USER MOD reduce.3.24.130724 H: found=0, std=0, add=166, rem=0, adj=13 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 151:sc= 0.0618 USER MOD Set 1.2: A 37 CYS SG : rot -37:sc= -3.23! USER MOD Set 1.3: A 41 ASN :FLIP amide:sc= -3.39! C(o=-9.2!,f=-7.2!) USER MOD Set 1.4: A 48 CYS SG : rot 30:sc= 1.66 USER MOD Set 1.5: A 51 CYS SG : rot -52:sc= -1.24 USER MOD Set 1.6: A 53 SER OG : rot 100:sc= -1.06 USER MOD Single : A 31 SER OG : rot 35:sc= 0.158 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 CYS SG : rot -43:sc= 0.493 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -0.326 K(o=-0.33,f=-2) USER MOD Single : A 46 ASN : amide:sc= -1.22 K(o=-1.2,f=-4.2!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot -126:sc= 0 USER MOD Single : A 52 MET CE :methyl -114:sc= -1.53 (180deg=-3.78!) USER MOD Single : A 55 LYS NZ :NH3+ 164:sc= 0.717 (180deg=0.115) USER MOD ----------------------------------------------------------------- ATOM 393 N SER A 31 1.800 5.989 -6.027 1.00 0.00 N ATOM 394 CA SER A 31 1.203 4.688 -5.748 1.00 0.00 C ATOM 395 C SER A 31 2.276 3.663 -5.392 1.00 0.00 C ATOM 396 O SER A 31 3.468 3.968 -5.402 1.00 0.00 O ATOM 397 CB SER A 31 0.400 4.203 -6.956 1.00 0.00 C ATOM 398 OG SER A 31 -0.513 5.194 -7.394 1.00 0.00 O ATOM 0 HA SER A 31 0.533 4.798 -4.895 1.00 0.00 H new ATOM 0 HB2 SER A 31 1.080 3.946 -7.769 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.143 3.295 -6.695 1.00 0.00 H new ATOM 0 HG SER A 31 -0.118 6.082 -7.266 1.00 0.00 H new ATOM 404 N TRP A 32 1.842 2.448 -5.078 1.00 0.00 N ATOM 405 CA TRP A 32 2.765 1.377 -4.718 1.00 0.00 C ATOM 406 C TRP A 32 2.355 0.063 -5.372 1.00 0.00 C ATOM 407 O TRP A 32 1.252 -0.435 -5.147 1.00 0.00 O ATOM 408 CB TRP A 32 2.818 1.211 -3.198 1.00 0.00 C ATOM 409 CG TRP A 32 1.463 1.114 -2.564 1.00 0.00 C ATOM 410 CD1 TRP A 32 0.661 2.151 -2.182 1.00 0.00 C ATOM 411 CD2 TRP A 32 0.754 -0.086 -2.237 1.00 0.00 C ATOM 412 NE1 TRP A 32 -0.505 1.668 -1.637 1.00 0.00 N ATOM 413 CE2 TRP A 32 -0.472 0.299 -1.660 1.00 0.00 C ATOM 414 CE3 TRP A 32 1.034 -1.448 -2.377 1.00 0.00 C ATOM 415 CZ2 TRP A 32 -1.413 -0.630 -1.223 1.00 0.00 C ATOM 416 CZ3 TRP A 32 0.099 -2.368 -1.942 1.00 0.00 C ATOM 417 CH2 TRP A 32 -1.113 -1.957 -1.372 1.00 0.00 C ATOM 0 H TRP A 32 0.858 2.180 -5.065 1.00 0.00 H new ATOM 0 HA TRP A 32 3.756 1.648 -5.081 1.00 0.00 H new ATOM 0 HB2 TRP A 32 3.389 0.314 -2.957 1.00 0.00 H new ATOM 0 HB3 TRP A 32 3.354 2.056 -2.766 1.00 0.00 H new ATOM 0 HD1 TRP A 32 0.907 3.197 -2.292 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.270 2.237 -1.274 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.964 -1.776 -2.817 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -2.347 -0.314 -0.782 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.306 -3.423 -2.043 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -1.824 -2.701 -1.044 1.00 0.00 H new ATOM 428 N GLU A 33 3.250 -0.495 -6.181 1.00 0.00 N ATOM 429 CA GLU A 33 2.979 -1.753 -6.868 1.00 0.00 C ATOM 430 C GLU A 33 2.851 -2.901 -5.870 1.00 0.00 C ATOM 