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 137:sc= -0.761! USER MOD Set 1.2: A 37 CYS SG : rot -56:sc= -0.935 USER MOD Set 1.3: A 41 ASN : amide:sc= -4.93 K(o=-10,f=-3.6!) USER MOD Set 1.4: A 48 CYS SG : rot -108:sc= -0.354 USER MOD Set 1.5: A 51 CYS SG : rot -57:sc= -3.37 USER MOD Single : A 31 SER OG : rot -50:sc= 1.21 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= 0 K(o=0,f=-0.77) USER MOD Single : A 46 ASN : amide:sc= 0.841 K(o=0.84,f=-4.7!) 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 180:sc= 0.0231 USER MOD Single : A 55 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00098) USER MOD ----------------------------------------------------------------- ATOM 393 N SER A 31 1.644 6.036 -6.155 1.00 0.00 N ATOM 394 CA SER A 31 1.022 4.725 -6.012 1.00 0.00 C ATOM 395 C SER A 31 2.075 3.647 -5.776 1.00 0.00 C ATOM 396 O SER A 31 3.221 3.779 -6.203 1.00 0.00 O ATOM 397 CB SER A 31 0.201 4.388 -7.258 1.00 0.00 C ATOM 398 OG SER A 31 -1.139 4.829 -7.121 1.00 0.00 O ATOM 0 HA SER A 31 0.360 4.757 -5.147 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.653 4.855 -8.133 1.00 0.00 H new ATOM 0 HB3 SER A 31 0.217 3.311 -7.428 1.00 0.00 H new ATOM 0 HG SER A 31 -1.502 4.513 -6.267 1.00 0.00 H new ATOM 404 N TRP A 32 1.676 2.580 -5.093 1.00 0.00 N ATOM 405 CA TRP A 32 2.584 1.477 -4.799 1.00 0.00 C ATOM 406 C TRP A 32 2.059 0.169 -5.380 1.00 0.00 C ATOM 407 O TRP A 32 0.977 -0.291 -5.015 1.00 0.00 O ATOM 408 CB TRP A 32 2.778 1.338 -3.288 1.00 0.00 C ATOM 409 CG TRP A 32 1.489 1.232 -2.531 1.00 0.00 C ATOM 410 CD1 TRP A 32 0.678 2.261 -2.147 1.00 0.00 C ATOM 411 CD2 TRP A 32 0.865 0.031 -2.066 1.00 0.00 C ATOM 412 NE1 TRP A 32 -0.414 1.771 -1.470 1.00 0.00 N ATOM 413 CE2 TRP A 32 -0.323 0.406 -1.408 1.00 0.00 C ATOM 414 CE3 TRP A 32 1.192 -1.326 -2.143 1.00 0.00 C ATOM 415 CZ2 TRP A 32 -1.181 -0.527 -0.831 1.00 0.00 C ATOM 416 CZ3 TRP A 32 0.340 -2.250 -1.569 1.00 0.00 C ATOM 417 CH2 TRP A 32 -0.835 -1.848 -0.921 1.00 0.00 C ATOM 0 H TRP A 32 0.730 2.455 -4.732 1.00 0.00 H new ATOM 0 HA TRP A 32 3.546 1.698 -5.263 1.00 0.00 H new ATOM 0 HB2 TRP A 32 3.383 0.454 -3.086 1.00 0.00 H new ATOM 0 HB3 TRP A 32 3.337 2.198 -2.920 1.00 0.00 H new ATOM 0 HD1 TRP A 32 0.866 3.306 -2.346 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.169 2.333 -1.078 1.00 0.00 H new ATOM 0 HE3 TRP A 32 2.094 -1.646 -2.642 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -2.087 -0.219 -0.330 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.584 -3.301 -1.621 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -1.481 -2.595 -0.484 1.00 0.00 H new ATOM 428 N GLU A 33 2.830 -0.425 -6.284 1.00 0.00 N ATOM 429 CA GLU A 33 2.440 -1.680 -6.915 1.00 0.00 C ATOM 430 C GLU A 33 2.475 -2.828 -5.910 1.00 0.00 C ATOM 431 O GLU A 33 3.410 -2.946 -5.117 1.00 0.00 O ATOM 432 CB GLU A 33 3.363 -1.993 -8.095 1.00 0.00 C ATOM 433 CG GLU A 33 2.940 -3.216 -8.891 1.00 0.00 C ATOM 434 CD GLU A 33 1.883 -2.899 -9.930 1.00 0.00 C ATOM 435 OE1 GLU A 33 0.992 -2.074 -9.637 