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 -113:sc= 1.55 USER MOD Set 1.2: A 40 HIS : no HE2:sc= 1.76 K(o=4.4,f=-13!) USER MOD Set 1.3: A 56 CYS SG : rot 180:sc= -0.45 USER MOD Set 1.4: A 59 CYS SG : rot -130:sc= 0.534 USER MOD Set 1.5: A 63 TYR OH : rot 49:sc= 1 USER MOD Single : A 25 SER OG : rot -65:sc= 1.24 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.0401 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=-0.00215 X(o=-0.0021,f=0) USER MOD Single : A 51 THR OG1 : rot 180:sc=-0.00885 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 HIS : no HD1:sc= 0.588 K(o=0.59,f=-4.2!) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 351 N VAL A 22 -7.392 1.815 -5.860 1.00 0.00 N ATOM 352 CA VAL A 22 -7.712 2.089 -4.465 1.00 0.00 C ATOM 353 C VAL A 22 -7.640 3.580 -4.167 1.00 0.00 C ATOM 354 O VAL A 22 -6.730 4.273 -4.626 1.00 0.00 O ATOM 355 CB VAL A 22 -6.757 1.336 -3.514 1.00 0.00 C ATOM 356 CG1 VAL A 22 -7.173 1.527 -2.064 1.00 0.00 C ATOM 357 CG2 VAL A 22 -6.713 -0.140 -3.863 1.00 0.00 C ATOM 0 HA VAL A 22 -8.731 1.740 -4.298 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.757 1.752 -3.639 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.485 0.987 -1.414 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.150 2.588 -1.816 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.183 1.143 -1.922 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.035 -0.655 -3.182 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.712 -0.566 -3.771 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.360 -0.261 -4.887 1.00 0.00 H new ATOM 367 N VAL A 23 -8.609 4.065 -3.409 1.00 0.00 N ATOM 368 CA VAL A 23 -8.605 5.448 -2.954 1.00 0.00 C ATOM 369 C VAL A 23 -7.993 5.511 -1.560 1.00 0.00 C ATOM 370 O VAL A 23 -8.481 4.859 -0.635 1.00 0.00 O ATOM 371 CB VAL A 23 -10.027 6.045 -2.913 1.00 0.00 C ATOM 372 CG1 VAL A 23 -9.990 7.509 -2.493 1.00 0.00 C ATOM 373 CG2 VAL A 23 -10.712 5.889 -4.265 1.00 0.00 C ATOM 0 H VAL A 23 -9.412 3.520 -3.094 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.018 6.034 -3.661 1.00 0.00 H new ATOM 0 HB VAL A 23 -10.605 5.496 -2.170 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.004 7.907 -2.472 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.547 7.592 -1.501 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.392 8.077 -3.206 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -11.714 6.316 -4.217 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.133 6.408 -5.028 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -10.780 4.831 -4.518 1.00 0.00 H new ATOM 383 N VAL A 24 -6.926 6.279 -1.412 1.00 0.00 N ATOM 384 CA VAL A 24 -6.191 6.328 -0.154 1.00 0.00 C ATOM 385 C VAL A 24 -6.126 7.743 0.411 1.00 0.00 C ATOM 386 O VAL A 24 -6.111 8.728 -0.330 1.00 0.00 O ATOM 387 CB VAL A 24 -4.756 5.781 -0.309 1.00 0.00 C ATOM 388 CG1 VAL A 24 -4.781 4.296 -0.627 1.00 0.00 C ATOM 389 CG2 VAL A 24 -3.995 6.546 -1.384 1.00 0.00 C ATOM 0 H VAL A 24 -6.548 6.878 -2.146 1.00 0.00 H new ATOM 0 HA VAL A 24 -6.741 5.694 0.542 1.00 0.00 H new ATOM 0 HB VAL A 24 -4.237 5.922 0.639 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -3.760 3.929 -0.732 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.278 3.759 0.181 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.323 4.132 -1.558 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -2.987 6.141 -1.474 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.513 6.445 -2.338 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -3.940 7.600 -1.111 1.00 0.00 H new ATOM 399 N SER A 25 -6.116 7.822 1.731 1.00 0.00 N ATOM 400 CA SER A 25 -5.977 9.079 2.434 1.00 0.00 C ATOM 401 C SER A 25 -4.556 9.224 2.969 1.00 0.00 C ATOM 402 O SER A 25 -4.108 10.323 3.302 1.00 0.00 O ATOM 403 CB SER A 25 -6.972 9.115 3.589 1.00 0.00 C ATOM 404 OG SER A 25 -8.284 8.813 3.139 1.00 0.00 O ATOM 0 H SER A 25 -6.205 7.012 2.344 1.00 0.00 H new ATOM 0 HA SER A 25 -6.178 9.903 1.750 1.00 0.00 H new ATOM 0 HB2 SER A 25 -6.672 8.399 4.354 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.961 10.101 4.053 1.00 0.00 H new ATOM 0 HG SER A 25 -8.588 9.513 2.524 1.00 0.00 H new ATOM 410 N THR A 26 -3.852 8.102 3.034 1.00 0.00 N ATOM 411 CA THR A 26 -2.513 8.054 3.597 1.00 0.00 C ATOM 412 C THR A 26 -1.446 8.218 2.518 1.00 0.00 C ATOM 413 O THR A 26 -1.685 7.916 1.348 1.00 0.00 O ATOM 414 CB THR A 26 -2.300 6.725 4.347 1.00 0.00 C ATOM 415 OG1 THR A 26 -2.882 5.645 3.597 1.00 0.00 O ATOM 416 CG2 THR A 26 -2.923 6.780 5.734 1.00 0.00 C ATOM 0 H THR A 26 -4.194 7.202 2.698 1.00 0.00 H new ATOM 0 HA THR A 26 -2.416 8.885 4.296 1.00 0.00 H new ATOM 0 HB THR A 26 -1.228 6.559 4.456 1.00 0.00 H new ATOM 0 HG1 THR A 26 -2.743 4.802 4.076 1.00 0.00 H new ATOM 0 HG21 THR A 26 -2.760 5.831 6.244 1.00 0.00 H new ATOM 0 HG22 THR A 26 -2.463 7.584 6.308 1.00 0.00 H new ATOM 