USER MOD reduce.3.24.130724 H: found=0, std=0, add=433, rem=0, adj=14 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 -95:sc= 0.442 USER MOD Set 1.2: A 77 HIS : no HE2:sc= -4.18! C(o=-3.6!,f=-2.5!) USER MOD Set 1.3: A 94 CYS SG : rot 158:sc= 0.183 USER MOD Set 2.1: A 42 CYS SG : rot 40:sc= 0.941 USER MOD Set 2.2: A 45 CYS SG : rot -62:sc= 0.65 USER MOD Set 2.3: A 53 CYS SG : rot -64:sc= 2.05 USER MOD Set 2.4: A 56 CYS SG : rot 161:sc= -3.67! USER MOD Set 2.5: A 68 CYS SG : rot -163:sc= 0.823 USER MOD Set 2.6: A 69 THR OG1 : rot 180:sc= -0.0859 USER MOD Set 2.7: A 80 HIS : no HE2:sc= -0.819 K(o=-2.2,f=-7.4!) USER MOD Set 2.8: A 82 HIS : no HD1:sc= -1.45 K(o=-2.2,f=-3.4) USER MOD Set 2.9: A 83 CYS SG : rot -163:sc= -0.636 USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 ASN : amide:sc= -2.25 K(o=-2.3,f=-0.51) USER MOD Single : A 48 HIS : no HD1:sc= 0.275 K(o=0.27,f=-3.3!) USER MOD Single : A 50 MET CE :methyl 164:sc= -0.044 (180deg=-0.377) USER MOD Single : A 57 GLN : amide:sc= 0.907 K(o=0.91,f=-1.1) USER MOD Single : A 76 ASN : amide:sc= -0.212 K(o=-0.21,f=-1) USER MOD Single : A 85 SER OG : rot 87:sc= 1.26 USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 THR OG1 : rot -20:sc= 0.0568 USER MOD Single : A 92 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 98 ASN : amide:sc= 0 K(o=0,f=-0.99) USER MOD Single : A 104 GLN : amide:sc= -0.382 X(o=-0.38,f=-0.47) USER MOD ----------------------------------------------------------------- ATOM 436 N ASP A 40 1.290 -4.871 -7.044 1.00 31.41 N ATOM 437 CA ASP A 40 -0.124 -4.679 -7.361 1.00 41.41 C ATOM 438 C ASP A 40 -0.903 -4.466 -6.078 1.00 22.55 C ATOM 439 O ASP A 40 -2.131 -4.473 -6.054 1.00 24.34 O ATOM 440 CB ASP A 40 -0.744 -5.779 -8.257 1.00 2.10 C ATOM 441 CG ASP A 40 -1.063 -7.086 -7.567 1.00 62.15 C ATOM 442 OD1 ASP A 40 -0.144 -7.858 -7.283 1.00 64.24 O ATOM 443 OD2 ASP A 40 -2.263 -7.370 -7.349 1.00 1.31 O ATOM 0 HA ASP A 40 -0.192 -3.784 -7.979 1.00 41.41 H new ATOM 0 HB2 ASP A 40 -1.662 -5.389 -8.697 1.00 2.10 H new ATOM 0 HB3 ASP A 40 -0.057 -5.982 -9.079 1.00 2.10 H new ATOM 448 N ASN A 41 -0.167 -4.258 -5.020 1.00 14.35 N ATOM 449 CA ASN A 41 -0.712 -3.940 -3.730 1.00 54.41 C ATOM 450 C ASN A 41 0.025 -2.747 -3.162 1.00 51.12 C ATOM 451 O ASN A 41 1.249 -2.710 -3.174 1.00 1.33 O ATOM 452 CB ASN A 41 -0.570 -5.133 -2.789 1.00 50.22 C ATOM 453 CG ASN A 41 -1.040 -4.852 -1.368 1.00 52.54 C ATOM 454 OD1 ASN A 41 -2.235 -4.943 -1.060 1.00 54.11 O ATOM 455 ND2 ASN A 41 -0.102 -4.557 -0.485 1.00 41.41 N ATOM 0 H ASN A 41 0.852 -4.306 -5.032 1.00 14.35 H new ATOM 0 HA ASN A 41 -1.771 -3.703 -3.833 1.00 54.41 H new ATOM 0 HB2 ASN A 41 -1.139 -5.971 -3.191 1.00 50.22 H new ATOM 0 HB3 ASN A 41 0.475 -5.441 -2.762 1.00 50.22 H new ATOM 0 HD21 ASN A 41 -0.353 -4.395 0.490 1.00 41.41 H new ATOM 0 HD22 ASN A 41 0.873 -4.491 -0.779 1.00 41.41 H new ATOM 462 N CYS A 42 -0.712 -1.774 -2.695 1.00 52.44 N ATOM 463 CA CYS A 42 -0.122 -0.643 -2.040 1.00 2.41 C ATOM 464 C CYS A 42 0.164 -1.064 -0.638 1.00 44.25 C ATOM 465 O CYS A 42 -0.748 -1.243 0.138 1.00 42.20 O ATOM 466 CB CYS A 42 -1.111 0.518 -2.000 1.00 11.05 C ATOM 467 SG CYS A 42 -0.426 2.110 -1.435 1.00 22.02 S ATOM 0 H CYS A 42 -1.730 -1.745 -2.758 1.00 52.44 H new ATOM 0 HA CYS A 42 0.776 -0.322 -2.567 1.00 2.41 H new ATOM 0 HB2 CYS A 42 -1.526 0.654 -2.999 1.00 11.05 H new ATOM 0 HB3 CYS A 42 -1.939 0.245 -1.346 1.00 11.05 H new ATOM 0 HG CYS A 42 0.765 2.271 -1.931 1.00 22.02 H new ATOM 472 N ALA A 43 1.412 -1.215 -0.308 1.00 60.41 N ATOM 473 CA ALA A 43 1.774 -1.731 0.995 1.00 1.32 C ATOM 474 C ALA A 43 1.697 -0.635 2.036 1.00 33.15 C ATOM 475 O ALA A 43 1.769 -0.889 3.239 1.00 43.30 O ATOM 476 CB ALA A 43 3.160 -2.346 0.946 1.00 4.13 C ATOM 0 H ALA A 43 2.201 -0.991 -0.915 1.00 60.41 H new ATOM 0 HA ALA A 43 1.067 -2.511 1.278 1.00 1.32 H new ATOM 0 HB1 ALA A 43 3.422 -2.731 1.931 1.00 4.13 H new ATOM 0 HB2 ALA A 43 3.171 -3.162 0.223 1.00 4.13 H new ATOM 0 HB3 ALA A 43 3.884 -1.588 0.648 1.00 4.13 H new ATOM 482 N ILE A 44 1.560 0.590 1.562 1.00 14.34 N ATOM 483 CA ILE A 44 1.524 1.739 2.430 1.00 24.42 C ATOM 484 C ILE A 44 0.219 1.756 3.243 1.00 12.21 C ATOM 485 O ILE A 44 0.221 1.973 4.452 1.00 21.31 O ATOM 486 CB ILE A 44 1.679 3.030 1.607 1.00 35.23 C ATOM 487 CG1 ILE A 44 2.955 2.935 0.768 1.00 32.31 C ATOM 488 CG2 ILE A 44 1.739 4.245 2.530 1.00 12.25 C ATOM 489 CD1 ILE A 44 3.201 4.121 -0.136 1.00 21.02 C ATOM 0 H ILE A 44 1.472 0.809 