USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 410 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 Single : A 25 THR OG1 : rot 180:sc= -0.0225 USER MOD Single : A 28 GLN : amide:sc= -1.43 X(o=-1.4,f=-1.9) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -169:sc= -0.148 (180deg=-0.504) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 HIS : no HD1:sc= -10.1! C(o=-10!,f=-13!) USER MOD Single : A 53 GLN : amide:sc= -0.0105 X(o=-0.01,f=0) USER MOD Single : A 55 CYS SG : rot 180:sc= -0.011 USER MOD Single : A 58 THR OG1 : rot -170:sc= -0.327 USER MOD Single : A 63 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 MET CE :methyl -158:sc= -4.22! (180deg=-5.33!) USER MOD Single : A 70 HIS : no HD1:sc= 0 X(o=0,f=-0.0016) USER MOD Single : A 71 ASN : amide:sc= -0.185 X(o=-0.19,f=0) USER MOD Single : A 72 ASN : amide:sc= 0.463 K(o=0.46,f=-1) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 326 N THR A 25 3.404 -5.835 -1.305 1.00 0.00 N ATOM 327 CA THR A 25 2.802 -6.396 -0.108 1.00 0.00 C ATOM 328 C THR A 25 2.133 -5.297 0.719 1.00 0.00 C ATOM 329 O THR A 25 2.530 -4.135 0.651 1.00 0.00 O ATOM 330 CB THR A 25 3.890 -7.154 0.657 1.00 0.00 C ATOM 331 OG1 THR A 25 3.215 -7.668 1.802 1.00 0.00 O ATOM 332 CG2 THR A 25 4.954 -6.221 1.239 1.00 0.00 C ATOM 0 HA THR A 25 2.008 -7.100 -0.358 1.00 0.00 H new ATOM 0 HB THR A 25 4.365 -7.876 -0.007 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.846 -8.175 2.354 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.702 -6.809 1.771 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.434 -5.668 0.432 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.485 -5.520 1.929 1.00 0.00 H new ATOM 340 N ALA A 26 1.127 -5.703 1.480 1.00 0.00 N ATOM 341 CA ALA A 26 0.399 -4.767 2.319 1.00 0.00 C ATOM 342 C ALA A 26 1.381 -3.769 2.936 1.00 0.00 C ATOM 343 O ALA A 26 1.254 -2.562 2.734 1.00 0.00 O ATOM 344 CB ALA A 26 -0.391 -5.538 3.379 1.00 0.00 C ATOM 0 H ALA A 26 0.799 -6.667 1.533 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.318 -4.200 1.726 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.937 -4.835 4.008 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.096 -6.211 2.890 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.296 -6.118 3.995 1.00 0.00 H new ATOM 350 N GLU A 27 2.339 -4.310 3.674 1.00 0.00 N ATOM 351 CA GLU A 27 3.342 -3.482 4.322 1.00 0.00 C ATOM 352 C GLU A 27 3.747 -2.325 3.406 1.00 0.00 C ATOM 353 O GLU A 27 3.593 -1.159 3.768 1.00 0.00 O ATOM 354 CB GLU A 27 4.562 -4.313 4.725 1.00 0.00 C ATOM 355 CG GLU A 27 5.051 -3.926 6.122 1.00 0.00 C ATOM 356 CD GLU A 27 6.436 -4.514 6.400 1.00 0.00 C ATOM 357 OE1 GLU A 27 7.241 -4.547 5.444 1.00 0.00 O ATOM 358 OE2 GLU A 27 6.659 -4.916 7.562 1.00 0.00 O ATOM 0 H GLU A 27 2.442 -5.312 3.838 1.00 0.00 H new ATOM 0 HA GLU A 27 2.909 -3.066 5.232 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.307 -5.373 4.705 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.363 -4.164 4.001 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.088 -2.840 6.210 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.344 -4.283 6.871 1.00 0.00 H new ATOM 365 N GLN A 28 4.256 -2.687 2.237 1.00 0.00 N ATOM 366 CA GLN A 28 4.683 -1.693 1.267 1.00 0.00 C ATOM 367 C GLN A 28 3.579 -0.657 1.047 1.00 0.00 C ATOM 368 O GLN A 28 3.795 0.537 1.249 1.00 0.00 O ATOM 369 CB GLN A 28 5.086 -2.354 -0.053 1.00 0.00 C ATOM 370 CG GLN A 28 6.559 -2.091 -0.371 1.00 0.00 C ATOM 371 CD GLN A 28 6.983 -2.817 -1.649 1.00 0.00 C ATOM 372 OE1 GLN A 28 6.271 -2.851 -2.639 1.00 0.00 O ATOM 373 NE2 GLN A 28 8.178 -3.395 -1.572 1.00 0.00 N ATOM 0 H GLN A 28 4.382 -3.655 1.940 1.00 0.00 H new ATOM 0 HA GLN A 28 5.560 -1.181 1.662 1.00 0.00 H new ATOM 0 HB2 GLN A 28 4.909 -3.428 0.005 1.00 0.00 H new ATOM 0 HB3 GLN A 28 4.462 -1.971 -0.861 1.00 0.00 H new ATOM 0 HG2 GLN A 28 6.724 -1.020 -0.485 1.00 0.00 H new ATOM 0 HG3 GLN A 28 7.179 -2.422 0.462 1.00 0.00 H new ATOM 0 HE21 GLN A 28 8.723 -3.328 -0.712 1.00 0.00 H new ATOM 0 HE22 GLN A 28 8.550 -3.906 -2.373 1.00 0.00 H new ATOM 382 N LYS A 29 2.421 -1.151 0.636 1.00 0.00 N ATOM 383 CA LYS A 29 1.283 -0.283 0.387 1.00 0.00 C ATOM 384 C LYS A 29 1.027 0.584 1.622 1.00 0.00 C ATOM 385 O LYS A 29 0.925 1.805 1.518 1.00 0.00 O ATOM 386 CB LYS A 29 0.068 -1.104 -0.050 1.00 0.00 C ATOM 387 CG LYS A 29 0.415 -2.007 -1.236 1.00 0.00 C ATOM 388 CD LYS A 29 -0.080 -3.435 -0.999 1.00 0.00 C ATOM 389 CE LYS A 29 -1.596 -3.464 -0.794 1.00 0.00 C ATOM 390 NZ LYS A 29 -2.241 -4.318 -1.817 1.00 0.00 N ATOM 0 H LYS A 29 2.246 -2.142 0.469 1.00 0.00 H new ATOM 0 HA LYS A 29 1.495 0.395 -0.440 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.284 -1.712 0.784 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -0.748 -0.435 -0.324 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -0.035 -1.608 -2.145 1.00 0.00 H new ATOM 0 HG3 LYS A 29 1.494 -2.013 -1.390 1.00 0.00 H new ATOM 0 HD2 LYS A 29 0.187 -4.062 -1.850 1.00 0.00 H new ATOM 0 HD3 LYS A 29 0.417 -3.855 -0.125 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -1.827 -3.842 0.202 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -1.996 -2.452 -0.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -3.270 -4.327 -1.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -2.035 -3.941 -2.