USER MOD reduce.3.24.130724 H: found=0, std=0, add=166, rem=0, adj=12 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 139:sc= -0.672 USER MOD Set 1.2: A 37 CYS SG : rot -58:sc= -0.502 USER MOD Set 1.3: A 41 ASN : amide:sc= -1.74 K(o=-4.9,f=-0.65) USER MOD Set 1.4: A 48 CYS SG : rot -123:sc= -0.199 USER MOD Set 1.5: A 51 CYS SG : rot -56:sc= -2.2 USER MOD Set 1.6: A 53 SER OG : rot 95:sc= 0.414 USER MOD Single : A 31 SER OG : rot -102:sc= 0.856 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 CYS SG : rot -20:sc= 0.0385 USER MOD Single : A 40 SER OG : rot 24:sc= 0.0408 USER MOD Single : A 42 ASN : amide:sc= -0.166 X(o=-0.17,f=0) USER MOD Single : A 46 ASN : amide:sc= -0.219 K(o=-0.22,f=-2.2!) USER MOD Single : A 47 LYS NZ :NH3+ 126:sc= -0.115 (180deg=-0.591) 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 55 LYS NZ :NH3+ -108:sc= 0.00673 (180deg=-0.579) USER MOD ----------------------------------------------------------------- ATOM 393 N SER A 31 1.320 6.226 -5.876 1.00 0.00 N ATOM 394 CA SER A 31 0.730 4.922 -5.596 1.00 0.00 C ATOM 395 C SER A 31 1.813 3.857 -5.444 1.00 0.00 C ATOM 396 O SER A 31 2.984 4.102 -5.735 1.00 0.00 O ATOM 397 CB SER A 31 -0.237 4.525 -6.713 1.00 0.00 C ATOM 398 OG SER A 31 -1.397 5.339 -6.695 1.00 0.00 O ATOM 0 HA SER A 31 0.180 4.994 -4.658 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.260 4.616 -7.679 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.521 3.479 -6.598 1.00 0.00 H new ATOM 0 HG SER A 31 -2.139 4.843 -6.290 1.00 0.00 H new ATOM 404 N TRP A 32 1.413 2.677 -4.987 1.00 0.00 N ATOM 405 CA TRP A 32 2.348 1.574 -4.797 1.00 0.00 C ATOM 406 C TRP A 32 1.857 0.315 -5.502 1.00 0.00 C ATOM 407 O TRP A 32 0.685 -0.047 -5.400 1.00 0.00 O ATOM 408 CB TRP A 32 2.543 1.295 -3.305 1.00 0.00 C ATOM 409 CG TRP A 32 1.253 1.141 -2.557 1.00 0.00 C ATOM 410 CD1 TRP A 32 0.369 2.130 -2.236 1.00 0.00 C ATOM 411 CD2 TRP A 32 0.705 -0.075 -2.035 1.00 0.00 C ATOM 412 NE1 TRP A 32 -0.696 1.603 -1.545 1.00 0.00 N ATOM 413 CE2 TRP A 32 -0.514 0.253 -1.410 1.00 0.00 C ATOM 414 CE3 TRP A 32 1.124 -1.408 -2.037 1.00 0.00 C ATOM 415 CZ2 TRP A 32 -1.315 -0.705 -0.794 1.00 0.00 C ATOM 416 CZ3 TRP A 32 0.329 -2.357 -1.424 1.00 0.00 C ATOM 417 CH2 TRP A 32 -0.880 -2.003 -0.810 1.00 0.00 C ATOM 0 H TRP A 32 0.448 2.459 -4.741 1.00 0.00 H new ATOM 0 HA TRP A 32 3.304 1.862 -5.234 1.00 0.00 H new ATOM 0 HB2 TRP A 32 3.134 0.387 -3.187 1.00 0.00 H new ATOM 0 HB3 TRP A 32 3.117 2.109 -2.862 1.00 0.00 H new ATOM 0 HD1 TRP A 32 0.489 3.173 -2.488 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.493 2.132 -1.190 1.00 0.00 H new ATOM 0 HE3 TRP A 32 2.053 -1.691 -2.509 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -2.247 -0.434 -0.320 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.645 -3.390 -1.418 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -1.480 -2.769 -0.341 1.00 0.00 H new ATOM 428 N GLU A 33 2.760 -0.348 -6.218 1.00 0.00 N ATOM 429 CA GLU A 33 2.416 -1.567 -6.940 1.00 0.00 C ATOM 430 C GLU A 33 2.507 -2.786 -6.026 1.00 0.00 C ATOM 