USER MOD reduce.3.24.130724 H: found=0, std=0, add=166, rem=0, adj=11 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 46 ASN : amide:sc= -0.0768 K(o=-0.077,f=-1.2!) USER MOD Set 1.2: A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 34 CYS SG : rot 79:sc= -0.0165 USER MOD Set 2.2: A 37 CYS SG : rot -62:sc= -1.58 USER MOD Set 2.3: A 41 ASN : amide:sc= -1.04 K(o=-1.6,f=-2.4) USER MOD Set 2.4: A 48 CYS SG : rot 137:sc= 0.781 USER MOD Set 2.5: A 51 CYS SG : rot -55:sc= -0.933 USER MOD Set 2.6: A 53 SER OG : rot -98:sc= 1.2 USER MOD Single : A 31 SER OG : rot -58:sc= 0.246 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -0.0985 K(o=-0.099,f=-2!) USER MOD Single : A 50 SER OG : rot -160:sc= 0 USER MOD Single : A 52 MET CE :methyl -179:sc= 0 (180deg=-0.000289) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 393 N SER A 31 1.546 6.165 -6.092 1.00 0.00 N ATOM 394 CA SER A 31 0.961 4.833 -6.201 1.00 0.00 C ATOM 395 C SER A 31 2.006 3.757 -5.923 1.00 0.00 C ATOM 396 O SER A 31 3.183 3.921 -6.245 1.00 0.00 O ATOM 397 CB SER A 31 0.360 4.630 -7.593 1.00 0.00 C ATOM 398 OG SER A 31 -0.997 5.035 -7.627 1.00 0.00 O ATOM 0 HA SER A 31 0.170 4.747 -5.456 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.931 5.200 -8.326 1.00 0.00 H new ATOM 0 HB3 SER A 31 0.437 3.580 -7.876 1.00 0.00 H new ATOM 0 HG SER A 31 -1.508 4.524 -6.965 1.00 0.00 H new ATOM 404 N TRP A 32 1.566 2.656 -5.325 1.00 0.00 N ATOM 405 CA TRP A 32 2.462 1.551 -5.003 1.00 0.00 C ATOM 406 C TRP A 32 1.926 0.236 -5.557 1.00 0.00 C ATOM 407 O TRP A 32 0.820 -0.184 -5.221 1.00 0.00 O ATOM 408 CB TRP A 32 2.648 1.443 -3.488 1.00 0.00 C ATOM 409 CG TRP A 32 1.361 1.257 -2.744 1.00 0.00 C ATOM 410 CD1 TRP A 32 0.452 2.225 -2.423 1.00 0.00 C ATOM 411 CD2 TRP A 32 0.840 0.028 -2.226 1.00 0.00 C ATOM 412 NE1 TRP A 32 -0.602 1.672 -1.737 1.00 0.00 N ATOM 413 CE2 TRP A 32 -0.388 0.325 -1.604 1.00 0.00 C ATOM 414 CE3 TRP A 32 1.290 -1.295 -2.229 1.00 0.00 C ATOM 415 CZ2 TRP A 32 -1.168 -0.652 -0.991 1.00 0.00 C ATOM 416 CZ3 TRP A 32 0.516 -2.264 -1.620 1.00 0.00 C ATOM 417 CH2 TRP A 32 -0.702 -1.939 -1.008 1.00 0.00 C ATOM 0 H TRP A 32 0.595 2.504 -5.053 1.00 0.00 H new ATOM 0 HA TRP A 32 3.428 1.752 -5.467 1.00 0.00 H new ATOM 0 HB2 TRP A 32 3.310 0.605 -3.269 1.00 0.00 H new ATOM 0 HB3 TRP A 32 3.143 2.344 -3.125 1.00 0.00 H new ATOM 0 HD1 TRP A 32 0.548 3.272 -2.672 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.412 2.181 -1.384 1.00 0.00 H new ATOM 0 HE3 TRP A 32 2.227 -1.556 -2.699 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -2.107 -0.403 -0.519 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.855 -3.289 -1.616 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -1.284 -2.719 -0.541 1.00 0.00 H new ATOM 428 N GLU A 33 2.718 -0.410 -6.408 1.00 0.00 N ATOM 429 CA GLU A 33 2.321 -1.677 -7.008 1.00 0.00 C ATOM 430 C GLU A 33 2.346 -2.800 -5.975 1.00 0.00 C ATOM 431 O GLU A 33 3.138 -2.775 -5.033 1.00 0.00 O ATOM 432 CB GLU A 33 3.244 -2.025 -8.178 1.00 0.00 C ATOM 433 CG GLU A 33 2.884 -3.328 -8.872 1.00 0.00 C ATOM 434 CD GLU A 33 3.569 -3.482 -10.216 1.00 0.00 C ATOM 435 OE1 GLU A 33 4.816 -3.535 -10.244 1.00 0.00 O ATOM 436 OE2 GLU A 33 2.857 -3.549 -11.240 1.00 0.00 O ATOM 0 H GLU A 33 3.638 -0.076 -6.697 1.00 0.00 H new ATOM 0 HA GLU A 33 1.302 -1.570 -7.379 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.214 -1.215 -8.907 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.270 -2.088 -7.814 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.159 -4.165 -8.230 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.804 -3.375 -9.011 1.00 0.00 H new ATOM 443 N CYS A 34 1.474 -3.786 -6.160 1.00 0.00 N ATOM 444 CA CYS A 34 1.393 -4.918 -5.245 1.00 0.00 C ATOM 445 C CYS A 34 2.360 -6.023 -5.661 1.00 0.00 C ATOM 446 O CYS A 34 2.982 -5.951 -6.721 1.00 0.00 O ATOM 447 CB CYS A 34 -0.035 -5.465 -5.201 1.00 0.00 C ATOM 448 SG CYS A 34 -0.496 -6.212 -3.605 1.00 0.00 S ATOM 0 H CYS A 34 0.813 -3.824 -6.936 1.00 0.00 H new ATOM 0 HA CYS A 34 1.672 -4.570 -4.250 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.730 -4.656 -5.425 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.151 -6.212 -5.987 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.794 -5.273 -2.756 1.00 0.00 H new ATOM 453 N SER A 35 2.480 -7.044 -4.819 1.00 0.00 N ATOM 454 CA SER A 35 3.373 -8.163 -5.097 1.00 0.00 C ATOM 455 C SER A 35 2.590 -9.467 -5.217 1.00 0.00 C ATOM 456 O SER A 35 2.936 -10.342 -6.011 1.00 0.00 O ATOM 457 CB SER A 35 4.427 -8.288 -3.995 1.00 0.00 C ATOM 458 OG SER A 35 5.316 -9.360 -4.258 1.00 0.00 O ATOM 0 H SER A 35 1.970 -7.120 -3.939 1.00 0.00 H new ATOM 0 HA SER A 35 3.871 -7.970 -6.047 1.00 0.00 H new ATOM 0 HB2 SER A 35 4.988 -7.357 -3.917 1.00 0.00 H new ATOM 0 HB3 SER A 35 3.936 -8.446 -3.035 1.00 0.00 H new ATOM 0 HG SER A 35 5.981 -9.418 -3.540 1.00 0.00 H new ATOM 464 N VAL A 36 1.532 -9.589 -4.423 1.00 0.00 N ATOM 465 CA VAL A 36 0.697 -10.784 -4.439 1.00 0.00 C ATOM 466 C VAL A 36 -0.236 -10.786 -5.645 1.00 0.00 C ATOM 467 O VAL A 36 -0.475 -11.828 -6.257 1.00 0.00 O ATOM 468 CB VAL A 36 -0.143 -10.901 -3.154 1.00 0.00 C ATOM 469 CG1 VAL A 36 0.743 -11.245 -1.966 1.00 0.00 C ATOM 470 CG2 VAL A 36 -0.910 -9.612 -2.901 1.00 0.00 C ATOM 0 H VAL A 36 1.232 -8.874 -3.760 1.00 0.00 H new ATOM 0 HA VAL A 36 1.370 -11.639 -4.502 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.864 -11.708 -3.284 1.00 0.00 H new ATOM 0 HG11 VAL A 36 0.132 -11.323 -1.067 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.244 -12.196 -2.149 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.489 -10.462 -1.830 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -1.499 -9.712 -1.989 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -0.207 -8.786 -2.791 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.575 -9.413 -3.742 1.00 0.00 H new ATOM 480 N CYS A 37 -0.761 -9.613 -5.982 1.00 0.00 N ATOM 481 CA CYS A 37 -1.669 -9.478 -7.114 1.00 0.00 C ATOM 482 C CYS A 37 -1.075 -8.562 -8.181 1.00 0.00 C ATOM 483 O CYS A 37 -1.524 -8.554 -9.328 1.00 0.00 O ATOM 484 CB CYS A 37 -3.020 -8.929 -6.650 1.00 0.00 C ATOM 485 SG CYS A 37 -2.982 -7.174 -6.163 1.00 0.00 S ATOM 0 H CYS A 37 -0.573 -8.741 -5.487 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.817 -10.467 -7.549 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.747 -9.057 -7.452 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.370 -9.522 -5.805 1.00 0.00 H new ATOM 0 HG CYS A 37 -2.187 -7.023 -5.146 1.00 0.00 H new ATOM 490 N CYS A 38 -0.065 -7.791 -7.794 1.00 0.00 N ATOM 491 CA CYS A 38 0.591 -6.870 -8.716 1.00 0.00 C ATOM 492 C CYS A 38 -0.404 -5.854 -9.268 1.00 0.00 C ATOM 493 O CYS A 38 -0.454 -5.610 -10.474 1.00 0.00 O ATOM 494 CB CYS A 38 1.240 -7.642 -9.866 1.00 0.00 C ATOM 495 SG CYS A 38 2.754 -8.517 -9.406 1.00 0.00 S ATOM 0 H CYS A 38 0.318 -7.785 -6.848 1.00 0.00 H new ATOM 0 HA CYS A 38 1.364 -6.334 -8.166 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.521 -8.362 -10.257 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.466 -6.947 -10.674 1.00 0.00 H new ATOM 0 HG CYS A 38 3.227 -9.141 -10.444 1.00 0.00 H new ATOM 501 N VAL A 39 -1.194 -5.264 -8.377 1.00 0.00 N ATOM 502 CA VAL A 39 -2.188 -4.274 -8.774 1.00 0.00 C ATOM 503 C VAL A 39 -1.884 -2.912 -8.159 1.00 0.00 C ATOM 504 O VAL A 39 -1.447 -2.822 -7.012 1.00 0.00 O ATOM 505 CB VAL A 39 -3.608 -4.706 -8.361 1.00 0.00 C ATOM 506 CG1 VAL A 39 -4.603 -3.583 -8.612 1.00 0.00 C ATOM 507 CG2 VAL A 39 -4.017 -5.968 -9.105 1.00 0.00 C ATOM 0 H VAL A 39 -1.165 -5.454 -7.375 1.00 0.00 H new ATOM 0 HA VAL A 39 -2.141 -4.198 -9.860 1.00 0.00 H new ATOM 0 HB VAL A 39 -3.607 -4.925 -7.293 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.600 -3.907 -8.314 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.317 -2.707 -8.030 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.606 -3.329 -9.672 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -5.023 -6.260 -8.802 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -4.002 -5.778 -10.178 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.320 -6.772 -8.869 1.00 0.00 H new ATOM 517 N SER A 40 -2.120 -1.855 -8.929 1.00 0.00 N ATOM 518 CA SER A 40 -1.868 -0.497 -8.461 1.00 0.00 C ATOM 519 C SER A 40 -2.855 -0.109 -7.364 1.00 0.00 C ATOM 520 O SER A 40 -4.003 -0.552 -7.361 1.00 0.00 O ATOM 521 CB SER A 40 -1.967 0.492 -9.624 1.00 0.00 C ATOM 522 OG SER A 40 -1.654 1.808 -9.202 1.00 0.00 O ATOM 0 H SER A 40 -2.485 -1.913 -9.880 1.00 0.00 H new ATOM 0 HA SER A 40 -0.860 -0.462 -8.048 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.287 0.191 -10.421 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.974 0.470 -10.040 1.00 0.00 H new ATOM 0 HG SER A 40 -1.723 2.421 -9.964 1.00 0.00 H new ATOM 528 N ASN A 41 -2.398 0.722 -6.432 1.00 0.00 N ATOM 529 CA ASN A 41 -3.239 1.170 -5.328 1.00 0.00 C ATOM 530 C ASN A 41 -2.864 2.585 -4.899 1.00 0.00 C ATOM 531 O ASN A 41 -1.885 3.152 -5.381 1.00 0.00 O ATOM 532 CB ASN A 41 -3.109 0.214 -4.141 1.00 0.00 C ATOM 533 CG ASN A 41 -3.313 -1.235 -4.540 1.00 0.00 C ATOM 534 OD1 ASN A 41 -4.378 -1.612 -5.029 1.00 0.00 O ATOM 