USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=14 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 -132:sc= 0.568 USER MOD Set 1.2: A 47 HIS : no HE2:sc= -8.1! C(o=-8.1!,f=-9.4!) USER MOD Set 1.3: A 64 CYS SG : rot 165:sc= 0.111 USER MOD Set 1.4: A 67 CYS SG : rot -174:sc= -0.65 USER MOD Set 2.1: A 45 ASN : amide:sc= -0.0544 X(o=-0.28,f=-0.73) USER MOD Set 2.2: A 46 ASN : amide:sc= -0.23 X(o=-0.28,f=-0.73) USER MOD Set 3.1: A 31 CYS SG : rot -140:sc= -0.257 USER MOD Set 3.2: A 34 CYS SG : rot 86:sc= 1.88 USER MOD Set 3.3: A 50 CYS SG : rot 48:sc= 0.858 USER MOD Set 3.4: A 53 CYS SG : rot -14:sc= -0.963 USER MOD Single : A 29 GLN : amide:sc= -0.192 K(o=-0.19,f=-1.2) 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= 0.0125 K(o=0.013,f=-1.3) USER MOD Single : A 39 LYS NZ :NH3+ -125:sc=-0.00387 (180deg=-0.31) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= -0.023 K(o=-0.023,f=-1.7!) USER MOD Single : A 55 THR OG1 : rot 108:sc= 1.26 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -0.276 X(o=-0.28,f=-0.03) 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 3.832 -11.559 -3.660 1.00 0.00 N ATOM 413 CA GLN A 29 4.250 -10.202 -3.198 1.00 0.00 C ATOM 414 C GLN A 29 5.754 -9.997 -3.420 1.00 0.00 C ATOM 415 O GLN A 29 6.569 -10.252 -2.554 1.00 0.00 O ATOM 416 CB GLN A 29 3.887 -10.140 -1.707 1.00 0.00 C ATOM 417 CG GLN A 29 4.637 -11.227 -0.922 1.00 0.00 C ATOM 418 CD GLN A 29 3.638 -12.096 -0.153 1.00 0.00 C ATOM 419 OE1 GLN A 29 2.604 -11.622 0.273 1.00 0.00 O ATOM 420 NE2 GLN A 29 3.909 -13.355 0.049 1.00 0.00 N ATOM 0 HA GLN A 29 3.750 -9.410 -3.755 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.137 -9.157 -1.307 1.00 0.00 H new ATOM 0 HB3 GLN A 29 2.812 -10.271 -1.583 1.00 0.00 H new ATOM 0 HG2 GLN A 29 5.220 -11.845 -1.605 1.00 0.00 H new ATOM 0 HG3 GLN A 29 5.341 -10.767 -0.229 1.00 0.00 H new ATOM 0 HE21 GLN A 29 4.777 -13.754 -0.309 1.00 0.00 H new ATOM 0 HE22 GLN A 29 3.253 -13.942 0.565 1.00 0.00 H new ATOM 429 N PHE A 30 6.117 -9.527 -4.584 1.00 0.00 N ATOM 430 CA PHE A 30 7.558 -9.280 -4.894 1.00 0.00 C ATOM 431 C PHE A 30 7.783 -7.785 -5.139 1.00 0.00 C ATOM 432 O PHE A 30 7.017 -7.155 -5.845 1.00 0.00 O ATOM 433 CB PHE A 30 7.821 -10.077 -6.174 1.00 0.00 C ATOM 434 CG PHE A 30 8.013 -11.533 -5.836 1.00 0.00 C ATOM 435 CD1 PHE A 30 9.272 -11.989 -5.437 1.00 0.00 C ATOM 436 CD2 PHE A 30 6.937 -12.427 -5.921 1.00 0.00 C ATOM 437 CE1 PHE A 30 9.462 -13.338 -5.121 1.00 0.00 C ATOM 438 CE2 PHE A 30 7.126 -13.778 -5.605 1.00 0.00 C ATOM 439 CZ PHE A 30 8.389 -14.234 -5.205 1.00 0.00 C ATOM 0 H PHE A 30 5.472 -9.301 -5.341 1.00 0.00 H new ATOM 0 HA PHE A 30 8.222 -9.578 -4.083 1.00 0.00 H new ATOM 0 HB2 PHE A 30 6.985 -9.961 -6.864 1.00 0.00 H new ATOM 0 HB3 PHE A 30 8.707 -9.691 -6.679 1.00 0.00 H new ATOM 0 HD1 PHE A 30 10.100 -11.298 -5.373 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.964 -12.075 -6.230 1.00 0.00 H new ATOM 0 HE1 PHE A 30 10.436 -13.689 -4.812 1.00 0.00 H new ATOM 0 HE2 PHE A 30 6.298 -14.469 -5.670 1.00 0.00 H new ATOM 0 HZ PHE A 30 8.535 -15.276 -4.962 1.00 0.00 H new ATOM 449 N CYS A 31 8.820 -7.205 -4.572 1.00 0.00 N ATOM 450 CA CYS A 31 9.061 -5.748 -4.800 1.00 0.00 C ATOM 451 C CYS A 31 9.699 -5.526 -6.165 1.00 0.00 C ATOM 452 O CYS A 31 10.757 -6.040 -6.466 1.00 0.00 O ATOM 453 CB CYS A 31 10.008 -5.279 -3.696 1.00 0.00 C ATOM 454 SG CYS A 31 10.133 -3.463 -3.745 1.00 0.00 S ATOM 0 H CYS A 31 9.498 -7.673 -3.971 1.00 0.00 H new ATOM 0 HA CYS A 31 8.125 -5.190 -4.777 1.00 0.00 H new ATOM 0 HB2 CYS A 31 9.640 -5.604 -2.723 1.00 0.00 H new ATOM 0 HB3 CYS A 31 10.993 -5.727 -3.830 1.00 0.00 H new ATOM 0 HG CYS A 31 11.366 -3.107 -3.535 1.00 0.00 H new ATOM 459 N LYS A 32 9.058 -4.753 -6.984 1.00 0.00 N ATOM 460 CA LYS A 32 9.613 -4.455 -8.331 1.00 0.00 C ATOM 461 C LYS A 32 10.300 -3.079 -8.328 1.00 0.00 C ATOM 462 O LYS A 32 10.960 -2.710 -9.283 1.00 0.00 O ATOM 463 CB LYS A 32 8.401 -4.467 -9.276 1.00 0.00 C ATOM 464 CG LYS A 32 7.434 -3.329 -8.918 1.00 0.00 C ATOM 465 CD LYS A 32 6.287 -3.300 -9.924 1.00 0.00 C ATOM 466 CE LYS A 32 5.344 -4.474 -9.651 1.00 0.00 C ATOM 467 NZ LYS A 32 4.099 -4.148 -10.399 1.00 0.00 N ATOM 0 H LYS A 32 8.163 -4.308 -6.779 1.00 0.00 H new ATOM 0 HA LYS A 32 10.367 -5.179 -8.640 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.735 -4.358 -10.308 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.887 -5.426 -9.207 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.044 -3.472 -7.910 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.961 -2.375 -8.923 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.745 -2.358 -9.847 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.678 -3.361 -10.940 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.775 -5.415 -9.993 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.147 -4.583 -8.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.402 -4.908 -10.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.708 -3.251 -10.