0.570 1.00 14.34 H new ATOM 0 HA ILE A 44 2.357 1.679 3.131 1.00 24.42 H new ATOM 0 HB ILE A 44 0.818 3.147 0.949 1.00 35.23 H new ATOM 0 HG12 ILE A 44 3.807 2.822 1.438 1.00 32.31 H new ATOM 0 HG13 ILE A 44 2.907 2.033 0.158 1.00 32.31 H new ATOM 0 HG21 ILE A 44 1.849 5.150 1.933 1.00 12.25 H new ATOM 0 HG22 ILE A 44 0.820 4.304 3.114 1.00 12.25 H new ATOM 0 HG23 ILE A 44 2.591 4.149 3.203 1.00 12.25 H new ATOM 0 HD11 ILE A 44 4.126 3.969 -0.693 1.00 21.02 H new ATOM 0 HD12 ILE A 44 2.370 4.225 -0.834 1.00 21.02 H new ATOM 0 HD13 ILE A 44 3.285 5.026 0.466 1.00 21.02 H new ATOM 501 N CYS A 45 -0.888 1.508 2.559 1.00 70.12 N ATOM 502 CA CYS A 45 -2.193 1.386 3.213 1.00 30.14 C ATOM 503 C CYS A 45 -2.518 -0.091 3.400 1.00 22.52 C ATOM 504 O CYS A 45 -3.222 -0.484 4.335 1.00 3.22 O ATOM 505 CB CYS A 45 -3.256 2.026 2.322 1.00 73.01 C ATOM 506 SG CYS A 45 -3.225 1.434 0.610 1.00 23.10 S ATOM 0 H CYS A 45 -0.914 1.386 1.547 1.00 70.12 H new ATOM 0 HA CYS A 45 -2.174 1.885 4.182 1.00 30.14 H new ATOM 0 HB2 CYS A 45 -4.240 1.829 2.747 1.00 73.01 H new ATOM 0 HB3 CYS A 45 -3.117 3.107 2.326 1.00 73.01 H new ATOM 0 HG CYS A 45 -2.084 1.738 0.066 1.00 23.10 H new ATOM 511 N ARG A 46 -1.978 -0.871 2.491 1.00 13.40 N ATOM 512 CA ARG A 46 -2.182 -2.301 2.360 1.00 52.45 C ATOM 513 C ARG A 46 -3.527 -2.595 1.723 1.00 72.44 C ATOM 514 O ARG A 46 -4.376 -3.283 2.287 1.00 12.01 O ATOM 515 CB ARG A 46 -1.923 -3.095 3.642 1.00 45.02 C ATOM 516 CG ARG A 46 -1.796 -4.598 3.412 1.00 13.12 C ATOM 517 CD ARG A 46 -1.480 -5.355 4.692 1.00 1.12 C ATOM 518 NE ARG A 46 -2.589 -5.342 5.649 1.00 52.34 N ATOM 519 CZ ARG A 46 -2.521 -5.786 6.904 1.00 33.12 C ATOM 520 NH1 ARG A 46 -1.367 -6.227 7.399 1.00 34.25 N ATOM 521 NH2 ARG A 46 -3.611 -5.789 7.665 1.00 55.54 N ATOM 0 H ARG A 46 -1.346 -0.504 1.779 1.00 13.40 H new ATOM 0 HA ARG A 46 -1.411 -2.666 1.681 1.00 52.45 H new ATOM 0 HB2 ARG A 46 -1.009 -2.728 4.109 1.00 45.02 H new ATOM 0 HB3 ARG A 46 -2.736 -2.910 4.345 1.00 45.02 H new ATOM 0 HG2 ARG A 46 -2.726 -4.978 2.988 1.00 13.12 H new ATOM 0 HG3 ARG A 46 -1.012 -4.786 2.679 1.00 13.12 H new ATOM 0 HD2 ARG A 46 -1.231 -6.387 4.446 1.00 1.12 H new ATOM 0 HD3 ARG A 46 -0.598 -4.917 5.159 1.00 1.12 H new ATOM 0 