431 O GLU A 33 3.575 -3.106 -5.504 1.00 0.00 O ATOM 432 CB GLU A 33 3.340 -1.750 -8.146 1.00 0.00 C ATOM 433 CG GLU A 33 3.251 -3.129 -8.778 1.00 0.00 C ATOM 434 CD GLU A 33 3.640 -3.125 -10.244 1.00 0.00 C ATOM 435 OE1 GLU A 33 3.245 -2.181 -10.959 1.00 0.00 O ATOM 436 OE2 GLU A 33 4.339 -4.066 -10.675 1.00 0.00 O ATOM 0 H GLU A 33 3.734 -0.062 -6.313 1.00 0.00 H new ATOM 0 HA GLU A 33 1.388 -1.473 -7.290 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.096 -0.999 -8.897 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.369 -1.568 -7.836 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.901 -3.816 -8.235 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.233 -3.506 -8.677 1.00 0.00 H new ATOM 443 N CYS A 34 1.379 -3.462 -5.837 1.00 0.00 N ATOM 444 CA CYS A 34 1.330 -4.645 -4.986 1.00 0.00 C ATOM 445 C CYS A 34 2.335 -5.694 -5.454 1.00 0.00 C ATOM 446 O CYS A 34 2.948 -5.553 -6.512 1.00 0.00 O ATOM 447 CB CYS A 34 -0.080 -5.239 -4.985 1.00 0.00 C ATOM 448 SG CYS A 34 -0.470 -6.225 -3.504 1.00 0.00 S ATOM 0 H CYS A 34 0.486 -3.211 -6.262 1.00 0.00 H new ATOM 0 HA CYS A 34 1.592 -4.344 -3.972 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.804 -4.429 -5.070 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.199 -5.867 -5.868 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.685 -5.968 -3.119 1.00 0.00 H new ATOM 453 N SER A 35 2.498 -6.745 -4.657 1.00 0.00 N ATOM 454 CA SER A 35 3.431 -7.817 -4.986 1.00 0.00 C ATOM 455 C SER A 35 2.696 -9.142 -5.164 1.00 0.00 C ATOM 456 O SER A 35 3.040 -9.944 -6.032 1.00 0.00 O ATOM 457 CB SER A 35 4.492 -7.951 -3.893 1.00 0.00 C ATOM 458 OG SER A 35 5.537 -8.818 -4.300 1.00 0.00 O ATOM 0 H SER A 35 1.996 -6.877 -3.779 1.00 0.00 H new ATOM 0 HA SER A 35 3.919 -7.564 -5.927 1.00 0.00 H new ATOM 0 HB2 SER A 35 4.901 -6.969 -3.657 1.00 0.00 H new ATOM 0 HB3 SER A 35 4.033 -8.333 -2.981 1.00 0.00 H new ATOM 0 HG SER A 35 6.203 -8.886 -3.585 1.00 0.00 H new ATOM 464 N VAL A 36 1.681 -9.364 -4.334 1.00 0.00 N ATOM 465 CA VAL A 36 0.896 -10.591 -4.398 1.00 0.00 C ATOM 466 C VAL A 36 -0.005 -10.602 -5.628 1.00 0.00 C ATOM 467 O VAL A 36 -0.183 -11.637 -6.271 1.00 0.00 O ATOM 468 CB VAL A 36 0.029 -10.769 -3.138 1.00 0.00 C ATOM 469 CG1 VAL A 36 0.897 -11.103 -1.935 1.00 0.00 C ATOM 470 CG2 VAL A 36 -0.797 -9.518 -2.879 1.00 0.00 C ATOM 0 H VAL A 36 1.383 -8.710 -3.610 1.00 0.00 H new ATOM 0 HA VAL A 36 1.604 -11.417 -4.462 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.655 -11.601 -3.304 1.00 0.00 H new ATOM 0 HG11 VAL A 36 0.267 -11.225 -1.054 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.440 -12.029 -2.124 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.608 -10.295 -1.763 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -1.404 -9.661 -1.985 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -0.132 -8.667 -2.734 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.448 -9.329 -3.733 1.00 0.00 H new ATOM 480 N CYS A 37 -0.572 -9.444 -5.950 1.00 0.00 N ATOM 481 CA CYS A 37 -1.456 -9.319 -7.103 1.00 0.00 C