535 ND2 ASN A 41 -2.289 -2.055 -4.332 1.00 0.00 N ATOM 0 H ASN A 41 -1.450 1.098 -6.420 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.274 1.175 -5.670 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.122 0.329 -3.692 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.840 0.484 -3.379 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -2.367 -3.041 -4.580 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -1.425 -1.698 -3.924 1.00 0.00 H new ATOM 542 N ASN A 42 -3.652 3.149 -3.989 1.00 0.00 N ATOM 543 CA ASN A 42 -3.403 4.498 -3.494 1.00 0.00 C ATOM 544 C ASN A 42 -2.463 4.473 -2.293 1.00 0.00 C ATOM 545 O ASN A 42 -2.622 3.657 -1.385 1.00 0.00 O ATOM 546 CB ASN A 42 -4.721 5.174 -3.111 1.00 0.00 C ATOM 547 CG ASN A 42 -5.814 4.933 -4.134 1.00 0.00 C ATOM 548 OD1 ASN A 42 -6.324 3.820 -4.263 1.00 0.00 O ATOM 549 ND2 ASN A 42 -6.178 5.977 -4.868 1.00 0.00 N ATOM 0 H ASN A 42 -4.468 2.693 -3.580 1.00 0.00 H new ATOM 0 HA ASN A 42 -2.928 5.069 -4.292 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -5.048 4.802 -2.140 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -4.558 6.246 -3.003 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -6.908 5.875 -5.573 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -5.728 6.881 -4.727 1.00 0.00 H new ATOM 556 N ALA A 43 -1.485 5.373 -2.294 1.00 0.00 N ATOM 557 CA ALA A 43 -0.522 5.455 -1.204 1.00 0.00 C ATOM 558 C ALA A 43 -1.226 5.538 0.146 1.00 0.00 C ATOM 559 O ALA A 43 -0.909 4.787 1.068 1.00 0.00 O ATOM 560 CB ALA A 43 0.393 6.655 -1.398 1.00 0.00 C ATOM 0 H ALA A 43 -1.339 6.055 -3.038 1.00 0.00 H new ATOM 0 HA ALA A 43 0.080 4.546 -1.215 1.00 0.00 H new ATOM 0 HB1 ALA A 43 1.108 6.704 -0.576 1.00 0.00 H new ATOM 0 HB2 ALA A 43 0.930 6.554 -2.341 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.203 7.568 -1.416 1.00 0.00 H new ATOM 566 N GLU A 44 -2.182 6.455 0.255 1.00 0.00 N ATOM 567 CA GLU A 44 -2.930 6.636 1.494 1.00 0.00 C ATOM 568 C GLU A 44 -3.406 5.294 2.042 1.00 0.00 C ATOM 569 O GLU A 44 -3.278 5.017 3.235 1.00 0.00 O ATOM 570 CB GLU A 44 -4.128 7.559 1.263 1.00 0.00 C ATOM 571 CG GLU A 44 -3.745 8.934 0.742 1.00 0.00 C ATOM 572 CD GLU A 44 -4.889 9.926 0.819 1.00 0.00 C ATOM 573 OE1 GLU A 44 -5.156 10.439 1.926 1.00 0.00 O ATOM 574 OE2 GLU A 44 -5.516 10.190 -0.228 1.00 0.00 O ATOM 0 H GLU A 44 -2.457 7.084 -0.499 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.265 7.093 2.227 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.808 7.087 0.554 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -4.674 7.674 2.200 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -2.900 9.314 1.317 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -3.413 8.847 -0.293 1.00 0.00 H new ATOM 581 N ASP A 45 -3.957 4.464 1.163 1.00 0.00 N ATOM 582 CA ASP A 45 -4.453 3.150 1.557 1.00 0.00 C ATOM 583 C ASP A 45 -3.317 2.274 2.075 1.00 0.00 C ATOM 584 O ASP A 45 -2.390 1.942 1.337 1.00 0.00 O ATOM 585 CB ASP A 45 -5.143 2.467 0.376 1.00 0.00 C ATOM 586 CG ASP A 45 -6.603 2.858 0.253 1.00 0.00 C ATOM 