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 46 ASN : amide:sc= -2.42! C(o=-2.5!,f=-9!) USER MOD Set 1.2: A 47 LYS NZ :NH3+ -161:sc= -0.0308 (180deg=-0.263) USER MOD Set 2.1: A 34 CYS SG : rot -173:sc= -0.269 USER MOD Set 2.2: A 37 CYS SG : rot -106:sc= -6.18! USER MOD Set 2.3: A 41 ASN : amide:sc= -1.76 K(o=-9.7,f=-11!) USER MOD Set 2.4: A 48 CYS SG : rot 140:sc= 1.16 USER MOD Set 2.5: A 51 CYS SG : rot -49:sc= -3.24! USER MOD Set 2.6: A 53 SER OG : rot -102:sc= 0.59 USER MOD Single : A 31 SER OG : rot 91:sc= 0.206! 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= -1.23 K(o=-1.2,f=-5.2!) 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+ 160:sc= -0.043 (180deg=-0.295) USER MOD ----------------------------------------------------------------- ATOM 393 N SER A 31 2.018 6.091 -6.134 1.00 0.00 N ATOM 394 CA SER A 31 1.289 4.936 -5.621 1.00 0.00 C ATOM 395 C SER A 31 2.248 3.809 -5.252 1.00 0.00 C ATOM 396 O SER A 31 3.456 3.912 -5.466 1.00 0.00 O ATOM 397 CB SER A 31 0.279 4.442 -6.659 1.00 0.00 C ATOM 398 OG SER A 31 0.107 3.038 -6.575 1.00 0.00 O ATOM 0 HA SER A 31 0.755 5.244 -4.722 1.00 0.00 H new ATOM 0 HB2 SER A 31 -0.679 4.939 -6.504 1.00 0.00 H new ATOM 0 HB3 SER A 31 0.620 4.711 -7.659 1.00 0.00 H new ATOM 0 HG SER A 31 -0.631 2.835 -5.964 1.00 0.00 H new ATOM 404 N TRP A 32 1.701 2.734 -4.696 1.00 0.00 N ATOM 405 CA TRP A 32 2.507 1.586 -4.297 1.00 0.00 C ATOM 406 C TRP A 32 1.982 0.304 -4.933 1.00 0.00 C ATOM 407 O TRP A 32 0.877 -0.143 -4.628 1.00 0.00 O ATOM 408 CB TRP A 32 2.515 1.448 -2.773 1.00 0.00 C ATOM 409 CG TRP A 32 1.154 1.214 -2.191 1.00 0.00 C ATOM 410 CD1 TRP A 32 0.260 2.165 -1.790 1.00 0.00 C ATOM 411 CD2 TRP A 32 0.534 -0.053 -1.943 1.00 0.00 C ATOM 412 NE1 TRP A 32 -0.879 1.565 -1.308 1.00 0.00 N ATOM 413 CE2 TRP A 32 -0.736 0.206 -1.391 1.00 0.00 C ATOM 414 CE3 TRP A 32 0.928 -1.380 -2.135 1.00 0.00 C ATOM 415 CZ2 TRP A 32 -1.612 -0.814 -1.030 1.00 0.00 C ATOM 416 CZ3 TRP A 32 0.058 -2.391 -1.775 1.00 0.00 C ATOM 417 CH2 TRP A 32 -1.200 -2.104 -1.229 1.00 0.00 C ATOM 0 H TRP A 32 0.703 2.633 -4.511 1.00 0.00 H new ATOM 0 HA TRP A 32 3.527 1.751 -4.646 1.00 0.00 H new ATOM 0 HB2 TRP A 32 3.169 0.622 -2.494 1.00 0.00 H new ATOM 0 HB3 TRP A 32 2.939 2.352 -2.336 1.00 0.00 H new ATOM 0 HD1 TRP A 32 0.424 3.231 -1.844 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.698 2.053 -0.947 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.895 -1.611 -2.557 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -2.582 -0.595 -0.608 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.353 -3.420 -1.917 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -1.858 -2.917 -0.960 1.00 0.00 H new ATOM 428 N GLU A 33 2.782 -0.284 -5.818 1.00 0.00 N ATOM 429 CA GLU A 33 2.395 -1.515 -6.497 1.00 0.00 C ATOM 430 C GLU A 33 2.402 -2.695 -5.529 1.00 0.00 C ATOM 431 O GLU A 33 3.230 -2.763 -4.620 1.00 0.00 O ATOM 432 CB GLU A 33 3.340 -1.796 -7.667 1.00 0.00 C ATOM 433 CG GLU A 33 2.776 -2.777 -8.681 1.00 0.00 C ATOM 434 CD GLU A 33 1.699 -2.161 -9.553 1.00 0.00 C ATOM 435 OE1 GLU A 33 0.965 -1.283 -9.055 1.00 0.00 O ATOM 436 OE2 GLU A 33 1.591 -2.558 -10.732 1.00 0.00 O ATOM 0 H GLU A 33 3.701 0.072 -6.081 1.00 0.00 H new ATOM 0 HA GLU A 33 1.382 -1.387 -6.879 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.570 -0.857 -8.171 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.280 -2.188 -7.278 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.584 -3.145 -9.314 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.364 -3.639 -8.156 1.00 0.00 H new ATOM 443 N CYS A 34 1.472 -3.622 -5.730 1.00 0.00 N ATOM 444 CA CYS A 34 1.368 -4.799 -4.876 1.00 0.00 C ATOM 445 C CYS A 34 2.403 -5.849 -5.268 1.00 0.00 C ATOM 446 O CYS A 34 3.114 -5.694 -6.261 1.00 0.00 O ATOM 447 CB CYS A 34 -0.038 -5.396 -4.964 1.00 0.00 C ATOM 448 SG CYS A 34 -0.574 -6.262 -3.454 1.00 0.00 S ATOM 0 H CYS A 34 0.779 -3.581 -6.477 1.00 0.00 H new ATOM 0 HA CYS A 34 1.561 -4.490 -3.849 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.747 -4.598 -5.183 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.074 -6.093 -5.802 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.713 -6.850 -3.672 1.00 0.00 H new ATOM 453 N SER A 35 2.482 -6.917 -4.481 1.00 0.00 N ATOM 454 CA SER A 35 3.433 -7.991 -4.744 1.00 0.00 C ATOM 455 C SER A 35 2.707 -9.304 -5.019 1.00 0.00 C ATOM 456 O SER A 35 3.134 -10.100 -5.855 1.00 0.00 O ATOM 457 CB SER A 35 4.384 -8.160 -3.558 1.00 0.00 C ATOM 458 OG SER A 35 3.683 -8.564 -2.395 1.00 0.00 O ATOM 0 H SER A 35 1.899 -7.062 -3.656 1.00 0.00 H new ATOM 0 HA SER A 35 4.011 -7.723 -5.629 1.00 0.00 H new ATOM 0 HB2 SER A 35 5.146 -8.900 -3.802 1.00 0.00 H new ATOM 0 HB3 SER A 35 4.902 -7.220 -3.366 1.00 0.00 H new ATOM 0 HG SER A 35 4.314 -8.667 -1.652 1.00 0.00 H new ATOM 464 N VAL A 36 1.605 -9.524 -4.308 1.00 0.00 N ATOM 465 CA VAL A 36 0.818 -10.740 -4.475 1.00 0.00 C ATOM 466 C VAL A 36 -0.011 -10.686 -5.753 1.00 0.00 C ATOM 467 O VAL A 36 -0.097 -11.667 -6.492 1.00 0.00 O ATOM 468 CB VAL A 36 -0.121 -10.969 -3.276 1.00 0.00 C ATOM 469 CG1 VAL A 36 0.681 -11.262 -2.017 1.00 0.00 C ATOM 470 CG2 VAL A 36 -1.028 -9.765 -3.072 1.00 0.00 C ATOM 0 H VAL A 36 1.237 -8.876 -3.611 1.00 0.00 H new ATOM 0 HA VAL A 36 1.524 -11.568 -4.538 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.748 -11.835 -3.488 1.00 0.00 H new ATOM 0 HG11 VAL A 36 0.000 -11.421 -1.181 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.284 -12.157 -2.170 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.335 -10.418 -1.797 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -1.685 -9.944 -2.221 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -0.421 -8.880 -2.882 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.629 -9.607 -3.967 1.00 0.00 H new ATOM 480 N CYS A 37 -0.621 -9.534 -6.008 1.00 0.00 N ATOM 481 CA CYS A 37 -1.444 -9.350 -7.197 1.00 0.00 C ATOM 482 C CYS A 37 -0.849 -8.284 -8.112 1.00 0.00 C ATOM 483 O CYS A 37 -1.260 -8.139 -9.264 1.00 0.00 O ATOM 484 CB CYS A 37 -2.870 -8.960 -6.801 1.00 0.00 C ATOM 485 SG