USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 320 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 31 CYS SG : rot -119:sc= 1.4 USER MOD Set 1.2: A 40 HIS : no HE2:sc= 0.711 K(o=2.1,f=-9.1!) USER MOD Set 1.3: A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 30:sc= 1.24 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 THR OG1 : rot 139:sc= -3.31! USER MOD Single : A 56 CYS SG : rot 180:sc= -0.186 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 CYS SG : rot 180:sc= 0 USER MOD Single : A 65 HIS : no HD1:sc= -0.26 K(o=-0.26,f=-2.2) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 351 N VAL A 22 -8.733 2.785 -6.789 1.00 0.00 N ATOM 352 CA VAL A 22 -8.450 2.614 -5.374 1.00 0.00 C ATOM 353 C VAL A 22 -8.149 3.953 -4.714 1.00 0.00 C ATOM 354 O VAL A 22 -7.057 4.506 -4.859 1.00 0.00 O ATOM 355 CB VAL A 22 -7.283 1.640 -5.124 1.00 0.00 C ATOM 356 CG1 VAL A 22 -7.185 1.303 -3.645 1.00 0.00 C ATOM 357 CG2 VAL A 22 -7.446 0.375 -5.954 1.00 0.00 C ATOM 0 HA VAL A 22 -9.347 2.184 -4.928 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.357 2.127 -5.431 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.356 0.614 -3.483 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.015 2.216 -3.074 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.114 0.837 -3.316 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.610 -0.297 -5.761 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.379 -0.119 -5.684 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.466 0.634 -7.013 1.00 0.00 H new ATOM 367 N VAL A 23 -9.136 4.469 -4.002 1.00 0.00 N ATOM 368 CA VAL A 23 -9.006 5.737 -3.304 1.00 0.00 C ATOM 369 C VAL A 23 -8.348 5.522 -1.949 1.00 0.00 C ATOM 370 O VAL A 23 -8.823 4.724 -1.141 1.00 0.00 O ATOM 371 CB VAL A 23 -10.380 6.418 -3.107 1.00 0.00 C ATOM 372 CG1 VAL A 23 -10.226 7.780 -2.447 1.00 0.00 C ATOM 373 CG2 VAL A 23 -11.105 6.540 -4.439 1.00 0.00 C ATOM 0 H VAL A 23 -10.047 4.023 -3.891 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.384 6.390 -3.916 1.00 0.00 H new ATOM 0 HB VAL A 23 -10.979 5.794 -2.443 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.208 8.236 -2.321 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.753 7.661 -1.472 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.606 8.420 -3.075 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -12.071 7.021 -4.285 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.507 7.139 -5.125 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -11.258 5.547 -4.862 1.00 0.00 H new ATOM 383 N VAL A 24 -7.253 6.228 -1.711 1.00 0.00 N ATOM 384 CA VAL A 24 -6.510 6.097 -0.465 1.00 0.00 C ATOM 385 C VAL A 24 -6.451 7.423 0.277 1.00 0.00 C ATOM 386 O VAL A 24 -6.479 8.492 -0.334 1.00 0.00 O ATOM 387 CB VAL A 24 -5.070 5.595 -0.709 1.00 0.00 C ATOM 388 CG1 VAL A 24 -5.089 4.194 -1.295 1.00 0.00 C ATOM 389 CG2 VAL A 24 -4.320 6.550 -1.629 1.00 0.00 C ATOM 0 H VAL A 24 -6.857 6.901 -2.367 1.00 0.00 H new ATOM 0 HA VAL A 24 -7.041 5.363 0.141 1.00 0.00 H new ATOM 0 HB VAL A 24 -4.549 5.561 0.248 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -4.066 3.855 -1.461 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.588 3.516 -0.602 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.626 4.203 -2.243 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -3.307 6.180 -1.790 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.838 6.616 -2.586 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.277 7.538 -1.171 1.00 0.00 H new ATOM 399 N SER A 25 -6.372 7.343 1.594 1.00 0.00 N ATOM 400 CA SER A 25 -6.271 8.529 2.430 1.00 0.00 C ATOM 401 C SER A 25 -4.840 8.662 2.954 1.00 0.00 C ATOM 402 O SER A 25 -4.467 9.662 3.571 1.00 0.00 O ATOM 403 CB SER A 25 -7.266 8.431 3.597 1.00 0.00 C ATOM 404 OG SER A 25 -7.344 9.644 4.334 1.00 0.00 O ATOM 0 H SER A 25 -6.376 6.464 2.111 1.00 0.00 H new ATOM 0 HA SER A 25 -6.515 9.413 1.841 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.253 8.177 3.211 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.966 7.621 4.262 1.00 0.00 H new ATOM 0 HG SER A 25 -7.152 10.400 3.741 1.00 0.00 H new ATOM 410 N THR A 26 -4.035 7.644 2.684 1.00 0.00 N ATOM 411 CA THR A 26 -2.666 7.600 3.170 1.00 0.00 C ATOM 412 C THR A 26 -1.681 7.610 2.004 1.00 0.00 C ATOM 413 O THR A 26 -1.880 6.906 1.014 1.00 0.00 O ATOM 414 CB THR A 26 -2.429 6.337 4.019 1.00 0.00 C ATOM 415 OG1 THR A 26 -3.629 5.990 4.729 1.00 0.00 O ATOM 416 CG2 THR A 26 -1.302 6.566 5.014 1.00 0.00 C ATOM 0 H THR A 26 -4.310 6.834 2.128 1.00 0.00 H new ATOM 0 HA THR A 26 -2.505 8.484 3.787 1.00 0.00 H new ATOM 0 HB THR A 26 -2.152 5.522 3.351 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.471 5.185 5.265 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.149 5.663 5.605 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.385 6.807 4.476 1.00 0.00 