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 144:sc= 0.232 USER MOD Set 1.2: A 37 CYS SG : rot -36:sc= -1.45 USER MOD Set 1.3: A 41 ASN :FLIP amide:sc= -1.82! C(o=-2.4!,f=-0.11!) USER MOD Set 1.4: A 48 CYS SG : rot 24:sc= 1.74 USER MOD Set 1.5: A 51 CYS SG : rot -51:sc= -0.0789 USER MOD Set 1.6: A 53 SER OG : rot -98:sc= 1.26 USER MOD Single : A 31 SER OG : rot 25:sc= 0.182 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 CYS SG : rot 180:sc= -1.6 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 ASN :FLIP amide:sc= -0.0786 F(o=-1,f=-0.079) 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 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 393 N SER A 31 1.802 5.963 -5.944 1.00 0.00 N ATOM 394 CA SER A 31 1.186 4.702 -5.547 1.00 0.00 C ATOM 395 C SER A 31 2.248 3.668 -5.186 1.00 0.00 C ATOM 396 O SER A 31 3.446 3.919 -5.321 1.00 0.00 O ATOM 397 CB SER A 31 0.299 4.167 -6.672 1.00 0.00 C ATOM 398 OG SER A 31 -0.588 5.167 -7.142 1.00 0.00 O ATOM 0 HA SER A 31 0.571 4.888 -4.666 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.922 3.814 -7.494 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.271 3.310 -6.313 1.00 0.00 H new ATOM 0 HG SER A 31 -0.207 6.052 -6.964 1.00 0.00 H new ATOM 404 N TRP A 32 1.800 2.506 -4.726 1.00 0.00 N ATOM 405 CA TRP A 32 2.711 1.432 -4.345 1.00 0.00 C ATOM 406 C TRP A 32 2.298 0.113 -4.988 1.00 0.00 C ATOM 407 O TRP A 32 1.214 -0.404 -4.721 1.00 0.00 O ATOM 408 CB TRP A 32 2.748 1.283 -2.823 1.00 0.00 C ATOM 409 CG TRP A 32 1.389 1.145 -2.207 1.00 0.00 C ATOM 410 CD1 TRP A 32 0.532 2.157 -1.877 1.00 0.00 C ATOM 411 CD2 TRP A 32 0.731 -0.074 -1.846 1.00 0.00 C ATOM 412 NE1 TRP A 32 -0.618 1.640 -1.332 1.00 0.00 N ATOM 413 CE2 TRP A 32 -0.522 0.273 -1.303 1.00 0.00 C ATOM 414 CE3 TRP A 32 1.077 -1.425 -1.930 1.00 0.00 C ATOM 415 CZ2 TRP A 32 -1.426 -0.682 -0.846 1.00 0.00 C ATOM 416 CZ3 TRP A 32 0.179 -2.372 -1.476 1.00 0.00 C ATOM 417 CH2 TRP A 32 -1.061 -1.998 -0.941 1.00 0.00 C ATOM 0 H TRP A 32 0.812 2.283 -4.608 1.00 0.00 H new ATOM 0 HA TRP A 32 3.708 1.691 -4.702 1.00 0.00 H new ATOM 0 HB2 TRP A 32 3.346 0.409 -2.565 1.00 0.00 H new ATOM 0 HB3 TRP A 32 3.248 2.150 -2.392 1.00 0.00 H new ATOM 0 HD1 TRP A 32 0.730 3.209 -2.023 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.415 2.185 -1.002 1.00 0.00 H new ATOM 0 HE3 TRP A 32 2.029 -1.724 -2.342 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -2.381 -0.395 -0.431 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.437 -3.419 -1.535 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -1.742 -2.763 -0.597 1.00 0.00 H new ATOM 428 N GLU A 33 3.169 -0.426 -5.836 1.00 0.00 N ATOM 429 CA GLU A 33 2.892 -1.685 -6.517 1.00 0.00 C ATOM 430 C GLU A 33 2.741 -2.825 -5.513 1.00 0.00 C ATOM 431 O GLU A 33 3.604 -3.033 -4.659 1.00 0.00 O ATOM 432 CB GLU A 33 4.009 -2.010 -7.510 1.00 0.00 C ATOM 433 CG GLU A 33 3.771 -3.287 -8.298 1.00 0.00 C ATOM 434 CD GLU A 33 4.909 -3.609 -9.246 1.00 0.00 C ATOM 435 OE1 GLU A 33 4.970 -2.992 -10.331 1.00 