CYS A 37 -3.034 -7.245 -6.210 1.00 0.00 S ATOM 0 H CYS A 37 -0.561 -8.713 -5.406 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.470 -10.295 -7.739 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.526 -9.101 -7.660 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.217 -9.637 -6.020 1.00 0.00 H new ATOM 0 HG CYS A 37 -3.208 -7.245 -4.922 1.00 0.00 H new ATOM 490 N CYS A 38 0.121 -7.540 -7.591 1.00 0.00 N ATOM 491 CA CYS A 38 0.773 -6.486 -8.360 1.00 0.00 C ATOM 492 C CYS A 38 -0.255 -5.514 -8.932 1.00 0.00 C ATOM 493 O CYS A 38 -0.215 -5.178 -10.115 1.00 0.00 O ATOM 494 CB CYS A 38 1.604 -7.092 -9.492 1.00 0.00 C ATOM 495 SG CYS A 38 2.936 -8.178 -8.929 1.00 0.00 S ATOM 0 H CYS A 38 0.473 -7.647 -6.640 1.00 0.00 H new ATOM 0 HA CYS A 38 1.432 -5.936 -7.689 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.944 -7.656 -10.151 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.034 -6.285 -10.085 1.00 0.00 H new ATOM 0 HG CYS A 38 3.581 -8.643 -9.958 1.00 0.00 H new ATOM 501 N VAL A 39 -1.176 -5.068 -8.083 1.00 0.00 N ATOM 502 CA VAL A 39 -2.215 -4.136 -8.503 1.00 0.00 C ATOM 503 C VAL A 39 -1.983 -2.751 -7.910 1.00 0.00 C ATOM 504 O VAL A 39 -1.555 -2.619 -6.763 1.00 0.00 O ATOM 505 CB VAL A 39 -3.614 -4.631 -8.091 1.00 0.00 C ATOM 506 CG1 VAL A 39 -4.670 -3.591 -8.429 1.00 0.00 C ATOM 507 CG2 VAL A 39 -3.927 -5.959 -8.763 1.00 0.00 C ATOM 0 H VAL A 39 -1.223 -5.337 -7.100 1.00 0.00 H new ATOM 0 HA VAL A 39 -2.165 -4.076 -9.590 1.00 0.00 H new ATOM 0 HB VAL A 39 -3.623 -4.784 -7.012 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.652 -3.959 -8.130 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.452 -2.665 -7.897 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.664 -3.402 -9.503 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -4.919 -6.295 -8.461 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -3.900 -5.834 -9.846 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.187 -6.701 -8.465 1.00 0.00 H new ATOM 517 N SER A 40 -2.269 -1.720 -8.699 1.00 0.00 N ATOM 518 CA SER A 40 -2.088 -0.343 -8.253 1.00 0.00 C ATOM 519 C SER A 40 -3.056 -0.007 -7.123 1.00 0.00 C ATOM 520 O SER A 40 -4.147 -0.570 -7.037 1.00 0.00 O ATOM 521 CB SER A 40 -2.294 0.624 -9.420 1.00 0.00 C ATOM 522 OG SER A 40 -3.673 0.838 -9.669 1.00 0.00 O ATOM 0 H SER A 40 -2.627 -1.812 -9.650 1.00 0.00 H new ATOM 0 HA SER A 40 -1.069 -0.239 -7.879 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.810 1.575 -9.198 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.817 0.225 -10.315 1.00 0.00 H new ATOM 0 HG SER A 40 -3.777 1.461 -10.418 1.00 0.00 H new ATOM 528 N ASN A 41 -2.648 0.915 -6.257 1.00 0.00 N ATOM 529 CA ASN A 41 -3.478 1.327 -5.131 1.00 0.00 C ATOM 530 C ASN A 41 -3.156 2.759 -4.713 1.00 0.00 C ATOM 531 O ASN A 41 -2.163 3.336 -5.152 1.00 0.00 O ATOM 532 CB ASN A 41 -3.274 0.380 -3.947 1.00 0.00 C ATOM 533 CG ASN A 41 -3.497 -1.072 -4.322 1.00 0.00 C ATOM 534 OD1 ASN A 41 -4.590 -1.456 -4.739 1.00 0.00 O ATOM 535 ND2 ASN A 41 -2.459 -1.888 -4.176 1.00 