1.00 0.00 O ATOM 436 OE2 GLU A 33 1.945 -3.476 -11.036 1.00 0.00 O ATOM 0 H GLU A 33 3.729 -0.057 -6.596 1.00 0.00 H new ATOM 0 HA GLU A 33 1.419 -1.570 -7.281 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.394 -1.130 -8.760 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.376 -2.145 -7.723 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.813 -3.643 -9.385 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.557 -3.975 -8.208 1.00 0.00 H new ATOM 443 N CYS A 34 1.449 -3.672 -5.948 1.00 0.00 N ATOM 444 CA CYS A 34 1.360 -4.809 -5.041 1.00 0.00 C ATOM 445 C CYS A 34 2.365 -5.892 -5.426 1.00 0.00 C ATOM 446 O CYS A 34 3.020 -5.804 -6.464 1.00 0.00 O ATOM 447 CB CYS A 34 -0.057 -5.386 -5.051 1.00 0.00 C ATOM 448 SG CYS A 34 -0.521 -6.245 -3.512 1.00 0.00 S ATOM 0 H CYS A 34 0.667 -3.589 -6.598 1.00 0.00 H new ATOM 0 HA CYS A 34 1.596 -4.460 -4.036 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.766 -4.578 -5.231 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.149 -6.082 -5.885 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.735 -5.917 -3.181 1.00 0.00 H new ATOM 453 N SER A 35 2.479 -6.912 -4.582 1.00 0.00 N ATOM 454 CA SER A 35 3.406 -8.010 -4.832 1.00 0.00 C ATOM 455 C SER A 35 2.656 -9.330 -4.983 1.00 0.00 C ATOM 456 O SER A 35 3.067 -10.208 -5.742 1.00 0.00 O ATOM 457 CB SER A 35 4.423 -8.116 -3.693 1.00 0.00 C ATOM 458 OG SER A 35 3.852 -8.741 -2.556 1.00 0.00 O ATOM 0 H SER A 35 1.942 -7.001 -3.720 1.00 0.00 H new ATOM 0 HA SER A 35 3.934 -7.803 -5.763 1.00 0.00 H new ATOM 0 HB2 SER A 35 5.290 -8.685 -4.028 1.00 0.00 H new ATOM 0 HB3 SER A 35 4.779 -7.121 -3.425 1.00 0.00 H new ATOM 0 HG SER A 35 4.522 -8.798 -1.843 1.00 0.00 H new ATOM 464 N VAL A 36 1.552 -9.463 -4.255 1.00 0.00 N ATOM 465 CA VAL A 36 0.742 -10.675 -4.308 1.00 0.00 C ATOM 466 C VAL A 36 -0.127 -10.700 -5.560 1.00 0.00 C ATOM 467 O VAL A 36 -0.265 -11.735 -6.213 1.00 0.00 O ATOM 468 CB VAL A 36 -0.161 -10.801 -3.066 1.00 0.00 C ATOM 469 CG1 VAL A 36 0.676 -11.043 -1.819 1.00 0.00 C ATOM 470 CG2 VAL A 36 -1.023 -9.558 -2.907 1.00 0.00 C ATOM 0 H VAL A 36 1.198 -8.746 -3.621 1.00 0.00 H new ATOM 0 HA VAL A 36 1.433 -11.518 -4.332 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.821 -11.658 -3.203 1.00 0.00 H new ATOM 0 HG11 VAL A 36 0.021 -11.129 -0.952 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.246 -11.965 -1.936 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.362 -10.209 -1.674 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -1.655 -9.664 -2.025 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -0.383 -8.683 -2.792 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.650 -9.435 -3.790 1.00 0.00 H new ATOM 480 N CYS A 37 -0.713 -9.554 -5.890 1.00 0.00 N ATOM 481 CA CYS A 37 -1.570 -9.444 -7.064 1.00 0.00 C ATOM 482 C CYS A 37 -0.947 -8.521 -8.107 1.00 0.00 C ATOM 483 O CYS A 37 -1.328 -8.544 -9.279 1.00 0.00 O ATOM 484 CB CYS A 37 -2.952 -8.922 -6.666 1.00 0.00 C ATOM 485 SG CYS A 37 -2.964 -7.178 -6.138 1.00 0.00 S