0.00 O ATOM 436 OE2 GLU A 33 5.740 -4.477 -8.904 1.00 0.00 O ATOM 0 H GLU A 33 4.071 -0.011 -6.067 1.00 0.00 H new ATOM 0 HA GLU A 33 1.953 -1.576 -7.060 1.00 0.00 H new ATOM 0 HB2 GLU A 33 4.118 -1.178 -8.206 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.951 -2.098 -6.968 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.635 -4.117 -7.605 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.846 -3.191 -8.866 1.00 0.00 H new ATOM 443 N CYS A 34 1.639 -3.559 -5.621 1.00 0.00 N ATOM 444 CA CYS A 34 1.372 -4.676 -4.724 1.00 0.00 C ATOM 445 C CYS A 34 2.294 -5.853 -5.032 1.00 0.00 C ATOM 446 O CYS A 34 2.913 -5.908 -6.095 1.00 0.00 O ATOM 447 CB CYS A 34 -0.089 -5.114 -4.841 1.00 0.00 C ATOM 448 SG CYS A 34 -0.596 -6.350 -3.602 1.00 0.00 S ATOM 0 H CYS A 34 0.916 -3.400 -6.322 1.00 0.00 H new ATOM 0 HA CYS A 34 1.564 -4.344 -3.704 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.729 -4.237 -4.746 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.256 -5.524 -5.837 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.826 -6.127 -3.244 1.00 0.00 H new ATOM 453 N SER A 35 2.379 -6.792 -4.095 1.00 0.00 N ATOM 454 CA SER A 35 3.227 -7.966 -4.264 1.00 0.00 C ATOM 455 C SER A 35 2.384 -9.214 -4.508 1.00 0.00 C ATOM 456 O SER A 35 2.803 -10.132 -5.213 1.00 0.00 O ATOM 457 CB SER A 35 4.110 -8.166 -3.031 1.00 0.00 C ATOM 458 OG SER A 35 4.889 -7.012 -2.769 1.00 0.00 O ATOM 0 H SER A 35 1.871 -6.763 -3.211 1.00 0.00 H new ATOM 0 HA SER A 35 3.863 -7.802 -5.134 1.00 0.00 H new ATOM 0 HB2 SER A 35 3.486 -8.392 -2.166 1.00 0.00 H new ATOM 0 HB3 SER A 35 4.765 -9.024 -3.184 1.00 0.00 H new ATOM 0 HG SER A 35 5.443 -7.165 -1.975 1.00 0.00 H new ATOM 464 N VAL A 36 1.193 -9.241 -3.920 1.00 0.00 N ATOM 465 CA VAL A 36 0.289 -10.375 -4.073 1.00 0.00 C ATOM 466 C VAL A 36 -0.330 -10.399 -5.465 1.00 0.00 C ATOM 467 O VAL A 36 -0.169 -11.366 -6.212 1.00 0.00 O ATOM 468 CB VAL A 36 -0.837 -10.341 -3.022 1.00 0.00 C ATOM 469 CG1 VAL A 36 -2.005 -11.210 -3.463 1.00 0.00 C ATOM 470 CG2 VAL A 36 -0.313 -10.787 -1.666 1.00 0.00 C ATOM 0 H VAL A 36 0.831 -8.490 -3.333 1.00 0.00 H new ATOM 0 HA VAL A 36 0.884 -11.277 -3.927 1.00 0.00 H new ATOM 0 HB VAL A 36 -1.193 -9.315 -2.929 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -2.791 -11.174 -2.708 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -2.395 -10.841 -4.411 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -1.667 -12.239 -3.586 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -1.122 -10.757 -0.936 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.071 -11.805 -1.741 1.00 0.00 H new ATOM 0 HG23 VAL A 36 0.488 -10.120 -1.348 1.00 0.00 H new ATOM 480 N CYS A 37 -1.040 -9.330 -5.810 1.00 0.00 N ATOM 481 CA CYS A 37 -1.685 -9.228 -7.114 1.00 0.00 C ATOM 482 C CYS A 37 -0.923 -8.269 -8.024 1.00 0.00 C ATOM 483 O CYS A 37 -1.005 -8.363 -9.249 1.00 0.00 O ATOM 484 CB CYS A 37 -3.132 -8.756 -6.955 1.00 0.00 C ATOM 485 SG CYS A 37 -3.295 -7.083 -6.252 1.00 0.00 S ATOM 0 H CYS A 37 -1.183 -8.522 -5.204 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.681 -10.217 -7.572 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.619 -8.778 -7.930 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.665 -9.461 -6.316 1.00 0.00 H new ATOM 0 HG CYS A 37 -2.363 -6.892 -5.366 1.00 0.00 H new ATOM 490 N CYS A 38 -0.182 -7.349 -7.416 1.00 0.00 N ATOM 491 CA CYS A 38 0.595 -6.372 -8.172 1.00 0.00 C ATOM 492 C CYS A 38 -0.321 -5.397 -8.903 1.00 0.00 C ATOM 493 O CYS A 38 -0.138 -5.128 -10.090 1.00 0.00 O ATOM 494 CB CYS A 38 1.509 -7.081 -9.172 1.00 0.00 C ATOM 495 SG CYS A 38 2.888 -6.068 -9.757 1.00 0.00 S ATOM 0 H CYS A 38 -0.103 -7.259 -6.403 1.00 0.00 H new ATOM 0 HA CYS A 38 1.207 -5.808 -7.468 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.906 -7.984 -8.708 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.915 -7.398 -10.029 1.00 0.00 H new ATOM 0 HG CYS A 38 3.605 -6.754 -10.597 1.00 0.00 H new ATOM 501 N VAL A 39 -1.309 -4.870 -8.186 1.00 0.00 N ATOM 502 CA VAL A 39 -2.255 -3.925 -8.767 1.00 0.00 C ATOM 503 C VAL A 39 -2.107 -2.544 -8.140 1.00 0.00 C ATOM 504 O VAL A 39 -1.903 -2.417 -6.933 1.00 0.00 O ATOM 505 CB VAL A 39 -3.708 -4.404 -8.589 1.00 0.00 C ATOM 506 CG1 VAL A 39 -4.683 -3.362 -9.118 1.00 0.00 C ATOM 507 CG2 VAL A 39 -3.917 -5.742 -9.283 1.00 0.00 C ATOM 0 H VAL A 39 -1.475 -5.082 -7.202 1.00 0.00 H new ATOM 0 HA VAL A 39 -2.028 -3.864 -9.831 1.00 0.00 H new ATOM 0 HB VAL A 39 -3.900 -4.539 -7.524 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.704 -3.718 -8.984 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.549 -2.428 -8.572 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.494 -3.192 -10.178 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -4.949 -6.065 -9.147 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -3.707 -5.636 -10.347 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.245 -6.484 -8.853 1.00 0.00 H new ATOM 517 N SER A 40 -2.211 -1.509 -8.968 1.00 0.00 N ATOM 518 CA SER A 40 -2.085 -0.136 -8.496 1.00 0.00 C ATOM 519 C SER A 40 -3.019 0.121 -7.317 1.00 0.00 C ATOM 520 O SER A 40 -4.194 -0.243 -7.352 1.00 0.00 O ATOM 521 CB SER A 40 -2.392 0.846 -9.628 1.00 0.00 C ATOM 522 OG SER A 40 -3.659 0.580 -10.204 1.00 0.00 O ATOM 0 H SER A 40 -2.382 -1.596 -9.970 1.00 0.00 H new ATOM 0 HA SER A 40 -1.058 0.014 -8.163 1.00 0.00 H new ATOM 0 HB2 SER A 40 -2.370 1.866 -9.245 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.619 0.777 -10.394 1.00 0.00 H new ATOM 0 HG SER A 40 -3.832 1.222 -10.924 1.00 0.00 H new ATOM 528 N ASN A 41 -2.487 0.751 -6.275 1.00 0.00 N ATOM 529 CA ASN A 41 -3.273 1.057 -5.085 1.00 0.00 C ATOM 530 C ASN A 41 -3.146 2.532 -4.713 1.00 0.00 C ATOM 531 O ASN A 41 -2.214 3.212 -5.141 1.00 0.00 O ATOM 532 CB ASN A 41 -2.821 0.184 -3.912 1.00 0.00 C ATOM 533 CG ASN A 41 -2.423 -1.212 -4.351 1.00 0.00 C ATOM 534 OD1 ASN A 41 -3.353 -1.923 -4.977 1.00 0.00 O flip ATOM 535 ND2 ASN A 41 -1.292 -1.645 -4.129 1.00 0.00 N flip ATOM 0 H ASN A 41 -1.516 1.059 -6.230 