USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 339 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 44 CYS SG : rot -130:sc= 0.61 USER MOD Set 1.2: A 47 HIS : no HD1:sc= -12.8! C(o=-13!,f=-14!) USER MOD Set 1.3: A 64 CYS SG : rot 173:sc= -0.424 USER MOD Set 1.4: A 67 CYS SG : rot 58:sc= -0.463 USER MOD Set 2.1: A 31 CYS SG : rot -136:sc= -0.525 USER MOD Set 2.2: A 34 CYS SG : rot 86:sc= 1.49 USER MOD Set 2.3: A 50 CYS SG : rot -113:sc= -0.0528 USER MOD Set 2.4: A 53 CYS SG : rot -76:sc= -1.9 USER MOD Single : A 29 GLN : amide:sc= -1.29 X(o=-1.3,f=-1.5) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -0.806 K(o=-0.81,f=-7.6!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= -0.0148 K(o=-0.015,f=-1.6!) USER MOD Single : A 46 ASN : amide:sc= -0.0425 X(o=-0.043,f=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 ASN :FLIP amide:sc= -0.111 F(o=-0.67,f=-0.11) USER MOD Single : A 55 THR OG1 : rot 74:sc= -0.218 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 61 SER OG : rot 180:sc= -0.196 USER MOD Single : A 62 ASN : amide:sc= -0.0635 K(o=-0.063,f=-2!) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 412 N GLN A 29 4.345 -11.833 -2.766 1.00 0.00 N ATOM 413 CA GLN A 29 4.731 -10.493 -2.244 1.00 0.00 C ATOM 414 C GLN A 29 6.219 -10.229 -2.490 1.00 0.00 C ATOM 415 O GLN A 29 7.067 -10.522 -1.670 1.00 0.00 O ATOM 416 CB GLN A 29 4.393 -10.518 -0.746 1.00 0.00 C ATOM 417 CG GLN A 29 5.183 -11.616 -0.028 1.00 0.00 C ATOM 418 CD GLN A 29 4.465 -11.990 1.270 1.00 0.00 C ATOM 419 OE1 GLN A 29 3.529 -12.765 1.258 1.00 0.00 O ATOM 420 NE2 GLN A 29 4.867 -11.469 2.396 1.00 0.00 N ATOM 0 HA GLN A 29 4.197 -9.687 -2.747 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.621 -9.549 -0.301 1.00 0.00 H new ATOM 0 HB3 GLN A 29 3.324 -10.686 -0.613 1.00 0.00 H new ATOM 0 HG2 GLN A 29 5.277 -12.492 -0.670 1.00 0.00 H new ATOM 0 HG3 GLN A 29 6.194 -11.270 0.189 1.00 0.00 H new ATOM 0 HE21 GLN A 29 5.653 -10.819 2.405 1.00 0.00 H new ATOM 0 HE22 GLN A 29 4.396 -11.712 3.267 1.00 0.00 H new ATOM 429 N PHE A 30 6.528 -9.655 -3.618 1.00 0.00 N ATOM 430 CA PHE A 30 7.945 -9.326 -3.946 1.00 0.00 C ATOM 431 C PHE A 30 8.033 -7.862 -4.372 1.00 0.00 C ATOM 432 O PHE A 30 7.206 -7.387 -5.129 1.00 0.00 O ATOM 433 CB PHE A 30 8.314 -10.251 -5.107 1.00 0.00 C ATOM 434 CG PHE A 30 8.538 -11.647 -4.581 1.00 0.00 C ATOM 435 CD1 PHE A 30 7.453 -12.512 -4.399 1.00 0.00 C ATOM 436 CD2 PHE A 30 9.835 -12.075 -4.275 1.00 0.00 C ATOM 437 CE1 PHE A 30 7.666 -13.806 -3.911 1.00 0.00 C ATOM 438 CE2 PHE A 30 10.048 -13.369 -3.788 1.00 0.00 C ATOM 439 CZ PHE A 30 8.963 -14.235 -3.604 1.00 0.00 C ATOM 0 H PHE A 30 5.852 -9.396 -4.336 1.00 0.00 H new ATOM 0 HA PHE A 30 8.619 -9.464 -3.100 1.00 0.00 H new ATOM 0 HB2 PHE A 30 7.518 -10.254 -5.852 1.00 0.00 H new ATOM 0 HB3 PHE A 30 9.214 -9.889 -5.604 1.00 0.00 H new ATOM 0 HD1 PHE A 30 6.452 -12.181 -4.635 1.00 0.00 H new ATOM 0 HD2 PHE A 30 10.671 -11.406 -4.415 1.00 0.00 H new ATOM 0 HE1 PHE A 30 6.829 -14.474 -3.771 1.00 0.00 H new ATOM 0 HE2 PHE A 30 11.049 -13.700 -3.554 1.00 0.00 H new ATOM 0 HZ PHE A 30 9.127 -15.233 -3.226 1.00 0.00 H new ATOM 449 N CYS A 31 9.020 -7.137 -3.900 1.00 0.00 N ATOM 450 CA CYS A 31 9.133 -5.701 -4.298 1.00 0.00 C ATOM 451 C CYS A 31 9.688 -5.617 -5.718 1.00 0.00 C ATOM 452 O CYS A 31 10.772 -6.085 -5.997 1.00 0.00 O ATOM 453 CB CYS A 31 10.099 -5.061 -3.295 1.00 0.00 C ATOM 454 SG CYS A 31 9.967 -3.254 -3.390 1.00 0.00 S ATOM 0 H CYS A 31 9.743 -7.474 -3.264 1.00 0.00 H new ATOM 0 HA CYS A 31 8.171 -5.189 -4.288 1.00 0.00 H new ATOM 0 HB2 CYS A 31 9.868 -5.400 -2.285 1.00 0.00 H new ATOM 0 HB3 CYS A 31 11.121 -5.373 -3.510 1.00 0.00 H new ATOM 0 HG CYS A 31 11.157 -2.731 -3.382 1.00 0.00 H new ATOM 459 N LYS A 32 8.948 -5.033 -6.617 1.00 0.00 N ATOM 460 CA LYS A 32 9.433 -4.920 -8.021 1.00 0.00 C ATOM 461 C LYS A 32 10.015 -3.527 -8.284 1.00 0.00 C ATOM 462 O LYS A 32 10.605 -3.290 -9.322 1.00 0.00 O ATOM 463 CB LYS A 32 8.196 -5.156 -8.888 1.00 0.00 C ATOM 464 CG LYS A 32 7.692 -6.587 -8.683 1.00 0.00 C ATOM 465 CD LYS A 32 6.477 -6.832 -9.581 1.00 0.00 C ATOM 466 CE LYS A 32 5.292 -6.007 -9.074 1.00 0.00 C ATOM 467 NZ LYS A 32 4.128 -6.473 -9.878 1.00 0.00 N ATOM 0 H LYS A 32 8.028 -4.629 -6.441 1.00 0.00 H new ATOM 0 HA LYS A 32 10.228 -5.635 -8.236 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.414 -4.443 -8.626 1.00 0.00 H new ATOM 0 HB3 LYS A 32 8.438 -4.992 -9.938 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.482 -7.300 -8.919 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.423 -6.743 -7.638 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.711 -6.558 -10.610 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.221 -7.892 -9.584 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.126 -6.168 -8.009 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.466 -4.940 -9.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.275 -5.953 -9.