ATOM 482 C CYS A 37 -0.877 -8.350 -8.130 1.00 0.00 C ATOM 483 O CYS A 37 -1.235 -8.390 -9.307 1.00 0.00 O ATOM 484 CB CYS A 37 -2.841 -8.843 -6.660 1.00 0.00 C ATOM 485 SG CYS A 37 -2.886 -7.113 -6.090 1.00 0.00 S ATOM 0 H CYS A 37 -0.435 -8.578 -5.428 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.548 -10.301 -7.568 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.536 -8.958 -7.492 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.195 -9.488 -5.856 1.00 0.00 H new ATOM 0 HG CYS A 37 -2.056 -6.960 -5.102 1.00 0.00 H new ATOM 490 N CYS A 38 0.020 -7.482 -7.675 1.00 0.00 N ATOM 491 CA CYS A 38 0.649 -6.502 -8.554 1.00 0.00 C ATOM 492 C CYS A 38 -0.393 -5.566 -9.158 1.00 0.00 C ATOM 493 O CYS A 38 -0.369 -5.284 -10.356 1.00 0.00 O ATOM 494 CB CYS A 38 1.425 -7.208 -9.666 1.00 0.00 C ATOM 495 SG CYS A 38 3.078 -7.755 -9.181 1.00 0.00 S ATOM 0 H CYS A 38 0.328 -7.437 -6.704 1.00 0.00 H new ATOM 0 HA CYS A 38 1.342 -5.908 -7.959 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.852 -8.072 -10.002 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.513 -6.533 -10.518 1.00 0.00 H new ATOM 0 HG CYS A 38 3.461 -7.098 -8.127 1.00 0.00 H new ATOM 501 N VAL A 39 -1.308 -5.088 -8.321 1.00 0.00 N ATOM 502 CA VAL A 39 -2.359 -4.184 -8.772 1.00 0.00 C ATOM 503 C VAL A 39 -2.151 -2.779 -8.218 1.00 0.00 C ATOM 504 O VAL A 39 -1.692 -2.607 -7.089 1.00 0.00 O ATOM 505 CB VAL A 39 -3.752 -4.688 -8.352 1.00 0.00 C ATOM 506 CG1 VAL A 39 -4.804 -3.617 -8.594 1.00 0.00 C ATOM 507 CG2 VAL A 39 -4.102 -5.968 -9.096 1.00 0.00 C ATOM 0 H VAL A 39 -1.343 -5.312 -7.326 1.00 0.00 H new ATOM 0 HA VAL A 39 -2.305 -4.154 -9.860 1.00 0.00 H new ATOM 0 HB VAL A 39 -3.732 -4.908 -7.285 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.782 -3.992 -8.291 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.560 -2.729 -8.011 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.826 -3.361 -9.653 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -5.090 -6.310 -8.787 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -4.104 -5.776 -10.169 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.364 -6.736 -8.866 1.00 0.00 H new ATOM 517 N SER A 40 -2.493 -1.776 -9.021 1.00 0.00 N ATOM 518 CA SER A 40 -2.340 -0.384 -8.612 1.00 0.00 C ATOM 519 C SER A 40 -3.205 -0.078 -7.393 1.00 0.00 C ATOM 520 O SER A 40 -4.386 -0.421 -7.354 1.00 0.00 O ATOM 521 CB SER A 40 -2.713 0.551 -9.764 1.00 0.00 C ATOM 522 OG SER A 40 -4.003 0.250 -10.268 1.00 0.00 O ATOM 0 H SER A 40 -2.877 -1.901 -9.957 1.00 0.00 H new ATOM 0 HA SER A 40 -1.296 -0.222 -8.345 1.00 0.00 H new ATOM 0 HB2 SER A 40 -2.685 1.585 -9.421 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.977 0.461 -10.563 1.00 0.00 H new ATOM 0 HG SER A 40 -4.529 -0.199 -9.574 1.00 0.00 H new ATOM 528 N ASN A 41 -2.606 0.569 -6.398 1.00 0.00 N ATOM 529 CA ASN A 41 -3.320 0.921 -5.176 1.00 0.00 C ATOM 530 C ASN A 41 -3.186 2.411 -4.878 1.00 0.00 C ATOM 531 O ASN A 41 -2.478 3.133 -5.578 1.00 0.00 O ATOM 532 CB ASN A 41 -2.789 0.104 -3.997 1.00 0.00 C ATOM 533 CG ASN