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -1.872 -5.287 -1.743 1.00 0.00 H new ATOM 404 N GLU A 30 0.932 -0.083 2.763 1.00 0.00 N ATOM 405 CA GLU A 30 0.691 0.611 4.017 1.00 0.00 C ATOM 406 C GLU A 30 1.761 1.680 4.247 1.00 0.00 C ATOM 407 O GLU A 30 1.442 2.856 4.413 1.00 0.00 O ATOM 408 CB GLU A 30 0.639 -0.373 5.187 1.00 0.00 C ATOM 409 CG GLU A 30 -0.518 -1.361 5.022 1.00 0.00 C ATOM 410 CD GLU A 30 -0.900 -1.987 6.365 1.00 0.00 C ATOM 411 OE1 GLU A 30 -1.408 -1.230 7.220 1.00 0.00 O ATOM 412 OE2 GLU A 30 -0.676 -3.209 6.505 1.00 0.00 O ATOM 0 H GLU A 30 1.017 -1.096 2.845 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.279 1.104 3.956 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.581 -0.918 5.251 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.524 0.175 6.122 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.381 -0.848 4.597 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.235 -2.144 4.319 1.00 0.00 H new ATOM 419 N LYS A 31 3.008 1.233 4.248 1.00 0.00 N ATOM 420 CA LYS A 31 4.127 2.136 4.455 1.00 0.00 C ATOM 421 C LYS A 31 3.962 3.360 3.551 1.00 0.00 C ATOM 422 O LYS A 31 4.051 4.495 4.016 1.00 0.00 O ATOM 423 CB LYS A 31 5.453 1.400 4.257 1.00 0.00 C ATOM 424 CG LYS A 31 6.025 0.931 5.597 1.00 0.00 C ATOM 425 CD LYS A 31 6.022 -0.596 5.689 1.00 0.00 C ATOM 426 CE LYS A 31 7.448 -1.144 5.758 1.00 0.00 C ATOM 427 NZ LYS A 31 7.818 -1.452 7.158 1.00 0.00 N ATOM 0 H LYS A 31 3.268 0.257 4.109 1.00 0.00 H new ATOM 0 HA LYS A 31 4.140 2.497 5.483 1.00 0.00 H new ATOM 0 HB2 LYS A 31 5.303 0.542 3.601 1.00 0.00 H new ATOM 0 HB3 LYS A 31 6.168 2.058 3.762 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.043 1.304 5.713 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.437 1.349 6.414 1.00 0.00 H new ATOM 0 HD2 LYS A 31 5.465 -0.910 6.572 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.509 -1.015 4.823 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.528 -2.044 5.148 1.00 0.00 H new ATOM 0 HE3 LYS A 31 8.144 -0.415 5.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.789 -1.823 7.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 7.761 -0.586 7.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 7.164 -2.164 7.541 1.00 0.00 H new ATOM 441 N MET A 32 3.726 3.087 2.276 1.00 0.00 N ATOM 442 CA MET A 32 3.548 4.151 1.303 1.00 0.00 C ATOM 443 C MET A 32 2.372 5.052 1.685 1.00 0.00 C ATOM 444 O MET A 32 2.503 6.275 1.706 1.00 0.00 O ATOM 445 CB MET A 32 3.298 3.544 -0.079 1.00 0.00 C ATOM 446 CG MET A 32 4.571 2.901 -0.633 1.00 0.00 C ATOM 447 SD MET A 32 4.586 3.012 -2.414 1.00 0.00 S ATOM 448 CE MET A 32 4.111 1.344 -2.833 1.00 0.00 C ATOM 0 H MET A 32 3.654 2.144 1.894 1.00 0.00 H new ATOM 0 HA MET A 32 4.455 4.756 1.285 1.00 0.00 H new ATOM 0 HB2 MET A 32 2.507 2.797 -0.014 1.00 0.00 H new ATOM 0 HB3 MET A 32 2.950 4.318 -0.763 1.00 0.00 H new ATOM 0 HG2 MET A 32 5.449 3.400 -0.222 1.00 0.00 H new ATOM 0 HG3 MET A 32 4.624 1.857 -0.325 1.00 0.00 H new ATOM 0 HE1 MET A 32 4.259 1.181 -3.901 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.723 0.639 -2.270 1.00 0.00 H new ATOM 0 HE3 MET A 32 3.061 1.192 -2.585 1.00 0.00 H new ATOM 458 N LEU A 33 1.249 4.413 1.978 1.00 0.00 N ATOM 459 CA LEU A 33 0.050 5.141 2.358 1.00 0.00 C ATOM 460 C LEU A 33 0.424 6.251 3.342 1.00 0.00 C ATOM 461 O LEU A 33 -0.034 7.385 3.207 1.00 0.00 O ATOM 462 CB LEU A 33 -1.014 4.180 2.891 1.00 0.00 C ATOM 463 CG LEU A 33 -2.116 3.786 1.905 1.00 0.00 C ATOM 464 CD1 LEU A 33 -3.203 4.861 1.839 1.00 0.00 C ATOM 465 CD2 LEU A 33 -1.532 3.476 0.525 1.00 0.00 C ATOM 0 H LEU A 33 1.144 3.399 1.960 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.396 5.622 1.487 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.517 3.272 3.232 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.481 4.635 3.765 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.588 2.873 2.268 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -3.974 4.556 1.131 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -3.647 4.990 2.826 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -2.763 5.804 1.513 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -2.336 3.199 -0.157 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.018 4.357 0.141 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.825 2.651 0.606 1.00 0.00 H new ATOM 477 N ALA A 34 1.252 5.887 4.310 1.00 0.00 N ATOM 478 CA ALA A 34 1.692 6.838 5.316 1.00 0.00 C ATOM 479 C ALA A 34 2.841 7.676 4.751 1.00 0.00 C ATOM 480 O ALA A 34 2.753 8.902 4.699 1.00 0.00 O ATOM 481 CB ALA A 34 2.088 6.088 6.589 1.00 0.00 C ATOM 0 H ALA A 34 1.630 4.946 4.419 1.00 0.00 H new ATOM 0 HA ALA A 34 0.884 7.521 5.578 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.418 6.802 7.344 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.229 5.532 6.966 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.899 5.395 6.366 1.00 0.00 H new ATOM 487 N PHE A 35 3.893 6.981 4.344 1.00 0.00 N ATOM 488 CA PHE A 35 5.058 7.646 3.785 1.00 0.00 C ATOM 489 C PHE A 35 4.646 8.840 2.921 1.00 0.00 C ATOM 490 O PHE A 35 5.180 9.937 3.078 1.00 0.00 O ATOM 491 CB PHE A 35 5.779 6.621 2.907 1.00 0.00 C ATOM 492 CG PHE A 35 7.202 7.028 2.517 1.00 0.00 C ATOM 493 CD1 PHE A 35 8.180 7.068 3.460 1.00 0.00 C ATOM 494 CD2 PHE A 35 7.488 7.348 1.226 1.00 0.00 C ATOM 495 CE1 PHE A 35 9.500 7.446 3.098 1.00 0.00 C ATOM 496 CE2 PHE A 35 8.808 7.725 0.864 1.00 0.00 C ATOM 497 CZ PHE A 35 9.786 7.766 1.808 1.00 0.00 C ATOM 0 H PHE A 35 3.963 5.964 4.390 1.00 0.00 H new ATOM 0 HA PHE A 35 5.696 8.016 4.587 1.00 0.00 H new ATOM 0 HB2 PHE A 35 5.816 5.668 3.435 1.00 0.00 H new ATOM 0 HB3 PHE A 35 5.196 6.461 2.000 1.00 0.00 H new ATOM 0 HD1 PHE A 35 7.953 6.812 4.484 1.00 0.00 H new ATOM 0 HD2 PHE A 35 6.711 7.315 0.477 1.00 0.00 H new ATOM 0 HE1 PHE A 35 10.277 7.479 3.848 1.00 0.00 H new ATOM 0 HE2 PHE A 35 9.035 7.979 -0.161 1.00 0.00 H new ATOM 0 HZ PHE A 35 10.790 8.053 1.533 1.00 0.00 H new ATOM 507 N ALA A 36 3.701 8.586 2.029 1.00 0.00 N ATOM 508 CA ALA A 36 3.212 9.626 1.140 1.00 0.00 C ATOM 509 C ALA A 36 2.548 10.728 1.969 1.00 0.00 C ATOM 510 O ALA A 36 2.986 11.877 1.945 1.00 0.00 O ATOM 511 CB ALA A 36 2.258 9.014 0.113 1.00 0.00 C ATOM 0 H ALA A 36 3.260 7.675 1.902 1.00 0.00 H new ATOM 0 HA ALA A 36 4.036 10.079 0.589 1.00 0.00 H new