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 152:sc= 0.351 USER MOD Set 1.2: A 37 CYS SG : rot -34:sc= -3.41! USER MOD Set 1.3: A 41 ASN :FLIP amide:sc= -1.67 F(o=-6.7!,f=-5.2) USER MOD Set 1.4: A 48 CYS SG : rot 27:sc= 1.17 USER MOD Set 1.5: A 51 CYS SG : rot -54:sc= -1.76 USER MOD Set 1.6: A 53 SER OG : rot -101:sc= 0.176 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 102:sc= -1.2 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 ASN : amide:sc= 0.0666 K(o=0.067,f=-4.8!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot -32:sc= 0 USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ -162:sc= -0.0738 (180deg=-0.367) USER MOD ----------------------------------------------------------------- ATOM 393 N SER A 31 2.081 6.015 -6.061 1.00 0.00 N ATOM 394 CA SER A 31 1.450 4.701 -6.024 1.00 0.00 C ATOM 395 C SER A 31 2.443 3.634 -5.573 1.00 0.00 C ATOM 396 O SER A 31 3.650 3.873 -5.527 1.00 0.00 O ATOM 397 CB SER A 31 0.889 4.341 -7.401 1.00 0.00 C ATOM 398 OG SER A 31 1.927 3.982 -8.296 1.00 0.00 O ATOM 0 HA SER A 31 0.632 4.739 -5.305 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.185 3.515 -7.306 1.00 0.00 H new ATOM 0 HB3 SER A 31 0.334 5.188 -7.804 1.00 0.00 H new ATOM 0 HG SER A 31 1.543 3.755 -9.168 1.00 0.00 H new ATOM 404 N TRP A 32 1.926 2.456 -5.241 1.00 0.00 N ATOM 405 CA TRP A 32 2.767 1.352 -4.793 1.00 0.00 C ATOM 406 C TRP A 32 2.288 0.030 -5.382 1.00 0.00 C ATOM 407 O TRP A 32 1.186 -0.429 -5.084 1.00 0.00 O ATOM 408 CB TRP A 32 2.769 1.272 -3.266 1.00 0.00 C ATOM 409 CG TRP A 32 1.400 1.119 -2.677 1.00 0.00 C ATOM 410 CD1 TRP A 32 0.535 2.121 -2.340 1.00 0.00 C ATOM 411 CD2 TRP A 32 0.739 -0.109 -2.353 1.00 0.00 C ATOM 412 NE1 TRP A 32 -0.624 1.590 -1.827 1.00 0.00 N ATOM 413 CE2 TRP A 32 -0.524 0.224 -1.825 1.00 0.00 C ATOM 414 CE3 TRP A 32 1.090 -1.457 -2.459 1.00 0.00 C ATOM 415 CZ2 TRP A 32 -1.433 -0.743 -1.404 1.00 0.00 C ATOM 416 CZ3 TRP A 32 0.186 -2.416 -2.041 1.00 0.00 C ATOM 417 CH2 TRP A 32 -1.063 -2.055 -1.520 1.00 0.00 C ATOM 0 H TRP A 32 0.929 2.241 -5.274 1.00 0.00 H new ATOM 0 HA TRP A 32 3.783 1.538 -5.141 1.00 0.00 H new ATOM 0 HB2 TRP A 32 3.387 0.430 -2.954 1.00 0.00 H new ATOM 0 HB3 TRP A 32 3.231 2.173 -2.863 1.00 0.00 H new ATOM 0 HD1 TRP A 32 0.733 3.176 -2.459 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.428 2.126 -1.501 1.00 0.00 H new ATOM 0 HE3 TRP A 32 2.050 -1.745 -2.860 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -2.396 -0.467 -1.000 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.447 -3.461 -2.118 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -1.748 -2.828 -1.203 1.00 0.00 H new ATOM 428 N GLU A 33 3.123 -0.578 -6.219 1.00 0.00 N ATOM 429 CA GLU A 33 2.783 -1.848 -6.850 1.00 0.00 C ATOM 430 C GLU A 33 2.632 -2.950 -5.806 1.00 0.00 C ATOM 431 O GLU A 33 3.426 -3.048 -4.870 1.00 0.00 O ATOM 432 CB GLU A 33 3.854 -2.239 -7.870 1.00 0.00 C ATOM 433 CG GLU A 33 3.622 -3.600 -8.504 1.00 0.00 C ATOM 434 CD GLU A 33 4.338 -4.716 -7.768 1.00 0.00 C ATOM 435 