HE ARG A 46 -3.481 -4.964 5.331 1.00 52.34 H new ATOM 0 HH11 ARG A 46 -0.529 -6.226 6.817 1.00 34.25 H new ATOM 0 HH12 ARG A 46 -1.320 -6.566 8.360 1.00 34.25 H new ATOM 0 HH21 ARG A 46 -4.497 -5.452 7.288 1.00 55.54 H new ATOM 0 HH22 ARG A 46 -3.561 -6.128 8.626 1.00 55.54 H new ATOM 535 N ASN A 47 -3.723 -2.022 0.554 1.00 74.20 N ATOM 536 CA ASN A 47 -4.883 -2.327 -0.269 1.00 34.42 C ATOM 537 C ASN A 47 -4.419 -2.442 -1.709 1.00 62.31 C ATOM 538 O ASN A 47 -3.272 -2.137 -2.003 1.00 13.21 O ATOM 539 CB ASN A 47 -5.983 -1.257 -0.135 1.00 12.30 C ATOM 540 CG ASN A 47 -7.344 -1.761 -0.608 1.00 54.24 C ATOM 541 OD1 ASN A 47 -8.095 -2.364 0.157 1.00 43.04 O ATOM 542 ND2 ASN A 47 -7.681 -1.505 -1.856 1.00 42.32 N ATOM 0 H ASN A 47 -3.089 -1.335 0.146 1.00 74.20 H new ATOM 0 HA ASN A 47 -5.324 -3.266 0.067 1.00 34.42 H new ATOM 0 HB2 ASN A 47 -6.056 -0.943 0.906 1.00 12.30 H new ATOM 0 HB3 ASN A 47 -5.703 -0.377 -0.714 1.00 12.30 H new ATOM 0 HD21 ASN A 47 -8.587 -1.809 -2.212 1.00 42.32 H new ATOM 0 HD22 ASN A 47 -7.036 -1.003 -2.466 1.00 42.32 H new ATOM 549 N HIS A 48 -5.289 -2.870 -2.594 1.00 64.12 N ATOM 550 CA HIS A 48 -4.910 -3.147 -3.973 1.00 2.44 C ATOM 551 C HIS A 48 -4.392 -1.892 -4.681 1.00 51.34 C ATOM 552 O HIS A 48 -4.790 -0.769 -4.349 1.00 61.04 O ATOM 553 CB HIS A 48 -6.066 -3.766 -4.750 1.00 52.32 C ATOM 554 CG HIS A 48 -5.596 -4.650 -5.849 1.00 21.20 C ATOM 555 ND1 HIS A 48 -5.967 -4.511 -7.164 1.00 25.31 N ATOM 556 CD2 HIS A 48 -4.765 -5.707 -5.805 1.00 53.42 C ATOM 557 CE1 HIS A 48 -5.378 -5.458 -7.881 1.00 63.34 C ATOM 558 NE2 HIS A 48 -4.647 -6.195 -7.074 1.00 62.02 N ATOM 0 H HIS A 48 -6.274 -3.037 -2.388 1.00 64.12 H new ATOM 0 HA HIS A 48 -4.095 -3.870 -3.942 1.00 2.44 H new ATOM 0 HB2 HIS A 48 -6.694 -4.340 -4.068 1.00 52.32 H new ATOM 0 HB3 HIS A 48 -6.688 -2.973 -5.165 1.00 52.32 H new ATOM 0 HD2 HIS A 48 -4.279 -6.099 -4.924 1.00 53.42 H new ATOM 0 HE1 HIS A 48 -5.481 -5.600 -8.947 1.00 63.34 H new ATOM 0 HE2 HIS A 48 -4.084 -6.999 -7.351 1.00 62.02 H new ATOM 566 N ILE A 49 -3.516 -2.110 -5.657 1.00 10.24 N ATOM 567 CA ILE A 49 -2.760 -1.050 -6.328 1.00 25.23 C ATOM 568 C ILE A 49 -3.605 0.117 -6.867 1.00 34.44 C ATOM 569 O ILE A 49 -3.340 1.272 -6.545 1.00 