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.319 0.845 -5.307 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -1.977 0.660 -3.413 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.627 0.116 -3.181 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -0.609 -1.063 -3.644 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -1.038 -2.586 -4.430 1.00 0.00 H new ATOM 542 N ASN A 42 -4.090 3.018 -3.914 1.00 0.00 N ATOM 543 CA ASN A 42 -4.084 4.412 -3.485 1.00 0.00 C ATOM 544 C ASN A 42 -3.018 4.649 -2.420 1.00 0.00 C ATOM 545 O ASN A 42 -3.005 3.987 -1.383 1.00 0.00 O ATOM 546 CB ASN A 42 -5.460 4.806 -2.943 1.00 0.00 C ATOM 547 CG ASN A 42 -6.594 4.215 -3.758 1.00 0.00 C ATOM 548 OD1 ASN A 42 -7.109 3.074 -3.314 1.00 0.00 O flip ATOM 549 ND2 ASN A 42 -7.002 4.777 -4.774 1.00 0.00 N flip ATOM 0 H ASN A 42 -4.868 2.468 -3.551 1.00 0.00 H new ATOM 0 HA ASN A 42 -3.851 5.032 -4.351 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -5.548 4.474 -1.909 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -5.548 5.892 -2.938 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -6.577 5.653 -5.078 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -7.766 4.367 -5.312 1.00 0.00 H new ATOM 556 N ALA A 43 -2.127 5.598 -2.684 1.00 0.00 N ATOM 557 CA ALA A 43 -1.058 5.925 -1.747 1.00 0.00 C ATOM 558 C ALA A 43 -1.572 5.935 -0.311 1.00 0.00 C ATOM 559 O ALA A 43 -0.995 5.295 0.568 1.00 0.00 O ATOM 560 CB ALA A 43 -0.441 7.270 -2.099 1.00 0.00 C ATOM 0 H ALA A 43 -2.123 6.154 -3.539 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.291 5.155 -1.825 1.00 0.00 H new ATOM 0 HB1 ALA A 43 0.355 7.501 -1.392 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -0.030 7.229 -3.108 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -1.206 8.045 -2.050 1.00 0.00 H new ATOM 566 N GLU A 44 -2.658 6.667 -0.081 1.00 0.00 N ATOM 567 CA GLU A 44 -3.246 6.761 1.250 1.00 0.00 C ATOM 568 C GLU A 44 -3.594 5.376 1.790 1.00 0.00 C ATOM 569 O GLU A 44 -3.341 5.071 2.955 1.00 0.00 O ATOM 570 CB GLU A 44 -4.500 7.637 1.216 1.00 0.00 C ATOM 571 CG GLU A 44 -4.243 9.048 0.716 1.00 0.00 C ATOM 572 CD GLU A 44 -3.672 9.953 1.791 1.00 0.00 C ATOM 573 OE1 GLU A 44 -4.328 10.113 2.841 1.00 0.00 O ATOM 574 OE2 GLU A 44 -2.570 10.502 1.581 1.00 0.00 O ATOM 0 H GLU A 44 -3.147 7.203 -0.798 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.511 7.216 1.913 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -5.246 7.164 0.577 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -4.925 7.688 2.218 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -3.553 9.011 -0.127 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -5.176 9.474 0.346 1.00 0.00 H new ATOM 581 N ASP A 45 -4.177 4.544 0.934 1.00 0.00 N ATOM 582 CA ASP A 45 -4.560 3.191 1.324 1.00 0.00 C ATOM 583 C ASP A 45 -3.338 2.379 1.741 1.00 0.00 C ATOM 584 O ASP A 45 -2.408 2.192 0.958 1.00 0.00 O ATOM 585 CB ASP A 45 -5.284 2.492 0.173 1.00 0.00 C ATOM 586 CG ASP A 45 -6.611 3.145 -0.159 1.00 0.00 C ATOM 587 OD1 ASP A 45 -6.704 