431 O GLU A 33 3.820 -3.275 -5.210 1.00 0.00 O ATOM 432 CB GLU A 33 4.089 -2.059 -7.875 1.00 0.00 C ATOM 433 CG GLU A 33 3.853 -3.330 -8.673 1.00 0.00 C ATOM 434 CD GLU A 33 5.097 -3.803 -9.400 1.00 0.00 C ATOM 435 OE1 GLU A 33 6.146 -3.960 -8.742 1.00 0.00 O ATOM 436 OE2 GLU A 33 5.021 -4.015 -10.629 1.00 0.00 O ATOM 0 H GLU A 33 4.168 -0.096 -6.377 1.00 0.00 H new ATOM 0 HA GLU A 33 2.034 -1.651 -7.401 1.00 0.00 H new ATOM 0 HB2 GLU A 33 4.184 -1.220 -8.564 1.00 0.00 H new ATOM 0 HB3 GLU A 33 5.037 -2.144 -7.344 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.508 -4.117 -8.002 1.00 0.00 H new ATOM 0 HG3 GLU A 33 3.057 -3.157 -9.397 1.00 0.00 H new ATOM 443 N CYS A 34 1.648 -3.455 -5.766 1.00 0.00 N ATOM 444 CA CYS A 34 1.391 -4.560 -4.850 1.00 0.00 C ATOM 445 C CYS A 34 2.317 -5.737 -5.143 1.00 0.00 C ATOM 446 O CYS A 34 2.898 -5.829 -6.225 1.00 0.00 O ATOM 447 CB CYS A 34 -0.069 -5.007 -4.953 1.00 0.00 C ATOM 448 SG CYS A 34 -0.536 -6.301 -3.760 1.00 0.00 S ATOM 0 H CYS A 34 0.835 -3.157 -6.305 1.00 0.00 H new ATOM 0 HA CYS A 34 1.586 -4.211 -3.836 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.714 -4.141 -4.805 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.255 -5.374 -5.962 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.797 -6.186 -3.467 1.00 0.00 H new ATOM 453 N SER A 35 2.449 -6.635 -4.172 1.00 0.00 N ATOM 454 CA SER A 35 3.306 -7.804 -4.324 1.00 0.00 C ATOM 455 C SER A 35 2.474 -9.061 -4.560 1.00 0.00 C ATOM 456 O SER A 35 2.874 -9.954 -5.308 1.00 0.00 O ATOM 457 CB SER A 35 4.183 -7.985 -3.084 1.00 0.00 C ATOM 458 OG SER A 35 5.311 -7.127 -3.127 1.00 0.00 O ATOM 0 H SER A 35 1.973 -6.575 -3.272 1.00 0.00 H new ATOM 0 HA SER A 35 3.945 -7.644 -5.192 1.00 0.00 H new ATOM 0 HB2 SER A 35 3.598 -7.777 -2.188 1.00 0.00 H new ATOM 0 HB3 SER A 35 4.513 -9.022 -3.016 1.00 0.00 H new ATOM 0 HG SER A 35 5.855 -7.261 -2.323 1.00 0.00 H new ATOM 464 N VAL A 36 1.313 -9.124 -3.915 1.00 0.00 N ATOM 465 CA VAL A 36 0.423 -10.270 -4.054 1.00 0.00 C ATOM 466 C VAL A 36 -0.197 -10.319 -5.446 1.00 0.00 C ATOM 467 O VAL A 36 0.016 -11.270 -6.199 1.00 0.00 O ATOM 468 CB VAL A 36 -0.703 -10.236 -3.003 1.00 0.00 C ATOM 469 CG1 VAL A 36 -1.836 -11.169 -3.404 1.00 0.00 C ATOM 470 CG2 VAL A 36 -0.161 -10.602 -1.630 1.00 0.00 C ATOM 0 H VAL A 36 0.967 -8.395 -3.291 1.00 0.00 H new ATOM 0 HA VAL A 36 1.029 -11.163 -3.898 1.00 0.00 H new ATOM 0 HB VAL A 36 -1.100 -9.222 -2.953 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -2.622 -11.132 -2.650 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -2.241 -10.857 -4.366 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -1.457 -12.188 -3.483 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -0.970 -10.573 -0.900 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.263 -11.606 -1.662 1.00 0.00 H new ATOM 0 HG23 VAL A 36 0.613 -9.890 -1.343 1.00 0.00 H new ATOM 480 N CYS A 37 -0.964 -9.288 -5.782 1.00 0.00 N ATOM 481 CA CYS A 37 -1.616 -9.212 -7.084 1.00 0.00 C ATOM 482 C CYS A 37 -0.906 -8.211 -7.990 1.00 0.00 C ATOM 