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 138:sc= -0.115 USER MOD Set 1.2: A 37 CYS SG : rot -55:sc= -2.03 USER MOD Set 1.3: A 41 ASN :FLIP amide:sc= 1.19 F(o=-6.6,f=-2.5) USER MOD Set 1.4: A 48 CYS SG : rot 23:sc= 2.01 USER MOD Set 1.5: A 51 CYS SG : rot -59:sc= -3.57! USER MOD Single : A 31 SER OG : rot 24:sc= 0.179 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 CYS SG : rot -78:sc= -0.192 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=-0.33) 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 180:sc= 0 USER MOD Single : A 52 MET CE :methyl -161:sc= -0.0409 (180deg=-0.348) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ -156:sc= -0.1 (180deg=-0.535) USER MOD ----------------------------------------------------------------- ATOM 393 N SER A 31 2.073 6.080 -5.489 1.00 0.00 N ATOM 394 CA SER A 31 1.362 4.821 -5.302 1.00 0.00 C ATOM 395 C SER A 31 2.339 3.682 -5.024 1.00 0.00 C ATOM 396 O SER A 31 3.555 3.875 -5.039 1.00 0.00 O ATOM 397 CB SER A 31 0.522 4.496 -6.538 1.00 0.00 C ATOM 398 OG SER A 31 -0.287 5.599 -6.910 1.00 0.00 O ATOM 0 HA SER A 31 0.702 4.930 -4.441 1.00 0.00 H new ATOM 0 HB2 SER A 31 1.177 4.226 -7.366 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.109 3.630 -6.335 1.00 0.00 H new ATOM 0 HG SER A 31 0.109 6.426 -6.565 1.00 0.00 H new ATOM 404 N TRP A 32 1.798 2.496 -4.771 1.00 0.00 N ATOM 405 CA TRP A 32 2.621 1.325 -4.489 1.00 0.00 C ATOM 406 C TRP A 32 2.127 0.112 -5.268 1.00 0.00 C ATOM 407 O TRP A 32 0.934 -0.190 -5.272 1.00 0.00 O ATOM 408 CB TRP A 32 2.616 1.021 -2.990 1.00 0.00 C ATOM 409 CG TRP A 32 1.238 0.937 -2.406 1.00 0.00 C ATOM 410 CD1 TRP A 32 0.363 1.968 -2.218 1.00 0.00 C ATOM 411 CD2 TRP A 32 0.578 -0.243 -1.933 1.00 0.00 C ATOM 412 NE1 TRP A 32 -0.801 1.501 -1.656 1.00 0.00 N ATOM 413 CE2 TRP A 32 -0.694 0.148 -1.473 1.00 0.00 C ATOM 414 CE3 TRP A 32 0.938 -1.591 -1.856 1.00 0.00 C ATOM 415 CZ2 TRP A 32 -1.605 -0.762 -0.942 1.00 0.00 C ATOM 416 CZ3 TRP A 32 0.033 -2.493 -1.329 1.00 0.00 C ATOM 417 CH2 TRP A 32 -1.227 -2.076 -0.878 1.00 0.00 C ATOM 0 H TRP A 32 0.794 2.319 -4.755 1.00 0.00 H new ATOM 0 HA TRP A 32 3.641 1.545 -4.804 1.00 0.00 H new ATOM 0 HB2 TRP A 32 3.135 0.078 -2.816 1.00 0.00 H new ATOM 0 HB3 TRP A 32 3.178 1.795 -2.468 1.00 0.00 H new ATOM 0 HD1 TRP A 32 0.557 2.999 -2.473 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.613 2.070 -1.414 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.906 -1.922 -2.202 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -2.576 -0.442 -0.593 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.301 -3.537 -1.264 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -1.913 -2.805 -0.472 1.00 0.00 H new ATOM 428 N GLU A 33 3.051 -0.580 -5.927 1.00 0.00 N ATOM 429 CA GLU A 33 2.707 -1.761 -6.710 1.00 0.00 C ATOM 430 C GLU A 33 2.720 -3.014 -5.840 1.00 0.00 C ATOM 431 O GLU A 33 3.769 -3.431 -5.348 1.00 0.00 O ATOM 432 CB GLU A 33 3.681 -1.928 -7.878 1.00 0.00 C ATOM 433 CG GLU A 33 3.381 -3.132 -8.754 1.00 0.00 C ATOM 434 