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.312 -6.301 -10.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.983 -7.491 -9.721 1.00 0.00 H new ATOM 481 N SER A 33 9.843 -2.595 -7.369 1.00 0.00 N ATOM 482 CA SER A 33 10.381 -1.222 -7.608 1.00 0.00 C ATOM 483 C SER A 33 11.903 -1.172 -7.409 1.00 0.00 C ATOM 484 O SER A 33 12.644 -0.959 -8.351 1.00 0.00 O ATOM 485 CB SER A 33 9.683 -0.345 -6.567 1.00 0.00 C ATOM 486 OG SER A 33 8.315 -0.191 -6.924 1.00 0.00 O ATOM 0 H SER A 33 9.360 -2.728 -6.481 1.00 0.00 H new ATOM 0 HA SER A 33 10.197 -0.892 -8.630 1.00 0.00 H new ATOM 0 HB2 SER A 33 9.764 -0.799 -5.579 1.00 0.00 H new ATOM 0 HB3 SER A 33 10.168 0.629 -6.511 1.00 0.00 H new ATOM 0 HG SER A 33 7.864 0.369 -6.258 1.00 0.00 H new ATOM 492 N CYS A 34 12.380 -1.365 -6.198 1.00 0.00 N ATOM 493 CA CYS A 34 13.859 -1.328 -5.965 1.00 0.00 C ATOM 494 C CYS A 34 14.542 -2.670 -6.309 1.00 0.00 C ATOM 495 O CYS A 34 15.574 -2.691 -6.947 1.00 0.00 O ATOM 496 CB CYS A 34 14.055 -0.898 -4.495 1.00 0.00 C ATOM 497 SG CYS A 34 13.586 -2.213 -3.343 1.00 0.00 S ATOM 0 H CYS A 34 11.813 -1.545 -5.369 1.00 0.00 H new ATOM 0 HA CYS A 34 14.344 -0.614 -6.631 1.00 0.00 H new ATOM 0 HB2 CYS A 34 15.098 -0.626 -4.332 1.00 0.00 H new ATOM 0 HB3 CYS A 34 13.458 -0.008 -4.294 1.00 0.00 H new ATOM 0 HG CYS A 34 14.595 -3.013 -3.164 1.00 0.00 H new ATOM 502 N TRP A 35 13.981 -3.789 -5.885 1.00 0.00 N ATOM 503 CA TRP A 35 14.599 -5.137 -6.176 1.00 0.00 C ATOM 504 C TRP A 35 13.810 -6.233 -5.454 1.00 0.00 C ATOM 505 O TRP A 35 12.847 -5.956 -4.771 1.00 0.00 O ATOM 506 CB TRP A 35 16.041 -5.113 -5.629 1.00 0.00 C ATOM 507 CG TRP A 35 16.062 -4.601 -4.220 1.00 0.00 C ATOM 508 CD1 TRP A 35 15.570 -5.253 -3.137 1.00 0.00 C ATOM 509 CD2 TRP A 35 16.602 -3.340 -3.728 1.00 0.00 C ATOM 510 NE1 TRP A 35 15.772 -4.467 -2.017 1.00 0.00 N ATOM 511 CE2 TRP A 35 16.405 -3.280 -2.329 1.00 0.00 C ATOM 512 CE3 TRP A 35 17.236 -2.254 -4.356 1.00 0.00 C ATOM 513 CZ2 TRP A 35 16.823 -2.181 -1.578 1.00 0.00 C ATOM 514 CZ3 TRP A 35 17.658 -1.146 -3.605 1.00 0.00 C ATOM 515 CH2 TRP A 35 17.452 -1.110 -2.219 1.00 0.00 C ATOM 0 H TRP A 35 13.116 -3.827 -5.346 1.00 0.00 H new ATOM 0 HA TRP A 35 14.588 -5.339 -7.247 1.00 0.00 H new ATOM 0 HB2 TRP A 35 16.466 -6.116 -5.664 1.00 0.00 H new ATOM 0 HB3 TRP A 35 16.665 -4.481 -6.261 1.00 0.00 H new ATOM 0 HD1 TRP A 35 15.099 -6.225 -3.148 1.00 0.00 H new ATOM 0 HE1 TRP A 35 15.488 -4.732 -1.074 1.00 0.00 H new ATOM 0 HE3 TRP A 35 17.399 -2.272 -5.423 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 16.662 -2.158 -0.510 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 18.144 -0.317 -4.098 1.00 0.00 H new ATOM 0 HH2 TRP A 35 17.779 -0.255 -1.646 1.00 0.00 H new ATOM 526 N PHE A 36 14.223 -7.472 -5.581 1.00 0.00 N ATOM 527 CA PHE A 36 13.492 -8.584 -4.889 1.00 0.00 C ATOM 528 C PHE A 36 13.569 -8.380 -3.354 1.00 0.00 C ATOM 529 O PHE A 36 12.907 -7.510 -2.820 1.00 0.00 O ATOM 530 CB PHE A 36 14.213 -9.870 -5.328 1.00 0.00 C ATOM 531 CG PHE A 36 14.063 -10.086 -6.816 1.00 0.00 C ATOM 532 CD1 PHE A 36 12.866 -10.590 -7.338 1.00 0.00 C ATOM 533 CD2 PHE A 36 15.135 -9.802 -7.673 1.00 0.00 C ATOM 534 CE1 PHE A 36 12.740 -10.808 -8.716 1.00 0.00 C ATOM 535 CE2 PHE A 36 15.008 -10.017 -9.050 1.00 0.00 C ATOM 536 CZ PHE A 36 13.812 -10.522 -9.571 1.00 0.00 C ATOM 0 H PHE A 36 15.031 -7.762 -6.131 1.00 0.00 H new ATOM 0 HA PHE A 36 12.433 -8.623 -5.145 1.00 0.00 H new ATOM 0 HB2 PHE A 36 15.270 -9.806 -5.070 1.00 0.00 H new ATOM 0 HB3 PHE A 36 13.804 -10.724 -4.789 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.040 -10.811 -6.678 1.00 0.00 H new ATOM 0 HD2 PHE A 36 16.060 -9.417 -7.270 1.00 0.00 H new ATOM 0 HE1 PHE A 36 11.816 -11.197 -9.119 1.00 0.00 H new ATOM 0 HE2 PHE A 36 15.833 -9.793 -9.710 1.00 0.00 H new ATOM 0 HZ PHE A 36 13.715 -10.691 -10.633 1.00 0.00 H new ATOM 546 N GLU A 37 14.361 -9.157 -2.637 1.00 0.00 N ATOM 547 CA GLU A 37 14.470 -8.995 -1.157 1.00 0.00 C ATOM 548 C GLU A 37 13.090 -9.001 -0.496 1.00 0.00 C ATOM 549 O GLU A 37 12.593 -7.978 -0.063 1.00 0.00 O ATOM 550 CB GLU A 37 15.169 -7.654 -0.939 1.00 0.00 C ATOM 551 CG GLU A 37 15.440 -7.467 0.556 1.00 0.00 C ATOM 552 CD GLU A 37 16.196 -6.157 0.784 1.00 0.00 C ATOM 553 OE1 GLU A 37 17.223 -5.972 0.151 1.00 0.00 O ATOM 554 OE2 GLU A 37 15.735 -5.362 1.585 1.00 0.00 O ATOM 0 H GLU A 37 14.939 -9.902 -3.027 1.00 0.00 H new ATOM 0 HA GLU A 37 15.027 -9.818 -0.709 1.00 0.00 H new ATOM 0 HB2 GLU A 37 16.105 -7.623 -1.497 1.00 0.00 H new ATOM 0 HB3 GLU A 37 14.547 -6.841 -1.313 1.00 0.00 H new ATOM 0 HG2 GLU A 37 14.500 -7.456 1.107 1.00 0.00 H new ATOM 0 HG3 GLU A 37 16.023 -8.305 0.937 1.00 0.00 H new ATOM 561 N ASN A 38 12.485 -10.154 -0.398 1.00 0.00 N ATOM 562 CA ASN A 38 11.148 -10.247 0.260 1.00 0.00 C ATOM 563 C ASN A 38 11.316 -10.446 1.778 1.00 0.00 C ATOM 564 O ASN A 38 10.356 -10.675 2.489 1.00 0.00 O ATOM 565 CB ASN A 38 10.470 -11.468 -0.378 1.00 0.00 C ATOM 566 CG ASN A 38 11.306 -12.734 -0.136 1.00 