USER MOD reduce.3.24.130724 H: found=0, std=0, add=433, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 423 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 75 CYS SG : rot -141:sc= -1.3 USER MOD Set 1.2: A 77 HIS :FLIP no HE2:sc= -1.18 F(o=-5.2,f=-3.3) USER MOD Set 1.3: A 94 CYS SG : rot 169:sc= -0.798 USER MOD Set 2.1: A 42 CYS SG : rot -69:sc= 0.497 USER MOD Set 2.2: A 45 CYS SG : rot -67:sc= 0.473 USER MOD Set 2.3: A 53 CYS SG : rot 76:sc= 1.96 USER MOD Set 2.4: A 56 CYS SG : rot 144:sc= -1.83! USER MOD Set 2.5: A 68 CYS SG : rot 137:sc= 2.42 USER MOD Set 2.6: A 69 THR OG1 : rot -64:sc= -0.0459 USER MOD Set 2.7: A 80 HIS : +bothHN:sc= -0.064 K(o=-0.39,f=-6.6!) USER MOD Set 2.8: A 82 HIS : no HE2:sc= -2.18 K(o=-0.39,f=-1.2) USER MOD Set 2.9: A 83 CYS SG : rot -172:sc= -1.63 USER MOD Single : A 41 ASN : amide:sc= 0 K(o=0,f=-0.9) USER MOD Single : A 47 ASN :FLIP amide:sc= -0.622 F(o=-2.1,f=-0.62) USER MOD Single : A 48 HIS : no HD1:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 50 MET CE :methyl 162:sc= -0.114 (180deg=-0.528) USER MOD Single : A 57 GLN : amide:sc= -0.246 X(o=-0.25,f=-0.52) USER MOD Single : A 76 ASN : amide:sc= -0.0359 X(o=-0.036,f=-0.22) USER MOD Single : A 85 SER OG : rot 180:sc= 0 USER MOD Single : A 89 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0826) USER MOD Single : A 90 THR OG1 : rot 2:sc= 0.336 USER MOD Single : A 92 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 98 ASN : amide:sc= -0.289 X(o=-0.29,f=-0.097) USER MOD Single : A 104 GLN : amide:sc= -0.87 K(o=-0.87,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 436 N ASP A 40 1.413 -5.004 -6.081 1.00 31.41 N ATOM 437 CA ASP A 40 0.023 -4.878 -6.513 1.00 41.41 C ATOM 438 C ASP A 40 -0.863 -4.657 -5.305 1.00 22.55 C ATOM 439 O ASP A 40 -2.084 -4.569 -5.407 1.00 24.34 O ATOM 440 CB ASP A 40 -0.480 -6.029 -7.386 1.00 2.10 C ATOM 441 CG ASP A 40 -0.730 -7.313 -6.649 1.00 62.15 C ATOM 442 OD1 ASP A 40 0.207 -7.847 -6.048 1.00 64.24 O ATOM 443 OD2 ASP A 40 -1.874 -7.822 -6.697 1.00 1.31 O ATOM 0 HA ASP A 40 -0.024 -4.009 -7.169 1.00 41.41 H new ATOM 0 HB2 ASP A 40 -1.405 -5.720 -7.874 1.00 2.10 H new ATOM 0 HB3 ASP A 40 0.249 -6.215 -8.174 1.00 2.10 H new ATOM 448 N ASN A 41 -0.233 -4.585 -4.162 1.00 14.35 N ATOM 449 CA ASN A 41 -0.850 -4.077 -2.972 1.00 54.41 C ATOM 450 C ASN A 41 -0.107 -2.824 -2.585 1.00 51.12 C ATOM 451 O ASN A 41 1.122 -2.802 -2.606 1.00 1.33 O ATOM 452 CB ASN A 41 -0.764 -5.069 -1.812 1.00 50.22 C ATOM 453 CG ASN A 41 -1.539 -6.351 -2.024 1.00 52.54 C ATOM 454 OD1 ASN A 41 -2.580 -6.375 -2.686 1.00 54.11 O ATOM 455 ND2 ASN A 41 -1.047 -7.426 -1.431 1.00 41.41 N ATOM 0 H ASN A 41 0.734 -4.882 -4.033 1.00 14.35 H new ATOM 0 HA ASN A 41 -1.905 -3.892 -3.172 1.00 54.41 H new ATOM 0 HB2 ASN A 41 0.283 -5.317 -1.639 1.00 50.22 H new ATOM 0 HB3 ASN A 41 -1.130 -4.583 -0.907 1.00 50.22 H new ATOM 0 HD21 ASN A 41 -1.532 -8.320 -1.512 1.00 41.41 H new ATOM 0 HD22 ASN A 41 -0.183 -7.361 -0.893 1.00 41.41 H new ATOM 462 N CYS A 42 -0.824 -1.789 -2.251 1.00 52.44 N ATOM 463 CA CYS A 42 -0.204 -0.600 -1.762 1.00 2.41 C ATOM 464 C CYS A 42 0.134 -0.857 -0.327 1.00 44.25 C ATOM 465 O CYS A 42 -0.746 -0.869 0.501 1.00 42.20 O ATOM 466 CB CYS A 42 -1.195 0.560 -1.847 1.00 11.05 C ATOM 467 SG CYS A 42 -0.509 2.213 -1.486 1.00 22.02 S ATOM 0 H CYS A 42 -1.841 -1.749 -2.310 1.00 52.44 H new ATOM 0 HA CYS A 42 0.683 -0.346 -2.342 1.00 2.41 H new ATOM 0 HB2 CYS A 42 -1.624 0.575 -2.849 1.00 11.05 H new ATOM 0 HB3 CYS A 42 -2.013 0.367 -1.153 1.00 11.05 H new ATOM 0 HG CYS A 42 -0.206 2.291 -0.224 1.00 22.02 H new ATOM 472 N ALA A 43 1.400 -1.060 -0.031 1.00 60.41 N ATOM 473 CA ALA A 43 1.813 -1.428 1.313 1.00 1.32 C ATOM 474 C ALA A 43 1.571 -0.286 2.259 1.00 33.15 C ATOM 475 O ALA A 43 1.349 -0.474 3.440 1.00 43.30 O ATOM 476 CB ALA A 43 3.277 -1.814 1.328 1.00 4.13 C ATOM 0 H ALA A 43 2.164 -0.977 -0.701 1.00 60.41 H new ATOM 0 HA ALA A 43 1.223 -2.286 1.636 1.00 1.32 H new ATOM 0 HB1 ALA A 43 3.571 -2.087 2.342 1.00 4.13 H new ATOM 0 HB2 ALA A 43 3.436 -2.663 0.663 1.00 4.13 H new ATOM 0 HB3 ALA A 43 3.879 -0.971 0.990 1.00 4.13 H new ATOM 482 N ILE A 44 1.577 0.898 1.699 1.00 14.34 N ATOM 483 CA ILE A 44 1.572 2.113 2.458 1.00 24.42 C ATOM 484 C ILE A 44 0.253 2.269 3.223 1.00 12.21 C ATOM 485 O ILE A 44 0.238 2.658 4.385 1.00 21.31 O ATOM 486 CB ILE A 44 1.834 3.307 1.543 1.00 35.23 C ATOM 487 CG1 ILE A 44 3.120 3.041 0.758 1.00 32.31 C ATOM 488 CG2 ILE A 44 1.989 4.571 2.371 1.00 12.25 C ATOM 489 CD1 ILE A 44 3.472 4.108 -0.250 1.00 21.02 C ATOM 0 H ILE A 44 1.586 1.042 0.689 1.00 14.34 H new ATOM 0 HA ILE A 44 2.374 2.071 3.195 1.00 24.42 H new ATOM 0 HB ILE A 44 0.997 3.441 0.858 1.00 35.23 H new ATOM 0 HG12 ILE A 44 3.946 2.938 1.462 1.00 32.31 H new ATOM 0 HG13 ILE A 44 3.023 2.087 0.239 1.00 32.31 H new ATOM 0 HG21 ILE A 44 2.176 5.418 1.711 1.00 12.25 H new ATOM 0 HG22 ILE A 44 1.076 4.748 2.939 1.00 12.25 H new ATOM 0 HG23 ILE A 44 2.827 4.455 3.058 1.00 12.25 H new ATOM 0 HD11 ILE A 44 4.397 3.837 -0.759 1.00 21.02 H new ATOM 0 HD12 ILE A 44 2.668 4.197 -0.981 1.00 21.02 H new ATOM 0 HD13 ILE A 44 3.605 5.062 0.261 1.00 21.02 H new ATOM 501 N CYS A 45 -0.849 1.974 2.562 1.00 70.12 N ATOM 502 CA CYS A 45 -2.142 1.951 3.226 1.00 30.14 C ATOM 503 C CYS A 45 -2.497 0.520 3.580 1.00 22.52 C ATOM 504 O CYS A 45 -3.167 0.243 4.578 1.00 3.22 O ATOM 505 CB CYS A 45 -3.210 2.524 2.294 1.00 73.01 C ATOM 506 SG CYS A 45 -3.334 1.688 0.677 1.00 23.10 S ATOM 0 H CYS A 45 -0.878 1.747 1.568 1.00 70.12 H new ATOM 0 HA CYS A 45 -2.095 2.553 4.133 1.00 30.14 H new ATOM 0 HB2 CYS A 45 -4.177 2.467 2.793 1.00 73.01 H new ATOM 0 HB3 CYS A 45 -2.999 3.580 2.127 1.00 73.01 H new ATOM 0 HG CYS A 45 -2.251 1.906 -0.008 1.00 23.10 H new ATOM 511 N ARG A 46 -2.003 -0.357 2.740 1.00 13.40 N ATOM 512 CA ARG A 46 -2.286 -1.770 2.710 1.00 52.45 C ATOM 513 C ARG A 46 -3.645 -2.039 2.107 1.00 72.44 C ATOM 514 O ARG A 46 -4.563 -2.537 2.770 1.00 12.01 O ATOM 515 CB ARG A 46 -2.067 -2.503 4.024 1.00 45.02 C ATOM 516 CG ARG A 46 -2.050 -4.010 3.843 1.00 13.12 C ATOM 517 CD ARG A 46 -1.817 -4.740 5.140 1.00 1.12 C ATOM 518 NE ARG A 46 -2.929 -4.583 6.082 1.00 52.34 N ATOM 519 CZ ARG A 46 -2.941 -5.091 7.310 1.00 33.12 C ATOM 520 NH1 ARG A 46 -1.900 -5.797 7.751 1.00 34.25 N ATOM 521 NH2 ARG A 46 -4.000 -4.909 8.095 1.00 55.54 N ATOM 0 H ARG A 46 -1.347 -0.082 2.009 1.00 13.40 H new ATOM 0 HA