483 O CYS A 37 -0.982 -8.305 -9.216 1.00 0.00 O ATOM 484 CB CYS A 37 -3.085 -8.816 -6.920 1.00 0.00 C ATOM 485 SG CYS A 37 -3.332 -7.129 -6.280 1.00 0.00 S ATOM 0 H CYS A 37 -1.150 -8.493 -5.171 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.562 -10.197 -7.548 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.584 -8.904 -7.885 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.568 -9.523 -6.246 1.00 0.00 H new ATOM 0 HG CYS A 37 -2.416 -6.862 -5.397 1.00 0.00 H new ATOM 490 N CYS A 38 -0.216 -7.254 -7.379 1.00 0.00 N ATOM 491 CA CYS A 38 0.508 -6.235 -8.130 1.00 0.00 C ATOM 492 C CYS A 38 -0.458 -5.326 -8.884 1.00 0.00 C ATOM 493 O CYS A 38 -0.273 -5.053 -10.070 1.00 0.00 O ATOM 494 CB CYS A 38 1.482 -6.890 -9.111 1.00 0.00 C ATOM 495 SG CYS A 38 2.629 -8.057 -8.344 1.00 0.00 S ATOM 0 H CYS A 38 -0.143 -7.163 -6.366 1.00 0.00 H new ATOM 0 HA CYS A 38 1.071 -5.628 -7.421 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.911 -7.410 -9.880 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.055 -6.110 -9.612 1.00 0.00 H new ATOM 0 HG CYS A 38 3.075 -7.558 -7.229 1.00 0.00 H new ATOM 501 N VAL A 39 -1.490 -4.861 -8.187 1.00 0.00 N ATOM 502 CA VAL A 39 -2.486 -3.983 -8.790 1.00 0.00 C ATOM 503 C VAL A 39 -2.392 -2.572 -8.220 1.00 0.00 C ATOM 504 O VAL A 39 -2.069 -2.386 -7.047 1.00 0.00 O ATOM 505 CB VAL A 39 -3.913 -4.519 -8.571 1.00 0.00 C ATOM 506 CG1 VAL A 39 -4.941 -3.547 -9.129 1.00 0.00 C ATOM 507 CG2 VAL A 39 -4.069 -5.894 -9.204 1.00 0.00 C ATOM 0 H VAL A 39 -1.658 -5.078 -7.205 1.00 0.00 H new ATOM 0 HA VAL A 39 -2.277 -3.955 -9.859 1.00 0.00 H new ATOM 0 HB VAL A 39 -4.085 -4.616 -7.499 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.943 -3.943 -8.965 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.844 -2.586 -8.625 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.774 -3.415 -10.198 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -5.083 -6.257 -9.039 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -3.877 -5.825 -10.275 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.358 -6.586 -8.752 1.00 0.00 H new ATOM 517 N SER A 40 -2.676 -1.581 -9.059 1.00 0.00 N ATOM 518 CA SER A 40 -2.620 -0.185 -8.640 1.00 0.00 C ATOM 519 C SER A 40 -3.438 0.034 -7.371 1.00 0.00 C ATOM 520 O SER A 40 -4.541 -0.492 -7.232 1.00 0.00 O ATOM 521 CB SER A 40 -3.136 0.725 -9.757 1.00 0.00 C ATOM 522 OG SER A 40 -2.440 0.491 -10.968 1.00 0.00 O ATOM 0 H SER A 40 -2.947 -1.719 -10.033 1.00 0.00 H new ATOM 0 HA SER A 40 -1.580 0.065 -8.429 1.00 0.00 H new ATOM 0 HB2 SER A 40 -4.202 0.553 -9.907 1.00 0.00 H new ATOM 0 HB3 SER A 40 -3.020 1.768 -9.463 1.00 0.00 H new ATOM 0 HG SER A 40 -2.790 1.083 -11.666 1.00 0.00 H new ATOM 528 N ASN A 41 -2.887 0.815 -6.448 1.00 0.00 N ATOM 529 CA ASN A 41 -3.564 1.104 -5.189 1.00 0.00 C ATOM 530 C ASN A 41 -3.435 2.581 -4.828 1.00 0.00 C ATOM 531 O ASN A 41 -2.758 3.342 -5.519 1.00 0.00 O ATOM 532 CB ASN A 41 -2.987 0.241 -4.065 1.00 0.00 C ATOM 533 CG ASN A 41 -2.615 -1.151 -4.538 1.00 0.00 C ATOM 534 OD1 ASN A 41 -3.582 -1.858 -5.112 1.00 0.00 O flip ATOM 535 ND2 ASN A 41 -1.472 -1.584 -4.390 1.00 0.00 N flip ATOM 0 H ASN A 41 -1.974 1.259 -6.548 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.621 0.869 -5.312 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.104 0.729 -3.652 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.716 0.165 -3.258 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -0.761 -1.005 -3.943 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -1.236 -2.522 -4.714 1.00 0.00 H new ATOM 542 N ASN A 42 -4.087 2.979 -3.741 1.00 0.00 N ATOM 543 CA ASN A 42 -4.045 4.365 -3.288 1.00 0.00 C ATOM 544 C ASN A 42 -2.872 4.592 -2.340 1.00 0.00 C ATOM 545 O ASN A 42 -2.773 3.951 -1.294 1.00 0.00 O ATOM 546 CB ASN A 42 -5.357 4.736 -2.593 1.00 0.00 C ATOM 547 CG ASN A 42 -6.570 4.450 -3.456 1.00 0.00 C ATOM 548 OD1 ASN A 42 -6.806 3.310 -3.857 1.00 0.00 O ATOM 549 ND2 ASN A 42 -7.347 5.487 -3.746 1.00 0.00 N ATOM 0 H ASN A 42 -4.651 2.362 -3.157 1.00 0.00 H new ATOM 0 HA ASN A 42 -3.911 5.003 -4.162 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -5.440 4.180 -1.659 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -5.341 5.795 -2.334 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -8.178 5.356 -4.323 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -7.113 6.414 -3.392 1.00 0.00 H new ATOM 556 N ALA A 43 -1.985 5.509 -2.714 1.00 0.00 N ATOM 557 CA ALA A 43 -0.820 5.823 -1.896 1.00 0.00 C ATOM 558 C ALA A 43 -1.185 5.871 -0.416 1.00 0.00 C ATOM 559 O ALA A 43 -0.471 5.329 0.426 1.00 0.00 O ATOM 560 CB ALA A 43 -0.209 7.145 -2.335 1.00 0.00 C ATOM 0 H ALA A 43 -2.051 6.047 -3.578 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.084 5.031 -2.035 1.00 0.00 H new ATOM 0 HB1 ALA A 43 0.660 7.368 -1.716 1.00 0.00 H new ATOM 0 HB2 ALA A 43 0.097 7.076 -3.379 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.946 7.941 -2.225 1.00 0.00 H new ATOM 566 N GLU A 44 -2.301 6.525 -0.108 1.00 0.00 N ATOM 567 CA GLU A 44 -2.758 6.645 1.272 1.00 0.00 C ATOM 568 C GLU A 44 -3.186 5.288 1.823 1.00 0.00 C ATOM 569 O GLU A 44 -2.937 4.972 2.986 1.00 0.00 O ATOM 570 CB GLU A 44 -3.921 7.635 1.362 1.00 0.00 C ATOM 571 CG GLU A 44 -5.156 7.195 0.595 1.00 0.00 C ATOM 572 CD GLU A 44 -6.392 7.989 0.971 1.00 0.00 C ATOM 573 OE1 GLU A 44 -6.553 8.302 2.170 1.00 0.00 O ATOM 574 OE2 GLU A 44 -7.197 8.299 0.068 1.00 0.00 O ATOM 0 H GLU A 44 -2.904 6.979 -0.794 1.00 0.00 H new ATOM 0 HA GLU A 44 -1.927 7.016 1.873 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.186 7.777 2.410 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -3.593 8.603 0.982 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -4.972 7.302 -0.474 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -5.338 6.137 0.783 1.00 0.00 H new ATOM 581 N ASP A 45 -3.833 4.491 0.979 1.00 0.00 N ATOM 582 CA ASP A 45 -4.296 3.168 1.380 1.00 0.00 C ATOM 583 C ASP A 45 -3.132 2.307 1.862 1.00 0.00 C ATOM 584 O ASP A 45 -2.240 1.963 1.087 1.00 0.00 O ATOM 585 CB ASP A 45 -5.008 2.479 0.215 1.00 0.00 C ATOM 586 CG ASP