ATOM 0 H CYS A 37 -0.610 -8.688 -5.361 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.676 -10.437 -7.500 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.630 -9.039 -7.511 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.342 -9.538 -5.856 1.00 0.00 H new ATOM 0 HG CYS A 37 -2.123 -7.015 -5.160 1.00 0.00 H new ATOM 490 N CYS A 38 0.012 -7.710 -7.674 1.00 0.00 N ATOM 491 CA CYS A 38 0.688 -6.778 -8.570 1.00 0.00 C ATOM 492 C CYS A 38 -0.304 -5.792 -9.179 1.00 0.00 C ATOM 493 O CYS A 38 -0.286 -5.542 -10.384 1.00 0.00 O ATOM 494 CB CYS A 38 1.414 -7.541 -9.679 1.00 0.00 C ATOM 495 SG CYS A 38 2.767 -8.586 -9.093 1.00 0.00 S ATOM 0 H CYS A 38 0.339 -7.679 -6.708 1.00 0.00 H new ATOM 0 HA CYS A 38 1.418 -6.217 -7.987 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.693 -8.163 -10.210 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.809 -6.825 -10.400 1.00 0.00 H new ATOM 0 HG CYS A 38 3.317 -9.191 -10.104 1.00 0.00 H new ATOM 501 N VAL A 39 -1.170 -5.237 -8.337 1.00 0.00 N ATOM 502 CA VAL A 39 -2.171 -4.279 -8.792 1.00 0.00 C ATOM 503 C VAL A 39 -1.928 -2.901 -8.186 1.00 0.00 C ATOM 504 O VAL A 39 -1.474 -2.783 -7.048 1.00 0.00 O ATOM 505 CB VAL A 39 -3.595 -4.741 -8.432 1.00 0.00 C ATOM 506 CG1 VAL A 39 -4.601 -3.633 -8.703 1.00 0.00 C ATOM 507 CG2 VAL A 39 -3.957 -6.001 -9.205 1.00 0.00 C ATOM 0 H VAL A 39 -1.199 -5.434 -7.337 1.00 0.00 H new ATOM 0 HA VAL A 39 -2.080 -4.218 -9.876 1.00 0.00 H new ATOM 0 HB VAL A 39 -3.625 -4.973 -7.367 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.602 -3.978 -8.443 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.351 -2.759 -8.102 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.573 -3.366 -9.760 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -4.967 -6.314 -8.939 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -3.911 -5.797 -10.275 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.253 -6.795 -8.956 1.00 0.00 H new ATOM 517 N SER A 40 -2.233 -1.861 -8.955 1.00 0.00 N ATOM 518 CA SER A 40 -2.044 -0.489 -8.496 1.00 0.00 C ATOM 519 C SER A 40 -2.850 -0.226 -7.227 1.00 0.00 C ATOM 520 O SER A 40 -3.984 -0.685 -7.093 1.00 0.00 O ATOM 521 CB SER A 40 -2.455 0.498 -9.589 1.00 0.00 C ATOM 522 OG SER A 40 -3.811 0.315 -9.959 1.00 0.00 O ATOM 0 H SER A 40 -2.612 -1.942 -9.899 1.00 0.00 H new ATOM 0 HA SER A 40 -0.987 -0.349 -8.270 1.00 0.00 H new ATOM 0 HB2 SER A 40 -2.306 1.519 -9.236 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.816 0.366 -10.462 1.00 0.00 H new ATOM 0 HG SER A 40 -4.049 0.959 -10.658 1.00 0.00 H new ATOM 528 N ASN A 41 -2.256 0.517 -6.300 1.00 0.00 N ATOM 529 CA ASN A 41 -2.917 0.842 -5.041 1.00 0.00 C ATOM 530 C ASN A 41 -2.784 2.329 -4.725 1.00 0.00 C ATOM 531 O ASN A 41 -2.053 3.054 -5.398 1.00 0.00 O ATOM 532 CB ASN A 41 -2.326 0.011 -3.901 1.00 0.00 C ATOM 533 CG ASN A 41 -1.968 -1.396 -4.336 1.00 0.00 C ATOM 534 OD1 ASN A 41 -0.832 -1.841 -4.167 1.00 0.00 O ATOM 535 ND2 ASN A 41 -2.938 -2.105 -4.902 1.00 0.00 N ATOM 0 H ASN A 41 -1.318 0.906 -6.396 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.976 0.604 -5.143 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -1.435 0.508 -3.518 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.042 -0.037 -3.081 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -2.756 -3.058 -5.216 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -3.865 -1.696 -5.022 1.00 0.00 H new ATOM 542 N ASN A 42 -3.495 2.775 -3.694 1.00 0.00 N ATOM 543 CA ASN A 42 -3.456 4.175 -3.288 1.00 0.00 C ATOM 544 C ASN A 42 -2.478 4.380 -2.134 1.00 0.00 C ATOM 545 O ASN A 42 -2.427 3.578 -1.202 1.00 0.00 O ATOM 546 CB ASN A 42 -4.852 4.648 -2.878 1.00 0.00 C ATOM 547 CG ASN A 42 -5.838 4.603 -4.029 1.00 0.00 C ATOM 548 OD1 ASN A 42 -5.464 4.776 -5.189 1.00 0.00 O ATOM 549 ND2 ASN A 42 -7.107 4.369 -3.712 1.00 0.00 N ATOM 0 H ASN A 42 -4.105 2.187 -3.125 1.00 0.00 H new ATOM 0 HA ASN A 42 -3.115 4.765 -4.139 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -5.220 4.024 -2.063 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -4.790 5.667 -2.496 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -7.816 4.327 -4.444 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -7.372 4.231 -2.737 1.00 0.00 H new ATOM 556 N ALA A 43 -1.706 5.459 -2.205 1.00 0.00 N ATOM 557 CA ALA A 43 -0.732 5.770 -1.165 1.00 0.00 C ATOM 558 C ALA A 43 -1.372 5.723 0.218 1.00 0.00 C ATOM 559 O ALA A 43 -0.957 4.946 1.077 1.00 0.00 O ATOM 560 CB ALA A 43 -0.112 7.137 -1.416 1.00 0.00 C ATOM 0 H ALA A 43 -1.736 6.132 -2.971 1.00 0.00 H new ATOM 0 HA ALA A 43 0.053 5.015 -1.199 1.00 0.00 H new ATOM 0 HB1 ALA A 43 0.613 7.357 -0.633 1.00 0.00 H new ATOM 0 HB2 ALA A 43 0.389 7.137 -2.384 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.893 7.897 -1.411 1.00 0.00 H new ATOM 566 N GLU A 44 -2.383 6.561 0.426 1.00 0.00 N ATOM 567 CA GLU A 44 -3.078 6.614 1.707 1.00 0.00 C ATOM 568 C GLU A 44 -3.507 5.219 2.152 1.00 0.00 C ATOM 569 O GLU A 44 -3.428 4.881 3.333 1.00 0.00 O ATOM 570 CB GLU A 44 -4.301 7.529 1.611 1.00 0.00 C ATOM 571 CG GLU A 44 -5.075 7.376 0.313 1.00 0.00 C ATOM 572 CD GLU A 44 -4.586 8.316 -0.772 1.00 0.00 C ATOM 573 OE1 GLU A 44 -3.933 9.325 -0.432 1.00 0.00 O ATOM 574 OE2 GLU A 44 -4.857 8.044 -1.961 1.00 0.00 O ATOM 0 H GLU A 44 -2.738 7.211 -0.275 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.388 7.017 2.449 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.967 7.320 2.448 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -3.978 8.565 1.712 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -4.990 6.347 -0.037 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -6.132 7.562 0.501 1.00 0.00 H new ATOM 581 N ASP A 45 -3.963 4.414 1.198 1.00 0.00 N ATOM 582 CA ASP A 45 -4.404 3.056 1.491 1.00 0.00 C ATOM 583 C ASP A 45 -3.259 2.222 2.056 1.00 0.00 C ATOM 584 O ASP A 45 -2.298 1.912 1.352 1.00 0.00 O ATOM 585 CB ASP A 45 -4.959 2.394 0.228 1.00 0.00 C ATOM 586 CG ASP A 45 -6.267 3.013 -0.223 1.00 0.00 C ATOM 587 OD1 ASP A 45 -6.487 4.209 0.062 1.00 0.00 O ATOM 588 