H new ATOM 0 HG23 THR A 26 -1.563 7.392 5.675 1.00 0.00 H new ATOM 424 N TRP A 27 -0.630 8.419 2.117 1.00 0.00 N ATOM 425 CA TRP A 27 0.408 8.476 1.098 1.00 0.00 C ATOM 426 C TRP A 27 1.315 7.254 1.188 1.00 0.00 C ATOM 427 O TRP A 27 1.767 6.725 0.174 1.00 0.00 O ATOM 428 CB TRP A 27 1.242 9.749 1.252 1.00 0.00 C ATOM 429 CG TRP A 27 0.467 11.016 1.048 1.00 0.00 C ATOM 430 CD1 TRP A 27 -0.016 11.846 2.016 1.00 0.00 C ATOM 431 CD2 TRP A 27 0.093 11.602 -0.206 1.00 0.00 C ATOM 432 NE1 TRP A 27 -0.662 12.913 1.443 1.00 0.00 N ATOM 433 CE2 TRP A 27 -0.614 12.784 0.082 1.00 0.00 C ATOM 434 CE3 TRP A 27 0.288 11.245 -1.542 1.00 0.00 C ATOM 435 CZ2 TRP A 27 -1.127 13.607 -0.916 1.00 0.00 C ATOM 436 CZ3 TRP A 27 -0.222 12.063 -2.533 1.00 0.00 C ATOM 437 CH2 TRP A 27 -0.922 13.232 -2.215 1.00 0.00 C ATOM 0 H TRP A 27 -0.477 9.045 2.908 1.00 0.00 H new ATOM 0 HA TRP A 27 -0.077 8.486 0.122 1.00 0.00 H new ATOM 0 HB2 TRP A 27 1.684 9.763 2.248 1.00 0.00 H new ATOM 0 HB3 TRP A 27 2.065 9.720 0.538 1.00 0.00 H new ATOM 0 HD1 TRP A 27 0.094 11.687 3.079 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -1.106 13.678 1.950 1.00 0.00 H new ATOM 0 HE3 TRP A 27 0.828 10.345 -1.797 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -1.668 14.510 -0.673 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -0.078 11.795 -3.569 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -1.308 13.851 -3.012 1.00 0.00 H new ATOM 448 N LYS A 28 1.589 6.817 2.409 1.00 0.00 N ATOM 449 CA LYS A 28 2.408 5.635 2.629 1.00 0.00 C ATOM 450 C LYS A 28 1.514 4.425 2.856 1.00 0.00 C ATOM 451 O LYS A 28 0.889 4.287 3.911 1.00 0.00 O ATOM 452 CB LYS A 28 3.339 5.844 3.828 1.00 0.00 C ATOM 453 CG LYS A 28 4.261 7.042 3.671 1.00 0.00 C ATOM 454 CD LYS A 28 5.138 7.243 4.896 1.00 0.00 C ATOM 455 CE LYS A 28 6.012 8.477 4.751 1.00 0.00 C ATOM 456 NZ LYS A 28 6.874 8.697 5.939 1.00 0.00 N ATOM 0 H LYS A 28 1.255 7.264 3.263 1.00 0.00 H new ATOM 0 HA LYS A 28 3.023 5.461 1.746 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.738 5.972 4.728 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.941 4.947 3.972 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.890 6.904 2.792 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.666 7.939 3.499 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.512 7.340 5.783 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.766 6.365 5.044 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.638 8.375 3.864 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.380 9.351 4.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.452 9.549 5.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.278 8.821 6.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.497 7.875 6.073 1.00 0.00 H new ATOM 470 N VAL A 29 1.441 3.560 1.857 1.00 0.00 N ATOM 471 CA VAL A 29 0.546 2.424 1.904 1.00 0.00 C ATOM 472 C VAL A 29 1.317 1.111 1.978 1.00 0.00 C ATOM 473 O VAL A 29 2.250 0.874 1.205 1.00 0.00 O ATOM 474 CB VAL A 29 -0.407 2.402 0.688 1.00 0.00 C ATOM 475 CG1 VAL A 29 -1.452 3.502 0.807 1.00 0.00 C ATOM 476 CG2 VAL A 29 0.366 2.540 -0.619 1.00 0.00 C ATOM 0 H VAL A 29 1.994 3.627 1.003 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.050 2.530 2.810 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.916 1.438 0.679 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -2.114 3.470 -0.059 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -2.035 3.353 1.716 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.956 4.472 0.849 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.330 2.521 -1.457 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.911 3.484 -0.621 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.070 1.714 -0.714 1.00 0.00 H new ATOM 486 N ALA A 30 0.931 0.269 2.925 1.00 0.00 N ATOM 487 CA ALA A 30 1.515 -1.052 3.058 1.00 0.00 C ATOM 488 C ALA A 30 0.686 -2.061 2.284 1.00 0.00 C ATOM 489 O ALA A 30 -0.429 -2.403 2.684 1.00 0.00 O ATOM 490 CB ALA A 30 1.610 -1.451 4.524 1.00 0.00 C ATOM 0 H ALA A 30 0.211 0.482 3.615 1.00 0.00 H new ATOM 0 HA ALA A 30 2.524 -1.034 2.646 1.00 0.00 H new ATOM 0 HB1 ALA A 30 2.051 -2.445 4.603 1.00 0.00 H new ATOM 0 HB2 ALA A 30 2.235 -0.734 5.057 1.00 0.00 H new ATOM 0 HB3 ALA A 30 0.613 -1.460 4.964 1.00 0.00 H new ATOM 496 N CYS A 31 1.227 -2.529 1.172 1.00 0.00 N ATOM 497 CA CYS A 31 0.509 -3.455 0.320 1.00 0.00 C ATOM 498 C CYS A 31 0.950 -4.873 0.613 1.00 0.00 C ATOM 499 O CYS A 31 2.135 -5.139 0.800 1.00 0.00 O ATOM 500 CB CYS A 31 0.733 -3.122 -1.155 1.00 0.00 C ATOM 501 SG CYS A 31 -0.230 -4.136 -2.305 1.00 0.00 S ATOM 0 H CYS A 31 2.159 -2.282 0.840 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.557 -3.364 0.529 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.486 -2.073 -1.320 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.792 -3.240 -1.385 1.00 0.00 