A 45 -6.450 2.925 0.073 1.00 0.00 C ATOM 587 OD1 ASP A 45 -6.702 4.146 0.136 1.00 0.00 O ATOM 588 OD2 ASP A 45 -7.327 2.052 -0.099 1.00 0.00 O ATOM 0 H ASP A 45 -4.048 4.738 0.013 1.00 0.00 H new ATOM 0 HA ASP A 45 -4.999 3.291 2.204 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -4.472 2.690 -0.711 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -4.977 1.399 0.362 1.00 0.00 H new ATOM 593 N ASN A 46 -3.147 1.965 3.146 1.00 0.00 N ATOM 594 CA ASN A 46 -2.092 1.146 3.731 1.00 0.00 C ATOM 595 C ASN A 46 -2.311 -0.331 3.415 1.00 0.00 C ATOM 596 O ASN A 46 -1.669 -1.204 3.999 1.00 0.00 O ATOM 597 CB ASN A 46 -2.038 1.352 5.246 1.00 0.00 C ATOM 598 CG ASN A 46 -1.884 2.813 5.625 1.00 0.00 C ATOM 599 OD1 ASN A 46 -1.767 3.681 4.760 1.00 0.00 O ATOM 600 ND2 ASN A 46 -1.882 3.090 6.924 1.00 0.00 N ATOM 0 H ASN A 46 -3.878 2.242 3.801 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.142 1.456 3.295 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -2.948 0.956 5.697 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -1.205 0.783 5.658 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -1.781 4.055 7.240 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -1.982 2.338 7.606 1.00 0.00 H new ATOM 607 N LYS A 47 -3.221 -0.603 2.487 1.00 0.00 N ATOM 608 CA LYS A 47 -3.525 -1.973 2.091 1.00 0.00 C ATOM 609 C LYS A 47 -4.019 -2.026 0.648 1.00 0.00 C ATOM 610 O LYS A 47 -4.285 -0.992 0.034 1.00 0.00 O ATOM 611 CB LYS A 47 -4.579 -2.574 3.024 1.00 0.00 C ATOM 612 CG LYS A 47 -3.991 -3.242 4.255 1.00 0.00 C ATOM 613 CD LYS A 47 -4.953 -4.255 4.852 1.00 0.00 C ATOM 614 CE LYS A 47 -5.951 -3.592 5.788 1.00 0.00 C ATOM 615 NZ LYS A 47 -5.351 -3.296 7.119 1.00 0.00 N ATOM 0 H LYS A 47 -3.762 0.108 1.994 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.608 -2.557 2.164 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -5.264 -1.787 3.340 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -5.168 -3.305 2.470 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.057 -3.738 3.990 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.749 -2.485 5.001 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.488 -4.766 4.051 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.392 -5.015 5.396 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.311 -2.667 5.338 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.816 -4.242 5.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.063 -2.845 7.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -5.030 -4.182 7.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.541 -2.655 7.000 1.00 0.00 H new ATOM 629 N CYS A 48 -4.140 -3.236 0.113 1.00 0.00 N ATOM 630 CA CYS A 48 -4.602 -3.424 -1.257 1.00 0.00 C ATOM 631 C CYS A 48 -6.119 -3.592 -1.300 1.00 0.00 C ATOM 632 O CYS A 48 -6.770 -3.724 -0.264 1.00 0.00 O ATOM 633 CB CYS A 48 -3.925 -4.644 -1.883 1.00 0.00 C ATOM 634 SG CYS A 48 -3.854 -4.602 -3.703 1.00 0.00 S ATOM 0 H CYS A 48 -3.924 -4.102 0.608 1.00 0.00 H new ATOM 0 HA CYS A 48 -4.335 -2.536 -1.830 