ATOM 0 HB1 ALA A 36 1.891 9.795 -0.554 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.786 8.258 -0.469 1.00 0.00 H new ATOM 0 HB3 ALA A 36 1.416 8.552 0.629 1.00 0.00 H new ATOM 517 N GLU A 37 1.501 10.338 2.682 1.00 0.00 N ATOM 518 CA GLU A 37 0.772 11.278 3.516 1.00 0.00 C ATOM 519 C GLU A 37 1.745 12.221 4.228 1.00 0.00 C ATOM 520 O GLU A 37 1.424 13.384 4.468 1.00 0.00 O ATOM 521 CB GLU A 37 -0.116 10.544 4.523 1.00 0.00 C ATOM 522 CG GLU A 37 -1.562 10.473 4.029 1.00 0.00 C ATOM 523 CD GLU A 37 -2.176 11.871 3.929 1.00 0.00 C ATOM 524 OE1 GLU A 37 -1.738 12.741 4.712 1.00 0.00 O ATOM 525 OE2 GLU A 37 -3.071 12.037 3.072 1.00 0.00 O ATOM 0 H GLU A 37 1.141 9.384 2.699 1.00 0.00 H new ATOM 0 HA GLU A 37 0.122 11.874 2.875 1.00 0.00 H new ATOM 0 HB2 GLU A 37 0.267 9.536 4.684 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -0.081 11.056 5.485 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -1.594 9.987 3.054 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.153 9.860 4.710 1.00 0.00 H new ATOM 532 N ARG A 38 2.913 11.683 4.547 1.00 0.00 N ATOM 533 CA ARG A 38 3.934 12.462 5.227 1.00 0.00 C ATOM 534 C ARG A 38 4.576 13.457 4.258 1.00 0.00 C ATOM 535 O ARG A 38 4.677 14.645 4.559 1.00 0.00 O ATOM 536 CB ARG A 38 5.021 11.556 5.810 1.00 0.00 C ATOM 537 CG ARG A 38 4.431 10.223 6.276 1.00 0.00 C ATOM 538 CD ARG A 38 4.951 9.849 7.665 1.00 0.00 C ATOM 539 NE ARG A 38 4.816 11.002 8.584 1.00 0.00 N ATOM 540 CZ ARG A 38 5.368 11.060 9.803 1.00 0.00 C ATOM 541 NH1 ARG A 38 6.097 10.031 10.258 1.00 0.00 N ATOM 542 NH2 ARG A 38 5.192 12.146 10.567 1.00 0.00 N ATOM 0 H ARG A 38 3.175 10.718 4.347 1.00 0.00 H new ATOM 0 HA ARG A 38 3.451 13.002 6.041 1.00 0.00 H new ATOM 0 HB2 ARG A 38 5.790 11.375 5.059 1.00 0.00 H new ATOM 0 HB3 ARG A 38 5.506 12.056 6.648 1.00 0.00 H new ATOM 0 HG2 ARG A 38 3.343 10.290 6.297 1.00 0.00 H new ATOM 0 HG3 ARG A 38 4.688 9.439 5.564 1.00 0.00 H new ATOM 0 HD2 ARG A 38 4.394 8.997 8.054 1.00 0.00 H new ATOM 0 HD3 ARG A 38 5.996 9.545 7.601 1.00 0.00 H new ATOM 0 HE ARG A 38 4.268 11.803 8.269 1.00 0.00 H new ATOM 0 HH11 ARG A 38 6.231 9.204 9.676 1.00 0.00 H new ATOM 0 HH12 ARG A 38 6.517 10.075 11.186 1.00 0.00 H new ATOM 0 HH21 ARG A 38 4.638 12.929 10.221 1.00 0.00 H new ATOM 0 HH22 ARG A 38 5.612 12.190 11.495 1.00 0.00 H new ATOM 556 N LEU A 39 4.994 12.935 3.114 1.00 0.00 N ATOM 557 CA LEU A 39 5.623 13.762 2.099 1.00 0.00 C ATOM 558 C LEU A 39 4.558 14.624 1.417 1.00 0.00 C ATOM 559 O LEU A 39 4.883 15.510 0.629 1.00 0.00 O ATOM 560 CB LEU A 39 6.430 12.898 1.127 1.00 0.00 C ATOM 561 CG LEU A 39 7.178 11.715 1.744 1.00 0.00 C ATOM 562 CD1 LEU A 39 6.916 10.430 0.958 1.00 0.00 C ATOM 563 CD2 LEU A 39 8.673 12.016 1.869 1.00 0.00 C ATOM 0 H LEU A 39 4.909 11.949 2.868 1.00 0.00 H new ATOM 0 HA LEU A 39 6.341 14.443 2.555 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.753 12.516 0.363 1.00 0.00 H new ATOM 0 HB3 LEU A 39 7.154 13.536 0.620 1.00 0.00 H new ATOM 0 HG LEU A 39 6.796 11.558 2.753 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.460 9.605 1.418 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.848 10.210 0.966 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.253 10.558 -0.071 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.181 11.159 2.310 1.00 0.00 H new ATOM 0 HD22 LEU A 39 9.088 12.214 0.881 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.816 12.890 2.505 1.00 0.00 H new ATOM 575 N GLY A 40 3.308 14.332 1.745 1.00 0.00 N ATOM 576 CA GLY A 40 2.193 15.069 1.174 1.00 0.00 C ATOM 577 C GLY A 40 1.885 14.585 -0.244 1.00 0.00 C ATOM 578 O GLY A 40 1.350 15.336 -1.058 1.00 0.00 O ATOM 0 H GLY A 40 3.043 13.595 2.399 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.311 14.947 1.803 1.00 0.00 H new ATOM 0 HA3 GLY A 40 2.427 16.133 1.156 1.00 0.00 H new ATOM 582 N TRP A 41 2.235 13.332 -0.497 1.00 0.00 N ATOM 583 CA TRP A 41 2.002 12.739 -1.802 1.00 0.00 C ATOM 584 C TRP A 41 2.891 13.462 -2.816 1.00 0.00 C ATOM 585 O TRP A 41 2.550 13.552 -3.994 1.00 0.00 O ATOM 586 CB TRP A 41 0.518 12.785 -2.169 1.00 0.00 C ATOM 587 CG TRP A 41 -0.371 11.913 -1.280 1.00 0.00 C ATOM 588 CD1 TRP A 41 -1.111 12.291 -0.229 1.00 0.00 C ATOM 589 CD2 TRP A 41 -0.584 10.491 -1.408 1.00 0.00 C ATOM 590 NE1 TRP A 41 -1.783 11.222 0.328 1.00 0.00 N ATOM 591 CE2 TRP A 41 -1.452 10.092 -0.413 1.00 0.00 C ATOM 592 CE3 TRP A 41 -0.060 9.573 -2.335 1.00 0.00 C ATOM 593 CZ2 TRP A 41 -1.873 8.767 -0.248 1.00 0.00 C ATOM 594 CZ3 TRP A 41 -0.491 8.253 -2.157 1.00 0.00 C ATOM 595 CH2 TRP A 41 -1.364 7.835 -1.160 1.00 0.00 C ATOM 0 H TRP A 41 2.678 12.711 0.180 1.00 0.00 H new ATOM 0 HA TRP A 41 2.268 11.682 -1.797 1.00 0.00 H new ATOM 0 HB2 TRP A 41 0.172 13.817 -2.111 1.00 0.00 H new ATOM 0 HB3 TRP A 41 0.401 12.468 -3.205 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -1.174 13.305 0.137 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -2.407 11.254 1.134 1.00 0.00 H new ATOM 0 HE3 TRP A 41 0.621 9.863 -3.122 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -2.553 8.480 0.540 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -0.119 7.507 -2.843 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -1.649 6.796 -1.089 1.00 0.00 H new ATOM 606 N ARG A 42 4.015 13.960 -2.320 1.00 0.00 N ATOM 607 CA ARG A 42 4.956 14.672 -3.168 1.00 0.00 C ATOM 608 C ARG A 42 6.391 14.409 -2.706 1.00 0.00 C ATOM 609 O ARG A 42 6.659 14.341 -1.508 1.00 0.00 O ATOM 610 CB ARG A 42 4.688 16.178 -3.143 1.00 0.00 C ATOM 611 CG ARG A 42 4.832 16.738 -1.726 1.00 0.00 C ATOM 612 CD ARG A 42 4.964 18.262 -1.749 1.00 0.00 C ATOM 613 NE ARG A 42 4.887 18.798 -0.372 1.00 0.00 N ATOM 614 CZ ARG A 42 5.113 20.079 -0.050 1.00 0.00 C ATOM 615 NH1 ARG A 42 5.431 20.963 -1.005 1.00 0.00 N ATOM 616 NH2 ARG A 42 5.020 20.475 1.226 1.00 0.00 N ATOM 