ARG A 46 -1.531 -2.202 2.054 1.00 52.45 H new ATOM 0 HB2 ARG A 46 -1.124 -2.181 4.465 1.00 45.02 H new ATOM 0 HB3 ARG A 46 -2.856 -2.232 4.725 1.00 45.02 H new ATOM 0 HG2 ARG A 46 -2.998 -4.333 3.413 1.00 13.12 H new ATOM 0 HG3 ARG A 46 -1.269 -4.279 3.132 1.00 13.12 H new ATOM 0 HD2 ARG A 46 -1.667 -5.800 4.934 1.00 1.12 H new ATOM 0 HD3 ARG A 46 -0.900 -4.371 5.601 1.00 1.12 H new ATOM 0 HE ARG A 46 -3.744 -4.051 5.776 1.00 52.34 H new ATOM 0 HH11 ARG A 46 -1.093 -5.948 7.146 1.00 34.25 H new ATOM 0 HH12 ARG A 46 -1.910 -6.186 8.694 1.00 34.25 H new ATOM 0 HH21 ARG A 46 -4.803 -4.380 7.754 1.00 55.54 H new ATOM 0 HH22 ARG A 46 -4.009 -5.299 9.037 1.00 55.54 H new ATOM 535 N ASN A 47 -3.790 -1.636 0.862 1.00 74.20 N ATOM 536 CA ASN A 47 -4.958 -2.007 0.078 1.00 34.42 C ATOM 537 C ASN A 47 -4.514 -2.366 -1.328 1.00 62.31 C ATOM 538 O ASN A 47 -3.394 -2.067 -1.715 1.00 13.21 O ATOM 539 CB ASN A 47 -6.005 -0.882 0.037 1.00 12.30 C ATOM 540 CG ASN A 47 -7.384 -1.384 -0.378 1.00 54.24 C ATOM 541 OD1 ASN A 47 -7.667 -1.386 -1.668 1.00 43.04 O flip ATOM 542 ND2 ASN A 47 -8.183 -1.775 0.462 1.00 42.32 N flip ATOM 0 H ASN A 47 -3.116 -1.051 0.368 1.00 74.20 H new ATOM 0 HA ASN A 47 -5.433 -2.866 0.552 1.00 34.42 H new ATOM 0 HB2 ASN A 47 -6.072 -0.416 1.020 1.00 12.30 H new ATOM 0 HB3 ASN A 47 -5.678 -0.110 -0.660 1.00 12.30 H new ATOM 0 HD21 ASN A 47 -7.932 -1.760 1.451 1.00 42.32 H new ATOM 0 HD22 ASN A 47 -9.100 -2.116 0.174 1.00 42.32 H new ATOM 549 N HIS A 48 -5.397 -2.971 -2.088 1.00 64.12 N ATOM 550 CA HIS A 48 -5.079 -3.449 -3.427 1.00 2.44 C ATOM 551 C HIS A 48 -4.784 -2.267 -4.365 1.00 51.34 C ATOM 552 O HIS A 48 -5.412 -1.200 -4.257 1.00 61.04 O ATOM 553 CB HIS A 48 -6.241 -4.295 -3.956 1.00 52.32 C ATOM 554 CG HIS A 48 -5.962 -5.033 -5.231 1.00 21.20 C ATOM 555 ND1 HIS A 48 -6.820 -5.018 -6.308 1.00 25.31 N ATOM 556 CD2 HIS A 48 -4.938 -5.843 -5.584 1.00 53.42 C ATOM 557 CE1 HIS A 48 -6.333 -5.792 -7.266 1.00 63.34 C ATOM 558 NE2 HIS A 48 -5.195 -6.300 -6.851 1.00 62.02 N ATOM 0 H HIS A 48 -6.359 -3.149 -1.801 1.00 64.12 H new ATOM 0 HA HIS A 48 -4.184 -4.070 -3.386 1.00 2.44 H new ATOM 0 HB2 HIS A 48 -6.522 -5.018 -3.190 1.00 52.32 H new ATOM 0 HB3 HIS A 48 -7.102 -3.645 -4.112 1.00 52.32 H new ATOM 0 HD2 HIS A 48 -4.077 -6.085 -4.979 1.00 53.42 H new ATOM 0 HE1 HIS A 48 -6.793 -5.975 -8.226 1.00 63.34 H new ATOM 0 HE2 HIS A 48 -4.599 -6.932 -7.385 1.00 62.02 H new ATOM 566 N ILE A 49 -3.810 -2.462 -5.254 1.00 10.24 N ATOM 567 CA ILE A 49 -3.335 -1.428 -6.172 1.00 25.23 C ATOM 568 C ILE A 49 -4.443 -0.919 -7.085 1.00 34.44 C ATOM 569 O ILE A 49 -5.357 -1.672 -7.449 1.00 43.34 O ATOM 570 CB ILE A 49 -2.158 -1.940 -7.070 1.00 50.24 C ATOM 571 CG1 ILE A 49 -1.470 -0.778 -7.789 1.00 23.43 C ATOM 572 CG2 ILE A 49 -2.637 -2.978 -8.083 1.00 43.40 C ATOM 573 CD1 ILE A 49 -0.746 0.153 -6.849 1.00 3.12 C ATOM 0 H ILE A 49 -3.324 -3.353 -5.358 1.00 10.24 H new ATOM 0 HA ILE A 49 -2.985 -0.613 -5.538 1.00 25.23 H new ATOM 0 HB ILE A 49 -1.434 -2.419 -6.411 1.00 50.24 H new ATOM 0 HG12 ILE A 49 -0.761 -1.176 -8.515 1.00 23.43 H new ATOM 0 HG13 ILE A 49 -2.215 -0.213 -8.349 1.00 23.43 H new ATOM 0 HG21 ILE A 49 -1.794 -3.311 -8.689 1.00 43.40 H new ATOM 0 HG22 ILE A 49 -3.064 -3.831 -7.556 1.00 43.40 H new ATOM 0 HG23 ILE A 49 -3.395 -2.534 -8.728 1.00 43.40 H new ATOM 0 HD11 ILE A 49 -0.279 0.956 -7.420 1.00 3.12 H new ATOM 0 HD12 ILE A 49 -1.456 0.578 -6.139 1.00 3.12 H new ATOM 0 HD13 ILE A 49 0.021 -0.401 -6.308 1.00 3.12 H new ATOM 585 N MET A 50 -4.353 0.374 -7.428 1.00 12.21 N ATOM 586 CA MET A 50 -5.193 1.002 -8.448 1.00 30.14 C ATOM 587 C MET A 50 -6.683 0.830 -8.109 1.00 55.22 C ATOM 588 O MET A 50 -7.521 0.608 -8.976 1.00 11.43 O ATOM 589 CB MET A 50 -4.834 0.383 -9.812 1.00 31.23 C ATOM 590 CG MET A 50 -5.425 1.064 -11.036 1.00 72.42 C ATOM 591 SD MET A 50 -4.869 0.281 -12.569 1.00 70.45 S ATOM 592 CE MET A 50 -5.632 -1.336 -12.426 1.00 23.31 C ATOM 0 H MET A 50 -3.687 1.016 -6.999 1.00 12.21 H new ATOM 0 HA MET A 50 -5.009 2.076 -8.485 1.00 30.14 H new ATOM 0 HB2 MET A 50 -3.749 0.381 -9.912 1.00 31.23 H new ATOM 0 HB3 MET A 50 -5.156 -0.658 -9.811 1.00 31.23 H new ATOM 0 HG2 MET A 50 -6.513 1.028 -10.983 1.00 72.42 H new ATOM 0 HG3 MET A 50 -5.140 2.116 -11.040 1.00 72.42 H new ATOM 0 HE1 MET A 50 -5.658 -1.814 -13.405 1.00 23.31 H new ATOM 0 HE2 MET A 50 -5.054 -1.951 -11.737 1.00 23.31 H new ATOM 0 HE3 MET A 50 -6.649 -1.226 -12.049 1.00 23.31 H new ATOM 602 N ASP A 51 -6.978 0.957 -6.829 1.00 40.33 N ATOM 603 CA ASP A 51 -8.335 0.869 -6.302 1.00 33.54 C ATOM 604 C ASP A 51 -8.460 1.934 -5.208 1.00 40.42 C ATOM 605 O ASP A 51 -7.568 2.789 -5.082 1.00 74.54 O ATOM 606 CB ASP A 51 -8.564 -0.546 -5.714 1.00 13.51 C ATOM 607 CG ASP A 51 -10.017 -0.852 -5.356 1.00 71.45 C ATOM 608 OD1 ASP A 51 -10.808 -1.193 -6.258 1.00 13.03 O ATOM 609 OD2 ASP A 51 -10.371 -0.763 -4.166 1.00 72.30 O ATOM 0 H ASP A 51 -6.273 1.127 -6.111 1.00 40.33 H new ATOM 0 HA ASP A 51 -9.080 1.037 -7.080 1.00 33.54 H new ATOM 0 HB2 ASP A 51 -8.216 -1.286 -6.434 1.00 13.51 H new ATOM 0 HB3 ASP A 51 -7.951 -0.659 -4.820 1.00 13.51 H new ATOM 614 N LEU A 52 -9.522 1.893 -4.438 1.00 54.23 N ATOM 615 CA LEU A 52 -9.710 2.778 -3.299 1.00 61.34 C ATOM 616 C LEU A 52 -8.728 2.433 -2.193 1.00 5.14 C ATOM 617 O LEU A 52 -8.370 1.280 -2.015 1.00 1.31 O ATOM 618 CB LEU A 52 -11.136 2.627 -2.775 1.00 64.13 C ATOM 619 CG LEU A 52 -12.240 3.185 -3.662 1.00 53.21 C ATOM 620 CD1 LEU A 52 -13.596 2.692 -3.195 1.00 71.40 C ATOM 621 CD2 LEU A 52 -12.202 4.705 -3.626 1.00 2.24 C ATOM 0 H LEU A 52 -10.292 1.239 -4.581 1.00 54.23 H new ATOM 0 HA LEU A 52 -9.536 3.806 -3.616 1.00 61.34 H new ATOM 0 HB2 LEU A 52 -11.331 1.567 -2.612 1.00 64.13 H new ATOM 0 HB3 LEU A 52 -11.197 3.116 -1.803 1.00 64.13 H new ATOM 0 HG LEU A 52 -12.079 2.841 -4.684 1.00 53.21 H new ATOM 0 HD11 LEU A 52 -14.374 3.101 -3.840 1.00 71.40 H new ATOM 0 HD12 LEU A 52 -13.622 1.603 -3.240 1.00 71.40 H new ATOM 0 HD13 LEU A 52 -13.768 3.017 -2.169 1.00 71.40 H new ATOM 0 HD21 LEU A 52 -12.993 5.104 -4.261 1.00 2.24 H new ATOM 0 HD22 LEU A 52 -12.351 5.049 -2.602 1.00 2.24 H new ATOM 0 HD23 LEU A 52 -11.235 5.053 -3.988 1.00 2.24 H new ATOM 633 N CYS A 53 -8.270 3.436 -1.474 1.00 61.32 N ATOM 634 CA CYS A 53 -7.415 3.205 -0.329 1.00 63.12 C ATOM 635 C CYS A 53 -8.265 2.766 0.869 1.00 44.33 C ATOM 636 O CYS A 53 -9.486 2.595 0.760 1.00 13.54 O ATOM 637 CB CYS