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 106:sc= 0.23 USER MOD Set 1.2: A 37 CYS SG : rot -63:sc= -0.953 USER MOD Set 1.3: A 41 ASN : amide:sc= -4.06! C(o=-7.5!,f=-8.2!) USER MOD Set 1.4: A 48 CYS SG : rot 145:sc= 0.673 USER MOD Set 1.5: A 51 CYS SG : rot -56:sc= -3.36 USER MOD Single : A 31 SER OG : rot 26:sc= 0.0864 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 CYS SG : rot -54:sc= -0.151 USER MOD Single : A 40 SER OG : rot -7:sc=0.000829 USER MOD Single : A 42 ASN : amide:sc= -0.307 X(o=-0.31,f=-0.5) USER MOD Single : A 46 ASN : amide:sc= 0.00317 K(o=0.0032,f=-1.5!) USER MOD Single : A 47 LYS NZ :NH3+ 145:sc= -1.21 (180deg=-2.46!) 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 USER MOD Single : A 55 LYS NZ :NH3+ -158:sc= -0.0612 (180deg=-0.386) USER MOD ----------------------------------------------------------------- ATOM 393 N SER A 31 1.315 6.126 -6.454 1.00 0.00 N ATOM 394 CA SER A 31 0.725 4.906 -5.916 1.00 0.00 C ATOM 395 C SER A 31 1.800 3.862 -5.631 1.00 0.00 C ATOM 396 O SER A 31 2.985 4.094 -5.870 1.00 0.00 O ATOM 397 CB SER A 31 -0.306 4.340 -6.895 1.00 0.00 C ATOM 398 OG SER A 31 -1.301 5.301 -7.201 1.00 0.00 O ATOM 0 HA SER A 31 0.228 5.154 -4.978 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.193 4.025 -7.811 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.772 3.454 -6.465 1.00 0.00 H new ATOM 0 HG SER A 31 -0.936 6.202 -7.075 1.00 0.00 H new ATOM 404 N TRP A 32 1.377 2.712 -5.119 1.00 0.00 N ATOM 405 CA TRP A 32 2.303 1.631 -4.801 1.00 0.00 C ATOM 406 C TRP A 32 1.831 0.314 -5.407 1.00 0.00 C ATOM 407 O TRP A 32 0.700 -0.114 -5.179 1.00 0.00 O ATOM 408 CB TRP A 32 2.448 1.486 -3.285 1.00 0.00 C ATOM 409 CG TRP A 32 1.150 1.213 -2.588 1.00 0.00 C ATOM 410 CD1 TRP A 32 0.185 2.125 -2.266 1.00 0.00 C ATOM 411 CD2 TRP A 32 0.676 -0.056 -2.124 1.00 0.00 C ATOM 412 NE1 TRP A 32 -0.860 1.499 -1.630 1.00 0.00 N ATOM 413 CE2 TRP A 32 -0.584 0.161 -1.532 1.00 0.00 C ATOM 414 CE3 TRP A 32 1.192 -1.354 -2.154 1.00 0.00 C ATOM 415 CZ2 TRP A 32 -1.332 -0.872 -0.974 1.00 0.00 C ATOM 416 CZ3 TRP A 32 0.448 -2.379 -1.599 1.00 0.00 C ATOM 417 CH2 TRP A 32 -0.802 -2.134 -1.017 1.00 0.00 C ATOM 0 H TRP A 32 0.399 2.504 -4.915 1.00 0.00 H new ATOM 0 HA TRP A 32 3.274 1.879 -5.230 1.00 0.00 H new ATOM 0 HB2 TRP A 32 3.145 0.676 -3.070 1.00 0.00 H new ATOM 0 HB3 TRP A 32 2.885 2.399 -2.880 1.00 0.00 H new ATOM 0 HD1 TRP A 32 0.236 3.182 -2.480 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.704 1.957 -1.287 1.00 0.00 H new ATOM 0 HE3 TRP A 32 2.154 -1.553 -2.602 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -2.296 -0.685 -0.523 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.838 -3.386 -1.615 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -1.359 -2.957 -0.594 1.00 0.00 H new ATOM 428 N GLU A 33 2.705 -0.324 -6.180 1.00 0.00 N ATOM 429 CA GLU A 33 2.375 -1.592 -6.819 1.00 0.00 C ATOM 430 C GLU A 33 2.434 -2.739 -5.814 1.00 0.00 C ATOM 431 O GLU A 33 3.392 -2.862 -5.050 1.00 0.00 O ATOM 432 CB GLU A 33 3.333 -1.868 -7.980 