A 41 -2.407 -1.308 -4.397 1.00 0.00 C ATOM 534 OD1 ASN A 41 -1.284 -1.751 -4.156 1.00 0.00 O ATOM 535 ND2 ASN A 41 -3.343 -2.022 -5.011 1.00 0.00 N ATOM 0 H ASN A 41 -1.629 0.860 -6.414 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.375 0.691 -5.322 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -1.920 0.606 -3.573 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.547 0.065 -3.215 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -3.145 -2.979 -5.303 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -4.260 -1.614 -5.190 1.00 0.00 H new ATOM 542 N ASN A 42 -3.872 2.864 -3.834 1.00 0.00 N ATOM 543 CA ASN A 42 -3.830 4.269 -3.443 1.00 0.00 C ATOM 544 C ASN A 42 -2.754 4.508 -2.388 1.00 0.00 C ATOM 545 O ASN A 42 -2.747 3.867 -1.337 1.00 0.00 O ATOM 546 CB ASN A 42 -5.193 4.711 -2.906 1.00 0.00 C ATOM 547 CG ASN A 42 -6.339 4.245 -3.784 1.00 0.00 C ATOM 548 OD1 ASN A 42 -6.728 4.930 -4.731 1.00 0.00 O ATOM 549 ND2 ASN A 42 -6.885 3.076 -3.473 1.00 0.00 N ATOM 0 H ASN A 42 -4.463 2.279 -3.244 1.00 0.00 H new ATOM 0 HA ASN A 42 -3.586 4.859 -4.326 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -5.328 4.318 -1.898 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -5.216 5.798 -2.830 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -7.659 2.711 -4.028 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -6.530 2.542 -2.679 1.00 0.00 H new ATOM 556 N ALA A 43 -1.847 5.435 -2.676 1.00 0.00 N ATOM 557 CA ALA A 43 -0.767 5.760 -1.752 1.00 0.00 C ATOM 558 C ALA A 43 -1.274 5.818 -0.314 1.00 0.00 C ATOM 559 O ALA A 43 -0.622 5.322 0.603 1.00 0.00 O ATOM 560 CB ALA A 43 -0.122 7.083 -2.139 1.00 0.00 C ATOM 0 H ALA A 43 -1.838 5.974 -3.542 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.018 4.970 -1.815 1.00 0.00 H new ATOM 0 HB1 ALA A 43 0.683 7.313 -1.441 1.00 0.00 H new ATOM 0 HB2 ALA A 43 0.283 7.009 -3.148 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.869 7.876 -2.106 1.00 0.00 H new ATOM 566 N GLU A 44 -2.441 6.428 -0.127 1.00 0.00 N ATOM 567 CA GLU A 44 -3.033 6.551 1.200 1.00 0.00 C ATOM 568 C GLU A 44 -3.444 5.185 1.741 1.00 0.00 C ATOM 569 O GLU A 44 -3.205 4.870 2.907 1.00 0.00 O ATOM 570 CB GLU A 44 -4.247 7.481 1.156 1.00 0.00 C ATOM 571 CG GLU A 44 -3.918 8.892 0.700 1.00 0.00 C ATOM 572 CD GLU A 44 -2.806 9.524 1.516 1.00 0.00 C ATOM 573 OE1 GLU A 44 -1.656 9.046 1.423 1.00 0.00 O ATOM 574 OE2 GLU A 44 -3.087 10.496 2.247 1.00 0.00 O ATOM 0 H GLU A 44 -2.994 6.844 -0.876 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.283 6.976 1.867 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.995 7.057 0.486 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -4.697 7.525 2.148 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -3.627 8.872 -0.350 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -4.813 9.511 0.771 1.00 0.00 H new ATOM 581 N ASP A 45 -4.063 4.378 0.886 1.00 0.00 N ATOM 582 CA ASP A 45 -4.507 3.045 1.278 1.00 0.00 C ATOM 583 C ASP A 45 -3.323 2.178 1.692 1.00 0.00 C ATOM 584 O ASP A 45 -2.573 1.690 0.848 1.00 0.00 O