889 1.00 0.00 H new ATOM 0 HB VAL A 39 -3.906 -4.814 -7.663 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.693 -3.907 -9.088 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.554 -2.642 -8.570 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.469 -3.292 -10.225 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -4.916 -6.232 -9.403 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -3.659 -5.713 -10.551 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.213 -6.658 -9.111 1.00 0.00 H new ATOM 517 N SER A 40 -2.139 -1.685 -8.914 1.00 0.00 N ATOM 518 CA SER A 40 -2.026 -0.338 -8.368 1.00 0.00 C ATOM 519 C SER A 40 -3.105 -0.085 -7.319 1.00 0.00 C ATOM 520 O SER A 40 -4.170 -0.699 -7.348 1.00 0.00 O ATOM 521 CB SER A 40 -2.133 0.700 -9.486 1.00 0.00 C ATOM 522 OG SER A 40 -3.364 0.581 -10.177 1.00 0.00 O ATOM 0 H SER A 40 -2.229 -1.722 -9.929 1.00 0.00 H new ATOM 0 HA SER A 40 -1.050 -0.247 -7.891 1.00 0.00 H new ATOM 0 HB2 SER A 40 -2.044 1.702 -9.066 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.306 0.573 -10.185 1.00 0.00 H new ATOM 0 HG SER A 40 -3.408 1.257 -10.885 1.00 0.00 H new ATOM 528 N ASN A 41 -2.819 0.825 -6.393 1.00 0.00 N ATOM 529 CA ASN A 41 -3.764 1.160 -5.334 1.00 0.00 C ATOM 530 C ASN A 41 -3.568 2.598 -4.865 1.00 0.00 C ATOM 531 O ASN A 41 -2.670 3.297 -5.331 1.00 0.00 O ATOM 532 CB ASN A 41 -3.601 0.200 -4.154 1.00 0.00 C ATOM 533 CG ASN A 41 -3.823 -1.247 -4.550 1.00 0.00 C ATOM 534 OD1 ASN A 41 -4.958 -1.681 -4.746 1.00 0.00 O ATOM 535 ND2 ASN A 41 -2.737 -2.001 -4.670 1.00 0.00 N ATOM 0 H ASN A 41 -1.941 1.343 -6.355 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.772 1.062 -5.737 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.601 0.310 -3.736 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -4.307 0.471 -3.369 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -2.824 -2.982 -4.934 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -1.815 -1.599 -4.498 1.00 0.00 H new ATOM 542 N ASN A 42 -4.416 3.033 -3.938 1.00 0.00 N ATOM 543 CA ASN A 42 -4.336 4.388 -3.405 1.00 0.00 C ATOM 544 C ASN A 42 -3.172 4.521 -2.427 1.00 0.00 C ATOM 545 O ASN A 42 -3.058 3.751 -1.474 1.00 0.00 O ATOM 546 CB ASN A 42 -5.646 4.763 -2.709 1.00 0.00 C ATOM 547 CG ASN A 42 -6.865 4.338 -3.504 1.00 0.00 C ATOM 548 OD1 ASN A 42 -7.036 4.733 -4.658 1.00 0.00 O ATOM 549 ND2 ASN A 42 -7.720 3.530 -2.889 1.00 0.00 N ATOM 0 H ASN A 42 -5.166 2.467 -3.541 1.00 0.00 H new ATOM 0 HA ASN A 42 -4.167 5.070 -4.239 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -5.677 4.297 -1.724 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -5.675 5.841 -2.553 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -8.559 3.211 -3.374 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -7.538 3.228 -1.932 1.00 0.00 H new ATOM 556 N ALA A 43 -2.310 5.503 -2.671 1.00 0.00 N ATOM 557 CA ALA A 43 -1.156 5.738 -1.812 1.00 0.00 C ATOM 558 C ALA A 43 -1.567 5.792 -0.344 1.00 0.00 C ATOM 559 O ALA A 43 -0.981 5.113 0.498 1.00 0.00 O ATOM 560 CB ALA A 43 -0.453 7.026 -2.213 1.00 0.00 C ATOM 0 H ALA A 43 -2.389 6.149 -3.457 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.464 4.905 -1.938 1.00 0.00 H new ATOM 0 HB1 ALA A 43 0.407 7.189 -1.563 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -0.117 6.950 -3.247 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -1.144 7.863 -2.117 1.00 0.00 H new ATOM 566 N GLU A 44 -2.577 