1.00 0.00 C ATOM 433 CG GLU A 33 2.793 -2.866 -8.991 1.00 0.00 C ATOM 434 CD GLU A 33 1.595 -2.334 -9.754 1.00 0.00 C ATOM 435 OE1 GLU A 33 1.725 -1.272 -10.397 1.00 0.00 O ATOM 436 OE2 GLU A 33 0.528 -2.981 -9.707 1.00 0.00 O ATOM 0 H GLU A 33 3.646 0.016 -6.378 1.00 0.00 H new ATOM 0 HA GLU A 33 1.358 -1.521 -7.205 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.552 -0.930 -8.490 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.276 -2.242 -7.581 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.582 -3.126 -9.697 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.512 -3.784 -8.475 1.00 0.00 H new ATOM 443 N CYS A 34 1.403 -3.577 -5.821 1.00 0.00 N ATOM 444 CA CYS A 34 1.335 -4.714 -4.910 1.00 0.00 C ATOM 445 C CYS A 34 2.383 -5.763 -5.270 1.00 0.00 C ATOM 446 O CYS A 34 3.073 -5.644 -6.283 1.00 0.00 O ATOM 447 CB CYS A 34 -0.061 -5.339 -4.946 1.00 0.00 C ATOM 448 SG CYS A 34 -0.568 -6.115 -3.377 1.00 0.00 S ATOM 0 H CYS A 34 0.603 -3.490 -6.447 1.00 0.00 H new ATOM 0 HA CYS A 34 1.539 -4.353 -3.902 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.786 -4.569 -5.209 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.092 -6.089 -5.737 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.449 -5.364 -2.786 1.00 0.00 H new ATOM 453 N SER A 35 2.496 -6.790 -4.434 1.00 0.00 N ATOM 454 CA SER A 35 3.462 -7.858 -4.661 1.00 0.00 C ATOM 455 C SER A 35 2.755 -9.192 -4.878 1.00 0.00 C ATOM 456 O SER A 35 3.209 -10.029 -5.660 1.00 0.00 O ATOM 457 CB SER A 35 4.425 -7.964 -3.477 1.00 0.00 C ATOM 458 OG SER A 35 3.721 -8.167 -2.264 1.00 0.00 O ATOM 0 H SER A 35 1.930 -6.905 -3.593 1.00 0.00 H new ATOM 0 HA SER A 35 4.029 -7.617 -5.560 1.00 0.00 H new ATOM 0 HB2 SER A 35 5.119 -8.789 -3.641 1.00 0.00 H new ATOM 0 HB3 SER A 35 5.022 -7.055 -3.407 1.00 0.00 H new ATOM 0 HG SER A 35 4.359 -8.233 -1.523 1.00 0.00 H new ATOM 464 N VAL A 36 1.641 -9.385 -4.180 1.00 0.00 N ATOM 465 CA VAL A 36 0.869 -10.617 -4.295 1.00 0.00 C ATOM 466 C VAL A 36 0.010 -10.611 -5.554 1.00 0.00 C ATOM 467 O VAL A 36 -0.159 -11.640 -6.209 1.00 0.00 O ATOM 468 CB VAL A 36 -0.038 -10.828 -3.068 1.00 0.00 C ATOM 469 CG1 VAL A 36 0.793 -11.181 -1.844 1.00 0.00 C ATOM 470 CG2 VAL A 36 -0.882 -9.589 -2.811 1.00 0.00 C ATOM 0 H VAL A 36 1.252 -8.704 -3.528 1.00 0.00 H new ATOM 0 HA VAL A 36 1.586 -11.436 -4.352 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.710 -11.661 -3.273 1.00 0.00 H new ATOM 0 HG11 VAL A 36 0.135 -11.326 -0.987 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.349 -12.099 -2.034 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.491 -10.371 -1.632 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -1.517 -9.755 -1.941 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -0.229 -8.736 -2.626 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.506 -9.387 -3.682 1.00 0.00 H new ATOM 480 N CYS A 37 -0.532 -9.444 -5.888 1.00 0.00 N ATOM 481 CA CYS A 37 -1.375 -9.303 -7.069 1.00 0.00 C ATOM 482 C CYS A 37 -0.741 -8.351 -8.079 1.00 0.00 C ATOM 483 O CYS A 37 -1.119 -8.331 -9.251 1.00 0.00 O ATOM 484 CB CYS A 37 -2.762 -8.793 -6.673 1.00 0.00 C ATOM 485 SG CYS A 37 -2.786 -7.059 -6.114 1.00 0.00 S ATOM 0 H CYS A 37 -0.402 -8.583 -5.357 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.474 -10.284 -7.533 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.433 -8.898 -7.526 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.156 -9.425 -5.878 1.00 0.00 H new ATOM 0 HG CYS A 37 -2.072 -6.941 -5.034 1.00 0.00 H new ATOM 490 N CYS A 38 0.225 -7.565 -7.617 1.00 0.00 N ATOM 491 CA CYS A 38 0.913 -6.611 -8.480 1.00 0.00 C ATOM 492 C CYS A 38 -0.069 -5.600 -9.063 1.00 0.00 C ATOM 493 O CYS A 38 -0.066 -5.337 -10.266 1.00 0.00 O ATOM 494 CB CYS A 38 1.640 -7.343 -9.608 1.00 0.00 C ATOM 495 SG CYS A 38 2.825 -6.318 -10.510 1.00 0.00 S ATOM 0 H CYS A 38 0.550 -7.569 -6.650 1.00 0.00 H new ATOM 0 HA CYS A 38 1.644 -6.074 -7.876 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.164 -8.203 -9.190 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.902 -7.730 -10.311 1.00 0.00 H new ATOM 0 HG CYS A 38 2.229 -5.249 -10.949 1.00 0.00 H new ATOM 501 N VAL A 39 -0.911 -5.036 -8.203 1.00 0.00 N ATOM 502 CA VAL A 39 -1.900 -4.054 -8.632 1.00 0.00 C ATOM 503 C VAL A 39 -1.708 -2.727 -7.907 1.00 0.00 C ATOM 504 O VAL A 39 -1.324 -2.697 -6.738 1.00 0.00 O ATOM 505 CB VAL A 39 -3.335 -4.558 -8.386 1.00 0.00 C ATOM 506 CG1 VAL A 39 -4.347 -3.476 -8.729 1.00 0.00 C ATOM 507 CG2 VAL A 39 -3.601 -5.822 -9.189 1.00 0.00 C ATOM 0 H VAL A 39 -0.928 -5.242 -7.204 1.00 0.00 H new ATOM 0 HA VAL A 39 -1.754 -3.904 -9.702 1.00 0.00 H new ATOM 0 HB VAL A 39 -3.440 -4.798 -7.328 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.355 -3.850 -8.549 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.168 -2.600 -8.105 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.244 -3.201 -9.779 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -4.619 -6.164 -9.003 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -3.477 -5.611 -10.251 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.897 -6.598 -8.889 1.00 0.00 H new ATOM 517 N SER A 40 -1.977 -1.631 -8.609 1.00 0.00 N ATOM 518 CA SER A 40 -1.830 -0.299 -8.034 1.00 0.00 C ATOM 519 C SER A 40 -2.899 -0.045 -6.975 1.00 0.00 C ATOM 520 O SER A 40 -3.946 -0.690 -6.966 1.00 0.00 O ATOM 521 CB SER A 40 -1.918 0.765 -9.129 1.00 0.00 C ATOM 522 OG SER A 40 -0.891 0.593 -10.091 1.00 0.00 O ATOM 0 H SER A 40 -2.298 -1.639 -9.577 1.00 0.00 H new ATOM 0 HA SER A 40 -0.851 -0.241 -7.559 1.00 0.00 H new ATOM 0 HB2 SER A 40 -2.891 0.709 -9.617 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.841 1.757 -8.684 1.00 0.00 H new ATOM 0 HG SER A 40 -0.269 -0.100 -9.785 1.00 0.00 H new ATOM 528 N ASN A 41 -2.625 0.902 -6.083 1.00 0.00 N ATOM 529 CA ASN A 41 -3.561 1.243 -5.018 1.00 0.00 C ATOM 530 C ASN A 41 -3.277 2.638 -4.469 1.00 0.00 C ATOM 531 O ASN A 41 -2.187 3.178 -4.654 1.00 0.00 O ATOM 532 CB ASN A 41 -3.481 0.213 -3.890 1.00 0.00 C ATOM 533 CG ASN A 41 -3.653 -1.208 -4.392 1.00 0.00 C ATOM 534 OD1 ASN A 41 -4.717 -1.578 -4.888 1.00 0.00 O ATOM 535 ND2 ASN A 41 -2.604 -2.012 -4.263 1.00 0.00 N ATOM 0 H ASN A 41 -1.763 1.447 -6.077 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.567 1.235 -5.437 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.519 0.304 -3.386 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -4.250 0.429 -3.149 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -2.661 -2.979 -4.581 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -1.742 -1.662 -3.846 1.00 0.00 H new ATOM 542 N ASN A 42 -4.265 3.215 -3.792 1.00 0.00 N ATOM 543 CA ASN A 42 -4.121 4.547 -3.216 1.00 0.00 C ATOM 544 C ASN A 42 -2.889 4.621 -2.318 1.00 0.00 C ATOM 545 O ASN A 42 -2.649 3.731 -1.503 1.00 0.00 O ATOM 546 CB ASN A 42 -5.372 4.917 -2.417 1.00 0.00 C ATOM 547 CG ASN A 42 -6.633 4.861 -3.257 1.00 0.00 C ATOM 548 OD1 ASN A 42 -6.612 5.172 -4.449 1.00 0.00 O ATOM 549 ND2 ASN A 42 -7.739 4.465 -2.639 1.00 0.00 N ATOM 0 H ASN A 42 -5.174 2.781 -3.629 1.00 0.00 H new ATOM 0 HA ASN A 42 -3.996 5.258 -4.033 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -5.473 4.238 -1.570 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -5.255 5.921 -2.009 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -8.618 4.409 -3.153 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -7.710 4.217 -1.650 1.00 0.00 H new ATOM 556 N ALA A 43 -2.113 5.688 -2.475 1.00 0.00 N ATOM 557 CA ALA A 43 -0.909 5.880 -1.677 1.00 0.00 C ATOM 558 C ALA A 43 -1.233 5.894 -0.187 1.00 0.00 C ATOM 559 O ALA A 43 -0.531 5.282 0.616 1.00 0.00 O ATOM 560 CB ALA A 43 -0.209 7.170 -2.079 1.00 0.00 C ATOM 0 H ALA A 43 -2.297 6.433 -3.148 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.240 5.041 -1.868 1.00 0.00 H new ATOM 0 HB1 ALA A 43 0.689 7.300 -1.475 1.00 0.00 H new ATOM 0 HB2 ALA A 43 0.067 7.121 -3.132 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.880 8.014 -1.918 1.00 0.00 H new ATOM 566 N GLU A 44 -2.301 6.599 0.174 1.00 0.00 N ATOM 567 CA GLU A 44 -2.717 6.693 1.569 1.00 0.00 C ATOM 568 C GLU A 44 -3.202 5.342 2.085 1.00 0.00 C ATOM 569 O GLU A 44 -3.017 5.010 3.256 1.00 0.00 O ATOM 570 CB GLU A 44 -3.824 7.738 1.724 1.00 0.00 C ATOM 571 CG GLU A 44 -5.100 7.388 0.977 1.00 0.00 C ATOM 572 CD GLU A 44 -6.330 8.030 1.590 1.00 0.00 C ATOM 573 OE1 GLU A 44 -6.309 8.308 2.807 1.00 0.00 O ATOM 574 OE2 GLU A 44 -7.313 8.254 0.853 1.00 0.00 O ATOM 0 H GLU A 44 -2.893 7.113 -0.479 1.00 0.00 H new ATOM 0 HA GLU A 44 -1.853 6.998 2.159 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.054 7.857 2.783 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -3.456 8.700 1.367 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -5.008 7.707 -0.061 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -5.226 6.305 0.968 1.00 0.00 H new ATOM 581 N ASP A 45 -3.823 4.566 1.203 1.00 0.00 N ATOM 582 CA ASP A 45 -4.334 3.250 1.568 1.00 0.00 C ATOM 583 C ASP A 45 -3.209 2.350 2.069 1.00 0.00 C ATOM 584 O ASP A 45 -2.261 2.062 1.340 1.00 0.00 O ATOM 585 CB ASP A 45 -5.030 2.600 0.372 1.00 0.00 C ATOM 586 CG ASP A 45 -6.465 