587 OD1 ASP A 45 -6.897 4.071 0.299 1.00 0.00 O ATOM 588 OD2 ASP A 45 -7.451 1.952 0.111 1.00 0.00 O ATOM 0 H ASP A 45 -4.072 4.678 0.172 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.177 3.287 2.360 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -4.622 2.727 -0.545 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -5.068 1.386 0.491 1.00 0.00 H new ATOM 593 N ASN A 46 -3.395 1.904 3.349 1.00 0.00 N ATOM 594 CA ASN A 46 -2.373 1.067 3.966 1.00 0.00 C ATOM 595 C ASN A 46 -2.578 -0.400 3.604 1.00 0.00 C ATOM 596 O ASN A 46 -1.919 -1.285 4.150 1.00 0.00 O ATOM 597 CB ASN A 46 -2.395 1.236 5.487 1.00 0.00 C ATOM 598 CG ASN A 46 -3.799 1.159 6.056 1.00 0.00 C ATOM 599 OD1 ASN A 46 -4.531 2.149 6.069 1.00 0.00 O ATOM 600 ND2 ASN A 46 -4.180 -0.021 6.532 1.00 0.00 N ATOM 0 H ASN A 46 -4.156 2.171 3.974 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.402 1.384 3.585 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -1.777 0.463 5.945 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -1.951 2.196 5.750 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -5.113 -0.134 6.929 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -3.540 -0.814 6.501 1.00 0.00 H new ATOM 607 N LYS A 47 -3.498 -0.652 2.678 1.00 0.00 N ATOM 608 CA LYS A 47 -3.791 -2.011 2.239 1.00 0.00 C ATOM 609 C LYS A 47 -4.268 -2.025 0.790 1.00 0.00 C ATOM 610 O LYS A 47 -4.700 -1.001 0.259 1.00 0.00 O ATOM 611 CB LYS A 47 -4.852 -2.643 3.143 1.00 0.00 C ATOM 612 CG LYS A 47 -4.303 -3.142 4.468 1.00 0.00 C ATOM 613 CD LYS A 47 -5.329 -3.974 5.219 1.00 0.00 C ATOM 614 CE LYS A 47 -6.232 -3.102 6.078 1.00 0.00 C ATOM 615 NZ LYS A 47 -5.658 -2.875 7.433 1.00 0.00 N ATOM 0 H LYS A 47 -4.054 0.068 2.217 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.872 -2.593 2.305 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -5.635 -1.910 3.337 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -5.318 -3.476 2.616 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.409 -3.739 4.290 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.003 -2.293 5.081 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.934 -4.537 4.508 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.818 -4.702 5.849 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.387 -2.143 5.584 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.210 -3.574 6.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.303 -2.276 7.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -5.533 -3.788 7.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.736 -2.401 7.345 1.00 0.00 H new ATOM 629 N CYS A 48 -4.189 -3.190 0.157 1.00 0.00 N ATOM 630 CA CYS A 48 -4.614 -3.337 -1.230 1.00 0.00 C ATOM 631 C CYS A 48 -6.136 -3.335 -1.335 1.00 0.00 C ATOM 632 O CYS A 48 -6.840 -3.393 -0.327 1.00 0.00 O ATOM 633 CB CYS A 48 -4.053 -4.631 -1.822 1.00 0.00 C ATOM 634 SG CYS A 48 -4.003 -4.655 -3.643 1.00 0.00 S ATOM 0 H CYS A 48 -3.834 -4.047 0.582 1.00 0.00 H new ATOM 0 HA CYS A 48 -4.227 -2.489 -1.795 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.044 -4.786 -1.439 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.657 -5.469 -1.475 1.00 0.00 H new ATOM 0 HG CYS A 48 -2.871 -5.156 -4.039 1.00 0.00 H new ATOM 639 N VAL A 49 -6.639 -3.267 -2.564 1.00 0.00 N ATOM 640 CA VAL A 49 -8.077 -3.259 -2.803 1.00 0.00 C ATOM 641 C VAL A 49 -8.510 -4.486 -3.597 1.00 0.00 C ATOM 642 O VAL A 49 -9.658 -4.920 -3.512 1.00 0.00 O ATOM 643 CB VAL A 49 -8.513 -1.990 -3.561 1.00 0.00 C ATOM 644 CG1 VAL A 49 -8.104 -0.743 -2.793 1.00 0.00 C ATOM 645 CG2 VAL A 49 -7.924 -1.980 -4.963 1.00 0.00 C ATOM 0 H VAL A 49 -6.071 -3.217 -3.410 1.00 0.00 H new ATOM 0 HA VAL A 49 -8.560 -3.274 -1.826 1.00 0.00 H new ATOM 0 HB VAL A 49 -9.600 -1.994 -3.648 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -8.420 0.143 -3.343 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -8.578 -0.749 -1.811 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -7.021 -0.728 -2.673 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -8.242 -1.077 -5.485 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.836 -1.999 -4.901 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -8.272 -2.856 -5.510 1.00 0.00 H new ATOM 655 N SER A 50 -7.582 -5.041 -4.370 1.00 0.00 N ATOM 656 CA SER A 50 -7.868 -6.218 -5.183 1.00 0.00 C ATOM 657 C SER A 50 -7.689 -7.496 -4.370 1.00 0.00 C ATOM 658 O SER A 50 -8.480 -8.434 -4.484 1.00 0.00 O ATOM 659 CB SER A 50 -6.955 -6.249 -6.411 1.00 0.00 C ATOM 660 OG SER A 50 -7.393 -7.219 -7.346 1.00 0.00 O ATOM 0 H SER A 50 -6.626 -4.695 -4.451 1.00 0.00 H new ATOM 0 HA SER A 50 -8.906 -6.159 -5.511 1.00 0.00 H new ATOM 0 HB2 SER A 50 -6.940 -5.266 -6.882 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.933 -6.471 -6.103 1.00 0.00 H new ATOM 0 HG SER A 50 -6.655 -7.449 -7.948 1.00 0.00 H new ATOM 666 N CYS A 51 -6.645 -7.527 -3.549 1.00 0.00 N ATOM 667 CA CYS A 51 -6.360 -8.690 -2.716 1.00 0.00 C ATOM 668 C CYS A 51 -6.496 -8.345 -1.236 1.00 0.00 C ATOM 669 O CYS A 51 -6.652 -9.229 -0.394 1.00 0.00 O ATOM 670 CB CYS A 51 -4.952 -9.215 -3.002 1.00 0.00 C ATOM 671 SG CYS A 51 -3.619 -8.090 -2.476 1.00 0.00 S ATOM 0 H CYS A 51 -5.982 -6.760 -3.442 1.00 0.00 H new ATOM 0 HA CYS A 51 -7.086 -9.466 -2.958 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -4.824 -10.173 -2.499 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.855 -9.401 -4.072 1.00 0.00 H new ATOM 0 HG CYS A 51 -3.802 -6.920 -3.012 1.00 0.00 H new ATOM 676 N MET A 52 -6.437 -7.053 -0.927 1.00 0.00 N ATOM 677 CA MET A 52 -6.556 -6.591 0.451 1.00 0.00 C ATOM 678 C MET A 52 -5.410 -7.127 1.304 1.00 0.00 C ATOM 679 O MET A 52 -5.629 -7.649 2.397 1.00 0.00 O ATOM 680 CB MET A 52 -7.896 -7.029 1.045 1.00 0.00 C ATOM 681 CG MET A 52 -9.100 -6.452 0.317 1.00 0.00 C ATOM 682 SD MET A 52 -9.631 -4.870 0.998 1.00 0.00 S ATOM 683 CE MET A 52 -10.554 -5.412 2.434 1.00 0.00 C ATOM 0 H MET A 52 -6.308 -6.308 -1.612 1.00 0.00 H new ATOM 0 HA MET A 52 -6.507 -5.502 0.448 1.00 0.00 H new ATOM 0 HB2 MET A 52 -7.956 -8.117 1.023 1.00 0.00 H new ATOM 0 HB3 MET A 52 -7.936 -6.728 