0 H ARG A 42 4.295 13.884 -1.342 1.00 0.00 H new ATOM 0 HA ARG A 42 4.826 14.308 -4.187 1.00 0.00 H new ATOM 0 HB2 ARG A 42 5.384 16.686 -3.811 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.684 16.378 -3.517 1.00 0.00 H new ATOM 0 HG2 ARG A 42 3.966 16.454 -1.129 1.00 0.00 H new ATOM 0 HG3 ARG A 42 5.707 16.301 -1.246 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.912 18.546 -2.206 1.00 0.00 H new ATOM 0 HD3 ARG A 42 4.173 18.695 -2.361 1.00 0.00 H new ATOM 0 HE ARG A 42 4.647 18.152 0.380 1.00 0.00 H new ATOM 0 HH11 ARG A 42 5.501 20.661 -1.977 1.00 0.00 H new ATOM 0 HH12 ARG A 42 5.603 21.938 -0.760 1.00 0.00 H new ATOM 0 HH21 ARG A 42 4.777 19.802 1.953 1.00 0.00 H new ATOM 0 HH22 ARG A 42 5.192 21.450 1.471 1.00 0.00 H new ATOM 630 N ILE A 43 7.275 14.267 -3.682 1.00 0.00 N ATOM 631 CA ILE A 43 8.676 14.012 -3.392 1.00 0.00 C ATOM 632 C ILE A 43 9.524 15.159 -3.946 1.00 0.00 C ATOM 633 O ILE A 43 9.428 15.492 -5.126 1.00 0.00 O ATOM 634 CB ILE A 43 9.089 12.634 -3.912 1.00 0.00 C ATOM 635 CG1 ILE A 43 8.411 11.520 -3.113 1.00 0.00 C ATOM 636 CG2 ILE A 43 10.612 12.486 -3.923 1.00 0.00 C ATOM 637 CD1 ILE A 43 8.686 10.151 -3.738 1.00 0.00 C ATOM 0 H ILE A 43 7.049 14.324 -4.675 1.00 0.00 H new ATOM 0 HA ILE A 43 8.843 13.983 -2.315 1.00 0.00 H new ATOM 0 HB ILE A 43 8.749 12.543 -4.944 1.00 0.00 H new ATOM 0 HG12 ILE A 43 8.773 11.533 -2.085 1.00 0.00 H new ATOM 0 HG13 ILE A 43 7.336 11.697 -3.075 1.00 0.00 H new ATOM 0 HG21 ILE A 43 10.879 11.498 -4.297 1.00 0.00 H new ATOM 0 HG22 ILE A 43 11.047 13.248 -4.570 1.00 0.00 H new ATOM 0 HG23 ILE A 43 10.997 12.607 -2.910 1.00 0.00 H new ATOM 0 HD11 ILE A 43 8.192 9.377 -3.150 1.00 0.00 H new ATOM 0 HD12 ILE A 43 8.302 10.133 -4.758 1.00 0.00 H new ATOM 0 HD13 ILE A 43 9.760 9.967 -3.752 1.00 0.00 H new ATOM 649 N GLN A 44 10.335 15.731 -3.068 1.00 0.00 N ATOM 650 CA GLN A 44 11.199 16.833 -3.455 1.00 0.00 C ATOM 651 C GLN A 44 12.661 16.487 -3.166 1.00 0.00 C ATOM 652 O GLN A 44 12.970 15.366 -2.766 1.00 0.00 O ATOM 653 CB GLN A 44 10.791 18.125 -2.744 1.00 0.00 C ATOM 654 CG GLN A 44 9.556 18.746 -3.401 1.00 0.00 C ATOM 655 CD GLN A 44 9.676 20.270 -3.464 1.00 0.00 C ATOM 656 OE1 GLN A 44 10.231 20.837 -4.391 1.00 0.00 O ATOM 657 NE2 GLN A 44 9.128 20.899 -2.428 1.00 0.00 N ATOM 0 H GLN A 44 10.412 15.452 -2.090 1.00 0.00 H new ATOM 0 HA GLN A 44 11.089 16.996 -4.527 1.00 0.00 H new ATOM 0 HB2 GLN A 44 10.583 17.917 -1.695 1.00 0.00 H new ATOM 0 HB3 GLN A 44 11.617 18.835 -2.770 1.00 0.00 H new ATOM 0 HG2 GLN A 44 9.435 18.345 -4.407 1.00 0.00 H new ATOM 0 HG3 GLN A 44 8.664 18.471 -2.839 1.00 0.00 H new ATOM 0 HE21 GLN A 44 8.679 20.363 -1.685 1.00 0.00 H new ATOM 0 HE22 GLN A 44 9.157 21.917 -2.376 1.00 0.00 H new ATOM 666 N LYS A 45 13.522 17.471 -3.382 1.00 0.00 N ATOM 667 CA LYS A 45 14.945 17.285 -3.151 1.00 0.00 C ATOM 668 C LYS A 45 15.173 16.908 -1.686 1.00 0.00 C ATOM 669 O LYS A 45 16.078 16.134 -1.374 1.00 0.00 O ATOM 670 CB LYS A 45 15.726 18.522 -3.597 1.00 0.00 C ATOM 671 CG LYS A 45 15.713 19.600 -2.511 1.00 0.00 C ATOM 672 CD LYS A 45 16.925 19.462 -1.587 1.00 0.00 C ATOM 673 CE LYS A 45 16.953 20.585 -0.548 1.00 0.00 C ATOM 674 NZ LYS A 45 17.503 21.825 -1.139 1.00 0.00 N ATOM 0 H LYS A 45 13.262 18.399 -3.714 1.00 0.00 H new ATOM 0 HA LYS A 45 15.326 16.462 -3.756 1.00 0.00 H new ATOM 0 HB2 LYS A 45 16.755 18.244 -3.826 1.00 0.00 H new ATOM 0 HB3 LYS A 45 15.292 18.920 -4.514 1.00 0.00 H new ATOM 0 HG2 LYS A 45 15.714 20.587 -2.973 1.00 0.00 H new ATOM 0 HG3 LYS A 45 14.796 19.522 -1.927 1.00 0.00 H new ATOM 0 HD2 LYS A 45 16.894 18.496 -1.083 1.00 0.00 H new ATOM 0 HD3 LYS A 45 17.841 19.485 -2.177 1.00 0.00 H new ATOM 0 HE2 LYS A 45 15.945 20.769 -0.175 1.00 0.00 H new ATOM 0 HE3 LYS A 45 17.559 20.283 0.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 17.515 22.577 -0.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 18.472 21.650 -1.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 16.909 22.121 -1.940 1.00 0.00 H new ATOM 688 N HIS A 46 14.338 17.472 -0.825 1.00 0.00 N ATOM 689 CA HIS A 46 14.438 17.205 0.600 1.00 0.00 C ATOM 690 C HIS A 46 14.078 15.743 0.874 1.00 0.00 C ATOM 691 O HIS A 46 14.690 15.099 1.724 1.00 0.00 O ATOM 692 CB HIS A 46 13.580 18.187 1.398 1.00 0.00 C ATOM 693 CG HIS A 46 12.096 17.918 1.312 1.00 0.00 C ATOM 694 ND1 HIS A 46 11.266 18.572 0.419 1.00 0.00 N ATOM 695 CD2 HIS A 46 11.304 17.057 2.014 1.00 0.00 C ATOM 696 CE1 HIS A 46 10.032 18.120 0.586 1.00 0.00 C ATOM 697 NE2 HIS A 46 10.058 17.181 1.575 1.00 0.00 N ATOM 0 H HIS A 46 13.589 18.113 -1.087 1.00 0.00 H new ATOM 0 HA HIS A 46 15.465 17.358 0.932 1.00 0.00 H new ATOM 0 HB2 HIS A 46 13.885 18.153 2.444 1.00 0.00 H new ATOM 0 HB3 HIS A 46 13.777 19.198 1.041 1.00 0.00 H new ATOM 0 HD2 HIS A 46 11.635 16.388 2.795 1.00 0.00 H new ATOM 0 HE1 HIS A 46 9.159 18.439 0.036 1.00 0.00 H new ATOM 0 HE2 HIS A 46 9.252 16.660 1.920 1.00 0.00 H new ATOM 705 N ASP A 47 13.086 15.264 0.139 1.00 0.00 N ATOM 706 CA ASP A 47 12.637 13.890 0.292 1.00 0.00 C ATOM 707 C ASP A 47 13.520 12.972 -0.555 1.00 0.00 C ATOM 708 O ASP A 47 13.016 12.182 -1.351 1.00 0.00 O ATOM 709 CB ASP A 47 11.192 13.727 -0.184 1.00 0.00 C ATOM 710 CG ASP A 47 10.209 14.761 0.368 1.00 0.00 C ATOM 711 OD1 ASP A 47 9.885 14.651 1.570 1.00 0.00 O ATOM 712 OD2 ASP A 47 9.803 15.638 -0.424 1.00 0.00 O ATOM 0 H ASP A 47 12.580 15.802 -0.564 1.00 0.00 H new ATOM 0 HA ASP A 47 12.700 13.630 1.349 1.00 0.00 H new ATOM 0 HB2 ASP A 47 11.176 13.778 -1.273 1.00 0.00 H new ATOM 0 HB3 ASP A 47 10.844 12.732 0.094 1.00 0.00 H new ATOM 717 N ASP A 48 14.823 13.106 -0.353 1.00 0.00 N ATOM 718 CA ASP A 48 15.781 12.298 -1.088 1.00 0.00 C ATOM 719 C ASP A 48 16.152 11.070 -0.254 1.00 0.00 C ATOM 720 O ASP A 48 15.909 9.937 -0.667 1.00 0.00 O ATOM 721 CB