OD2 ASP A 45 -7.072 2.302 -0.862 1.00 0.00 O ATOM 0 H ASP A 45 -4.037 4.679 0.216 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.193 3.111 2.241 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -4.226 2.477 -0.574 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -5.109 1.331 0.415 1.00 0.00 H new ATOM 593 N ASN A 46 -3.368 1.862 3.330 1.00 0.00 N ATOM 594 CA ASN A 46 -2.340 1.065 3.990 1.00 0.00 C ATOM 595 C ASN A 46 -2.356 -0.373 3.481 1.00 0.00 C ATOM 596 O ASN A 46 -1.392 -1.118 3.659 1.00 0.00 O ATOM 597 CB ASN A 46 -2.547 1.084 5.506 1.00 0.00 C ATOM 598 CG ASN A 46 -3.992 0.840 5.896 1.00 0.00 C ATOM 599 OD1 ASN A 46 -4.891 1.566 5.473 1.00 0.00 O ATOM 600 ND2 ASN A 46 -4.221 -0.186 6.708 1.00 0.00 N ATOM 0 H ASN A 46 -4.158 2.109 3.926 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.370 1.503 3.757 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -1.916 0.323 5.966 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -2.224 2.047 5.902 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -5.173 -0.398 7.005 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -3.445 -0.761 7.034 1.00 0.00 H new ATOM 607 N LYS A 47 -3.458 -0.758 2.847 1.00 0.00 N ATOM 608 CA LYS A 47 -3.601 -2.106 2.309 1.00 0.00 C ATOM 609 C LYS A 47 -4.047 -2.066 0.851 1.00 0.00 C ATOM 610 O LYS A 47 -4.340 -0.999 0.310 1.00 0.00 O ATOM 611 CB LYS A 47 -4.609 -2.904 3.139 1.00 0.00 C ATOM 612 CG LYS A 47 -4.065 -3.361 4.482 1.00 0.00 C ATOM 613 CD LYS A 47 -4.998 -4.355 5.153 1.00 0.00 C ATOM 614 CE LYS A 47 -4.254 -5.239 6.141 1.00 0.00 C ATOM 615 NZ LYS A 47 -5.175 -6.156 6.868 1.00 0.00 N ATOM 0 H LYS A 47 -4.266 -0.155 2.693 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.628 -2.595 2.360 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -5.496 -2.292 3.305 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -4.926 -3.777 2.569 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.085 -3.818 4.342 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.924 -2.497 5.132 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.792 -3.817 5.671 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.475 -4.976 4.395 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -3.503 -5.824 5.610 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -3.723 -4.614 6.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -4.629 -6.742 7.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -5.876 -5.598 7.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -5.664 -6.770 6.186 1.00 0.00 H new ATOM 629 N CYS A 48 -4.096 -3.234 0.219 1.00 0.00 N ATOM 630 CA CYS A 48 -4.506 -3.333 -1.176 1.00 0.00 C ATOM 631 C CYS A 48 -6.022 -3.219 -1.306 1.00 0.00 C ATOM 632 O CYS A 48 -6.739 -3.151 -0.307 1.00 0.00 O ATOM 633 CB CYS A 48 -4.029 -4.657 -1.777 1.00 0.00 C ATOM 634 SG CYS A 48 -3.799 -4.613 -3.583 1.00 0.00 S ATOM 0 H CYS A 48 -3.856 -4.126 0.652 1.00 0.00 H new ATOM 0 HA CYS A 48 -4.049 -2.508 -1.723 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.086 -4.938 -1.308 