0 HG23 THR A 26 -3.994 6.965 5.645 1.00 0.00 H new ATOM 424 N TRP A 27 -0.274 8.707 2.913 1.00 0.00 N ATOM 425 CA TRP A 27 0.819 8.902 1.976 1.00 0.00 C ATOM 426 C TRP A 27 1.530 7.584 1.701 1.00 0.00 C ATOM 427 O TRP A 27 1.669 7.168 0.551 1.00 0.00 O ATOM 428 CB TRP A 27 1.803 9.933 2.524 1.00 0.00 C ATOM 429 CG TRP A 27 1.179 11.270 2.781 1.00 0.00 C ATOM 430 CD1 TRP A 27 0.920 11.835 3.996 1.00 0.00 C ATOM 431 CD2 TRP A 27 0.723 12.205 1.798 1.00 0.00 C ATOM 432 NE1 TRP A 27 0.342 13.068 3.827 1.00 0.00 N ATOM 433 CE2 TRP A 27 0.211 13.317 2.489 1.00 0.00 C ATOM 434 CE3 TRP A 27 0.709 12.212 0.402 1.00 0.00 C ATOM 435 CZ2 TRP A 27 -0.319 14.422 1.829 1.00 0.00 C ATOM 436 CZ3 TRP A 27 0.182 13.308 -0.252 1.00 0.00 C ATOM 437 CH2 TRP A 27 -0.322 14.402 0.463 1.00 0.00 C ATOM 0 H TRP A 27 -0.061 8.974 3.874 1.00 0.00 H new ATOM 0 HA TRP A 27 0.409 9.273 1.036 1.00 0.00 H new ATOM 0 HB2 TRP A 27 2.234 9.557 3.452 1.00 0.00 H new ATOM 0 HB3 TRP A 27 2.624 10.053 1.817 1.00 0.00 H new ATOM 0 HD1 TRP A 27 1.138 11.379 4.950 1.00 0.00 H new ATOM 0 HE1 TRP A 27 0.056 13.697 4.578 1.00 0.00 H new ATOM 0 HE3 TRP A 27 1.103 11.376 -0.156 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -0.714 15.265 2.377 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 0.158 13.322 -1.332 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -0.721 15.248 -0.077 1.00 0.00 H new ATOM 448 N LYS A 28 1.989 6.932 2.761 1.00 0.00 N ATOM 449 CA LYS A 28 2.599 5.615 2.637 1.00 0.00 C ATOM 450 C LYS A 28 1.551 4.544 2.893 1.00 0.00 C ATOM 451 O LYS A 28 0.935 4.514 3.959 1.00 0.00 O ATOM 452 CB LYS A 28 3.763 5.450 3.616 1.00 0.00 C ATOM 453 CG LYS A 28 4.943 6.361 3.326 1.00 0.00 C ATOM 454 CD LYS A 28 6.110 6.071 4.258 1.00 0.00 C ATOM 455 CE LYS A 28 6.605 4.639 4.101 1.00 0.00 C ATOM 456 NZ LYS A 28 7.740 4.340 5.010 1.00 0.00 N ATOM 0 H LYS A 28 1.951 7.293 3.714 1.00 0.00 H new ATOM 0 HA LYS A 28 2.992 5.511 1.626 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.405 5.645 4.627 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.101 4.414 3.592 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.260 6.230 2.291 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.637 7.401 3.436 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.925 6.764 4.049 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.804 6.240 5.290 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.787 3.948 4.304 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.914 4.473 3.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.046 3.356 4.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.531 4.982 4.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.439 4.473 5.997 1.00 0.00 H new ATOM 470 N VAL A 29 1.347 3.678 1.919 1.00 0.00 N ATOM 471 CA VAL A 29 0.323 2.650 2.019 1.00 0.00 C ATOM 472 C VAL A 29 0.966 1.272 2.002 1.00 0.00 C ATOM 473 O VAL A 29 2.034 1.081 1.416 1.00 0.00 O ATOM 474 CB VAL A 29 -0.685 2.734 0.854 1.00 0.00 C ATOM 475 CG1 VAL A 29 -1.991 2.031 1.208 1.00 0.00 C ATOM 476 CG2 VAL A 29 -0.942 4.181 0.444 1.00 0.00 C ATOM 0 H VAL A 29 1.876 3.664 1.047 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.209 2.813 2.957 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.244 2.220 0.000 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -2.683 2.106 0.369 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.792 0.981 1.422 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.432 2.503 2.086 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.656 4.205 -0.379 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.347 4.733 1.292 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.006 4.641 0.125 1.00 0.00 H new ATOM 486 N ALA A 30 0.307 0.320 2.627 1.00 0.00 N ATOM 487 CA ALA A 30 0.794 -1.044 2.669 1.00 0.00 C ATOM 488 C ALA A 30 0.079 -1.876 1.619 1.00 0.00 C ATOM 489 O ALA A 30 -1.100 -2.206 1.769 1.00 0.00 O ATOM 490 CB ALA A 30 0.588 -1.642 4.055 1.00 0.00 C ATOM 0 H ALA A 30 -0.575 0.467 3.117 1.00 0.00 H new ATOM 0 HA ALA A 30 1.863 -1.045 2.454 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.959 -2.667 4.068 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.131 -1.050 4.791 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.474 -1.638 4.299 1.00 0.00 H new ATOM 496 N CYS A 31 0.786 -2.200 0.548 1.00 0.00 N ATOM 497 CA CYS A 31 0.199 -2.967 -0.536 1.00 0.00 C ATOM 498 C CYS A 31 0.398 -4.451 -0.279 1.00 0.00 C ATOM 499 O CYS A 31 1.444 -4.867 0.213 1.00 0.00 O ATOM 500 CB CYS A 31 0.809 -2.571 -1.881 1.00 0.00 C ATOM 501 SG CYS A 31 0.003 -3.318 -3.318 1.00 0.00 S ATOM 0 H CYS A 31 1.763 -1.944 0.407 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.868 -2.750 -0.577 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.767 -1.486 -1.980 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.862 -2.851 -1.885 1.00 