0.00 C ATOM 567 OD1 ASN A 38 12.259 -12.720 0.619 1.00 0.00 O ATOM 568 ND2 ASN A 38 10.985 -13.835 -0.755 1.00 0.00 N ATOM 0 H ASN A 38 12.859 -11.037 -0.745 1.00 0.00 H new ATOM 0 HA ASN A 38 10.557 -9.341 0.124 1.00 0.00 H new ATOM 0 HB2 ASN A 38 9.472 -11.598 0.041 1.00 0.00 H new ATOM 0 HB3 ASN A 38 10.347 -11.305 -1.449 1.00 0.00 H new ATOM 0 HD21 ASN A 38 11.533 -14.682 -0.606 1.00 0.00 H new ATOM 0 HD22 ASN A 38 10.186 -13.849 -1.389 1.00 0.00 H new ATOM 575 N LYS A 39 12.532 -10.363 2.273 1.00 0.00 N ATOM 576 CA LYS A 39 12.767 -10.549 3.737 1.00 0.00 C ATOM 577 C LYS A 39 12.144 -9.399 4.534 1.00 0.00 C ATOM 578 O LYS A 39 11.690 -9.582 5.649 1.00 0.00 O ATOM 579 CB LYS A 39 14.296 -10.571 3.903 1.00 0.00 C ATOM 580 CG LYS A 39 14.902 -9.227 3.471 1.00 0.00 C ATOM 581 CD LYS A 39 16.409 -9.244 3.722 1.00 0.00 C ATOM 582 CE LYS A 39 17.071 -10.250 2.780 1.00 0.00 C ATOM 583 NZ LYS A 39 18.527 -10.158 3.082 1.00 0.00 N ATOM 0 H LYS A 39 13.370 -10.174 1.722 1.00 0.00 H new ATOM 0 HA LYS A 39 12.309 -11.465 4.111 1.00 0.00 H new ATOM 0 HB2 LYS A 39 14.552 -10.775 4.943 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.721 -11.377 3.306 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.700 -9.048 2.415 1.00 0.00 H new ATOM 0 HG3 LYS A 39 14.439 -8.412 4.027 1.00 0.00 H new ATOM 0 HD2 LYS A 39 16.826 -8.250 3.561 1.00 0.00 H new ATOM 0 HD3 LYS A 39 16.613 -9.512 4.759 1.00 0.00 H new ATOM 0 HE2 LYS A 39 16.695 -11.259 2.952 1.00 0.00 H new ATOM 0 HE3 LYS A 39 16.868 -10.007 1.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 19.050 -10.820 2.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 18.858 -9.189 2.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 18.691 -10.401 4.080 1.00 0.00 H new ATOM 597 N GLY A 40 12.132 -8.215 3.976 1.00 0.00 N ATOM 598 CA GLY A 40 11.549 -7.048 4.707 1.00 0.00 C ATOM 599 C GLY A 40 10.580 -6.296 3.796 1.00 0.00 C ATOM 600 O GLY A 40 10.658 -5.090 3.656 1.00 0.00 O ATOM 0 H GLY A 40 12.500 -8.006 3.048 1.00 0.00 H new ATOM 0 HA2 GLY A 40 11.029 -7.391 5.602 1.00 0.00 H new ATOM 0 HA3 GLY A 40 12.345 -6.380 5.037 1.00 0.00 H new ATOM 604 N LEU A 41 9.673 -7.001 3.173 1.00 0.00 N ATOM 605 CA LEU A 41 8.697 -6.335 2.260 1.00 0.00 C ATOM 606 C LEU A 41 7.427 -5.919 3.015 1.00 0.00 C ATOM 607 O LEU A 41 6.977 -6.588 3.924 1.00 0.00 O ATOM 608 CB LEU A 41 8.372 -7.387 1.194 1.00 0.00 C ATOM 609 CG LEU A 41 7.290 -6.859 0.239 1.00 0.00 C ATOM 610 CD1 LEU A 41 7.850 -5.726 -0.618 1.00 0.00 C ATOM 611 CD2 LEU A 41 6.823 -7.992 -0.665 1.00 0.00 C ATOM 0 H LEU A 41 9.565 -8.012 3.257 1.00 0.00 H new ATOM 0 HA LEU A 41 9.106 -5.422 1.828 1.00 0.00 H new ATOM 0 HB2 LEU A 41 9.272 -7.636 0.633 1.00 0.00 H new ATOM 0 HB3 LEU A 41 8.029 -8.305 1.671 1.00 0.00 H new ATOM 0 HG LEU A 41 6.452 -6.480 0.824 1.00 0.00 H new ATOM 0 HD11 LEU A 41 7.074 -5.361 -1.290 1.00 0.00 H new ATOM 0 HD12 LEU A 41 8.184 -4.913 0.027 1.00 0.00 H new ATOM 0 HD13 LEU A 41 8.693 -6.095 -1.203 1.00 0.00 H new ATOM 0 HD21 LEU A 41 6.055 -7.622 -1.345 1.00 0.00 H new ATOM 0 HD22 LEU A 41 7.667 -8.369 -1.242 1.00 0.00 H new ATOM 0 HD23 LEU A 41 6.412 -8.797 -0.056 1.00 0.00 H new ATOM 623 N VAL A 42 6.830 -4.832 2.598 1.00 0.00 N ATOM 624 CA VAL A 42 5.564 -4.363 3.226 1.00 0.00 C ATOM 625 C VAL A 42 4.457 -4.491 2.179 1.00 0.00 C ATOM 626 O VAL A 42 4.505 -3.860 1.140 1.00 0.00 O ATOM 627 CB VAL A 42 5.814 -2.896 3.594 1.00 0.00 C ATOM 628 CG1 VAL A 42 4.560 -2.306 4.239 1.00 0.00 C ATOM 629 CG2 VAL A 42 6.980 -2.808 4.581 1.00 0.00 C ATOM 0 H VAL A 42 7.173 -4.244 1.839 1.00 0.00 H new ATOM 0 HA VAL A 42 5.269 -4.931 4.108 1.00 0.00 H new ATOM 0 HB VAL A 42 6.056 -2.335 2.691 1.00 0.00 H new ATOM 0 HG11 VAL A 42 4.741 -1.263 4.499 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.728 -2.366 3.538 1.00 0.00 H new ATOM 0 HG13 VAL A 42 4.316 -2.868 5.141 1.00 0.00 H new ATOM 0 HG21 VAL A 42 7.157 -1.765 4.842 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.737 -3.372 5.482 1.00 0.00 H new ATOM 0 HG23 VAL A 42 7.877 -3.225 4.123 1.00 0.00 H new ATOM 639 N GLU A 43 3.492 -5.337 2.420 1.00 0.00 N ATOM 640 CA GLU A 43 2.410 -5.550 1.408 1.00 0.00 C ATOM 641 C GLU A 43 1.351 -4.445 1.421 1.00 0.00 C ATOM 642 O GLU A 43 0.550 -4.340 2.331 1.00 0.00 O ATOM 643 CB GLU A 43 1.762 -6.882 1.791 1.00 0.00 C ATOM 644 CG GLU A 43 2.738 -8.031 1.534 1.00 0.00 C ATOM 645 CD GLU A 43 2.108 -9.344 2.003 1.00 0.00 C ATOM 646 OE1 GLU A 43 1.478 -9.335 3.048 1.00 0.00 O ATOM 647 OE2 GLU A 43 2.265 -10.335 1.310 1.00 0.00 O ATOM 0 H GLU A 43 3.404 -5.891 3.272 1.00 0.00 H new ATOM 0 HA GLU A 43 2.832 -5.543 0.403 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.474 -6.867 2.842 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.850 -7.032 1.213 1.00 0.00 H new ATOM 0 HG2 GLU A 43 2.979 -8.089 0.472 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.674 -7.854 2.064 1.00 0.00 H new ATOM 654 N CYS A 44 1.298 -3.676 0.366 1.00 0.00 N ATOM 655 CA CYS A 44 