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.751 -5.436 -1.532 1.00 0.00 H new ATOM 0 HG CYS A 48 -4.742 -5.298 -4.157 1.00 0.00 H new ATOM 639 N VAL A 49 -6.505 -3.200 -2.545 1.00 0.00 N ATOM 640 CA VAL A 49 -7.935 -3.097 -2.807 1.00 0.00 C ATOM 641 C VAL A 49 -8.449 -4.328 -3.544 1.00 0.00 C ATOM 642 O VAL A 49 -9.582 -4.761 -3.335 1.00 0.00 O ATOM 643 CB VAL A 49 -8.264 -1.841 -3.635 1.00 0.00 C ATOM 644 CG1 VAL A 49 -7.787 -0.587 -2.918 1.00 0.00 C ATOM 645 CG2 VAL A 49 -7.646 -1.940 -5.021 1.00 0.00 C ATOM 0 H VAL A 49 -5.926 -3.255 -3.383 1.00 0.00 H new ATOM 0 HA VAL A 49 -8.430 -3.025 -1.839 1.00 0.00 H new ATOM 0 HB VAL A 49 -9.346 -1.776 -3.748 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -8.029 0.290 -3.519 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -8.282 -0.511 -1.950 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -6.708 -0.640 -2.771 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -7.889 -1.044 -5.592 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.564 -2.031 -4.931 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -8.042 -2.816 -5.534 1.00 0.00 H new ATOM 655 N SER A 50 -7.608 -4.888 -4.408 1.00 0.00 N ATOM 656 CA SER A 50 -7.979 -6.068 -5.180 1.00 0.00 C ATOM 657 C SER A 50 -7.846 -7.333 -4.336 1.00 0.00 C ATOM 658 O SER A 50 -8.719 -8.201 -4.356 1.00 0.00 O ATOM 659 CB SER A 50 -7.104 -6.181 -6.430 1.00 0.00 C ATOM 660 OG SER A 50 -7.391 -7.370 -7.147 1.00 0.00 O ATOM 0 H SER A 50 -6.665 -4.544 -4.591 1.00 0.00 H new ATOM 0 HA SER A 50 -9.021 -5.962 -5.483 1.00 0.00 H new ATOM 0 HB2 SER A 50 -7.269 -5.316 -7.073 1.00 0.00 H new ATOM 0 HB3 SER A 50 -6.052 -6.170 -6.144 1.00 0.00 H new ATOM 0 HG SER A 50 -6.820 -7.418 -7.942 1.00 0.00 H new ATOM 666 N CYS A 51 -6.747 -7.429 -3.596 1.00 0.00 N ATOM 667 CA CYS A 51 -6.497 -8.587 -2.745 1.00 0.00 C ATOM 668 C CYS A 51 -6.616 -8.213 -1.270 1.00 0.00 C ATOM 669 O CYS A 51 -6.753 -9.081 -0.409 1.00 0.00 O ATOM 670 CB CYS A 51 -5.108 -9.162 -3.026 1.00 0.00 C ATOM 671 SG CYS A 51 -3.736 -8.094 -2.483 1.00 0.00 S ATOM 0 H CYS A 51 -6.015 -6.719 -3.568 1.00 0.00 H new ATOM 0 HA CYS A 51 -7.248 -9.343 -2.972 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -5.020 -10.129 -2.530 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -5.011 -9.343 -4.097 1.00 0.00 H new ATOM 0 HG CYS A 51 -3.848 -6.926 -3.042 1.00 0.00 H new ATOM 676 N MET A 52 -6.562 -6.915 -0.988 1.00 0.00 N ATOM 677 CA MET A 52 -6.665 -6.427 0.382 1.00 0.00 C ATOM 678 C MET A 52 -5.564 -7.020 1.255 1.00 0.00 C ATOM 679 O MET A 52 -5.826 -7.509 2.354 1.00 0.00 O ATOM 680 CB MET A 52 -8.037 -6.770 0.967 1.00 0.00 C ATOM 681 CG MET A 52 -9.129 -5.789 0.574 1.00 0.00 C ATOM 682 SD MET A 52 -10.746 -6.253 1.222 1.00 0.00 S ATOM 683 CE MET A 52 -11.826 -5.346 0.117 1.00 0.00 C ATOM 0 H MET A 52 -6.448 -6.183 -1.689 1.00 0.00 H new ATOM 0 HA MET A 52 -6.546 -5.344 0.365 1.00 0.00 H new ATOM 0 HB2 MET A 52 -8.323 -7.769 0.639 1.00 0.00 H new ATOM 0 HB3 MET A 52 -7.962 -6.801 2.054 1.00 0.00 