6.604 -0.046 1.00 0.00 N ATOM 567 CA GLU A 44 -3.064 6.746 1.321 1.00 0.00 C ATOM 568 C GLU A 44 -3.401 5.385 1.923 1.00 0.00 C ATOM 569 O GLU A 44 -3.091 5.114 3.083 1.00 0.00 O ATOM 570 CB GLU A 44 -4.297 7.651 1.354 1.00 0.00 C ATOM 571 CG GLU A 44 -4.058 9.029 0.759 1.00 0.00 C ATOM 572 CD GLU A 44 -2.751 9.644 1.220 1.00 0.00 C ATOM 573 OE1 GLU A 44 -2.746 10.298 2.284 1.00 0.00 O ATOM 574 OE2 GLU A 44 -1.734 9.473 0.516 1.00 0.00 O ATOM 0 H GLU A 44 -3.073 7.173 -0.732 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.272 7.200 1.917 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -5.108 7.166 0.811 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -4.627 7.763 2.387 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -4.057 8.956 -0.329 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -4.882 9.687 1.034 1.00 0.00 H new ATOM 581 N ASP A 45 -4.038 4.534 1.126 1.00 0.00 N ATOM 582 CA ASP A 45 -4.418 3.201 1.579 1.00 0.00 C ATOM 583 C ASP A 45 -3.183 2.353 1.867 1.00 0.00 C ATOM 584 O ASP A 45 -2.392 2.066 0.969 1.00 0.00 O ATOM 585 CB ASP A 45 -5.292 2.512 0.530 1.00 0.00 C ATOM 586 CG ASP A 45 -6.747 2.928 0.626 1.00 0.00 C ATOM 587 OD1 ASP A 45 -7.085 4.021 0.124 1.00 0.00 O ATOM 588 OD2 ASP A 45 -7.547 2.162 1.203 1.00 0.00 O ATOM 0 H ASP A 45 -4.302 4.744 0.163 1.00 0.00 H new ATOM 0 HA ASP A 45 -4.988 3.306 2.502 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -4.914 2.748 -0.465 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -5.217 1.431 0.652 1.00 0.00 H new ATOM 593 N ASN A 46 -3.024 1.955 3.125 1.00 0.00 N ATOM 594 CA ASN A 46 -1.884 1.141 3.531 1.00 0.00 C ATOM 595 C ASN A 46 -2.132 -0.333 3.225 1.00 0.00 C ATOM 596 O ASN A 46 -1.434 -1.210 3.735 1.00 0.00 O ATOM 597 CB ASN A 46 -1.606 1.324 5.024 1.00 0.00 C ATOM 598 CG ASN A 46 -1.594 2.784 5.435 1.00 0.00 C ATOM 599 OD1 ASN A 46 -0.566 3.456 5.347 1.00 0.00 O ATOM 600 ND2 ASN A 46 -2.739 3.281 5.888 1.00 0.00 N ATOM 0 H ASN A 46 -3.670 2.183 3.881 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.014 1.470 2.963 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -2.364 0.793 5.600 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -0.645 0.872 5.270 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -2.791 4.257 6.180 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -3.566 2.687 5.944 1.00 0.00 H new ATOM 607 N LYS A 47 -3.130 -0.598 2.390 1.00 0.00 N ATOM 608 CA LYS A 47 -3.471 -1.965 2.013 1.00 0.00 C ATOM 609 C LYS A 47 -4.029 -2.016 0.595 1.00 0.00 C ATOM 610 O LYS A 47 -4.412 -0.991 0.031 1.00 0.00 O ATOM 611 CB LYS A 47 -4.490 -2.547 2.995 1.00 0.00 C ATOM 612 CG LYS A 47 -3.857 -3.232 4.195 1.00 0.00 C ATOM 613 CD LYS A 47 -4.807 -4.233 4.831 1.00 0.00 C ATOM 614 CE LYS A 47 -5.686 -3.576 5.884 1.00 0.00 C ATOM 615 NZ LYS A 47 -4.903 -3.171 7.085 1.00 0.00 N ATOM 0 H LYS A 47 -3.718 0.116 1.961 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.560 -2.563 2.047 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -5.142 -1.747 3.346 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -5.120 -3.264 2.469 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.945 -3.741 3.885 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.569 -2.483 4.933 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.434 -4.681 4.060 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.234 -5.041 5.286 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.173 -2.700 5.456 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.475 -4.267 6.