OE1 GLU A 33 4.513 -4.599 -6.537 1.00 0.00 O ATOM 436 OE2 GLU A 33 4.723 -5.707 -8.424 1.00 0.00 O ATOM 0 H GLU A 33 4.040 -0.212 -6.476 1.00 0.00 H new ATOM 0 HA GLU A 33 1.830 -1.726 -7.364 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.890 -1.483 -8.655 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.828 -2.237 -7.381 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.553 -3.810 -8.523 1.00 0.00 H new ATOM 0 HG3 GLU A 33 3.961 -3.577 -9.540 1.00 0.00 H new ATOM 443 N CYS A 34 1.607 -3.780 -5.973 1.00 0.00 N ATOM 444 CA CYS A 34 1.350 -4.875 -5.047 1.00 0.00 C ATOM 445 C CYS A 34 2.215 -6.086 -5.383 1.00 0.00 C ATOM 446 O CYS A 34 2.731 -6.205 -6.495 1.00 0.00 O ATOM 447 CB CYS A 34 -0.129 -5.265 -5.084 1.00 0.00 C ATOM 448 SG CYS A 34 -0.573 -6.607 -3.934 1.00 0.00 S ATOM 0 H CYS A 34 0.941 -3.714 -6.742 1.00 0.00 H new ATOM 0 HA CYS A 34 1.605 -4.536 -4.043 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.731 -4.387 -4.851 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.388 -5.569 -6.098 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.817 -6.479 -3.578 1.00 0.00 H new ATOM 453 N SER A 35 2.370 -6.984 -4.414 1.00 0.00 N ATOM 454 CA SER A 35 3.175 -8.184 -4.606 1.00 0.00 C ATOM 455 C SER A 35 2.287 -9.406 -4.820 1.00 0.00 C ATOM 456 O SER A 35 2.656 -10.339 -5.532 1.00 0.00 O ATOM 457 CB SER A 35 4.088 -8.409 -3.399 1.00 0.00 C ATOM 458 OG SER A 35 4.826 -9.611 -3.534 1.00 0.00 O ATOM 0 H SER A 35 1.948 -6.902 -3.489 1.00 0.00 H new ATOM 0 HA SER A 35 3.788 -8.042 -5.496 1.00 0.00 H new ATOM 0 HB2 SER A 35 4.773 -7.568 -3.296 1.00 0.00 H new ATOM 0 HB3 SER A 35 3.490 -8.446 -2.489 1.00 0.00 H new ATOM 0 HG SER A 35 5.403 -9.731 -2.751 1.00 0.00 H new ATOM 464 N VAL A 36 1.112 -9.392 -4.198 1.00 0.00 N ATOM 465 CA VAL A 36 0.169 -10.497 -4.321 1.00 0.00 C ATOM 466 C VAL A 36 -0.491 -10.507 -5.695 1.00 0.00 C ATOM 467 O VAL A 36 -0.354 -11.467 -6.455 1.00 0.00 O ATOM 468 CB VAL A 36 -0.925 -10.424 -3.239 1.00 0.00 C ATOM 469 CG1 VAL A 36 -2.114 -11.292 -3.622 1.00 0.00 C ATOM 470 CG2 VAL A 36 -0.365 -10.838 -1.886 1.00 0.00 C ATOM 0 H VAL A 36 0.791 -8.628 -3.604 1.00 0.00 H new ATOM 0 HA VAL A 36 0.740 -11.416 -4.189 1.00 0.00 H new ATOM 0 HB VAL A 36 -1.269 -9.392 -3.164 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -2.876 -11.228 -2.846 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -2.529 -10.944 -4.568 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -1.790 -12.327 -3.727 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -1.152 -10.780 -1.134 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.008 -11.861 -1.944 1.00 0.00 H new ATOM 0 HG23 VAL A 36 0.451 -10.170 -1.610 1.00 0.00 H new ATOM 480 N CYS A 37 -1.206 -9.433 -6.010 1.00 0.00 N ATOM 481 CA CYS A 37 -1.888 -9.316 -7.293 1.00 0.00 C ATOM 482 C CYS A 37 -1.167 -8.326 -8.204 1.00 0.00 C ATOM 483 O CYS A 37 -1.278 -8.400 -9.428 1.00 0.00 O ATOM 484 CB CYS A 37 -3.338 -8.873 -7.086 1.00 0.00 C ATOM 485 SG CYS A 37 -3.510 -7.216 -6.348 1.00 0.00 