A 53 -6.649 4.486 0.039 1.00 54.21 C ATOM 638 SG CYS A 53 -5.784 5.297 -1.350 1.00 31.23 S ATOM 0 H CYS A 53 -8.475 4.417 -1.662 1.00 61.32 H new ATOM 0 HA CYS A 53 -6.699 2.423 -0.583 1.00 63.12 H new ATOM 0 HB2 CYS A 53 -7.350 5.197 0.475 1.00 54.21 H new ATOM 0 HB3 CYS A 53 -5.918 4.245 0.811 1.00 54.21 H new ATOM 0 HG CYS A 53 -6.646 5.932 -2.087 1.00 31.23 H new ATOM 643 N ILE A 54 -7.619 2.636 2.004 1.00 52.22 N ATOM 644 CA ILE A 54 -8.249 2.160 3.229 1.00 13.23 C ATOM 645 C ILE A 54 -9.349 3.093 3.710 1.00 42.13 C ATOM 646 O ILE A 54 -10.460 2.659 4.005 1.00 53.34 O ATOM 647 CB ILE A 54 -7.182 2.030 4.330 1.00 51.44 C ATOM 648 CG1 ILE A 54 -6.428 3.359 4.463 1.00 70.13 C ATOM 649 CG2 ILE A 54 -6.240 0.909 4.005 1.00 31.44 C ATOM 650 CD1 ILE A 54 -5.384 3.406 5.525 1.00 23.13 C ATOM 0 H ILE A 54 -6.629 2.858 2.112 1.00 52.22 H new ATOM 0 HA ILE A 54 -8.703 1.193 3.013 1.00 13.23 H new ATOM 0 HB ILE A 54 -7.662 1.801 5.282 1.00 51.44 H new ATOM 0 HG12 ILE A 54 -5.957 3.586 3.506 1.00 70.13 H new ATOM 0 HG13 ILE A 54 -7.153 4.149 4.657 1.00 70.13 H new ATOM 0 HG21 ILE A 54 -5.489 0.826 4.790 1.00 31.44 H new ATOM 0 HG22 ILE A 54 -6.797 -0.025 3.935 1.00 31.44 H new ATOM 0 HG23 ILE A 54 -5.749 1.111 3.053 1.00 31.44 H new ATOM 0 HD11 ILE A 54 -4.915 4.390 5.531 1.00 23.13 H new ATOM 0 HD12 ILE A 54 -5.843 3.217 6.495 1.00 23.13 H new ATOM 0 HD13 ILE A 54 -4.629 2.645 5.327 1.00 23.13 H new ATOM 662 N GLU A 55 -9.047 4.363 3.766 1.00 60.10 N ATOM 663 CA GLU A 55 -9.996 5.339 4.243 1.00 34.42 C ATOM 664 C GLU A 55 -10.881 5.714 3.116 1.00 55.14 C ATOM 665 O GLU A 55 -12.050 5.934 3.293 1.00 64.13 O ATOM 666 CB GLU A 55 -9.295 6.594 4.731 1.00 0.24 C ATOM 667 CG GLU A 55 -8.227 6.322 5.767 1.00 64.12 C ATOM 668 CD GLU A 55 -7.627 7.586 6.329 1.00 14.54 C ATOM 669 OE1 GLU A 55 -7.198 8.452 5.542 1.00 61.42 O ATOM 670 OE2 GLU A 55 -7.573 7.719 7.573 1.00 54.14 O ATOM 0 H GLU A 55 -8.146 4.750 3.486 1.00 60.10 H new ATOM 0 HA GLU A 55 -10.557 4.906 5.071 1.00 34.42 H new ATOM 0 HB2 GLU A 55 -8.843 7.103 3.880 1.00 0.24 H new ATOM 0 HB3 GLU A 55 -10.035 7.274 5.153 1.00 0.24 H new ATOM 0 HG2 GLU A 55 -8.656 5.736 6.580 1.00 64.12 H new ATOM 0 HG3 GLU A 55 -7.438 5.718 5.320 1.00 64.12 H new ATOM 677 N CYS A 56 -10.294 5.737 1.942 1.00 70.21 N ATOM 678 CA CYS A 56 -10.945 6.278 0.745 1.00 55.55 C ATOM 679 C CYS A 56 -12.243 5.562 0.404 1.00 43.14 C ATOM 680 O CYS A 56 -13.211 6.192 -0.020 1.00 2.25 O ATOM 681 CB CYS A 56 -9.987 6.207 -0.413 1.00 44.53 C ATOM 682 SG CYS A 56 -8.517 7.217 -0.149 1.00 65.31 S ATOM 0 H CYS A 56 -9.351 5.384 1.777 1.00 70.21 H new ATOM 0 HA CYS A 56 -11.211 7.315 0.952 1.00 55.55 H new ATOM 0 HB2 CYS A 56 -9.689 5.171 -0.572 1.00 44.53 H new ATOM 0 HB3 CYS A 56 -10.493 6.536 -1.321 1.00 44.53 H new ATOM 0 HG CYS A 56 -7.482 6.620 -0.661 1.00 65.31 H new ATOM 687 N GLN A 57 -12.267 4.262 0.596 1.00 23.11 N ATOM 688 CA GLN A 57 -13.492 3.504 0.408 1.00 52.25 C ATOM 689 C GLN A 57 -14.601 3.951 1.372 1.00 54.21 C ATOM 690 O GLN A 57 -15.761 4.060 0.981 1.00 34.54 O ATOM 691 CB GLN A 57 -13.226 2.000 0.490 1.00 12.13 C ATOM 692 CG GLN A 57 -12.485 1.556 1.737 1.00 64.52 C ATOM 693 CD GLN A 57 -12.212 0.066 1.761 1.00 73.12 C ATOM 694 OE1 GLN A 57 -12.977 -0.735 1.222 1.00 62.12 O ATOM 695 NE2 GLN A 57 -11.118 -0.321 2.388 1.00 54.31 N ATOM 0 H GLN A 57 -11.460 3.707 0.880 1.00 23.11 H new ATOM 0 HA GLN A 57 -13.858 3.715 -0.597 1.00 52.25 H new ATOM 0 HB2 GLN A 57 -14.179 1.473 0.443 1.00 12.13 H new ATOM 0 HB3 GLN A 57 -12.651 1.698 -0.385 1.00 12.13 H new ATOM 0 HG2 GLN A 57 -11.540 2.095 1.803 1.00 64.52 H new ATOM 0 HG3 GLN A 57 -13.069 1.828 2.617 1.00 64.52 H new ATOM 0 HE21 GLN A 57 -10.508 0.371 2.823 1.00 54.31 H new ATOM 0 HE22 GLN A 57 -10.882 -1.312 2.438 1.00 54.31 H new ATOM 816 N GLU A 67 -10.252 3.599 -9.031 1.00 2.32 N ATOM 817 CA GLU A 67 -8.898 3.740 -8.587 1.00 44.13 C ATOM 818 C GLU A 67 -8.788 5.090 -7.899 1.00 32.12 C ATOM 819 O GLU A 67 -9.057 6.100 -8.514 1.00 41.25 O ATOM 820 CB GLU A 67 -7.929 3.657 -9.786 1.00 40.15 C ATOM 821 CG GLU A 67 -8.196 4.663 -10.901 1.00 3.23 C ATOM 822 CD GLU A 67 -7.195 4.558 -12.026 1.00 5.12 C ATOM 823 OE1 GLU A 67 -6.054 5.002 -11.844 1.00 45.40 O ATOM 824 OE2 GLU A 67 -7.564 4.036 -13.111 1.00 1.31 O ATOM 0 HA GLU A 67 -8.631 2.939 -7.898 1.00 44.13 H new ATOM 0 HB2 GLU A 67 -6.912 3.802 -9.422 1.00 40.15 H new ATOM 0 HB3 GLU A 67 -7.978 2.652 -10.205 1.00 40.15 H new ATOM 0 HG2 GLU A 67 -9.200 4.505 -11.296 1.00 3.23 H new ATOM 0 HG3 GLU A 67 -8.171 5.672 -10.489 1.00 3.23 H new ATOM 831 N CYS A 68 -8.455 5.098 -6.623 1.00 72.24 N ATOM 832 CA CYS A 68 -8.311 6.356 -5.882 1.00 45.14 C ATOM 833 C CYS A 68 -7.334 7.301 -6.590 1.00 61.34 C ATOM 834 O CYS A 68 -7.737 8.197 -7.337 1.00 0.40 O ATOM 835 CB CYS A 68 -7.838 6.074 -4.439 1.00 50.14 C ATOM 836 SG CYS A 68 -7.321 7.547 -3.487 1.00 70.34 S ATOM 0 H CYS A 68 -8.278 4.258 -6.072 1.00 72.24 H new ATOM 0 HA CYS A 68 -9.285 6.844 -5.844 1.00 45.14 H new ATOM 0 HB2 CYS A 68 -8.645 5.578 -3.900 1.00 50.14 H new ATOM 0 HB3 CYS A 68 -7.003 5.375 -4.478 1.00 50.14 H new ATOM 0 HG CYS A 68 -7.804 7.476 -2.282 1.00 70.34 H new ATOM 841 N THR A 69 -6.071 7.094 -6.329 1.00 63.32 N ATOM 842 CA THR A 69 -4.995 7.768 -6.993 1.00 43.21 C ATOM 843 C THR A 69 -3.821 6.810 -7.040 1.00 44.44 C ATOM 844 O THR A 69 -3.535 6.128 -6.045 1.00 3.10 O ATOM 845 CB THR A 69 -4.593 9.048 -6.229 1.00 14.44 C ATOM 846 OG1 THR A 69 -4.532 8.771 -4.823 1.00 20.43 O ATOM 847 CG2 THR A 69 -5.564 10.188 -6.483 1.00 73.35 C ATOM 0 H THR A 69 -5.756 6.428 -5.624 1.00 63.32 H new ATOM 0 HA THR A 69 -5.302 8.064 -7.996 1.00 43.21 H new ATOM 0 HB THR A 69 -3.613 9.358 -6.593 1.00 14.44 H new ATOM 0 HG1 THR A 69 -5.423 8.524 -4.499 1.00 20.43 H new ATOM 0 HG21 THR A 69 -5.244 11.069 -5.927 1.00 73.35 H new ATOM 0 HG22 THR A 69 -5.584 10.419 -7.548 1.00 73.35 H new ATOM 0 HG23 THR A 69 -6.562 9.895 -6.157 1.00 73.35 H new ATOM 855 N VAL A 70 -3.152 6.720 -8.151 1.00 44.43 N ATOM 856 CA VAL A 70 -2.059 5.787 -8.261 1.00 22.34 C ATOM 857 C VAL A 70 -0.876 6.403 -8.998 1.00 41.12 C ATOM 858 O VAL A 70 -1.046 7.240 -9.882 1.00 10.03 O ATOM 859 CB VAL A 70 -2.523 4.468 -8.936 1.00 14.03 C ATOM 860 CG1 VAL A 70 -2.755 4.643 -10.423 1.00 62.10 C ATOM 861 CG2 VAL A 70 -1.560 3.341 -8.657 1.00 2.11 C ATOM 0 H VAL A 70 -3.337 7.272 -8.988 1.00 44.43 H new ATOM 0 HA VAL A 70 -1.723 5.545 -7.253 1.00 