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.911 -4.724 -1.492 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.458 -5.542 -1.571 1.00 0.00 H new ATOM 0 HG CYS A 48 -3.785 -3.368 -4.106 1.00 0.00 H new ATOM 639 N VAL A 49 -6.675 -3.586 -2.508 1.00 0.00 N ATOM 640 CA VAL A 49 -8.113 -3.739 -2.688 1.00 0.00 C ATOM 641 C VAL A 49 -8.437 -5.000 -3.482 1.00 0.00 C ATOM 642 O VAL A 49 -9.435 -5.671 -3.221 1.00 0.00 O ATOM 643 CB VAL A 49 -8.722 -2.522 -3.409 1.00 0.00 C ATOM 644 CG1 VAL A 49 -8.467 -1.249 -2.615 1.00 0.00 C ATOM 645 CG2 VAL A 49 -8.160 -2.402 -4.818 1.00 0.00 C ATOM 0 H VAL A 49 -6.151 -3.477 -3.376 1.00 0.00 H new ATOM 0 HA VAL A 49 -8.549 -3.818 -1.692 1.00 0.00 H new ATOM 0 HB VAL A 49 -9.800 -2.667 -3.483 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -8.904 -0.399 -3.139 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -8.921 -1.339 -1.628 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -7.393 -1.096 -2.508 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -8.601 -1.537 -5.313 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -7.078 -2.280 -4.769 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -8.398 -3.304 -5.383 1.00 0.00 H new ATOM 655 N SER A 50 -7.585 -5.316 -4.452 1.00 0.00 N ATOM 656 CA SER A 50 -7.782 -6.495 -5.287 1.00 0.00 C ATOM 657 C SER A 50 -7.559 -7.773 -4.484 1.00 0.00 C ATOM 658 O SER A 50 -8.312 -8.739 -4.610 1.00 0.00 O ATOM 659 CB SER A 50 -6.832 -6.461 -6.486 1.00 0.00 C ATOM 660 OG SER A 50 -6.942 -7.644 -7.258 1.00 0.00 O ATOM 0 H SER A 50 -6.752 -4.772 -4.679 1.00 0.00 H new ATOM 0 HA SER A 50 -8.811 -6.487 -5.647 1.00 0.00 H new ATOM 0 HB2 SER A 50 -7.058 -5.595 -7.108 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.806 -6.345 -6.138 1.00 0.00 H new ATOM 0 HG SER A 50 -6.057 -8.052 -7.359 1.00 0.00 H new ATOM 666 N CYS A 51 -6.519 -7.771 -3.658 1.00 0.00 N ATOM 667 CA CYS A 51 -6.194 -8.929 -2.833 1.00 0.00 C ATOM 668 C CYS A 51 -6.402 -8.619 -1.354 1.00 0.00 C ATOM 669 O CYS A 51 -6.569 -9.524 -0.537 1.00 0.00 O ATOM 670 CB CYS A 51 -4.748 -9.365 -3.076 1.00 0.00 C ATOM 671 SG CYS A 51 -3.505 -8.134 -2.567 1.00 0.00 S ATOM 0 H CYS A 51 -5.886 -6.980 -3.542 1.00 0.00 H new ATOM 0 HA CYS A 51 -6.863 -9.742 -3.113 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -4.565 -10.295 -2.538 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.618 -9.580 -4.137 1.00 0.00 H new ATOM 0 HG CYS A 51 -3.788 -6.984 -3.104 1.00 0.00 H new ATOM 676 N MET A 52 -6.392 -7.333 -1.017 1.00 0.00 N ATOM 677 CA MET A 52 -6.581 -6.903 0.363 1.00 0.00 C ATOM 678 C MET A 52 -5.442 -7.400 1.248 1.00 0.00 C ATOM 679 O MET A 52 -5.671 -7.889 2.355 1.00 0.00 O ATOM 680 CB MET A 52 -7.919 -7.413 0.900 1.00 0.00 C ATOM 681 CG MET A 52 -9.119 -6.919 0.109 1.00 0.00 C ATOM 682 SD MET A 52 -9.749 -5.341 0.715 1.00 0.00 S ATOM 683 CE MET A 52 -10.825 -4.865 -0.636 1.00 0.00 C ATOM 0 H MET A 52 -6.255 -6.571 -1.681 1.00 0.00 H new ATOM 0 HA MET A 52 -6.582 -5.813 0.381 1.00 0.00 H new ATOM 0 HB2 MET A 52 -7.913 -8.503 0.892 1.00 0.00 H new ATOM 0 HB3 MET