CD GLU A 33 4.057 -4.396 -8.260 1.00 0.00 C ATOM 435 OE1 GLU A 33 5.021 -4.284 -7.474 1.00 0.00 O ATOM 436 OE2 GLU A 33 3.622 -5.497 -8.658 1.00 0.00 O ATOM 0 H GLU A 33 4.043 -0.343 -5.934 1.00 0.00 H new ATOM 0 HA GLU A 33 1.700 -1.623 -7.103 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.656 -1.028 -8.492 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.694 -2.019 -7.485 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.303 -3.291 -8.790 1.00 0.00 H new ATOM 0 HG3 GLU A 33 3.707 -2.925 -9.773 1.00 0.00 H new ATOM 443 N CYS A 34 1.547 -3.611 -5.654 1.00 0.00 N ATOM 444 CA CYS A 34 1.421 -4.815 -4.842 1.00 0.00 C ATOM 445 C CYS A 34 2.405 -5.887 -5.303 1.00 0.00 C ATOM 446 O CYS A 34 3.061 -5.739 -6.335 1.00 0.00 O ATOM 447 CB CYS A 34 -0.008 -5.356 -4.913 1.00 0.00 C ATOM 448 SG CYS A 34 -0.545 -6.236 -3.411 1.00 0.00 S ATOM 0 H CYS A 34 0.670 -3.280 -6.055 1.00 0.00 H new ATOM 0 HA CYS A 34 1.653 -4.553 -3.810 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.690 -4.527 -5.099 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.088 -6.031 -5.765 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.765 -5.894 -3.121 1.00 0.00 H new ATOM 453 N SER A 35 2.502 -6.965 -4.532 1.00 0.00 N ATOM 454 CA SER A 35 3.408 -8.060 -4.859 1.00 0.00 C ATOM 455 C SER A 35 2.633 -9.351 -5.107 1.00 0.00 C ATOM 456 O SER A 35 2.990 -10.146 -5.976 1.00 0.00 O ATOM 457 CB SER A 35 4.419 -8.268 -3.730 1.00 0.00 C ATOM 458 OG SER A 35 3.795 -8.810 -2.579 1.00 0.00 O ATOM 0 H SER A 35 1.964 -7.104 -3.676 1.00 0.00 H new ATOM 0 HA SER A 35 3.942 -7.796 -5.772 1.00 0.00 H new ATOM 0 HB2 SER A 35 5.212 -8.936 -4.066 1.00 0.00 H new ATOM 0 HB3 SER A 35 4.889 -7.317 -3.479 1.00 0.00 H new ATOM 0 HG SER A 35 4.463 -8.935 -1.873 1.00 0.00 H new ATOM 464 N VAL A 36 1.569 -9.552 -4.336 1.00 0.00 N ATOM 465 CA VAL A 36 0.741 -10.745 -4.471 1.00 0.00 C ATOM 466 C VAL A 36 -0.123 -10.675 -5.725 1.00 0.00 C ATOM 467 O VAL A 36 -0.235 -11.649 -6.471 1.00 0.00 O ATOM 468 CB VAL A 36 -0.169 -10.938 -3.244 1.00 0.00 C ATOM 469 CG1 VAL A 36 0.664 -11.181 -1.994 1.00 0.00 C ATOM 470 CG2 VAL A 36 -1.080 -9.734 -3.062 1.00 0.00 C ATOM 0 H VAL A 36 1.260 -8.904 -3.611 1.00 0.00 H new ATOM 0 HA VAL A 36 1.420 -11.594 -4.548 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.794 -11.815 -3.411 1.00 0.00 H new ATOM 0 HG11 VAL A 36 0.004 -11.315 -1.137 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.270 -12.077 -2.129 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.316 -10.325 -1.819 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -1.716 -9.888 -2.190 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -0.475 -8.839 -2.917 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.702 -9.611 -3.948 1.00 0.00 H new ATOM 480 N CYS A 37 -0.732 -9.516 -5.953 1.00 0.00 N ATOM 481 CA CYS A 37 -1.587 -9.317 -7.117 1.00 0.00 C ATOM 482 C CYS A 37 -0.965 -8.315 -8.084 1.00 0.00 C ATOM 483 O CYS A 37 -1.358 -8.233 -9.249 1.00 0.00 O ATOM 484 CB CYS A 37 -2.971 -8.832 -6.682 1.00 0.00 