0.00 H new ATOM 0 HG CYS A 31 0.825 -4.141 -3.898 1.00 0.00 H new ATOM 507 N ASP A 32 -0.608 -5.235 -0.617 1.00 0.00 N ATOM 508 CA ASP A 32 -0.612 -6.656 -0.296 1.00 0.00 C ATOM 509 C ASP A 32 -1.084 -7.475 -1.495 1.00 0.00 C ATOM 510 O ASP A 32 -1.621 -8.572 -1.355 1.00 0.00 O ATOM 511 CB ASP A 32 -1.501 -6.891 0.931 1.00 0.00 C ATOM 512 CG ASP A 32 -1.361 -8.283 1.520 1.00 0.00 C ATOM 513 OD1 ASP A 32 -0.251 -8.641 1.961 1.00 0.00 O ATOM 514 OD2 ASP A 32 -2.370 -9.019 1.558 1.00 0.00 O ATOM 0 H ASP A 32 -1.438 -4.914 -1.116 1.00 0.00 H new ATOM 0 HA ASP A 32 0.401 -6.983 -0.061 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -1.254 -6.155 1.696 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -2.542 -6.725 0.653 1.00 0.00 H new ATOM 519 N GLY A 33 -0.877 -6.923 -2.686 1.00 0.00 N ATOM 520 CA GLY A 33 -1.167 -7.655 -3.903 1.00 0.00 C ATOM 521 C GLY A 33 -2.527 -7.338 -4.487 1.00 0.00 C ATOM 522 O GLY A 33 -3.043 -6.228 -4.332 1.00 0.00 O ATOM 0 H GLY A 33 -0.513 -5.981 -2.829 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.400 -7.430 -4.644 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.108 -8.724 -3.698 1.00 0.00 H new ATOM 591 N HIS A 40 1.441 -10.288 -4.199 1.00 0.00 N ATOM 592 CA HIS A 40 2.726 -10.120 -3.531 1.00 0.00 C ATOM 593 C HIS A 40 2.495 -9.828 -2.045 1.00 0.00 C ATOM 594 O HIS A 40 1.383 -9.474 -1.655 1.00 0.00 O ATOM 595 CB HIS A 40 3.541 -8.988 -4.194 1.00 0.00 C ATOM 596 CG HIS A 40 2.936 -7.618 -4.063 1.00 0.00 C ATOM 597 ND1 HIS A 40 3.019 -6.854 -2.921 1.00 0.00 N ATOM 598 CD2 HIS A 40 2.247 -6.869 -4.963 1.00 0.00 C ATOM 599 CE1 HIS A 40 2.398 -5.699 -3.150 1.00 0.00 C ATOM 600 NE2 HIS A 40 1.911 -5.651 -4.375 1.00 0.00 N ATOM 0 HA HIS A 40 3.301 -11.041 -3.625 1.00 0.00 H new ATOM 0 HB2 HIS A 40 4.539 -8.973 -3.756 1.00 0.00 H new ATOM 0 HB3 HIS A 40 3.661 -9.217 -5.253 1.00 0.00 H new ATOM 0 HD1 HIS A 40 3.477 -7.126 -2.051 1.00 0.00 H new ATOM 0 HD2 HIS A 40 2.000 -7.169 -5.971 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.305 -4.903 -2.426 1.00 0.00 H new ATOM 608 N PRO A 41 3.526 -9.984 -1.196 1.00 0.00 N ATOM 609 CA PRO A 41 3.405 -9.727 0.244 1.00 0.00 C ATOM 610 C PRO A 41 3.319 -8.235 0.570 1.00 0.00 C ATOM 611 O PRO A 41 3.413 -7.384 -0.318 1.00 0.00 O ATOM 612 CB PRO A 41 4.691 -10.326 0.815 1.00 0.00 C ATOM 613 CG PRO A 41 5.676 -10.233 -0.297 1.00 0.00 C ATOM 614 CD PRO A 41 4.889 -10.425 -1.564 1.00 0.00 C ATOM 0 HA PRO A 41 2.493 -10.157 0.659 1.00 0.00 H new ATOM 0 HB2 PRO A 41 5.030 -9.774 1.692 1.00 0.00 H new ATOM 0 HB3 PRO A 41 4.542 -11.360 1.127 1.00 0.00 H new ATOM 0 HG2 PRO A 41 6.179 -9.266 -0.293 1.00 0.00 H new ATOM 0 HG3 PRO A 41 6.449 -10.995 -0.198 1.00 0.00 H new ATOM 0 HD2 PRO A 41 5.295 -9.831 -2.383 1.00 0.00 H new ATOM 0 HD3 PRO A 41 4.900 -11.465 -1.889 1.00 0.00 H new ATOM 622 N ARG A 42 3.151 -7.930 1.847 1.00 0.00 N ATOM 623 CA ARG A 42 3.000 -6.553 2.304 1.00 0.00 C ATOM 624 C ARG A 42 4.233 -5.713 1.975 1.00 0.00 C ATOM 625 O ARG A 42 5.326 -5.964 2.485 1.00 0.00 O ATOM 626 CB ARG A 42 2.749 -6.526 3.810 1.00 0.00 C ATOM 627 CG ARG A 42 2.468 -5.135 4.362 1.00 0.00 C ATOM 628 CD ARG A 42 2.354 -5.153 5.879 1.00 0.00 C ATOM 629 NE ARG A 42 1.305 -6.062 6.345 1.00 0.00 N ATOM 630 CZ ARG A 42 1.429 -6.868 7.399 1.00 0.00 C ATOM 631 NH1 ARG A 42 2.567 -6.897 8.089 1.00 0.00 N ATOM 632 NH2 ARG A 42 0.416 -7.651 7.754 1.00 0.00 N ATOM 0 H ARG A 42 3.115 -8.624 2.594 1.00 0.00 H new ATOM 0 HA ARG A 42 2.146 -6.122 1.781 1.00 0.00 H new ATOM 0 HB2 ARG A 42 1.904 -7.175 4.040 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.618 -6.941 4.321 1.00 0.00 H new ATOM 0 HG2 ARG A 42 3.266 -4.455 4.064 1.00 0.00 H new ATOM 0 HG3 ARG A 42 1.544 -4.750 3.931 1.00 0.00 H new ATOM 0 HD2 ARG A 42 3.309 -5.453 6.310 1.00 0.00 H new ATOM 0 HD3 ARG A 42 2.145 -4.145 6.238 1.00 0.00 H new ATOM 0 HE ARG A 42 0.424 -6.079 5.831 1.00 0.00 H new ATOM 0 HH11 ARG A 42 3.347 -6.301 7.811 1.00 0.00 H new ATOM 0 HH12 ARG A 42 2.659 -7.515 8.895 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -0.453 -7.634 7.220 1.00 0.00 H new ATOM 0 HH22 ARG A 42 0.507 -8.269 8.560 1.00 0.00 H new ATOM 646 N VAL A 43 4.047 -4.722 1.116 1.00 0.00 N ATOM 647 CA VAL A 43 5.117 -3.799 0.777 1.00 0.00 C ATOM 648 C VAL A 43 4.692 -2.375 1.083 1.00 0.00 C ATOM 649 O VAL A 43 3.520 -2.100 1.351 1.00 0.00 O ATOM 650 CB VAL A 43 5.528 -3.909 -0.711 1.00 0.00 C ATOM 651 CG1 VAL A 43 4.463 -3.323 -1.623 1.00 0.00 C ATOM 652 CG2 VAL A 43 6.890 -3.274 -0.975 1.00 0.00 C ATOM 0 H VAL A 43 3.163 -4.537 0.641 1.00 0.00 H new ATOM 0 HA VAL A 43 5.982 -4.067 1.384 1.00 0.00 H new ATOM 0 HB VAL A 43 5.618 -4.971 -0.940 1.00 0.00 H new ATOM 0 HG11 VAL A 43 4.782 -3.416 -2.661 1.00 0.00 H new ATOM 0 HG12 VAL A 43 3.526 -3.862 -1.482 1.00 0.00 H new ATOM 0 HG13 VAL A 43 4.316 -2.270 -1.381 1.00 0.00 H new