4.386 -0.052 1.00 0.00 O ATOM 588 OD2 ASP A 45 -7.556 2.416 -0.525 1.00 0.00 O ATOM 0 H ASP A 45 -4.395 4.782 -0.034 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.234 3.262 2.177 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -4.647 2.501 -0.711 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -5.452 1.447 0.435 1.00 0.00 H new ATOM 593 N ASN A 46 -3.346 1.901 2.981 1.00 0.00 N ATOM 594 CA ASN A 46 -2.237 1.111 3.503 1.00 0.00 C ATOM 595 C ASN A 46 -2.363 -0.350 3.080 1.00 0.00 C ATOM 596 O ASN A 46 -1.401 -1.114 3.152 1.00 0.00 O ATOM 597 CB ASN A 46 -2.189 1.208 5.030 1.00 0.00 C ATOM 598 CG ASN A 46 -0.797 0.962 5.580 1.00 0.00 C ATOM 599 OD1 ASN A 46 -0.022 1.897 5.780 1.00 0.00 O ATOM 600 ND2 ASN A 46 -0.475 -0.302 5.829 1.00 0.00 N ATOM 0 H ASN A 46 -4.108 2.047 3.643 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.312 1.512 3.090 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -2.530 2.196 5.340 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -2.880 0.483 5.460 1.00 0.00 H new ATOM 0 HD21 ASN A 46 0.447 -0.530 6.201 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -1.150 -1.045 5.648 1.00 0.00 H new ATOM 607 N LYS A 47 -3.557 -0.730 2.636 1.00 0.00 N ATOM 608 CA LYS A 47 -3.810 -2.098 2.198 1.00 0.00 C ATOM 609 C LYS A 47 -4.261 -2.128 0.741 1.00 0.00 C ATOM 610 O LYS A 47 -4.537 -1.086 0.144 1.00 0.00 O ATOM 611 CB LYS A 47 -4.872 -2.751 3.086 1.00 0.00 C ATOM 612 CG LYS A 47 -4.297 -3.466 4.296 1.00 0.00 C ATOM 613 CD LYS A 47 -5.392 -4.070 5.159 1.00 0.00 C ATOM 614 CE LYS A 47 -6.152 -2.999 5.926 1.00 0.00 C ATOM 615 NZ LYS A 47 -6.968 -3.580 7.028 1.00 0.00 N ATOM 0 H LYS A 47 -4.364 -0.110 2.570 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.879 -2.659 2.283 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -5.571 -1.986 3.425 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -5.443 -3.464 2.491 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.617 -4.252 3.966 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.710 -2.765 4.889 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.085 -4.630 4.531 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.954 -4.780 5.861 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.446 -2.278 6.338 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.802 -2.454 5.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -7.471 -2.818 7.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.659 -4.250 6.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -6.345 -4.079 7.695 1.00 0.00 H new ATOM 629 N CYS A 48 -4.337 -3.327 0.175 1.00 0.00 N ATOM 630 CA CYS A 48 -4.756 -3.494 -1.212 1.00 0.00 C ATOM 631 C CYS A 48 -6.275 -3.599 -1.312 1.00 0.00 C ATOM 632 O CYS A 48 -6.971 -3.677 -0.300 1.00 0.00 O ATOM 633 CB CYS A 48 -4.106 -4.740 -1.817 1.00 0.00 C ATOM 634 SG CYS A 48 -3.812 -4.628 -3.611 1.00 0.00 S ATOM 0 H CYS A 48 -4.114 -4.199 0.655 1.00 0.00 H new ATOM 0 HA CYS A 48 -4.432 -2.616 -1.772 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.156 -4.921 -1.315 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.742 -5.602 -1.617 1.00 0.00 H new ATOM 0 HG CYS A 48 -3.733 -3.378 -3.961 1.00 0.00 H new ATOM 639 N VAL A 49 -6.782 -3.600 -2.541 1.00 0.00 N ATOM 640 CA VAL A 49 -8.218 -3.697 -2.774 1.00 0.00 C ATOM 641 C VAL A 49 -8.565 -4.967 -3.543 1.00 0.00 C ATOM 642 O VAL A 49 -9.598 -5.591 -3.298 1.00 0.00 O ATOM 643 CB VAL A 49 -8.744 -2.478 -3.555 1.00 0.00 C ATOM 644 CG1 VAL A 49 -8.464 -1.193 -2.790 1.00 0.00 C ATOM 645 CG2 VAL A 49 -8.124 -2.427 -4.943 1.00 0.00 C ATOM 0 H VAL A 49 -6.220 -3.535 -3.390 1.00 0.00 H new ATOM 0 HA VAL A 49 -8.696 -3.726 -1.795 1.00 0.00 H new ATOM 0 HB VAL A 49 -9.824 -2.578 -3.668 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -8.842 -0.342 -3.357 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -8.959 -1.232 -1.820 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -7.389 -1.083 -2.645 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -8.507 -1.560 -5.481 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -7.040 -2.350 -4.855 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -8.380 -3.335 -5.489 1.00 0.00 H new ATOM 655 N SER A 50 -7.695 -5.345 -4.474 1.00 0.00 N ATOM 656 CA SER A 50 -7.911 -6.540 -5.282 1.00 0.00 C ATOM 657 C SER A 50 -7.700 -7.802 -4.452 1.00 0.00 C ATOM 658 O SER A 50 -8.488 -8.746 -4.524 1.00 0.00 O ATOM 659 CB SER A 50 -6.968 -6.544 -6.487 1.00 0.00 C ATOM 660 OG SER A 50 -7.115 -7.731 -7.246 1.00 0.00 O ATOM 0 H SER A 50 -6.834 -4.841 -4.688 1.00 0.00 H new ATOM 0 HA SER A 50 -8.942 -6.528 -5.637 1.00 0.00 H new ATOM 0 HB2 SER A 50 -7.174 -5.678 -7.117 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.937 -6.452 -6.146 1.00 0.00 H new ATOM 0 HG SER A 50 -6.503 -7.708 -8.011 1.00 0.00 H new ATOM 666 N CYS A 51 -6.630 -7.813 -3.664 1.00 0.00 N ATOM 667 CA CYS A 51 -6.313 -8.958 -2.820 1.00 0.00 C ATOM 668 C CYS A 51 -6.468 -8.605 -1.343 1.00 0.00 C ATOM 669 O CYS A 51 -6.604 -9.487 -0.495 1.00 0.00 O ATOM 670 CB CYS A 51 -4.887 -9.440 -3.093 1.00 0.00 C ATOM 671 SG CYS A 51 -3.594 -8.256 -2.595 1.00 0.00 S ATOM 0 H CYS A 51 -5.967 -7.041 -3.593 1.00 0.00 H new ATOM 0 HA CYS A 51 -7.013 -9.759 -3.060 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -4.726 -10.381 -2.566 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.783 -9.649 -4.158 1.00 0.00 H new ATOM 0 HG CYS A 51 -3.861 -7.086 -3.095 1.00 0.00 H new ATOM 676 N MET A 52 -6.448 -7.310 -1.045 1.00 0.00 N ATOM 677 CA MET A 52 -6.588 -6.841 0.329 1.00 0.00 C ATOM 678 C MET A 52 -5.409 -7.297 1.182 1.00 0.00 C ATOM 679 O MET A 52 -5.590 -7.788 2.296 1.00 0.00 O ATOM 680 CB MET A 52 -7.897 -7.351 0.933 1.00 0.00 C ATOM 681 CG MET A 52 -9.129 -6.959 0.133 1.00 0.00 C ATOM 682 SD MET A 52 -10.664 -7.259 1.030 1.00 0.00 S ATOM 683 CE MET A 52 -11.662 -5.884 0.464 1.00 0.00 C ATOM 0 H MET A 52 -6.336 -6.567 -1.735 1.00 0.00 H new ATOM 0 HA MET A 52 -6.603 -5.751 0.315 1.00 0.00 H new ATOM 0 HB2 MET A 52 -7.854 -8.438 1.009 1.00 0.00 H new ATOM 0 HB3 MET A 52 -7.994 -6.964 1.947 1.00 0.00 H new ATOM 0 HG2 MET A 52 -9.066 -5.903 -0.129 1.00 0.00 H new ATOM 0 HG3 MET A 52 -9.144 -7.519 -0.802 1.00 0.00 H new ATOM 0 HE1 MET A 52 -12.645 -5.931 0.932 1.00 0.00 H new ATOM 0 HE2 MET A 52 -11.176 -4.946 0.734 1.00 0.00 H new ATOM 0 HE3 MET A 52 -11.773 -5.937 -0.619 1.00 0.00 H new ATOM 693 N SER A 53 -4.201 -7.131 0.652 1.00 0.00 N ATOM 694 CA SER A 53 -2.992 -7.530 1.364 1.00 0.00 C ATOM 695 C SER A 53 -2.369 -6.339 2.085 1.00 0.00 C ATOM 696 O SER A 53 -2.827 -5.206 1.943 1.00 0.00 O ATOM 697 CB SER A 53 -1.980 -8.140 0.392 1.00 0.00 C ATOM 698 OG SER A 53 -1.525 -7.175 -0.541 1.00 0.00 O ATOM 0 H SER A 53 -4.033 -6.723 -0.268 1.00 0.00 H new ATOM 0 HA SER A 53 -3.267 -8.279 2.107 1.00 0.00 H new ATOM 0 HB2 SER A 53 -1.133 -8.541 0.948 1.00 0.00 H new ATOM 0 HB3 SER A 53 -2.438 -8.976 -0.138 1.00 0.00 H new ATOM 0 HG SER A 53 -2.029 -7.265 -1.377 1.00 0.00 H new ATOM 704 N GLU A 54 -1.321 -6.606 2.858 1.00 0.00 N ATOM 705 CA GLU A 54 -0.634 -5.556 3.602 1.00 0.00 C ATOM 706 C GLU A 54 0.413 -4.867 2.731 1.00 0.00 C ATOM 707 O GLU A 54 1.188 -5.524 2.036 1.00 0.00 O ATOM 708 CB GLU A 54 0.029 -6.137 4.853 1.00 0.00 C ATOM 709 CG GLU A 54 -0.962 -6.656 5.881 1.00 0.00 C ATOM 710 CD GLU A 54 -0.380 -7.756 6.748 1.00 0.00 C ATOM 711 OE1 GLU A 54 0.318 -7.431 7.730 1.00 0.00 O ATOM 712 OE2 GLU A 54 -0.624 -8.942 6.444 1.00 0.00 O ATOM 0 H GLU A 54 -0.929 -7.539 2.985 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.375 -4.815 3.903 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.693 -6.950 4.558 1.00 0.00 H new ATOM 0 HB3 GLU A 54 0.650 -5.369 5.315 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.287 -5.832 6.516 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -1.848 -7.032 5.369 1.00 0.00 H new ATOM 719 N LYS A 55 0.429 -3.540 2.774 1.00 0.00 N ATOM 720 CA LYS A 55 1.380 -2.760 1.991 1.00 0.00 C ATOM 721 C LYS A 55 2.797 -2.929 2.530 1.00 0.00 C ATOM 722 O LYS A 55 3.043 -2.842 3.733 1.00 0.00 O ATOM 723 CB LYS A 55 0.991 -1.280 2.004 1.00 0.00 C ATOM 724 CG LYS A 55 2.010 -0.377 1.331 1.00 0.00 C ATOM 725 CD LYS A 55 1.555 1.073 1.330 1.00 0.00 C ATOM 726 CE LYS A 55 2.739 2.028 1.358 1.00 0.00 C ATOM 727 NZ LYS A 55 2.360 3.365 1.892 1.00 0.00 N ATOM 0 H LYS A 55 -0.206 -2.981 3.343 1.00 0.00 H new ATOM 0 HA LYS A 55 1.354 -3.127 0.965 1.00 0.00 H new ATOM 0 HB2 LYS A 55 0.028 -1.162 1.506 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.858 -0.957 3.037 1.00 0.00 H new ATOM 0 HG2 LYS A 55 2.967 -0.459 1.847 1.00 0.00 H new ATOM 0 HG3 LYS A 55 2.171 -0.710 0.306 1.00 0.00 H new ATOM 0 HD2 LYS A 55 0.952 1.266 0.443 1.00 0.00 H new ATOM 0 HD3 LYS A 55 0.918 1.256 2.195 1.00 0.00 H new ATOM 0 HE2 LYS A 55 3.534 1.604 1.972 1.00 0.00 H new ATOM 0 HE3 LYS A 55 3.140 2.140 0.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 3.194 3.987 1.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.620 3.781 1.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 2.001 3.262 2.863 1.00 0.00 H new