ATOM 585 CB ASP A 45 -5.266 2.380 0.128 1.00 0.00 C ATOM 586 CG ASP A 45 -6.574 3.080 -0.184 1.00 0.00 C ATOM 587 OD1 ASP A 45 -6.648 4.311 0.009 1.00 0.00 O ATOM 588 OD2 ASP A 45 -7.523 2.396 -0.622 1.00 0.00 O ATOM 0 H ASP A 45 -4.269 4.623 -0.082 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.175 3.147 2.133 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -4.638 2.375 -0.763 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -5.466 1.339 0.382 1.00 0.00 H new ATOM 593 N ASN A 46 -3.162 1.990 2.998 1.00 0.00 N ATOM 594 CA ASN A 46 -2.067 1.183 3.525 1.00 0.00 C ATOM 595 C ASN A 46 -2.231 -0.281 3.126 1.00 0.00 C ATOM 596 O ASN A 46 -1.287 -1.067 3.208 1.00 0.00 O ATOM 597 CB ASN A 46 -2.004 1.304 5.048 1.00 0.00 C ATOM 598 CG ASN A 46 -0.591 1.165 5.581 1.00 0.00 C ATOM 599 OD1 ASN A 46 0.382 1.347 4.848 1.00 0.00 O ATOM 600 ND2 ASN A 46 -0.471 0.839 6.863 1.00 0.00 N ATOM 0 H ASN A 46 -3.776 2.385 3.711 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.135 1.556 3.099 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -2.410 2.269 5.350 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -2.636 0.538 5.497 1.00 0.00 H new ATOM 0 HD21 ASN A 46 0.455 0.730 7.277 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -1.305 0.698 7.433 1.00 0.00 H new ATOM 607 N LYS A 47 -3.435 -0.640 2.695 1.00 0.00 N ATOM 608 CA LYS A 47 -3.724 -2.008 2.281 1.00 0.00 C ATOM 609 C LYS A 47 -4.266 -2.043 0.856 1.00 0.00 C ATOM 610 O LYS A 47 -4.792 -1.048 0.356 1.00 0.00 O ATOM 611 CB LYS A 47 -4.732 -2.649 3.238 1.00 0.00 C ATOM 612 CG LYS A 47 -4.112 -3.147 4.531 1.00 0.00 C ATOM 613 CD LYS A 47 -4.939 -4.259 5.155 1.00 0.00 C ATOM 614 CE LYS A 47 -4.551 -4.495 6.607 1.00 0.00 C ATOM 615 NZ LYS A 47 -4.836 -3.306 7.457 1.00 0.00 N ATOM 0 H LYS A 47 -4.228 -0.002 2.623 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.793 -2.574 2.310 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -5.509 -1.922 3.474 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -5.219 -3.484 2.734 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.103 -3.509 4.336 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.023 -2.320 5.235 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.997 -4.003 5.097 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.802 -5.179 4.587 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.096 -5.357 6.993 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -3.490 -4.737 6.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -5.427 -3.590 8.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -3.942 -2.906 7.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -5.339 -2.590 6.895 1.00 0.00 H new ATOM 629 N CYS A 48 -4.135 -3.195 0.206 1.00 0.00 N ATOM 630 CA CYS A 48 -4.612 -3.360 -1.161 1.00 0.00 C ATOM 631 C CYS A 48 -6.138 -3.353 -1.210 1.00 0.00 C ATOM 632 O CYS A 48 -6.803 -3.345 -0.174 1.00 0.00 O ATOM 633 CB CYS A 48 -4.078 -4.665 -1.756 1.00 0.00 C ATOM 634 SG CYS A 48 -3.861 -4.624 -3.564 1.00 0.00 S ATOM 0 H CYS A 48 -3.702 -4.028 0.605 1.00 0.00 H new