ASP A 48 17.063 13.083 -1.369 1.00 0.00 C ATOM 722 CG ASP A 48 17.487 13.124 -2.839 1.00 0.00 C ATOM 723 OD1 ASP A 48 16.708 12.608 -3.669 1.00 0.00 O ATOM 724 OD2 ASP A 48 18.581 13.670 -3.099 1.00 0.00 O ATOM 0 H ASP A 48 15.237 13.762 0.309 1.00 0.00 H new ATOM 0 HA ASP A 48 15.322 12.007 -2.033 1.00 0.00 H new ATOM 0 HB2 ASP A 48 16.930 14.106 -1.016 1.00 0.00 H new ATOM 0 HB3 ASP A 48 17.873 12.647 -0.785 1.00 0.00 H new ATOM 729 N VAL A 49 16.735 11.337 0.906 1.00 0.00 N ATOM 730 CA VAL A 49 17.143 10.268 1.802 1.00 0.00 C ATOM 731 C VAL A 49 15.909 9.474 2.237 1.00 0.00 C ATOM 732 O VAL A 49 15.876 8.252 2.108 1.00 0.00 O ATOM 733 CB VAL A 49 17.929 10.845 2.981 1.00 0.00 C ATOM 734 CG1 VAL A 49 18.451 9.730 3.889 1.00 0.00 C ATOM 735 CG2 VAL A 49 19.072 11.737 2.494 1.00 0.00 C ATOM 0 H VAL A 49 16.934 12.278 1.246 1.00 0.00 H new ATOM 0 HA VAL A 49 17.812 9.575 1.291 1.00 0.00 H new ATOM 0 HB VAL A 49 17.249 11.463 3.567 1.00 0.00 H new ATOM 0 HG11 VAL A 49 19.006 10.167 4.719 1.00 0.00 H new ATOM 0 HG12 VAL A 49 17.611 9.154 4.277 1.00 0.00 H new ATOM 0 HG13 VAL A 49 19.108 9.074 3.318 1.00 0.00 H new ATOM 0 HG21 VAL A 49 19.614 12.134 3.352 1.00 0.00 H new ATOM 0 HG22 VAL A 49 19.751 11.152 1.874 1.00 0.00 H new ATOM 0 HG23 VAL A 49 18.666 12.562 1.908 1.00 0.00 H new ATOM 745 N ALA A 50 14.924 10.203 2.742 1.00 0.00 N ATOM 746 CA ALA A 50 13.692 9.582 3.197 1.00 0.00 C ATOM 747 C ALA A 50 13.222 8.566 2.153 1.00 0.00 C ATOM 748 O ALA A 50 12.692 7.513 2.502 1.00 0.00 O ATOM 749 CB ALA A 50 12.645 10.665 3.468 1.00 0.00 C ATOM 0 H ALA A 50 14.954 11.217 2.846 1.00 0.00 H new ATOM 0 HA ALA A 50 13.855 9.044 4.131 1.00 0.00 H new ATOM 0 HB1 ALA A 50 11.720 10.200 3.809 1.00 0.00 H new ATOM 0 HB2 ALA A 50 13.015 11.344 4.236 1.00 0.00 H new ATOM 0 HB3 ALA A 50 12.453 11.223 2.552 1.00 0.00 H new ATOM 755 N VAL A 51 13.435 8.919 0.894 1.00 0.00 N ATOM 756 CA VAL A 51 13.040 8.050 -0.203 1.00 0.00 C ATOM 757 C VAL A 51 13.956 6.825 -0.232 1.00 0.00 C ATOM 758 O VAL A 51 13.486 5.697 -0.373 1.00 0.00 O ATOM 759 CB VAL A 51 13.045 8.833 -1.517 1.00 0.00 C ATOM 760 CG1 VAL A 51 12.984 7.887 -2.718 1.00 0.00 C ATOM 761 CG2 VAL A 51 11.899 9.845 -1.557 1.00 0.00 C ATOM 0 H VAL A 51 13.875 9.794 0.609 1.00 0.00 H new ATOM 0 HA VAL A 51 12.021 7.690 -0.059 1.00 0.00 H new ATOM 0 HB VAL A 51 13.982 9.387 -1.574 1.00 0.00 H new ATOM 0 HG11 VAL A 51 12.989 8.469 -3.640 1.00 0.00 H new ATOM 0 HG12 VAL A 51 13.849 7.224 -2.703 1.00 0.00 H new ATOM 0 HG13 VAL A 51 12.071 7.294 -2.668 1.00 0.00 H new ATOM 0 HG21 VAL A 51 11.926 10.388 -2.502 1.00 0.00 H new ATOM 0 HG22 VAL A 51 10.948 9.321 -1.467 1.00 0.00 H new ATOM 0 HG23 VAL A 51 12.006 10.548 -0.731 1.00 0.00 H new ATOM 771 N GLU A 52 15.248 7.088 -0.098 1.00 0.00 N ATOM 772 CA GLU A 52 16.234 6.021 -0.107 1.00 0.00 C ATOM 773 C GLU A 52 16.045 5.113 1.109 1.00 0.00 C ATOM 774 O GLU A 52 16.194 3.896 1.009 1.00 0.00 O ATOM 775 CB GLU A 52 17.654 6.588 -0.153 1.00 0.00 C ATOM 776 CG GLU A 52 18.326 6.494 1.218 1.00 0.00 C ATOM 777 CD GLU A 52 19.671 7.225 1.221 1.00 0.00 C ATOM 778 OE1 GLU A 52 19.780 8.215 0.466 1.00 0.00 O ATOM 779 OE2 GLU A 52 20.559 6.776 1.978 1.00 0.00 O ATOM 0 H GLU A 52 15.635 8.025 0.017 1.00 0.00 H new ATOM 0 HA GLU A 52 16.087 5.424 -1.007 1.00 0.00 H new ATOM 0 HB2 GLU A 52 18.244 6.042 -0.889 1.00 0.00 H new ATOM 0 HB3 GLU A 52 17.624 7.628 -0.477 1.00 0.00 H new ATOM 0 HG2 GLU A 52 17.673 6.924 1.977 1.00 0.00 H new ATOM 0 HG3 GLU A 52 18.476 5.447 1.482 1.00 0.00 H new ATOM 786 N GLN A 53 15.719 5.739 2.230 1.00 0.00 N ATOM 787 CA GLN A 53 15.508 5.002 3.465 1.00 0.00 C ATOM 788 C GLN A 53 14.294 4.080 3.332 1.00 0.00 C ATOM 789 O GLN A 53 14.312 2.950 3.817 1.00 0.00 O ATOM 790 CB GLN A 53 15.346 5.954 4.651 1.00 0.00 C ATOM 791 CG GLN A 53 16.648 6.066 5.446 1.00 0.00 C ATOM 792 CD GLN A 53 16.403 5.823 6.937 1.00 0.00 C ATOM 793 OE1 GLN A 53 16.050 4.736 7.365 1.00 0.00 O ATOM 794 NE2 GLN A 53 16.609 6.892 7.701 1.00 0.00 N ATOM 0 H GLN A 53 15.596 6.748 2.309 1.00 0.00 H new ATOM 0 HA GLN A 53 16.388 4.387 3.653 1.00 0.00 H new ATOM 0 HB2 GLN A 53 15.049 6.940 4.293 1.00 0.00 H new ATOM 0 HB3 GLN A 53 14.548 5.597 5.302 1.00 0.00 H new ATOM 0 HG2 GLN A 53 17.371 5.342 5.070 1.00 0.00 H new ATOM 0 HG3 GLN A 53 17.082 7.055 5.302 1.00 0.00 H new ATOM 0 HE21 GLN A 53 16.904 7.772 7.278 1.00 0.00 H new ATOM 0 HE22 GLN A 53 16.472 6.832 8.710 1.00 0.00 H new ATOM 803 N PHE A 54 13.268 4.597 2.672 1.00 0.00 N ATOM 804 CA PHE A 54 12.048 3.835 2.469 1.00 0.00 C ATOM 805 C PHE A 54 12.309 2.603 1.600 1.00 0.00 C ATOM 806 O PHE A 54 11.913 1.493 1.955 1.00 0.00 O ATOM 807 CB PHE A 54 11.061 4.754 1.746 1.00 0.00 C ATOM 808 CG PHE A 54 9.619 4.243 1.748 1.00 0.00 C ATOM 809 CD1 PHE A 54 8.859 4.356 2.870 1.00 0.00 C ATOM 810 CD2 PHE A 54 9.096 3.676 0.628 1.00 0.00 C ATOM 811 CE1 PHE A 54 7.521 3.882 2.872 1.00 0.00 C ATOM 812 CE2 PHE A 54 7.758 3.202 0.629 1.00 0.00 C ATOM 813 CZ PHE A 54 6.998 3.315 1.752 1.00 0.00 C ATOM 0 H PHE A 54 13.257 5.535 2.271 1.00 0.00 H new ATOM 0 HA PHE A 54 11.659 3.494 3.428 1.00 0.00 H new ATOM 0 HB2 PHE A 54 11.087 5.738 2.214 1.00 0.00 H new ATOM 0 HB3 PHE A 54 11.389 4.882 0.714 1.00 0.00 H new ATOM 0 HD1 PHE A 54 9.274 4.806 3.760 1.00 0.00 H new ATOM 0 HD2 PHE A 54 9.699 3.586 -0.263 1.00 0.00 H new ATOM 0 HE1 PHE A 54 6.918 3.972 3.763 1.00 0.00 H new ATOM 0 HE2 PHE A 54 7.343 2.752 -0.261 1.00 0.00 H new ATOM 0 HZ PHE A 54 5.980 2.955 1.754 1.00 0.00 H new ATOM 823 N CYS A 55 12.974 2.839 0.479 1.00 0.00 N ATOM 824 CA CYS A 55 13.292 1.763 -0.444 1.00 0.00 C ATOM 825 C CYS A 55 14.156 0.738 0.294 1.00 0.00 C ATOM 826 O CYS A 55 13.885 -0.461 0.241 1.00 0.00 O ATOM 827 CB CYS A 55 13.980 2.285 -1.707 1.00 0.00 C ATOM 828 SG CYS A 55 14.709 0.892 -2.644 1.00 0.00 S