0.00 N ATOM 0 H ASN A 41 -1.748 1.391 -6.314 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.521 1.285 -5.446 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.263 0.501 -3.559 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.958 0.654 -3.144 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -2.550 -2.876 -4.413 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -1.571 -1.527 -3.827 1.00 0.00 H new ATOM 542 N ASN A 42 -4.004 3.325 -3.860 1.00 0.00 N ATOM 543 CA ASN A 42 -3.810 4.689 -3.382 1.00 0.00 C ATOM 544 C ASN A 42 -2.605 4.773 -2.450 1.00 0.00 C ATOM 545 O ASN A 42 -2.229 3.788 -1.815 1.00 0.00 O ATOM 546 CB ASN A 42 -5.065 5.181 -2.657 1.00 0.00 C ATOM 547 CG ASN A 42 -5.271 6.676 -2.808 1.00 0.00 C ATOM 548 OD1 ASN A 42 -4.640 7.474 -2.116 1.00 0.00 O ATOM 549 ND2 ASN A 42 -6.159 7.061 -3.717 1.00 0.00 N ATOM 0 H ASN A 42 -4.831 2.860 -3.486 1.00 0.00 H new ATOM 0 HA ASN A 42 -3.624 5.327 -4.246 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -5.936 4.656 -3.048 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -4.991 4.932 -1.598 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -6.341 8.054 -3.864 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -6.659 6.364 -4.268 1.00 0.00 H new ATOM 556 N ALA A 43 -2.004 5.956 -2.374 1.00 0.00 N ATOM 557 CA ALA A 43 -0.844 6.169 -1.518 1.00 0.00 C ATOM 558 C ALA A 43 -1.234 6.134 -0.044 1.00 0.00 C ATOM 559 O ALA A 43 -0.459 5.689 0.801 1.00 0.00 O ATOM 560 CB ALA A 43 -0.174 7.493 -1.857 1.00 0.00 C ATOM 0 H ALA A 43 -2.301 6.781 -2.895 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.137 5.359 -1.699 1.00 0.00 H new ATOM 0 HB1 ALA A 43 0.691 7.639 -1.210 1.00 0.00 H new ATOM 0 HB2 ALA A 43 0.149 7.481 -2.898 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.882 8.308 -1.706 1.00 0.00 H new ATOM 566 N GLU A 44 -2.440 6.607 0.255 1.00 0.00 N ATOM 567 CA GLU A 44 -2.932 6.630 1.628 1.00 0.00 C ATOM 568 C GLU A 44 -3.354 5.234 2.078 1.00 0.00 C ATOM 569 O GLU A 44 -3.080 4.825 3.206 1.00 0.00 O ATOM 570 CB GLU A 44 -4.111 7.597 1.755 1.00 0.00 C ATOM 571 CG GLU A 44 -5.367 7.122 1.043 1.00 0.00 C ATOM 572 CD GLU A 44 -6.557 8.028 1.294 1.00 0.00 C ATOM 573 OE1 GLU A 44 -6.813 8.357 2.472 1.00 0.00 O ATOM 574 OE2 GLU A 44 -7.231 8.407 0.315 1.00 0.00 O ATOM 0 H GLU A 44 -3.094 6.979 -0.434 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.121 6.971 2.272 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.336 7.745 2.811 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -3.820 8.567 1.352 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -5.175 7.069 -0.029 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -5.608 6.112 1.374 1.00 0.00 H new ATOM 581 N ASP A 45 -4.022 4.509 1.188 1.00 0.00 N ATOM 582 CA ASP A 45 -4.483 3.159 1.492 1.00 0.00 C ATOM 583 C ASP A 45 -3.306 2.244 1.819 1.00 0.00 C ATOM 584 O ASP A 45 -2.546 1.854 0.933 1.00 0.00 O ATOM 585 CB ASP A 45 -5.276 2.590 0.315 1.00 0.00 C ATOM 586 CG ASP A 45 -6.729 3.020 0.333 1.00 0.00 C ATOM 587 OD1 ASP A 45 -7.022 