22.34 H new ATOM 0 HB VAL A 70 -3.483 4.201 -8.493 1.00 14.03 H new ATOM 0 HG11 VAL A 70 -3.078 3.696 -10.855 1.00 62.10 H new ATOM 0 HG12 VAL A 70 -3.525 5.397 -10.585 1.00 62.10 H new ATOM 0 HG13 VAL A 70 -1.829 4.962 -10.901 1.00 62.10 H new ATOM 0 HG21 VAL A 70 -1.913 2.432 -9.143 1.00 2.11 H new ATOM 0 HG22 VAL A 70 -0.575 3.600 -9.044 1.00 2.11 H new ATOM 0 HG23 VAL A 70 -1.495 3.176 -7.582 1.00 2.11 H new ATOM 871 N ALA A 71 0.316 6.018 -8.590 1.00 42.23 N ATOM 872 CA ALA A 71 1.534 6.481 -9.208 1.00 74.24 C ATOM 873 C ALA A 71 2.486 5.323 -9.350 1.00 43.12 C ATOM 874 O ALA A 71 2.585 4.479 -8.454 1.00 4.24 O ATOM 875 CB ALA A 71 2.166 7.587 -8.379 1.00 43.24 C ATOM 0 H ALA A 71 0.464 5.371 -7.815 1.00 42.23 H new ATOM 0 HA ALA A 71 1.306 6.887 -10.194 1.00 74.24 H new ATOM 0 HB1 ALA A 71 3.084 7.924 -8.861 1.00 43.24 H new ATOM 0 HB2 ALA A 71 1.471 8.423 -8.298 1.00 43.24 H new ATOM 0 HB3 ALA A 71 2.397 7.209 -7.383 1.00 43.24 H new ATOM 881 N TRP A 72 3.173 5.271 -10.463 1.00 34.34 N ATOM 882 CA TRP A 72 4.111 4.228 -10.703 1.00 11.12 C ATOM 883 C TRP A 72 5.494 4.761 -10.435 1.00 73.13 C ATOM 884 O TRP A 72 5.774 5.928 -10.700 1.00 30.52 O ATOM 885 CB TRP A 72 4.034 3.743 -12.148 1.00 12.32 C ATOM 886 CG TRP A 72 2.643 3.425 -12.661 1.00 21.25 C ATOM 887 CD1 TRP A 72 2.096 3.836 -13.843 1.00 21.54 C ATOM 888 CD2 TRP A 72 1.620 2.653 -12.007 1.00 43.33 C ATOM 889 NE1 TRP A 72 0.812 3.354 -13.971 1.00 15.34 N ATOM 890 CE2 TRP A 72 0.498 2.630 -12.856 1.00 32.31 C ATOM 891 CE3 TRP A 72 1.549 1.982 -10.792 1.00 14.23 C ATOM 892 CZ2 TRP A 72 -0.679 1.955 -12.525 1.00 32.30 C ATOM 893 CZ3 TRP A 72 0.382 1.314 -10.465 1.00 53.02 C ATOM 894 CH2 TRP A 72 -0.717 1.306 -11.328 1.00 64.54 C ATOM 0 H TRP A 72 3.092 5.951 -11.219 1.00 34.34 H new ATOM 0 HA TRP A 72 3.883 3.388 -10.047 1.00 11.12 H new ATOM 0 HB2 TRP A 72 4.473 4.505 -12.792 1.00 12.32 H new ATOM 0 HB3 TRP A 72 4.650 2.849 -12.245 1.00 12.32 H new ATOM 0 HD1 TRP A 72 2.599 4.452 -14.574 1.00 21.54 H new ATOM 0 HE1 TRP A 72 0.196 3.512 -14.768 1.00 15.34 H new ATOM 0 HE3 TRP A 72 2.390 1.982 -10.115 1.00 14.23 H new ATOM 0 HZ2 TRP A 72 -1.527 1.948 -13.193 1.00 32.30 H new ATOM 0 HZ3 TRP A 72 0.319 0.788 -9.524 1.00 53.02 H new ATOM 0 HH2 TRP A 72 -1.613 0.776 -11.041 1.00 64.54 H new ATOM 905 N GLY A 73 6.329 3.926 -9.908 1.00 31.13 N ATOM 906 CA GLY A 73 7.671 4.305 -9.596 1.00 21.35 C ATOM 907 C GLY A 73 8.640 3.834 -10.647 1.00 45.02 C ATOM 908 O GLY A 73 8.500 2.718 -11.161 1.00 74.01 O ATOM 0 H GLY A 73 6.100 2.958 -9.680 1.00 31.13 H new ATOM 0 HA2 GLY A 73 7.731 5.390 -9.505 1.00 21.35 H new ATOM 0 HA3 GLY A 73 7.952 3.888 -8.629 1.00 21.35 H new ATOM 912 N VAL A 74 9.635 4.664 -10.944 1.00 25.05 N ATOM 913 CA VAL A 74 10.669 4.347 -11.951 1.00 63.34 C ATOM 914 C VAL A 74 11.465 3.133 -11.495 1.00 52.21 C ATOM 915 O VAL A 74 12.065 2.404 -12.288 1.00 21.00 O ATOM 916 CB VAL A 74 11.642 5.540 -12.157 1.00 31.43 C ATOM 917 CG1 VAL A 74 12.737 5.205 -13.168 1.00 24.03 C ATOM 918 CG2 VAL A 74 10.884 6.773 -12.602 1.00 41.11 C ATOM 0 H VAL A 74 9.756 5.575 -10.501 1.00 25.05 H new ATOM 0 HA VAL A 74 10.168 4.141 -12.897 1.00 63.34 H new ATOM 0 HB VAL A 74 12.120 5.742 -11.198 1.00 31.43 H new ATOM 0 HG11 VAL A 74 13.398 6.063 -13.286 1.00 24.03 H new ATOM 0 HG12 VAL A 74 13.312 4.350 -12.812 1.00 24.03 H new ATOM 0 HG13 VAL A 74 12.283 4.962 -14.129 1.00 24.03 H new ATOM 0 HG21 VAL A 74 11.582 7.599 -12.741 1.00 41.11 H new ATOM 0 HG22 VAL A 74 10.374 6.567 -13.543 1.00 41.11 H new ATOM 0 HG23 VAL A 74 10.150 7.043 -11.843 1.00 41.11 H new ATOM 928 N CYS A 75 11.431 2.918 -10.212 1.00 63.22 N ATOM 929 CA CYS A 75 12.106 1.836 -9.569 1.00 21.34 C ATOM 930 C CYS A 75 11.303 0.527 -9.730 1.00 65.15 C ATOM 931 O CYS A 75 11.560 -0.469 -9.041 1.00 14.31 O ATOM 932 CB CYS A 75 12.223 2.219 -8.120 1.00 64.03 C ATOM 933 SG CYS A 75 10.643 2.785 -7.403 1.00 72.11 S ATOM 0 H CYS A 75 10.914 3.514 -9.565 1.00 63.22 H new ATOM 0 HA CYS A 75 13.088 1.659 -10.008 1.00 21.34 H new ATOM 0 HB2 CYS A 75 12.588 1.363 -7.552 1.00 64.03 H new ATOM 0 HB3 CYS A 75 12.966 3.010 -8.018 1.00 64.03 H new ATOM 0 HG CYS A 75 10.863 3.788 -6.606 1.00 72.11 H new ATOM 938 N ASN A 76 10.335 0.559 -10.656 1.00 41.24 N ATOM 939 CA ASN A 76 9.462 -0.559 -10.985 1.00 74.42 C ATOM 940 C ASN A 76 8.625 -0.918 -9.769 1.00 4.04 C ATOM 941 O ASN A 76 8.407 -2.081 -9.421 1.00 13.20 O ATOM 942 CB ASN A 76 10.282 -1.749 -11.503 1.00 21.14 C ATOM 943 CG ASN A 76 9.433 -2.810 -12.186 1.00 32.23 C ATOM 944 OD1 ASN A 76 8.966 -3.756 -11.561 1.00 74.23 O ATOM 945 ND2 ASN A 76 9.230 -2.653 -13.477 1.00 2.35 N ATOM 0 H ASN A 76 10.138 1.393 -11.210 1.00 41.24 H new ATOM 0 HA ASN A 76 8.782 -0.275 -11.788 1.00 74.42 H new ATOM 0 HB2 ASN A 76 11.033 -1.386 -12.205 1.00 21.14 H new ATOM 0 HB3 ASN A 76 10.818 -2.203 -10.669 1.00 21.14 H new ATOM 0 HD21 ASN A 76 8.668 -3.331 -13.991 1.00 2.35 H new ATOM 0 HD22 ASN A 76 9.635 -1.853 -13.963 1.00 2.35 H new ATOM 952 N HIS A 77 8.157 0.115 -9.118 1.00 64.40 N ATOM 953 CA HIS A 77 7.313 -0.022 -7.962 1.00 52.22 C ATOM 954 C HIS A 77 5.966 0.595 -8.231 1.00 72.20 C ATOM 955 O HIS A 77 5.839 1.454 -9.093 1.00 51.23 O ATOM 956 CB HIS A 77 7.952 0.583 -6.713 1.00 64.10 C ATOM 957 CG HIS A 77 8.961 -0.307 -6.048 1.00 33.23 C ATOM 958 ND1 HIS A 77 9.055 -1.654 -6.011 1.00 31.30 N flip ATOM 959 CD2 HIS A 77 10.008 0.165 -5.271 1.00 15.01 C flip ATOM 960 CE1 HIS A 77 10.127 -1.975 -5.234 1.00 51.34 C flip ATOM 961 NE2 HIS A 77 10.680 -0.875 -4.801 1.00 51.11 N flip ATOM 0 H HIS A 77 8.353 1.082 -9.378 1.00 64.40 H new ATOM 0 HA HIS A 77 7.182 -1.086 -7.767 1.00 52.22 H new ATOM 0 HB2 HIS A 77 8.434 1.522 -6.984 1.00 64.10 H new ATOM 0 HB3 HIS A 77 7.167 0.823 -5.996 1.00 64.10 H new ATOM 0 HD1 HIS A 77 8.434 -2.313 -6.481 1.00 31.30 H new ATOM 0 HD2 HIS A 77 10.236 1.203 -5.081 1.00 15.01 H new ATOM 0 HE1 HIS A 77 10.464 -2.977 -5.012 1.00 51.34 H new ATOM 969 N ALA A 78 4.968 0.145 -7.520 1.00 64.45 N ATOM 970 CA ALA A 78 3.627 0.637 -7.708 1.00 43.22 C ATOM 971 C ALA A 78 2.986 0.913 -6.360 1.00 33.12 C ATOM 972 O ALA A 78 2.952 0.039 -5.499 1.00 75.23 O ATOM 973 CB ALA A 78 2.818 -0.391 -8.484 1.00 73.55 C ATOM 0 H ALA A 78 5.059 -0.569 -6.797 1.00 64.45 H new ATOM 0 HA ALA A 78 3.653 1.568 -8.274 1.00 43.22 H new ATOM 0 HB1 ALA A 78 1.803 -0.022 -8.628 1.00 73.55 H new ATOM 0 HB2 ALA A 78 3.283 -0.562 -9.455 1.00 73.55 H new