ATOM 0 HG21 VAL A 43 7.139 -3.374 -2.031 1.00 0.00 H new ATOM 0 HG22 VAL A 43 6.857 -2.218 -0.708 1.00 0.00 H new ATOM 0 HG23 VAL A 43 7.648 -3.776 -0.374 1.00 0.00 H new ATOM 662 N TRP A 44 5.647 -1.480 1.014 1.00 0.00 N ATOM 663 CA TRP A 44 5.426 -0.091 1.346 1.00 0.00 C ATOM 664 C TRP A 44 5.422 0.777 0.096 1.00 0.00 C ATOM 665 O TRP A 44 6.455 0.961 -0.544 1.00 0.00 O ATOM 666 CB TRP A 44 6.512 0.388 2.302 1.00 0.00 C ATOM 667 CG TRP A 44 6.459 -0.270 3.643 1.00 0.00 C ATOM 668 CD1 TRP A 44 7.296 -1.242 4.111 1.00 0.00 C ATOM 669 CD2 TRP A 44 5.513 -0.014 4.684 1.00 0.00 C ATOM 670 NE1 TRP A 44 6.931 -1.603 5.384 1.00 0.00 N ATOM 671 CE2 TRP A 44 5.838 -0.865 5.759 1.00 0.00 C ATOM 672 CE3 TRP A 44 4.423 0.851 4.816 1.00 0.00 C ATOM 673 CZ2 TRP A 44 5.109 -0.878 6.944 1.00 0.00 C ATOM 674 CZ3 TRP A 44 3.704 0.838 5.995 1.00 0.00 C ATOM 675 CH2 TRP A 44 4.051 -0.021 7.045 1.00 0.00 C ATOM 0 H TRP A 44 6.602 -1.693 0.726 1.00 0.00 H new ATOM 0 HA TRP A 44 4.451 -0.005 1.825 1.00 0.00 H new ATOM 0 HB2 TRP A 44 7.488 0.202 1.853 1.00 0.00 H new ATOM 0 HB3 TRP A 44 6.421 1.466 2.431 1.00 0.00 H new ATOM 0 HD1 TRP A 44 8.124 -1.665 3.561 1.00 0.00 H new ATOM 0 HE1 TRP A 44 7.397 -2.306 5.958 1.00 0.00 H new ATOM 0 HE3 TRP A 44 4.148 1.517 4.011 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 5.371 -1.542 7.755 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 2.860 1.502 6.109 1.00 0.00 H new ATOM 0 HH2 TRP A 44 3.469 -0.005 7.955 1.00 0.00 H new ATOM 686 N LEU A 45 4.262 1.298 -0.250 1.00 0.00 N ATOM 687 CA LEU A 45 4.147 2.223 -1.355 1.00 0.00 C ATOM 688 C LEU A 45 3.957 3.624 -0.810 1.00 0.00 C ATOM 689 O LEU A 45 3.653 3.795 0.367 1.00 0.00 O ATOM 690 CB LEU A 45 2.976 1.842 -2.257 1.00 0.00 C ATOM 691 CG LEU A 45 3.124 0.512 -2.998 1.00 0.00 C ATOM 692 CD1 LEU A 45 1.904 0.252 -3.866 1.00 0.00 C ATOM 693 CD2 LEU A 45 4.389 0.510 -3.841 1.00 0.00 C ATOM 0 H LEU A 45 3.382 1.094 0.223 1.00 0.00 H new ATOM 0 HA LEU A 45 5.058 2.184 -1.952 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.071 1.802 -1.651 1.00 0.00 H new ATOM 0 HB3 LEU A 45 2.833 2.634 -2.992 1.00 0.00 H new ATOM 0 HG LEU A 45 3.201 -0.288 -2.262 1.00 0.00 H new ATOM 0 HD11 LEU A 45 2.024 -0.698 -4.387 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.013 0.212 -3.239 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.799 1.055 -4.595 1.00 0.00 H new ATOM 0 HD21 LEU A 45 4.478 -0.444 -4.361 1.00 0.00 H new ATOM 0 HD22 LEU A 45 4.341 1.318 -4.571 1.00 0.00 H new ATOM 0 HD23 LEU A 45 5.256 0.654 -3.196 1.00 0.00 H new ATOM 705 N SER A 46 4.123 4.616 -1.656 1.00 0.00 N ATOM 706 CA SER A 46 4.026 5.992 -1.220 1.00 0.00 C ATOM 707 C SER A 46 3.474 6.860 -2.338 1.00 0.00 C ATOM 708 O SER A 46 3.950 6.800 -3.471 1.00 0.00 O ATOM 709 CB SER A 46 5.405 6.496 -0.783 1.00 0.00 C ATOM 710 OG SER A 46 5.328 7.776 -0.176 1.00 0.00 O ATOM 0 H SER A 46 4.326 4.497 -2.649 1.00 0.00 H new ATOM 0 HA SER A 46 3.344 6.049 -0.371 1.00 0.00 H new ATOM 0 HB2 SER A 46 5.846 5.787 -0.082 1.00 0.00 H new ATOM 0 HB3 SER A 46 6.066 6.543 -1.648 1.00 0.00 H new ATOM 0 HG SER A 46 6.225 8.066 0.092 1.00 0.00 H new ATOM 716 N ILE A 47 2.457 7.644 -2.015 1.00 0.00 N ATOM 717 CA ILE A 47 1.894 8.602 -2.953 1.00 0.00 C ATOM 718 C ILE A 47 2.896 9.725 -3.198 1.00 0.00 C ATOM 719 O ILE A 47 3.234 10.474 -2.276 1.00 0.00 O ATOM 720 CB ILE A 47 0.569 9.194 -2.417 1.00 0.00 C ATOM 721 CG1 ILE A 47 -0.481 8.091 -2.251 1.00 0.00 C ATOM 722 CG2 ILE A 47 0.050 10.291 -3.334 1.00 0.00 C ATOM 723 CD1 ILE A 47 -0.845 7.389 -3.543 1.00 0.00 C ATOM 0 H ILE A 47 2.002 7.635 -1.102 1.00 0.00 H new ATOM 0 HA ILE A 47 1.683 8.084 -3.888 1.00 0.00 H new ATOM 0 HB ILE A 47 0.767 9.637 -1.441 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.109 7.353 -1.541 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.383 8.524 -1.818 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -0.882 10.689 -2.933 1.00 0.00 H new ATOM 0 HG22 ILE A 47 0.788 11.090 -3.399 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.128 9.880 -4.328 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.593 6.622 -3.342 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -1.249 8.114 -4.250 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.045 6.925 -3.968 1.00 0.00 H new ATOM 735 N PRO A 48 3.407 9.833 -4.435 1.00 0.00 N ATOM 736 CA PRO A 48 4.379 10.860 -4.801 1.00 0.00 C ATOM 737 C PRO A 48 3.812 12.258 -4.611 1.00 0.00 C ATOM 738 O PRO A 48 2.754 12.594 -5.148 1.00 0.00 O ATOM 739 CB PRO A 48 4.664 10.590 -6.283 1.00 0.00 C ATOM 740 CG PRO A 48 4.220 9.188 -6.516 1.00 0.00 C ATOM 741 CD PRO A 48 3.078 8.961 -5.573 1.00 0.00 C ATOM 0 HA PRO A 48 5.274 10.818 -4.180 1.00 0.00 H new ATOM 0 HB2 PRO A 48 4.121 11.286 -6.922 1.00 0.00 H new ATOM 0 HB3 PRO A 48 5.724 10.710 -6.509 1.00 0.00 H new ATOM 0 HG2 PRO A 48 3.908 