H new ATOM 0 HG CYS A 31 0.577 -4.796 -3.082 1.00 0.00 H new ATOM 507 N ASP A 32 -0.009 -5.777 0.652 1.00 0.00 N ATOM 508 CA ASP A 32 0.262 -7.168 0.994 1.00 0.00 C ATOM 509 C ASP A 32 -0.240 -8.086 -0.118 1.00 0.00 C ATOM 510 O ASP A 32 -0.364 -9.299 0.048 1.00 0.00 O ATOM 511 CB ASP A 32 -0.399 -7.507 2.336 1.00 0.00 C ATOM 512 CG ASP A 32 0.011 -8.863 2.884 1.00 0.00 C ATOM 513 OD1 ASP A 32 1.223 -9.129 2.983 1.00 0.00 O ATOM 514 OD2 ASP A 32 -0.889 -9.654 3.247 1.00 0.00 O ATOM 0 H ASP A 32 -0.989 -5.576 0.451 1.00 0.00 H new ATOM 0 HA ASP A 32 1.337 -7.318 1.094 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.143 -6.737 3.064 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.482 -7.484 2.215 1.00 0.00 H new ATOM 519 N GLY A 33 -0.522 -7.487 -1.265 1.00 0.00 N ATOM 520 CA GLY A 33 -0.952 -8.251 -2.414 1.00 0.00 C ATOM 521 C GLY A 33 -2.443 -8.508 -2.416 1.00 0.00 C ATOM 522 O GLY A 33 -3.237 -7.586 -2.588 1.00 0.00 O ATOM 0 H GLY A 33 -0.460 -6.481 -1.419 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.678 -7.717 -3.324 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.423 -9.204 -2.431 1.00 0.00 H new ATOM 591 N HIS A 40 1.775 -10.408 -3.661 1.00 0.00 N ATOM 592 CA HIS A 40 3.211 -10.320 -3.434 1.00 0.00 C ATOM 593 C HIS A 40 3.495 -10.173 -1.937 1.00 0.00 C ATOM 594 O HIS A 40 2.579 -9.907 -1.160 1.00 0.00 O ATOM 595 CB HIS A 40 3.784 -9.116 -4.203 1.00 0.00 C ATOM 596 CG HIS A 40 3.151 -7.803 -3.833 1.00 0.00 C ATOM 597 ND1 HIS A 40 3.369 -7.159 -2.637 1.00 0.00 N ATOM 598 CD2 HIS A 40 2.267 -7.031 -4.515 1.00 0.00 C ATOM 599 CE1 HIS A 40 2.637 -6.046 -2.624 1.00 0.00 C ATOM 600 NE2 HIS A 40 1.945 -5.917 -3.742 1.00 0.00 N ATOM 0 HA HIS A 40 3.688 -11.232 -3.793 1.00 0.00 H new ATOM 0 HB2 HIS A 40 4.857 -9.056 -4.019 1.00 0.00 H new ATOM 0 HB3 HIS A 40 3.653 -9.284 -5.272 1.00 0.00 H new ATOM 0 HD1 HIS A 40 3.985 -7.479 -1.889 1.00 0.00 H new ATOM 0 HD2 HIS A 40 1.876 -7.246 -5.499 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.612 -5.341 -1.806 1.00 0.00 H new ATOM 608 N PRO A 41 4.757 -10.351 -1.511 1.00 0.00 N ATOM 609 CA PRO A 41 5.152 -10.115 -0.118 1.00 0.00 C ATOM 610 C PRO A 41 4.872 -8.678 0.318 1.00 0.00 C ATOM 611 O PRO A 41 4.922 -7.754 -0.501 1.00 0.00 O ATOM 612 CB PRO A 41 6.659 -10.386 -0.115 1.00 0.00 C ATOM 613 CG PRO A 41 6.895 -11.250 -1.307 1.00 0.00 C ATOM 614 CD PRO A 41 5.889 -10.813 -2.331 1.00 0.00 C ATOM 0 HA PRO A 41 4.596 -10.746 0.575 1.00 0.00 H new ATOM 0 HB2 PRO A 41 7.227 -9.458 -0.181 1.00 0.00 H new ATOM 0 HB3 PRO A 41 6.969 -10.886 0.803 1.00 0.00 H new ATOM 0 HG2 PRO A 41 7.912 -11.131 -1.681 1.00 0.00 H new ATOM 0 HG3 PRO A 41 6.768 -12.304 -1.058 1.00 0.00 H new ATOM 0 HD2 PRO A 41 6.279 -10.017 -2.965 1.00 0.00 H new ATOM 0 HD3 PRO A 41 5.602 -11.633 -2.989 1.00 0.00 H new ATOM 622 N ARG A 42 4.582 -8.505 1.602 1.00 0.00 N ATOM 623 CA ARG A 42 4.220 -7.204 2.163 1.00 0.00 C ATOM 624 C ARG A 42 5.258 -6.133 1.813 1.00 0.00 C ATOM 625 O ARG A 42 6.460 -6.327 2.005 1.00 0.00 O ATOM 626 CB ARG A 42 4.078 -7.326 3.680 1.00 0.00 C ATOM 627 CG ARG A 42 3.351 -6.162 4.329 1.00 0.00 C ATOM 628 CD ARG A 42 3.288 -6.324 5.839 1.00 0.00 C ATOM 629 NE ARG A 42 2.804 -7.647 6.239 1.00 0.00 N ATOM 630 CZ ARG A 42 1.661 -7.871 6.880 1.00 0.00 C ATOM 631 NH1 ARG A 42 0.850 -6.865 7.184 1.00 0.00 N ATOM 632 NH2 ARG A 42 1.330 -9.108 7.216 1.00 0.00 N ATOM 0 H ARG A 42 4.590 -9.262 2.286 1.00 0.00 H new ATOM 0 HA ARG A 42 3.269 -6.895 1.728 1.00 0.00 H new ATOM 0 HB2 ARG A 42 3.545 -8.248 3.911 1.00 0.00 H new ATOM 0 HB3 ARG A 42 5.071 -7.412 4.122 1.00 0.00 H new ATOM 0 HG2 ARG A 42 3.859 -5.230 4.082 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.341 -6.091 3.926 1.00 0.00 H new ATOM 0 HD2 ARG A 42 4.280 -6.160 6.261 1.00 0.00 H new ATOM 0 HD3 ARG A 42 2.633 -5.559 6.257 1.00 0.00 H new ATOM 0 HE ARG A 42 3.385 -8.454 6.010 1.00 0.00 H new ATOM 0 HH11 ARG A 42 1.102 -5.911 6.926 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -0.025 -7.046 7.676 1.00 0.00 H new ATOM 0 HH21 ARG A 42 1.951 -9.883 6.983 1.00 0.00 H new ATOM 0 HH22 ARG A 42 0.454 -9.286 7.708 1.00 0.00 H new ATOM 646 N VAL A 43 4.790 -5.009 1.281 1.00 0.00 N ATOM 647 CA VAL A 43 5.677 -3.925 0.893 1.00 0.00 C ATOM 648 C VAL A 43 5.146 -2.588 1.373 1.00 0.00 C ATOM 649 O VAL A 43 3.976 -2.455 1.730 1.00 0.00 O ATOM 650 CB VAL A 43 5.876 -3.880 -0.638 1.00 0.00 C ATOM 651 CG1 VAL A 43 4.595 -3.485 -1.355 1.00 0.00 C ATOM 652 CG2 VAL A 43 7.023 -2.965 -1.036 1.00 0.00 C ATOM 0 H VAL A 43 3.801 -4.827 1.110 1.00 0.00 H new ATOM 0 HA VAL A 43 6.641 -4.116 1.365 1.00 0.00 H new ATOM 0 HB VAL A 43 6.139 -4.890 -0.951 1.00 0.00 H new ATOM 0 HG11 VAL A 43 4.772 -3.463 -2.430 1.00 0.00 H new ATOM 0 HG12 VAL A 43 3.814 -4.211 -1.130 1.00 0.00 H new ATOM 0 HG13 VAL A 43 4.280 -2.497 -1.019 1.00 0.00 H new ATOM 0 