ATOM 0 HB3 ALA A 78 2.788 -1.327 -7.926 1.00 73.55 H new ATOM 979 N PHE A 79 2.521 2.136 -6.163 1.00 71.43 N ATOM 980 CA PHE A 79 1.855 2.515 -4.936 1.00 11.44 C ATOM 981 C PHE A 79 0.718 3.456 -5.266 1.00 24.45 C ATOM 982 O PHE A 79 0.606 3.937 -6.393 1.00 52.40 O ATOM 983 CB PHE A 79 2.825 3.231 -3.978 1.00 72.32 C ATOM 984 CG PHE A 79 4.042 2.426 -3.573 1.00 61.01 C ATOM 985 CD1 PHE A 79 3.980 1.457 -2.576 1.00 61.25 C ATOM 986 CD2 PHE A 79 5.252 2.643 -4.203 1.00 74.31 C ATOM 987 CE1 PHE A 79 5.113 0.731 -2.226 1.00 75.24 C ATOM 988 CE2 PHE A 79 6.378 1.926 -3.853 1.00 60.30 C ATOM 989 CZ PHE A 79 6.305 0.972 -2.871 1.00 60.54 C ATOM 0 H PHE A 79 2.596 2.888 -6.848 1.00 71.43 H new ATOM 0 HA PHE A 79 1.485 1.612 -4.450 1.00 11.44 H new ATOM 0 HB2 PHE A 79 3.161 4.155 -4.450 1.00 72.32 H new ATOM 0 HB3 PHE A 79 2.279 3.513 -3.077 1.00 72.32 H new ATOM 0 HD1 PHE A 79 3.045 1.267 -2.070 1.00 61.25 H new ATOM 0 HD2 PHE A 79 5.318 3.387 -4.983 1.00 74.31 H new ATOM 0 HE1 PHE A 79 5.058 -0.019 -1.451 1.00 75.24 H new ATOM 0 HE2 PHE A 79 7.316 2.116 -4.352 1.00 60.30 H new ATOM 0 HZ PHE A 79 7.186 0.408 -2.603 1.00 60.54 H new ATOM 999 N HIS A 80 -0.135 3.724 -4.302 1.00 61.22 N ATOM 1000 CA HIS A 80 -1.139 4.730 -4.488 1.00 72.43 C ATOM 1001 C HIS A 80 -0.469 6.064 -4.409 1.00 55.41 C ATOM 1002 O HIS A 80 0.382 6.259 -3.558 1.00 71.34 O ATOM 1003 CB HIS A 80 -2.194 4.675 -3.392 1.00 32.45 C ATOM 1004 CG HIS A 80 -3.301 3.688 -3.577 1.00 75.22 C ATOM 1005 ND1 HIS A 80 -3.767 2.891 -2.553 1.00 32.32 N ATOM 1006 CD2 HIS A 80 -4.098 3.429 -4.642 1.00 65.44 C ATOM 1007 CE1 HIS A 80 -4.812 2.190 -2.990 1.00 2.11 C ATOM 1008 NE2 HIS A 80 -5.027 2.502 -4.245 1.00 64.41 N ATOM 0 H HIS A 80 -0.149 3.261 -3.393 1.00 61.22 H new ATOM 0 HA HIS A 80 -1.625 4.565 -5.450 1.00 72.43 H new ATOM 0 HB2 HIS A 80 -1.694 4.453 -2.449 1.00 32.45 H new ATOM 0 HB3 HIS A 80 -2.635 5.667 -3.294 1.00 32.45 H new ATOM 0 HD1 HIS A 80 -3.375 2.845 -1.613 1.00 32.32 H new ATOM 0 HD2 HIS A 80 -4.016 3.872 -5.624 1.00 65.44 H new ATOM 0 HE1 HIS A 80 -5.386 1.484 -2.408 1.00 2.11 H new ATOM 0 HE2 HIS A 80 -5.767 2.117 -4.832 1.00 64.41 H new ATOM 1016 N PHE A 81 -0.854 6.984 -5.268 1.00 1.11 N ATOM 1017 CA PHE A 81 -0.300 8.320 -5.218 1.00 72.31 C ATOM 1018 C PHE A 81 -0.601 8.951 -3.873 1.00 53.41 C ATOM 1019 O PHE A 81 0.247 9.585 -3.279 1.00 11.12 O ATOM 1020 CB PHE A 81 -0.787 9.196 -6.361 1.00 4.44 C ATOM 1021 CG PHE A 81 -0.273 10.601 -6.281 1.00 30.12 C ATOM 1022 CD1 PHE A 81 1.042 10.890 -6.608 1.00 41.20 C ATOM 1023 CD2 PHE A 81 -1.097 11.634 -5.856 1.00 1.45 C ATOM 1024 CE1 PHE A 81 1.523 12.178 -6.527 1.00 75.40 C ATOM 1025 CE2 PHE A 81 -0.619 12.925 -5.775 1.00 25.35 C ATOM 1026 CZ PHE A 81 0.692 13.200 -6.107 1.00 14.02 C ATOM 0 H PHE A 81 -1.543 6.833 -6.004 1.00 1.11 H new ATOM 0 HA PHE A 81 0.780 8.237 -5.339 1.00 72.31 H new ATOM 0 HB2 PHE A 81 -0.476 8.755 -7.308 1.00 4.44 H new ATOM 0 HB3 PHE A 81 -1.877 9.213 -6.360 1.00 4.44 H new ATOM 0 HD1 PHE A 81 1.698 10.095 -6.931 1.00 41.20 H new ATOM 0 HD2 PHE A 81 -2.122 11.425 -5.586 1.00 1.45 H new ATOM 0 HE1 PHE A 81 2.549 12.389 -6.791 1.00 75.40 H new ATOM 0 HE2 PHE A 81 -1.272 13.722 -5.451 1.00 25.35 H new ATOM 0 HZ PHE A 81 1.068 14.210 -6.039 1.00 14.02 H new ATOM 1036 N HIS A 82 -1.812 8.743 -3.406 1.00 31.32 N ATOM 1037 CA HIS A 82 -2.249 9.227 -2.096 1.00 22.30 C ATOM 1038 C HIS A 82 -1.298 8.726 -1.016 1.00 51.24 C ATOM 1039 O HIS A 82 -0.811 9.499 -0.182 1.00 61.45 O ATOM 1040 CB HIS A 82 -3.661 8.647 -1.849 1.00 60.34 C ATOM 1041 CG HIS A 82 -4.263 8.809 -0.467 1.00 12.31 C ATOM 1042 ND1 HIS A 82 -5.613 8.673 -0.237 1.00 21.31 N ATOM 1043 CD2 HIS A 82 -3.706 9.017 0.751 1.00 30.00 C ATOM 1044 CE1 HIS A 82 -5.851 8.790 1.070 1.00 2.43 C ATOM 1045 NE2 HIS A 82 -4.711 8.995 1.685 1.00 22.11 N ATOM 0 H HIS A 82 -2.531 8.233 -3.919 1.00 31.32 H new ATOM 0 HA HIS A 82 -2.259 10.317 -2.068 1.00 22.30 H new ATOM 0 HB2 HIS A 82 -4.341 9.107 -2.566 1.00 60.34 H new ATOM 0 HB3 HIS A 82 -3.629 7.582 -2.077 1.00 60.34 H new ATOM 0 HD1 HIS A 82 -6.320 8.509 -0.953 1.00 21.31 H new ATOM 0 HD2 HIS A 82 -2.656 9.173 0.951 1.00 30.00 H new ATOM 0 HE1 HIS A 82 -6.820 8.727 1.543 1.00 2.43 H new ATOM 1053 N CYS A 83 -1.044 7.446 -1.037 1.00 54.45 N ATOM 1054 CA CYS A 83 -0.276 6.828 -0.005 1.00 22.11 C ATOM 1055 C CYS A 83 1.196 7.153 -0.148 1.00 0.32 C ATOM 1056 O CYS A 83 1.858 7.475 0.832 1.00 42.00 O ATOM 1057 CB CYS A 83 -0.530 5.340 -0.025 1.00 62.41 C ATOM 1058 SG CYS A 83 -2.302 4.939 0.051 1.00 71.22 S ATOM 0 H CYS A 83 -1.364 6.810 -1.768 1.00 54.45 H new ATOM 0 HA CYS A 83 -0.586 7.222 0.963 1.00 22.11 H new ATOM 0 HB2 CYS A 83 -0.102 4.913 -0.932 1.00 62.41 H new ATOM 0 HB3 CYS A 83 -0.018 4.875 0.818 1.00 62.41 H new ATOM 0 HG CYS A 83 -2.450 3.657 0.209 1.00 71.22 H new ATOM 1063 N ILE A 84 1.700 7.098 -1.372 1.00 0.21 N ATOM 1064 CA ILE A 84 3.092 7.422 -1.615 1.00 73.30 C ATOM 1065 C ILE A 84 3.355 8.900 -1.301 1.00 41.04 C ATOM 1066 O ILE A 84 4.421 9.249 -0.856 1.00 22.45 O ATOM 1067 CB ILE A 84 3.559 7.051 -3.067 1.00 2.43 C ATOM 1068 CG1 ILE A 84 5.073 7.123 -3.196 1.00 1.11 C ATOM 1069 CG2 ILE A 84 2.931 7.949 -4.100 1.00 3.00 C ATOM 1070 CD1 ILE A 84 5.822 6.112 -2.364 1.00 23.22 C ATOM 0 H ILE A 84 1.170 6.835 -2.203 1.00 0.21 H new ATOM 0 HA ILE A 84 3.690 6.808 -0.942 1.00 73.30 H new ATOM 0 HB ILE A 84 3.232 6.027 -3.247 1.00 2.43 H new ATOM 0 HG12 ILE A 84 5.342 6.984 -4.243 1.00 1.11 H new ATOM 0 HG13 ILE A 84 5.402 8.123 -2.912 1.00 1.11 H new ATOM 0 HG21 ILE A 84 3.279 7.661 -5.092 1.00 3.00 H new ATOM 0 HG22 ILE A 84 1.846 7.854 -4.054 1.00 3.00 H new ATOM 0 HG23 ILE A 84 3.213 8.983 -3.903 1.00 3.00 H new ATOM 0 HD11 ILE A 84 6.894 6.236 -2.518 1.00 23.22 H new ATOM 0 HD12 ILE A 84 5.587 6.262 -1.310 1.00 23.22 H new ATOM 0 HD13 ILE A 84 5.527 5.106 -2.662 1.00 23.22 H new ATOM 1082 N SER A 85 2.356 9.750 -1.518 1.00 54.31 N ATOM 1083 CA SER A 85 2.461 11.176 -1.192 1.00 21.43 C ATOM 1084 C SER A 85 2.725 11.359 0.311 1.00 64.33 C ATOM 1085 O SER A 85 3.625 12.087 0.711 1.00 75.03 O ATOM 1086 CB SER A 85 1.155 11.894 -1.569 1.00 54.22 C ATOM 1087 OG SER A 85 1.336 13.300 -1.635 1.00 61.43 O ATOM 0 H SER A 85 1.459 9.478 -1.920 1.00 54.31 H new ATOM 0 HA SER A 85 3.290 11.603 -1.757 1.00 21.43 H new ATOM 0 HB2 SER A 85 0.801 11.526 -2.532 1.00 54.22 H new ATOM 0 HB3 SER A 85 0.384 11.659 -0.835 1.00 54.22 H new ATOM 0 HG SER