S ATOM 0 H CYS A 37 -1.328 -8.630 -5.393 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.880 -10.296 -7.771 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.852 -8.886 -8.047 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.841 -9.598 -6.446 1.00 0.00 H new ATOM 0 HG CYS A 37 -2.535 -7.009 -5.513 1.00 0.00 H new ATOM 490 N CYS A 38 -0.430 -7.403 -7.598 1.00 0.00 N ATOM 491 CA CYS A 38 0.309 -6.398 -8.354 1.00 0.00 C ATOM 492 C CYS A 38 -0.644 -5.439 -9.060 1.00 0.00 C ATOM 493 O CYS A 38 -0.489 -5.155 -10.248 1.00 0.00 O ATOM 494 CB CYS A 38 1.226 -7.070 -9.376 1.00 0.00 C ATOM 495 SG CYS A 38 2.377 -5.940 -10.192 1.00 0.00 S ATOM 0 H CYS A 38 -0.328 -7.329 -6.586 1.00 0.00 H new ATOM 0 HA CYS A 38 0.917 -5.826 -7.653 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.796 -7.854 -8.877 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.612 -7.556 -10.134 1.00 0.00 H new ATOM 0 HG CYS A 38 3.558 -6.066 -9.663 1.00 0.00 H new ATOM 501 N VAL A 39 -1.632 -4.944 -8.322 1.00 0.00 N ATOM 502 CA VAL A 39 -2.612 -4.018 -8.877 1.00 0.00 C ATOM 503 C VAL A 39 -2.416 -2.612 -8.320 1.00 0.00 C ATOM 504 O VAL A 39 -2.065 -2.439 -7.153 1.00 0.00 O ATOM 505 CB VAL A 39 -4.051 -4.479 -8.582 1.00 0.00 C ATOM 506 CG1 VAL A 39 -5.055 -3.461 -9.099 1.00 0.00 C ATOM 507 CG2 VAL A 39 -4.307 -5.849 -9.192 1.00 0.00 C ATOM 0 H VAL A 39 -1.775 -5.169 -7.337 1.00 0.00 H new ATOM 0 HA VAL A 39 -2.458 -4.004 -9.956 1.00 0.00 H new ATOM 0 HB VAL A 39 -4.174 -4.558 -7.502 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.066 -3.804 -8.881 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.885 -2.502 -8.611 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.935 -3.346 -10.176 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -5.329 -6.159 -8.974 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -4.166 -5.799 -10.272 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.610 -6.572 -8.768 1.00 0.00 H new ATOM 517 N SER A 40 -2.646 -1.610 -9.163 1.00 0.00 N ATOM 518 CA SER A 40 -2.492 -0.218 -8.756 1.00 0.00 C ATOM 519 C SER A 40 -3.275 0.064 -7.477 1.00 0.00 C ATOM 520 O SER A 40 -4.407 -0.390 -7.317 1.00 0.00 O ATOM 521 CB SER A 40 -2.962 0.716 -9.872 1.00 0.00 C ATOM 522 OG SER A 40 -2.179 0.549 -11.041 1.00 0.00 O ATOM 0 H SER A 40 -2.940 -1.736 -10.132 1.00 0.00 H new ATOM 0 HA SER A 40 -1.435 -0.037 -8.561 1.00 0.00 H new ATOM 0 HB2 SER A 40 -4.009 0.517 -10.100 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.901 1.751 -9.534 1.00 0.00 H new ATOM 0 HG SER A 40 -2.501 1.156 -11.740 1.00 0.00 H new ATOM 528 N ASN A 41 -2.662 0.817 -6.570 1.00 0.00 N ATOM 529 CA ASN A 41 -3.301 1.160 -5.304 1.00 0.00 C ATOM 530 C ASN A 41 -3.112 2.639 -4.983 1.00 0.00 C ATOM 531 O ASN A 41 -2.375 3.345 -5.670 1.00 0.00 O ATOM 532 CB ASN A 41 -2.729 0.304 -4.172 1.00 0.00 C ATOM 533 CG ASN A 41 -2.325 -1.080 -4.642 1.00 0.00 C ATOM 534 OD1 ASN A 41 -3.299 -1.856 -5.104 1.00 0.00 O flip ATOM 535 ND2 ASN A 41 -1.151 -1.447 -4.589 1.00 0.00 N flip ATOM 0 H ASN A 