2.092 1.00 0.00 H new ATOM 0 HG2 MET A 52 -8.856 -6.325 -0.738 1.00 0.00 H new ATOM 0 HG3 MET A 52 -9.926 -7.161 0.370 1.00 0.00 H new ATOM 0 HE1 MET A 52 -10.963 -4.545 2.952 1.00 0.00 H new ATOM 0 HE2 MET A 52 -11.369 -6.063 2.118 1.00 0.00 H new ATOM 0 HE3 MET A 52 -9.893 -5.958 3.107 1.00 0.00 H new ATOM 693 N SER A 53 -4.188 -6.994 0.797 1.00 0.00 N ATOM 694 CA SER A 53 -3.009 -7.468 1.511 1.00 0.00 C ATOM 695 C SER A 53 -2.252 -6.304 2.143 1.00 0.00 C ATOM 696 O SER A 53 -2.288 -5.181 1.641 1.00 0.00 O ATOM 697 CB SER A 53 -2.086 -8.235 0.562 1.00 0.00 C ATOM 698 OG SER A 53 -1.451 -7.358 -0.352 1.00 0.00 O ATOM 0 H SER A 53 -3.989 -6.562 -0.105 1.00 0.00 H new ATOM 0 HA SER A 53 -3.340 -8.137 2.305 1.00 0.00 H new ATOM 0 HB2 SER A 53 -1.333 -8.773 1.138 1.00 0.00 H new ATOM 0 HB3 SER A 53 -2.661 -8.981 0.014 1.00 0.00 H new ATOM 0 HG SER A 53 -1.938 -7.363 -1.202 1.00 0.00 H new ATOM 704 N GLU A 54 -1.568 -6.582 3.249 1.00 0.00 N ATOM 705 CA GLU A 54 -0.803 -5.558 3.950 1.00 0.00 C ATOM 706 C GLU A 54 0.208 -4.898 3.017 1.00 0.00 C ATOM 707 O GLU A 54 0.794 -5.553 2.154 1.00 0.00 O ATOM 708 CB GLU A 54 -0.081 -6.165 5.155 1.00 0.00 C ATOM 709 CG GLU A 54 -0.947 -6.258 6.400 1.00 0.00 C ATOM 710 CD GLU A 54 -1.991 -7.353 6.304 1.00 0.00 C ATOM 711 OE1 GLU A 54 -3.090 -7.079 5.777 1.00 0.00 O ATOM 712 OE2 GLU A 54 -1.710 -8.482 6.756 1.00 0.00 O ATOM 0 H GLU A 54 -1.528 -7.507 3.678 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.500 -4.796 4.299 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.271 -7.163 4.892 1.00 0.00 H new ATOM 0 HB3 GLU A 54 0.801 -5.565 5.380 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -0.312 -6.442 7.267 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -1.443 -5.302 6.565 1.00 0.00 H new ATOM 719 N LYS A 55 0.408 -3.597 3.195 1.00 0.00 N ATOM 720 CA LYS A 55 1.348 -2.846 2.370 1.00 0.00 C ATOM 721 C LYS A 55 2.752 -2.898 2.962 1.00 0.00 C ATOM 722 O LYS A 55 2.948 -2.767 4.171 1.00 0.00 O ATOM 723 CB LYS A 55 0.892 -1.391 2.237 1.00 0.00 C ATOM 724 CG LYS A 55 1.904 -0.499 1.538 1.00 0.00 C ATOM 725 CD LYS A 55 1.513 0.966 1.632 1.00 0.00 C ATOM 726 CE LYS A 55 2.164 1.788 0.529 1.00 0.00 C ATOM 727 NZ LYS A 55 3.612 2.016 0.789 1.00 0.00 N ATOM 0 H LYS A 55 -0.069 -3.040 3.904 1.00 0.00 H new ATOM 0 HA LYS A 55 1.372 -3.304 1.381 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -0.048 -1.362 1.685 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.691 -0.990 3.230 1.00 0.00 H new ATOM 0 HG2 LYS A 55 2.888 -0.644 1.985 1.00 0.00 H new ATOM 0 HG3 LYS A 55 1.984 -0.789 0.490 1.00 0.00 H new ATOM 0 HD2 LYS A 55 0.429 1.059 1.566 1.00 0.00 H new ATOM 0 HD3 LYS A 55 1.808 1.361 2.604 1.00 0.00 H new ATOM 0 HE2 LYS A 55 2.043 1.276 -0.425 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.655 2.748 0.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 4.019 2.579 0.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 3.727 2.527 1.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 4.103 1.101 0.846 1.00 0.00 H new