0.242 -2.630 0.232 1.00 0.00 C ATOM 656 C CYS A 44 -1.039 -3.378 -0.148 1.00 0.00 C ATOM 657 O CYS A 44 -0.985 -4.571 -0.397 1.00 0.00 O ATOM 658 CB CYS A 44 0.711 -1.728 -0.913 1.00 0.00 C ATOM 659 SG CYS A 44 0.270 -0.002 -0.603 1.00 0.00 S ATOM 0 H CYS A 44 1.949 -3.729 -0.418 1.00 0.00 H new ATOM 0 HA CYS A 44 0.066 -2.036 1.129 1.00 0.00 H new ATOM 0 HB2 CYS A 44 1.791 -1.815 -1.030 1.00 0.00 H new ATOM 0 HB3 CYS A 44 0.261 -2.059 -1.849 1.00 0.00 H new ATOM 0 HG CYS A 44 -0.318 0.491 -1.653 1.00 0.00 H new ATOM 664 N ASN A 45 -2.186 -2.738 -0.190 1.00 0.00 N ATOM 665 CA ASN A 45 -3.431 -3.503 -0.552 1.00 0.00 C ATOM 666 C ASN A 45 -3.232 -4.254 -1.884 1.00 0.00 C ATOM 667 O ASN A 45 -3.102 -5.464 -1.904 1.00 0.00 O ATOM 668 CB ASN A 45 -4.524 -2.440 -0.698 1.00 0.00 C ATOM 669 CG ASN A 45 -4.950 -1.940 0.686 1.00 0.00 C ATOM 670 OD1 ASN A 45 -4.692 -2.581 1.686 1.00 0.00 O ATOM 671 ND2 ASN A 45 -5.600 -0.811 0.785 1.00 0.00 N ATOM 0 H ASN A 45 -2.316 -1.745 0.005 1.00 0.00 H new ATOM 0 HA ASN A 45 -3.685 -4.251 0.199 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -4.157 -1.608 -1.298 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -5.382 -2.858 -1.224 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -5.890 -0.468 1.701 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -5.817 -0.272 -0.053 1.00 0.00 H new ATOM 678 N ASN A 46 -3.165 -3.543 -2.979 1.00 0.00 N ATOM 679 CA ASN A 46 -2.926 -4.204 -4.301 1.00 0.00 C ATOM 680 C ASN A 46 -1.504 -3.902 -4.810 1.00 0.00 C ATOM 681 O ASN A 46 -1.268 -3.854 -6.002 1.00 0.00 O ATOM 682 CB ASN A 46 -3.986 -3.620 -5.233 1.00 0.00 C ATOM 683 CG ASN A 46 -5.373 -4.043 -4.741 1.00 0.00 C ATOM 684 OD1 ASN A 46 -6.233 -3.212 -4.521 1.00 0.00 O ATOM 685 ND2 ASN A 46 -5.627 -5.310 -4.556 1.00 0.00 N ATOM 0 H ASN A 46 -3.266 -2.529 -3.017 1.00 0.00 H new ATOM 0 HA ASN A 46 -3.000 -5.290 -4.240 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -3.910 -2.533 -5.255 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -3.825 -3.971 -6.252 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -6.547 -5.603 -4.227 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -4.906 -6.007 -4.741 1.00 0.00 H new ATOM 692 N HIS A 47 -0.570 -3.649 -3.922 1.00 0.00 N ATOM 693 CA HIS A 47 0.822 -3.292 -4.364 1.00 0.00 C ATOM 694 C HIS A 47 1.864 -3.791 -3.334 1.00 0.00 C ATOM 695 O HIS A 47 1.568 -3.927 -2.169 1.00 0.00 O ATOM 696 CB HIS A 47 0.743 -1.745 -4.469 1.00 0.00 C ATOM 697 CG HIS A 47 2.061 -1.054 -4.191 1.00 0.00 C ATOM 698 ND1 HIS A 47 2.138 0.113 -3.431 1.00 0.00 N ATOM 699 CD2 HIS A 47 3.353 -1.348 -4.553 1.00 0.00 C ATOM 700 CE1 HIS A 47 3.433 0.467 -3.362 1.00 0.00 C ATOM 701 NE2 HIS A 47 4.209 -0.388 -4.027 1.00 0.00 N ATOM 0 H HIS A 47 -0.709 -3.674 -2.912 1.00 0.00 H new ATOM 0 HA HIS A 47 1.141 -3.750 -5.300 1.00 0.00 H new ATOM 0 HB2 HIS A 47 0.403 -1.473 -5.468 1.00 0.00 H new ATOM 0 HB3 HIS A 47 -0.006 -1.379 -3.767 1.00 0.00 H new ATOM 0 HD2 HIS A 47 3.656 -2.193 -5.153 1.00 0.00 H new ATOM 0 HE1 HIS A 47 3.798 1.335 -2.834 1.00 0.00 H new ATOM 0 HE2 HIS A 47 5.223 -0.346 -4.129 1.00 0.00 H new ATOM 709 N TYR A 48 3.076 -4.082 -3.764 1.00 0.00 N ATOM 710 CA TYR A 48 4.118 -4.573 -2.801 1.00 0.00 C ATOM 711 C TYR A 48 5.339 -3.637 -2.779 1.00 0.00 C ATOM 712 O TYR A 48 5.973 -3.409 -3.791 1.00 0.00 O ATOM 713 CB TYR A 48 4.564 -5.942 -3.319 1.00 0.00 C ATOM 714 CG TYR A 48 3.381 -6.863 -3.474 1.00 0.00 C ATOM 715 CD1 TYR A 48 2.784 -7.444 -2.349 1.00 0.00 C ATOM 716 CD2 TYR A 48 2.891 -7.141 -4.752 1.00 0.00 C ATOM 717 CE1 TYR A 48 1.694 -8.306 -2.508 1.00 0.00 C ATOM 718 CE2 TYR A 48 1.802 -7.999 -4.911 1.00 0.00 C ATOM 719 CZ TYR A 48 1.204 -8.582 -3.790 1.00 0.00 C ATOM 720 OH TYR A 48 0.134 -9.430 -3.949 1.00 0.00 O ATOM 0 H TYR A 48 3.385 -4.001 -4.733 1.00 0.00 H new ATOM 0 HA TYR A 48 3.709 -4.616 -1.791 1.00 0.00 H new ATOM 0 HB2 TYR A 48 5.070 -5.827 -4.278 1.00 0.00 H new ATOM 0 HB3 TYR A 48 5.285 -6.380 -2.629 1.00 0.00 H new ATOM 0 HD1 TYR A 48 3.164 -7.227 -1.361 1.00 0.00 H new ATOM 0 HD2 TYR A 48 3.355 -6.692 -5.618 1.00 0.00 H new ATOM 0 HE1 TYR A 48 1.231 -8.758 -1.643 1.00 0.00 H new ATOM 0 HE2 TYR A 48 1.422 -8.212 -5.899 1.00 0.00 H new ATOM 0 HH TYR A 48 -0.079 -9.512 -4.902 1.00 0.00 H new ATOM 730 N LEU A 49 5.695 -3.141 -1.622 1.00 0.00 N ATOM 731 CA LEU A 49 6.906 -2.268 -1.500 1.00 0.00 C ATOM 732 C LEU A 49 7.611 -2.628 -0.191 1.00 0.00 C ATOM 733 O LEU A 49 6.959 -2.966 0.779 1.00 0.00 O ATOM 734 CB LEU A 49 6.402 -0.823 -1.465 1.00 0.00 C ATOM 735 CG LEU A 49 7.584 0.132 -1.680 1.00 0.00 C ATOM 736 CD1 LEU A 49 8.060 0.046 -3.133 1.00 0.00 C ATOM 737 CD2 LEU A 49 7.150 1.569 -1.379 1.00 0.00 C ATOM 0 H LEU A 49 5.195 -3.304 -0.748 1.00 0.00 H new ATOM 0 HA LEU A 49 7.606 -2.398 -2.325 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.650 -0.669 -2.239 1.00 0.00 H new ATOM 0 HB3 LEU A 49 5.922 -0.616 -0.508 1.00 0.00 H new ATOM 0 HG LEU A 49 8.396 -0.152 -1.011 1.00 0.00 H new