41 -1.724 1.201 -6.687 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.368 0.960 -5.398 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -1.862 0.806 -3.743 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.471 0.213 -3.378 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -0.436 -0.817 -4.226 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -0.894 -2.381 -4.908 1.00 0.00 H new ATOM 542 N ASN A 42 -3.784 3.102 -3.934 1.00 0.00 N ATOM 543 CA ASN A 42 -3.690 4.498 -3.521 1.00 0.00 C ATOM 544 C ASN A 42 -2.712 4.658 -2.362 1.00 0.00 C ATOM 545 O ASN A 42 -2.906 4.086 -1.289 1.00 0.00 O ATOM 546 CB ASN A 42 -5.068 5.025 -3.117 1.00 0.00 C ATOM 547 CG ASN A 42 -6.178 4.475 -3.992 1.00 0.00 C ATOM 548 OD1 ASN A 42 -6.163 4.644 -5.211 1.00 0.00 O ATOM 549 ND2 ASN A 42 -7.147 3.813 -3.371 1.00 0.00 N ATOM 0 H ASN A 42 -4.399 2.531 -3.354 1.00 0.00 H new ATOM 0 HA ASN A 42 -3.320 5.077 -4.367 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -5.264 4.761 -2.078 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -5.069 6.113 -3.175 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -7.921 3.420 -3.907 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -7.118 3.698 -2.358 1.00 0.00 H new ATOM 556 N ALA A 43 -1.660 5.439 -2.585 1.00 0.00 N ATOM 557 CA ALA A 43 -0.653 5.677 -1.559 1.00 0.00 C ATOM 558 C ALA A 43 -1.294 5.812 -0.182 1.00 0.00 C ATOM 559 O ALA A 43 -0.723 5.386 0.822 1.00 0.00 O ATOM 560 CB ALA A 43 0.156 6.922 -1.891 1.00 0.00 C ATOM 0 H ALA A 43 -1.483 5.918 -3.468 1.00 0.00 H new ATOM 0 HA ALA A 43 0.017 4.818 -1.537 1.00 0.00 H new ATOM 0 HB1 ALA A 43 0.904 7.087 -1.116 1.00 0.00 H new ATOM 0 HB2 ALA A 43 0.653 6.788 -2.852 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.509 7.784 -1.943 1.00 0.00 H new ATOM 566 N GLU A 44 -2.481 6.408 -0.142 1.00 0.00 N ATOM 567 CA GLU A 44 -3.198 6.600 1.113 1.00 0.00 C ATOM 568 C GLU A 44 -3.554 5.258 1.747 1.00 0.00 C ATOM 569 O GLU A 44 -3.324 5.041 2.936 1.00 0.00 O ATOM 570 CB GLU A 44 -4.468 7.421 0.881 1.00 0.00 C ATOM 571 CG GLU A 44 -4.201 8.819 0.349 1.00 0.00 C ATOM 572 CD GLU A 44 -3.721 8.814 -1.089 1.00 0.00 C ATOM 573 OE1 GLU A 44 -4.401 8.204 -1.940 1.00 0.00 O ATOM 574 OE2 GLU A 44 -2.665 9.422 -1.364 1.00 0.00 O ATOM 0 H GLU A 44 -2.967 6.766 -0.964 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.544 7.143 1.796 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -5.110 6.890 0.178 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -5.018 7.497 1.819 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -5.113 9.412 0.422 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -3.454 9.306 0.976 1.00 0.00 H new ATOM 581 N ASP A 45 -4.118 4.363 0.943 1.00 0.00 N ATOM 582 CA ASP A 45 -4.507 3.042 1.424 1.00 0.00 C ATOM 583 C ASP A 45 -3.293 2.268 1.927 1.00 0.00 C ATOM 584 O ASP A 45 -2.349 2.020 1.179 1.00 0.00 O ATOM 585 CB ASP A 45 -5.204 2.256 0.312 1.00 0.00 C ATOM 586 CG ASP A 45 -6.695 2.525 0.259 1.00 0.00 C ATOM 587 OD1 ASP A 45 -7.084 3.711 0.265 