3.063 0.215 1.00 0.00 C ATOM 587 OD1 ASP A 45 -6.792 4.161 0.712 1.00 0.00 O ATOM 588 OD2 ASP A 45 -7.263 2.327 -0.403 1.00 0.00 O ATOM 0 H ASP A 45 -3.985 4.826 0.230 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.057 3.379 2.373 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -4.475 2.831 -0.537 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -5.012 1.517 0.490 1.00 0.00 H new ATOM 593 N ASN A 46 -3.321 1.909 3.318 1.00 0.00 N ATOM 594 CA ASN A 46 -2.313 1.043 3.916 1.00 0.00 C ATOM 595 C ASN A 46 -2.593 -0.422 3.594 1.00 0.00 C ATOM 596 O ASN A 46 -2.028 -1.324 4.212 1.00 0.00 O ATOM 597 CB ASN A 46 -2.272 1.244 5.433 1.00 0.00 C ATOM 598 CG ASN A 46 -3.428 0.561 6.138 1.00 0.00 C ATOM 599 OD1 ASN A 46 -4.593 0.831 5.849 1.00 0.00 O ATOM 600 ND2 ASN A 46 -3.108 -0.331 7.068 1.00 0.00 N ATOM 0 H ASN A 46 -4.100 2.138 3.935 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.344 1.311 3.494 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -1.331 0.855 5.823 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -2.293 2.311 5.656 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -3.842 -0.824 7.576 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -2.128 -0.523 7.275 1.00 0.00 H new ATOM 607 N LYS A 47 -3.469 -0.651 2.622 1.00 0.00 N ATOM 608 CA LYS A 47 -3.824 -2.005 2.214 1.00 0.00 C ATOM 609 C LYS A 47 -4.259 -2.037 0.753 1.00 0.00 C ATOM 610 O LYS A 47 -4.451 -0.993 0.128 1.00 0.00 O ATOM 611 CB LYS A 47 -4.945 -2.549 3.103 1.00 0.00 C ATOM 612 CG LYS A 47 -4.451 -3.140 4.412 1.00 0.00 C ATOM 613 CD LYS A 47 -5.473 -4.088 5.016 1.00 0.00 C ATOM 614 CE LYS A 47 -5.100 -4.476 6.439 1.00 0.00 C ATOM 615 NZ LYS A 47 -4.248 -5.697 6.475 1.00 0.00 N ATOM 0 H LYS A 47 -3.947 0.085 2.101 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.941 -2.635 2.325 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -5.648 -1.745 3.320 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -5.495 -3.313 2.553 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.515 -3.673 4.242 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.237 -2.337 5.117 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.456 -3.616 5.012 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.547 -4.985 4.401 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -4.571 -3.650 6.914 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.007 -4.649 7.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.561 -5.618 7.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.847 -6.534 6.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -3.741 -5.793 5.572 1.00 0.00 H new ATOM 629 N CYS A 48 -4.413 -3.241 0.212 1.00 0.00 N ATOM 630 CA CYS A 48 -4.826 -3.410 -1.176 1.00 0.00 C ATOM 631 C CYS A 48 -6.347 -3.446 -1.290 1.00 0.00 C ATOM 632 O CYS A 48 -7.055 -3.515 -0.285 1.00 0.00 O ATOM 633 CB CYS A 48 -4.229 -4.694 -1.755 1.00 0.00 C ATOM 634 SG CYS A 48 -4.125 -4.711 -3.573 1.00 0.00 S ATOM 0 H CYS A 48 -4.258 -4.115 0.715 1.00 0.00 H new ATOM 0 HA CYS A 48 -4.457 -2.557 -1.746 