HG21 VAL A 43 7.127 -2.963 -2.121 1.00 0.00 H new ATOM 0 HG22 VAL A 43 6.817 -1.952 -0.690 1.00 0.00 H new ATOM 0 HG23 VAL A 43 7.948 -3.323 -0.583 1.00 0.00 H new ATOM 662 N TRP A 44 6.022 -1.615 1.362 1.00 0.00 N ATOM 663 CA TRP A 44 5.700 -0.272 1.773 1.00 0.00 C ATOM 664 C TRP A 44 5.889 0.682 0.604 1.00 0.00 C ATOM 665 O TRP A 44 7.001 0.837 0.095 1.00 0.00 O ATOM 666 CB TRP A 44 6.595 0.127 2.939 1.00 0.00 C ATOM 667 CG TRP A 44 6.278 -0.603 4.213 1.00 0.00 C ATOM 668 CD1 TRP A 44 6.819 -1.781 4.648 1.00 0.00 C ATOM 669 CD2 TRP A 44 5.341 -0.198 5.213 1.00 0.00 C ATOM 670 NE1 TRP A 44 6.271 -2.131 5.858 1.00 0.00 N ATOM 671 CE2 TRP A 44 5.364 -1.174 6.228 1.00 0.00 C ATOM 672 CE3 TRP A 44 4.488 0.894 5.348 1.00 0.00 C ATOM 673 CZ2 TRP A 44 4.564 -1.085 7.365 1.00 0.00 C ATOM 674 CZ3 TRP A 44 3.692 0.983 6.474 1.00 0.00 C ATOM 675 CH2 TRP A 44 3.736 0.000 7.472 1.00 0.00 C ATOM 0 H TRP A 44 6.990 -1.735 1.064 1.00 0.00 H new ATOM 0 HA TRP A 44 4.659 -0.224 2.094 1.00 0.00 H new ATOM 0 HB2 TRP A 44 7.634 -0.061 2.670 1.00 0.00 H new ATOM 0 HB3 TRP A 44 6.499 1.199 3.110 1.00 0.00 H new ATOM 0 HD1 TRP A 44 7.567 -2.352 4.118 1.00 0.00 H new ATOM 0 HE1 TRP A 44 6.502 -2.968 6.394 1.00 0.00 H new ATOM 0 HE3 TRP A 44 4.449 1.658 4.586 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 4.596 -1.843 8.133 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 3.025 1.824 6.587 1.00 0.00 H new ATOM 0 HH2 TRP A 44 3.104 0.100 8.342 1.00 0.00 H new ATOM 686 N LEU A 45 4.805 1.296 0.159 1.00 0.00 N ATOM 687 CA LEU A 45 4.861 2.213 -0.958 1.00 0.00 C ATOM 688 C LEU A 45 4.685 3.643 -0.473 1.00 0.00 C ATOM 689 O LEU A 45 4.172 3.875 0.621 1.00 0.00 O ATOM 690 CB LEU A 45 3.766 1.885 -1.970 1.00 0.00 C ATOM 691 CG LEU A 45 3.811 0.477 -2.570 1.00 0.00 C ATOM 692 CD1 LEU A 45 2.551 0.201 -3.377 1.00 0.00 C ATOM 693 CD2 LEU A 45 5.041 0.307 -3.448 1.00 0.00 C ATOM 0 H LEU A 45 3.875 1.173 0.558 1.00 0.00 H new ATOM 0 HA LEU A 45 5.835 2.110 -1.437 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.799 2.023 -1.487 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.822 2.608 -2.784 1.00 0.00 H new ATOM 0 HG LEU A 45 3.867 -0.240 -1.751 1.00 0.00 H new ATOM 0 HD11 LEU A 45 2.600 -0.804 -3.796 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.679 0.281 -2.728 1.00 0.00 H new ATOM 0 HD13 LEU A 45 2.470 0.928 -4.185 1.00 0.00 H new ATOM 0 HD21 LEU A 45 5.054 -0.700 -3.865 1.00 0.00 H new ATOM 0 HD22 LEU A 45 5.013 1.035 -4.259 1.00 0.00 H new ATOM 0 HD23 LEU A 45 5.939 0.464 -2.851 1.00 0.00 H new ATOM 705 N SER A 46 5.099 4.590 -1.293 1.00 0.00 N ATOM 706 CA SER A 46 4.936 5.998 -0.982 1.00 0.00 C ATOM 707 C SER A 46 4.441 6.722 -2.224 1.00 0.00 C ATOM 708 O SER A 46 5.147 6.804 -3.229 1.00 0.00 O ATOM 709 CB SER A 46 6.257 6.601 -0.484 1.00 0.00 C ATOM 710 OG SER A 46 6.054 7.890 0.074 1.00 0.00 O ATOM 0 H SER A 46 5.555 4.408 -2.187 1.00 0.00 H new ATOM 0 HA SER A 46 4.204 6.113 -0.183 1.00 0.00 H new ATOM 0 HB2 SER A 46 6.701 5.944 0.264 1.00 0.00 H new ATOM 0 HB3 SER A 46 6.964 6.667 -1.311 1.00 0.00 H new ATOM 0 HG SER A 46 6.911 8.250 0.385 1.00 0.00 H new ATOM 716 N ILE A 47 3.213 7.208 -2.161 1.00 0.00 N ATOM 717 CA ILE A 47 2.585 7.858 -3.299 1.00 0.00 C ATOM 718 C ILE A 47 3.193 9.234 -3.546 1.00 0.00 C ATOM 719 O ILE A 47 3.314 10.041 -2.621 1.00 0.00 O ATOM 720 CB ILE A 47 1.063 7.993 -3.075 1.00 0.00 C ATOM 721 CG1 ILE A 47 0.460 6.616 -2.799 1.00 0.00 C ATOM 722 CG2 ILE A 47 0.395 8.642 -4.278 1.00 0.00 C ATOM 723 CD1 ILE A 47 -1.021 6.644 -2.496 1.00 0.00 C ATOM 0 H ILE A 47 2.627 7.164 -1.327 1.00 0.00 H new ATOM 0 HA ILE A 47 2.762 7.236 -4.177 1.00 0.00 H new ATOM 0 HB ILE A 47 0.889 8.635 -2.212 1.00 0.00 H new ATOM 0 HG12 ILE A 47 0.632 5.975 -3.664 1.00 0.00 H new ATOM 0 HG13 ILE A 47 0.984 6.163 -1.958 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -0.677 8.727 -4.097 1.00 0.00 H new ATOM 0 HG22 ILE A 47 0.816 9.635 -4.436 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.566 8.030 -5.164 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.374 5.629 -2.312 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -1.200 7.257 -1.612 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -1.558 7.066 -3.345 1.00 0.00 H new ATOM 735 N PRO A 48 3.608 9.501 -4.800 1.00 0.00 N ATOM 736 CA PRO A 48 4.129 10.808 -5.206 1.00 0.00 C ATOM 737 C PRO A 48 3.195 11.939 -4.784 1.00 0.00 C ATOM 738 O PRO A 48 2.012 11.958 -5.136 1.00 0.00 O ATOM 739 CB PRO A 48 4.209 10.699 -6.728 1.00 0.00 C ATOM 740 CG PRO A 48 4.385 9.245 -6.990 1.00 0.00 C ATOM 741 CD PRO A 48 3.612 8.535 -5.914 1.00 0.00 C ATOM 0 HA PRO A 48 5.088 11.041 -4.743 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.304 11.081 -7.201 1.00 0.00 H new ATOM 0 HB3 PRO A 48 5.044 11.277 -7.124 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.012 8.979 -7.979 