ATOM 0 H CYS A 55 13.302 3.760 0.189 1.00 0.00 H new ATOM 0 HA CYS A 55 12.372 1.286 -0.782 1.00 0.00 H new ATOM 0 HB2 CYS A 55 13.260 2.816 -2.330 1.00 0.00 H new ATOM 0 HB3 CYS A 55 14.758 3.000 -1.438 1.00 0.00 H new ATOM 0 HG CYS A 55 15.289 1.346 -3.715 1.00 0.00 H new ATOM 834 N ALA A 56 15.179 1.248 0.965 1.00 0.00 N ATOM 835 CA ALA A 56 16.084 0.392 1.713 1.00 0.00 C ATOM 836 C ALA A 56 15.272 -0.535 2.620 1.00 0.00 C ATOM 837 O ALA A 56 15.749 -1.596 3.016 1.00 0.00 O ATOM 838 CB ALA A 56 17.073 1.256 2.498 1.00 0.00 C ATOM 0 H ALA A 56 15.401 2.243 1.006 1.00 0.00 H new ATOM 0 HA ALA A 56 16.664 -0.235 1.036 1.00 0.00 H new ATOM 0 HB1 ALA A 56 17.752 0.614 3.059 1.00 0.00 H new ATOM 0 HB2 ALA A 56 17.646 1.873 1.806 1.00 0.00 H new ATOM 0 HB3 ALA A 56 16.527 1.898 3.189 1.00 0.00 H new ATOM 844 N GLU A 57 14.057 -0.099 2.921 1.00 0.00 N ATOM 845 CA GLU A 57 13.174 -0.876 3.774 1.00 0.00 C ATOM 846 C GLU A 57 12.226 -1.724 2.923 1.00 0.00 C ATOM 847 O GLU A 57 12.376 -2.942 2.848 1.00 0.00 O ATOM 848 CB GLU A 57 12.392 0.032 4.726 1.00 0.00 C ATOM 849 CG GLU A 57 12.690 -0.318 6.185 1.00 0.00 C ATOM 850 CD GLU A 57 11.685 -1.340 6.720 1.00 0.00 C ATOM 851 OE1 GLU A 57 11.224 -2.164 5.901 1.00 0.00 O ATOM 852 OE2 GLU A 57 11.401 -1.274 7.935 1.00 0.00 O ATOM 0 H GLU A 57 13.664 0.782 2.589 1.00 0.00 H new ATOM 0 HA GLU A 57 13.783 -1.545 4.382 1.00 0.00 H new ATOM 0 HB2 GLU A 57 12.653 1.073 4.537 1.00 0.00 H new ATOM 0 HB3 GLU A 57 11.324 -0.069 4.535 1.00 0.00 H new ATOM 0 HG2 GLU A 57 13.700 -0.719 6.268 1.00 0.00 H new ATOM 0 HG3 GLU A 57 12.655 0.585 6.794 1.00 0.00 H new ATOM 859 N THR A 58 11.270 -1.045 2.304 1.00 0.00 N ATOM 860 CA THR A 58 10.298 -1.721 1.462 1.00 0.00 C ATOM 861 C THR A 58 10.981 -2.307 0.224 1.00 0.00 C ATOM 862 O THR A 58 10.841 -3.496 -0.062 1.00 0.00 O ATOM 863 CB THR A 58 9.188 -0.723 1.128 1.00 0.00 C ATOM 864 OG1 THR A 58 9.874 0.512 0.948 1.00 0.00 O ATOM 865 CG2 THR A 58 8.257 -0.464 2.315 1.00 0.00 C ATOM 0 H THR A 58 11.148 -0.034 2.369 1.00 0.00 H new ATOM 0 HA THR A 58 9.848 -2.569 1.979 1.00 0.00 H new ATOM 0 HB THR A 58 8.606 -1.096 0.285 1.00 0.00 H new ATOM 0 HG1 THR A 58 9.223 1.242 0.884 1.00 0.00 H new ATOM 0 HG21 THR A 58 7.487 0.251 2.025 1.00 0.00 H new ATOM 0 HG22 THR A 58 7.787 -1.399 2.620 1.00 0.00 H new ATOM 0 HG23 THR A 58 8.833 -0.059 3.147 1.00 0.00 H new ATOM 873 N GLY A 59 11.704 -1.447 -0.477 1.00 0.00 N ATOM 874 CA GLY A 59 12.409 -1.864 -1.677 1.00 0.00 C ATOM 875 C GLY A 59 11.766 -1.262 -2.928 1.00 0.00 C ATOM 876 O GLY A 59 12.123 -1.621 -4.048 1.00 0.00 O ATOM 0 H GLY A 59 11.817 -0.462 -0.237 1.00 0.00 H new ATOM 0 HA2 GLY A 59 13.453 -1.555 -1.616 1.00 0.00 H new ATOM 0 HA3 GLY A 59 12.402 -2.952 -1.748 1.00 0.00 H new ATOM 880 N VAL A 60 10.829 -0.355 -2.694 1.00 0.00 N ATOM 881 CA VAL A 60 10.133 0.301 -3.788 1.00 0.00 C ATOM 882 C VAL A 60 11.084 1.283 -4.475 1.00 0.00 C ATOM 883 O VAL A 60 11.900 1.927 -3.817 1.00 0.00 O ATOM 884 CB VAL A 60 8.856 0.968 -3.271 1.00 0.00 C ATOM 885 CG1 VAL A 60 8.148 1.737 -4.389 1.00 0.00 C ATOM 886 CG2 VAL A 60 7.920 -0.061 -2.635 1.00 0.00 C ATOM 0 H VAL A 60 10.536 -0.059 -1.763 1.00 0.00 H new ATOM 0 HA VAL A 60 9.823 -0.429 -4.536 1.00 0.00 H new ATOM 0 HB VAL A 60 9.140 1.684 -2.500 1.00 0.00 H new ATOM 0 HG11 VAL A 60 7.244 2.201 -3.995 1.00 0.00 H new ATOM 0 HG12 VAL A 60 8.813 2.509 -4.777 1.00 0.00 H new ATOM 0 HG13 VAL A 60 7.882 1.049 -5.192 1.00 0.00 H new ATOM 0 HG21 VAL A 60 7.020 0.439 -2.276 1.00 0.00 H new ATOM 0 HG22 VAL A 60 7.647 -0.812 -3.377 1.00 0.00 H new ATOM 0 HG23 VAL A 60 8.425 -0.544 -1.799 1.00 0.00 H new ATOM 896 N ARG A 61 10.946 1.368 -5.791 1.00 0.00 N ATOM 897 CA ARG A 61 11.783 2.261 -6.574 1.00 0.00 C ATOM 898 C ARG A 61 11.206 3.678 -6.560 1.00 0.00 C ATOM 899 O ARG A 61 10.008 3.866 -6.767 1.00 0.00 O ATOM 900 CB ARG A 61 11.898 1.778 -8.022 1.00 0.00 C ATOM 901 CG ARG A 61 12.648 0.447 -8.099 1.00 0.00 C ATOM 902 CD ARG A 61 13.420 0.328 -9.414 1.00 0.00 C ATOM 903 NE ARG A 61 14.470 -0.708 -9.292 1.00 0.00 N ATOM 904 CZ ARG A 61 15.169 -1.194 -10.326 1.00 0.00 C ATOM 905 NH1 ARG A 61 14.934 -0.742 -11.566 1.00 0.00 N ATOM 906 NH2 ARG A 61 16.104 -2.133 -10.121 1.00 0.00 N ATOM 0 H ARG A 61 10.268 0.833 -6.334 1.00 0.00 H new ATOM 0 HA ARG A 61 12.776 2.266 -6.124 1.00 0.00 H new ATOM 0 HB2 ARG A 61 10.902 1.664 -8.451 1.00 0.00 H new ATOM 0 HB3 ARG A 61 12.418 2.527 -8.619 1.00 0.00 H new ATOM 0 HG2 ARG A 61 13.338 0.365 -7.259 1.00 0.00 H new ATOM 0 HG3 ARG A 61 11.941 -0.378 -8.012 1.00 0.00 H new ATOM 0 HD2 ARG A 61 12.737 0.072 -10.224 1.00 0.00 H new ATOM 0 HD3 ARG A 61 13.871 1.287 -9.668 1.00 0.00 H new ATOM 0 HE ARG A 61 14.674 -1.075 -8.362 1.00 0.00 H new ATOM 0 HH11 ARG A 61 14.223 -0.028 -11.722 1.00 0.00 H new ATOM 0 HH12 ARG A 61 15.466 -1.112 -12.353 1.00 0.00 H new ATOM 0 HH21 ARG A 61 16.283 -2.477 -9.178 1.00 0.00 H new ATOM 0 HH22 ARG A 61 16.636 -2.503 -10.908 1.00 0.00 H new ATOM 920 N ARG A 62 12.085 4.638 -6.314 1.00 0.00 N ATOM 921 CA ARG A 62 11.679 6.032 -6.270 1.00 0.00 C ATOM 922 C ARG A 62 10.623 6.311 -7.343 1.00 0.00 C ATOM 923 O ARG A 62 9.592 6.918 -7.060 1.00 0.00 O ATOM 924 CB ARG A 62 12.874 6.962 -6.487 1.00 0.00 C ATOM 925 CG ARG A 62 12.433 8.427 -6.505 1.00 0.00 C ATOM 926 CD ARG A 62 13.136 9.197 -7.625 1.00 0.00 C ATOM 927 NE ARG A 62 12.136 9.727 -8.578 1.00 0.00 N ATOM 928 CZ ARG A 62 12.444 10.440 -9.671 1.00 0.00 C ATOM 929 NH1 ARG A 62 13.725 10.713 -9.954 1.00 0.00 N ATOM 930 NH2 ARG A 62 11.470 10.881 -10.479 1.00 0.00 N ATOM 0 H ARG A 62 13.078 4.478 -6.143 1.00 0.00 H new ATOM 0 HA ARG A 62 11.259 6.224 -5.282 1.00 0.00 H new ATOM 0 HB2 ARG A 62 13.607 6.809 -5.695 1.00 0.00 H new ATOM 0 HB3 ARG A 62 13.365 6.715 -7.428 1.00 0.00 H new ATOM 0 HG2 ARG A 62 11.353 8.484 -6.642 