A 85 0.489 13.728 -1.878 1.00 61.43 H new ATOM 1093 N ARG A 86 1.948 10.658 1.125 1.00 31.45 N ATOM 1094 CA ARG A 86 2.139 10.662 2.578 1.00 75.14 C ATOM 1095 C ARG A 86 3.457 10.020 2.957 1.00 10.43 C ATOM 1096 O ARG A 86 4.152 10.474 3.885 1.00 20.11 O ATOM 1097 CB ARG A 86 0.974 9.966 3.273 1.00 43.33 C ATOM 1098 CG ARG A 86 -0.310 10.761 3.245 1.00 40.04 C ATOM 1099 CD ARG A 86 -0.160 11.999 4.121 1.00 53.14 C ATOM 1100 NE ARG A 86 -1.358 12.831 4.190 1.00 1.04 N ATOM 1101 CZ ARG A 86 -1.519 13.825 5.076 1.00 54.40 C ATOM 1102 NH1 ARG A 86 -0.615 14.014 6.037 1.00 42.43 N ATOM 1103 NH2 ARG A 86 -2.594 14.600 5.018 1.00 64.41 N ATOM 0 H ARG A 86 1.174 10.075 0.807 1.00 31.45 H new ATOM 0 HA ARG A 86 2.167 11.699 2.913 1.00 75.14 H new ATOM 0 HB2 ARG A 86 0.804 9.000 2.798 1.00 43.33 H new ATOM 0 HB3 ARG A 86 1.246 9.768 4.310 1.00 43.33 H new ATOM 0 HG2 ARG A 86 -0.547 11.053 2.222 1.00 40.04 H new ATOM 0 HG3 ARG A 86 -1.138 10.148 3.602 1.00 40.04 H new ATOM 0 HD2 ARG A 86 0.110 11.686 5.130 1.00 53.14 H new ATOM 0 HD3 ARG A 86 0.666 12.601 3.742 1.00 53.14 H new ATOM 0 HE ARG A 86 -2.113 12.646 3.529 1.00 1.04 H new ATOM 0 HH11 ARG A 86 0.199 13.403 6.099 1.00 42.43 H new ATOM 0 HH12 ARG A 86 -0.737 14.770 6.711 1.00 42.43 H new ATOM 0 HH21 ARG A 86 -3.300 14.440 4.299 1.00 64.41 H new ATOM 0 HH22 ARG A 86 -2.715 15.356 5.693 1.00 64.41 H new ATOM 1117 N TRP A 87 3.802 8.981 2.247 1.00 2.02 N ATOM 1118 CA TRP A 87 5.053 8.320 2.446 1.00 45.01 C ATOM 1119 C TRP A 87 6.213 9.268 2.167 1.00 20.34 C ATOM 1120 O TRP A 87 7.110 9.390 2.959 1.00 43.54 O ATOM 1121 CB TRP A 87 5.154 7.094 1.543 1.00 12.12 C ATOM 1122 CG TRP A 87 6.488 6.475 1.598 1.00 13.05 C ATOM 1123 CD1 TRP A 87 7.462 6.540 0.647 1.00 45.30 C ATOM 1124 CD2 TRP A 87 7.016 5.722 2.682 1.00 31.41 C ATOM 1125 NE1 TRP A 87 8.562 5.867 1.086 1.00 14.22 N ATOM 1126 CE2 TRP A 87 8.313 5.353 2.334 1.00 52.22 C ATOM 1127 CE3 TRP A 87 6.508 5.326 3.918 1.00 14.34 C ATOM 1128 CZ2 TRP A 87 9.127 4.604 3.181 1.00 11.02 C ATOM 1129 CZ3 TRP A 87 7.309 4.582 4.761 1.00 62.33 C ATOM 1130 CH2 TRP A 87 8.608 4.226 4.388 1.00 40.13 C ATOM 0 H TRP A 87 3.221 8.572 1.515 1.00 2.02 H new ATOM 0 HA TRP A 87 5.108 8.000 3.486 1.00 45.01 H new ATOM 0 HB2 TRP A 87 4.403 6.362 1.840 1.00 12.12 H new ATOM 0 HB3 TRP A 87 4.930 7.381 0.516 1.00 12.12 H new ATOM 0 HD1 TRP A 87 7.375 7.045 -0.304 1.00 45.30 H new ATOM 0 HE1 TRP A 87 9.434 5.762 0.568 1.00 14.22 H new ATOM 0 HE3 TRP A 87 5.504 5.597 4.211 1.00 14.34 H new ATOM 0 HZ2 TRP A 87 10.132 4.332 2.894 1.00 11.02 H new ATOM 0 HZ3 TRP A 87 6.927 4.271 5.722 1.00 62.33 H new ATOM 0 HH2 TRP A 87 9.213 3.642 5.066 1.00 40.13 H new ATOM 1141 N LEU A 88 6.148 9.942 1.046 1.00 2.31 N ATOM 1142 CA LEU A 88 7.185 10.860 0.587 1.00 34.20 C ATOM 1143 C LEU A 88 7.265 12.088 1.454 1.00 2.55 C ATOM 1144 O LEU A 88 8.319 12.701 1.604 1.00 1.05 O ATOM 1145 CB LEU A 88 6.937 11.213 -0.856 1.00 35.35 C ATOM 1146 CG LEU A 88 7.082 10.034 -1.800 1.00 2.35 C ATOM 1147 CD1 LEU A 88 6.582 10.379 -3.171 1.00 31.41 C ATOM 1148 CD2 LEU A 88 8.528 9.547 -1.839 1.00 34.10 C ATOM 0 H LEU A 88 5.358 9.873 0.405 1.00 2.31 H new ATOM 0 HA LEU A 88 8.153 10.365 0.667 1.00 34.20 H new ATOM 0 HB2 LEU A 88 5.933 11.625 -0.954 1.00 35.35 H new ATOM 0 HB3 LEU A 88 7.634 11.996 -1.155 1.00 35.35 H new ATOM 0 HG LEU A 88 6.467 9.217 -1.423 1.00 2.35 H new ATOM 0 HD11 LEU A 88 6.697 9.517 -3.828 1.00 31.41 H new ATOM 0 HD12 LEU A 88 5.529 10.655 -3.116 1.00 31.41 H new ATOM 0 HD13 LEU A 88 7.156 11.217 -3.567 1.00 31.41 H new ATOM 0 HD21 LEU A 88 8.609 8.701 -2.522 1.00 34.10 H new ATOM 0 HD22 LEU A 88 9.175 10.354 -2.183 1.00 34.10 H new ATOM 0 HD23 LEU A 88 8.835 9.237 -0.840 1.00 34.10 H new ATOM 1160 N LYS A 89 6.140 12.444 2.010 1.00 62.52 N ATOM 1161 CA LYS A 89 6.035 13.539 2.935 1.00 1.34 C ATOM 1162 C LYS A 89 6.938 13.260 4.128 1.00 64.34 C ATOM 1163 O LYS A 89 7.609 14.153 4.637 1.00 31.10 O ATOM 1164 CB LYS A 89 4.578 13.662 3.387 1.00 75.03 C ATOM 1165 CG LYS A 89 4.258 14.848 4.278 1.00 11.42 C ATOM 1166 CD LYS A 89 2.783 14.832 4.650 1.00 4.42 C ATOM 1167 CE LYS A 89 2.396 16.002 5.535 1.00 65.13 C ATOM 1168 NZ LYS A 89 2.565 17.308 4.857 1.00 63.41 N ATOM 0 H LYS A 89 5.254 11.972 1.830 1.00 62.52 H new ATOM 0 HA LYS A 89 6.343 14.473 2.465 1.00 1.34 H new ATOM 0 HB2 LYS A 89 3.946 13.717 2.500 1.00 75.03 H new ATOM 0 HB3 LYS A 89 4.304 12.750 3.917 1.00 75.03 H new ATOM 0 HG2 LYS A 89 4.870 14.813 5.179 1.00 11.42 H new ATOM 0 HG3 LYS A 89 4.502 15.777 3.763 1.00 11.42 H new ATOM 0 HD2 LYS A 89 2.182 14.853 3.741 1.00 4.42 H new ATOM 0 HD3 LYS A 89 2.551 13.899 5.164 1.00 4.42 H new ATOM 0 HE2 LYS A 89 1.357 15.890 5.846 1.00 65.13 H new ATOM 0 HE3 LYS A 89 3.003 15.985 6.440 1.00 65.13 H new ATOM 0 HZ1 LYS A 89 2.177 18.064 5.457 1.00 63.41 H new ATOM 0 HZ2 LYS A 89 3.576 17.484 4.689 1.00 63.41 H new ATOM 0 HZ3 LYS A 89 2.060 17.295 3.948 1.00 63.41 H new ATOM 1182 N THR A 90 6.965 12.009 4.559 1.00 22.15 N ATOM 1183 CA THR A 90 7.775 11.636 5.688 1.00 50.13 C ATOM 1184 C THR A 90 9.118 10.984 5.285 1.00 51.40 C ATOM 1185 O THR A 90 10.090 11.035 6.044 1.00 63.14 O ATOM 1186 CB THR A 90 6.989 10.705 6.637 1.00 74.30 C ATOM 1187 OG1 THR A 90 6.572 9.524 5.930 1.00 55.13 O ATOM 1188 CG2 THR A 90 5.758 11.419 7.161 1.00 43.42 C ATOM 0 H THR A 90 6.435 11.244 4.141 1.00 22.15 H new ATOM 0 HA THR A 90 8.021 12.561 6.209 1.00 50.13 H new ATOM 0 HB THR A 90 7.637 10.429 7.469 1.00 74.30 H new ATOM 0 HG1 THR A 90 6.902 9.561 5.008 1.00 55.13 H new ATOM 0 HG21 THR A 90 5.209 10.755 7.829 1.00 43.42 H new ATOM 0 HG22 THR A 90 6.060 12.314 7.705 1.00 43.42 H new ATOM 0 HG23 THR A 90 5.118 11.702 6.325 1.00 43.42 H new ATOM 1196 N ARG A 91 9.185 10.389 4.101 1.00 21.43 N ATOM 1197 CA ARG A 91 10.372 9.646 3.678 1.00 21.21 C ATOM 1198 C ARG A 91 10.862 10.077 2.298 1.00 1.34 C ATOM 1199 O ARG A 91 10.080 10.431 1.421 1.00 45.31 O ATOM 1200 CB ARG A 91 10.101 8.136 3.681 1.00 21.34 C ATOM 1201 CG ARG A 91 9.690 7.575 5.033 1.00 65.04 C ATOM 1202 CD ARG A 91 10.811 7.697 6.043 1.00 61.20 C ATOM 1203 NE ARG A 91 10.400 7.258 7.379 1.00 50.23 N ATOM 1204 CZ ARG A 91 10.139 8.078 8.406 1.00 41.12 C ATOM 1205 NH1 ARG A 91 10.136 9.389 8.232 1.00 13.11 N ATOM 1206 NH2 ARG A 91 9.846 7.584 9.599 1.00 52.04 N ATOM 0 H ARG A 91 8.432 10.405 3.413 1.00 21.43 H new ATOM 0 HA ARG A 91 11.157 9.874 4.399 1.00 21.21 H new ATOM 0 HB2 ARG