H new ATOM 0 HG2 MET A 52 -8.868 -4.795 0.938 1.00 0.00 H new ATOM 0 HG3 MET A 52 -9.182 -5.727 -0.513 1.00 0.00 H new ATOM 0 HE1 MET A 52 -12.865 -5.531 0.390 1.00 0.00 H new ATOM 0 HE2 MET A 52 -11.614 -4.280 0.196 1.00 0.00 H new ATOM 0 HE3 MET A 52 -11.657 -5.675 -0.908 1.00 0.00 H new ATOM 693 N SER A 53 -4.332 -6.972 0.759 1.00 0.00 N ATOM 694 CA SER A 53 -3.191 -7.509 1.492 1.00 0.00 C ATOM 695 C SER A 53 -2.422 -6.393 2.192 1.00 0.00 C ATOM 696 O SER A 53 -2.762 -5.217 2.066 1.00 0.00 O ATOM 697 CB SER A 53 -2.261 -8.269 0.545 1.00 0.00 C ATOM 698 OG SER A 53 -1.414 -9.151 1.261 1.00 0.00 O ATOM 0 H SER A 53 -4.098 -6.567 -0.147 1.00 0.00 H new ATOM 0 HA SER A 53 -3.568 -8.197 2.249 1.00 0.00 H new ATOM 0 HB2 SER A 53 -2.853 -8.833 -0.176 1.00 0.00 H new ATOM 0 HB3 SER A 53 -1.657 -7.561 -0.023 1.00 0.00 H new ATOM 0 HG SER A 53 -0.831 -9.626 0.633 1.00 0.00 H new ATOM 704 N GLU A 54 -1.382 -6.771 2.929 1.00 0.00 N ATOM 705 CA GLU A 54 -0.565 -5.803 3.650 1.00 0.00 C ATOM 706 C GLU A 54 0.360 -5.054 2.695 1.00 0.00 C ATOM 707 O GLU A 54 0.943 -5.644 1.785 1.00 0.00 O ATOM 708 CB GLU A 54 0.260 -6.503 4.732 1.00 0.00 C ATOM 709 CG GLU A 54 -0.569 -6.994 5.906 1.00 0.00 C ATOM 710 CD GLU A 54 -0.696 -5.957 7.005 1.00 0.00 C ATOM 711 OE1 GLU A 54 -1.339 -4.914 6.765 1.00 0.00 O ATOM 712 OE2 GLU A 54 -0.153 -6.190 8.106 1.00 0.00 O ATOM 0 H GLU A 54 -1.086 -7.740 3.042 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.233 -5.083 4.122 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.783 -7.350 4.288 1.00 0.00 H new ATOM 0 HB3 GLU A 54 1.022 -5.815 5.098 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.563 -7.269 5.554 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.115 -7.897 6.314 1.00 0.00 H new ATOM 719 N LYS A 55 0.489 -3.749 2.908 1.00 0.00 N ATOM 720 CA LYS A 55 1.343 -2.917 2.068 1.00 0.00 C ATOM 721 C LYS A 55 2.790 -2.963 2.548 1.00 0.00 C ATOM 722 O LYS A 55 3.078 -2.846 3.739 1.00 0.00 O ATOM 723 CB LYS A 55 0.841 -1.471 2.068 1.00 0.00 C ATOM 724 CG LYS A 55 1.753 -0.510 1.326 1.00 0.00 C ATOM 725 CD LYS A 55 1.283 0.928 1.470 1.00 0.00 C ATOM 726 CE LYS A 55 2.365 1.912 1.051 1.00 0.00 C ATOM 727 NZ LYS A 55 3.392 2.092 2.114 1.00 0.00 N ATOM 0 H LYS A 55 0.013 -3.244 3.656 1.00 0.00 H new ATOM 0 HA LYS A 55 1.303 -3.310 1.052 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -0.150 -1.440 1.616 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.733 -1.133 3.099 1.00 0.00 H new ATOM 0 HG2 LYS A 55 2.769 -0.602 1.710 1.00 0.00 H new ATOM 0 HG3 LYS A 55 1.785 -0.779 0.270 1.00 0.00 H new ATOM 0 HD2 LYS A 55 0.392 1.084 0.861 1.00 0.00 H new ATOM 0 HD3 LYS A 55 0.999 1.117 2.505 1.00 0.00 H new ATOM 0 HE2 LYS A 55 2.845 1.558 0.139 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.910 2.875 0.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 4.102 2.782 1.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 2.936 2.438 2.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 3.856 1.181 2.306 1.00 0.00 H new