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.316 -4.057 -11.412 1.00 0.00 H new ATOM 481 N SER A 33 10.122 -2.301 -7.277 1.00 0.00 N ATOM 482 CA SER A 33 10.738 -0.940 -7.250 1.00 0.00 C ATOM 483 C SER A 33 12.250 -0.994 -6.988 1.00 0.00 C ATOM 484 O SER A 33 13.037 -0.664 -7.856 1.00 0.00 O ATOM 485 CB SER A 33 10.038 -0.227 -6.091 1.00 0.00 C ATOM 486 OG SER A 33 8.676 0.003 -6.431 1.00 0.00 O ATOM 0 H SER A 33 9.582 -2.552 -6.449 1.00 0.00 H new ATOM 0 HA SER A 33 10.617 -0.434 -8.208 1.00 0.00 H new ATOM 0 HB2 SER A 33 10.101 -0.832 -5.186 1.00 0.00 H new ATOM 0 HB3 SER A 33 10.536 0.719 -5.878 1.00 0.00 H new ATOM 0 HG SER A 33 8.226 0.458 -5.689 1.00 0.00 H new ATOM 492 N CYS A 34 12.671 -1.404 -5.810 1.00 0.00 N ATOM 493 CA CYS A 34 14.142 -1.464 -5.531 1.00 0.00 C ATOM 494 C CYS A 34 14.777 -2.751 -6.085 1.00 0.00 C ATOM 495 O CYS A 34 15.844 -2.720 -6.660 1.00 0.00 O ATOM 496 CB CYS A 34 14.312 -1.329 -4.003 1.00 0.00 C ATOM 497 SG CYS A 34 13.706 -2.793 -3.128 1.00 0.00 S ATOM 0 H CYS A 34 12.067 -1.695 -5.041 1.00 0.00 H new ATOM 0 HA CYS A 34 14.666 -0.654 -6.038 1.00 0.00 H new ATOM 0 HB2 CYS A 34 15.365 -1.174 -3.767 1.00 0.00 H new ATOM 0 HB3 CYS A 34 13.774 -0.448 -3.654 1.00 0.00 H new ATOM 0 HG CYS A 34 14.646 -3.690 -3.080 1.00 0.00 H new ATOM 502 N TRP A 35 14.133 -3.887 -5.901 1.00 0.00 N ATOM 503 CA TRP A 35 14.699 -5.199 -6.390 1.00 0.00 C ATOM 504 C TRP A 35 13.853 -6.356 -5.846 1.00 0.00 C ATOM 505 O TRP A 35 12.844 -6.144 -5.205 1.00 0.00 O ATOM 506 CB TRP A 35 16.138 -5.322 -5.837 1.00 0.00 C ATOM 507 CG TRP A 35 16.186 -4.925 -4.389 1.00 0.00 C ATOM 508 CD1 TRP A 35 15.622 -5.617 -3.370 1.00 0.00 C ATOM 509 CD2 TRP A 35 16.822 -3.758 -3.787 1.00 0.00 C ATOM 510 NE1 TRP A 35 15.867 -4.947 -2.188 1.00 0.00 N ATOM 511 CE2 TRP A 35 16.605 -3.798 -2.390 1.00 0.00 C ATOM 512 CE3 TRP A 35 17.558 -2.681 -4.313 1.00 0.00 C ATOM 513 CZ2 TRP A 35 17.097 -2.805 -1.544 1.00 0.00 C ATOM 514 CZ3 TRP A 35 18.058 -1.679 -3.463 1.00 0.00 C ATOM 515 CH2 TRP A 35 17.827 -1.742 -2.080 1.00 0.00 C ATOM 0 H TRP A 35 13.232 -3.964 -5.429 1.00 0.00 H new ATOM 0 HA TRP A 35 14.695 -5.235 -7.479 1.00 0.00 H new ATOM 0 HB2 TRP A 35 16.490 -6.347 -5.950 1.00 0.00 H new ATOM 0 HB3 TRP A 35 16.811 -4.689 -6.415 1.00 0.00 H new ATOM 0 HD1 TRP A 35 15.071 -6.541 -3.466 1.00 0.00 H new ATOM 0 HE1 TRP A 35 15.542 -5.263 -1.275 1.00 0.00 H new ATOM 0 HE3 TRP A 35 17.740 -2.623 -5.376 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 16.915 -2.858 -0.481 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 18.623 -0.856 -3.876 1.00 0.00 H new ATOM 0 HH2 TRP A 35 18.213 -0.970 -1.431 1.00 0.00 H new ATOM 526 N PHE A 36 14.273 -7.576 -6.078 1.00 0.00 N ATOM 527 CA PHE A 36 13.503 -8.749 -5.560 1.00 0.00 C ATOM 528 C PHE A 36 14.039 -9.162 -4.184 1.00 0.00 C ATOM 529 O PHE A 36 15.159 -9.622 -4.063 1.00 0.00 O ATOM 530 CB PHE A 36 13.754 -9.871 -6.574 1.00 0.00 C ATOM 531 CG PHE A 36 13.033 -9.577 -7.866 1.00 0.00 C ATOM 532 CD1 PHE A 36 11.688 -9.933 -8.011 1.00 0.00 C ATOM 533 CD2 PHE A 36 13.713 -8.962 -8.925 1.00 0.00 C ATOM 534 CE1 PHE A 36 11.021 -9.674 -9.215 1.00 0.00 C ATOM 535 CE2 PHE A 36 13.046 -8.702 -10.128 1.00 0.00 C ATOM 536 CZ PHE A 36 11.700 -9.058 -10.272 1.00 0.00 C ATOM 0 H PHE A 36 15.115 -7.810 -6.603 1.00 0.00 H new ATOM 0 HA PHE A 36 12.442 -8.525 -5.446 1.00 0.00 H new ATOM 0 HB2 PHE A 36 14.823 -9.970 -6.760 1.00 0.00 H new ATOM 0 HB3 PHE A 36 13.412 -10.822 -6.167 1.00 0.00 H new ATOM 0 HD1 PHE A 36 11.164 -10.408 -7.195 1.00 0.00 H new ATOM 0 HD2 PHE A 36 14.752 -8.688 -8.813 1.00 0.00 H new ATOM 0 HE1 PHE A 36 9.983 -9.950 -9.328 1.00 0.00 H new ATOM 0 HE2 PHE A 36 13.570 -8.227 -10.944 1.00 0.00 H new ATOM 0 HZ PHE A 36 11.185 -8.857 -11.200 1.00 0.00 H new ATOM 546 N GLU A 37 13.250 -9.007 -3.146 1.00 0.00 N ATOM 547 CA GLU A 37 13.718 -9.396 -1.778 1.00 0.00 C ATOM 548 C GLU A 37 12.527 -9.528 -0.821 1.00 0.00 C ATOM 549 O GLU A 37 11.746 -8.609 -0.660 1.00 0.00 O ATOM 550 CB GLU A 37 14.641 -8.257 -1.334 1.00 0.00 C ATOM 551 CG GLU A 37 15.232 -8.581 0.046 1.00 0.00 C ATOM 552 CD GLU A 37 16.255 -7.515 0.458 1.00 0.00 C ATOM 553 OE1 GLU A 37 16.270 -6.456 -0.149 1.00 0.00 O ATOM 554 OE2 GLU A 37 17.002 -7.772 1.387 1.00 0.00 O ATOM 0 H GLU A 37 12.304 -8.628 -3.188 1.00 0.00 H new ATOM 0 HA GLU A 37 14.229 -10.359 -1.778 1.00 0.00 H new ATOM 0 HB2 GLU A 37 15.442 -8.120 -2.061 1.00 0.00 H new ATOM 0 HB3 GLU A 37 14.085 -7.320 -1.292 1.00 0.00 H new ATOM 0 HG2 GLU A 37 14.434 -8.633 0.787 1.00 0.00 H new ATOM 0 HG3 GLU A 37 15.709 -9.561 0.023 1.00 0.00 H new ATOM 561 N ASN A 38 12.394 -10.660 -0.177 1.00 0.00 N ATOM 562 CA ASN A 38 11.263 -10.856 0.783 1.00 0.00 C ATOM 563 C ASN A 38 11.766 -10.771 2.236 1.00 0.00 C ATOM 564 O ASN A 38 11.063 -11.129 3.163 1.00 0.00 O ATOM 565 CB ASN A 38 10.737 -12.262 0.485 1.00 0.00 C ATOM 566 CG ASN A 38 10.079 -12.290 -0.897 1.00 0.00 C ATOM 567 OD1 ASN A 38 9.697 -11.264 -1.425 1.00 0.00 O ATOM 568 ND2 ASN A 38 9.933 -13.433 -1.512 1.00 0.00 N ATOM 0 H ASN A 38 13.021 -11.459 -0.274 1.00 0.00 H new ATOM 0 HA ASN A 38 10.493 -10.093 0.671 1.00 0.00 H new ATOM 0 HB2 ASN A 38 11.555 -12.981 0.523 1.00 0.00 H new ATOM 0 HB3 ASN A 38 10.016 -12.559 1.247 1.00 0.00 H new ATOM 0 HD21 ASN A 38 9.499 -13.464 -2.434 1.00 0.00 H new ATOM 0 HD22 ASN A 38 10.253 -14.295 -1.070 1.00 0.00 H new ATOM 575 N LYS A 39 12.977 -10.312 2.436 1.00 0.00 N ATOM 576 CA LYS A 39 13.537 -10.214 3.823 1.00 0.00 C ATOM 577 C LYS A 39 12.705 -9.256 4.685 1.00 0.00 C ATOM 578 O LYS A 39 12.361 -9.566 5.810 1.00 0.00 O ATOM 579 CB LYS A 39 14.953 -9.665 3.632 1.00 0.00 C ATOM 580 CG LYS A 39 15.676 -9.614 4.977 1.00 0.00 C ATOM 581 CD LYS A 39 17.104 -9.110 4.763 1.00 0.00 C ATOM 582 CE LYS A 39 17.829 -9.052 6.108 1.00 0.00 C ATOM 583 NZ LYS A 39 18.186 -10.466 6.410 1.00 0.00 N ATOM 0 H LYS A 39 13.606 -9.999 1.696 1.00 0.00 H new ATOM 0 HA LYS A 39 13.527 -11.176 4.335 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.506 -10.295 2.936 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.910 -8.668 3.194 1.00 0.00 H new ATOM 0 HG2 LYS A 39 15.145 -8.955 5.664 1.00 0.00 H new ATOM 0 HG3 LYS A 39 15.692 -10.604 5.432 1.00 0.00 H new ATOM 0 HD2 LYS A 39 17.636 -9.771 4.079 1.00 0.00 H new ATOM 0 HD3 LYS A 39 17.088 -8.122 4.303 1.00 0.00 H new ATOM 0 HE2 LYS A 39 18.718 -8.423 6.051 1.00 0.00 H new ATOM 0 HE3 LYS A 39 17.190 -8.631 6.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 17.809 -10.727 7.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 17.778 -11.090 5.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 19.221 -10.570 6.413 1.00 0.00 H new ATOM 597 N GLY A 40 12.383 -8.098 4.168 1.00 0.00 N ATOM 598 CA GLY A 40 11.576 -7.116 4.954 1.00 0.00 C ATOM 599 C GLY A 40 10.590 -6.418 4.020 1.00 0.00 C ATOM 600 O GLY A 40 10.545 -5.204 3.944 1.00 0.00 O ATOM 0 H GLY A 40 12.645 -7.789 3.232 1.00 0.00 H new ATOM 0 HA2 GLY A 40 11.039 -7.625 5.754 1.00 0.00 H new ATOM 0 HA3 GLY A 40 12.231 -6.383 5.425 1.00 0.00 H new ATOM 604 N LEU A 41 9.812 -7.182 3.300 1.00 0.00 N ATOM 605 CA LEU A 41 8.832 -6.581 2.350 1.00 0.00 C ATOM 606 C LEU A 41 7.551 -6.148 3.073 1.00 0.00 C ATOM 607 O LEU A 41 7.047 -6.836 3.940 1.00 0.00 O ATOM 608 CB LEU A 41 8.526 -7.691 1.341 1.00 0.00 C ATOM 609 CG LEU A 41 7.548 -7.174 0.281 1.00 0.00 C ATOM 610 CD1 LEU A 41 8.237 -6.111 -0.579 1.00 0.00 C ATOM 611 CD2 LEU A 41 7.097 -8.337 -0.605 1.00 0.00 C ATOM 0 H LEU A 41 9.814 -8.202 3.330 1.00 0.00 H new ATOM 0 HA LEU A 41 9.232 -5.686 1.874 1.00 0.00 H new ATOM 0 HB2 LEU A 41 9.448 -8.027 0.866 1.00 0.00 H new ATOM 0 HB3 LEU A 41 8.099 -8.553 1.853 1.00 0.00 H new ATOM 0 HG LEU A 41 6.680 -6.733 0.772 1.00 0.00 H new ATOM 0 HD11 LEU A 41 7.540 -5.745 -1.332 1.00 0.00 H new ATOM 0 HD12 LEU A 41 8.557 -5.283 0.053 1.00 0.00 H new ATOM 0 HD13 LEU A 41 9.106 -6.548 -1.071 1.00 0.00 H new ATOM 0 HD21 LEU A 41 6.401 -7.971 -1.360 1.00 0.00 H new ATOM 0 HD22 LEU A 41 7.965 -8.779 -1.095 1.00 0.00 H new ATOM 0 HD23 LEU A 41 6.604 -9.091 0.008 1.00 0.00 H new ATOM 623 N VAL A 42 7.016 -5.022 2.691 1.00 0.00 N ATOM 624 CA VAL A 42 5.751 -4.524 3.302 1.00 0.00 C ATOM 625 C VAL A 42 4.650 -4.618 2.248 1.00 0.00 C ATOM 626 O VAL A 42 4.833 -4.195 1.121 1.00 0.00 O ATOM 627 CB VAL A 42 6.026 -3.064 3.672 1.00 0.00 C ATOM 628 CG1 VAL A 42 4.770 -2.433 4.277 1.00 0.00 C ATOM 629 CG2 VAL A 42 7.163 -3.005 4.691 1.00 0.00 C ATOM 0 H VAL A 42 7.408 -4.416 1.970 1.00 0.00 H new ATOM 0 HA VAL A 42 5.438 -5.093 4.177 1.00 0.00 H new ATOM 0 HB VAL A 42 6.306 -2.514 2.774 1.00 0.00 H new ATOM 0 HG11 VAL A 42 4.974 -1.394 4.538 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.957 -2.472 3.551 1.00 0.00 H new ATOM 0 HG13 VAL A 42 4.483 -2.982 5.174 1.00 0.00 H new ATOM 0 HG21 VAL A 42 7.361 -1.966 4.956 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.879 -3.560 5.585 1.00 0.00 H new ATOM 0 HG23 VAL A 42 8.061 -3.447 4.260 1.00 0.00 H new ATOM 639 N GLU A 43 3.534 -5.203 2.583 1.00 0.00 N ATOM 640 CA GLU A 43 2.451 -5.363 1.572 1.00 0.00 C ATOM 641 C GLU A 43 1.466 -4.187 1.560 1.00 0.00 C ATOM 642 O GLU A 43 0.626 -4.052 2.429 1.00 0.00 O ATOM 643 CB GLU A 43 1.727 -6.650 1.980 1.00 0.00 C ATOM 644 CG GLU A 43 0.641 -6.981 0.948 1.00 0.00 C ATOM 645 CD GLU A 43 -0.057 -8.298 1.315 1.00 0.00 C ATOM 646 OE1 GLU A 43 0.486 -9.043 2.115 1.00 0.00 O ATOM 647 OE2 GLU A 43 -1.131 -8.537 0.786 1.00 0.00 O ATOM 0 H GLU A 43 3.325 -5.576 3.509 1.00 0.00 H new ATOM 0 HA GLU A 43 2.868 -5.399 0.565 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.439 -7.473 2.050 1.00 0.00 H new ATOM 0 HB3 GLU A 43 1.280 -6.530 2.967 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -0.090 -6.173 0.907 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.085 -7.061 -0.044 1.00 0.00 H new ATOM 654 N CYS A 44 1.516 -3.390 0.522 1.00 0.00 N ATOM 655 CA CYS A 44 0.530 -2.276 0.363 1.00 0.00 C