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 109:sc= -1.08 USER MOD Set 1.2: A 37 CYS SG : rot -58:sc= -3.49! USER MOD Set 1.3: A 41 ASN : amide:sc= -3.76! C(o=-12!,f=-14!) USER MOD Set 1.4: A 48 CYS SG : rot 137:sc= 0.722 USER MOD Set 1.5: A 51 CYS SG : rot -63:sc= -3.99! 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 40:sc= 0.00237 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -0.0116 X(o=-0.012,f=-0.012) USER MOD Single : A 46 ASN : amide:sc= -0.353 K(o=-0.35,f=-3!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 53 SER OG : rot -170:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ -155:sc= -0.12 (180deg=-0.509) USER MOD ----------------------------------------------------------------- ATOM 393 N SER A 31 1.203 6.025 -6.163 1.00 0.00 N ATOM 394 CA SER A 31 0.612 4.713 -5.925 1.00 0.00 C ATOM 395 C SER A 31 1.695 3.651 -5.759 1.00 0.00 C ATOM 396 O SER A 31 2.723 3.688 -6.434 1.00 0.00 O ATOM 397 CB SER A 31 -0.319 4.333 -7.078 1.00 0.00 C ATOM 398 OG SER A 31 0.419 3.910 -8.211 1.00 0.00 O ATOM 0 HA SER A 31 0.034 4.764 -5.002 1.00 0.00 H new ATOM 0 HB2 SER A 31 -0.991 3.536 -6.759 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.941 5.187 -7.344 1.00 0.00 H new ATOM 0 HG SER A 31 -0.199 3.671 -8.933 1.00 0.00 H new ATOM 404 N TRP A 32 1.455 2.707 -4.857 1.00 0.00 N ATOM 405 CA TRP A 32 2.409 1.634 -4.602 1.00 0.00 C ATOM 406 C TRP A 32 2.033 0.375 -5.375 1.00 0.00 C ATOM 407 O TRP A 32 0.855 0.116 -5.621 1.00 0.00 O ATOM 408 CB TRP A 32 2.475 1.327 -3.105 1.00 0.00 C ATOM 409 CG TRP A 32 1.125 1.182 -2.469 1.00 0.00 C ATOM 410 CD1 TRP A 32 0.254 2.187 -2.157 1.00 0.00 C ATOM 411 CD2 TRP A 32 0.495 -0.038 -2.065 1.00 0.00 C ATOM 412 NE1 TRP A 32 -0.880 1.664 -1.584 1.00 0.00 N ATOM 413 CE2 TRP A 32 -0.758 0.302 -1.517 1.00 0.00 C ATOM 414 CE3 TRP A 32 0.865 -1.385 -2.114 1.00 0.00 C ATOM 415 CZ2 TRP A 32 -1.638 -0.657 -1.022 1.00 0.00 C ATOM 416 CZ3 TRP A 32 -0.010 -2.335 -1.623 1.00 0.00 C ATOM 417 CH2 TRP A 32 -1.250 -1.967 -1.083 1.00 0.00 C ATOM 0 H TRP A 32 0.608 2.662 -4.290 1.00 0.00 H new ATOM 0 HA TRP A 32 3.390 1.967 -4.941 1.00 0.00 H new ATOM 0 HB2 TRP A 32 3.040 0.407 -2.954 1.00 0.00 H new ATOM 0 HB3 TRP A 32 3.022 2.124 -2.602 1.00 0.00 H new ATOM 0 HD1 TRP A 32 0.431 3.238 -2.335 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.683 2.203 -1.261 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.818 -1.678 -2.528 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -2.594 -0.376 -0.604 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.266 -3.379 -1.656 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -1.912 -2.733 -0.708 1.00 0.00 H new ATOM 428 N GLU A 33 3.040 -0.404 -5.757 1.00 0.00 N ATOM 429 CA GLU A 33 2.813 -1.635 -6.503 1.00 0.00 C ATOM 430 C GLU A 33 2.792 -2.842 -5.569 1.00 0.00 C ATOM 431 O GLU A 33 3.770 -3.121 -4.875 1.00 0.00 O ATOM 432 CB GLU A 33 3.896 -1.820 -7.568 1.00 0.00 C ATOM 433 CG GLU A 33 3.703 -3.061 -8.424 1.00 0.00 C ATOM 434 CD GLU A 33 2.806 -2.812 -9.620 1.00 