ATOM 0 HD11 LEU A 49 8.899 0.725 -3.282 1.00 0.00 H new ATOM 0 HD12 LEU A 49 8.375 -0.974 -3.353 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.245 0.325 -3.800 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.992 2.243 -1.533 1.00 0.00 H new ATOM 0 HD22 LEU A 49 6.334 1.850 -2.045 1.00 0.00 H new ATOM 0 HD23 LEU A 49 6.814 1.638 -0.344 1.00 0.00 H new ATOM 749 N CYS A 50 8.921 -2.577 -0.139 1.00 0.00 N ATOM 750 CA CYS A 50 9.614 -2.937 1.132 1.00 0.00 C ATOM 751 C CYS A 50 9.975 -1.679 1.917 1.00 0.00 C ATOM 752 O CYS A 50 10.047 -0.591 1.379 1.00 0.00 O ATOM 753 CB CYS A 50 10.845 -3.765 0.736 1.00 0.00 C ATOM 754 SG CYS A 50 12.037 -2.763 -0.176 1.00 0.00 S ATOM 0 H CYS A 50 9.530 -2.306 -0.911 1.00 0.00 H new ATOM 0 HA CYS A 50 8.976 -3.522 1.794 1.00 0.00 H new ATOM 0 HB2 CYS A 50 11.316 -4.172 1.631 1.00 0.00 H new ATOM 0 HB3 CYS A 50 10.535 -4.613 0.125 1.00 0.00 H new ATOM 0 HG CYS A 50 12.108 -3.184 -1.404 1.00 0.00 H new ATOM 759 N LEU A 51 10.171 -1.829 3.194 1.00 0.00 N ATOM 760 CA LEU A 51 10.489 -0.661 4.060 1.00 0.00 C ATOM 761 C LEU A 51 11.774 0.026 3.600 1.00 0.00 C ATOM 762 O LEU A 51 11.964 1.206 3.827 1.00 0.00 O ATOM 763 CB LEU A 51 10.657 -1.234 5.470 1.00 0.00 C ATOM 764 CG LEU A 51 10.448 -0.124 6.501 1.00 0.00 C ATOM 765 CD1 LEU A 51 8.949 0.092 6.723 1.00 0.00 C ATOM 766 CD2 LEU A 51 11.106 -0.524 7.823 1.00 0.00 C ATOM 0 H LEU A 51 10.124 -2.723 3.682 1.00 0.00 H new ATOM 0 HA LEU A 51 9.704 0.094 4.020 1.00 0.00 H new ATOM 0 HB2 LEU A 51 9.940 -2.038 5.635 1.00 0.00 H new ATOM 0 HB3 LEU A 51 11.651 -1.666 5.582 1.00 0.00 H new ATOM 0 HG LEU A 51 10.898 0.799 6.136 1.00 0.00 H new ATOM 0 HD11 LEU A 51 8.800 0.883 7.458 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.479 0.378 5.782 1.00 0.00 H new ATOM 0 HD13 LEU A 51 8.498 -0.831 7.088 1.00 0.00 H new ATOM 0 HD21 LEU A 51 10.957 0.267 8.558 1.00 0.00 H new ATOM 0 HD22 LEU A 51 10.657 -1.448 8.188 1.00 0.00 H new ATOM 0 HD23 LEU A 51 12.174 -0.677 7.666 1.00 0.00 H new ATOM 778 N ASN A 52 12.665 -0.701 2.975 1.00 0.00 N ATOM 779 CA ASN A 52 13.946 -0.076 2.526 1.00 0.00 C ATOM 780 C ASN A 52 13.677 1.067 1.534 1.00 0.00 C ATOM 781 O ASN A 52 14.182 2.161 1.702 1.00 0.00 O ATOM 782 CB ASN A 52 14.726 -1.200 1.837 1.00 0.00 C ATOM 783 CG ASN A 52 15.378 -2.099 2.887 1.00 0.00 C ATOM 784 OD1 ASN A 52 14.894 -3.294 3.096 1.00 0.00 O flip ATOM 785 ND2 ASN A 52 16.338 -1.714 3.523 1.00 0.00 N flip ATOM 0 H ASN A 52 12.563 -1.692 2.757 1.00 0.00 H new ATOM 0 HA ASN A 52 14.497 0.354 3.363 1.00 0.00 H new ATOM 0 HB2 ASN A 52 14.056 -1.787 1.208 1.00 0.00 H new ATOM 0 HB3 ASN A 52 15.489 -0.777 1.183 1.00 0.00 H new ATOM 0 HD21 ASN A 52 16.717 -0.781 3.360 1.00 0.00 H new ATOM 0 HD22 ASN A 52 16.766 -2.324 4.220 1.00 0.00 H new ATOM 792 N CYS A 53 12.872 0.837 0.520 1.00 0.00 N ATOM 793 CA CYS A 53 12.568 1.938 -0.451 1.00 0.00 C ATOM 794 C CYS A 53 11.304 2.686 -0.020 1.00 0.00 C ATOM 795 O CYS A 53 11.137 3.859 -0.294 1.00 0.00 O ATOM 796 CB CYS A 53 12.410 1.281 -1.833 1.00 0.00 C ATOM 797 SG CYS A 53 10.979 0.171 -1.875 1.00 0.00 S ATOM 0 H CYS A 53 12.418 -0.055 0.325 1.00 0.00 H new ATOM 0 HA CYS A 53 13.367 2.679 -0.485 1.00 0.00 H new ATOM 0 HB2 CYS A 53 12.296 2.053 -2.594 1.00 0.00 H new ATOM 0 HB3 CYS A 53 13.313 0.722 -2.078 1.00 0.00 H new ATOM 0 HG CYS A 53 11.268 -0.933 -1.253 1.00 0.00 H new ATOM 802 N LEU A 54 10.413 2.002 0.652 1.00 0.00 N ATOM 803 CA LEU A 54 9.145 2.647 1.108 1.00 0.00 C ATOM 804 C LEU A 54 9.459 3.796 2.061 1.00 0.00 C ATOM 805 O LEU A 54 8.865 4.843 1.989 1.00 0.00 O ATOM 806 CB LEU A 54 8.386 1.542 1.843 1.00 0.00 C ATOM 807 CG LEU A 54 7.014 2.043 2.278 1.00 0.00 C ATOM 808 CD1 LEU A 54 6.101 0.841 2.498 1.00 0.00 C ATOM 809 CD2 LEU A 54 7.128 2.832 3.589 1.00 0.00 C ATOM 0 H LEU A 54 10.510 1.019 0.906 1.00 0.00 H new ATOM 0 HA LEU A 54 8.568 3.062 0.281 1.00 0.00 H new ATOM 0 HB2 LEU A 54 8.275 0.674 1.193 1.00 0.00 H new ATOM 0 HB3 LEU A 54 8.955 1.218 2.714 1.00 0.00 H new ATOM 0 HG LEU A 54 6.607 2.695 1.506 1.00 0.00 H new ATOM 0 HD11 LEU A 54 5.115 1.185 2.810 1.00 0.00 H new ATOM 0 HD12 LEU A 54 6.012 0.277 1.569 1.00 0.00 H new ATOM 0 HD13 LEU A 54 6.523 0.200 3.272 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.141 3.184 3.889 1.00 0.00 H new ATOM 0 HD22 LEU A 54 7.535 2.187 4.368 1.00 0.00 H new ATOM 0 HD23 LEU A 54 7.789 3.686 3.443 1.00 0.00 H new ATOM 821 N THR A 55 10.381 3.592 2.957 1.00 0.00 N ATOM 822 CA THR A 55 10.749 4.666 3.934 1.00 0.00 C ATOM 823 C THR A 55 11.332 5.883 3.202 1.00 0.00 C ATOM 824 O THR A 55 11.037 7.013 3.542 1.00 0.00 O ATOM 825 CB THR A 55 11.788 4.015 4.854 1.00 0.00 C ATOM 826 OG1 THR A 55 11.183 2.940 5.559 1.00 0.00 O ATOM 827 CG2 THR A 55 12.340 5.038 5.851 1.00 0.00 C ATOM 0 H THR A 55 10.903 2.722 3.060 1.00 0.00 H new ATOM 0 HA THR A 55 9.890 5.035 4.494 1.00 0.00 H new ATOM 0 HB THR A 55 12.613 3.642 4.247 1.00 0.00 H new ATOM 0 HG1 THR A 55 11.056 2.181 4.952 1.00 0.00 H new