C ATOM 485 SG CYS A 37 -3.002 -7.111 -6.085 1.00 0.00 S ATOM 0 H CYS A 37 -0.649 -8.700 -5.347 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.689 -10.274 -7.629 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.658 -8.926 -7.523 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.342 -9.486 -5.893 1.00 0.00 H new ATOM 0 HG CYS A 37 -2.144 -6.972 -5.118 1.00 0.00 H new ATOM 490 N CYS A 38 0.008 -7.554 -7.594 1.00 0.00 N ATOM 491 CA CYS A 38 0.685 -6.556 -8.415 1.00 0.00 C ATOM 492 C CYS A 38 -0.320 -5.593 -9.039 1.00 0.00 C ATOM 493 O CYS A 38 -0.261 -5.307 -10.235 1.00 0.00 O ATOM 494 CB CYS A 38 1.505 -7.238 -9.510 1.00 0.00 C ATOM 495 SG CYS A 38 2.754 -8.389 -8.890 1.00 0.00 S ATOM 0 H CYS A 38 0.345 -7.609 -6.633 1.00 0.00 H new ATOM 0 HA CYS A 38 1.355 -5.986 -7.772 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.828 -7.776 -10.174 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.998 -6.473 -10.110 1.00 0.00 H new ATOM 0 HG CYS A 38 3.786 -7.722 -8.467 1.00 0.00 H new ATOM 501 N VAL A 39 -1.243 -5.096 -8.221 1.00 0.00 N ATOM 502 CA VAL A 39 -2.261 -4.166 -8.693 1.00 0.00 C ATOM 503 C VAL A 39 -2.020 -2.764 -8.145 1.00 0.00 C ATOM 504 O VAL A 39 -1.604 -2.597 -6.998 1.00 0.00 O ATOM 505 CB VAL A 39 -3.674 -4.628 -8.289 1.00 0.00 C ATOM 506 CG1 VAL A 39 -4.704 -3.566 -8.643 1.00 0.00 C ATOM 507 CG2 VAL A 39 -4.011 -5.953 -8.955 1.00 0.00 C ATOM 0 H VAL A 39 -1.306 -5.322 -7.228 1.00 0.00 H new ATOM 0 HA VAL A 39 -2.191 -4.145 -9.781 1.00 0.00 H new ATOM 0 HB VAL A 39 -3.695 -4.775 -7.209 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.696 -3.910 -8.350 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.470 -2.642 -8.115 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.685 -3.385 -9.718 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -5.013 -6.265 -8.659 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -3.973 -5.836 -10.038 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.289 -6.709 -8.646 1.00 0.00 H new ATOM 517 N SER A 40 -2.287 -1.757 -8.971 1.00 0.00 N ATOM 518 CA SER A 40 -2.096 -0.368 -8.571 1.00 0.00 C ATOM 519 C SER A 40 -2.971 -0.025 -7.369 1.00 0.00 C ATOM 520 O SER A 40 -4.147 -0.382 -7.321 1.00 0.00 O ATOM 521 CB SER A 40 -2.419 0.569 -9.735 1.00 0.00 C ATOM 522 OG SER A 40 -3.703 0.297 -10.269 1.00 0.00 O ATOM 0 H SER A 40 -2.636 -1.878 -9.922 1.00 0.00 H new ATOM 0 HA SER A 40 -1.052 -0.237 -8.288 1.00 0.00 H new ATOM 0 HB2 SER A 40 -2.375 1.604 -9.396 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.666 0.457 -10.515 1.00 0.00 H new ATOM 0 HG SER A 40 -3.886 0.911 -11.011 1.00 0.00 H new ATOM 528 N ASN A 41 -2.386 0.671 -6.399 1.00 0.00 N ATOM 529 CA ASN A 41 -3.111 1.063 -5.195 1.00 0.00 C ATOM 530 C ASN A 41 -2.887 2.539 -4.882 1.00 0.00 C ATOM 531 O ASN A 41 -2.142 3.226 -5.580 1.00 0.00 O ATOM 532 CB ASN A 41 -2.671 0.205 -4.008 1.00 0.00 C ATOM 533 CG ASN A 41 -2.353 -1.222 -4.411 1.00 0.00 C ATOM 534 OD1 ASN A 41 -3.350 -1.924 -4.938 1.00 0.00 O flip ATOM 535 ND2 ASN A 41 -1.225 -1.687 -4.251 1.00 0.00 N flip ATOM 0 H ASN A 41 -1.413 0.975 -6.423 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.175 0.905 -5.373 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -1.792 0.653 -3.546 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.459 0.200 -3.255 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -0.489 -1.111 -3.842 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -1.026 -2.648 -4.527 1.00 0.00 H new ATOM 542 N ASN A 42 -3.537 3.019 -3.827 1.00 0.00 N ATOM 543 CA ASN A 42 -3.408 4.414 -3.420 1.00 0.00 C ATOM 544 C ASN A 42 -2.468 4.549 -2.227 1.00 0.00 C ATOM 545 O ASN A 42 -2.734 4.014 -1.150 1.00 0.00 O ATOM 546 CB ASN A 42 -4.781 4.993 -3.070 1.00 0.00 C ATOM 547 CG ASN A 42 -5.870 4.503 -4.004 1.00 0.00 C ATOM 548 OD1 ASN A 42 -6.809 3.828 -3.581 1.00 0.00 O ATOM 549 ND2 ASN A 42 -5.750 4.841 -5.283 1.00 0.00 N ATOM 0 H ASN A 42 -4.158 2.463 -3.239 1.00 0.00 H new ATOM 0 HA ASN A 42 -2.987 4.973 -4.256 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -5.036 4.722 -2.045 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -4.734 6.081 -3.110 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -6.453 4.540 -5.958 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -4.955 5.402 -5.590 1.00 0.00 H new ATOM 556 N ALA A 43 -1.367 5.267 -2.425 1.00 0.00 N ATOM 557 CA ALA A 43 -0.389 5.474 -1.365 1.00 0.00 C ATOM 558 C ALA A 43 -1.070 5.615 -0.008 1.00 0.00 C ATOM 559 O ALA A 43 -0.524 5.207 1.016 1.00 0.00 O ATOM 560 CB ALA A 43 0.459 6.702 -1.662 1.00 0.00 C ATOM 0 H ALA A 43 -1.130 5.715 -3.310 1.00 0.00 H new ATOM 0 HA ALA A 43 0.259 4.598 -1.327 1.00 0.00 H new ATOM 0 HB1 ALA A 43 1.185 6.845 -0.862 1.00 0.00 H new ATOM 0 HB2 ALA A 43 0.983 6.562 -2.607 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.183 7.580 -1.730 1.00 0.00 H new ATOM 566 N GLU A 44 -2.266 6.196 -0.010 1.00 0.00 N ATOM 567 CA GLU A 44 -3.021 6.392 1.222 1.00 0.00 C ATOM 568 C GLU A 44 -3.492 5.056 1.790 1.00 0.00 C ATOM 569 O GLU A 44 -3.324 4.780 2.978 1.00 0.00 O ATOM 570 CB GLU A 44 -4.223 7.304 0.971 1.00 0.00 C ATOM 571 CG GLU A 44 -3.844 8.686 0.466 1.00 0.00 C ATOM 572 CD GLU A 44 -3.368 8.671 -0.974 1.00 0.00 C ATOM 573 OE1 GLU A 44 -4.207 8.457 -1.874 1.00 0.00 O ATOM 574 OE2 GLU A 44 -2.157 8.874 -1.200 1.00 0.00 O ATOM 0 H GLU A 44 -2.732 6.539 -0.850 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.362 6.865 1.950 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.883 6.829 0.245 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -4.789 7.407 1.897 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -4.705 9.349 0.553 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -3.059 9.098 1.100 1.00 0.00 H new ATOM 581 N ASP A 45 -4.083 4.231 0.933 1.00 0.00 N ATOM 582 CA ASP A 45 -4.578 2.923 1.347 1.00 0.00 C ATOM 583 C ASP A 45 -3.443 2.057 1.883 1.00 0.00 C ATOM 584 O ASP A 45 -2.585 1.603 1.126 1.00 0.00 O ATOM 585 CB ASP A 45 -5.265 2.219 0.176 1.00 0.00 C ATOM 586 CG ASP A 45 -6.578 2.875 -0.205 1.00 0.00 C ATOM 