9.043 -7.550 1.00 0.00 H new ATOM 0 HG3 PRO A 48 5.030 8.484 -6.326 1.00 0.00 H new ATOM 0 HD2 PRO A 48 2.123 9.230 -6.024 1.00 0.00 H new ATOM 0 HD3 PRO A 48 3.005 7.916 -5.272 1.00 0.00 H new ATOM 749 N HIS A 49 4.529 13.075 -3.857 1.00 0.00 N ATOM 750 CA HIS A 49 4.074 14.423 -3.538 1.00 0.00 C ATOM 751 C HIS A 49 4.256 15.341 -4.743 1.00 0.00 C ATOM 752 O HIS A 49 3.844 16.500 -4.730 1.00 0.00 O ATOM 753 CB HIS A 49 4.843 14.980 -2.337 1.00 0.00 C ATOM 754 CG HIS A 49 4.607 14.232 -1.055 1.00 0.00 C ATOM 755 ND1 HIS A 49 3.879 14.745 -0.003 1.00 0.00 N ATOM 756 CD2 HIS A 49 5.023 13.007 -0.653 1.00 0.00 C ATOM 757 CE1 HIS A 49 3.859 13.870 0.982 1.00 0.00 C ATOM 758 NE2 HIS A 49 4.547 12.805 0.617 1.00 0.00 N ATOM 0 H HIS A 49 5.432 12.829 -3.452 1.00 0.00 H new ATOM 0 HA HIS A 49 3.015 14.377 -3.284 1.00 0.00 H new ATOM 0 HB2 HIS A 49 5.909 14.964 -2.563 1.00 0.00 H new ATOM 0 HB3 HIS A 49 4.563 16.024 -2.193 1.00 0.00 H new ATOM 0 HD2 HIS A 49 5.621 12.315 -1.228 1.00 0.00 H new ATOM 0 HE1 HIS A 49 3.362 14.003 1.931 1.00 0.00 H new ATOM 0 HE2 HIS A 49 4.699 11.971 1.184 1.00 0.00 H new ATOM 767 N GLU A 50 4.883 14.804 -5.778 1.00 0.00 N ATOM 768 CA GLU A 50 5.111 15.535 -7.011 1.00 0.00 C ATOM 769 C GLU A 50 4.198 15.017 -8.118 1.00 0.00 C ATOM 770 O GLU A 50 4.301 15.440 -9.267 1.00 0.00 O ATOM 771 CB GLU A 50 6.572 15.387 -7.437 1.00 0.00 C ATOM 772 CG GLU A 50 7.040 13.938 -7.490 1.00 0.00 C ATOM 773 CD GLU A 50 8.404 13.777 -8.125 1.00 0.00 C ATOM 774 OE1 GLU A 50 8.470 13.632 -9.360 1.00 0.00 O ATOM 775 OE2 GLU A 50 9.413 13.772 -7.389 1.00 0.00 O ATOM 0 H GLU A 50 5.247 13.851 -5.785 1.00 0.00 H new ATOM 0 HA GLU A 50 4.887 16.588 -6.838 1.00 0.00 H new ATOM 0 HB2 GLU A 50 6.705 15.841 -8.419 1.00 0.00 H new ATOM 0 HB3 GLU A 50 7.204 15.941 -6.742 1.00 0.00 H new ATOM 0 HG2 GLU A 50 7.067 13.534 -6.478 1.00 0.00 H new ATOM 0 HG3 GLU A 50 6.314 13.348 -8.049 1.00 0.00 H new ATOM 782 N THR A 51 3.299 14.101 -7.768 1.00 0.00 N ATOM 783 CA THR A 51 2.461 13.452 -8.766 1.00 0.00 C ATOM 784 C THR A 51 1.000 13.371 -8.317 1.00 0.00 C ATOM 785 O THR A 51 0.099 13.799 -9.036 1.00 0.00 O ATOM 786 CB THR A 51 2.993 12.039 -9.079 1.00 0.00 C ATOM 787 OG1 THR A 51 4.411 12.098 -9.297 1.00 0.00 O ATOM 788 CG2 THR A 51 2.312 11.457 -10.307 1.00 0.00 C ATOM 0 H THR A 51 3.134 13.795 -6.809 1.00 0.00 H new ATOM 0 HA THR A 51 2.500 14.061 -9.669 1.00 0.00 H new ATOM 0 HB THR A 51 2.774 11.393 -8.229 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.749 11.200 -9.494 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.707 10.460 -10.504 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.238 11.394 -10.132 1.00 0.00 H new ATOM 0 HG23 THR A 51 2.502 12.099 -11.167 1.00 0.00 H new ATOM 796 N GLY A 52 0.765 12.822 -7.128 1.00 0.00 N ATOM 797 CA GLY A 52 -0.589 12.750 -6.603 1.00 0.00 C ATOM 798 C GLY A 52 -1.167 11.347 -6.634 1.00 0.00 C ATOM 799 O GLY A 52 -2.130 11.049 -5.929 1.00 0.00 O ATOM 0 H GLY A 52 1.484 12.427 -6.521 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.594 13.116 -5.576 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -1.232 13.414 -7.181 1.00 0.00 H new ATOM 803 N PHE A 53 -0.586 10.485 -7.455 1.00 0.00 N ATOM 804 CA PHE A 53 -1.037 9.102 -7.564 1.00 0.00 C ATOM 805 C PHE A 53 0.138 8.204 -7.924 1.00 0.00 C ATOM 806 O PHE A 53 1.178 8.696 -8.371 1.00 0.00 O ATOM 807 CB PHE A 53 -2.154 8.974 -8.610 1.00 0.00 C ATOM 808 CG PHE A 53 -1.755 9.392 -10.002 1.00 0.00 C ATOM 809 CD1 PHE A 53 -1.821 10.722 -10.387 1.00 0.00 C ATOM 810 CD2 PHE A 53 -1.323 8.453 -10.928 1.00 0.00 C ATOM 811 CE1 PHE A 53 -1.461 11.110 -11.664 1.00 0.00 C ATOM 812 CE2 PHE A 53 -0.964 8.834 -12.209 1.00 0.00 C ATOM 813 CZ PHE A 53 -1.032 10.164 -12.575 1.00 0.00 C ATOM 0 H PHE A 53 0.202 10.718 -8.059 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.441 8.788 -6.601 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.492 7.938 -8.638 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -3.004 9.578 -8.292 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -2.158 11.465 -9.680 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.266 7.412 -10.645 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.515 12.150 -11.949 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -0.631 8.093 -12.921 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.750 10.465 -13.573 1.00 0.00 H new ATOM 823 N VAL A 54 -0.013 6.898 -7.728 1.00 0.00 N ATOM 824 CA VAL A 54 1.072 5.970 -8.011 1.00 0.00 C ATOM 825 C VAL A 54 0.543 4.570 -8.306 1.00 0.00 C ATOM 826 O VAL A 54 -0.505 4.163 -7.799 1.00 0.00 O ATOM 827 CB VAL A 54 2.073 5.912 -6.830 1.00 0.00 C ATOM 828 CG1 VAL A 54 1.435 5.297 -5.588 1.00 0.00 C ATOM 829 CG2 VAL A 54 3.345 5.164 -7.216 1.00 0.00 C ATOM 0 H VAL A 54 -0.867 6.463 -7.378 1.00 0.00 H new ATOM 0 HA VAL A 54 1.590 6.339 -8.897 