ATOM 0 HA CYS A 48 -4.243 -2.521 -1.751 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.120 -4.899 -1.291 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.762 -5.475 -1.501 1.00 0.00 H new ATOM 0 HG CYS A 48 -4.551 -5.583 -4.106 1.00 0.00 H new ATOM 639 N VAL A 49 -6.686 -3.356 -2.421 1.00 0.00 N ATOM 640 CA VAL A 49 -8.132 -3.351 -2.605 1.00 0.00 C ATOM 641 C VAL A 49 -8.598 -4.611 -3.327 1.00 0.00 C ATOM 642 O VAL A 49 -9.685 -5.124 -3.062 1.00 0.00 O ATOM 643 CB VAL A 49 -8.592 -2.116 -3.403 1.00 0.00 C ATOM 644 CG1 VAL A 49 -8.174 -0.837 -2.694 1.00 0.00 C ATOM 645 CG2 VAL A 49 -8.035 -2.158 -4.818 1.00 0.00 C ATOM 0 H VAL A 49 -6.150 -3.362 -3.289 1.00 0.00 H new ATOM 0 HA VAL A 49 -8.578 -3.319 -1.611 1.00 0.00 H new ATOM 0 HB VAL A 49 -9.680 -2.130 -3.466 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -8.507 0.025 -3.272 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -8.626 -0.806 -1.703 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -7.088 -0.812 -2.598 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -8.370 -1.278 -5.367 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.946 -2.169 -4.780 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -8.390 -3.057 -5.322 1.00 0.00 H new ATOM 655 N SER A 50 -7.767 -5.105 -4.240 1.00 0.00 N ATOM 656 CA SER A 50 -8.096 -6.303 -5.003 1.00 0.00 C ATOM 657 C SER A 50 -7.853 -7.560 -4.172 1.00 0.00 C ATOM 658 O SER A 50 -8.671 -8.479 -4.163 1.00 0.00 O ATOM 659 CB SER A 50 -7.266 -6.359 -6.287 1.00 0.00 C ATOM 660 OG SER A 50 -7.963 -7.040 -7.316 1.00 0.00 O ATOM 0 H SER A 50 -6.862 -4.694 -4.469 1.00 0.00 H new ATOM 0 HA SER A 50 -9.153 -6.259 -5.264 1.00 0.00 H new ATOM 0 HB2 SER A 50 -7.027 -5.347 -6.614 1.00 0.00 H new ATOM 0 HB3 SER A 50 -6.319 -6.862 -6.090 1.00 0.00 H new ATOM 0 HG SER A 50 -7.412 -7.061 -8.126 1.00 0.00 H new ATOM 666 N CYS A 51 -6.722 -7.591 -3.475 1.00 0.00 N ATOM 667 CA CYS A 51 -6.369 -8.733 -2.641 1.00 0.00 C ATOM 668 C CYS A 51 -6.410 -8.359 -1.162 1.00 0.00 C ATOM 669 O CYS A 51 -6.430 -9.229 -0.292 1.00 0.00 O ATOM 670 CB CYS A 51 -4.977 -9.250 -3.009 1.00 0.00 C ATOM 671 SG CYS A 51 -3.614 -8.173 -2.459 1.00 0.00 S ATOM 0 H CYS A 51 -6.034 -6.838 -3.471 1.00 0.00 H new ATOM 0 HA CYS A 51 -7.100 -9.521 -2.819 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -4.842 -10.240 -2.573 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.919 -9.367 -4.091 1.00 0.00 H new ATOM 0 HG CYS A 51 -3.785 -6.977 -2.939 1.00 0.00 H new ATOM 676 N MET A 52 -6.422 -7.059 -0.886 1.00 0.00 N ATOM 677 CA MET A 52 -6.461 -6.570 0.488 1.00 0.00 C ATOM 678 C MET A 52 -5.269 -7.091 1.285 1.00 0.00 C ATOM 679 O MET A 52 -5.424 -7.573 2.407 1.00 0.00 O ATOM 680 CB MET A 52 -7.766 -6.993 1.165 1.00 0.00 C ATOM 681 CG MET A 52 -9.010 -6.447 0.482 1.00 0.00 C ATOM 682 SD MET A 52 -9.516 -4.846 1.138 1.00 0.00 S ATOM 683 CE MET A 52 -11.126 -5.249 1.811 1.00 0.00 C ATOM 0 H MET A 52 -6.405 -6.326 -1.595 1.00 0.00 H new ATOM 0 HA MET A 52 -6.410 -5.482 0.462 1.00 0.00 H new ATOM 0 HB2 MET A 52 -7.820 -8.082 1.184 1.00 0.00 H new ATOM 0 HB3 MET A 52 -7.753 -6.657 2.202 1.00 0.00 H new ATOM 0 HG2 MET A 52 -8.821 -6.354 -0.588 1.00 0.00 H new ATOM 0 HG3 MET A 52 -9.827 -7.159 0.601 1.00 0.00 H new ATOM 0 HE1 MET A 52 -11.569 -4.357 2.254 1.00 0.00 H new ATOM 0 HE2 MET A 52 -11.772 -5.617 1.014 1.00 0.00 H new ATOM 0 HE3 MET A 52 -11.019 -6.019 2.575 1.00 0.00 H new ATOM 693 N SER A 53 -4.081 -6.992 0.698 1.00 0.00 N ATOM 694 CA SER A 53 -2.864 -7.457 1.352 1.00 0.00 C ATOM 695 C SER A 53 -2.128 -6.298 2.018 1.00 0.00 C ATOM 696 O SER A 53 -2.136 -5.174 1.516 1.00 0.00 O ATOM 697 CB SER A 53 -1.946 -8.143 0.339 1.00 0.00 C ATOM 698 OG SER A 53 -2.402 -9.452 0.042 1.00 0.00 O ATOM 0 H SER A 53 -3.935 -6.594 -0.230 1.00 0.00 H new ATOM 0 HA SER A 53 -3.146 -8.176 2.121 1.00 0.00 H new ATOM 0 HB2 SER A 53 -1.904 -7.553 -0.576 1.00 0.00 H new ATOM 0 HB3 SER A 53 -0.932 -8.189 0.735 1.00 0.00 H new ATOM 0 HG SER A 53 -2.956 -9.430 -0.766 1.00 0.00 H new ATOM 704 N GLU A 54 -1.494 -6.581 3.151 1.00 0.00 N ATOM 705 CA GLU A 54 -0.754 -5.562 3.887 1.00 0.00 C ATOM 706 C GLU A 54 0.358 -4.970 3.026 1.00 0.00 C ATOM 707 O GLU A 54 1.091 -5.695 2.353 1.00 0.00 O ATOM 708 CB GLU A 54 -0.163 -6.154 5.168 1.00 0.00 C ATOM 709 CG GLU A 54 -1.208 -6.715 6.117 1.00 0.00 C ATOM 710 CD GLU A 54 -0.758 -6.681 7.565 1.00 0.00 C ATOM 711 OE1 GLU A 54 0.394 -7.079 7.838 1.00 0.00 O ATOM 712 OE2 GLU A 54 -1.558 -6.258 8.426 1.00 0.00 O ATOM 0 H GLU A 54 -1.478 -7.507 3.579 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.449 -4.765 4.152 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.537 -6.946 4.903 1.00 0.00 H new ATOM 0 HB3 GLU A 54 0.408 -5.383 5.685 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -2.131 -6.145 6.014 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -1.435 -7.743 5.835 1.00 0.00 H new ATOM 719 N LYS A 55 0.479 -3.647 3.053 1.00 0.00 N ATOM 720 CA LYS A 55 1.501 -2.955 2.278 1.00 0.00 C ATOM 721 C LYS A 55 2.878 -3.132 2.911 1.00 0.00 C ATOM 722 O LYS A 55 3.063 -2.944 4.114 1.00 0.00 O ATOM 723 CB LYS A 55 1.167 -1.466 2.168 1.00 0.00 C ATOM 724 CG LYS A 55 2.221 -0.658 1.430 1.00 0.00 C ATOM 725 CD LYS A 55 1.767 0.774 1.201 1.00 0.00 C ATOM 726 CE LYS A 55 2.950 1.725 1.107 1.00 0.00 C ATOM 727 NZ LYS A 55 3.764 1.479 -0.116 1.00 0.00 N ATOM 0 H LYS A 55 -0.119 -3.032 3.604 1.00 0.00 H new ATOM 0 HA LYS A 55 1.521 -3.392 1.279 1.00 0.00 H new ATOM 0 HB2 LYS A 55 0.211 -1.354 1.656 1.00 0.00 H new ATOM 0 HB3 LYS A 55 1.042 -1.055 3.170 1.00 0.00 H new ATOM 0 HG2 LYS A 55 3.149 -0.659 2.002 1.00 0.00 H new ATOM 0 HG3 LYS A 55 2.437 -1.130 0.471 1.00 0.00 H new ATOM 0 HD2 LYS A 55 1.181 0.829 0.284 1.00 0.00 H new ATOM 0 HD3 LYS A 55 1.113 1.084 2.016 1.00 0.00 H new ATOM 0 HE2 LYS A 55 2.590 2.754 1.102 1.00 0.00 H new ATOM 0 HE3 LYS A 55 3.578 1.611 1.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 4.667 1.038 0.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 3.245 0.845 -0.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 3.949 2.382 -0.598 1.00 0.00 H new