587 OD1 ASP A 45 -6.616 4.120 -0.290 1.00 0.00 O ATOM 588 OD2 ASP A 45 -7.567 2.143 -0.416 1.00 0.00 O ATOM 0 H ASP A 45 -4.231 4.445 -0.053 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.304 3.073 2.146 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -4.598 2.220 -0.686 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -5.446 1.177 0.438 1.00 0.00 H new ATOM 593 N ASN A 46 -3.444 1.832 3.193 1.00 0.00 N ATOM 594 CA ASN A 46 -2.412 1.021 3.830 1.00 0.00 C ATOM 595 C ASN A 46 -2.497 -0.430 3.366 1.00 0.00 C ATOM 596 O ASN A 46 -1.542 -1.194 3.503 1.00 0.00 O ATOM 597 CB ASN A 46 -2.548 1.091 5.353 1.00 0.00 C ATOM 598 CG ASN A 46 -2.116 2.433 5.911 1.00 0.00 C ATOM 599 OD1 ASN A 46 -2.918 3.361 6.018 1.00 0.00 O ATOM 600 ND2 ASN A 46 -0.842 2.541 6.271 1.00 0.00 N ATOM 0 H ASN A 46 -4.147 2.199 3.834 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.440 1.420 3.540 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -3.585 0.902 5.632 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -1.947 0.302 5.805 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -0.493 3.420 6.654 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -0.213 1.745 6.164 1.00 0.00 H new ATOM 607 N LYS A 47 -3.648 -0.803 2.817 1.00 0.00 N ATOM 608 CA LYS A 47 -3.859 -2.161 2.330 1.00 0.00 C ATOM 609 C LYS A 47 -4.335 -2.152 0.881 1.00 0.00 C ATOM 610 O LYS A 47 -4.739 -1.114 0.356 1.00 0.00 O ATOM 611 CB LYS A 47 -4.880 -2.887 3.209 1.00 0.00 C ATOM 612 CG LYS A 47 -4.255 -3.643 4.369 1.00 0.00 C ATOM 613 CD LYS A 47 -5.303 -4.394 5.174 1.00 0.00 C ATOM 614 CE LYS A 47 -6.313 -3.444 5.797 1.00 0.00 C ATOM 615 NZ LYS A 47 -7.246 -4.151 6.718 1.00 0.00 N ATOM 0 H LYS A 47 -4.449 -0.183 2.698 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.907 -2.689 2.378 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -5.591 -2.160 3.601 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -5.445 -3.586 2.593 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.514 -4.346 3.989 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.728 -2.944 5.018 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.820 -5.104 4.528 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.815 -4.973 5.958 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.786 -2.662 6.344 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.884 -2.953 5.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -7.919 -3.468 7.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.767 -4.881 6.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -6.704 -4.598 7.485 1.00 0.00 H new ATOM 629 N CYS A 48 -4.288 -3.315 0.240 1.00 0.00 N ATOM 630 CA CYS A 48 -4.715 -3.442 -1.148 1.00 0.00 C ATOM 631 C CYS A 48 -6.238 -3.437 -1.251 1.00 0.00 C ATOM 632 O CYS A 48 -6.939 -3.418 -0.239 1.00 0.00 O ATOM 633 CB CYS A 48 -4.156 -4.727 -1.760 1.00 0.00 C ATOM 634 SG CYS A 48 -3.846 -4.624 -3.553 1.00 0.00 S ATOM 0 H CYS A 48 -3.958 -4.184 0.660 1.00 0.00 H new ATOM 0 HA CYS A 48 -4.328 -2.586 -1.701 