1.00 0.00 H new ATOM 0 HB VAL A 54 2.349 6.938 -6.589 1.00 0.00 H new ATOM 0 HG11 VAL A 54 2.165 5.272 -4.779 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.577 5.897 -5.284 1.00 0.00 H new ATOM 0 HG13 VAL A 54 1.107 4.282 -5.812 1.00 0.00 H new ATOM 0 HG21 VAL A 54 4.026 5.141 -6.365 1.00 0.00 H new ATOM 0 HG22 VAL A 54 3.093 4.144 -7.507 1.00 0.00 H new ATOM 0 HG23 VAL A 54 3.826 5.671 -8.052 1.00 0.00 H new ATOM 839 N GLU A 55 1.263 3.857 -9.156 1.00 0.00 N ATOM 840 CA GLU A 55 0.991 2.455 -9.415 1.00 0.00 C ATOM 841 C GLU A 55 2.227 1.645 -9.046 1.00 0.00 C ATOM 842 O GLU A 55 3.339 2.173 -9.051 1.00 0.00 O ATOM 843 CB GLU A 55 0.616 2.233 -10.883 1.00 0.00 C ATOM 844 CG GLU A 55 -0.565 3.075 -11.338 1.00 0.00 C ATOM 845 CD GLU A 55 -1.088 2.675 -12.700 1.00 0.00 C ATOM 846 OE1 GLU A 55 -0.401 2.930 -13.707 1.00 0.00 O ATOM 847 OE2 GLU A 55 -2.202 2.116 -12.771 1.00 0.00 O ATOM 0 H GLU A 55 2.050 4.233 -9.684 1.00 0.00 H new ATOM 0 HA GLU A 55 0.144 2.130 -8.811 1.00 0.00 H new ATOM 0 HB2 GLU A 55 1.478 2.462 -11.509 1.00 0.00 H new ATOM 0 HB3 GLU A 55 0.382 1.179 -11.035 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -1.369 2.988 -10.607 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -0.268 4.124 -11.363 1.00 0.00 H new ATOM 854 N CYS A 56 2.039 0.379 -8.714 1.00 0.00 N ATOM 855 CA CYS A 56 3.138 -0.442 -8.228 1.00 0.00 C ATOM 856 C CYS A 56 3.860 -1.133 -9.382 1.00 0.00 C ATOM 857 O CYS A 56 3.303 -1.309 -10.464 1.00 0.00 O ATOM 858 CB CYS A 56 2.615 -1.474 -7.225 1.00 0.00 C ATOM 859 SG CYS A 56 3.906 -2.428 -6.387 1.00 0.00 S ATOM 0 H CYS A 56 1.141 -0.102 -8.771 1.00 0.00 H new ATOM 0 HA CYS A 56 3.857 0.206 -7.727 1.00 0.00 H new ATOM 0 HB2 CYS A 56 2.015 -0.960 -6.474 1.00 0.00 H new ATOM 0 HB3 CYS A 56 1.951 -2.164 -7.746 1.00 0.00 H new ATOM 0 HG CYS A 56 3.357 -3.269 -5.561 1.00 0.00 H new ATOM 865 N GLY A 57 5.114 -1.505 -9.146 1.00 0.00 N ATOM 866 CA GLY A 57 5.870 -2.242 -10.139 1.00 0.00 C ATOM 867 C GLY A 57 5.692 -3.740 -9.977 1.00 0.00 C ATOM 868 O GLY A 57 5.940 -4.511 -10.901 1.00 0.00 O ATOM 0 H GLY A 57 5.620 -1.308 -8.283 1.00 0.00 H new ATOM 0 HA2 GLY A 57 5.550 -1.943 -11.137 1.00 0.00 H new ATOM 0 HA3 GLY A 57 6.927 -1.989 -10.054 1.00 0.00 H new ATOM 872 N TYR A 58 5.254 -4.145 -8.790 1.00 0.00 N ATOM 873 CA TYR A 58 4.997 -5.543 -8.492 1.00 0.00 C ATOM 874 C TYR A 58 3.596 -5.933 -8.942 1.00 0.00 C ATOM 875 O TYR A 58 3.306 -7.112 -9.159 1.00 0.00 O ATOM 876 CB TYR A 58 5.149 -5.789 -6.991 1.00 0.00 C ATOM 877 CG TYR A 58 6.584 -5.880 -6.517 1.00 0.00 C ATOM 878 CD1 TYR A 58 7.354 -4.738 -6.321 1.00 0.00 C ATOM 879 CD2 TYR A 58 7.165 -7.115 -6.258 1.00 0.00 C ATOM 880 CE1 TYR A 58 8.662 -4.827 -5.880 1.00 0.00 C ATOM 881 CE2 TYR A 58 8.469 -7.211 -5.816 1.00 0.00 C ATOM 882 CZ TYR A 58 9.215 -6.066 -5.632 1.00 0.00 C ATOM 883 OH TYR A 58 10.518 -6.161 -5.191 1.00 0.00 O ATOM 0 H TYR A 58 5.069 -3.513 -8.011 1.00 0.00 H new ATOM 0 HA TYR A 58 5.720 -6.155 -9.032 1.00 0.00 H new ATOM 0 HB2 TYR A 58 4.650 -4.984 -6.450 1.00 0.00 H new ATOM 0 HB3 TYR A 58 4.634 -6.714 -6.732 1.00 0.00 H new ATOM 0 HD1 TYR A 58 6.924 -3.767 -6.516 1.00 0.00 H new ATOM 0 HD2 TYR A 58 6.587 -8.015 -6.405 1.00 0.00 H new ATOM 0 HE1 TYR A 58 9.247 -3.931 -5.731 1.00 0.00 H new ATOM 0 HE2 TYR A 58 8.903 -8.179 -5.615 1.00 0.00 H new ATOM 0 HH TYR A 58 10.752 -7.104 -5.063 1.00 0.00 H new ATOM 893 N CYS A 59 2.733 -4.937 -9.074 1.00 0.00 N ATOM 894 CA CYS A 59 1.357 -5.167 -9.476 1.00 0.00 C ATOM 895 C CYS A 59 0.780 -3.928 -10.142 1.00 0.00 C ATOM 896 O CYS A 59 1.091 -2.806 -9.755 1.00 0.00 O ATOM 897 CB CYS A 59 0.507 -5.555 -8.267 1.00 0.00 C ATOM 898 SG CYS A 59 0.616 -4.405 -6.879 1.00 0.00 S ATOM 0 H CYS A 59 2.965 -3.958 -8.907 1.00 0.00 H new ATOM 0 HA CYS A 59 1.343 -5.987 -10.194 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -0.534 -5.631 -8.580 1.00 0.00 H new ATOM 0 HB3 CYS A 59 0.811 -6.545 -7.927 1.00 0.00 H new ATOM 0 HG CYS A 59 0.866 -5.065 -5.787 1.00 0.00 H new ATOM 904 N ASP A 60 -0.078 -4.145 -11.124 1.00 0.00 N ATOM 905 CA ASP A 60 -0.686 -3.062 -11.884 1.00 0.00 C ATOM 906 C ASP A 60 -1.826 -2.402 -11.112 1.00 0.00 C ATOM 907 O ASP A 60 -2.814 -1.955 -11.694 1.00 0.00 O ATOM 908 CB ASP A 60 -1.208 -3.584 -13.227 1.00 0.00 C ATOM 909 CG ASP A 60 -0.098 -3.858 -14.221 1.00 0.00 C ATOM 910 OD1 ASP A 60 0.439 -4.986 -14.226 1.00 0.00 O ATOM 911 OD2 ASP A 60 0.248 -2.944 -14.997 1.00 0.00 O ATOM 0 H ASP A 60 -0.374 -5.076 -11.418 1.00 0.00 H new ATOM 0 HA ASP A 60 0.085 -2.311 -12.058 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -1.775 -4.500 -13.060 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -1.898 -2.855 -13.652 1.00 0.00 H new ATOM 916 N ARG A 61 -1.682 -2.334 -9.800 1.00 0.00 N ATOM 917 CA ARG A 61 -2.687 -1.709 -8.957 1.00 0.00 C ATOM 918 C ARG A 61 -2.417 -0.219 -8.869 1.00 0.00 C ATOM 919 O ARG A 61 -1.269 0.207 -8.717 1.00 0.00 O ATOM 920 CB ARG A 61 -2.677 -2.315 -7.558 1.00 0.00 C ATOM 921 CG ARG A 61 -4.022 -2.252 -6.861 1.00 0.00 C ATOM 922 CD ARG A 61 -3.971 -2.904 -5.489 1.00 0.00 C ATOM 923 NE ARG A 61 -5.307 -3.122 -4.935 1.00 0.00 N ATOM 924 CZ ARG A 61 -5.557 -3.340 -3.645 1.00 0.00 C ATOM 925 NH1 ARG A 61 -4.582 -3.237 -2.748 1.00 0.00 N ATOM 926 NH2 ARG A 61 -6.793 -3.620 -3.253 1.00 0.00 N ATOM 0 H ARG A 61 -0.877 -2.705 -9.294 1.00 0.00 H new ATOM 0 HA ARG A 61 -3.668 -1.882 -9.400 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -2.359 -3.356 -7.624 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -1.937 -1.794 -6.950 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -4.331 -1.212 -6.759 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -4.774 -2.750 -7.474 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -3.448 -3.858 -5.560 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -3.395 -2.275 -4.810 1.00 0.00 H new ATOM 0 HE ARG A 61 -6.098 -3.106 -5.578 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -3.638 -2.990 -3.046 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -4.777 -3.405 -1.761 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -7.547 -3.668 -3.938 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -6.989 -3.788 -2.266 1.00 0.00 H new ATOM 940 N ARG A 62 -3.475 0.560 -8.952 1.00 0.00 N ATOM 941 CA ARG A 62 -3.355 2.011 -8.958 1.00 0.00 C ATOM 942 C ARG A 62 -3.898 2.596 -7.661 1.00 0.00 C ATOM 943 O ARG A 62 -4.989 2.236 -7.217 1.00 0.00 O ATOM 944 CB ARG A 62 -4.098 2.604 -10.162 1.00 0.00 C ATOM 945 CG ARG A 62 -3.977 4.117 -10.277 1.00 0.00 C ATOM 946 CD ARG A 62 -4.629 4.643 -11.549 1.00 0.00 C ATOM 947 NE ARG A 62 -3.931 4.192 -12.756 1.00 0.00 N ATOM 948 CZ ARG A 62 -3.973 4.826 -13.928 1.00 0.00 C ATOM 949 NH1 ARG A 62 -4.665 5.951 -14.056 1.00 0.00 N ATOM 950 NH2 ARG A 62 -3.308 4.342 -14.972 1.00 0.00 N ATOM 0 H ARG A 62 -4.433 0.216 -9.017 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.299 2.269 -9.039 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -3.713 2.148 -11.074 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -5.153 2.338 -10.093 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -4.442 4.586 -9.410 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -2.924 4.399 -10.265 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -5.667 4.312 -11.587 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -4.642 5.733 -11.525 1.00 0.00 H new ATOM 0 HE ARG A 62 -3.377 3.338 -12.696 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -5.168 6.334 -13.256 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -4.694 6.432 -14.955 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -2.764 3.484 -14.877 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -3.341 4.828 -15.868 1.00 0.00 H new ATOM 964 N TYR A 63 -3.134 3.488 -7.052 1.00 0.00 N ATOM 965 CA TYR A 63 -3.555 4.137 -5.824 1.00 0.00 C ATOM 966 C TYR A 63 -3.763 5.626 -6.059 1.00 0.00 C ATOM 967 O TYR A 63 -2.844 6.336 -6.469 1.00 0.00 O ATOM 968 CB TYR A 63 -2.528 3.903 -4.715 1.00 0.00 C ATOM 969 CG TYR A 63 -2.466 2.463 -4.250 1.00 0.00 C ATOM 970 CD1 TYR A 63 -1.740 1.512 -4.957 1.00 0.00 C ATOM 971 CD2 TYR A 63 -3.144 2.052 -3.109 1.00 0.00 C ATOM 972 CE1 TYR A 63 -1.693 0.195 -4.541 1.00 0.00 C ATOM 973 CE2 TYR A 63 -3.099 0.736 -2.685 1.00 0.00 C ATOM 974 CZ TYR A 63 -2.373 -0.188 -3.404 1.00 0.00 C ATOM 975 OH TYR A 63 -2.332 -1.503 -2.988 1.00 0.00 O ATOM 0 H TYR A 63 -2.217 3.779 -7.390 1.00 0.00 H new ATOM 0 HA TYR A 63 -4.503 3.702 -5.507 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -1.543 4.205 -5.072 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -2.769 4.542 -3.865 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -1.203 1.807 -5.847 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -3.716 2.772 -2.543 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -1.126 -0.531 -5.104 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -3.631 0.434 -1.795 1.00 0.00 H new ATOM 0 HH TYR A 63 -1.402 -1.812 -2.970 1.00 0.00 H new ATOM 985 N ILE A 64 -4.982 6.080 -5.816 1.00 0.00 N ATOM 986 CA ILE A 64 -5.348 7.469 -6.034 1.00 0.00 C ATOM 987 C ILE A 64 -5.647 8.137 -4.699 1.00 0.00 C ATOM 988 O ILE A 64 -6.371 7.580 -3.871 1.00 0.00 O ATOM 989 CB ILE A 64 -6.595 7.590 -6.943 1.00 0.00 C ATOM 990 CG1 ILE A 64 -6.373 6.857 -8.272 1.00 0.00 C ATOM 991 CG2 ILE A 64 -6.937 9.056 -7.193 1.00 0.00 C ATOM 992 CD1 ILE A 64 -5.293 7.470 -9.137 1.00 0.00 C ATOM 0 H ILE A 64 -5.742 5.498 -5.464 1.00 0.00 H new ATOM 0 HA ILE A 64 -4.509 7.960 -6.526 1.00 0.00 H new ATOM 0 HB ILE A 64 -7.435 7.122 -6.430 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -6.113 5.819 -8.064 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -7.309 6.846 -8.830 