ATOM 656 C CYS A 44 -0.812 -2.956 0.073 1.00 0.00 C ATOM 657 O CYS A 44 -0.844 -4.163 -0.097 1.00 0.00 O ATOM 658 CB CYS A 44 1.013 -1.479 -0.856 1.00 0.00 C ATOM 659 SG CYS A 44 0.785 0.301 -0.610 1.00 0.00 S ATOM 0 H CYS A 44 2.203 -3.464 -0.228 1.00 0.00 H new ATOM 0 HA CYS A 44 0.434 -1.618 1.226 1.00 0.00 H new ATOM 0 HB2 CYS A 44 2.067 -1.691 -1.038 1.00 0.00 H new ATOM 0 HB3 CYS A 44 0.466 -1.799 -1.743 1.00 0.00 H new ATOM 0 HG CYS A 44 0.210 0.814 -1.657 1.00 0.00 H new ATOM 664 N ASN A 45 -1.917 -2.247 0.020 1.00 0.00 N ATOM 665 CA ASN A 45 -3.217 -2.956 -0.256 1.00 0.00 C ATOM 666 C ASN A 45 -3.100 -3.798 -1.545 1.00 0.00 C ATOM 667 O ASN A 45 -3.042 -5.010 -1.490 1.00 0.00 O ATOM 668 CB ASN A 45 -4.254 -1.840 -0.427 1.00 0.00 C ATOM 669 CG ASN A 45 -5.627 -2.454 -0.716 1.00 0.00 C ATOM 670 OD1 ASN A 45 -5.977 -3.476 -0.160 1.00 0.00 O ATOM 671 ND2 ASN A 45 -6.422 -1.873 -1.573 1.00 0.00 N ATOM 0 H ASN A 45 -1.980 -1.237 0.151 1.00 0.00 H new ATOM 0 HA ASN A 45 -3.492 -3.642 0.545 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -4.300 -1.231 0.476 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -3.961 -1.179 -1.243 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -7.336 -2.277 -1.775 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -6.129 -1.015 -2.040 1.00 0.00 H new ATOM 678 N ASN A 46 -3.028 -3.169 -2.690 1.00 0.00 N ATOM 679 CA ASN A 46 -2.869 -3.931 -3.971 1.00 0.00 C ATOM 680 C ASN A 46 -1.455 -3.743 -4.544 1.00 0.00 C ATOM 681 O ASN A 46 -1.269 -3.730 -5.748 1.00 0.00 O ATOM 682 CB ASN A 46 -3.930 -3.356 -4.905 1.00 0.00 C ATOM 683 CG ASN A 46 -5.316 -3.769 -4.401 1.00 0.00 C ATOM 684 OD1 ASN A 46 -6.189 -2.940 -4.240 1.00 0.00 O ATOM 685 ND2 ASN A 46 -5.554 -5.027 -4.141 1.00 0.00 N ATOM 0 H ASN A 46 -3.072 -2.155 -2.796 1.00 0.00 H new ATOM 0 HA ASN A 46 -2.995 -5.005 -3.832 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -3.851 -2.269 -4.941 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -3.775 -3.720 -5.920 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -6.473 -5.313 -3.803 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -4.821 -5.723 -4.276 1.00 0.00 H new ATOM 692 N HIS A 47 -0.472 -3.538 -3.703 1.00 0.00 N ATOM 693 CA HIS A 47 0.918 -3.283 -4.210 1.00 0.00 C ATOM 694 C HIS A 47 1.966 -3.758 -3.174 1.00 0.00 C ATOM 695 O HIS A 47 1.688 -3.811 -1.998 1.00 0.00 O ATOM 696 CB HIS A 47 0.889 -1.747 -4.413 1.00 0.00 C ATOM 697 CG HIS A 47 2.239 -1.101 -4.254 1.00 0.00 C ATOM 698 ND1 HIS A 47 2.404 0.108 -3.577 1.00 0.00 N ATOM 699 CD2 HIS A 47 3.491 -1.475 -4.665 1.00 0.00 C ATOM 700 CE1 HIS A 47 3.711 0.406 -3.602 1.00 0.00 C ATOM 701 NE2 HIS A 47 4.411 -0.526 -4.250 1.00 0.00 N ATOM 0 H HIS A 47 -0.569 -3.536 -2.688 1.00 0.00 H new ATOM 0 HA HIS A 47 1.196 -3.817 -5.119 1.00 0.00 H new ATOM 0 HB2 HIS A 47 0.503 -1.526 -5.408 1.00 0.00 H new ATOM 0 HB3 HIS A 47 0.196 -1.306 -3.697 1.00 0.00 H new ATOM 0 HD1 HIS A 47 1.666 0.663 -3.143 1.00 0.00 H new ATOM 0 HD2 HIS A 47 3.724 -2.369 -5.224 1.00 0.00 H new ATOM 0 HE1 HIS A 47 4.142 1.289 -3.154 1.00 0.00 H new ATOM 709 N TYR A 48 3.158 -4.133 -3.606 1.00 0.00 N ATOM 710 CA TYR A 48 4.191 -4.612 -2.621 1.00 0.00 C ATOM 711 C TYR A 48 5.478 -3.770 -2.671 1.00 0.00 C ATOM 712 O TYR A 48 6.107 -3.634 -3.703 1.00 0.00 O ATOM 713 CB TYR A 48 4.552 -6.047 -3.023 1.00 0.00 C ATOM 714 CG TYR A 48 3.318 -6.894 -3.205 1.00 0.00 C ATOM 715 CD1 TYR A 48 2.614 -7.374 -2.095 1.00 0.00 C ATOM 716 CD2 TYR A 48 2.890 -7.205 -4.498 1.00 0.00 C ATOM 717 CE1 TYR A 48 1.476 -8.166 -2.284 1.00 0.00 C ATOM 718 CE2 TYR A 48 1.757 -7.997 -4.687 1.00 0.00 C ATOM 719 CZ TYR A 48 1.048 -8.479 -3.581 1.00 0.00 C ATOM 720 OH TYR A 48 -0.071 -9.262 -3.769 1.00 0.00 O ATOM 0 H TYR A 48 3.454 -4.128 -4.582 1.00 0.00 H new ATOM 0 HA TYR A 48 3.782 -4.537 -1.614 1.00 0.00 H new ATOM 0 HB2 TYR A 48 5.126 -6.033 -3.950 1.00 0.00 H new ATOM 0 HB3 TYR A 48 5.190 -6.491 -2.259 1.00 0.00 H new ATOM 0 HD1 TYR A 48 2.948 -7.134 -1.096 1.00 0.00 H new ATOM 0 HD2 TYR A 48 3.436 -6.832 -5.352 1.00 0.00 H new ATOM 0 HE1 TYR A 48 0.928 -8.536 -1.430 1.00 0.00 H new ATOM 0 HE2 TYR A 48 1.427 -8.238 -5.687 1.00 0.00 H new ATOM 0 HH TYR A 48 -0.229 -9.382 -4.729 1.00 0.00 H new ATOM 730 N LEU A 49 5.904 -3.273 -1.540 1.00 0.00 N ATOM 731 CA LEU A 49 7.190 -2.509 -1.463 1.00 0.00 C ATOM 732 C LEU A 49 7.874 -2.881 -0.143 1.00 0.00 C ATOM 733 O LEU A 49 7.232 -3.373 0.761 1.00 0.00 O ATOM 734 CB LEU A 49 6.830 -1.017 -1.493 1.00 0.00 C ATOM 735 CG LEU A 49 7.320 -0.391 -2.809 1.00 0.00 C ATOM 736 CD1 LEU A 49 6.710 1.006 -2.988 1.00 0.00 C ATOM 737 CD2 LEU A 49 8.842 -0.269 -2.781 1.00 0.00 C ATOM 0 H LEU A 49 5.410 -3.364 -0.652 1.00 0.00 H new ATOM 0 HA LEU A 49 7.865 -2.738 -2.288 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.751 -0.892 -1.399 1.00 0.00 H new ATOM 0 HB3 LEU A 49 7.285 -0.506 -0.645 1.00 0.00 H new ATOM 0 HG LEU A 49 7.013 -1.029 -3.638 1.00 0.00 H new ATOM 0 HD11 LEU A 49 7.064 