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 34 CYS SG : rot 69:sc= -0.421 USER MOD Set 1.2: A 37 CYS SG : rot -56:sc= -2.38 USER MOD Set 1.3: A 41 ASN : amide:sc= -7.28! C(o=-12!,f=-7.2!) USER MOD Set 1.4: A 48 CYS SG : rot 139:sc= 0.237 USER MOD Set 1.5: A 51 CYS SG : rot -55:sc= -3.39! USER MOD Set 1.6: A 53 SER OG : rot -99:sc= 0.846 USER MOD Single : A 31 SER OG : rot 32:sc= 0.17 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 CYS SG : rot 31:sc= 0.0577 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -0.662 K(o=-0.66,f=-0.02) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot -160:sc= 0 USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 179:sc= 0.0782 (180deg=0.0779) USER MOD ----------------------------------------------------------------- ATOM 393 N SER A 31 1.878 6.129 -5.716 1.00 0.00 N ATOM 394 CA SER A 31 1.193 4.908 -5.310 1.00 0.00 C ATOM 395 C SER A 31 2.192 3.787 -5.043 1.00 0.00 C ATOM 396 O SER A 31 3.397 3.958 -5.226 1.00 0.00 O ATOM 397 CB SER A 31 0.199 4.473 -6.390 1.00 0.00 C ATOM 398 OG SER A 31 -0.670 5.537 -6.741 1.00 0.00 O ATOM 0 HA SER A 31 0.651 5.115 -4.388 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.741 4.136 -7.273 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.385 3.625 -6.031 1.00 0.00 H new ATOM 0 HG SER A 31 -0.195 6.390 -6.653 1.00 0.00 H new ATOM 404 N TRP A 32 1.683 2.640 -4.608 1.00 0.00 N ATOM 405 CA TRP A 32 2.530 1.490 -4.314 1.00 0.00 C ATOM 406 C TRP A 32 2.010 0.238 -5.012 1.00 0.00 C ATOM 407 O TRP A 32 0.872 -0.176 -4.794 1.00 0.00 O ATOM 408 CB TRP A 32 2.601 1.255 -2.804 1.00 0.00 C ATOM 409 CG TRP A 32 1.254 1.146 -2.156 1.00 0.00 C ATOM 410 CD1 TRP A 32 0.498 2.169 -1.659 1.00 0.00 C ATOM 411 CD2 TRP A 32 0.505 -0.054 -1.933 1.00 0.00 C ATOM 412 NE1 TRP A 32 -0.676 1.677 -1.141 1.00 0.00 N ATOM 413 CE2 TRP A 32 -0.696 0.317 -1.298 1.00 0.00 C ATOM 414 CE3 TRP A 32 0.731 -1.405 -2.211 1.00 0.00 C ATOM 415 CZ2 TRP A 32 -1.664 -0.616 -0.935 1.00 0.00 C ATOM 416 CZ3 TRP A 32 -0.231 -2.329 -1.850 1.00 0.00 C ATOM 417 CH2 TRP A 32 -1.417 -1.931 -1.219 1.00 0.00 C ATOM 0 H TRP A 32 0.688 2.482 -4.451 1.00 0.00 H new ATOM 0 HA TRP A 32 3.531 1.703 -4.689 1.00 0.00 H new ATOM 0 HB2 TRP A 32 3.164 0.342 -2.612 1.00 0.00 H new ATOM 0 HB3 TRP A 32 3.154 2.073 -2.342 1.00 0.00 H new ATOM 0 HD1 TRP A 32 0.781 3.211 -1.671 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.413 2.235 -0.709 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.641 -1.721 -2.699 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -2.578 -0.312 -0.446 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -0.066 -3.376 -2.058 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -2.151 -2.677 -0.952 1.00 0.00 H new ATOM 428 N GLU A 33 2.850 -0.359 -5.851 1.00 0.00 N ATOM 429 CA GLU A 33 2.473 -1.564 -6.580 1.00 0.00 C ATOM 430 C GLU A 33 2.502 -2.785 -5.666 1.00 0.00 C ATOM 431 O GLU A 33 3.438 -2.970 -4.887 1.00 0.00 O ATOM 432 CB GLU A 33 3.410 -1.781 -7.770 1.00 0.00 C ATOM 433 CG GLU A 33 3.428 -3.213 -8.278 1.00 0.00 C ATOM 434 CD GLU A 33 4.514 -4.049 -7.629 1.00 0.00 C ATOM 435 OE1 GLU A 33 5.027 -3.636 -6.568 1.00 0.00 O ATOM 436 OE2 GLU A 33 4.851 -5.116 -8.183 1.00 0.00 O ATOM 0 H GLU A 33 3.796 -0.028 -6.043 1.00 0.00 H new ATOM 0 HA GLU A 33 1.455 -1.432 -6.948 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.110 -1.120 -8.583 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.421 -1.494 -7.482 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.458 -3.674 -8.089 1.00 0.00 H new ATOM 0 HG3 GLU A 33 3.574 -3.210 -9.358 1.00 0.00 H new ATOM 443 N CYS A 34 1.471 -3.617 -5.766 1.00 0.00 N ATOM 444 CA CYS A 34 1.376 -4.820 -4.949 1.00 0.00 C ATOM 445 C CYS A 34 2.347 -5.890 -5.440 1.00 0.00 C ATOM 446 O CYS A 34 2.952 -5.752 -6.504 1.00 0.00 O ATOM 447 CB CYS A 34 -0.054 -5.366 -4.971 1.00 0.00 C ATOM 448 SG CYS A 34 -0.534 -6.254 -3.455 1.00 0.00 S ATOM 0 H CYS A 34 0.689 -3.480 -6.406 1.00 0.00 H new ATOM 0 HA CYS A 34 1.642 -4.555 -3.926 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.745 -4.538 -5.129 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.162 -6.038 -5.822 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.623 -5.412 -2.469 1.00 0.00 H new ATOM 453 N SER A 35 2.491 -6.955 -4.658 1.00 0.00 N ATOM 454 CA SER A 35 3.392 -8.046 -5.012 1.00 0.00 C ATOM 455 C SER A 35 2.616 -9.342 -5.229 1.00 0.00 C ATOM 456 O SER A 35 2.947 -10.137 -6.108 1.00 0.00 O ATOM 457 CB SER A 35 4.441 -8.245 -3.916 1.00 0.00 C ATOM 458 OG SER A 35 5.457 -9.137 -4.339 1.00 0.00 O ATOM 0 H SER A 35 1.996 -7.086 -3.776 1.00 0.00 H new ATOM 0 HA SER A 35 3.894 -7.782 -5.943 1.00 0.00 H new ATOM 0 HB2 SER A 35 4.883 -7.284 -3.652 1.00 0.00 H new ATOM 0 HB3 SER A 35 3.963 -8.633 -3.017 1.00 0.00 H new ATOM 0 HG SER A 35 6.116 -9.246 -3.622 1.00 0.00 H new ATOM 464 N VAL A 36 1.580 -9.547 -4.421 1.00 0.00 N ATOM 465 CA VAL A 36 0.755 -10.744 -4.524 1.00 0.00 C ATOM 466 C VAL A 36 -0.136 -10.693 -5.760 1.00 0.00 C ATOM 467 O VAL A 36 -0.277 -11.683 -6.478 1.00 0.00 O ATOM 468 CB VAL A 36 -0.128 -10.927 -3.275 1.00 0.00 C ATOM 469 CG1 VAL A 36 0.731 -11.183 -2.047 1.00 0.00 C ATOM 470 CG2 VAL A 36 -1.017 -9.710 -3.070 1.00 0.00 C ATOM 0 H VAL A 36 1.293 -8.899 -3.688 1.00 0.00 H new ATOM 0 HA VAL A 36 1.436 -11.591 -4.605 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.769 -11.796 -3.427 1.00 0.00 H new ATOM 0 HG11 VAL A 36 0.090 -11.310 -1.175 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.321 -12.087 -2.198 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.398 -10.336 -1.887 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -1.634 -9.856 -2.184 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -0.396 -8.824 -2.938 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.659 -9.577 -3.941 1.00 0.00 H new ATOM 480 N CYS A 37 -0.735 -9.532 -6.003 1.00 0.00 N ATOM 481 CA CYS A 37 -1.613 -9.350 -7.152 1.00 0.00 C ATOM 482 C CYS A 37 -1.029 -8.332 -8.127 1.00 0.00 C ATOM 483 O CYS A 37 -1.442 -8.257 -9.285 1.00 0.00 O ATOM 484 CB CYS