1.00 0.00 H new ATOM 0 HG3 ARG A 62 12.657 8.890 -5.544 1.00 0.00 H new ATOM 0 HD2 ARG A 62 13.719 10.016 -7.204 1.00 0.00 H new ATOM 0 HD3 ARG A 62 13.835 8.542 -8.145 1.00 0.00 H new ATOM 0 HE ARG A 62 11.151 9.538 -8.392 1.00 0.00 H new ATOM 0 HH11 ARG A 62 14.466 10.378 -9.338 1.00 0.00 H new ATOM 0 HH12 ARG A 62 13.959 11.255 -10.785 1.00 0.00 H new ATOM 0 HH21 ARG A 62 10.495 10.674 -10.262 1.00 0.00 H new ATOM 0 HH22 ARG A 62 11.704 11.423 -11.311 1.00 0.00 H new ATOM 944 N GLN A 63 10.918 5.854 -8.551 1.00 0.00 N ATOM 945 CA GLN A 63 10.008 6.046 -9.666 1.00 0.00 C ATOM 946 C GLN A 63 8.670 5.360 -9.385 1.00 0.00 C ATOM 947 O GLN A 63 7.610 5.949 -9.589 1.00 0.00 O ATOM 948 CB GLN A 63 10.622 5.535 -10.971 1.00 0.00 C ATOM 949 CG GLN A 63 10.358 4.038 -11.151 1.00 0.00 C ATOM 950 CD GLN A 63 10.960 3.530 -12.463 1.00 0.00 C ATOM 951 OE1 GLN A 63 10.913 4.183 -13.492 1.00 0.00 O ATOM 952 NE2 GLN A 63 11.527 2.330 -12.369 1.00 0.00 N ATOM 0 H GLN A 63 11.775 5.351 -8.782 1.00 0.00 H new ATOM 0 HA GLN A 63 9.829 7.115 -9.781 1.00 0.00 H new ATOM 0 HB2 GLN A 63 10.204 6.086 -11.814 1.00 0.00 H new ATOM 0 HB3 GLN A 63 11.696 5.721 -10.969 1.00 0.00 H new ATOM 0 HG2 GLN A 63 10.784 3.486 -10.313 1.00 0.00 H new ATOM 0 HG3 GLN A 63 9.284 3.851 -11.143 1.00 0.00 H new ATOM 0 HE21 GLN A 63 11.532 1.837 -11.476 1.00 0.00 H new ATOM 0 HE22 GLN A 63 11.957 1.903 -13.190 1.00 0.00 H new ATOM 961 N VAL A 64 8.762 4.123 -8.919 1.00 0.00 N ATOM 962 CA VAL A 64 7.572 3.349 -8.607 1.00 0.00 C ATOM 963 C VAL A 64 6.831 4.010 -7.443 1.00 0.00 C ATOM 964 O VAL A 64 5.614 4.182 -7.495 1.00 0.00 O ATOM 965 CB VAL A 64 7.953 1.894 -8.325 1.00 0.00 C ATOM 966 CG1 VAL A 64 6.711 1.050 -8.030 1.00 0.00 C ATOM 967 CG2 VAL A 64 8.755 1.303 -9.485 1.00 0.00 C ATOM 0 H VAL A 64 9.643 3.637 -8.750 1.00 0.00 H new ATOM 0 HA VAL A 64 6.892 3.333 -9.459 1.00 0.00 H new ATOM 0 HB VAL A 64 8.587 1.879 -7.438 1.00 0.00 H new ATOM 0 HG11 VAL A 64 7.009 0.020 -7.833 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.197 1.452 -7.157 1.00 0.00 H new ATOM 0 HG13 VAL A 64 6.041 1.076 -8.889 1.00 0.00 H new ATOM 0 HG21 VAL A 64 9.013 0.268 -9.259 1.00 0.00 H new ATOM 0 HG22 VAL A 64 8.157 1.337 -10.396 1.00 0.00 H new ATOM 0 HG23 VAL A 64 9.668 1.882 -9.628 1.00 0.00 H new ATOM 977 N LEU A 65 7.596 4.362 -6.419 1.00 0.00 N ATOM 978 CA LEU A 65 7.027 4.999 -5.244 1.00 0.00 C ATOM 979 C LEU A 65 6.409 6.340 -5.646 1.00 0.00 C ATOM 980 O LEU A 65 5.247 6.608 -5.344 1.00 0.00 O ATOM 981 CB LEU A 65 8.075 5.112 -4.135 1.00 0.00 C ATOM 982 CG LEU A 65 7.761 6.105 -3.015 1.00 0.00 C ATOM 983 CD1 LEU A 65 6.559 5.640 -2.190 1.00 0.00 C ATOM 984 CD2 LEU A 65 8.993 6.355 -2.142 1.00 0.00 C ATOM 0 H LEU A 65 8.605 4.218 -6.379 1.00 0.00 H new ATOM 0 HA LEU A 65 6.224 4.389 -4.830 1.00 0.00 H new ATOM 0 HB2 LEU A 65 8.213 4.126 -3.691 1.00 0.00 H new ATOM 0 HB3 LEU A 65 9.026 5.394 -4.588 1.00 0.00 H new ATOM 0 HG LEU A 65 7.490 7.058 -3.470 1.00 0.00 H new ATOM 0 HD11 LEU A 65 6.357 6.364 -1.401 1.00 0.00 H new ATOM 0 HD12 LEU A 65 5.685 5.555 -2.836 1.00 0.00 H new ATOM 0 HD13 LEU A 65 6.777 4.669 -1.745 1.00 0.00 H new ATOM 0 HD21 LEU A 65 8.742 7.065 -1.354 1.00 0.00 H new ATOM 0 HD22 LEU A 65 9.319 5.416 -1.695 1.00 0.00 H new ATOM 0 HD23 LEU A 65 9.797 6.763 -2.755 1.00 0.00 H new ATOM 996 N LYS A 66 7.215 7.148 -6.320 1.00 0.00 N ATOM 997 CA LYS A 66 6.762 8.455 -6.766 1.00 0.00 C ATOM 998 C LYS A 66 5.508 8.289 -7.626 1.00 0.00 C ATOM 999 O LYS A 66 4.485 8.922 -7.368 1.00 0.00 O ATOM 1000 CB LYS A 66 7.896 9.203 -7.470 1.00 0.00 C ATOM 1001 CG LYS A 66 7.471 10.627 -7.833 1.00 0.00 C ATOM 1002 CD LYS A 66 7.074 10.722 -9.308 1.00 0.00 C ATOM 1003 CE LYS A 66 8.090 11.551 -10.097 1.00 0.00 C ATOM 1004 NZ LYS A 66 7.520 12.872 -10.446 1.00 0.00 N ATOM 0 H LYS A 66 8.178 6.923 -6.568 1.00 0.00 H new ATOM 0 HA LYS A 66 6.484 9.074 -5.913 1.00 0.00 H new ATOM 0 HB2 LYS A 66 8.772 9.235 -6.823 1.00 0.00 H new ATOM 0 HB3 LYS A 66 8.186 8.665 -8.373 1.00 0.00 H new ATOM 0 HG2 LYS A 66 6.632 10.931 -7.207 1.00 0.00 H new ATOM 0 HG3 LYS A 66 8.289 11.318 -7.628 1.00 0.00 H new ATOM 0 HD2 LYS A 66 7.006 9.721 -9.735 1.00 0.00 H new ATOM 0 HD3 LYS A 66 6.086 11.174 -9.394 1.00 0.00 H new ATOM 0 HE2 LYS A 66 8.997 11.684 -9.507 1.00 0.00 H new ATOM 0 HE3 LYS A 66 8.375 11.020 -11.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 8.222 13.422 -10.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 6.668 12.740 -11.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 7.270 13.383 -9.575 1.00 0.00 H new ATOM 1018 N ILE A 67 5.627 7.434 -8.632 1.00 0.00 N ATOM 1019 CA ILE A 67 4.515 7.178 -9.531 1.00 0.00 C ATOM 1020 C ILE A 67 3.344 6.597 -8.736 1.00 0.00 C ATOM 1021 O ILE A 67 2.190 6.942 -8.982 1.00 0.00 O ATOM 1022 CB ILE A 67 4.963 6.296 -10.699 1.00 0.00 C ATOM 1023 CG1 ILE A 67 6.106 6.953 -11.476 1.00 0.00 C ATOM 1024 CG2 ILE A 67 3.782 5.944 -11.605 1.00 0.00 C ATOM 1025 CD1 ILE A 67 6.977 5.901 -12.165 1.00 0.00 C ATOM 0 H ILE A 67 6.476 6.910 -8.844 1.00 0.00 H new ATOM 0 HA ILE A 67 4.166 8.108 -9.979 1.00 0.00 H new ATOM 0 HB ILE A 67 5.347 5.360 -10.292 1.00 0.00 H new ATOM 0 HG12 ILE A 67 5.698 7.637 -12.220 1.00 0.00 H new ATOM 0 HG13 ILE A 67 6.717 7.548 -10.797 1.00 0.00 H new ATOM 0 HG21 ILE A 67 4.128 5.317 -12.427 1.00 0.00 H new ATOM 0 HG22 ILE A 67 3.030 5.405 -11.029 1.00 0.00 H new ATOM 0 HG23 ILE A 67 3.346 6.859 -12.006 1.00 0.00 H new ATOM 0 HD11 ILE A 67 7.781 6.395 -12.710 1.00 0.00 H new ATOM 0 HD12 ILE A 67 7.403 5.234 -11.416 1.00 0.00 H new ATOM 0 HD13 ILE A 67 6.368 5.324 -12.861 1.00 0.00 H new ATOM 1037 N TRP A 68 3.683 5.725 -7.797 1.00 0.00 N ATOM 1038 CA TRP A 68 2.675 5.093 -6.964 1.00 0.00 C ATOM 1039 C TRP A 68 1.798 6.194 -6.365 1.00 0.00 C ATOM 1040 O TRP A 68 0.572 6.120 -6.427 