1.440 -3.923 1.00 0.00 H new ATOM 0 HD12 LEU A 49 5.623 0.928 -3.012 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.010 1.643 -2.156 1.00 0.00 H new ATOM 0 HD21 LEU A 49 9.189 0.175 -3.714 1.00 0.00 H new ATOM 0 HD22 LEU A 49 9.141 0.364 -1.945 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.284 -1.258 -2.663 1.00 0.00 H new ATOM 749 N CYS A 50 9.157 -2.662 -0.018 1.00 0.00 N ATOM 750 CA CYS A 50 9.858 -3.019 1.263 1.00 0.00 C ATOM 751 C CYS A 50 9.958 -1.779 2.145 1.00 0.00 C ATOM 752 O CYS A 50 10.044 -0.669 1.661 1.00 0.00 O ATOM 753 CB CYS A 50 11.285 -3.517 0.935 1.00 0.00 C ATOM 754 SG CYS A 50 11.387 -4.329 -0.679 1.00 0.00 S ATOM 0 H CYS A 50 9.751 -2.254 -0.740 1.00 0.00 H new ATOM 0 HA CYS A 50 9.300 -3.798 1.782 1.00 0.00 H new ATOM 0 HB2 CYS A 50 11.974 -2.673 0.957 1.00 0.00 H new ATOM 0 HB3 CYS A 50 11.609 -4.213 1.709 1.00 0.00 H new ATOM 0 HG CYS A 50 10.802 -3.590 -1.574 1.00 0.00 H new ATOM 759 N LEU A 51 9.953 -1.967 3.434 1.00 0.00 N ATOM 760 CA LEU A 51 10.043 -0.808 4.368 1.00 0.00 C ATOM 761 C LEU A 51 11.342 -0.033 4.129 1.00 0.00 C ATOM 762 O LEU A 51 11.382 1.177 4.257 1.00 0.00 O ATOM 763 CB LEU A 51 10.030 -1.425 5.773 1.00 0.00 C ATOM 764 CG LEU A 51 10.018 -0.325 6.840 1.00 0.00 C ATOM 765 CD1 LEU A 51 8.745 0.516 6.710 1.00 0.00 C ATOM 766 CD2 LEU A 51 10.057 -0.971 8.227 1.00 0.00 C ATOM 0 H LEU A 51 9.890 -2.880 3.885 1.00 0.00 H new ATOM 0 HA LEU A 51 9.225 -0.101 4.228 1.00 0.00 H new ATOM 0 HB2 LEU A 51 9.153 -2.062 5.889 1.00 0.00 H new ATOM 0 HB3 LEU A 51 10.906 -2.060 5.906 1.00 0.00 H new ATOM 0 HG LEU A 51 10.887 0.318 6.704 1.00 0.00 H new ATOM 0 HD11 LEU A 51 8.744 1.295 7.472 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.711 0.975 5.722 1.00 0.00 H new ATOM 0 HD13 LEU A 51 7.872 -0.123 6.844 1.00 0.00 H new ATOM 0 HD21 LEU A 51 10.049 -0.193 8.991 1.00 0.00 H new ATOM 0 HD22 LEU A 51 9.186 -1.614 8.354 1.00 0.00 H new ATOM 0 HD23 LEU A 51 10.964 -1.567 8.326 1.00 0.00 H new ATOM 778 N ASN A 52 12.404 -0.721 3.803 1.00 0.00 N ATOM 779 CA ASN A 52 13.710 -0.028 3.573 1.00 0.00 C ATOM 780 C ASN A 52 13.623 0.953 2.398 1.00 0.00 C ATOM 781 O ASN A 52 14.100 2.068 2.487 1.00 0.00 O ATOM 782 CB ASN A 52 14.706 -1.144 3.245 1.00 0.00 C ATOM 783 CG ASN A 52 15.096 -1.893 4.520 1.00 0.00 C ATOM 784 OD1 ASN A 52 14.929 -1.389 5.614 1.00 0.00 O ATOM 785 ND2 ASN A 52 15.611 -3.088 4.423 1.00 0.00 N ATOM 0 H ASN A 52 12.426 -1.734 3.685 1.00 0.00 H new ATOM 0 HA ASN A 52 14.005 0.555 4.446 1.00 0.00 H new ATOM 0 HB2 ASN A 52 14.265 -1.836 2.528 1.00 0.00 H new ATOM 0 HB3 ASN A 52 15.595 -0.722 2.776 1.00 0.00 H new ATOM 0 HD21 ASN A 52 15.874 -3.600 5.265 1.00 0.00 H new ATOM 0 HD22 ASN A 52 15.751 -3.510 3.505 1.00 0.00 H new ATOM 792 N CYS A 53 13.011 0.558 1.305 1.00 0.00 N ATOM 793 CA CYS A 53 12.897 1.493 0.140 1.00 0.00 C ATOM 794 C CYS A 53 11.616 2.322 0.267 1.00 0.00 C ATOM 795 O CYS A 53 11.545 3.447 -0.191 1.00 0.00 O ATOM 796 CB CYS A 53 12.913 0.622 -1.133 1.00 0.00 C ATOM 797 SG CYS A 53 11.526 -0.547 -1.151 1.00 0.00 S ATOM 0 H CYS A 53 12.590 -0.361 1.170 1.00 0.00 H new ATOM 0 HA CYS A 53 13.722 2.205 0.101 1.00 0.00 H new ATOM 0 HB2 CYS A 53 12.863 1.262 -2.014 1.00 0.00 H new ATOM 0 HB3 CYS A 53 13.854 0.074 -1.189 1.00 0.00 H new ATOM 0 HG CYS A 53 10.995 -0.609 0.034 1.00 0.00 H new ATOM 802 N LEU A 54 10.611 1.774 0.900 1.00 0.00 N ATOM 803 CA LEU A 54 9.328 2.520 1.083 1.00 0.00 C ATOM 804 C LEU A 54 9.551 3.757 1.962 1.00 0.00 C ATOM 805 O LEU A 54 8.995 4.807 1.712 1.00 0.00 O ATOM 806 CB LEU A 54 8.381 1.516 1.765 1.00 0.00 C ATOM 807 CG LEU A 54 6.950 2.067 1.906 1.00 0.00 C ATOM 808 CD1 LEU A 54 6.884 3.075 3.056 1.00 0.00 C ATOM 809 CD2 LEU A 54 6.485 2.739 0.601 1.00 0.00 C ATOM 0 H LEU A 54 10.623 0.836 1.301 1.00 0.00 H new ATOM 0 HA LEU A 54 8.919 2.883 0.140 1.00 0.00 H new ATOM 0 HB2 LEU A 54 8.357 0.592 1.187 1.00 0.00 H new ATOM 0 HB3 LEU A 54 8.770 1.265 2.752 1.00 0.00 H new ATOM 0 HG LEU A 54 6.286 1.229 2.119 1.00 0.00 H new ATOM 0 HD11 LEU A 54 5.867 3.458 3.146 1.00 0.00 H new ATOM 0 HD12 LEU A 54 7.171 2.585 3.986 1.00 0.00 H new ATOM 0 HD13 LEU A 54 7.566 3.901 2.855 1.00 0.00 H new ATOM 0 HD21 LEU A 54 5.471 3.119 0.729 1.00 0.00 H new ATOM 0 HD22 LEU A 54 7.154 3.564 0.358 1.00 0.00 H new ATOM 0 HD23 LEU A 54 6.500 2.010 -0.209 1.00 0.00 H new ATOM 821 N THR A 55 10.354 3.638 2.993 1.00 0.00 N ATOM 822 CA THR A 55 10.605 4.808 3.901 1.00 0.00 C ATOM 823 C THR A 55 11.138 5.999 3.095 1.00 0.00 C ATOM 824 O THR A 55 10.850 7.139 3.408 1.00 0.00 O ATOM 825 CB THR A 55 11.658 4.318 4.907 1.00 0.00 C ATOM 826 OG1 THR A 55 11.126 3.233 5.655 1.00 0.00 O ATOM 827 CG2 THR A 55 12.047 5.453 5.863 1.00 0.00 C ATOM 0 H THR A 55 10.847 2.782 3.247 1.00 0.00 H new ATOM 0 HA THR A 55 9.696 5.145 4.400 1.00 0.00 H new ATOM 0 HB THR A 55 12.545 3.993 4.363 1.00 0.00 H new ATOM 0 HG1 THR A 55 11.552 2.398 5.368 1.00 0.00 H new ATOM 0 HG21 THR A 55 12.794 5.093 6.571 1.00 0.00 