A 37 -3.000 -8.896 -6.694 1.00 0.00 C ATOM 485 SG CYS A 37 -3.069 -7.163 -6.137 1.00 0.00 S ATOM 0 H CYS A 37 -0.628 -8.703 -5.419 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.702 -10.308 -7.664 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.704 -9.031 -7.515 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.332 -9.541 -5.881 1.00 0.00 H new ATOM 0 HG CYS A 37 -2.194 -6.975 -5.194 1.00 0.00 H new ATOM 490 N CYS A 38 -0.066 -7.550 -7.651 1.00 0.00 N ATOM 491 CA CYS A 38 0.575 -6.535 -8.479 1.00 0.00 C ATOM 492 C CYS A 38 -0.461 -5.598 -9.090 1.00 0.00 C ATOM 493 O CYS A 38 -0.423 -5.308 -10.286 1.00 0.00 O ATOM 494 CB CYS A 38 1.398 -7.196 -9.586 1.00 0.00 C ATOM 495 SG CYS A 38 2.690 -8.308 -8.982 1.00 0.00 S ATOM 0 H CYS A 38 0.288 -7.600 -6.696 1.00 0.00 H new ATOM 0 HA CYS A 38 1.238 -5.949 -7.843 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.727 -7.756 -10.238 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.859 -6.418 -10.195 1.00 0.00 H new ATOM 0 HG CYS A 38 2.310 -8.847 -7.862 1.00 0.00 H new ATOM 501 N VAL A 39 -1.388 -5.127 -8.261 1.00 0.00 N ATOM 502 CA VAL A 39 -2.435 -4.223 -8.720 1.00 0.00 C ATOM 503 C VAL A 39 -2.238 -2.821 -8.153 1.00 0.00 C ATOM 504 O VAL A 39 -1.778 -2.656 -7.023 1.00 0.00 O ATOM 505 CB VAL A 39 -3.832 -4.734 -8.320 1.00 0.00 C ATOM 506 CG1 VAL A 39 -4.895 -3.698 -8.652 1.00 0.00 C ATOM 507 CG2 VAL A 39 -4.132 -6.057 -9.009 1.00 0.00 C ATOM 0 H VAL A 39 -1.435 -5.357 -7.268 1.00 0.00 H new ATOM 0 HA VAL A 39 -2.367 -4.185 -9.807 1.00 0.00 H new ATOM 0 HB VAL A 39 -3.845 -4.900 -7.243 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.875 -4.077 -8.362 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.687 -2.776 -8.109 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.886 -3.498 -9.723 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -5.123 -6.404 -8.715 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -4.101 -5.920 -10.090 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.387 -6.797 -8.716 1.00 0.00 H new ATOM 517 N SER A 40 -2.590 -1.814 -8.946 1.00 0.00 N ATOM 518 CA SER A 40 -2.448 -0.425 -8.525 1.00 0.00 C ATOM 519 C SER A 40 -3.225 -0.166 -7.237 1.00 0.00 C ATOM 520 O SER A 40 -4.333 -0.667 -7.056 1.00 0.00 O ATOM 521 CB SER A 40 -2.938 0.517 -9.627 1.00 0.00 C ATOM 522 OG SER A 40 -2.272 0.259 -10.851 1.00 0.00 O ATOM 0 H SER A 40 -2.975 -1.934 -9.883 1.00 0.00 H new ATOM 0 HA SER A 40 -1.391 -0.234 -8.337 1.00 0.00 H new ATOM 0 HB2 SER A 40 -4.013 0.396 -9.762 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.768 1.551 -9.328 1.00 0.00 H new ATOM 0 HG SER A 40 -2.604 0.872 -11.540 1.00 0.00 H new ATOM 528 N ASN A 41 -2.632 0.622 -6.345 1.00 0.00 N ATOM 529 CA ASN A 41 -3.267 0.948 -5.073 1.00 0.00 C ATOM 530 C ASN A 41 -3.143 2.438 -4.770 1.00 0.00 C ATOM 531 O ASN A 41 -2.532 3.188 -5.530 1.00 0.00 O ATOM 532 CB ASN A 41 -2.638 0.132 -3.942 1.00 0.00 C ATOM 533 CG ASN A 41 -2.248 -1.265 -4.384 1.00 0.00 C ATOM 534 OD1 ASN A 41 -1.088 -1.663 -4.269 1.00 0.00 O