43.34 O ATOM 570 CB ILE A 49 -1.900 -1.627 -7.493 1.00 50.24 C ATOM 571 CG1 ILE A 49 -1.223 -0.516 -8.274 1.00 23.43 C ATOM 572 CG2 ILE A 49 -2.721 -2.504 -8.424 1.00 43.40 C ATOM 573 CD1 ILE A 49 -0.255 0.276 -7.454 1.00 3.12 C ATOM 0 H ILE A 49 -3.306 -3.043 -6.012 1.00 10.24 H new ATOM 0 HA ILE A 49 -2.128 -0.638 -5.541 1.00 25.23 H new ATOM 0 HB ILE A 49 -1.131 -2.253 -7.040 1.00 50.24 H new ATOM 0 HG12 ILE A 49 -0.699 -0.948 -9.127 1.00 23.43 H new ATOM 0 HG13 ILE A 49 -1.984 0.154 -8.674 1.00 23.43 H new ATOM 0 HG21 ILE A 49 -2.083 -2.885 -9.221 1.00 43.40 H new ATOM 0 HG22 ILE A 49 -3.139 -3.340 -7.862 1.00 43.40 H new ATOM 0 HG23 ILE A 49 -3.531 -1.917 -8.857 1.00 43.40 H new ATOM 0 HD11 ILE A 49 0.194 1.054 -8.072 1.00 3.12 H new ATOM 0 HD12 ILE A 49 -0.779 0.735 -6.616 1.00 3.12 H new ATOM 0 HD13 ILE A 49 0.526 -0.383 -7.076 1.00 3.12 H new ATOM 585 N MET A 50 -4.596 -0.161 -7.654 1.00 12.21 N ATOM 586 CA MET A 50 -5.375 0.904 -8.207 1.00 30.14 C ATOM 587 C MET A 50 -6.820 0.704 -7.832 1.00 55.22 C ATOM 588 O MET A 50 -7.641 0.214 -8.604 1.00 11.43 O ATOM 589 CB MET A 50 -5.129 1.049 -9.713 1.00 31.23 C ATOM 590 CG MET A 50 -5.926 2.145 -10.402 1.00 72.42 C ATOM 591 SD MET A 50 -5.523 2.294 -12.156 1.00 70.45 S ATOM 592 CE MET A 50 -6.149 0.739 -12.788 1.00 23.31 C ATOM 0 H MET A 50 -4.883 -1.101 -7.926 1.00 12.21 H new ATOM 0 HA MET A 50 -5.065 1.859 -7.783 1.00 30.14 H new ATOM 0 HB2 MET A 50 -4.068 1.239 -9.874 1.00 31.23 H new ATOM 0 HB3 MET A 50 -5.359 0.099 -10.195 1.00 31.23 H new ATOM 0 HG2 MET A 50 -6.991 1.939 -10.293 1.00 72.42 H new ATOM 0 HG3 MET A 50 -5.733 3.096 -9.906 1.00 72.42 H new ATOM 0 HE1 MET A 50 -6.235 0.796 -13.873 1.00 23.31 H new ATOM 0 HE2 MET A 50 -5.464 -0.065 -12.520 1.00 23.31 H new ATOM 0 HE3 MET A 50 -7.130 0.539 -12.356 1.00 23.31 H new ATOM 602 N ASP A 51 -7.082 1.062 -6.603 1.00 40.33 N ATOM 603 CA ASP A 51 -8.327 0.805 -5.928 1.00 33.54 C ATOM 604 C ASP A 51 -8.426 1.848 -4.809 1.00 40.42 C ATOM 605 O ASP A 51 -7.630 2.800 -4.784 1.00 74.54 O ATOM 606 CB ASP A 51 -8.243 -0.621 -5.324 1.00 13.51 C ATOM 607 CG ASP A 51 -9.574 -1.271 -4.961 1.00 71.45 C ATOM 608 OD1 ASP A 51 -10.408 -0.641 -4.287 1.00 13.03 O ATOM 609 OD2 ASP A 51 -9.768 -2.447 -5.320 1.00 72.30 O ATOM 0 H ASP A 51 -6.408 1.560 -6.022 1.00 40.33 H new ATOM 0 HA ASP A 51 -9.193 0.866 -6.587 1.00 33.54 H new ATOM 0 HB2 ASP A 51 -7.728 -1.266 -6.036 1.00 13.51 H new ATOM 0 HB3 ASP A 51 -7.625 -0.579 -4.427 1.00 13.51 H new ATOM 614 N LEU A 52 -9.356 1.673 -3.915 1.00 54.23 N ATOM 615 CA LEU A 52 -9.538 2.515 -2.745 1.00 61.34 C ATOM 616 C LEU A 52 -8.421 2.294 -1.738 1.00 5.14 C ATOM 617 O LEU A 52 -7.820 1.232 -1.696 1.00 1.31 O ATOM 618 CB LEU A 52 -10.885 2.175 -2.122 1.00 64.13 C ATOM 619 CG LEU A 52 -12.088 2.613 -2.943 1.00 53.21 C ATOM 620 CD1 LEU A 52 -13.367 1.968 -2.428 1.00 71.40 C ATOM 621 CD2 LEU A 52 -12.193 4.133 -2.891 1.00 2.24 C ATOM 0 H LEU A 52 -10.038 0.916 -3.973 1.00 54.23 H new ATOM 0 HA LEU A 52 -9.511 3.564 -3.040 1.00 61.34 H new ATOM 0 HB2 LEU A 52 -10.939 1.097 -1.969 1.00 64.13 H new ATOM 0 HB3 LEU A 52 -10.944 2.640 -1.138 1.00 64.13 H new ATOM 0 HG LEU A 52 -11.954 2.290 -3.975 1.00 53.21 H new ATOM 0 HD11 LEU A 52 -14.211 2.299 -3.034 1.00 71.40 H new ATOM 0 HD12 LEU A 52 -13.278 0.883 -2.491 1.00 71.40 H new ATOM 0 HD13 LEU A 52 -13.529 2.259 -1.390 1.00 71.40 H new ATOM 0 HD21 LEU A 52 -13.053 4.459 -3.477 1.00 2.24 H new ATOM 0 HD22 LEU A 52 -12.316 4.454 -1.857 1.00 2.24 H new ATOM 0 HD23 LEU A 52 -11.285 4.575 -3.302 1.00 2.24 H new ATOM 633 N CYS A 53 -8.105 3.317 -0.971 1.00 61.32 N ATOM 634 CA CYS A 53 -7.125 3.187 0.093 1.00 63.12 C ATOM 635 C CYS A 53 -7.839 2.759 1.390 1.00 44.33 C ATOM 636 O CYS A 53 -8.969 2.268 1.352 1.00 13.54 O ATOM 637 CB CYS A 53 -6.414 4.529 0.316 1.00 54.21 C ATOM 638 SG CYS A 53 -5.831 5.365 -1.206 1.00 31.23 S ATOM 0 H CYS A 53 -8.511 4.248 -1.063 1.00 61.32 H new ATOM 0 HA CYS A 53 -6.386 2.436 -0.185 1.00 63.12 H new ATOM 0 HB2 CYS A 53 -7.094 5.199 0.842 1.00 54.21 H new ATOM 0 HB3 CYS A 53 -5.559 4.364 0.971 1.00 54.21 H new ATOM 0 HG CYS A 53 -4.922 4.635 -1.781 1.00 31.23 H new ATOM 643 N ILE A 54 -7.167 2.956 2.513 1.00 52.22 N ATOM 644 CA ILE A 54 -7.695 2.664 3.856 1.00 13.23 C ATOM 645 C ILE A 54 -9.090 3.254 4.122 1.00 42.13 C ATOM 646 O ILE A 54 -10.114 2.586 3.950 1.00 53.34 O ATOM 647 CB ILE A 54 -6.713 3.164 4.944 1.00 51.44 C ATOM 648 CG1 ILE A 54 -6.051 4.493 4.510 