ATOM 0 HG21 THR A 55 13.076 4.557 6.496 1.00 0.00 H new ATOM 0 HG22 THR A 55 12.812 5.857 5.308 1.00 0.00 H new ATOM 0 HG23 THR A 55 11.525 5.429 6.460 1.00 0.00 H new ATOM 835 N LEU A 56 12.164 5.666 2.211 1.00 0.00 N ATOM 836 CA LEU A 56 12.770 6.825 1.477 1.00 0.00 C ATOM 837 C LEU A 56 11.670 7.677 0.834 1.00 0.00 C ATOM 838 O LEU A 56 11.707 8.893 0.893 1.00 0.00 O ATOM 839 CB LEU A 56 13.666 6.202 0.401 1.00 0.00 C ATOM 840 CG LEU A 56 14.982 5.735 1.029 1.00 0.00 C ATOM 841 CD1 LEU A 56 15.753 4.879 0.022 1.00 0.00 C ATOM 842 CD2 LEU A 56 15.831 6.952 1.408 1.00 0.00 C ATOM 0 H LEU A 56 12.449 4.744 1.880 1.00 0.00 H new ATOM 0 HA LEU A 56 13.334 7.480 2.141 1.00 0.00 H new ATOM 0 HB2 LEU A 56 13.156 5.360 -0.067 1.00 0.00 H new ATOM 0 HB3 LEU A 56 13.866 6.930 -0.385 1.00 0.00 H new ATOM 0 HG LEU A 56 14.766 5.148 1.921 1.00 0.00 H new ATOM 0 HD11 LEU A 56 16.690 4.547 0.469 1.00 0.00 H new ATOM 0 HD12 LEU A 56 15.153 4.011 -0.252 1.00 0.00 H new ATOM 0 HD13 LEU A 56 15.966 5.469 -0.870 1.00 0.00 H new ATOM 0 HD21 LEU A 56 16.767 6.618 1.855 1.00 0.00 H new ATOM 0 HD22 LEU A 56 16.045 7.539 0.515 1.00 0.00 H new ATOM 0 HD23 LEU A 56 15.286 7.567 2.125 1.00 0.00 H new ATOM 854 N LEU A 57 10.686 7.053 0.240 1.00 0.00 N ATOM 855 CA LEU A 57 9.573 7.827 -0.390 1.00 0.00 C ATOM 856 C LEU A 57 8.313 7.761 0.483 1.00 0.00 C ATOM 857 O LEU A 57 7.236 8.110 0.042 1.00 0.00 O ATOM 858 CB LEU A 57 9.303 7.132 -1.725 1.00 0.00 C ATOM 859 CG LEU A 57 8.451 8.045 -2.612 1.00 0.00 C ATOM 860 CD1 LEU A 57 9.363 8.854 -3.530 1.00 0.00 C ATOM 861 CD2 LEU A 57 7.495 7.200 -3.458 1.00 0.00 C ATOM 0 H LEU A 57 10.604 6.039 0.164 1.00 0.00 H new ATOM 0 HA LEU A 57 9.835 8.878 -0.511 1.00 0.00 H new ATOM 0 HB2 LEU A 57 10.244 6.899 -2.223 1.00 0.00 H new ATOM 0 HB3 LEU A 57 8.788 6.186 -1.557 1.00 0.00 H new ATOM 0 HG LEU A 57 7.872 8.721 -1.983 1.00 0.00 H new ATOM 0 HD11 LEU A 57 8.759 9.504 -4.162 1.00 0.00 H new ATOM 0 HD12 LEU A 57 10.040 9.460 -2.928 1.00 0.00 H new ATOM 0 HD13 LEU A 57 9.943 8.176 -4.156 1.00 0.00 H new ATOM 0 HD21 LEU A 57 6.891 7.854 -4.087 1.00 0.00 H new ATOM 0 HD22 LEU A 57 8.070 6.520 -4.087 1.00 0.00 H new ATOM 0 HD23 LEU A 57 6.842 6.623 -2.803 1.00 0.00 H new ATOM 873 N LEU A 58 8.425 7.280 1.705 1.00 0.00 N ATOM 874 CA LEU A 58 7.220 7.140 2.589 1.00 0.00 C ATOM 875 C LEU A 58 6.232 6.175 1.932 1.00 0.00 C ATOM 876 O LEU A 58 6.229 6.009 0.726 1.00 0.00 O ATOM 877 CB LEU A 58 6.608 8.543 2.729 1.00 0.00 C ATOM 878 CG LEU A 58 6.663 9.004 4.193 1.00 0.00 C ATOM 879 CD1 LEU A 58 5.875 8.038 5.082 1.00 0.00 C ATOM 880 CD2 LEU A 58 8.118 9.068 4.668 1.00 0.00 C ATOM 0 H LEU A 58 9.303 6.978 2.127 1.00 0.00 H new ATOM 0 HA LEU A 58 7.476 6.743 3.571 1.00 0.00 H new ATOM 0 HB2 LEU A 58 7.149 9.248 2.098 1.00 0.00 H new ATOM 0 HB3 LEU A 58 5.575 8.533 2.382 1.00 0.00 H new ATOM 0 HG LEU A 58 6.217 9.996 4.263 1.00 0.00 H new ATOM 0 HD11 LEU A 58 5.922 8.376 6.117 1.00 0.00 H new ATOM 0 HD12 LEU A 58 4.835 8.010 4.756 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.306 7.040 5.006 1.00 0.00 H new ATOM 0 HD21 LEU A 58 8.147 9.396 5.707 1.00 0.00 H new ATOM 0 HD22 LEU A 58 8.571 8.080 4.586 1.00 0.00 H new ATOM 0 HD23 LEU A 58 8.672 9.774 4.049 1.00 0.00 H new ATOM 892 N SER A 59 5.385 5.536 2.701 1.00 0.00 N ATOM 893 CA SER A 59 4.402 4.601 2.074 1.00 0.00 C ATOM 894 C SER A 59 3.447 5.436 1.228 1.00 0.00 C ATOM 895 O SER A 59 3.327 5.258 0.031 1.00 0.00 O ATOM 896 CB SER A 59 3.668 3.932 3.237 1.00 0.00 C ATOM 897 OG SER A 59 2.767 2.958 2.724 1.00 0.00 O ATOM 0 H SER A 59 5.331 5.619 3.716 1.00 0.00 H new ATOM 0 HA SER A 59 4.861 3.848 1.434 1.00 0.00 H new ATOM 0 HB2 SER A 59 4.383 3.463 3.912 1.00 0.00 H new ATOM 0 HB3 SER A 59 3.124 4.678 3.817 1.00 0.00 H new ATOM 0 HG SER A 59 2.296 2.525 3.466 1.00 0.00 H new ATOM 903 N VAL A 60 2.808 6.381 1.854 1.00 0.00 N ATOM 904 CA VAL A 60 1.890 7.299 1.130 1.00 0.00 C ATOM 905 C VAL A 60 1.868 8.655 1.834 1.00 0.00 C ATOM 906 O VAL A 60 0.827 9.103 2.279 1.00 0.00 O ATOM 907 CB VAL A 60 0.512 6.639 1.160 1.00 0.00 C ATOM 908 CG1 VAL A 60 0.569 5.302 0.420 1.00 0.00 C ATOM 909 CG2 VAL A 60 0.068 6.405 2.608 1.00 0.00 C ATOM 0 H VAL A 60 2.885 6.559 2.855 1.00 0.00 H new ATOM 0 HA VAL A 60 2.207 7.471 0.102 1.00 0.00 H new ATOM 0 HB VAL A 60 -0.206 7.297 0.672 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -0.414 4.832 0.442 1.00 0.00 H new ATOM 0 HG12 VAL A 60 0.867 5.471 -0.615 1.00 0.00 H new ATOM 0 HG13 VAL A 60 1.294 4.649 0.905 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -0.915 5.934 2.616 1.00 0.00 H new ATOM 0 HG22 VAL A 60 0.786 5.754 3.108 1.00 0.00 H new ATOM 0 HG23 VAL A 60 0.017 7.360 3.132 1.00 0.00 H new ATOM 919 N SER A 61 3.005 9.316 1.953 1.00 0.00 N ATOM 920 CA SER A 61 3.031 10.658 2.640 1.00 0.00 C ATOM 921 C SER A 61 1.930 11.546 2.060 1.00 0.00 C ATOM 922 O SER A 61 1.234 12.248 2.769 1.00 0.00 O ATOM 923 CB SER A 61 4.409 11.251 2.342 1.00 0.00 C ATOM 924 OG