ATOM 535 ND2 ASN A 41 -3.216 -2.017 -4.894 1.00 0.00 N ATOM 0 H ASN A 41 -1.714 1.046 -6.480 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.325 0.697 -5.148 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -1.755 0.652 -3.570 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.341 0.064 -3.112 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -3.013 -2.965 -5.209 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -4.163 -1.646 -4.970 1.00 0.00 H new ATOM 542 N ASN A 42 -3.729 2.859 -3.653 1.00 0.00 N ATOM 543 CA ASN A 42 -3.684 4.260 -3.249 1.00 0.00 C ATOM 544 C ASN A 42 -2.612 4.486 -2.188 1.00 0.00 C ATOM 545 O ASN A 42 -2.551 3.769 -1.190 1.00 0.00 O ATOM 546 CB ASN A 42 -5.048 4.702 -2.714 1.00 0.00 C ATOM 547 CG ASN A 42 -6.199 4.085 -3.485 1.00 0.00 C ATOM 548 OD1 ASN A 42 -6.768 4.711 -4.379 1.00 0.00 O ATOM 549 ND2 ASN A 42 -6.547 2.850 -3.141 1.00 0.00 N ATOM 0 H ASN A 42 -4.240 2.251 -3.013 1.00 0.00 H new ATOM 0 HA ASN A 42 -3.434 4.857 -4.126 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -5.129 4.426 -1.663 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -5.121 5.788 -2.765 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -7.314 2.383 -3.624 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -6.047 2.369 -2.393 1.00 0.00 H new ATOM 556 N ALA A 43 -1.768 5.488 -2.411 1.00 0.00 N ATOM 557 CA ALA A 43 -0.699 5.811 -1.474 1.00 0.00 C ATOM 558 C ALA A 43 -1.213 5.817 -0.038 1.00 0.00 C ATOM 559 O ALA A 43 -0.604 5.222 0.851 1.00 0.00 O ATOM 560 CB ALA A 43 -0.081 7.157 -1.821 1.00 0.00 C ATOM 0 H ALA A 43 -1.804 6.091 -3.233 1.00 0.00 H new ATOM 0 HA ALA A 43 0.068 5.041 -1.556 1.00 0.00 H new ATOM 0 HB1 ALA A 43 0.716 7.385 -1.113 1.00 0.00 H new ATOM 0 HB2 ALA A 43 0.330 7.119 -2.830 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.845 7.932 -1.769 1.00 0.00 H new ATOM 566 N GLU A 44 -2.335 6.495 0.182 1.00 0.00 N ATOM 567 CA GLU A 44 -2.928 6.579 1.511 1.00 0.00 C ATOM 568 C GLU A 44 -3.393 5.206 1.988 1.00 0.00 C ATOM 569 O GLU A 44 -3.141 4.815 3.128 1.00 0.00 O ATOM 570 CB GLU A 44 -4.107 7.555 1.507 1.00 0.00 C ATOM 571 CG GLU A 44 -3.738 8.953 1.040 1.00 0.00 C ATOM 572 CD GLU A 44 -4.712 10.008 1.528 1.00 0.00 C ATOM 573 OE1 GLU A 44 -4.702 10.310 2.739 1.00 0.00 O ATOM 574 OE2 GLU A 44 -5.484 10.530 0.697 1.00 0.00 O ATOM 0 H GLU A 44 -2.851 6.994 -0.543 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.165 6.944 2.198 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.892 7.161 0.862 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -4.522 7.615 2.513 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -2.736 9.197 1.394 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -3.705 8.971 -0.049 1.00 0.00 H new ATOM 581 N ASP A 45 -4.072 4.479 1.107 1.00 0.00 N ATOM 582 CA ASP A 45 -4.572 3.150 1.437 1.00 0.00 C ATOM 583 C ASP A 45 -3.439 2.245 1.911 1.00 0.00 C ATOM 584 O ASP A 45 -2.566 1.867 1.132 1.00 0.00 O ATOM 585 CB ASP A 45 -5.264 2.527 0.224 1.00 0.00 C ATOM 586 CG ASP A 45 -6.666 3.066 