1.00 0.00 H new ATOM 0 HG3 PRO A 48 5.439 8.968 -6.961 1.00 0.00 H new ATOM 0 HD2 PRO A 48 2.600 8.293 -6.239 1.00 0.00 H new ATOM 0 HD3 PRO A 48 4.088 7.597 -5.630 1.00 0.00 H new ATOM 749 N HIS A 49 3.739 12.883 -4.037 1.00 0.00 N ATOM 750 CA HIS A 49 2.931 13.891 -3.361 1.00 0.00 C ATOM 751 C HIS A 49 2.508 15.014 -4.301 1.00 0.00 C ATOM 752 O HIS A 49 1.619 15.801 -3.977 1.00 0.00 O ATOM 753 CB HIS A 49 3.697 14.465 -2.168 1.00 0.00 C ATOM 754 CG HIS A 49 3.888 13.490 -1.050 1.00 0.00 C ATOM 755 ND1 HIS A 49 3.201 13.570 0.139 1.00 0.00 N ATOM 756 CD2 HIS A 49 4.697 12.408 -0.940 1.00 0.00 C ATOM 757 CE1 HIS A 49 3.574 12.585 0.931 1.00 0.00 C ATOM 758 NE2 HIS A 49 4.482 11.863 0.301 1.00 0.00 N ATOM 0 H HIS A 49 4.743 12.975 -3.881 1.00 0.00 H new ATOM 0 HA HIS A 49 2.023 13.400 -3.010 1.00 0.00 H new ATOM 0 HB2 HIS A 49 4.673 14.811 -2.507 1.00 0.00 H new ATOM 0 HB3 HIS A 49 3.163 15.337 -1.790 1.00 0.00 H new ATOM 0 HD2 HIS A 49 5.383 12.043 -1.690 1.00 0.00 H new ATOM 0 HE1 HIS A 49 3.200 12.400 1.927 1.00 0.00 H new ATOM 0 HE2 HIS A 49 4.947 11.036 0.675 1.00 0.00 H new ATOM 767 N GLU A 50 3.134 15.090 -5.466 1.00 0.00 N ATOM 768 CA GLU A 50 2.817 16.146 -6.420 1.00 0.00 C ATOM 769 C GLU A 50 1.962 15.607 -7.562 1.00 0.00 C ATOM 770 O GLU A 50 1.500 16.366 -8.417 1.00 0.00 O ATOM 771 CB GLU A 50 4.091 16.813 -6.968 1.00 0.00 C ATOM 772 CG GLU A 50 4.999 15.897 -7.773 1.00 0.00 C ATOM 773 CD GLU A 50 5.613 14.806 -6.929 1.00 0.00 C ATOM 774 OE1 GLU A 50 6.604 15.078 -6.222 1.00 0.00 O ATOM 775 OE2 GLU A 50 5.094 13.676 -6.945 1.00 0.00 O ATOM 0 H GLU A 50 3.858 14.440 -5.773 1.00 0.00 H new ATOM 0 HA GLU A 50 2.245 16.906 -5.888 1.00 0.00 H new ATOM 0 HB2 GLU A 50 3.801 17.656 -7.596 1.00 0.00 H new ATOM 0 HB3 GLU A 50 4.659 17.219 -6.131 1.00 0.00 H new ATOM 0 HG2 GLU A 50 4.428 15.446 -8.585 1.00 0.00 H new ATOM 0 HG3 GLU A 50 5.792 16.488 -8.231 1.00 0.00 H new ATOM 782 N THR A 51 1.750 14.300 -7.578 1.00 0.00 N ATOM 783 CA THR A 51 0.889 13.696 -8.579 1.00 0.00 C ATOM 784 C THR A 51 -0.490 13.415 -7.989 1.00 0.00 C ATOM 785 O THR A 51 -1.505 13.887 -8.503 1.00 0.00 O ATOM 786 CB THR A 51 1.494 12.389 -9.137 1.00 0.00 C ATOM 787 OG1 THR A 51 1.634 11.421 -8.090 1.00 0.00 O ATOM 788 CG2 THR A 51 2.853 12.649 -9.769 1.00 0.00 C ATOM 0 H THR A 51 2.159 13.643 -6.914 1.00 0.00 H new ATOM 0 HA THR A 51 0.796 14.404 -9.403 1.00 0.00 H new ATOM 0 HB THR A 51 0.818 12.004 -9.900 1.00 0.00 H new ATOM 0 HG1 THR A 51 1.366 10.539 -8.422 1.00 0.00 H new ATOM 0 HG21 THR A 51 3.260 11.714 -10.155 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.744 13.362 -10.586 1.00 0.00 H new ATOM 0 HG23 THR A 51 3.531 13.057 -9.019 1.00 0.00 H new ATOM 796 N GLY A 52 -0.513 12.665 -6.893 1.00 0.00 N ATOM 797 CA GLY A 52 -1.761 12.317 -6.252 1.00 0.00 C ATOM 798 C GLY A 52 -2.207 10.913 -6.599 1.00 0.00 C ATOM 799 O GLY A 52 -3.296 10.489 -6.214 1.00 0.00 O ATOM 0 H GLY A 52 0.319 12.291 -6.436 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -1.650 12.405 -5.171 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -2.532 13.026 -6.552 1.00 0.00 H new ATOM 803 N PHE A 53 -1.358 10.189 -7.321 1.00 0.00 N ATOM 804 CA PHE A 53 -1.680 8.831 -7.743 1.00 0.00 C ATOM 805 C PHE A 53 -0.408 8.015 -7.951 1.00 0.00 C ATOM 806 O PHE A 53 0.663 8.570 -8.196 1.00 0.00 O ATOM 807 CB PHE A 53 -2.516 8.844 -9.032 1.00 0.00 C ATOM 808 CG PHE A 53 -1.853 9.533 -10.196 1.00 0.00 C ATOM 809 CD1 PHE A 53 -1.974 10.904 -10.368 1.00 0.00 C ATOM 810 CD2 PHE A 53 -1.111 8.811 -11.119 1.00 0.00 C ATOM 811 CE1 PHE A 53 -1.368 11.539 -11.433 1.00 0.00 C ATOM 812 CE2 PHE A 53 -0.503 9.443 -12.186 1.00 0.00 C ATOM 813 CZ PHE A 53 -0.632 10.808 -12.343 1.00 0.00 C ATOM 0 H PHE A 53 -0.443 10.520 -7.626 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.268 8.364 -6.953 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.742 7.816 -9.315 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -3.468 9.335 -8.829 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -2.549 11.482 -9.660 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.007 7.742 -11.002 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.470 12.607 -11.554 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.073 8.869 -12.897 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.157 11.304 -13.177 1.00 0.00 H new ATOM 823 N VAL A 54 -0.531 6.700 -7.855 1.00 0.00 N ATOM 824 CA VAL A 54 0.606 5.806 -8.048 1.00 0.00 C ATOM 825 C VAL A 54 0.140 4.470 -8.625 1.00 0.00 C ATOM 826 O VAL A 54 -0.973 4.018 -8.347 1.00 0.00 O ATOM 827 CB VAL A 54 1.370 5.569 -6.720 1.00 0.00 C ATOM 828 CG1 VAL A 54 0.521 4.772 -5.736 1.00 0.00 C ATOM 829 CG2 VAL A 54 2.707 4.878 -6.973 1.00 0.00 C ATOM 0 H VAL A 54 -1.409 6.225 -7.644 1.00 0.00 H new ATOM 0 HA VAL A 54 1.287 6.284 -8.752 1.00 0.00 H new ATOM 0 HB VAL A 54 