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.230 -4.835 -1.343 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.831 -5.542 -1.428 1.00 0.00 H new ATOM 0 HG CYS A 48 -3.056 -5.354 -3.941 1.00 0.00 H new ATOM 639 N VAL A 49 -6.844 -3.400 -2.522 1.00 0.00 N ATOM 640 CA VAL A 49 -8.281 -3.429 -2.769 1.00 0.00 C ATOM 641 C VAL A 49 -8.674 -4.658 -3.581 1.00 0.00 C ATOM 642 O VAL A 49 -9.777 -5.184 -3.435 1.00 0.00 O ATOM 643 CB VAL A 49 -8.748 -2.164 -3.514 1.00 0.00 C ATOM 644 CG1 VAL A 49 -8.377 -0.915 -2.729 1.00 0.00 C ATOM 645 CG2 VAL A 49 -8.153 -2.120 -4.913 1.00 0.00 C ATOM 0 H VAL A 49 -6.273 -3.342 -3.365 1.00 0.00 H new ATOM 0 HA VAL A 49 -8.769 -3.469 -1.795 1.00 0.00 H new ATOM 0 HB VAL A 49 -9.834 -2.197 -3.606 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -8.715 -0.031 -3.270 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -8.855 -0.945 -1.750 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -7.295 -0.872 -2.603 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -8.493 -1.220 -5.425 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -7.065 -2.110 -4.846 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -8.474 -2.999 -5.473 1.00 0.00 H new ATOM 655 N SER A 50 -7.764 -5.110 -4.437 1.00 0.00 N ATOM 656 CA SER A 50 -8.016 -6.276 -5.276 1.00 0.00 C ATOM 657 C SER A 50 -7.809 -7.567 -4.489 1.00 0.00 C ATOM 658 O SER A 50 -8.602 -8.504 -4.590 1.00 0.00 O ATOM 659 CB SER A 50 -7.099 -6.259 -6.500 1.00 0.00 C ATOM 660 OG SER A 50 -7.365 -7.359 -7.353 1.00 0.00 O ATOM 0 H SER A 50 -6.845 -4.687 -4.568 1.00 0.00 H new ATOM 0 HA SER A 50 -9.053 -6.236 -5.608 1.00 0.00 H new ATOM 0 HB2 SER A 50 -7.238 -5.328 -7.049 1.00 0.00 H new ATOM 0 HB3 SER A 50 -6.058 -6.288 -6.179 1.00 0.00 H new ATOM 0 HG SER A 50 -6.767 -7.324 -8.128 1.00 0.00 H new ATOM 666 N CYS A 51 -6.738 -7.608 -3.704 1.00 0.00 N ATOM 667 CA CYS A 51 -6.424 -8.783 -2.899 1.00 0.00 C ATOM 668 C CYS A 51 -6.543 -8.469 -1.411 1.00 0.00 C ATOM 669 O CYS A 51 -6.656 -9.373 -0.583 1.00 0.00 O ATOM 670 CB CYS A 51 -5.012 -9.281 -3.215 1.00 0.00 C ATOM 671 SG CYS A 51 -3.685 -8.223 -2.554 1.00 0.00 S ATOM 0 H CYS A 51 -6.072 -6.841 -3.608 1.00 0.00 H new ATOM 0 HA CYS A 51 -7.142 -9.565 -3.146 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -4.895 -10.287 -2.812 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.898 -9.355 -4.296 1.00 0.00 H new ATOM 0 HG CYS A 51 -3.841 -7.008 -2.989 1.00 0.00 H new ATOM 676 N MET A 52 -6.517 -7.183 -1.079 1.00 0.00 N ATOM 677 CA MET A 52 -6.623 -6.750 0.310 1.00 0.00 C ATOM 678 C MET A 52 -5.453 -7.276 1.135 1.00 0.00 C ATOM 679 O MET A 52 -5.622 -7.670 2.289 1.00 0.00 O ATOM 680 CB MET A 52 -7.945 -7.227 0.915 1.00 0.00 C ATOM 681 CG MET A 52 -9.170 -6.605 0.267 1.00 0.00 C ATOM 682 SD MET A 52 -10.714 -7.302 0.886 1.00 0.00 S ATOM 683 CE MET A 52 -10.860 -8.764 -0.138 1.00 0.00 C ATOM 0 H MET A 52 -6.424 -6.422 -1.752 1.00 0.00 H new ATOM 0 HA MET A 52 -6.595 -5.661 0.328 1.00 0.00 H new ATOM 0 HB2 MET A 52 -8.007 -8.311 0.823 1.00 0.00 H new ATOM 0 HB3 