0.016 1.00 0.00 C ATOM 587 OD1 ASP A 45 -6.841 4.301 0.084 1.00 0.00 O ATOM 588 OD2 ASP A 45 -7.586 2.255 -0.214 1.00 0.00 O ATOM 0 H ASP A 45 -4.288 4.788 0.159 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.295 3.252 2.246 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -4.668 2.719 -0.668 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -5.309 1.445 0.351 1.00 0.00 H new ATOM 593 N ASN A 46 -3.459 1.904 3.196 1.00 0.00 N ATOM 594 CA ASN A 46 -2.433 1.045 3.775 1.00 0.00 C ATOM 595 C ASN A 46 -2.725 -0.424 3.485 1.00 0.00 C ATOM 596 O ASN A 46 -2.118 -1.318 4.076 1.00 0.00 O ATOM 597 CB ASN A 46 -2.343 1.270 5.286 1.00 0.00 C ATOM 598 CG ASN A 46 -1.362 2.369 5.649 1.00 0.00 C ATOM 599 OD1 ASN A 46 -1.735 3.536 5.762 1.00 0.00 O ATOM 600 ND2 ASN A 46 -0.101 1.998 5.834 1.00 0.00 N ATOM 0 H ASN A 46 -4.175 2.210 3.856 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.478 1.304 3.318 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -3.330 1.525 5.672 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -2.041 0.342 5.772 1.00 0.00 H new ATOM 0 HD21 ASN A 46 0.604 2.693 6.081 1.00 0.00 H new ATOM 0 HD22 ASN A 46 0.163 1.018 5.730 1.00 0.00 H new ATOM 607 N LYS A 47 -3.658 -0.666 2.570 1.00 0.00 N ATOM 608 CA LYS A 47 -4.030 -2.026 2.199 1.00 0.00 C ATOM 609 C LYS A 47 -4.471 -2.090 0.740 1.00 0.00 C ATOM 610 O LYS A 47 -4.837 -1.075 0.146 1.00 0.00 O ATOM 611 CB LYS A 47 -5.153 -2.535 3.105 1.00 0.00 C ATOM 612 CG LYS A 47 -4.655 -3.259 4.344 1.00 0.00 C ATOM 613 CD LYS A 47 -4.510 -4.752 4.097 1.00 0.00 C ATOM 614 CE LYS A 47 -4.585 -5.541 5.394 1.00 0.00 C ATOM 615 NZ LYS A 47 -5.991 -5.729 5.849 1.00 0.00 N ATOM 0 H LYS A 47 -4.170 0.062 2.072 1.00 0.00 H new ATOM 0 HA LYS A 47 -3.154 -2.663 2.324 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -5.771 -1.691 3.412 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -5.792 -3.208 2.534 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.694 -2.844 4.647 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -5.349 -3.091 5.168 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.295 -5.088 3.420 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -3.558 -4.950 3.604 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -4.115 -6.515 5.254 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -4.019 -5.022 6.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -5.999 -6.272 6.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.432 -4.800 6.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -6.525 -6.247 5.122 1.00 0.00 H new ATOM 629 N CYS A 48 -4.436 -3.289 0.168 1.00 0.00 N ATOM 630 CA CYS A 48 -4.833 -3.486 -1.221 1.00 0.00 C ATOM 631 C CYS A 48 -6.350 -3.602 -1.342 1.00 0.00 C ATOM 632 O CYS A 48 -7.062 -3.649 -0.339 1.00 0.00 O ATOM 633 CB CYS A 48 -4.168 -4.741 -1.790 1.00 0.00 C ATOM 634 SG CYS A 48 -3.885 -4.682 -3.589 1.00 0.00 S ATOM 0 H CYS A 48 -4.137 -4.139 0.645 1.00 0.00 H new ATOM 0 HA CYS A 48 -4.506 -2.618 -1.793 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.213 -4.893 -1.287 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.790 -5.606 -1.559 1.00 0.00 H new ATOM 0 HG CYS A 48 -2.721 -5.192 -3.862 1.00 0.00 H new ATOM 639 N VAL A 49 -6.838 -3.646 -2.578 1.00 0.00 N ATOM 640 CA VAL A 49 -8.269 -3.757 -2.831 1.00 0.00 C ATOM 641 C VAL A 49 -8.597 -5.047 -3.575 1.00 0.00 C ATOM 642 O VAL A 49 -9.624 -5.677 -3.323 1.00 0.00 O ATOM 643 CB VAL A 49 -8.789 -2.560 -3.648 1.00 0.00 C ATOM 644 CG1 VAL A 49 -8.518 -1.255 -2.915 1.00 0.00 C ATOM 645 CG2 VAL A 49 -8.157 -2.545 -5.032 1.00 0.00 C ATOM 0 H VAL A 49 -6.263 -3.606 -3.419 1.00 0.00 H new ATOM 0 HA VAL A 49 -8.762 -3.766 -1.859 1.00 0.00 H new ATOM 0 HB VAL A 49 -9.867 -2.665 -3.767 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -8.892 -0.420 -3.508 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -9.022 -1.269 -1.949 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -7.445 -1.139 -2.763 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -8.536 -1.692 -5.596 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -7.074 -2.465 -4.937 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -8.408 -3.467 -5.556 1.00 0.00 H new ATOM 655 N SER A 50 -7.717 -5.435 -4.492 1.00 0.00 N ATOM 656 CA SER A 50 -7.914 -6.649 -5.276 1.00 0.00 C ATOM 657 C SER A 50 -7.667 -7.891 -4.425 1.00 0.00 C ATOM 658 O SER A 50 -8.414 -8.867 -4.499 1.00 0.00 O ATOM 659 CB SER A 50 -6.982 -6.655 -6.489 1.00 0.00 C ATOM 660 OG SER A 50 -7.529 -7.420 -7.549 1.00 0.00 O ATOM 0 H SER A 50 -6.860 -4.926 -4.711 1.00 0.00 H new ATOM 0 HA SER A 50 -8.948 -6.665 -5.621 1.00 0.00 H new ATOM 0 HB2 SER A 50 -6.811 -5.632 -6.825 1.00 0.00 H new ATOM 0 HB3 SER A 50 -6.012 -7.063 -6.204 1.00 0.00 H new ATOM 0 HG SER A 50 -6.815 -7.676 -8.170 1.00 0.00 H new ATOM 666 N CYS A 51 -6.614 -7.847 -3.616 1.00 0.00 N ATOM 667 CA CYS A 51 -6.266 -8.967 -2.751 1.00 0.00 C ATOM 668 C CYS A 51 -6.444 -8.595 -1.281 1.00 0.00 C ATOM 669 O CYS A 51 -6.548 -9.466 -0.418 1.00 0.00 O ATOM 670 CB CYS A 51 -4.823 -9.408 -3.006 1.00 0.00 C ATOM 671 SG CYS A 51 -3.571 -8.202 -2.462 1.00 0.00 S ATOM 0 H CYS A 51 -5.986 -7.046 -3.542 1.00 0.00 H new ATOM 0 HA CYS A 51 -6.937 -9.794 -2.982 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -4.647 -10.354 -2.494 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.694 -9.594 -4.072 1.00 0.00 H new ATOM 0 HG CYS A 51 -3.814 -7.048 -3.009 1.00 0.00 H new ATOM 676 N MET A 52 -6.478 -7.295 -1.006 1.00 0.00 N ATOM 677 CA MET A 52 -6.644 -6.808 0.358 1.00 0.00 C ATOM 678 C MET A 52 -5.477 -7.245 1.238 1.00 0.00 C ATOM 679 O MET A 52 -5.674 -7.705 2.362 1.00 0.00 O ATOM 680 CB MET A 52 -7.961 -7.317 0.947 1.00 0.00 C ATOM 681 CG MET A 52 -9.156 -6.438 0.614 1.00 0.00 C ATOM 682 SD MET A 52 -10.730 -7.253 0.944 1.00 0.00 S ATOM 683 CE MET A 52 -11.568 -7.018 -0.622 1.00 0.00 C ATOM 0 H MET A 52 -6.393 -6.561 -1.709 1.00 0.00 H new ATOM 0 HA MET A 52 -6.665 -5.719 0.328 1.00 0.00 H new ATOM 0 HB2 MET A 52 -8.148 -8.326 0.579 1.00 0.00 H new ATOM 0 HB3 MET A 52 -7.862 -7.387 