1.575 6.542 -6.274 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.080 4.620 -4.813 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.395 5.321 -5.519 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.270 3.805 -6.172 1.00 0.00 H new ATOM 0 HG21 VAL A 54 3.222 4.724 -6.025 1.00 0.00 H new ATOM 0 HG22 VAL A 54 2.534 3.915 -7.453 1.00 0.00 H new ATOM 0 HG23 VAL A 54 3.322 5.501 -7.623 1.00 0.00 H new ATOM 839 N GLU A 55 0.976 3.861 -9.450 1.00 0.00 N ATOM 840 CA GLU A 55 0.677 2.555 -10.017 1.00 0.00 C ATOM 841 C GLU A 55 1.547 1.494 -9.361 1.00 0.00 C ATOM 842 O GLU A 55 2.755 1.680 -9.215 1.00 0.00 O ATOM 843 CB GLU A 55 0.922 2.563 -11.528 1.00 0.00 C ATOM 844 CG GLU A 55 0.532 1.267 -12.224 1.00 0.00 C ATOM 845 CD GLU A 55 0.985 1.234 -13.669 1.00 0.00 C ATOM 846 OE1 GLU A 55 0.463 2.027 -14.479 1.00 0.00 O ATOM 847 OE2 GLU A 55 1.869 0.419 -13.999 1.00 0.00 O ATOM 0 H GLU A 55 1.871 4.252 -9.743 1.00 0.00 H new ATOM 0 HA GLU A 55 -0.372 2.325 -9.831 1.00 0.00 H new ATOM 0 HB2 GLU A 55 0.361 3.385 -11.972 1.00 0.00 H new ATOM 0 HB3 GLU A 55 1.978 2.760 -11.714 1.00 0.00 H new ATOM 0 HG2 GLU A 55 0.969 0.424 -11.689 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -0.550 1.145 -12.182 1.00 0.00 H new ATOM 854 N CYS A 56 0.941 0.389 -8.954 1.00 0.00 N ATOM 855 CA CYS A 56 1.707 -0.714 -8.407 1.00 0.00 C ATOM 856 C CYS A 56 2.220 -1.588 -9.539 1.00 0.00 C ATOM 857 O CYS A 56 1.483 -2.413 -10.080 1.00 0.00 O ATOM 858 CB CYS A 56 0.878 -1.557 -7.438 1.00 0.00 C ATOM 859 SG CYS A 56 1.835 -2.822 -6.574 1.00 0.00 S ATOM 0 H CYS A 56 -0.067 0.235 -8.992 1.00 0.00 H new ATOM 0 HA CYS A 56 2.545 -0.296 -7.849 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.415 -0.899 -6.703 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.070 -2.038 -7.989 1.00 0.00 H new ATOM 0 HG CYS A 56 1.054 -3.486 -5.774 1.00 0.00 H new ATOM 865 N GLY A 57 3.481 -1.397 -9.896 1.00 0.00 N ATOM 866 CA GLY A 57 4.070 -2.161 -10.978 1.00 0.00 C ATOM 867 C GLY A 57 4.285 -3.612 -10.603 1.00 0.00 C ATOM 868 O GLY A 57 4.467 -4.465 -11.470 1.00 0.00 O ATOM 0 H GLY A 57 4.109 -0.725 -9.455 1.00 0.00 H new ATOM 0 HA2 GLY A 57 3.423 -2.106 -11.854 1.00 0.00 H new ATOM 0 HA3 GLY A 57 5.024 -1.715 -11.258 1.00 0.00 H new ATOM 872 N TYR A 58 4.265 -3.893 -9.305 1.00 0.00 N ATOM 873 CA TYR A 58 4.495 -5.234 -8.813 1.00 0.00 C ATOM 874 C TYR A 58 3.193 -6.020 -8.705 1.00 0.00 C ATOM 875 O TYR A 58 3.193 -7.249 -8.774 1.00 0.00 O ATOM 876 CB TYR A 58 5.212 -5.174 -7.468 1.00 0.00 C ATOM 877 CG TYR A 58 6.644 -4.704 -7.585 1.00 0.00 C ATOM 878 CD1 TYR A 58 7.641 -5.569 -8.015 1.00 0.00 C ATOM 879 CD2 TYR A 58 6.997 -3.394 -7.286 1.00 0.00 C ATOM 880 CE1 TYR A 58 8.950 -5.144 -8.141 1.00 0.00 C ATOM 881 CE2 TYR A 58 8.304 -2.960 -7.412 1.00 0.00 C ATOM 882 CZ TYR A 58 9.275 -3.838 -7.841 1.00 0.00 C ATOM 883 OH TYR A 58 10.580 -3.410 -7.972 1.00 0.00 O ATOM 0 H TYR A 58 4.090 -3.201 -8.576 1.00 0.00 H new ATOM 0 HA TYR A 58 5.128 -5.760 -9.528 1.00 0.00 H new ATOM 0 HB2 TYR A 58 4.668 -4.504 -6.802 1.00 0.00 H new ATOM 0 HB3 TYR A 58 5.196 -6.162 -7.009 1.00 0.00 H new ATOM 0 HD1 TYR A 58 7.389 -6.591 -8.255 1.00 0.00 H new ATOM 0 HD2 TYR A 58 6.238 -2.703 -6.950 1.00 0.00 H new ATOM 0 HE1 TYR A 58 9.714 -5.831 -8.473 1.00 0.00 H new ATOM 0 HE2 TYR A 58 8.562 -1.938 -7.175 1.00 0.00 H new ATOM 0 HH TYR A 58 10.641 -2.464 -7.723 1.00 0.00 H new ATOM 893 N CYS A 59 2.081 -5.316 -8.528 1.00 0.00 N ATOM 894 CA CYS A 59 0.779 -5.963 -8.544 1.00 0.00 C ATOM 895 C CYS A 59 0.046 -5.620 -9.838 1.00 0.00 C ATOM 896 O CYS A 59 0.145 -6.356 -10.825 1.00 0.00 O ATOM 897 CB CYS A 59 -0.050 -5.554 -7.319 1.00 0.00 C ATOM 898 SG CYS A 59 -1.683 -6.321 -7.234 1.00 0.00 S ATOM 0 H CYS A 59 2.056 -4.308 -8.373 1.00 0.00 H new ATOM 0 HA CYS A 59 0.923 -7.043 -8.499 1.00 0.00 H new ATOM 0 HB2 CYS A 59 0.506 -5.810 -6.417 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -0.170 -4.471 -7.322 1.00 0.00 H new ATOM 0 HG CYS A 59 -2.299 -5.913 -6.165 1.00 0.00 H new ATOM 904 N ASP A 60 -0.636 -4.478 -9.830 1.00 0.00 N ATOM 905 CA ASP A 60 -1.409 -3.998 -10.976 1.00 0.00 C ATOM 906 C ASP A 60 -2.233 -2.782 -10.578 1.00 0.00 C ATOM 907 O ASP A 60 -2.348 -1.821 -11.336 1.00 0.00 O ATOM 908 CB ASP A 60 -2.356 -5.081 -11.507 1.00 0.00 C ATOM 909 CG ASP A 60 -3.295 -4.556 -12.577 1.00 0.00 C ATOM 910 OD1 ASP A 60 -2.867 -4.412 -13.744 1.00 0.00 O ATOM 911 OD2 ASP A 60 -4.467 -4.281 -12.262 1.00 0.00 O ATOM 0 H ASP A 60 -0.669 -3.854 -9.024 1.00 0.00 H new ATOM 0 HA ASP A 60 -0.700 -3.734 -11.761 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -1.769 -5.904 -11.915 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -2.941 -5.485 -10.681 1.00 0.00 H new ATOM 916 N ARG A 61 -2.795 -2.843 -9.375 1.00 0.00 N ATOM 917 CA ARG A 61 -3.706 -1.818 -8.883 1.00 0.00 C ATOM 918 C ARG A 61 -3.102 -0.421 -8.953 1.00 0.00 C ATOM 919 O ARG A 61 -1.920 -0.218 -8.646 1.00 0.00 O ATOM 920 CB ARG A 61 -4.089 -2.117 -7.441 1.00 0.00 C ATOM 921 CG ARG A 61 -4.669 -3.499 -7.237 1.00 0.00 C ATOM 922 CD ARG A 61 -4.954 -3.746 -5.771 1.00 0.00 C ATOM 923 NE ARG A 61 -5.403 -5.110 -5.521 1.00 0.00 N ATOM 924 CZ ARG A 61 -5.198 -5.757 -4.380 1.00 0.00 C ATOM 925 NH1 ARG A 61 -4.515 -5.182 -3.399 1.00 0.00 N ATOM 926 NH2 ARG A 61 -5.660 -6.989 -4.230 1.00 0.00 N ATOM 0 H ARG A 61 -2.631 -3.604 -8.715 1.00 0.00 H new ATOM 0 HA ARG A 61 -4.585 -1.837 -9.527 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -3.207 -2.007 -6.810 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -4.815 -1.376 -7.106 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -5.588 -3.602 -7.814 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -3.972 -4.250 -7.609 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -4.054 -3.549 -5.189 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -5.715 -3.046 -5.427 1.00 0.00 H new ATOM 0 HE ARG A 61 -5.904 -5.595 -6.266 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -4.145 -4.239 -3.520 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -4.360 -5.683 -2.524 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -6.172 -7.438 -4.990 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -5.504 -7.489 -3.355 1.00 0.00 H new ATOM 940 N ARG A 62 -3.924 0.531 -9.364 1.00 0.00 N ATOM 941 CA ARG A 62 -3.542 1.929 -9.363 1.00 0.00 C ATOM 942 C ARG A 62 -4.250 2.636 -8.213 1.00 0.00 C ATOM 943 O ARG A 62 -5.463 2.511 -8.053 1.00 0.00 O ATOM 944 CB ARG A 62 -3.911 2.593 -10.692 1.00 0.00 C ATOM 945 CG ARG A 62 -3.254 3.946 -10.889 1.00 0.00 C ATOM 946 CD ARG A 62 -3.693 4.602 -12.189 1.00 0.00 C ATOM 947 NE ARG A 62 -3.592 3.695 -13.334 1.00 0.00 N ATOM 948 CZ ARG A 62 -2.504 3.550 -14.092 1.00 0.00 C ATOM 949 NH1 ARG A 62 -1.380 4.198 -13.801 1.00 0.00 N ATOM 950 NH2 ARG A 62 -2.547 2.744 -15.144 1.00 0.00 N ATOM 0 H ARG A 62 -4.869 0.355 -9.705 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.462 2.004 -9.235 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -3.623 1.934 -11.512 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -4.993 2.711 -10.743 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -3.503 4.597 -10.051 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -2.170 3.828 -10.889 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -4.723 4.945 -12.090 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -3.080 5.484 -12.373 1.00 0.00 H new ATOM 0 HE ARG A 62 -4.411 3.135 -13.569 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -1.342 4.815 -12.990 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -0.555 4.078 -14.389 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -3.406 2.242 -15.367 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -1.721 2.626 -15.730 1.00 0.00 H new ATOM 964 N TYR A 63 -3.492 3.360 -7.409 1.00 0.00 N ATOM 965 CA TYR A 63 -4.039 4.012 -6.231 1.00 0.00 C ATOM 966 C TYR A 63 -4.069 5.521 -6.439 1.00 0.00 C ATOM 967 O TYR A 63 -3.139 6.090 -7.013 1.00 0.00 O ATOM 968 CB TYR A 63 -3.191 3.675 -4.997 1.00 0.00 C ATOM 969 CG TYR A 63 -2.963 2.191 -4.792 1.00 0.00 C ATOM 970 CD1 TYR A 63 -3.903 1.411 -4.140 1.00 0.00 C ATOM 971 CD2 TYR A 63 -1.806 1.573 -5.254 1.00 0.00 C ATOM 972 CE1 TYR A 63 -3.706 0.057 -3.953 1.00 0.00 C ATOM 973 CE2 TYR A 63 -1.599 0.217 -5.069 1.00 0.00 C ATOM 974 CZ TYR A 63 -2.555 -0.537 -4.419 1.00 0.00 C ATOM 975 OH TYR A 63 -2.360 -1.888 -4.233 1.00 0.00 O ATOM 0 H TYR A 63 -2.493 3.512 -7.550 1.00 0.00 H new ATOM 0 HA TYR A 63 -5.055 3.652 -6.071 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -2.225 4.172 -5.086 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -3.678 4.083 -4.112 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -4.808 1.870 -3.770 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -1.057 2.160 -5.765 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -4.452 -0.534 -3.443 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -0.694 -0.249 -5.431 1.00 0.00 H new ATOM 0 HH TYR A 63 -1.499 -2.151 -4.621 1.00 0.00 H new ATOM 985 N ILE A 64 -5.134 6.161 -5.986 1.00 0.00 N ATOM 986 CA ILE A 64 -5.274 7.601 -6.110 1.00 0.00 C ATOM 987 C ILE A 64 -5.685 8.207 -4.769 1.00 0.00 C ATOM 988 O ILE A 64 -6.420 7.588 -3.996 1.00 0.00 O ATOM 989 CB ILE A 64 -6.307 7.962 -7.201 1.00 0.00 C ATOM 990 CG1 ILE A 64 -6.317 9.473 -7.468 1.00 0.00 C ATOM 991 CG2 ILE A 64 -7.697 7.477 -6.811 1.00 0.00 C ATOM 992 CD1 ILE A 64 -7.240 9.888 -8.592 1.00 0.00 C ATOM 0 H ILE A 64 -5.920 5.701 -5.526 1.00 0.00 H new ATOM 0 HA ILE A 64 -4.310 8.015 -6.405 1.00 0.00 H new ATOM 0 HB ILE A 64 -6.014 7.457 -8.121 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -6.614 9.992 -6.556 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -5.304 