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -7.816 9.120 -7.834 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -7.144 9.549 -6.243 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -6.096 9.548 -7.681 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -5.195 6.896 -10.058 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -5.560 8.499 -9.377 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -4.345 7.457 -8.599 1.00 0.00 H new ATOM 1004 N HIS A 65 -5.076 9.313 -4.480 1.00 0.00 N ATOM 1005 CA HIS A 65 -5.346 10.068 -3.267 1.00 0.00 C ATOM 1006 C HIS A 65 -6.780 10.589 -3.294 1.00 0.00 C ATOM 1007 O HIS A 65 -7.284 10.971 -4.353 1.00 0.00 O ATOM 1008 CB HIS A 65 -4.363 11.236 -3.132 1.00 0.00 C ATOM 1009 CG HIS A 65 -4.381 11.881 -1.778 1.00 0.00 C ATOM 1010 ND1 HIS A 65 -5.144 12.997 -1.516 1.00 0.00 N ATOM 1011 CD2 HIS A 65 -3.725 11.522 -0.649 1.00 0.00 C ATOM 1012 CE1 HIS A 65 -4.934 13.285 -0.242 1.00 0.00 C ATOM 1013 NE2 HIS A 65 -4.082 12.417 0.326 1.00 0.00 N ATOM 0 H HIS A 65 -4.426 9.763 -5.124 1.00 0.00 H new ATOM 0 HA HIS A 65 -5.219 9.410 -2.407 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -3.355 10.878 -3.342 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.598 11.987 -3.886 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -3.048 10.688 -0.538 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.391 14.115 0.276 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -3.762 12.422 1.295 1.00 0.00 H new ATOM 1021 N GLU A 66 -7.423 10.606 -2.133 1.00 0.00 N ATOM 1022 CA GLU A 66 -8.812 11.035 -2.010 1.00 0.00 C ATOM 1023 C GLU A 66 -9.059 12.412 -2.634 1.00 0.00 C ATOM 1024 O GLU A 66 -10.144 12.682 -3.151 1.00 0.00 O ATOM 1025 CB GLU A 66 -9.225 11.053 -0.535 1.00 0.00 C ATOM 1026 CG GLU A 66 -8.308 11.881 0.353 1.00 0.00 C ATOM 1027 CD GLU A 66 -8.910 12.167 1.714 1.00 0.00 C ATOM 1028 OE1 GLU A 66 -9.124 11.213 2.491 1.00 0.00 O ATOM 1029 OE2 GLU A 66 -9.180 13.350 2.013 1.00 0.00 O ATOM 0 H GLU A 66 -6.997 10.323 -1.250 1.00 0.00 H new ATOM 0 HA GLU A 66 -9.420 10.316 -2.559 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -10.240 11.444 -0.457 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -9.248 10.029 -0.162 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -7.362 11.354 0.482 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -8.082 12.824 -0.145 1.00 0.00 H new ATOM 1036 N SER A 67 -8.050 13.274 -2.612 1.00 0.00 N ATOM 1037 CA SER A 67 -8.203 14.632 -3.118 1.00 0.00 C ATOM 1038 C SER A 67 -8.323 14.643 -4.643 1.00 0.00 C ATOM 1039 O SER A 67 -8.783 15.622 -5.230 1.00 0.00 O ATOM 1040 CB SER A 67 -7.027 15.506 -2.670 1.00 0.00 C ATOM 1041 OG SER A 67 -7.241 16.867 -3.015 1.00 0.00 O ATOM 0 H SER A 67 -7.121 13.058 -2.251 1.00 0.00 H new ATOM 0 HA SER A 67 -9.124 15.043 -2.704 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.894 15.417 -1.592 1.00 0.00 H new ATOM 0 HB3 SER A 67 -6.108 15.150 -3.135 1.00 0.00 H new ATOM 0 HG SER A 67 -6.477 17.404 -2.717 1.00 0.00 H new ATOM 1047 N PHE A 68 -7.904 13.557 -5.279 1.00 0.00 N ATOM 1048 CA PHE A 68 -8.001 13.432 -6.722 1.00 0.00 C ATOM 1049 C PHE A 68 -9.162 12.522 -7.102 1.00 0.00 C ATOM 1050 O PHE A 68 -9.589 12.476 -8.257 1.00 0.00 O ATOM 1051 CB PHE A 68 -6.696 12.875 -7.279 1.00 0.00 C ATOM 1052 CG PHE A 68 -5.540 13.824 -7.159 1.00 0.00 C ATOM 1053 CD1 PHE A 68 -5.304 14.774 -8.140 1.00 0.00 C ATOM 1054 CD2 PHE A 68 -4.691 13.771 -6.062 1.00 0.00 C ATOM 1055 CE1 PHE A 68 -4.243 15.650 -8.034 1.00 0.00 C ATOM 1056 CE2 PHE A 68 -3.628 14.645 -5.950 1.00 0.00 C ATOM 1057 CZ PHE A 68 -3.405 15.587 -6.936 1.00 0.00 C ATOM 0 H PHE A 68 -7.492 12.748 -4.813 1.00 0.00 H new ATOM 0 HA PHE A 68 -8.182 14.419 -7.149 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -6.452 11.950 -6.756 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -6.838 12.619 -8.329 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -5.958 14.829 -8.998 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -4.864 13.038 -5.288 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -4.068 16.383 -8.807 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -2.972 14.592 -5.094 1.00 0.00 H new ATOM 0 HZ PHE A 68 -2.576 16.274 -6.849 1.00 0.00 H new ATOM 1067 N ALA A 69 -9.681 11.819 -6.112 1.00 0.00 N ATOM 1068 CA ALA A 69 -10.741 10.845 -6.334 1.00 0.00 C ATOM 1069 C ALA A 69 -12.105 11.423 -5.975 1.00 0.00 C ATOM 1070 O ALA A 69 -12.807 10.893 -5.113 1.00 0.00 O ATOM 1071 CB ALA A 69 -10.466 9.581 -5.532 1.00 0.00 C ATOM 0 H ALA A 69 -9.385 11.903 -5.139 1.00 0.00 H new ATOM 0 HA ALA A 69 -10.757 10.593 -7.394 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -11.264 8.859 -5.705 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -9.514 9.151 -5.845 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -10.422 9.826 -4.471 1.00 0.00 H new