SER A 61 4.519 11.516 0.950 1.00 0.00 O ATOM 0 H SER A 61 3.907 8.988 1.608 1.00 0.00 H new ATOM 0 HA SER A 61 2.861 10.576 3.713 1.00 0.00 H new ATOM 0 HB2 SER A 61 4.552 12.170 2.911 1.00 0.00 H new ATOM 0 HB3 SER A 61 5.190 10.558 2.654 1.00 0.00 H new ATOM 0 HG SER A 61 5.401 11.898 0.758 1.00 0.00 H new ATOM 930 N ASN A 62 1.745 11.459 0.776 1.00 0.00 N ATOM 931 CA ASN A 62 0.663 12.222 0.109 1.00 0.00 C ATOM 932 C ASN A 62 -0.167 11.247 -0.723 1.00 0.00 C ATOM 933 O ASN A 62 -1.379 11.214 -0.643 1.00 0.00 O ATOM 934 CB ASN A 62 1.364 13.247 -0.781 1.00 0.00 C ATOM 935 CG ASN A 62 0.346 14.284 -1.261 1.00 0.00 C ATOM 936 OD1 ASN A 62 -0.658 14.511 -0.614 1.00 0.00 O ATOM 937 ND2 ASN A 62 0.563 14.931 -2.373 1.00 0.00 N ATOM 0 H ASN A 62 2.308 10.881 0.152 1.00 0.00 H new ATOM 0 HA ASN A 62 -0.005 12.721 0.811 1.00 0.00 H new ATOM 0 HB2 ASN A 62 2.166 13.737 -0.228 1.00 0.00 H new ATOM 0 HB3 ASN A 62 1.823 12.750 -1.635 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -0.109 15.626 -2.698 1.00 0.00 H new ATOM 0 HD22 ASN A 62 1.405 14.742 -2.917 1.00 0.00 H new ATOM 944 N ARG A 63 0.493 10.444 -1.523 1.00 0.00 N ATOM 945 CA ARG A 63 -0.229 9.449 -2.380 1.00 0.00 C ATOM 946 C ARG A 63 0.659 8.230 -2.669 1.00 0.00 C ATOM 947 O ARG A 63 1.866 8.344 -2.766 1.00 0.00 O ATOM 948 CB ARG A 63 -0.512 10.177 -3.699 1.00 0.00 C ATOM 949 CG ARG A 63 -1.589 11.247 -3.511 1.00 0.00 C ATOM 950 CD ARG A 63 -1.769 12.003 -4.824 1.00 0.00 C ATOM 951 NE ARG A 63 -2.313 11.000 -5.794 1.00 0.00 N ATOM 952 CZ ARG A 63 -2.521 11.313 -7.059 1.00 0.00 C ATOM 953 NH1 ARG A 63 -2.169 12.481 -7.547 1.00 0.00 N ATOM 954 NH2 ARG A 63 -3.091 10.441 -7.847 1.00 0.00 N ATOM 0 H ARG A 63 1.508 10.435 -1.620 1.00 0.00 H new ATOM 0 HA ARG A 63 -1.134 9.092 -1.887 1.00 0.00 H new ATOM 0 HB2 ARG A 63 0.404 10.638 -4.068 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -0.834 9.459 -4.453 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -2.530 10.786 -3.209 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -1.302 11.935 -2.716 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -2.454 12.842 -4.702 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -0.821 12.413 -5.174 1.00 0.00 H new ATOM 0 HE ARG A 63 -2.527 10.057 -5.471 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -1.723 13.172 -6.944 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -2.342 12.697 -8.529 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -3.370 9.530 -7.483 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -3.257 10.671 -8.827 1.00 0.00 H new ATOM 968 N CYS A 64 0.064 7.075 -2.855 1.00 0.00 N ATOM 969 CA CYS A 64 0.869 5.860 -3.196 1.00 0.00 C ATOM 970 C CYS A 64 1.031 5.822 -4.726 1.00 0.00 C ATOM 971 O CYS A 64 0.049 5.715 -5.435 1.00 0.00 O ATOM 972 CB CYS A 64 0.043 4.668 -2.703 1.00 0.00 C ATOM 973 SG CYS A 64 1.157 3.313 -2.239 1.00 0.00 S ATOM 0 H CYS A 64 -0.942 6.922 -2.785 1.00 0.00 H new ATOM 0 HA CYS A 64 1.860 5.851 -2.743 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -0.566 4.962 -1.848 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.642 4.339 -3.484 1.00 0.00 H new ATOM 0 HG CYS A 64 0.471 2.359 -1.683 1.00 0.00 H new ATOM 978 N PRO A 65 2.250 5.965 -5.208 1.00 0.00 N ATOM 979 CA PRO A 65 2.468 6.001 -6.680 1.00 0.00 C ATOM 980 C PRO A 65 2.173 4.660 -7.362 1.00 0.00 C ATOM 981 O PRO A 65 1.705 4.633 -8.487 1.00 0.00 O ATOM 982 CB PRO A 65 3.950 6.352 -6.809 1.00 0.00 C ATOM 983 CG PRO A 65 4.562 5.902 -5.522 1.00 0.00 C ATOM 984 CD PRO A 65 3.513 6.091 -4.463 1.00 0.00 C ATOM 0 HA PRO A 65 1.799 6.711 -7.167 1.00 0.00 H new ATOM 0 HB2 PRO A 65 4.404 5.846 -7.661 1.00 0.00 H new ATOM 0 HB3 PRO A 65 4.091 7.422 -6.962 1.00 0.00 H new ATOM 0 HG2 PRO A 65 4.869 4.858 -5.582 1.00 0.00 H new ATOM 0 HG3 PRO A 65 5.455 6.484 -5.292 1.00 0.00 H new ATOM 0 HD2 PRO A 65 3.594 5.338 -3.679 1.00 0.00 H new ATOM 0 HD3 PRO A 65 3.600 7.065 -3.981 1.00 0.00 H new ATOM 992 N ILE A 66 2.445 3.553 -6.717 1.00 0.00 N ATOM 993 CA ILE A 66 2.178 2.232 -7.372 1.00 0.00 C ATOM 994 C ILE A 66 0.681 1.937 -7.431 1.00 0.00 C ATOM 995 O ILE A 66 0.168 1.522 -8.454 1.00 0.00 O ATOM 996 CB ILE A 66 2.926 1.184 -6.546 1.00 0.00 C ATOM 997 CG1 ILE A 66 4.417 1.564 -6.440 1.00 0.00 C ATOM 998 CG2 ILE A 66 2.793 -0.181 -7.230 1.00 0.00 C ATOM 999 CD1 ILE A 66 5.047 1.656 -7.836 1.00 0.00 C ATOM 0 H ILE A 66 2.836 3.504 -5.776 1.00 0.00 H new ATOM 0 HA ILE A 66 2.523 2.228 -8.406 1.00 0.00 H new ATOM 0 HB ILE A 66 2.499 1.139 -5.544 1.00 0.00 H new ATOM 0 HG12 ILE A 66 4.520 2.519 -5.924 1.00 0.00 H new ATOM 0 HG13 ILE A 66 4.947 0.821 -5.844 1.00 0.00 H new ATOM 0 HG21 ILE A 66 3.324 -0.933 -6.647 1.00 0.00 H new ATOM 0 HG22 ILE A 66 1.740 -0.452 -7.299 1.00 0.00 H new ATOM 0 HG23 ILE A 66 3.221 -0.130 -8.231 1.00 0.00 H new ATOM 0 HD11 ILE A 66 6.099 1.925 -7.743 1.00 0.00 H new ATOM 0 HD12 ILE A 66 4.962 0.692 -8.338 1.00 0.00 H new ATOM 0 HD13 ILE A 66 4.528 2.416 -8.420 1.00 0.00 H new ATOM 1011 