9.798 -7.704 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -8.408 7.742 -7.594 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -7.683 6.394 -6.685 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -7.997 7.947 -5.874 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -7.193 10.969 -8.721 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -6.931 9.399 -9.516 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -8.262 9.596 -8.350 1.00 0.00 H new ATOM 1004 N HIS A 65 -5.193 9.404 -4.481 1.00 0.00 N ATOM 1005 CA HIS A 65 -5.496 10.069 -3.224 1.00 0.00 C ATOM 1006 C HIS A 65 -6.946 10.561 -3.206 1.00 0.00 C ATOM 1007 O HIS A 65 -7.494 10.945 -4.243 1.00 0.00 O ATOM 1008 CB HIS A 65 -4.529 11.234 -2.989 1.00 0.00 C ATOM 1009 CG HIS A 65 -4.690 11.893 -1.651 1.00 0.00 C ATOM 1010 ND1 HIS A 65 -5.288 13.124 -1.523 1.00 0.00 N ATOM 1011 CD2 HIS A 65 -4.322 11.448 -0.427 1.00 0.00 C ATOM 1012 CE1 HIS A 65 -5.265 13.398 -0.228 1.00 0.00 C ATOM 1013 NE2 HIS A 65 -4.692 12.411 0.477 1.00 0.00 N ATOM 0 H HIS A 65 -4.582 9.934 -5.102 1.00 0.00 H new ATOM 0 HA HIS A 65 -5.372 9.348 -2.416 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -3.506 10.870 -3.084 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.676 11.979 -3.771 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -3.830 10.512 -0.204 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.659 14.304 0.207 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -4.558 12.382 1.488 1.00 0.00 H new ATOM 1021 N GLU A 66 -7.541 10.542 -2.017 1.00 0.00 N ATOM 1022 CA GLU A 66 -8.935 10.923 -1.805 1.00 0.00 C ATOM 1023 C GLU A 66 -9.301 12.254 -2.473 1.00 0.00 C ATOM 1024 O GLU A 66 -10.328 12.354 -3.147 1.00 0.00 O ATOM 1025 CB GLU A 66 -9.209 10.991 -0.298 1.00 0.00 C ATOM 1026 CG GLU A 66 -8.314 11.974 0.443 1.00 0.00 C ATOM 1027 CD GLU A 66 -8.538 11.977 1.940 1.00 0.00 C ATOM 1028 OE1 GLU A 66 -9.642 12.355 2.382 1.00 0.00 O ATOM 1029 OE2 GLU A 66 -7.601 11.615 2.676 1.00 0.00 O ATOM 0 H GLU A 66 -7.063 10.258 -1.162 1.00 0.00 H new ATOM 0 HA GLU A 66 -9.561 10.164 -2.274 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -10.250 11.271 -0.139 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -9.077 9.998 0.132 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -7.271 11.730 0.239 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -8.488 12.977 0.055 1.00 0.00 H new ATOM 1036 N SER A 67 -8.452 13.263 -2.307 1.00 0.00 N ATOM 1037 CA SER A 67 -8.759 14.604 -2.774 1.00 0.00 C ATOM 1038 C SER A 67 -8.731 14.678 -4.295 1.00 0.00 C ATOM 1039 O SER A 67 -9.538 15.376 -4.904 1.00 0.00 O ATOM 1040 CB SER A 67 -7.772 15.605 -2.170 1.00 0.00 C ATOM 1041 OG SER A 67 -8.071 16.932 -2.568 1.00 0.00 O ATOM 0 H SER A 67 -7.544 13.174 -1.851 1.00 0.00 H new ATOM 0 HA SER A 67 -9.768 14.858 -2.448 1.00 0.00 H new ATOM 0 HB2 SER A 67 -7.800 15.535 -1.083 1.00 0.00 H new ATOM 0 HB3 SER A 67 -6.758 15.351 -2.480 1.00 0.00 H new ATOM 0 HG SER A 67 -7.424 17.548 -2.165 1.00 0.00 H new ATOM 1047 N PHE A 68 -7.816 13.940 -4.904 1.00 0.00 N ATOM 1048 CA PHE A 68 -7.651 13.969 -6.346 1.00 0.00 C ATOM 1049 C PHE A 68 -8.717 13.129 -7.039 1.00 0.00 C ATOM 1050 O PHE A 68 -8.970 13.288 -8.234 1.00 0.00 O ATOM 1051 CB PHE A 68 -6.260 13.466 -6.717 1.00 0.00 C ATOM 1052 CG PHE A 68 -5.152 14.387 -6.278 1.00 0.00 C ATOM 1053 CD1 PHE A 68 -4.653 14.328 -4.985 1.00 0.00 C ATOM 1054 CD2 PHE A 68 -4.615 15.314 -7.156 1.00 0.00 C ATOM 1055 CE1 PHE A 68 -3.634 15.169 -4.583 1.00 0.00 C ATOM 1056 CE2 PHE A 68 -3.597 16.158 -6.756 1.00 0.00 C ATOM 1057 CZ PHE A 68 -3.108 16.088 -5.467 1.00 0.00 C ATOM 0 H PHE A 68 -7.175 13.312 -4.419 1.00 0.00 H new ATOM 0 HA PHE A 68 -7.764 14.999 -6.684 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -6.105 12.485 -6.268 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -6.206 13.335 -7.798 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -5.066 13.617 -4.285 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -4.996 15.378 -8.164 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -3.249 15.107 -3.576 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -3.184 16.873 -7.452 1.00 0.00 H new ATOM 0 HZ PHE A 68 -2.316 16.751 -5.152 1.00 0.00 H new ATOM 1067 N ALA A 69 -9.347 12.251 -6.276 1.00 0.00 N ATOM 1068 CA ALA A 69 -10.342 11.340 -6.824 1.00 0.00 C ATOM 1069 C ALA A 69 -11.712 12.006 -6.897 1.00 0.00 C ATOM 1070 O ALA A 69 -12.173 12.375 -7.979 1.00 0.00 O ATOM 1071 CB ALA A 69 -10.405 10.067 -5.991 1.00 0.00 C ATOM 0 H ALA A 69 -9.188 12.149 -5.274 1.00 0.00 H new ATOM 0 HA ALA A 69 -10.045 11.078 -7.839 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -11.153 9.394 -6.411 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -9.431 9.578 -6.000 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -10.677 10.316 -4.965 1.00 0.00 H new