1.00 0.00 O ATOM 1041 CB TRP A 68 3.321 4.199 -5.904 1.00 0.00 C ATOM 1042 CG TRP A 68 2.324 3.570 -4.928 1.00 0.00 C ATOM 1043 CD1 TRP A 68 1.761 2.356 -4.992 1.00 0.00 C ATOM 1044 CD2 TRP A 68 1.791 4.178 -3.732 1.00 0.00 C ATOM 1045 NE1 TRP A 68 0.909 2.137 -3.929 1.00 0.00 N ATOM 1046 CE2 TRP A 68 0.928 3.280 -3.139 1.00 0.00 C ATOM 1047 CE3 TRP A 68 2.032 5.444 -3.170 1.00 0.00 C ATOM 1048 CZ2 TRP A 68 0.235 3.552 -1.953 1.00 0.00 C ATOM 1049 CZ3 TRP A 68 1.332 5.701 -1.986 1.00 0.00 C ATOM 1050 CH2 TRP A 68 0.458 4.808 -1.376 1.00 0.00 C ATOM 0 H TRP A 68 4.642 5.442 -7.595 1.00 0.00 H new ATOM 0 HA TRP A 68 2.045 4.431 -7.557 1.00 0.00 H new ATOM 0 HB2 TRP A 68 3.876 3.404 -6.403 1.00 0.00 H new ATOM 0 HB3 TRP A 68 4.045 4.787 -5.339 1.00 0.00 H new ATOM 0 HD1 TRP A 68 1.950 1.639 -5.777 1.00 0.00 H new ATOM 0 HE1 TRP A 68 0.365 1.292 -3.755 1.00 0.00 H new ATOM 0 HE3 TRP A 68 2.704 6.161 -3.617 1.00 0.00 H new ATOM 0 HZ2 TRP A 68 -0.435 2.832 -1.507 1.00 0.00 H new ATOM 0 HZ3 TRP A 68 1.481 6.660 -1.513 1.00 0.00 H new ATOM 0 HH2 TRP A 68 -0.047 5.082 -0.461 1.00 0.00 H new ATOM 1061 N MET A 69 2.462 7.191 -5.797 1.00 0.00 N ATOM 1062 CA MET A 69 1.759 8.307 -5.187 1.00 0.00 C ATOM 1063 C MET A 69 0.960 9.088 -6.232 1.00 0.00 C ATOM 1064 O MET A 69 -0.234 9.329 -6.054 1.00 0.00 O ATOM 1065 CB MET A 69 2.767 9.239 -4.513 1.00 0.00 C ATOM 1066 CG MET A 69 3.388 8.576 -3.281 1.00 0.00 C ATOM 1067 SD MET A 69 4.021 9.823 -2.172 1.00 0.00 S ATOM 1068 CE MET A 69 5.691 9.965 -2.784 1.00 0.00 C ATOM 0 H MET A 69 3.479 7.249 -5.747 1.00 0.00 H new ATOM 0 HA MET A 69 1.064 7.913 -4.446 1.00 0.00 H new ATOM 0 HB2 MET A 69 3.551 9.505 -5.221 1.00 0.00 H new ATOM 0 HB3 MET A 69 2.273 10.166 -4.221 1.00 0.00 H new ATOM 0 HG2 MET A 69 2.642 7.968 -2.770 1.00 0.00 H new ATOM 0 HG3 MET A 69 4.192 7.906 -3.585 1.00 0.00 H new ATOM 0 HE1 MET A 69 6.330 10.382 -2.005 1.00 0.00 H new ATOM 0 HE2 MET A 69 6.060 8.979 -3.067 1.00 0.00 H new ATOM 0 HE3 MET A 69 5.705 10.621 -3.654 1.00 0.00 H new ATOM 1078 N HIS A 70 1.649 9.463 -7.299 1.00 0.00 N ATOM 1079 CA HIS A 70 1.019 10.213 -8.372 1.00 0.00 C ATOM 1080 C HIS A 70 -0.271 9.510 -8.800 1.00 0.00 C ATOM 1081 O HIS A 70 -1.290 10.160 -9.030 1.00 0.00 O ATOM 1082 CB HIS A 70 1.993 10.423 -9.533 1.00 0.00 C ATOM 1083 CG HIS A 70 1.637 11.585 -10.430 1.00 0.00 C ATOM 1084 ND1 HIS A 70 1.814 12.905 -10.053 1.00 0.00 N ATOM 1085 CD2 HIS A 70 1.115 11.611 -11.690 1.00 0.00 C ATOM 1086 CE1 HIS A 70 1.412 13.681 -11.049 1.00 0.00 C ATOM 1087 NE2 HIS A 70 0.979 12.878 -12.062 1.00 0.00 N ATOM 0 H HIS A 70 2.638 9.261 -7.444 1.00 0.00 H new ATOM 0 HA HIS A 70 0.749 11.207 -8.016 1.00 0.00 H new ATOM 0 HB2 HIS A 70 2.994 10.581 -9.131 1.00 0.00 H new ATOM 0 HB3 HIS A 70 2.030 9.513 -10.132 1.00 0.00 H new ATOM 0 HD2 HIS A 70 0.856 10.747 -12.284 1.00 0.00 H new ATOM 0 HE1 HIS A 70 1.425 14.761 -11.057 1.00 0.00 H new ATOM 0 HE2 HIS A 70 0.611 13.198 -12.958 1.00 0.00 H new ATOM 1095 N ASN A 71 -0.185 8.191 -8.895 1.00 0.00 N ATOM 1096 CA ASN A 71 -1.333 7.393 -9.291 1.00 0.00 C ATOM 1097 C ASN A 71 -2.375 7.415 -8.171 1.00 0.00 C ATOM 1098 O ASN A 71 -3.569 7.267 -8.427 1.00 0.00 O ATOM 1099 CB ASN A 71 -0.932 5.937 -9.536 1.00 0.00 C ATOM 1100 CG ASN A 71 -0.407 5.745 -10.960 1.00 0.00 C ATOM 1101 OD1 ASN A 71 -0.905 4.940 -11.730 1.00 0.00 O ATOM 1102 ND2 ASN A 71 0.624 6.527 -11.266 1.00 0.00 N ATOM 0 H ASN A 71 0.662 7.655 -8.705 1.00 0.00 H new ATOM 0 HA ASN A 71 -1.737 7.816 -10.211 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -0.166 5.642 -8.819 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -1.791 5.287 -9.371 1.00 0.00 H new ATOM 0 HD21 ASN A 71 1.047 6.474 -12.193 1.00 0.00 H new ATOM 0 HD22 ASN A 71 0.992 7.179 -10.574 1.00 0.00 H new ATOM 1109 N ASN A 72 -1.885 7.601 -6.954 1.00 0.00 N ATOM 1110 CA ASN A 72 -2.760 7.644 -5.794 1.00 0.00 C ATOM 1111 C ASN A 72 -3.447 9.009 -5.730 1.00 0.00 C ATOM 1112 O ASN A 72 -4.635 9.125 -6.025 1.00 0.00 O ATOM 1113 CB ASN A 72 -1.967 7.451 -4.500 1.00 0.00 C ATOM 1114 CG ASN A 72 -1.946 5.979 -4.084 1.00 0.00 C ATOM 1115 OD1 ASN A 72 -2.793 5.503 -3.347 1.00 0.00 O ATOM 1116 ND2 ASN A 72 -0.932 5.287 -4.596 1.00 0.00 N ATOM 0 H ASN A 72 -0.894 7.724 -6.746 1.00 0.00 H new ATOM 0 HA ASN A 72 -3.491 6.841 -5.892 1.00 0.00 H new ATOM 0 HB2 ASN A 72 -0.946 7.808 -4.638 1.00 0.00 H new ATOM 0 HB3 ASN A 72 -2.410 8.051 -3.705 1.00 0.00 H new ATOM 0 HD21 ASN A 72 -0.829 4.296 -4.378 1.00 0.00 H new ATOM 0 HD22 ASN A 72 -0.257 5.747 -5.207 1.00 0.00 H new ATOM 1123 N LYS A 73 -2.670 10.009 -5.341 1.00 0.00 N ATOM 1124 CA LYS A 73 -3.188 11.362 -5.234 1.00 0.00 C ATOM 1125 C LYS A 73 -4.028 11.681 -6.472 1.00 0.00 C ATOM 1126 O LYS A 73 -3.709 11.238 -7.574 1.00 0.00 O ATOM 1127 CB LYS A 73 -2.050 12.355 -4.991 1.00 0.00 C ATOM 1128 CG LYS A 73 -1.210 12.546 -6.255 1.00 0.00 C ATOM 1129 CD LYS A 73 -0.729 13.993 -6.380 1.00 0.00 C ATOM 1130 CE LYS A 73 0.652 14.169 -5.745 1.00 0.00 C ATOM 1131 NZ LYS A 73 1.459 15.139 -6.519 1.00 0.00 N ATOM 0 H LYS A 73 -1.685 9.909 -5.096 1.00 0.00 H new ATOM 0 HA LYS A 73 -3.846 11.450 -4.370 1.00 0.00 H new ATOM 0 HB2 LYS A 73 -2.461 13.314 -4.675 1.00 0.00 H new ATOM 0 HB3 LYS A 73 -1.416 11.996 -4.180 1.00 0.00 H new ATOM 0 HG2 LYS A 73 -0.352 11.875 -6.231 1.00 0.00 H new ATOM 0 HG3 LYS A 73 -1.800 12.278 -7.132 1.00 0.00 H new ATOM 0 HD2 LYS A 73 -0.688 14.277 -7.432 1.00 0.00 H new ATOM 0 HD3 LYS A 73 -1.443 14.660 -5.897 1.00 0.00 H new ATOM 0 HE2 LYS A 73 0.545 14.515 -4.717 1.00 0.00 H new ATOM 0 HE3 LYS A 73 1.166 13.209 -5.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 2.393 15.247 -6.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 1.577 14.794 -7.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 0.975 16.059 -6.534 1.00 0.00 H new