0.00 C ATOM 435 OE1 GLU A 33 1.726 -2.212 -9.436 1.00 0.00 O ATOM 436 OE2 GLU A 33 3.183 -3.216 -10.740 1.00 0.00 O ATOM 0 H GLU A 33 4.021 -0.204 -5.562 1.00 0.00 H new ATOM 0 HA GLU A 33 1.842 -1.559 -6.992 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.912 -0.942 -8.214 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.869 -1.874 -7.079 1.00 0.00 H new ATOM 0 HG2 GLU A 33 4.675 -3.413 -8.771 1.00 0.00 H new ATOM 0 HG3 GLU A 33 3.275 -3.856 -7.813 1.00 0.00 H new ATOM 443 N CYS A 34 1.670 -3.554 -5.557 1.00 0.00 N ATOM 444 CA CYS A 34 1.519 -4.729 -4.709 1.00 0.00 C ATOM 445 C CYS A 34 2.522 -5.812 -5.096 1.00 0.00 C ATOM 446 O CYS A 34 3.214 -5.698 -6.107 1.00 0.00 O ATOM 447 CB CYS A 34 0.094 -5.278 -4.811 1.00 0.00 C ATOM 448 SG CYS A 34 -0.425 -6.270 -3.374 1.00 0.00 S ATOM 0 H CYS A 34 0.852 -3.337 -6.126 1.00 0.00 H new ATOM 0 HA CYS A 34 1.713 -4.430 -3.679 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.597 -4.444 -4.932 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.015 -5.890 -5.709 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.308 -5.609 -2.687 1.00 0.00 H new ATOM 453 N SER A 35 2.593 -6.862 -4.284 1.00 0.00 N ATOM 454 CA SER A 35 3.513 -7.965 -4.540 1.00 0.00 C ATOM 455 C SER A 35 2.751 -9.265 -4.774 1.00 0.00 C ATOM 456 O SER A 35 3.135 -10.080 -5.613 1.00 0.00 O ATOM 457 CB SER A 35 4.481 -8.131 -3.366 1.00 0.00 C ATOM 458 OG SER A 35 5.312 -6.992 -3.225 1.00 0.00 O ATOM 0 H SER A 35 2.025 -6.972 -3.444 1.00 0.00 H new ATOM 0 HA SER A 35 4.081 -7.731 -5.440 1.00 0.00 H new ATOM 0 HB2 SER A 35 3.918 -8.290 -2.446 1.00 0.00 H new ATOM 0 HB3 SER A 35 5.097 -9.017 -3.521 1.00 0.00 H new ATOM 0 HG SER A 35 5.920 -7.122 -2.467 1.00 0.00 H new ATOM 464 N VAL A 36 1.669 -9.453 -4.025 1.00 0.00 N ATOM 465 CA VAL A 36 0.851 -10.653 -4.151 1.00 0.00 C ATOM 466 C VAL A 36 0.031 -10.628 -5.436 1.00 0.00 C ATOM 467 O VAL A 36 -0.113 -11.645 -6.114 1.00 0.00 O ATOM 468 CB VAL A 36 -0.101 -10.812 -2.951 1.00 0.00 C ATOM 469 CG1 VAL A 36 0.684 -11.119 -1.684 1.00 0.00 C ATOM 470 CG2 VAL A 36 -0.947 -9.561 -2.773 1.00 0.00 C ATOM 0 H VAL A 36 1.339 -8.789 -3.324 1.00 0.00 H new ATOM 0 HA VAL A 36 1.536 -11.501 -4.177 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.770 -11.650 -3.148 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -0.005 -11.228 -0.846 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.242 -12.046 -1.817 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.378 -10.304 -1.479 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -1.614 -9.691 -1.921 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -0.297 -8.704 -2.598 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.538 -9.390 -3.673 1.00 0.00 H new ATOM 480 N CYS A 37 -0.505 -9.457 -5.766 1.00 0.00 N ATOM 481 CA CYS A 37 -1.311 -9.297 -6.970 1.00 0.00 C ATOM 482 C CYS A 37 -0.661 -8.306 -7.932 1.00 0.00 C ATOM 483 O CYS A 37 -0.982 -8.279 -9.121 1.00 0.00 O ATOM 484 CB CYS A 37 -2.719 -8.823 -6.606 1.00 0.00 C ATOM 485 SG CYS A 37 -2.813 -7.067 -6.130 1.00 0.00 S ATOM 0 H CYS A 37 -0.395 -8.605 -5.216 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.377 -10.266 -7.465 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.379 -8.994 -7.456 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.094 -9.432 -5.784 1.00 0.00 H new ATOM 0 HG CYS A 37 -2.032 -6.850 -5.114 1.00 0.00 H new ATOM 490 N CYS A 38 0.252 -7.495 -7.409 1.00 0.00 N ATOM 491 CA CYS A 38 0.946 -6.502 -8.221 1.00 0.00 C ATOM 492 C CYS A 38 -0.045 -5.543 -8.873 1.00 0.00 C ATOM 493 O CYS A 38 0.066 -5.231 -10.058 1.00 0.00 O ATOM 494 CB CYS A 38 1.790 -7.191 -9.295 1.00 0.00 C ATOM 495 SG CYS A 38 3.183 -8.141 -8.642 1.00 0.00 S ATOM 0 H CYS A 38 0.529 -7.506 -6.427 1.00 0.00 H new ATOM 0 HA CYS A 38 1.602 -5.928 -7.567 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.150 -7.857 -9.874 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.170 -6.436 -9.983 1.00 0.00 H new ATOM 0 HG CYS A 38 2.818 -8.755 -7.556 1.00 0.00 H new ATOM 501 N VAL A 39 -1.015 -5.081 -8.090 1.00 0.00 N ATOM 502 CA VAL A 39 -2.026 -4.158 -8.591 1.00 0.00 C ATOM 503 C VAL A 39 -1.855 -2.771 -7.982 1.00 0.00 C ATOM 504 O VAL A 39 -1.397 -2.632 -6.848 1.00 0.00 O ATOM 505 CB VAL A 39 -3.448 -4.666 -8.290 1.00 0.00 C ATOM 506 CG1 VAL A 39 -4.485 -3.639 -8.719 1.00 0.00 C ATOM 507 CG2 VAL A 39 -3.693 -6.001 -8.978 1.00 0.00 C ATOM 0 H VAL A 39 -1.122 -5.331 -7.107 1.00 0.00 H new ATOM 0 HA VAL A 39 -1.890 -4.097 -9.671 1.00 0.00 H new ATOM 0 HB VAL A 39 -3.542 -4.814 -7.214 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.484 -4.016 -8.498 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.321 -2.708 -8.177 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.395 -3.456 -9.790 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -4.703 -6.346 -8.755 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -3.581 -5.881 -10.056 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.971 -6.734 -8.617 1.00 0.00 H new ATOM 517 N SER A 40 -2.226 -1.746 -8.743 1.00 0.00 N ATOM 518 CA SER A 40 -2.110 -0.368 -8.279 1.00 0.00 C ATOM 519 C SER A 40 -3.132 -0.076 -7.184 1.00 0.00 C ATOM 520 O SER A 40 -4.203 -0.679 -7.143 1.00 0.00 O ATOM 521 CB SER A 40 -2.303 0.603 -9.445 1.00 0.00 C ATOM 522 OG SER A 40 -3.609 0.497 -9.986 1.00 0.00 O ATOM 0 H SER A 40 -2.609 -1.844 -9.683 1.00 0.00 H new ATOM 0 HA SER A 40 -1.111 -0.233 -7.865 1.00 0.00 H new ATOM 0 HB2 SER A 40 -2.129 1.624 -9.105 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.566 0.395 -10.221 1.00 0.00 H new ATOM 0 HG SER A 40 -3.708 1.129 -10.729 1.00 0.00 H new ATOM 528 N ASN A 41 -2.791 0.855 -6.299 1.00 0.00 N ATOM 529 CA ASN A 41 -3.678 1.228 -5.202 1.00 0.00 C ATOM 530 C ASN A 41 -3.386 2.647 -4.726 1.00 0.00 C ATOM 531 O ASN A 41 -2.335 3.210 -5.028 1.00 0.00 O ATOM 532 CB ASN A 41 -3.526 0.246 -4.039 1.00 0.00 C ATOM 533 CG ASN A 41 -3.596 -1.201 -4.490 1.00 0.00 C ATOM 534 OD1 ASN A 41 -4.639 -1.670 -4.946 1.00 0.00 O ATOM 535 ND2 ASN A 41 -2.484 -1.914 -4.364 1.00 0.00 N ATOM 0 H ASN