4.096 0.895 1.00 0.00 O ATOM 588 OD2 ASP A 45 -7.574 2.281 -0.213 1.00 0.00 O ATOM 0 H ASP A 45 -4.257 4.833 0.250 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.133 3.212 2.365 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -4.816 2.913 -0.619 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -5.222 1.502 0.337 1.00 0.00 H new ATOM 593 N ASN A 46 -3.162 1.907 3.096 1.00 0.00 N ATOM 594 CA ASN A 46 -2.077 1.040 3.540 1.00 0.00 C ATOM 595 C ASN A 46 -2.400 -0.424 3.257 1.00 0.00 C ATOM 596 O ASN A 46 -1.715 -1.327 3.738 1.00 0.00 O ATOM 597 CB ASN A 46 -1.818 1.237 5.035 1.00 0.00 C ATOM 598 CG ASN A 46 -2.955 0.715 5.892 1.00 0.00 C ATOM 599 OD1 ASN A 46 -3.695 -0.180 5.484 1.00 0.00 O ATOM 600 ND2 ASN A 46 -3.098 1.274 7.088 1.00 0.00 N ATOM 0 H ASN A 46 -3.783 2.221 3.842 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.179 1.310 2.984 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -0.895 0.728 5.311 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -1.670 2.298 5.239 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -3.845 0.964 7.710 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -2.461 2.013 7.385 1.00 0.00 H new ATOM 607 N LYS A 47 -3.448 -0.652 2.472 1.00 0.00 N ATOM 608 CA LYS A 47 -3.862 -2.005 2.122 1.00 0.00 C ATOM 609 C LYS A 47 -4.343 -2.069 0.676 1.00 0.00 C ATOM 610 O LYS A 47 -4.811 -1.074 0.121 1.00 0.00 O ATOM 611 CB LYS A 47 -4.973 -2.480 3.062 1.00 0.00 C ATOM 612 CG LYS A 47 -4.457 -3.150 4.323 1.00 0.00 C ATOM 613 CD LYS A 47 -5.449 -4.168 4.859 1.00 0.00 C ATOM 614 CE LYS A 47 -6.589 -3.494 5.608 1.00 0.00 C ATOM 615 NZ LYS A 47 -6.131 -2.892 6.890 1.00 0.00 N ATOM 0 H LYS A 47 -4.026 0.084 2.066 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.999 -2.662 2.229 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -5.591 -1.627 3.341 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -5.616 -3.178 2.527 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.507 -3.642 4.112 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.263 -2.394 5.084 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.851 -4.755 4.034 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.936 -4.863 5.524 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.028 -2.719 4.980 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.373 -4.224 5.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.950 -2.734 7.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -5.462 -3.537 7.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -5.661 -1.984 6.699 1.00 0.00 H new ATOM 629 N CYS A 48 -4.227 -3.247 0.070 1.00 0.00 N ATOM 630 CA CYS A 48 -4.651 -3.442 -1.311 1.00 0.00 C ATOM 631 C CYS A 48 -6.171 -3.531 -1.406 1.00 0.00 C ATOM 632 O CYS A 48 -6.865 -3.598 -0.391 1.00 0.00 O ATOM 633 CB CYS A 48 -4.017 -4.710 -1.886 1.00 0.00 C ATOM 634 SG CYS A 48 -3.974 -4.760 -3.707 1.00 0.00 S ATOM 0 H CYS A 48 -3.843 -4.081 0.515 1.00 0.00 H new ATOM 0 HA CYS A 48 -4.319 -2.582 -1.892 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.999 -4.799 -1.507 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.569 -5.577 -1.522 1.00 0.00 H new ATOM 0 HG CYS A 48 -2.843 -5.266 -4.101 1.00 0.00 H new ATOM 639 N VAL A 49 -6.683 -3.533 -2.633 1.00 0.00 N ATOM 640 CA VAL A 49 -8.120 -3.616 -2.862 1.00 0.00 C ATOM 641 C VAL A 49 -8.486 -4.899 -3.598 1.00 0.00 C ATOM 642 O VAL A 49 -9.566 -5.455 -3.399 1.00 0.00 O ATOM 643 CB VAL A 49 -8.630 -2.409 -3.671 1.00 0.00 C ATOM 644 CG1 VAL A 49 -8.310 -1.108 -2.950 1.00 0.00 C ATOM 645 CG2 VAL A 49 -8.031 -2.414 -5.069 1.00 0.00 C ATOM 0 H VAL A 49 -6.123 -3.478 -3.484 1.00 0.00 H new ATOM 0 HA VAL A 49 -8.597 -3.615 -1.882 1.00 0.00 H new ATOM 0 HB VAL A 49 -9.713 -2.488 -3.764 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -8.678 -0.267 -3.537 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -8.791 -1.106 -1.972 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -7.231 -1.018 -2.824 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -8.402 -1.554 -5.627 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.945 -2.360 -5.000 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -8.316 -3.331 -5.584 1.00 0.00 H new ATOM 655 N SER A 50 -7.579 -5.365 -4.451 1.00 0.00 N ATOM 656 CA SER A 50 -7.808 -6.582 -5.221 1.00 0.00 C ATOM 657 C SER A 50 -7.614 -7.820 -4.351 1.00 0.00 C ATOM 658 O SER A 50 -8.399 -8.766 -4.413 1.00 0.00 O ATOM 659 CB SER A 50 -6.862 -6.636 -6.423 1.00 0.00 C ATOM 660 OG SER A 50 -7.129 -7.769 -7.231 1.00 0.00 O ATOM 0 H SER A 50 -6.679 -4.918 -4.626 1.00 0.00 H new ATOM 0 HA SER A 50 -8.838 -6.568 -5.578 1.00 0.00 H new ATOM 0 HB2 SER A 50 -6.971 -5.728 -7.017 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.829 -6.668 -6.076 1.00 0.00 H new ATOM 0 HG SER A 50 -6.513 -7.780 -7.993 1.00 0.00 H new ATOM 666 N CYS A 51 -6.561 -7.806 -3.540 1.00 0.00 N ATOM 667 CA CYS A 51 -6.261 -8.926 -2.656 1.00 0.00 C ATOM 668 C CYS A 51 -6.450 -8.531 -1.194 1.00 0.00 C ATOM 669 O CYS A 51 -6.369 -9.371 -0.299 1.00 0.00 O ATOM 670 CB CYS A 51 -4.829 -9.412 -2.884 1.00 0.00 C ATOM 671 SG CYS A 51 -3.552 -8.173 -2.496 1.00 0.00 S ATOM 0 H CYS A 51 -5.901 -7.031 -3.477 1.00 0.00 H new ATOM 0 HA CYS A 51 -6.953 -9.735 -2.887 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -4.656 -10.299 -2.274 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.721 -9.715 -3.925 1.00 0.00 H new ATOM 0 HG CYS A 51 -3.854 -7.045 -3.068 1.00 0.00 H new ATOM 676 N MET A 52 -6.702 -7.247 -0.961 1.00 0.00 N ATOM 677 CA MET A 52 -6.903 -6.741 0.391 1.00 0.00 C ATOM 678 C MET A 52 -5.759 -7.166 1.307 1.00 0.00 C ATOM 679 O MET A 52 -5.957 -7.390 2.501 1.00 0.00 O ATOM 680 CB MET A 52 -8.234 -7.243 0.954 1.00 0.00 C ATOM 681 CG MET A 52 -8.212 -8.711 1.349 1.00 0.00 C ATOM 682 SD MET A 52 -9.377 -9.091 2.672 1.00 0.00 S ATOM 683 CE MET A 52 -9.561 -10.861 2.463 1.00 0.00 C ATOM 0 H MET A 52 -6.772 -6.538 -1.691 1.00 0.00 H new ATOM 0 HA MET A 52 -6.923 -5.652 0.345 1.00 0.00 H new ATOM 0 HB2 MET A 52 -8.499 -6.645 1.826 1.00 0.00 H new ATOM 0 HB3 MET A 52 -9.016 -7.087 0.210 1.00 