2.030 1.00 0.00 H new ATOM 0 HG2 MET A 52 -9.099 -5.518 1.195 1.00 0.00 H new ATOM 0 HG3 MET A 52 -9.112 -6.154 -0.437 1.00 0.00 H new ATOM 0 HE1 MET A 52 -12.559 -7.469 -0.576 1.00 0.00 H new ATOM 0 HE2 MET A 52 -11.664 -5.952 -0.827 1.00 0.00 H new ATOM 0 HE3 MET A 52 -10.991 -7.490 -1.418 1.00 0.00 H new ATOM 693 N SER A 53 -4.263 -7.098 0.718 1.00 0.00 N ATOM 694 CA SER A 53 -3.064 -7.481 1.455 1.00 0.00 C ATOM 695 C SER A 53 -2.380 -6.257 2.055 1.00 0.00 C ATOM 696 O SER A 53 -2.541 -5.140 1.564 1.00 0.00 O ATOM 697 CB SER A 53 -2.092 -8.224 0.538 1.00 0.00 C ATOM 698 OG SER A 53 -1.408 -7.324 -0.317 1.00 0.00 O ATOM 0 H SER A 53 -4.083 -6.716 -0.211 1.00 0.00 H new ATOM 0 HA SER A 53 -3.363 -8.143 2.268 1.00 0.00 H new ATOM 0 HB2 SER A 53 -1.371 -8.778 1.139 1.00 0.00 H new ATOM 0 HB3 SER A 53 -2.637 -8.955 -0.059 1.00 0.00 H new ATOM 0 HG SER A 53 -1.839 -7.317 -1.197 1.00 0.00 H new ATOM 704 N GLU A 54 -1.617 -6.476 3.121 1.00 0.00 N ATOM 705 CA GLU A 54 -0.909 -5.390 3.789 1.00 0.00 C ATOM 706 C GLU A 54 0.067 -4.709 2.835 1.00 0.00 C ATOM 707 O GLU A 54 0.648 -5.351 1.959 1.00 0.00 O ATOM 708 CB GLU A 54 -0.158 -5.918 5.013 1.00 0.00 C ATOM 709 CG GLU A 54 -1.041 -6.105 6.236 1.00 0.00 C ATOM 710 CD GLU A 54 -1.699 -7.471 6.277 1.00 0.00 C ATOM 711 OE1 GLU A 54 -1.929 -8.051 5.195 1.00 0.00 O ATOM 712 OE2 GLU A 54 -1.983 -7.960 7.390 1.00 0.00 O ATOM 0 H GLU A 54 -1.473 -7.395 3.540 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.646 -4.655 4.113 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.305 -6.872 4.761 1.00 0.00 H new ATOM 0 HB3 GLU A 54 0.648 -5.227 5.260 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -0.442 -5.967 7.136 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -1.812 -5.334 6.244 1.00 0.00 H new ATOM 719 N LYS A 55 0.243 -3.403 3.010 1.00 0.00 N ATOM 720 CA LYS A 55 1.149 -2.633 2.166 1.00 0.00 C ATOM 721 C LYS A 55 2.561 -2.631 2.743 1.00 0.00 C ATOM 722 O LYS A 55 2.763 -2.497 3.950 1.00 0.00 O ATOM 723 CB LYS A 55 0.644 -1.195 2.020 1.00 0.00 C ATOM 724 CG LYS A 55 1.598 -0.290 1.262 1.00 0.00 C ATOM 725 CD LYS A 55 1.262 1.177 1.473 1.00 0.00 C ATOM 726 CE LYS A 55 2.488 2.061 1.299 1.00 0.00 C ATOM 727 NZ LYS A 55 2.118 3.492 1.116 1.00 0.00 N ATOM 0 H LYS A 55 -0.230 -2.856 3.729 1.00 0.00 H new ATOM 0 HA LYS A 55 1.178 -3.103 1.183 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -0.317 -1.207 1.507 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.471 -0.777 3.012 1.00 0.00 H new ATOM 0 HG2 LYS A 55 2.620 -0.481 1.590 1.00 0.00 H new ATOM 0 HG3 LYS A 55 1.556 -0.525 0.198 1.00 0.00 H new ATOM 0 HD2 LYS A 55 0.490 1.480 0.765 1.00 0.00 H new ATOM 0 HD3 LYS A 55 0.850 1.317 2.473 1.00 0.00 H new ATOM 0 HE2 LYS A 55 3.134 1.962 2.171 1.00 0.00 H new ATOM 0 HE3 LYS A 55 3.062 1.721 0.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 2.981 4.064 1.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.536 3.593 0.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 1.578 3.819 1.942 1.00 0.00 H new