A 41 -1.908 1.365 -6.320 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.704 1.190 -5.568 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.573 0.422 -3.540 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -4.309 0.433 -3.305 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -2.471 -2.893 -4.651 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -1.643 -1.483 -3.981 1.00 0.00 H new ATOM 542 N ASN A 42 -4.325 3.219 -3.979 1.00 0.00 N ATOM 543 CA ASN A 42 -4.169 4.573 -3.460 1.00 0.00 C ATOM 544 C ASN A 42 -3.071 4.627 -2.401 1.00 0.00 C ATOM 545 O ASN A 42 -3.035 3.804 -1.487 1.00 0.00 O ATOM 546 CB ASN A 42 -5.489 5.070 -2.867 1.00 0.00 C ATOM 547 CG ASN A 42 -6.656 4.880 -3.816 1.00 0.00 C ATOM 548 OD1 ASN A 42 -6.790 5.600 -4.806 1.00 0.00 O ATOM 549 ND2 ASN A 42 -7.509 3.907 -3.517 1.00 0.00 N ATOM 0 H ASN A 42 -5.201 2.766 -3.720 1.00 0.00 H new ATOM 0 HA ASN A 42 -3.883 5.222 -4.288 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -5.690 4.538 -1.937 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -5.397 6.127 -2.616 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -8.314 3.732 -4.118 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -7.359 3.335 -2.686 1.00 0.00 H new ATOM 556 N ALA A 43 -2.178 5.602 -2.533 1.00 0.00 N ATOM 557 CA ALA A 43 -1.081 5.765 -1.587 1.00 0.00 C ATOM 558 C ALA A 43 -1.590 5.764 -0.149 1.00 0.00 C ATOM 559 O ALA A 43 -1.120 4.990 0.684 1.00 0.00 O ATOM 560 CB ALA A 43 -0.320 7.051 -1.877 1.00 0.00 C ATOM 0 H ALA A 43 -2.193 6.291 -3.285 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.404 4.919 -1.706 1.00 0.00 H new ATOM 0 HB1 ALA A 43 0.496 7.160 -1.163 1.00 0.00 H new ATOM 0 HB2 ALA A 43 0.085 7.014 -2.888 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.996 7.902 -1.788 1.00 0.00 H new ATOM 566 N GLU A 44 -2.553 6.636 0.133 1.00 0.00 N ATOM 567 CA GLU A 44 -3.124 6.735 1.471 1.00 0.00 C ATOM 568 C GLU A 44 -3.526 5.359 1.994 1.00 0.00 C ATOM 569 O GLU A 44 -3.248 5.014 3.143 1.00 0.00 O ATOM 570 CB GLU A 44 -4.340 7.664 1.464 1.00 0.00 C ATOM 571 CG GLU A 44 -5.425 7.239 0.489 1.00 0.00 C ATOM 572 CD GLU A 44 -6.473 8.315 0.278 1.00 0.00 C ATOM 573 OE1 GLU A 44 -6.091 9.494 0.124 1.00 0.00 O ATOM 574 OE2 GLU A 44 -7.675 7.976 0.265 1.00 0.00 O ATOM 0 H GLU A 44 -2.954 7.283 -0.546 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.363 7.149 2.133 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.761 7.705 2.468 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -4.014 8.674 1.214 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -4.970 6.988 -0.469 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -5.908 6.335 0.860 1.00 0.00 H new ATOM 581 N ASP A 45 -4.183 4.578 1.144 1.00 0.00 N ATOM 582 CA ASP A 45 -4.623 3.239 1.518 1.00 0.00 C ATOM 583 C ASP A 45 -3.450 2.399 2.013 1.00 0.00 C ATOM 584 O ASP A 45 -2.532 2.090 1.254 1.00 0.00 O ATOM 585 CB ASP A 45 -5.296 2.549 0.330 1.00 0.00 C ATOM 586 CG ASP A 45 -6.774 2.869 0.236 1.00 0.00 C ATOM 587 OD1 ASP A 45 -7.183 