A 52 -8.026 -7.102 1.939 1.00 0.00 H new ATOM 0 HG2 MET A 52 -8.840 -6.816 -0.940 1.00 0.00 H new ATOM 0 HG3 MET A 52 -9.912 -7.665 0.156 1.00 0.00 H new ATOM 0 HE1 MET A 52 -10.428 -3.973 -1.120 1.00 0.00 H new ATOM 0 HE2 MET A 52 -10.880 -5.677 -1.361 1.00 0.00 H new ATOM 0 HE3 MET A 52 -11.822 -4.655 -0.250 1.00 0.00 H new ATOM 693 N SER A 53 -4.215 -7.273 0.754 1.00 0.00 N ATOM 694 CA SER A 53 -3.041 -7.714 1.498 1.00 0.00 C ATOM 695 C SER A 53 -2.290 -6.522 2.084 1.00 0.00 C ATOM 696 O SER A 53 -2.386 -5.405 1.576 1.00 0.00 O ATOM 697 CB SER A 53 -2.110 -8.523 0.592 1.00 0.00 C ATOM 698 OG SER A 53 -2.627 -9.821 0.360 1.00 0.00 O ATOM 0 H SER A 53 -4.008 -6.868 -0.159 1.00 0.00 H new ATOM 0 HA SER A 53 -3.378 -8.348 2.318 1.00 0.00 H new ATOM 0 HB2 SER A 53 -1.981 -8.004 -0.358 1.00 0.00 H new ATOM 0 HB3 SER A 53 -1.124 -8.597 1.051 1.00 0.00 H new ATOM 0 HG SER A 53 -3.060 -9.849 -0.519 1.00 0.00 H new ATOM 704 N GLU A 54 -1.543 -6.769 3.155 1.00 0.00 N ATOM 705 CA GLU A 54 -0.776 -5.716 3.810 1.00 0.00 C ATOM 706 C GLU A 54 0.198 -5.065 2.834 1.00 0.00 C ATOM 707 O GLU A 54 0.770 -5.731 1.971 1.00 0.00 O ATOM 708 CB GLU A 54 -0.012 -6.282 5.009 1.00 0.00 C ATOM 709 CG GLU A 54 -0.876 -6.479 6.244 1.00 0.00 C ATOM 710 CD GLU A 54 -0.907 -5.254 7.136 1.00 0.00 C ATOM 711 OE1 GLU A 54 0.078 -5.029 7.869 1.00 0.00 O ATOM 712 OE2 GLU A 54 -1.917 -4.519 7.101 1.00 0.00 O ATOM 0 H GLU A 54 -1.453 -7.688 3.587 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.475 -4.956 4.159 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.430 -7.238 4.729 1.00 0.00 H new ATOM 0 HB3 GLU A 54 0.811 -5.610 5.255 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.892 -6.725 5.936 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.500 -7.329 6.814 1.00 0.00 H new ATOM 719 N LYS A 55 0.383 -3.756 2.975 1.00 0.00 N ATOM 720 CA LYS A 55 1.288 -3.012 2.108 1.00 0.00 C ATOM 721 C LYS A 55 2.722 -3.089 2.623 1.00 0.00 C ATOM 722 O LYS A 55 2.989 -2.920 3.813 1.00 0.00 O ATOM 723 CB LYS A 55 0.848 -1.550 2.011 1.00 0.00 C ATOM 724 CG LYS A 55 1.815 -0.674 1.235 1.00 0.00 C ATOM 725 CD LYS A 55 1.355 0.774 1.204 1.00 0.00 C ATOM 726 CE LYS A 55 2.533 1.732 1.118 1.00 0.00 C ATOM 727 NZ LYS A 55 3.091 1.802 -0.261 1.00 0.00 N ATOM 0 H LYS A 55 -0.083 -3.189 3.683 1.00 0.00 H new ATOM 0 HA LYS A 55 1.252 -3.463 1.116 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -0.132 -1.505 1.535 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.733 -1.147 3.017 1.00 0.00 H new ATOM 0 HG2 LYS A 55 2.804 -0.733 1.689 1.00 0.00 H new ATOM 0 HG3 LYS A 55 1.909 -1.049 0.216 1.00 0.00 H new ATOM 0 HD2 LYS A 55 0.696 0.929 0.350 1.00 0.00 H new ATOM 0 HD3 LYS A 55 0.773 0.991 2.100 1.00 0.00 H new ATOM 0 HE2 LYS A 55 2.216 2.726 1.433 1.00 0.00 H new ATOM 0 HE3 LYS A 55 3.313 1.412 1.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 3.697 2.643 -0.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 3.654 0.948 -0.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 2.312 1.864 -0.948 1.00 0.00 H new