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.224 -4.982 -1.255 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.855 -5.541 -1.569 1.00 0.00 H new ATOM 0 HG CYS A 48 -3.691 -3.380 -3.896 1.00 0.00 H new ATOM 639 N VAL A 49 -6.743 -3.455 -2.480 1.00 0.00 N ATOM 640 CA VAL A 49 -8.181 -3.455 -2.716 1.00 0.00 C ATOM 641 C VAL A 49 -8.623 -4.732 -3.421 1.00 0.00 C ATOM 642 O VAL A 49 -9.712 -5.248 -3.169 1.00 0.00 O ATOM 643 CB VAL A 49 -8.611 -2.241 -3.561 1.00 0.00 C ATOM 644 CG1 VAL A 49 -8.249 -0.943 -2.854 1.00 0.00 C ATOM 645 CG2 VAL A 49 -7.976 -2.301 -4.941 1.00 0.00 C ATOM 0 H VAL A 49 -6.177 -3.470 -3.328 1.00 0.00 H new ATOM 0 HA VAL A 49 -8.661 -3.398 -1.739 1.00 0.00 H new ATOM 0 HB VAL A 49 -9.694 -2.270 -3.683 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -8.560 -0.096 -3.466 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -8.756 -0.900 -1.890 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -7.171 -0.902 -2.699 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -8.291 -1.436 -5.524 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.890 -2.297 -4.843 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -8.291 -3.214 -5.447 1.00 0.00 H new ATOM 655 N SER A 50 -7.770 -5.238 -4.306 1.00 0.00 N ATOM 656 CA SER A 50 -8.074 -6.455 -5.051 1.00 0.00 C ATOM 657 C SER A 50 -7.810 -7.693 -4.200 1.00 0.00 C ATOM 658 O SER A 50 -8.579 -8.655 -4.227 1.00 0.00 O ATOM 659 CB SER A 50 -7.240 -6.515 -6.332 1.00 0.00 C ATOM 660 OG SER A 50 -7.688 -7.555 -7.184 1.00 0.00 O ATOM 0 H SER A 50 -6.864 -4.825 -4.525 1.00 0.00 H new ATOM 0 HA SER A 50 -9.131 -6.436 -5.315 1.00 0.00 H new ATOM 0 HB2 SER A 50 -7.302 -5.561 -6.855 1.00 0.00 H new ATOM 0 HB3 SER A 50 -6.191 -6.673 -6.080 1.00 0.00 H new ATOM 0 HG SER A 50 -7.140 -7.571 -7.996 1.00 0.00 H new ATOM 666 N CYS A 51 -6.717 -7.662 -3.445 1.00 0.00 N ATOM 667 CA CYS A 51 -6.349 -8.781 -2.586 1.00 0.00 C ATOM 668 C CYS A 51 -6.419 -8.382 -1.114 1.00 0.00 C ATOM 669 O CYS A 51 -6.371 -9.234 -0.227 1.00 0.00 O ATOM 670 CB CYS A 51 -4.940 -9.271 -2.926 1.00 0.00 C ATOM 671 SG CYS A 51 -3.614 -8.131 -2.416 1.00 0.00 S ATOM 0 H CYS A 51 -6.071 -6.874 -3.411 1.00 0.00 H new ATOM 0 HA CYS A 51 -7.059 -9.589 -2.760 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -4.778 -10.237 -2.448 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.872 -9.432 -4.002 1.00 0.00 H new ATOM 0 HG CYS A 51 -3.780 -6.983 -3.002 1.00 0.00 H new ATOM 676 N MET A 52 -6.534 -7.082 -0.864 1.00 0.00 N ATOM 677 CA MET A 52 -6.613 -6.571 0.499 1.00 0.00 C ATOM 678 C MET A 52 -5.422 -7.044 1.327 1.00 0.00 C ATOM 679 O MET A 52 -5.586 -7.529 2.447 1.00 0.00 O ATOM 680 CB MET A 52 -7.918 -7.018 1.160 1.00 0.00 C ATOM 681 CG MET A 52 -9.139 -6.256 0.671 1.00 0.00 C ATOM 682 SD MET A 52 -10.680 -7.141 0.980 1.00 0.00 S ATOM 683 CE MET A 52 -10.566 -8.453 -0.234 1.00 0.00 C ATOM 0 H MET A 52 -6.575 -6.364 -1.587 1.00 0.00 H new ATOM 0 HA MET A 52 -6.592 -5.482 0.453 1.00 0.00 H new ATOM 0 HB2 MET A 52 -8.065 -8.082 0.973 1.00 0.00 H new ATOM 0 HB3 