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -5.541 -3.081 7.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.181 -3.891 7.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.440 -2.257 6.905 1.00 0.00 H new ATOM 629 N CYS A 48 -4.074 -3.215 0.024 1.00 0.00 N ATOM 630 CA CYS A 48 -4.586 -3.400 -1.328 1.00 0.00 C ATOM 631 C CYS A 48 -6.104 -3.555 -1.318 1.00 0.00 C ATOM 632 O CYS A 48 -6.713 -3.748 -0.265 1.00 0.00 O ATOM 633 CB CYS A 48 -3.942 -4.627 -1.977 1.00 0.00 C ATOM 634 SG CYS A 48 -4.166 -4.717 -3.782 1.00 0.00 S ATOM 0 H CYS A 48 -3.762 -4.074 0.477 1.00 0.00 H new ATOM 0 HA CYS A 48 -4.332 -2.514 -1.910 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.875 -4.625 -1.754 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.361 -5.526 -1.524 1.00 0.00 H new ATOM 0 HG CYS A 48 -3.225 -5.450 -4.300 1.00 0.00 H new ATOM 639 N VAL A 49 -6.710 -3.469 -2.498 1.00 0.00 N ATOM 640 CA VAL A 49 -8.157 -3.601 -2.626 1.00 0.00 C ATOM 641 C VAL A 49 -8.525 -4.814 -3.473 1.00 0.00 C ATOM 642 O VAL A 49 -9.591 -5.405 -3.299 1.00 0.00 O ATOM 643 CB VAL A 49 -8.782 -2.341 -3.254 1.00 0.00 C ATOM 644 CG1 VAL A 49 -8.504 -1.120 -2.391 1.00 0.00 C ATOM 645 CG2 VAL A 49 -8.258 -2.135 -4.668 1.00 0.00 C ATOM 0 H VAL A 49 -6.222 -3.309 -3.379 1.00 0.00 H new ATOM 0 HA VAL A 49 -8.554 -3.731 -1.619 1.00 0.00 H new ATOM 0 HB VAL A 49 -9.862 -2.480 -3.307 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -8.953 -0.240 -2.851 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -8.932 -1.270 -1.400 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -7.427 -0.974 -2.303 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -8.710 -1.241 -5.097 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -7.175 -2.017 -4.641 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -8.514 -3.000 -5.280 1.00 0.00 H new ATOM 655 N SER A 50 -7.636 -5.180 -4.391 1.00 0.00 N ATOM 656 CA SER A 50 -7.869 -6.321 -5.268 1.00 0.00 C ATOM 657 C SER A 50 -7.685 -7.634 -4.512 1.00 0.00 C ATOM 658 O SER A 50 -8.431 -8.592 -4.717 1.00 0.00 O ATOM 659 CB SER A 50 -6.919 -6.272 -6.466 1.00 0.00 C ATOM 660 OG SER A 50 -7.347 -7.152 -7.492 1.00 0.00 O ATOM 0 H SER A 50 -6.748 -4.703 -4.547 1.00 0.00 H new ATOM 0 HA SER A 50 -8.897 -6.269 -5.626 1.00 0.00 H new ATOM 0 HB2 SER A 50 -6.869 -5.254 -6.853 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.912 -6.542 -6.147 1.00 0.00 H new ATOM 0 HG SER A 50 -6.724 -7.101 -8.247 1.00 0.00 H new ATOM 666 N CYS A 51 -6.686 -7.670 -3.636 1.00 0.00 N ATOM 667 CA CYS A 51 -6.402 -8.863 -2.849 1.00 0.00 C ATOM 668 C CYS A 51 -6.562 -8.582 -1.358 1.00 0.00 C ATOM 669 O CYS A 51 -6.742 -9.501 -0.558 1.00 0.00 O ATOM 670 CB CYS A 51 -4.984 -9.363 -3.135 1.00 0.00 C ATOM 671 SG CYS A 51 -3.675 -8.170 -2.709 1.00 0.00 S ATOM 0 H CYS A 51 -6.060 -6.886 -3.454 1.00 0.00 H new ATOM 0 HA CYS A 51 -7.117 -9.635 -3.135 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -4.816 -10.285 -2.578 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.904 -9.611 -4.193 1.00 0.00 H new ATOM 0 HG CYS A 51 -3.987 -6.998 -3.178 1.00 0.00 H new ATOM 676 N MET A 52 -6.497 -7.306 -0.991 1.00 0.00 N ATOM 677 CA MET A 52 -6.636 -6.904 0.403 1.00 0.00 C ATOM 678 C MET A 52 -5.464 -7.414 1.236 1.00 0.00 C ATOM 679 O MET A 52 -5.655 -7.986 2.309 1.00 0.00 O ATOM 680 CB MET