3.937 0.736 1.00 0.00 O ATOM 588 OD2 ASP A 45 -7.524 2.049 -0.337 1.00 0.00 O ATOM 0 H ASP A 45 -4.423 4.849 0.190 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.345 3.335 2.329 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -4.802 2.855 -0.592 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -5.166 1.470 0.419 1.00 0.00 H new ATOM 593 N ASN A 46 -3.486 2.035 3.291 1.00 0.00 N ATOM 594 CA ASN A 46 -2.425 1.232 3.887 1.00 0.00 C ATOM 595 C ASN A 46 -2.620 -0.248 3.574 1.00 0.00 C ATOM 596 O ASN A 46 -2.019 -1.114 4.210 1.00 0.00 O ATOM 597 CB ASN A 46 -2.387 1.444 5.402 1.00 0.00 C ATOM 598 CG ASN A 46 -3.738 1.213 6.052 1.00 0.00 C ATOM 599 OD1 ASN A 46 -4.309 0.127 5.954 1.00 0.00 O ATOM 600 ND2 ASN A 46 -4.256 2.238 6.719 1.00 0.00 N ATOM 0 H ASN A 46 -4.238 2.283 3.933 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.476 1.553 3.457 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -1.654 0.768 5.843 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -2.053 2.459 5.616 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -5.163 2.143 7.176 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -3.747 3.120 6.774 1.00 0.00 H new ATOM 607 N LYS A 47 -3.465 -0.532 2.588 1.00 0.00 N ATOM 608 CA LYS A 47 -3.739 -1.906 2.187 1.00 0.00 C ATOM 609 C LYS A 47 -4.264 -1.961 0.756 1.00 0.00 C ATOM 610 O LYS A 47 -4.787 -0.974 0.237 1.00 0.00 O ATOM 611 CB LYS A 47 -4.755 -2.544 3.138 1.00 0.00 C ATOM 612 CG LYS A 47 -4.126 -3.155 4.379 1.00 0.00 C ATOM 613 CD LYS A 47 -4.932 -4.338 4.888 1.00 0.00 C ATOM 614 CE LYS A 47 -4.249 -5.012 6.067 1.00 0.00 C ATOM 615 NZ LYS A 47 -4.469 -4.266 7.337 1.00 0.00 N ATOM 0 H LYS A 47 -3.972 0.172 2.052 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.804 -2.465 2.235 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -5.479 -1.789 3.442 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -5.306 -3.317 2.602 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.110 -3.477 4.152 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.054 -2.399 5.161 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.925 -4.002 5.185 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.068 -5.060 4.083 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -4.627 -6.029 6.173 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -3.179 -5.089 5.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.987 -4.758 8.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.085 -3.304 7.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -5.488 -4.215 7.537 1.00 0.00 H new ATOM 629 N CYS A 48 -4.123 -3.121 0.123 1.00 0.00 N ATOM 630 CA CYS A 48 -4.583 -3.306 -1.248 1.00 0.00 C ATOM 631 C CYS A 48 -6.107 -3.305 -1.315 1.00 0.00 C ATOM 632 O CYS A 48 -6.785 -3.355 -0.288 1.00 0.00 O ATOM 633 CB CYS A 48 -4.037 -4.616 -1.820 1.00 0.00 C ATOM 634 SG CYS A 48 -3.901 -4.635 -3.636 1.00 0.00 S ATOM 0 H CYS A 48 -3.693 -3.948 0.538 1.00 0.00 H new ATOM 0 HA CYS A 48 -4.210 -2.474 -1.845 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.053 -4.805 -1.391 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.685 -5.435 -1.506 1.00 0.00 H new ATOM 0 HG CYS A 48 -2.771 -5.177 -3.981 1.00 0.00 H new ATOM 639 N VAL A 49 -6.641 -3.248 -2.531 1.00 0.00 N ATOM 640 CA VAL A 49 -8.085 -3.243 -2.733 1.00 0.00 C ATOM 641 C VAL A 49 -8.533 -4.463 -3.529 1.00 0.00 C ATOM 642 O VAL A 49 -9.637 -4.972 -3.336 1.00 0.00 O ATOM 643 CB VAL A 49 -8.545 -1.968 -3.465 1.00 0.00 C ATOM 644 CG1 VAL A 49 -8.167 -0.729 -2.668 1.00 0.00 C ATOM 645 CG2 VAL A 49 -7.950 -1.914 -4.864 1.00 0.00 C ATOM 0 H VAL A 49 -6.095 -3.205 -3.391 1.00 0.00 H new ATOM 0 HA VAL A 49 -8.543 -3.270 -1.744 1.00 0.00 H new ATOM 0 HB VAL A 49 -9.631 -1.994 -3.557 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -8.500 0.162 -3.201 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -8.645 -0.766 -1.689 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -7.085 -0.693 -2.542 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -8.285 -1.007 -5.367 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.862 -1.911 -4.797 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -8.276 -2.785 -5.432 1.00 0.00 H new ATOM 655 N SER A 50 -7.669 -4.928 -4.426 1.00 0.00 N ATOM 656 CA SER A 50 -7.977 -6.087 -5.255 1.00 0.00 C ATOM 657 C SER A 50 -7.776 -7.382 -4.475 1.00 0.00 C ATOM 658 O SER A 50 -8.590 -8.302 -4.555 1.00 0.00 O ATOM 659 CB SER A 50 -7.099 -6.092 -6.508 1.00 0.00 C ATOM 660 OG SER A 50 -7.442 -7.166 -7.367 1.00 0.00 O ATOM 0 H SER A 50 -6.750 -4.520 -4.597 1.00 0.00 H new ATOM 0 HA SER A 50 -9.023 -6.021 -5.553 1.00 0.00 H new ATOM 0 HB2 SER A 50 -7.212 -5.147 -7.039 1.00 0.00 H new ATOM 0 HB3 SER A 50 -6.051 -6.172 -6.221 1.00 0.00 H new ATOM 0 HG SER A 50 -6.868 -7.146 -8.161 1.00 0.00 H new ATOM 666 N CYS A 51 -6.685 -7.446 -3.718 1.00 0.00 N ATOM 667 CA CYS A 51 -6.375 -8.628 -2.922 1.00 0.00 C ATOM 668 C CYS A 51 -6.506 -8.329 -1.431 1.00 0.00 C ATOM 669 O CYS A 51 -6.648 -9.239 -0.616 1.00 0.00 O ATOM 670 CB CYS A 51 -4.960 -9.120 -3.233 1.00 0.00 C ATOM 671 SG CYS A 51 -3.640 -8.093 -2.509 1.00 0.00 S ATOM 0 H CYS A 51 -6.001 -6.693 -3.639 1.00 0.00 H new ATOM 0 HA CYS A 51 -7.089 -9.409 -3.182 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -4.853 -10.141 -2.867 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.828 -9.153 -4.314 1.00 0.00 H new ATOM 0 HG CYS A 51 -3.696 -6.896 -3.013 1.00 0.00 H new ATOM 676 N MET A 52 -6.456 -7.047 -1.084 1.00 0.00 N ATOM 677 CA MET A 52 -6.571 -6.628 0.308 1.00 0.00 C ATOM 678 C MET A 52 -5.441 -7.216 1.148 1.00 0.00 C ATOM 679 O MET A 52 -5.677 -7.769 2.222 1.00 0.00 O ATOM 680 CB MET A 52 -7.924 -7.054 0.882 1.00 0.00 C ATOM 681 CG MET A 52 -9.099 -6.280 0.306 1.00 0.00 C ATOM 682 SD MET A 52 -10.685 -6.843 0.953 1.00 0.00 S ATOM 683 CE MET A 52 -10.970 -5.635 2.245 1.00 0.00 C ATOM 0 H MET A 52 -6.337 -6.281 -1.747 1.00 0.00 H new ATOM 0 HA MET A 52 -6.497 -5.541 0.341 1.00 0.00 H new ATOM 0 HB2 MET A 52 -8.072 -8.117 0.692 1.00 0.00 H new ATOM 0 HB3 MET A 52 -7.908 -6.923 