MET A 52 -7.951 -6.997 1.980 1.00 0.00 H new ATOM 0 HG2 MET A 52 -9.164 -5.530 0.446 1.00 0.00 H new ATOM 0 HG3 MET A 52 -9.118 -6.749 -0.812 1.00 0.00 H new ATOM 0 HE1 MET A 52 -11.769 -9.304 0.126 1.00 0.00 H new ATOM 0 HE2 MET A 52 -10.904 -8.471 -1.187 1.00 0.00 H new ATOM 0 HE3 MET A 52 -9.996 -9.408 0.023 1.00 0.00 H new ATOM 693 N SER A 53 -4.267 -7.280 0.535 1.00 0.00 N ATOM 694 CA SER A 53 -3.069 -7.762 1.214 1.00 0.00 C ATOM 695 C SER A 53 -2.334 -6.614 1.899 1.00 0.00 C ATOM 696 O SER A 53 -2.329 -5.486 1.408 1.00 0.00 O ATOM 697 CB SER A 53 -2.138 -8.457 0.218 1.00 0.00 C ATOM 698 OG SER A 53 -0.982 -8.959 0.866 1.00 0.00 O ATOM 0 H SER A 53 -4.110 -6.955 -0.419 1.00 0.00 H new ATOM 0 HA SER A 53 -3.376 -8.479 1.975 1.00 0.00 H new ATOM 0 HB2 SER A 53 -2.668 -9.274 -0.271 1.00 0.00 H new ATOM 0 HB3 SER A 53 -1.845 -7.754 -0.562 1.00 0.00 H new ATOM 0 HG SER A 53 -0.404 -9.400 0.209 1.00 0.00 H new ATOM 704 N GLU A 54 -1.713 -6.912 3.036 1.00 0.00 N ATOM 705 CA GLU A 54 -0.975 -5.905 3.790 1.00 0.00 C ATOM 706 C GLU A 54 0.024 -5.179 2.893 1.00 0.00 C ATOM 707 O GLU A 54 0.583 -5.764 1.965 1.00 0.00 O ATOM 708 CB GLU A 54 -0.244 -6.552 4.968 1.00 0.00 C ATOM 709 CG GLU A 54 -1.155 -6.903 6.131 1.00 0.00 C ATOM 710 CD GLU A 54 -0.404 -7.032 7.442 1.00 0.00 C ATOM 711 OE1 GLU A 54 0.630 -6.351 7.604 1.00 0.00 O ATOM 712 OE2 GLU A 54 -0.852 -7.815 8.307 1.00 0.00 O ATOM 0 H GLU A 54 -1.706 -7.842 3.455 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.690 -5.177 4.172 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.255 -7.457 4.622 1.00 0.00 H new ATOM 0 HB3 GLU A 54 0.534 -5.874 5.319 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.923 -6.136 6.230 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -1.667 -7.841 5.916 1.00 0.00 H new ATOM 719 N LYS A 55 0.244 -3.900 3.177 1.00 0.00 N ATOM 720 CA LYS A 55 1.175 -3.092 2.399 1.00 0.00 C ATOM 721 C LYS A 55 2.573 -3.135 3.008 1.00 0.00 C ATOM 722 O LYS A 55 2.753 -3.013 4.220 1.00 0.00 O ATOM 723 CB LYS A 55 0.686 -1.644 2.323 1.00 0.00 C ATOM 724 CG LYS A 55 1.667 -0.705 1.644 1.00 0.00 C ATOM 725 CD LYS A 55 1.242 0.747 1.789 1.00 0.00 C ATOM 726 CE LYS A 55 2.434 1.688 1.700 1.00 0.00 C ATOM 727 NZ LYS A 55 3.347 1.539 2.867 1.00 0.00 N ATOM 0 H LYS A 55 -0.210 -3.400 3.941 1.00 0.00 H new ATOM 0 HA LYS A 55 1.223 -3.507 1.392 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -0.261 -1.617 1.785 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.489 -1.282 3.332 1.00 0.00 H new ATOM 0 HG2 LYS A 55 2.659 -0.839 2.076 1.00 0.00 H new ATOM 0 HG3 LYS A 55 1.743 -0.959 0.587 1.00 0.00 H new ATOM 0 HD2 LYS A 55 0.522 0.996 1.010 1.00 0.00 H new ATOM 0 HD3 LYS A 55 0.738 0.886 2.745 1.00 0.00 H new ATOM 0 HE2 LYS A 55 2.985 1.490 0.780 1.00 0.00 H new ATOM 0 HE3 LYS A 55 2.080 2.718 1.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 3.914 2.404 2.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 2.786 1.381 3.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 3.979 0.728 2.712 1.00 0.00 H new