A 52 -7.953 -7.430 0.979 1.00 0.00 C ATOM 681 CG MET A 52 -9.174 -7.022 0.172 1.00 0.00 C ATOM 682 SD MET A 52 -9.839 -5.424 0.678 1.00 0.00 S ATOM 683 CE MET A 52 -11.167 -5.938 1.765 1.00 0.00 C ATOM 0 H MET A 52 -6.349 -6.533 -1.640 1.00 0.00 H new ATOM 0 HA MET A 52 -6.640 -5.815 0.442 1.00 0.00 H new ATOM 0 HB2 MET A 52 -7.909 -8.518 1.031 1.00 0.00 H new ATOM 0 HB3 MET A 52 -8.064 -7.066 2.000 1.00 0.00 H new ATOM 0 HG2 MET A 52 -8.910 -6.983 -0.885 1.00 0.00 H new ATOM 0 HG3 MET A 52 -9.947 -7.783 0.280 1.00 0.00 H new ATOM 0 HE1 MET A 52 -11.676 -5.058 2.159 1.00 0.00 H new ATOM 0 HE2 MET A 52 -11.877 -6.549 1.208 1.00 0.00 H new ATOM 0 HE3 MET A 52 -10.757 -6.520 2.590 1.00 0.00 H new ATOM 693 N SER A 53 -4.251 -7.202 0.735 1.00 0.00 N ATOM 694 CA SER A 53 -3.049 -7.644 1.431 1.00 0.00 C ATOM 695 C SER A 53 -2.331 -6.464 2.078 1.00 0.00 C ATOM 696 O SER A 53 -2.592 -5.308 1.747 1.00 0.00 O ATOM 697 CB SER A 53 -2.106 -8.359 0.461 1.00 0.00 C ATOM 698 OG SER A 53 -1.314 -7.430 -0.258 1.00 0.00 O ATOM 0 H SER A 53 -4.075 -6.727 -0.150 1.00 0.00 H new ATOM 0 HA SER A 53 -3.348 -8.339 2.215 1.00 0.00 H new ATOM 0 HB2 SER A 53 -1.460 -9.041 1.013 1.00 0.00 H new ATOM 0 HB3 SER A 53 -2.686 -8.963 -0.236 1.00 0.00 H new ATOM 0 HG SER A 53 -1.671 -7.328 -1.165 1.00 0.00 H new ATOM 704 N GLU A 54 -1.425 -6.765 3.004 1.00 0.00 N ATOM 705 CA GLU A 54 -0.670 -5.729 3.699 1.00 0.00 C ATOM 706 C GLU A 54 0.411 -5.145 2.794 1.00 0.00 C ATOM 707 O GLU A 54 1.149 -5.878 2.136 1.00 0.00 O ATOM 708 CB GLU A 54 -0.036 -6.296 4.970 1.00 0.00 C ATOM 709 CG GLU A 54 -1.050 -6.737 6.012 1.00 0.00 C ATOM 710 CD GLU A 54 -0.444 -6.873 7.395 1.00 0.00 C ATOM 711 OE1 GLU A 54 0.515 -7.659 7.548 1.00 0.00 O ATOM 712 OE2 GLU A 54 -0.927 -6.194 8.325 1.00 0.00 O ATOM 0 H GLU A 54 -1.197 -7.717 3.290 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.361 -4.931 3.971 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.592 -7.146 4.704 1.00 0.00 H new ATOM 0 HB3 GLU A 54 0.617 -5.541 5.408 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.867 -6.016 6.047 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -1.481 -7.692 5.713 1.00 0.00 H new ATOM 719 N LYS A 55 0.498 -3.819 2.767 1.00 0.00 N ATOM 720 CA LYS A 55 1.489 -3.134 1.945 1.00 0.00 C ATOM 721 C LYS A 55 2.845 -3.101 2.642 1.00 0.00 C ATOM 722 O LYS A 55 2.945 -2.880 3.849 1.00 0.00 O ATOM 723 CB LYS A 55 1.027 -1.708 1.636 1.00 0.00 C ATOM 724 CG LYS A 55 2.003 -0.926 0.775 1.00 0.00 C ATOM 725 CD LYS A 55 1.634 0.547 0.711 1.00 0.00 C ATOM 726 CE LYS A 55 2.259 1.329 1.856 1.00 0.00 C ATOM 727 NZ LYS A 55 3.746 1.336 1.776 1.00 0.00 N ATOM 0 H LYS A 55 -0.106 -3.197 3.305 1.00 0.00 H new ATOM 0 HA LYS A 55 1.594 -3.686 1.011 1.00 0.00 H new ATOM 0 HB2 LYS A 55 0.062 -1.749 1.131 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.874 -1.174 2.573 1.00 0.00 H new ATOM 0 HG2 LYS A 55 3.010 -1.032 1.177 1.00 0.00 H new ATOM 0 HG3 LYS A 55 2.016 -1.343 -0.232 1.00 0.00 H new ATOM 0 HD2 LYS A 55 1.965 0.965 -0.240 1.00 0.00 H new ATOM 0 HD3 LYS A 55 0.550 0.653 0.746 1.00 0.00 H new ATOM 0 HE2 LYS A 55 1.890 2.354 1.840 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.948 0.893 2.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 4.087 2.318 1.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 4.141 0.870 2.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 4.050 0.825 0.923 1.00 0.00 H new