1.964 1.00 0.00 H new ATOM 0 HG2 MET A 52 -8.975 -5.220 0.529 1.00 0.00 H new ATOM 0 HG3 MET A 52 -9.098 -6.380 -0.779 1.00 0.00 H new ATOM 0 HE1 MET A 52 -11.917 -5.849 2.741 1.00 0.00 H new ATOM 0 HE2 MET A 52 -10.160 -5.683 2.973 1.00 0.00 H new ATOM 0 HE3 MET A 52 -11.007 -4.637 1.808 1.00 0.00 H new ATOM 693 N SER A 53 -4.215 -7.094 0.650 1.00 0.00 N ATOM 694 CA SER A 53 -3.049 -7.618 1.353 1.00 0.00 C ATOM 695 C SER A 53 -2.269 -6.493 2.025 1.00 0.00 C ATOM 696 O SER A 53 -2.258 -5.359 1.545 1.00 0.00 O ATOM 697 CB SER A 53 -2.141 -8.376 0.383 1.00 0.00 C ATOM 698 OG SER A 53 -1.207 -9.180 1.083 1.00 0.00 O ATOM 0 H SER A 53 -4.003 -6.637 -0.237 1.00 0.00 H new ATOM 0 HA SER A 53 -3.398 -8.305 2.124 1.00 0.00 H new ATOM 0 HB2 SER A 53 -2.746 -9.002 -0.272 1.00 0.00 H new ATOM 0 HB3 SER A 53 -1.611 -7.667 -0.253 1.00 0.00 H new ATOM 0 HG SER A 53 -0.541 -9.529 0.455 1.00 0.00 H new ATOM 704 N GLU A 54 -1.618 -6.815 3.138 1.00 0.00 N ATOM 705 CA GLU A 54 -0.835 -5.831 3.877 1.00 0.00 C ATOM 706 C GLU A 54 0.187 -5.154 2.967 1.00 0.00 C ATOM 707 O GLU A 54 0.956 -5.821 2.275 1.00 0.00 O ATOM 708 CB GLU A 54 -0.123 -6.494 5.057 1.00 0.00 C ATOM 709 CG GLU A 54 -1.061 -7.233 5.997 1.00 0.00 C ATOM 710 CD GLU A 54 -0.440 -7.494 7.355 1.00 0.00 C ATOM 711 OE1 GLU A 54 -0.551 -6.617 8.238 1.00 0.00 O ATOM 712 OE2 GLU A 54 0.157 -8.576 7.536 1.00 0.00 O ATOM 0 H GLU A 54 -1.617 -7.749 3.548 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.519 -5.071 4.256 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.621 -7.194 4.675 1.00 0.00 H new ATOM 0 HB3 GLU A 54 0.416 -5.732 5.620 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.974 -6.651 6.125 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -1.349 -8.182 5.545 1.00 0.00 H new ATOM 719 N LYS A 55 0.188 -3.826 2.974 1.00 0.00 N ATOM 720 CA LYS A 55 1.114 -3.057 2.151 1.00 0.00 C ATOM 721 C LYS A 55 2.546 -3.212 2.653 1.00 0.00 C ATOM 722 O LYS A 55 2.822 -3.131 3.851 1.00 0.00 O ATOM 723 CB LYS A 55 0.720 -1.578 2.151 1.00 0.00 C ATOM 724 CG LYS A 55 1.695 -0.689 1.397 1.00 0.00 C ATOM 725 CD LYS A 55 1.291 0.773 1.474 1.00 0.00 C ATOM 726 CE LYS A 55 2.462 1.692 1.162 1.00 0.00 C ATOM 727 NZ LYS A 55 3.542 1.580 2.181 1.00 0.00 N ATOM 0 H LYS A 55 -0.443 -3.259 3.541 1.00 0.00 H new ATOM 0 HA LYS A 55 1.061 -3.441 1.132 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -0.270 -1.474 1.708 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.646 -1.230 3.181 1.00 0.00 H new ATOM 0 HG2 LYS A 55 2.696 -0.813 1.810 1.00 0.00 H new ATOM 0 HG3 LYS A 55 1.740 -1.000 0.353 1.00 0.00 H new ATOM 0 HD2 LYS A 55 0.480 0.965 0.772 1.00 0.00 H new ATOM 0 HD3 LYS A 55 0.909 0.994 2.471 1.00 0.00 H new ATOM 0 HE2 LYS A 55 2.864 1.447 0.179 1.00 0.00 H new ATOM 0 HE3 LYS A 55 2.112 2.723 1.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 4.094 2.461 2.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 3.120 1.416 3.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 4.167 0.785 1.939 1.00 0.00 H new