A 91 9.316 7.919 2.957 1.00 21.34 H new ATOM 0 HB3 ARG A 91 10.998 7.617 3.343 1.00 21.34 H new ATOM 0 HG2 ARG A 91 8.810 8.106 5.397 1.00 65.04 H new ATOM 0 HG3 ARG A 91 9.408 6.528 4.924 1.00 65.04 H new ATOM 0 HD2 ARG A 91 11.662 7.102 5.712 1.00 61.20 H new ATOM 0 HD3 ARG A 91 11.145 8.733 6.089 1.00 61.20 H new ATOM 0 HE ARG A 91 10.306 6.255 7.539 1.00 50.23 H new ATOM 0 HH11 ARG A 91 10.333 9.782 7.312 1.00 13.11 H new ATOM 0 HH12 ARG A 91 9.936 10.007 9.018 1.00 13.11 H new ATOM 0 HH21 ARG A 91 9.818 6.574 9.740 1.00 52.04 H new ATOM 0 HH22 ARG A 91 9.648 8.213 10.377 1.00 52.04 H new ATOM 1220 N GLN A 92 12.167 10.026 2.121 1.00 44.42 N ATOM 1221 CA GLN A 92 12.815 10.456 0.894 1.00 55.54 C ATOM 1222 C GLN A 92 13.055 9.285 -0.055 1.00 43.51 C ATOM 1223 O GLN A 92 13.439 9.470 -1.211 1.00 32.21 O ATOM 1224 CB GLN A 92 14.147 11.130 1.224 1.00 43.42 C ATOM 1225 CG GLN A 92 14.002 12.443 1.980 1.00 61.33 C ATOM 1226 CD GLN A 92 15.325 13.094 2.354 1.00 13.41 C ATOM 1227 OE1 GLN A 92 16.352 12.895 1.701 1.00 44.53 O ATOM 1228 NE2 GLN A 92 15.311 13.872 3.415 1.00 73.15 N ATOM 0 H GLN A 92 12.815 9.682 2.830 1.00 44.42 H new ATOM 0 HA GLN A 92 12.153 11.164 0.395 1.00 55.54 H new ATOM 0 HB2 GLN A 92 14.753 10.445 1.818 1.00 43.42 H new ATOM 0 HB3 GLN A 92 14.690 11.314 0.297 1.00 43.42 H new ATOM 0 HG2 GLN A 92 13.426 13.139 1.370 1.00 61.33 H new ATOM 0 HG3 GLN A 92 13.427 12.265 2.889 1.00 61.33 H new ATOM 0 HE21 GLN A 92 14.443 14.014 3.932 1.00 73.15 H new ATOM 0 HE22 GLN A 92 16.168 14.333 3.721 1.00 73.15 H new ATOM 1237 N VAL A 93 12.806 8.093 0.428 1.00 53.44 N ATOM 1238 CA VAL A 93 13.175 6.875 -0.279 1.00 23.32 C ATOM 1239 C VAL A 93 12.012 5.905 -0.351 1.00 3.11 C ATOM 1240 O VAL A 93 11.057 6.037 0.392 1.00 62.13 O ATOM 1241 CB VAL A 93 14.366 6.178 0.432 1.00 10.22 C ATOM 1242 CG1 VAL A 93 15.621 7.029 0.335 1.00 35.13 C ATOM 1243 CG2 VAL A 93 14.023 5.931 1.896 1.00 11.44 C ATOM 0 H VAL A 93 12.342 7.931 1.322 1.00 53.44 H new ATOM 0 HA VAL A 93 13.461 7.160 -1.291 1.00 23.32 H new ATOM 0 HB VAL A 93 14.553 5.225 -0.062 1.00 10.22 H new ATOM 0 HG11 VAL A 93 16.444 6.523 0.840 1.00 35.13 H new ATOM 0 HG12 VAL A 93 15.877 7.182 -0.713 1.00 35.13 H new ATOM 0 HG13 VAL A 93 15.444 7.994 0.809 1.00 35.13 H new ATOM 0 HG21 VAL A 93 14.863 5.442 2.389 1.00 11.44 H new ATOM 0 HG22 VAL A 93 13.818 6.882 2.387 1.00 11.44 H new ATOM 0 HG23 VAL A 93 13.142 5.292 1.961 1.00 11.44 H new ATOM 1253 N CYS A 94 12.092 4.947 -1.268 1.00 70.41 N ATOM 1254 CA CYS A 94 11.113 3.873 -1.376 1.00 31.45 C ATOM 1255 C CYS A 94 11.031 3.092 -0.068 1.00 41.25 C ATOM 1256 O CYS A 94 12.052 2.865 0.577 1.00 50.20 O ATOM 1257 CB CYS A 94 11.546 2.882 -2.446 1.00 54.44 C ATOM 1258 SG CYS A 94 11.668 3.510 -4.147 1.00 71.52 S ATOM 0 H CYS A 94 12.840 4.894 -1.959 1.00 70.41 H new ATOM 0 HA CYS A 94 10.152 4.327 -1.619 1.00 31.45 H new ATOM 0 HB2 CYS A 94 12.519 2.480 -2.162 1.00 54.44 H new ATOM 0 HB3 CYS A 94 10.843 2.049 -2.441 1.00 54.44 H new ATOM 0 HG CYS A 94 12.272 2.632 -4.891 1.00 71.52 H new ATOM 1263 N PRO A 95 9.834 2.636 0.320 1.00 34.00 N ATOM 1264 CA PRO A 95 9.685 1.804 1.512 1.00 50.51 C ATOM 1265 C PRO A 95 10.333 0.449 1.295 1.00 1.03 C ATOM 1266 O PRO A 95 10.806 -0.204 2.223 1.00 22.23 O ATOM 1267 CB PRO A 95 8.171 1.625 1.681 1.00 30.25 C ATOM 1268 CG PRO A 95 7.502 2.323 0.532 1.00 70.43 C ATOM 1269 CD PRO A 95 8.563 2.868 -0.385 1.00 44.42 C ATOM 0 HA PRO A 95 10.156 2.257 2.385 1.00 50.51 H new ATOM 0 HB2 PRO A 95 7.909 0.567 1.692 1.00 30.25 H new ATOM 0 HB3 PRO A 95 7.839 2.045 2.630 1.00 30.25 H new ATOM 0 HG2 PRO A 95 6.856 1.630 -0.007 1.00 70.43 H new ATOM 0 HG3 PRO A 95 6.868 3.130 0.898 1.00 70.43 H new ATOM 0 HD2 PRO A 95 8.549 2.361 -1.350 1.00 44.42 H new ATOM 0 HD3 PRO A 95 8.408 3.929 -0.580 1.00 44.42 H new ATOM 1277 N LEU A 96 10.367 0.057 0.043 1.00 12.12 N ATOM 1278 CA LEU A 96 10.809 -1.252 -0.338 1.00 74.25 C ATOM 1279 C LEU A 96 12.272 -1.201 -0.776 1.00 70.10 C ATOM 1280 O LEU A 96 13.090 -1.986 -0.333 1.00 55.44 O ATOM 1281 CB LEU A 96 9.941 -1.757 -1.502 1.00 3.23 C ATOM 1282 CG LEU A 96 8.420 -1.720 -1.326 1.00 55.23 C ATOM 1283 CD1 LEU A 96 7.742 -2.300 -2.548 1.00 33.53 C ATOM 1284 CD2 LEU A 96 7.968 -2.428 -0.061 1.00 13.45 C ATOM 0 H LEU A 96 10.086 0.646 -0.741 1.00 12.12 H new ATOM 0 HA LEU A 96 10.717 -1.928 0.512 1.00 74.25 H new ATOM 0 HB2 LEU A 96 10.190 -1.169 -2.385 1.00 3.23 H new ATOM 0 HB3 LEU A 96 10.229 -2.787 -1.712 1.00 3.23 H new ATOM 0 HG LEU A 96 8.125 -0.676 -1.219 1.00 55.23 H new ATOM 0 HD11 LEU A 96 6.661 -2.269 -2.413 1.00 33.53 H new ATOM 0 HD12 LEU A 96 8.015 -1.716 -3.427 1.00 33.53 H new ATOM 0 HD13 LEU A 96 8.061 -3.333 -2.685 1.00 33.53 H new ATOM 0 HD21 LEU A 96 6.882 -2.374 0.018 1.00 13.45 H new ATOM 0 HD22 LEU A 96 8.278 -3.472 -0.098 1.00 13.45 H new ATOM 0 HD23 LEU A 96 8.419 -1.947 0.807 1.00 13.45 H new ATOM 1296 N ASP A 97 12.569 -0.273 -1.679 1.00 62.04 N ATOM 1297 CA ASP A 97 13.929 -0.105 -2.225 1.00 74.45 C ATOM 1298 C ASP A 97 14.887 0.531 -1.240 1.00 33.25 C ATOM 1299 O ASP A 97 16.061 0.162 -1.184 1.00 42.30 O ATOM 1300 CB ASP A 97 13.904 0.753 -3.483 1.00 45.14 C ATOM 1301 CG ASP A 97 13.608 0.014 -4.734 1.00 72.25 C ATOM 1302 OD1 ASP A 97 13.938 -1.189 -4.826 1.00 70.22 O ATOM 1303 OD2 ASP A 97 12.991 0.638 -5.631 1.00 21.14 O ATOM 0 H ASP A 97 11.886 0.384 -2.057 1.00 62.04 H new ATOM 0 HA ASP A 97 14.283 -1.111 -2.450 1.00 74.45 H new ATOM 0 HB2 ASP A 97 13.158 1.538 -3.356 1.00 45.14 H new ATOM 0 HB3 ASP A 97 14.870 1.246 -3.589 1.00 45.14 H new ATOM 1308 N ASN A 98 14.384 1.491 -0.471 1.00 35.04 N ATOM 1309 CA ASN A 98 15.242 2.414 0.301 1.00 30.41 C ATOM 1310 C ASN A 98 16.162 3.189 -0.674 1.00 11.25 C ATOM 1311 O ASN A 98 17.337 3.436 -0.418 1.00 72.21 O ATOM 1312 CB ASN A 98 16.039 1.673 1.403 1.00 11.31 C ATOM 1313 CG ASN A 98 16.747 2.614 2.380 1.00 50.22 C ATOM 1314 OD1 ASN A 98 16.131 3.159 3.291 1.00 4.53 O ATOM 1315 ND2 ASN A 98 18.040 2.785 2.220 1.00 24.22 N ATOM 0 H ASN A 98 13.384 1.659 -0.359 1.00 35.04 H new ATOM 0 HA ASN A 98 14.612 3.132 0.826 1.00 30.41 H new ATOM 0 HB2 ASN A 98 15.360 1.027 1.960 1.00 11.31 H new ATOM 0 HB3 ASN A 98 16.779 1.026 0.932 1.00 11.31 H new ATOM 0 HD21 ASN A 98 18.559 3.384 2.862 1.00 24.22 H new ATOM 0 HD22 ASN A 98 18.525 2.319 1.453 1.00 24.22 H new ATOM 1322 N ARG A 99 15.578 3.570 -1.802 1.00 42.13 N ATOM 1323 CA ARG A 99 16.240 4.373 -2.835 1.00 44.02 C ATOM 1324 C ARG A 99 15.383 5.594 -3.030 1.00 52.14 C ATOM 1325 O ARG A 99 14.196 5.521 -2.753 1.00 11.41 O ATOM 1326 CB ARG A 99 16.264 3.613 -4.160 1.00 74.13 C ATOM 1327 CG ARG A 99 17.067 2.333 -4.165 1.00 21.34 C ATOM 1328 CD ARG A 99 16.926 1.637 -5.509 1.00 61.45 C ATOM 1329 NE ARG A 99 17.641 0.368 -5.585 1.00 34.35 N ATOM 1330 CZ ARG A 99 17.423 -0.559 -6.527 1.00 2.50 C ATOM 1331 NH1 ARG A 99 16.482 -0.366 -7.442 1.00 44.24 N ATOM 1332 NH2 ARG A 99 18.135 -1.676 -6.547 1.00 34.52 N ATOM 0 H ARG A 99 14.615 3.328 -2.034 1.00 42.13 H new ATOM 0 HA ARG A 99 17.262 4.610 -2.538 1.00 44.02 H new ATOM 0 HB2 ARG A 99 15.238 3.378 -4.442 1.00 74.13 H new ATOM 0 HB3 ARG A 99 16.663 4.274 -4.930 1.00 74.13 H new ATOM 0 HG2 ARG A 99 18.116 2.551 -3.967 1.00 21.34 H new ATOM 0 HG3 ARG A 99 16.723 1.675 -3.367 1.00 21.34 H new ATOM 0 HD2 ARG A 99 15.869 1.462 -5.709 1.00 61.45 H new ATOM 0 HD3 ARG A 99 17.294 2.300 -6.293 1.00 61.45 H new ATOM 0 HE ARG A 99 18.350 0.175 -4.878 1.00 34.35 H new ATOM 0 HH11 ARG A 99 15.925 0.488 -7.428 1.00 44.24 H new ATOM 0 HH12 ARG A 99 16.316 -1.072 -8.159 1.00 44.24 H new ATOM 0 HH21 ARG A 99 18.855 -1.835 -5.842 1.00 34.52 H new ATOM 0 HH22 ARG A 99 17.963 -2.377 -7.267 1.00 34.52 H new ATOM 1346 N GLU A 100 15.947 6.705 -3.497 1.00 51.15 N ATOM 1347 CA GLU A 100 15.136 7.906 -3.705 1.00 32.21 C ATOM 1348 C GLU A 100 14.011 7.602 -4.688 1.00 24.33 C ATOM 1349 O GLU A 100 14.261 7.160 -5.815 1.00 52.10 O ATOM 1350 CB GLU A 100 15.980 9.071 -4.219 1.00 23.43 C ATOM 1351 CG GLU A 100 15.185 10.354 -4.440 1.00 70.34 C ATOM 1352 CD GLU A 100 16.036 11.488 -4.956 1.00 0.12 C ATOM 1353 OE1 GLU A 100 16.754 11.289 -5.958 1.00 73.04 O ATOM 1354 OE2 GLU A 100 15.990 12.589 -4.367 1.00 53.42 O ATOM 0 H GLU A 100 16.934 6.801 -3.734 1.00 51.15 H new ATOM 0 HA GLU A 100 14.714 8.200 -2.744 1.00 32.21 H new ATOM 0 HB2 GLU A 100 16.782 9.269 -3.507 1.00 23.43 H new ATOM 0 HB3 GLU A 100 16.452 8.780 -5.158 1.00 23.43 H new ATOM 0 HG2 GLU A 100 14.379 10.159 -5.148 1.00 70.34 H new ATOM 0 HG3 GLU A 100 14.719 10.654 -3.501 1.00 70.34 H new ATOM 1361 N TRP A 101 12.789 7.836 -4.255 1.00 21.35 N ATOM 1362 CA TRP A 101 11.625 7.505 -5.038 1.00 64.20 C ATOM 1363 C TRP A 101 11.430 8.495 -6.196 1.00 25.11 C ATOM 1364 O TRP A 101 11.380 9.706 -5.989 1.00 43.01 O ATOM 1365 CB TRP A 101 10.376 7.469 -4.128 1.00 42.20 C ATOM 1366 CG TRP A 101 9.089 7.601 -4.889 1.00 31.05 C ATOM 1367 CD1 TRP A 101 8.456 8.759 -5.220 1.00 70.51 C ATOM 1368 CD2 TRP A 101 8.291 6.551 -5.418 1.00 41.32 C ATOM 1369 NE1 TRP A 101 7.327 8.497 -5.930 1.00 62.51 N ATOM 1370 CE2 TRP A 101 7.196 7.151 -6.065 1.00 72.10 C ATOM 1371 CE3 TRP A 101 8.394 5.168 -5.412 1.00 62.32 C ATOM 1372 CZ2 TRP A 101 6.215 6.419 -6.700 1.00 44.12 C ATOM 1373 CZ3 TRP A 101 7.411 4.435 -6.047 1.00 51.24 C ATOM 1374 CH2 TRP A 101 6.332 5.072 -6.685 1.00 2.41 C ATOM 0 H TRP A 101 12.579 8.260 -3.352 1.00 21.35 H new ATOM 0 HA TRP A 101 11.773 6.518 -5.476 1.00 64.20 H new ATOM 0 HB2 TRP A 101 10.367 6.532 -3.570 1.00 42.20 H new ATOM 0 HB3 TRP A 101 10.443 8.275 -3.397 1.00 42.20 H new ATOM 0 HD1 TRP A 101 8.802 9.747 -4.956 1.00 70.51 H new ATOM 0 HE1 TRP A 101 6.683 9.196 -6.301 1.00 62.51 H new ATOM 0 HE3 TRP A 101 9.222 4.677 -4.923 1.00 62.32 H new ATOM 0 HZ2 TRP A 101 5.384 6.904 -7.191 1.00 44.12 H new ATOM 0 HZ3 TRP A 101 7.472 3.357 -6.054 1.00 51.24 H new ATOM 0 HH2 TRP A 101 5.579 4.472 -7.174 1.00 2.41 H new ATOM 1385 N GLU A 102 11.314 7.961 -7.406 1.00 1.21 N ATOM 1386 CA GLU A 102 11.027 8.759 -8.595 1.00 54.12 C ATOM 1387 C GLU A 102 9.746 8.278 -9.276 1.00 24.24 C ATOM 1388 O GLU A 102 9.521 7.065 -9.418 1.00 1.34 O ATOM 1389 CB GLU A 102 12.203 8.729 -9.575 1.00 21.41 C ATOM 1390 CG GLU A 102 13.425 9.502 -9.107 1.00 2.43 C ATOM 1391 CD GLU A 102 13.161 10.990 -8.994 1.00 21.22 C ATOM 1392 OE1 GLU A 102 12.659 11.587 -9.969 1.00 23.34 O ATOM 1393 OE2 GLU A 102 13.449 11.577 -7.939 1.00 14.55 O ATOM 0 H GLU A 102 11.416 6.963 -7.592 1.00 1.21 H new ATOM 0 HA GLU A 102 10.879 9.791 -8.277 1.00 54.12 H new ATOM 0 HB2 GLU A 102 12.489 7.692 -9.750 1.00 21.41 H new ATOM 0 HB3 GLU A 102 11.875 9.135 -10.532 1.00 21.41 H new ATOM 0 HG2 GLU A 102 13.745 9.118 -8.138 1.00 2.43 H new ATOM 0 HG3 GLU A 102 14.246 9.334 -9.804 1.00 2.43 H new ATOM 1400 N PHE A 103 8.914 9.228 -9.685 1.00 51.42 N ATOM 1401 CA PHE A 103 7.651 8.926 -10.351 1.00 64.52 C ATOM 1402 C PHE A 103 7.908 8.529 -11.800 1.00 34.51 C ATOM 1403 O PHE A 103 8.703 9.166 -12.490 1.00 4.30 O ATOM 1404 CB PHE A 103 6.720 10.141 -10.321 1.00 2.43 C ATOM 1405 CG PHE A 103 6.263 10.556 -8.957 1.00 54.45 C ATOM 1406 CD1 PHE A 103 5.220 9.901 -8.336 1.00 63.52 C ATOM 1407 CD2 PHE A 103 6.869 11.605 -8.303 1.00 34.34 C ATOM 1408 CE1 PHE A 103 4.789 10.283 -7.086 1.00 54.42 C ATOM 1409 CE2 PHE A 103 6.447 11.994 -7.051 1.00 32.54 C ATOM 1410 CZ PHE A 103 5.404 11.332 -6.441 1.00 75.34 C ATOM 0 H PHE A 103 9.093 10.225 -9.566 1.00 51.42 H new ATOM 0 HA PHE A 103 7.176 8.100 -9.821 1.00 64.52 H new ATOM 0 HB2 PHE A 103 7.231 10.983 -10.788 1.00 2.43 H new ATOM 0 HB3 PHE A 103 5.843 9.923 -10.930 1.00 2.43 H new ATOM 0 HD1 PHE A 103 4.735 9.077 -8.838 1.00 63.52 H new ATOM 0 HD2 PHE A 103 7.685 12.129 -8.778 1.00 34.34 H new ATOM 0 HE1 PHE A 103 3.971 9.761 -6.613 1.00 54.42 H new ATOM 0 HE2 PHE A 103 6.933 12.817 -6.548 1.00 32.54 H new ATOM 0 HZ PHE A 103 5.070 11.635 -5.460 1.00 75.34 H new ATOM 1420 N GLN A 104 7.237 7.492 -12.255 1.00 33.25 N ATOM 1421 CA GLN A 104 7.432 6.996 -13.610 1.00 40.22 C ATOM 1422 C GLN A 104 6.413 7.596 -14.592 1.00 43.44 C ATOM 1423 O GLN A 104 6.655 8.654 -15.171 1.00 22.10 O ATOM 1424 CB GLN A 104 7.398 5.458 -13.622 1.00 72.32 C ATOM 1425 CG GLN A 104 7.644 4.801 -14.968 1.00 33.24 C ATOM 1426 CD GLN A 104 9.034 5.065 -15.499 1.00 32.32 C ATOM 1427 OE1 GLN A 104 9.989 4.374 -15.144 1.00 61.13 O ATOM 1428 NE2 GLN A 104 9.162 6.064 -16.337 1.00 13.42 N ATOM 0 H GLN A 104 6.550 6.972 -11.709 1.00 33.25 H new ATOM 0 HA GLN A 104 8.416 7.319 -13.951 1.00 40.22 H new ATOM 0 HB2 GLN A 104 8.146 5.092 -12.918 1.00 72.32 H new ATOM 0 HB3 GLN A 104 6.426 5.132 -13.252 1.00 72.32 H new ATOM 0 HG2 GLN A 104 7.493 3.725 -14.876 1.00 33.24 H new ATOM 0 HG3 GLN A 104 6.910 5.166 -15.686 1.00 33.24 H new ATOM 0 HE21 GLN A 104 8.345 6.612 -16.606 1.00 13.42 H new ATOM 0 HE22 GLN A 104 10.079 6.294 -16.721 1.00 13.42 H new