H new ATOM 0 HG22 THR A 55 12.460 6.284 5.292 1.00 0.00 H new ATOM 0 HG23 THR A 55 11.164 5.789 6.407 1.00 0.00 H new ATOM 835 N LEU A 56 11.906 5.746 2.064 1.00 0.00 N ATOM 836 CA LEU A 56 12.446 6.878 1.247 1.00 0.00 C ATOM 837 C LEU A 56 11.295 7.681 0.631 1.00 0.00 C ATOM 838 O LEU A 56 11.313 8.897 0.634 1.00 0.00 O ATOM 839 CB LEU A 56 13.297 6.223 0.149 1.00 0.00 C ATOM 840 CG LEU A 56 14.715 5.939 0.669 1.00 0.00 C ATOM 841 CD1 LEU A 56 15.396 7.254 1.058 1.00 0.00 C ATOM 842 CD2 LEU A 56 14.650 5.017 1.891 1.00 0.00 C ATOM 0 H LEU A 56 12.181 4.814 1.754 1.00 0.00 H new ATOM 0 HA LEU A 56 13.033 7.572 1.848 1.00 0.00 H new ATOM 0 HB2 LEU A 56 12.829 5.294 -0.177 1.00 0.00 H new ATOM 0 HB3 LEU A 56 13.346 6.878 -0.721 1.00 0.00 H new ATOM 0 HG LEU A 56 15.289 5.451 -0.118 1.00 0.00 H new ATOM 0 HD11 LEU A 56 16.401 7.048 1.426 1.00 0.00 H new ATOM 0 HD12 LEU A 56 15.455 7.905 0.186 1.00 0.00 H new ATOM 0 HD13 LEU A 56 14.817 7.746 1.839 1.00 0.00 H new ATOM 0 HD21 LEU A 56 15.659 4.821 2.253 1.00 0.00 H new ATOM 0 HD22 LEU A 56 14.069 5.497 2.678 1.00 0.00 H new ATOM 0 HD23 LEU A 56 14.175 4.076 1.612 1.00 0.00 H new ATOM 854 N LEU A 57 10.286 7.014 0.127 1.00 0.00 N ATOM 855 CA LEU A 57 9.127 7.750 -0.464 1.00 0.00 C ATOM 856 C LEU A 57 7.925 7.707 0.491 1.00 0.00 C ATOM 857 O LEU A 57 6.830 8.088 0.128 1.00 0.00 O ATOM 858 CB LEU A 57 8.784 7.010 -1.763 1.00 0.00 C ATOM 859 CG LEU A 57 7.847 7.880 -2.613 1.00 0.00 C ATOM 860 CD1 LEU A 57 8.575 9.160 -3.028 1.00 0.00 C ATOM 861 CD2 LEU A 57 7.419 7.109 -3.865 1.00 0.00 C ATOM 0 H LEU A 57 10.215 5.997 0.099 1.00 0.00 H new ATOM 0 HA LEU A 57 9.368 8.798 -0.642 1.00 0.00 H new ATOM 0 HB2 LEU A 57 9.695 6.787 -2.319 1.00 0.00 H new ATOM 0 HB3 LEU A 57 8.307 6.056 -1.536 1.00 0.00 H new ATOM 0 HG LEU A 57 6.964 8.136 -2.027 1.00 0.00 H new ATOM 0 HD11 LEU A 57 7.910 9.778 -3.631 1.00 0.00 H new ATOM 0 HD12 LEU A 57 8.875 9.713 -2.138 1.00 0.00 H new ATOM 0 HD13 LEU A 57 9.459 8.903 -3.611 1.00 0.00 H new ATOM 0 HD21 LEU A 57 6.754 7.730 -4.465 1.00 0.00 H new ATOM 0 HD22 LEU A 57 8.300 6.849 -4.451 1.00 0.00 H new ATOM 0 HD23 LEU A 57 6.897 6.198 -3.571 1.00 0.00 H new ATOM 873 N LEU A 58 8.103 7.224 1.708 1.00 0.00 N ATOM 874 CA LEU A 58 6.949 7.122 2.665 1.00 0.00 C ATOM 875 C LEU A 58 5.919 6.158 2.080 1.00 0.00 C ATOM 876 O LEU A 58 5.853 5.979 0.878 1.00 0.00 O ATOM 877 CB LEU A 58 6.355 8.538 2.799 1.00 0.00 C ATOM 878 CG LEU A 58 6.417 9.010 4.258 1.00 0.00 C ATOM 879 CD1 LEU A 58 5.631 8.052 5.157 1.00 0.00 C ATOM 880 CD2 LEU A 58 7.875 9.074 4.724 1.00 0.00 C ATOM 0 H LEU A 58 8.997 6.898 2.076 1.00 0.00 H new ATOM 0 HA LEU A 58 7.255 6.750 3.643 1.00 0.00 H new ATOM 0 HB2 LEU A 58 6.905 9.231 2.162 1.00 0.00 H new ATOM 0 HB3 LEU A 58 5.321 8.539 2.454 1.00 0.00 H new ATOM 0 HG LEU A 58 5.974 10.004 4.324 1.00 0.00 H new ATOM 0 HD11 LEU A 58 5.682 8.397 6.190 1.00 0.00 H new ATOM 0 HD12 LEU A 58 4.590 8.023 4.835 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.060 7.053 5.087 1.00 0.00 H new ATOM 0 HD21 LEU A 58 7.911 9.410 5.760 1.00 0.00 H new ATOM 0 HD22 LEU A 58 8.325 8.084 4.647 1.00 0.00 H new ATOM 0 HD23 LEU A 58 8.427 9.774 4.096 1.00 0.00 H new ATOM 892 N SER A 59 5.100 5.537 2.897 1.00 0.00 N ATOM 893 CA SER A 59 4.075 4.607 2.326 1.00 0.00 C ATOM 894 C SER A 59 3.145 5.437 1.445 1.00 0.00 C ATOM 895 O SER A 59 2.965 5.168 0.273 1.00 0.00 O ATOM 896 CB SER A 59 3.328 4.022 3.526 1.00 0.00 C ATOM 897 OG SER A 59 2.119 3.420 3.081 1.00 0.00 O ATOM 0 H SER A 59 5.096 5.631 3.913 1.00 0.00 H new ATOM 0 HA SER A 59 4.499 3.804 1.722 1.00 0.00 H new ATOM 0 HB2 SER A 59 3.951 3.284 4.031 1.00 0.00 H new ATOM 0 HB3 SER A 59 3.111 4.806 4.251 1.00 0.00 H new ATOM 0 HG SER A 59 1.640 3.043 3.848 1.00 0.00 H new ATOM 903 N VAL A 60 2.613 6.484 2.007 1.00 0.00 N ATOM 904 CA VAL A 60 1.745 7.415 1.239 1.00 0.00 C ATOM 905 C VAL A 60 1.862 8.819 1.837 1.00 0.00 C ATOM 906 O VAL A 60 0.900 9.351 2.362 1.00 0.00 O ATOM 907 CB VAL A 60 0.315 6.886 1.365 1.00 0.00 C ATOM 908 CG1 VAL A 60 0.217 5.505 0.716 1.00 0.00 C ATOM 909 CG2 VAL A 60 -0.087 6.791 2.842 1.00 0.00 C ATOM 0 H VAL A 60 2.746 6.738 2.986 1.00 0.00 H new ATOM 0 HA VAL A 60 2.036 7.473 0.190 1.00 0.00 H new ATOM 0 HB VAL A 60 -0.361 7.574 0.858 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -0.803 5.131 0.808 1.00 0.00 H new ATOM 0 HG12 VAL A 60 0.483 5.579 -0.338 1.00 0.00 H new ATOM 0 HG13 VAL A 60 0.901 4.819 1.216 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -1.107 6.413 2.918 1.00 0.00 H new ATOM 0 HG22 VAL A 60 0.591 6.113 3.361 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -0.031 7.779 3.299 1.00 0.00 H new ATOM 919 N SER A 61 3.027 9.434 1.770 1.00 0.00 N ATOM 920 CA SER A 61 3.172 10.815 2.349 1.00 0.00 C ATOM 921 C SER A 61 2.108 11.725 1.734 1.00 0.00 C ATOM 922 O SER A 61 1.432 12.469 2.420 1.00 0.00 O ATOM 923 CB SER A 61 4.576 11.283 1.958 1.00 0.00 C ATOM 924 OG SER A 61 4.678 12.686 2.163 