1.00 0.00 O ATOM 588 OD2 ASP A 45 -7.473 1.549 0.214 1.00 0.00 O ATOM 0 H ASP A 45 -4.316 4.528 -0.044 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.201 3.174 2.254 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -4.757 2.516 -0.647 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -5.035 1.190 0.464 1.00 0.00 H new ATOM 593 N ASN A 46 -3.325 1.890 3.201 1.00 0.00 N ATOM 594 CA ASN A 46 -2.226 1.145 3.806 1.00 0.00 C ATOM 595 C ASN A 46 -2.330 -0.341 3.475 1.00 0.00 C ATOM 596 O ASN A 46 -1.679 -1.175 4.105 1.00 0.00 O ATOM 597 CB ASN A 46 -2.222 1.343 5.323 1.00 0.00 C ATOM 598 CG ASN A 46 -3.483 0.813 5.978 1.00 0.00 C ATOM 599 OD1 ASN A 46 -4.538 0.734 5.348 1.00 0.00 O ATOM 600 ND2 ASN A 46 -3.379 0.447 7.250 1.00 0.00 N ATOM 0 H ASN A 46 -4.100 2.087 3.834 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.291 1.526 3.395 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -1.355 0.840 5.750 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -2.117 2.404 5.548 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -4.194 0.083 7.744 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -2.484 0.530 7.733 1.00 0.00 H new ATOM 607 N LYS A 47 -3.151 -0.665 2.482 1.00 0.00 N ATOM 608 CA LYS A 47 -3.339 -2.049 2.066 1.00 0.00 C ATOM 609 C LYS A 47 -3.895 -2.119 0.647 1.00 0.00 C ATOM 610 O LYS A 47 -4.233 -1.096 0.050 1.00 0.00 O ATOM 611 CB LYS A 47 -4.283 -2.770 3.031 1.00 0.00 C ATOM 612 CG LYS A 47 -3.572 -3.420 4.205 1.00 0.00 C ATOM 613 CD LYS A 47 -4.438 -4.481 4.864 1.00 0.00 C ATOM 614 CE LYS A 47 -3.907 -4.860 6.238 1.00 0.00 C ATOM 615 NZ LYS A 47 -4.504 -6.131 6.732 1.00 0.00 N ATOM 0 H LYS A 47 -3.697 0.013 1.950 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.367 -2.542 2.082 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -5.015 -2.057 3.410 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -4.835 -3.534 2.483 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.640 -3.871 3.863 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.307 -2.658 4.938 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.460 -4.112 4.957 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.475 -5.367 4.230 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -2.823 -4.962 6.193 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -4.123 -4.059 6.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -4.117 -6.355 7.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -5.537 -6.026 6.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.277 -6.901 6.071 1.00 0.00 H new ATOM 629 N CYS A 48 -3.990 -3.332 0.113 1.00 0.00 N ATOM 630 CA CYS A 48 -4.506 -3.536 -1.236 1.00 0.00 C ATOM 631 C CYS A 48 -6.030 -3.612 -1.229 1.00 0.00 C ATOM 632 O CYS A 48 -6.651 -3.749 -0.175 1.00 0.00 O ATOM 633 CB CYS A 48 -3.923 -4.816 -1.839 1.00 0.00 C ATOM 634 SG CYS A 48 -3.748 -4.771 -3.651 1.00 0.00 S ATOM 0 H CYS A 48 -3.716 -4.189 0.594 1.00 0.00 H new ATOM 0 HA CYS A 48 -4.205 -2.685 -1.847 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.945 -5.002 -1.395 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.561 -5.657 -1.567 1.00 0.00 H new ATOM 0 HG CYS A 48 -3.603 -3.540 -4.043 1.00 0.00 H new ATOM 639 N VAL A 49 -6.627 -3.523 -2.413 1.00 0.00 N ATOM 640 CA VAL A 49 -8.077 -3.583 -2.545 1.00 0.00 C ATOM 641 C VAL A 49 -8.506 -4.799 -3.359 1.00 0.00 C ATOM 642 O VAL A 49 -9.603 -5.325 -3.177 1.00 0.00 O ATOM 643 CB VAL A 49 -8.633 -2.311 -3.212 1.00 0.00 C ATOM 644 CG1 VAL A 49 -8.292 -1.081 -2.384 1.00 0.00 C ATOM 645 CG2 VAL A 49 -8.098 -2.175 -4.629 1.00 0.00 C ATOM 0 H VAL A 49 -6.128 -3.409 -3.295 1.00 0.00 H new ATOM 0 HA VAL A 49 -8.483 -3.663 -1.537 1.00 0.00 H new ATOM 0 HB VAL A 49 -9.719 -2.394 -3.265 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -8.693 -0.192 -2.871 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -8.729 -1.179 -1.390 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -7.209 -0.990 -2.297 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -8.501 -1.271 -5.085 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -7.010 -2.114 -4.603 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -8.399 -3.043 -5.216 1.00 0.00 H new ATOM 655 N SER A 50 -7.631 -5.241 -4.257 1.00 0.00 N ATOM 656 CA SER A 50 -7.920 -6.393 -5.103 1.00 0.00 C ATOM 657 C SER A 50 -7.705 -7.696 -4.337 1.00 0.00 C ATOM 658 O SER A 50 -8.489 -8.637 -4.458 1.00 0.00 O ATOM 659 CB SER A 50 -7.036 -6.371 -6.351 1.00 0.00 C ATOM 660 OG SER A 50 -7.586 -7.175 -7.380 1.00 0.00 O ATOM 0 H SER A 50 -6.716 -4.819 -4.417 1.00 0.00 H new ATOM 0 HA SER A 50 -8.965 -6.337 -5.406 1.00 0.00 H new ATOM 0 HB2 SER A 50 -6.927 -5.346 -6.705 1.00 0.00 H new ATOM 0 HB3 SER A 50 -6.038 -6.729 -6.100 1.00 0.00 H new ATOM 0 HG SER A 50 -8.072 -7.928 -6.983 1.00 0.00 H new ATOM 666 N CYS A 51 -6.636 -7.742 -3.549 1.00 0.00 N ATOM 667 CA CYS A 51 -6.315 -8.927 -2.764 1.00 0.00 C ATOM 668 C CYS A 51 -6.389 -8.626 -1.270 1.00 0.00 C ATOM 669 O CYS A 51 -6.492 -9.536 -0.447 1.00 0.00 O ATOM 670 CB CYS A 51 -4.919 -9.440 -3.123 1.00 0.00 C ATOM 671 SG CYS A 51 -3.569 -8.310 -2.656 1.00 0.00 S ATOM 0 H CYS A 51 -5.977 -6.971 -3.437 1.00 0.00 H new ATOM 0 HA CYS A 51 -7.049 -9.697 -2.999 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -4.760 -10.401 -2.634 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.874 -9.618 -4.197 1.00 0.00 H new ATOM 0 HG CYS A 51 -3.796 -7.132 -3.157 1.00 0.00 H new ATOM 676 N MET A 52 -6.337 -7.343 -0.927 1.00 0.00 N ATOM 677 CA MET A 52 -6.401 -6.922 0.468 1.00 0.00 C ATOM 678 C MET A 52 -5.187 -7.424 1.243 1.00 0.00 C ATOM 679 O MET A 52 -5.320 -7.967 2.340 1.00 0.00 O ATOM 680 CB MET A 52 -7.685 -7.436 1.120 1.00 0.00 C ATOM 681 CG MET A 52 -8.952 -6.947 0.437 1.00 0.00 C ATOM 682 SD MET A 52 -9.542 -5.380 1.106 1.00 0.00 S ATOM 683 CE MET A 52 -11.007 -5.918 1.985 1.00 0.00 C ATOM 0 H MET A 52 -6.251 -6.577 -1.595 1.00 0.00 H new ATOM 0 HA MET A 52 -6.401 -5.832 0.493 1.00 0.00 H new ATOM 0 HB2 MET A 52 -7.675 -8.526 1.112 1.00 0.00 H new ATOM 0 HB3 MET A 52 -7.702 -7.125 