0.00 H new ATOM 0 HG2 MET A 52 -8.446 -9.322 0.477 1.00 0.00 H new ATOM 0 HG3 MET A 52 -7.205 -8.983 1.667 1.00 0.00 H new ATOM 0 HE1 MET A 52 -10.254 -11.246 3.211 1.00 0.00 H new ATOM 0 HE2 MET A 52 -9.949 -11.071 1.467 1.00 0.00 H new ATOM 0 HE3 MET A 52 -8.592 -11.344 2.584 1.00 0.00 H new ATOM 693 N SER A 53 -4.562 -7.275 0.739 1.00 0.00 N ATOM 694 CA SER A 53 -3.387 -7.676 1.503 1.00 0.00 C ATOM 695 C SER A 53 -2.700 -6.463 2.122 1.00 0.00 C ATOM 696 O SER A 53 -2.966 -5.324 1.739 1.00 0.00 O ATOM 697 CB SER A 53 -2.403 -8.432 0.608 1.00 0.00 C ATOM 698 OG SER A 53 -1.538 -7.536 -0.068 1.00 0.00 O ATOM 0 H SER A 53 -4.381 -7.091 -0.248 1.00 0.00 H new ATOM 0 HA SER A 53 -3.716 -8.335 2.307 1.00 0.00 H new ATOM 0 HB2 SER A 53 -1.816 -9.124 1.211 1.00 0.00 H new ATOM 0 HB3 SER A 53 -2.953 -9.030 -0.119 1.00 0.00 H new ATOM 0 HG SER A 53 -1.838 -7.428 -0.995 1.00 0.00 H new ATOM 704 N GLU A 54 -1.816 -6.716 3.082 1.00 0.00 N ATOM 705 CA GLU A 54 -1.092 -5.644 3.755 1.00 0.00 C ATOM 706 C GLU A 54 0.033 -5.111 2.872 1.00 0.00 C ATOM 707 O GLU A 54 0.703 -5.870 2.172 1.00 0.00 O ATOM 708 CB GLU A 54 -0.520 -6.141 5.084 1.00 0.00 C ATOM 709 CG GLU A 54 -1.561 -6.276 6.182 1.00 0.00 C ATOM 710 CD GLU A 54 -2.000 -4.935 6.737 1.00 0.00 C ATOM 711 OE1 GLU A 54 -2.395 -4.061 5.938 1.00 0.00 O ATOM 712 OE2 GLU A 54 -1.948 -4.759 7.973 1.00 0.00 O ATOM 0 H GLU A 54 -1.584 -7.653 3.411 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.793 -4.833 3.951 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -0.044 -7.109 4.926 1.00 0.00 H new ATOM 0 HB3 GLU A 54 0.258 -5.453 5.415 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -2.430 -6.805 5.791 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -1.155 -6.884 6.990 1.00 0.00 H new ATOM 719 N LYS A 55 0.235 -3.798 2.911 1.00 0.00 N ATOM 720 CA LYS A 55 1.279 -3.160 2.117 1.00 0.00 C ATOM 721 C LYS A 55 2.616 -3.192 2.849 1.00 0.00 C ATOM 722 O LYS A 55 2.696 -2.967 4.056 1.00 0.00 O ATOM 723 CB LYS A 55 0.894 -1.713 1.799 1.00 0.00 C ATOM 724 CG LYS A 55 1.948 -0.965 1.002 1.00 0.00 C ATOM 725 CD LYS A 55 1.637 0.521 0.923 1.00 0.00 C ATOM 726 CE LYS A 55 2.236 1.279 2.098 1.00 0.00 C ATOM 727 NZ LYS A 55 3.722 1.330 2.026 1.00 0.00 N ATOM 0 H LYS A 55 -0.311 -3.155 3.484 1.00 0.00 H new ATOM 0 HA LYS A 55 1.382 -3.716 1.185 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -0.042 -1.709 1.241 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.711 -1.181 2.733 1.00 0.00 H new ATOM 0 HG2 LYS A 55 2.925 -1.109 1.464 1.00 0.00 H new ATOM 0 HG3 LYS A 55 2.007 -1.379 -0.004 1.00 0.00 H new ATOM 0 HD2 LYS A 55 2.028 0.926 -0.010 1.00 0.00 H new ATOM 0 HD3 LYS A 55 0.557 0.667 0.907 1.00 0.00 H new ATOM 0 HE2 LYS A 55 1.838 2.294 2.116 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.934 0.802 3.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 4.072 2.109 2.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 4.117 0.431 2.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 4.017 1.486 1.041 1.00 0.00 H new