1.00 0.00 O ATOM 0 H SER A 61 3.870 9.046 1.347 1.00 0.00 H new ATOM 0 HA SER A 61 3.042 10.833 3.431 1.00 0.00 H new ATOM 0 HB2 SER A 61 5.325 10.761 2.554 1.00 0.00 H new ATOM 0 HB3 SER A 61 4.775 11.041 0.914 1.00 0.00 H new ATOM 0 HG SER A 61 5.577 12.988 1.915 1.00 0.00 H new ATOM 930 N ASN A 62 1.929 11.616 0.451 1.00 0.00 N ATOM 931 CA ASN A 62 0.879 12.404 -0.239 1.00 0.00 C ATOM 932 C ASN A 62 0.014 11.436 -1.043 1.00 0.00 C ATOM 933 O ASN A 62 -1.200 11.456 -0.969 1.00 0.00 O ATOM 934 CB ASN A 62 1.628 13.371 -1.157 1.00 0.00 C ATOM 935 CG ASN A 62 2.487 14.310 -0.308 1.00 0.00 C ATOM 936 OD1 ASN A 62 3.649 14.517 -0.595 1.00 0.00 O ATOM 937 ND2 ASN A 62 1.957 14.893 0.734 1.00 0.00 N ATOM 0 H ASN A 62 2.474 11.005 -0.157 1.00 0.00 H new ATOM 0 HA ASN A 62 0.229 12.953 0.442 1.00 0.00 H new ATOM 0 HB2 ASN A 62 2.256 12.816 -1.854 1.00 0.00 H new ATOM 0 HB3 ASN A 62 0.920 13.947 -1.753 1.00 0.00 H new ATOM 0 HD21 ASN A 62 2.519 15.522 1.307 1.00 0.00 H new ATOM 0 HD22 ASN A 62 0.981 14.719 0.974 1.00 0.00 H new ATOM 944 N ARG A 63 0.645 10.582 -1.809 1.00 0.00 N ATOM 945 CA ARG A 63 -0.117 9.590 -2.629 1.00 0.00 C ATOM 946 C ARG A 63 0.769 8.396 -3.016 1.00 0.00 C ATOM 947 O ARG A 63 1.942 8.560 -3.299 1.00 0.00 O ATOM 948 CB ARG A 63 -0.513 10.368 -3.879 1.00 0.00 C ATOM 949 CG ARG A 63 -1.381 9.497 -4.787 1.00 0.00 C ATOM 950 CD ARG A 63 -1.685 10.279 -6.062 1.00 0.00 C ATOM 951 NE ARG A 63 -2.659 9.440 -6.828 1.00 0.00 N ATOM 952 CZ ARG A 63 -2.946 9.707 -8.089 1.00 0.00 C ATOM 953 NH1 ARG A 63 -2.332 10.665 -8.747 1.00 0.00 N ATOM 954 NH2 ARG A 63 -3.863 9.005 -8.697 1.00 0.00 N ATOM 0 H ARG A 63 1.659 10.529 -1.902 1.00 0.00 H new ATOM 0 HA ARG A 63 -0.970 9.181 -2.088 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -1.057 11.270 -3.598 1.00 0.00 H new ATOM 0 HB3 ARG A 63 0.380 10.689 -4.415 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -0.865 8.568 -5.027 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -2.307 9.226 -4.279 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -2.108 11.257 -5.830 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -0.778 10.453 -6.641 1.00 0.00 H new ATOM 0 HE ARG A 63 -3.109 8.648 -6.368 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -1.615 11.223 -8.284 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -2.573 10.850 -9.721 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -4.349 8.260 -8.198 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -4.094 9.202 -9.671 1.00 0.00 H new ATOM 968 N CYS A 64 0.211 7.210 -3.090 1.00 0.00 N ATOM 969 CA CYS A 64 1.018 6.030 -3.530 1.00 0.00 C ATOM 970 C CYS A 64 0.936 5.980 -5.067 1.00 0.00 C ATOM 971 O CYS A 64 -0.120 5.715 -5.606 1.00 0.00 O ATOM 972 CB CYS A 64 0.352 4.806 -2.889 1.00 0.00 C ATOM 973 SG CYS A 64 1.570 3.469 -2.712 1.00 0.00 S ATOM 0 H CYS A 64 -0.764 7.010 -2.866 1.00 0.00 H new ATOM 0 HA CYS A 64 2.067 6.072 -3.238 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -0.056 5.071 -1.914 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.484 4.471 -3.504 1.00 0.00 H new ATOM 0 HG CYS A 64 1.109 2.567 -1.897 1.00 0.00 H new ATOM 978 N PRO A 65 2.024 6.304 -5.736 1.00 0.00 N ATOM 979 CA PRO A 65 1.997 6.355 -7.226 1.00 0.00 C ATOM 980 C PRO A 65 1.785 4.978 -7.862 1.00 0.00 C ATOM 981 O PRO A 65 1.151 4.869 -8.895 1.00 0.00 O ATOM 982 CB PRO A 65 3.376 6.910 -7.586 1.00 0.00 C ATOM 983 CG PRO A 65 4.243 6.564 -6.421 1.00 0.00 C ATOM 984 CD PRO A 65 3.360 6.627 -5.205 1.00 0.00 C ATOM 0 HA PRO A 65 1.169 6.960 -7.596 1.00 0.00 H new ATOM 0 HB2 PRO A 65 3.754 6.464 -8.506 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.339 7.988 -7.745 1.00 0.00 H new ATOM 0 HG2 PRO A 65 4.673 5.569 -6.538 1.00 0.00 H new ATOM 0 HG3 PRO A 65 5.075 7.263 -6.334 1.00 0.00 H new ATOM 0 HD2 PRO A 65 3.673 5.913 -4.444 1.00 0.00 H new ATOM 0 HD3 PRO A 65 3.381 7.614 -4.744 1.00 0.00 H new ATOM 992 N ILE A 66 2.305 3.930 -7.272 1.00 0.00 N ATOM 993 CA ILE A 66 2.117 2.572 -7.874 1.00 0.00 C ATOM 994 C ILE A 66 0.672 2.095 -7.707 1.00 0.00 C ATOM 995 O ILE A 66 0.080 1.569 -8.632 1.00 0.00 O ATOM 996 CB ILE A 66 3.110 1.654 -7.163 1.00 0.00 C ATOM 997 CG1 ILE A 66 4.528 2.197 -7.369 1.00 0.00 C ATOM 998 CG2 ILE A 66 3.024 0.249 -7.762 1.00 0.00 C ATOM 999 CD1 ILE A 66 5.509 1.440 -6.478 1.00 0.00 C ATOM 0 H ILE A 66 2.847 3.954 -6.408 1.00 0.00 H new ATOM 0 HA ILE A 66 2.302 2.578 -8.948 1.00 0.00 H new ATOM 0 HB ILE A 66 2.875 1.615 -6.099 1.00 0.00 H new ATOM 0 HG12 ILE A 66 4.818 2.093 -8.415 1.00 0.00 H new ATOM 0 HG13 ILE A 66 4.557 3.261 -7.134 1.00 0.00 H new ATOM 0 HG21 ILE A 66 3.732 -0.407 -7.255 1.00 0.00 H new ATOM 0 HG22 ILE A 66 2.014 -0.140 -7.634 1.00 0.00 H new ATOM 0 HG23 ILE A 66 3.265 0.291 -8.824 1.00 0.00 H new ATOM 0 HD11 ILE A 66 6.515 1.831 -6.630 1.00 0.00 H new ATOM 0 HD12 ILE A 66 5.224 1.567 -5.434 1.00 0.00 H new ATOM 0 HD13 ILE A 66 5.490 0.381 -6.733 1.00 0.00 H new ATOM 1011 N CYS A 67 0.093 2.280 -6.544 1.00 