2.165 1.00 0.00 H new ATOM 0 HG2 MET A 52 -8.764 -6.834 -0.631 1.00 0.00 H new ATOM 0 HG3 MET A 52 -9.732 -7.700 0.545 1.00 0.00 H new ATOM 0 HE1 MET A 52 -11.485 -5.059 2.455 1.00 0.00 H new ATOM 0 HE2 MET A 52 -11.702 -6.382 1.285 1.00 0.00 H new ATOM 0 HE3 MET A 52 -10.727 -6.641 2.751 1.00 0.00 H new ATOM 693 N SER A 53 -4.004 -7.240 0.665 1.00 0.00 N ATOM 694 CA SER A 53 -2.766 -7.679 1.301 1.00 0.00 C ATOM 695 C SER A 53 -2.093 -6.523 2.034 1.00 0.00 C ATOM 696 O SER A 53 -2.427 -5.359 1.818 1.00 0.00 O ATOM 697 CB SER A 53 -1.811 -8.261 0.257 1.00 0.00 C ATOM 698 OG SER A 53 -1.199 -7.234 -0.503 1.00 0.00 O ATOM 0 H SER A 53 -3.876 -6.790 -0.242 1.00 0.00 H new ATOM 0 HA SER A 53 -3.014 -8.452 2.028 1.00 0.00 H new ATOM 0 HB2 SER A 53 -1.045 -8.857 0.753 1.00 0.00 H new ATOM 0 HB3 SER A 53 -2.357 -8.932 -0.406 1.00 0.00 H new ATOM 0 HG SER A 53 -1.650 -7.156 -1.370 1.00 0.00 H new ATOM 704 N GLU A 54 -1.143 -6.855 2.903 1.00 0.00 N ATOM 705 CA GLU A 54 -0.424 -5.845 3.670 1.00 0.00 C ATOM 706 C GLU A 54 0.515 -5.046 2.770 1.00 0.00 C ATOM 707 O GLU A 54 1.198 -5.606 1.913 1.00 0.00 O ATOM 708 CB GLU A 54 0.372 -6.502 4.800 1.00 0.00 C ATOM 709 CG GLU A 54 -0.501 -7.155 5.859 1.00 0.00 C ATOM 710 CD GLU A 54 0.296 -8.009 6.826 1.00 0.00 C ATOM 711 OE1 GLU A 54 1.285 -8.634 6.388 1.00 0.00 O ATOM 712 OE2 GLU A 54 -0.069 -8.053 8.019 1.00 0.00 O ATOM 0 H GLU A 54 -0.854 -7.815 3.093 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.156 -5.162 4.100 1.00 0.00 H new ATOM 0 HB2 GLU A 54 1.037 -7.254 4.375 1.00 0.00 H new ATOM 0 HB3 GLU A 54 1.003 -5.750 5.274 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.031 -6.382 6.415 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -1.256 -7.772 5.372 1.00 0.00 H new ATOM 719 N LYS A 55 0.543 -3.733 2.972 1.00 0.00 N ATOM 720 CA LYS A 55 1.397 -2.855 2.182 1.00 0.00 C ATOM 721 C LYS A 55 2.800 -2.780 2.776 1.00 0.00 C ATOM 722 O LYS A 55 2.981 -2.632 3.984 1.00 0.00 O ATOM 723 CB LYS A 55 0.789 -1.452 2.105 1.00 0.00 C ATOM 724 CG LYS A 55 1.676 -0.443 1.397 1.00 0.00 C ATOM 725 CD LYS A 55 1.056 0.944 1.401 1.00 0.00 C ATOM 726 CE LYS A 55 2.035 1.994 0.898 1.00 0.00 C ATOM 727 NZ LYS A 55 3.210 2.135 1.801 1.00 0.00 N ATOM 0 H LYS A 55 -0.017 -3.253 3.677 1.00 0.00 H new ATOM 0 HA LYS A 55 1.469 -3.269 1.176 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -0.168 -1.508 1.587 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.585 -1.098 3.115 1.00 0.00 H new ATOM 0 HG2 LYS A 55 2.650 -0.408 1.885 1.00 0.00 H new ATOM 0 HG3 LYS A 55 1.845 -0.764 0.369 1.00 0.00 H new ATOM 0 HD2 LYS A 55 0.164 0.947 0.774 1.00 0.00 H new ATOM 0 HD3 LYS A 55 0.736 1.198 2.412 1.00 0.00 H new ATOM 0 HE2 LYS A 55 2.376 1.724 -0.101 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.526 2.954 0.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 3.688 3.039 1.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 2.892 2.114 2.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 3.872 1.351 1.634 1.00 0.00 H new