N CYS A 67 -0.028 2.163 -6.354 1.00 0.00 N ATOM 1012 CA CYS A 67 -1.501 1.911 -6.369 1.00 0.00 C ATOM 1013 C CYS A 67 -2.179 2.849 -7.378 1.00 0.00 C ATOM 1014 O CYS A 67 -3.299 2.620 -7.787 1.00 0.00 O ATOM 1015 CB CYS A 67 -1.984 2.187 -4.944 1.00 0.00 C ATOM 1016 SG CYS A 67 -1.345 0.904 -3.833 1.00 0.00 S ATOM 0 H CYS A 67 0.346 2.509 -5.470 1.00 0.00 H new ATOM 0 HA CYS A 67 -1.743 0.892 -6.671 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -1.644 3.169 -4.617 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -3.073 2.200 -4.914 1.00 0.00 H new ATOM 0 HG CYS A 67 -0.047 0.877 -3.902 1.00 0.00 H new ATOM 1021 N LYS A 68 -1.500 3.904 -7.786 1.00 0.00 N ATOM 1022 CA LYS A 68 -2.085 4.865 -8.776 1.00 0.00 C ATOM 1023 C LYS A 68 -3.441 5.379 -8.294 1.00 0.00 C ATOM 1024 O LYS A 68 -4.290 5.744 -9.087 1.00 0.00 O ATOM 1025 CB LYS A 68 -2.244 4.069 -10.077 1.00 0.00 C ATOM 1026 CG LYS A 68 -0.865 3.731 -10.645 1.00 0.00 C ATOM 1027 CD LYS A 68 -1.031 2.907 -11.923 1.00 0.00 C ATOM 1028 CE LYS A 68 0.344 2.577 -12.505 1.00 0.00 C ATOM 1029 NZ LYS A 68 0.062 1.770 -13.724 1.00 0.00 N ATOM 0 H LYS A 68 -0.559 4.138 -7.470 1.00 0.00 H new ATOM 0 HA LYS A 68 -1.448 5.739 -8.911 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -2.805 3.154 -9.889 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -2.815 4.649 -10.802 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -0.313 4.646 -10.858 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -0.284 3.172 -9.911 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -1.575 1.988 -11.706 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -1.621 3.463 -12.652 1.00 0.00 H new ATOM 0 HE2 LYS A 68 0.897 3.484 -12.751 1.00 0.00 H new ATOM 0 HE3 LYS A 68 0.950 2.018 -11.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 0.958 1.505 -14.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -0.459 0.910 -13.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -0.511 2.331 -14.387 1.00 0.00 H new ATOM 1043 N MET A 69 -3.646 5.416 -7.004 1.00 0.00 N ATOM 1044 CA MET A 69 -4.953 5.915 -6.474 1.00 0.00 C ATOM 1045 C MET A 69 -4.734 6.976 -5.378 1.00 0.00 C ATOM 1046 O MET A 69 -3.858 6.825 -4.550 1.00 0.00 O ATOM 1047 CB MET A 69 -5.653 4.689 -5.895 1.00 0.00 C ATOM 1048 CG MET A 69 -7.152 4.973 -5.801 1.00 0.00 C ATOM 1049 SD MET A 69 -8.051 3.423 -5.561 1.00 0.00 S ATOM 1050 CE MET A 69 -8.960 3.926 -4.080 1.00 0.00 C ATOM 0 H MET A 69 -2.971 5.125 -6.297 1.00 0.00 H new ATOM 0 HA MET A 69 -5.544 6.391 -7.256 1.00 0.00 H new ATOM 0 HB2 MET A 69 -5.473 3.819 -6.526 1.00 0.00 H new ATOM 0 HB3 MET A 69 -5.251 4.456 -4.909 1.00 0.00 H new ATOM 0 HG2 MET A 69 -7.352 5.653 -4.973 1.00 0.00 H new ATOM 0 HG3 MET A 69 -7.496 5.467 -6.709 1.00 0.00 H new ATOM 0 HE1 MET A 69 -9.595 3.105 -3.747 1.00 0.00 H new ATOM 0 HE2 MET A 69 -8.255 4.183 -3.290 1.00 0.00 H new ATOM 0 HE3 MET A 69 -9.579 4.793 -4.310 1.00 0.00 H new ATOM 1060 N PRO A 70 -5.534 8.027 -5.406 1.00 0.00 N ATOM 1061 CA PRO A 70 -5.397 9.104 -4.397 1.00 0.00 C ATOM 1062 C PRO A 70 -6.069 8.709 -3.077 1.00 0.00 C ATOM 1063 O PRO A 70 -7.031 7.964 -3.056 1.00 0.00 O ATOM 1064 CB PRO A 70 -6.116 10.287 -5.035 1.00 0.00 C ATOM 1065 CG PRO A 70 -7.110 9.690 -5.981 1.00 0.00 C ATOM 1066 CD PRO A 70 -6.624 8.311 -6.356 1.00 0.00 C ATOM 0 HA PRO A 70 -4.358 9.320 -4.150 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -6.611 10.898 -4.280 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -5.415 10.935 -5.561 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -8.094 9.634 -5.515 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -7.213 10.313 -6.870 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -7.423 7.574 -6.274 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -6.269 8.283 -7.386 1.00 0.00 H new ATOM 1074 N LEU A 71 -5.573 9.220 -1.980 1.00 0.00 N ATOM 1075 CA LEU A 71 -6.174 8.903 -0.650 1.00 0.00 C ATOM 1076 C LEU A 71 -5.944 10.082 0.313 1.00 0.00 C ATOM 1077 O LEU A 71 -5.374 9.905 1.373 1.00 0.00 O ATOM 1078 CB LEU A 71 -5.441 7.648 -0.158 1.00 0.00 C ATOM 1079 CG LEU A 71 -3.923 7.910 -0.109 1.00 0.00 C ATOM 1080 CD1 LEU A 71 -3.373 7.526 1.266 1.00 0.00 C ATOM 1081 CD2 LEU A 71 -3.223 7.074 -1.186 1.00 0.00 C ATOM 0 H LEU A 71 -4.770 9.849 -1.949 1.00 0.00 H new ATOM 0 HA LEU A 71 -7.250 8.736 -0.708 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -5.803 7.370 0.832 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -5.653 6.810 -0.822 1.00 0.00 H new ATOM 0 HG LEU A 71 -3.738 8.969 -0.289 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -2.300 7.714 1.294 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -3.866 8.122 2.034 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -3.561 6.468 1.451 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -2.150 7.260 -1.150 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -3.414 6.016 -1.007 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -3.607 7.351 -2.168 1.00 0.00 H new