0.00 N ATOM 1012 CA CYS A 67 -1.326 1.843 -6.336 1.00 0.00 C ATOM 1013 C CYS A 67 -2.238 2.544 -7.351 1.00 0.00 C ATOM 1014 O CYS A 67 -3.325 2.085 -7.643 1.00 0.00 O ATOM 1015 CB CYS A 67 -1.684 2.261 -4.912 1.00 0.00 C ATOM 1016 SG CYS A 67 -1.073 1.013 -3.749 1.00 0.00 S ATOM 0 H CYS A 67 0.538 2.712 -5.734 1.00 0.00 H new ATOM 0 HA CYS A 67 -1.449 0.769 -6.475 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -1.245 3.232 -4.685 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -2.764 2.369 -4.813 1.00 0.00 H new ATOM 0 HG CYS A 67 -1.483 1.300 -2.549 1.00 0.00 H new ATOM 1021 N LYS A 68 -1.795 3.659 -7.898 1.00 0.00 N ATOM 1022 CA LYS A 68 -2.616 4.403 -8.906 1.00 0.00 C ATOM 1023 C LYS A 68 -3.915 4.889 -8.271 1.00 0.00 C ATOM 1024 O LYS A 68 -4.930 5.007 -8.932 1.00 0.00 O ATOM 1025 CB LYS A 68 -2.909 3.400 -10.034 1.00 0.00 C ATOM 1026 CG LYS A 68 -2.691 4.060 -11.395 1.00 0.00 C ATOM 1027 CD LYS A 68 -2.818 3.000 -12.490 1.00 0.00 C ATOM 1028 CE LYS A 68 -4.259 2.482 -12.535 1.00 0.00 C ATOM 1029 NZ LYS A 68 -4.288 1.515 -13.666 1.00 0.00 N ATOM 0 H LYS A 68 -0.893 4.085 -7.685 1.00 0.00 H new ATOM 0 HA LYS A 68 -2.093 5.282 -9.282 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -2.260 2.530 -9.935 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -3.936 3.042 -9.955 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -3.424 4.852 -11.551 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -1.706 4.525 -11.434 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -2.543 3.424 -13.455 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -2.130 2.177 -12.296 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -4.534 2.000 -11.597 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -4.966 3.296 -12.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -5.245 1.118 -13.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -4.029 2.003 -14.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -3.611 0.747 -13.484 1.00 0.00 H new ATOM 1043 N MET A 69 -3.891 5.177 -6.995 1.00 0.00 N ATOM 1044 CA MET A 69 -5.132 5.663 -6.321 1.00 0.00 C ATOM 1045 C MET A 69 -4.812 6.787 -5.322 1.00 0.00 C ATOM 1046 O MET A 69 -3.728 6.835 -4.775 1.00 0.00 O ATOM 1047 CB MET A 69 -5.705 4.438 -5.611 1.00 0.00 C ATOM 1048 CG MET A 69 -6.666 3.720 -6.562 1.00 0.00 C ATOM 1049 SD MET A 69 -7.455 2.335 -5.709 1.00 0.00 S ATOM 1050 CE MET A 69 -8.826 2.116 -6.869 1.00 0.00 C ATOM 0 H MET A 69 -3.071 5.097 -6.394 1.00 0.00 H new ATOM 0 HA MET A 69 -5.842 6.087 -7.031 1.00 0.00 H new ATOM 0 HB2 MET A 69 -4.901 3.767 -5.309 1.00 0.00 H new ATOM 0 HB3 MET A 69 -6.227 4.738 -4.703 1.00 0.00 H new ATOM 0 HG2 MET A 69 -7.424 4.416 -6.921 1.00 0.00 H new ATOM 0 HG3 MET A 69 -6.124 3.359 -7.436 1.00 0.00 H new ATOM 0 HE1 MET A 69 -9.459 1.294 -6.534 1.00 0.00 H new ATOM 0 HE2 MET A 69 -9.415 3.032 -6.914 1.00 0.00 H new ATOM 0 HE3 MET A 69 -8.432 1.889 -7.860 1.00 0.00 H new ATOM 1060 N PRO A 70 -5.769 7.673 -5.129 1.00 0.00 N ATOM 1061 CA PRO A 70 -5.573 8.816 -4.204 1.00 0.00 C ATOM 1062 C PRO A 70 -5.741 8.380 -2.747 1.00 0.00 C ATOM 1063 O PRO A 70 -6.353 7.371 -2.459 1.00 0.00 O ATOM 1064 CB PRO A 70 -6.676 9.791 -4.603 1.00 0.00 C ATOM 1065 CG PRO A 70 -7.753 8.950 -5.215 1.00 0.00 C ATOM 1066 CD PRO A 70 -7.110 7.692 -5.740 1.00 0.00 C ATOM 0 HA PRO A 70 -4.574 9.247 -4.273 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -7.049 10.337 -3.736 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -6.307 10.532 -5.312 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -8.517 8.709 -4.475 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -8.249 9.491 -6.021 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -7.684 6.808 -5.462 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -7.049 7.703 -6.828 1.00 0.00 H new ATOM 1074 N LEU A 71 -5.212 9.149 -1.827 1.00 0.00 N ATOM 1075 CA LEU A 71 -5.353 8.799 -0.384 1.00 0.00 C ATOM 1076 C LEU A 71 -6.302 9.798 0.295 1.00 0.00 C ATOM 1077 O LEU A 71 -5.859 10.754 0.900 1.00 0.00 O ATOM 1078 CB LEU A 71 -3.937 8.903 0.194 1.00 0.00 C ATOM 1079 CG LEU A 71 -3.319 7.504 0.338 1.00 0.00 C ATOM 1080 CD1 LEU A 71 -4.144 6.671 1.321 1.00 0.00 C ATOM 1081 CD2 LEU A 71 -3.285 6.799 -1.026 1.00 0.00 C ATOM 0 H LEU A 71 -4.689 10.004 -2.016 1.00 0.00 H new ATOM 0 HA LEU A 71 -5.771 7.804 -0.229 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -3.315 9.518 -0.456 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -3.968 9.397 1.165 1.00 0.00 H new ATOM 0 HG LEU A 71 -2.301 7.607 0.714 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -3.701 5.680 1.419 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -4.155 7.162 2.294 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -5.165 6.577 0.951 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -2.845 5.808 -0.913 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -4.300 6.703 -1.412 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -2.686 7.384 -1.723 1.00 0.00 H new