MET A 52 -7.830 -6.893 2.239 1.00 0.00 H new ATOM 0 HG2 MET A 52 -9.177 -5.284 1.164 1.00 0.00 H new ATOM 0 HG3 MET A 52 -9.041 -6.068 -0.398 1.00 0.00 H new ATOM 0 HE1 MET A 52 -11.556 -8.874 -0.408 1.00 0.00 H new ATOM 0 HE2 MET A 52 -10.173 -8.051 -1.168 1.00 0.00 H new ATOM 0 HE3 MET A 52 -9.900 -9.233 0.135 1.00 0.00 H new ATOM 693 N SER A 53 -4.224 -6.900 0.769 1.00 0.00 N ATOM 694 CA SER A 53 -3.007 -7.317 1.454 1.00 0.00 C ATOM 695 C SER A 53 -2.272 -6.114 2.036 1.00 0.00 C ATOM 696 O SER A 53 -2.318 -5.017 1.481 1.00 0.00 O ATOM 697 CB SER A 53 -2.088 -8.074 0.492 1.00 0.00 C ATOM 698 OG SER A 53 -0.864 -8.415 1.118 1.00 0.00 O ATOM 0 H SER A 53 -4.071 -6.498 -0.156 1.00 0.00 H new ATOM 0 HA SER A 53 -3.289 -7.979 2.272 1.00 0.00 H new ATOM 0 HB2 SER A 53 -2.587 -8.979 0.144 1.00 0.00 H new ATOM 0 HB3 SER A 53 -1.892 -7.460 -0.387 1.00 0.00 H new ATOM 0 HG SER A 53 -0.296 -8.899 0.483 1.00 0.00 H new ATOM 704 N GLU A 54 -1.594 -6.329 3.160 1.00 0.00 N ATOM 705 CA GLU A 54 -0.850 -5.262 3.818 1.00 0.00 C ATOM 706 C GLU A 54 0.156 -4.629 2.861 1.00 0.00 C ATOM 707 O GLU A 54 0.890 -5.328 2.162 1.00 0.00 O ATOM 708 CB GLU A 54 -0.125 -5.802 5.053 1.00 0.00 C ATOM 709 CG GLU A 54 0.697 -7.050 4.779 1.00 0.00 C ATOM 710 CD GLU A 54 0.880 -7.911 6.014 1.00 0.00 C ATOM 711 OE1 GLU A 54 0.906 -7.349 7.129 1.00 0.00 O ATOM 712 OE2 GLU A 54 0.998 -9.145 5.865 1.00 0.00 O ATOM 0 H GLU A 54 -1.545 -7.231 3.633 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.561 -4.497 4.128 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.530 -5.025 5.448 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -0.860 -6.024 5.827 1.00 0.00 H new ATOM 0 HG2 GLU A 54 0.210 -7.637 4.000 1.00 0.00 H new ATOM 0 HG3 GLU A 54 1.675 -6.759 4.395 1.00 0.00 H new ATOM 719 N LYS A 55 0.184 -3.301 2.834 1.00 0.00 N ATOM 720 CA LYS A 55 1.099 -2.572 1.964 1.00 0.00 C ATOM 721 C LYS A 55 2.541 -2.739 2.429 1.00 0.00 C ATOM 722 O LYS A 55 2.859 -2.592 3.610 1.00 0.00 O ATOM 723 CB LYS A 55 0.730 -1.087 1.932 1.00 0.00 C ATOM 724 CG LYS A 55 1.744 -0.224 1.201 1.00 0.00 C ATOM 725 CD LYS A 55 1.283 1.221 1.109 1.00 0.00 C ATOM 726 CE LYS A 55 2.461 2.174 0.968 1.00 0.00 C ATOM 727 NZ LYS A 55 3.311 2.189 2.190 1.00 0.00 N ATOM 0 H LYS A 55 -0.417 -2.707 3.405 1.00 0.00 H new ATOM 0 HA LYS A 55 1.011 -2.984 0.959 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -0.243 -0.973 1.454 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.627 -0.725 2.955 1.00 0.00 H new ATOM 0 HG2 LYS A 55 2.702 -0.269 1.719 1.00 0.00 H new ATOM 0 HG3 LYS A 55 1.905 -0.620 0.198 1.00 0.00 H new ATOM 0 HD2 LYS A 55 0.615 1.337 0.255 1.00 0.00 H new ATOM 0 HD3 LYS A 55 0.710 1.479 2.000 1.00 0.00 H new ATOM 0 HE2 LYS A 55 3.065 1.881 0.109 1.00 0.00 H new ATOM 0 HE3 LYS A 55 2.092 3.180 0.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 3.830 3.089 2.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 2.710 2.088 3.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 3.988 1.401 2.151 1.00 0.00 H new