1.00 70.13 C ATOM 649 CG2 ILE A 54 -5.690 2.105 5.284 1.00 31.44 C ATOM 650 CD1 ILE A 54 -5.090 5.073 5.518 1.00 23.13 C ATOM 0 H ILE A 54 -6.219 3.331 2.527 1.00 52.22 H new ATOM 0 HA ILE A 54 -7.798 1.580 3.900 1.00 13.23 H new ATOM 0 HB ILE A 54 -7.278 3.362 5.855 1.00 51.44 H new ATOM 0 HG12 ILE A 54 -5.519 4.330 3.572 1.00 70.13 H new ATOM 0 HG13 ILE A 54 -6.833 5.225 4.310 1.00 70.13 H new ATOM 0 HG21 ILE A 54 -5.014 2.485 6.050 1.00 31.44 H new ATOM 0 HG22 ILE A 54 -6.198 1.215 5.656 1.00 31.44 H new ATOM 0 HG23 ILE A 54 -5.119 1.850 4.391 1.00 31.44 H new ATOM 0 HD11 ILE A 54 -4.674 6.003 5.131 1.00 23.13 H new ATOM 0 HD12 ILE A 54 -5.618 5.272 6.451 1.00 23.13 H new ATOM 0 HD13 ILE A 54 -4.283 4.363 5.702 1.00 23.13 H new ATOM 662 N GLU A 55 -9.125 4.494 4.540 1.00 60.10 N ATOM 663 CA GLU A 55 -10.361 5.152 4.873 1.00 34.42 C ATOM 664 C GLU A 55 -11.077 5.632 3.644 1.00 55.14 C ATOM 665 O GLU A 55 -12.253 5.916 3.696 1.00 64.13 O ATOM 666 CB GLU A 55 -10.129 6.311 5.820 1.00 0.24 C ATOM 667 CG GLU A 55 -9.513 5.893 7.139 1.00 64.12 C ATOM 668 CD GLU A 55 -9.389 7.046 8.111 1.00 14.54 C ATOM 669 OE1 GLU A 55 -9.917 8.132 7.822 1.00 61.42 O ATOM 670 OE2 GLU A 55 -8.782 6.867 9.186 1.00 54.14 O ATOM 0 H GLU A 55 -8.296 5.076 4.659 1.00 60.10 H new ATOM 0 HA GLU A 55 -10.990 4.414 5.372 1.00 34.42 H new ATOM 0 HB2 GLU A 55 -9.478 7.040 5.338 1.00 0.24 H new ATOM 0 HB3 GLU A 55 -11.079 6.810 6.012 1.00 0.24 H new ATOM 0 HG2 GLU A 55 -10.121 5.107 7.588 1.00 64.12 H new ATOM 0 HG3 GLU A 55 -8.526 5.468 6.957 1.00 64.12 H new ATOM 677 N CYS A 56 -10.359 5.695 2.537 1.00 70.21 N ATOM 678 CA CYS A 56 -10.894 6.276 1.298 1.00 55.55 C ATOM 679 C CYS A 56 -12.221 5.652 0.864 1.00 43.14 C ATOM 680 O CYS A 56 -13.103 6.352 0.366 1.00 2.25 O ATOM 681 CB CYS A 56 -9.883 6.151 0.185 1.00 44.53 C ATOM 682 SG CYS A 56 -8.370 7.091 0.482 1.00 65.31 S ATOM 0 H CYS A 56 -9.401 5.353 2.461 1.00 70.21 H new ATOM 0 HA CYS A 56 -11.091 7.327 1.509 1.00 55.55 H new ATOM 0 HB2 CYS A 56 -9.628 5.100 0.052 1.00 44.53 H new ATOM 0 HB3 CYS A 56 -10.336 6.490 -0.747 1.00 44.53 H new ATOM 0 HG CYS A 56 -7.420 6.637 -0.280 1.00 65.31 H new ATOM 687 N GLN A 57 -12.352 4.356 1.060 1.00 23.11 N ATOM 688 CA GLN A 57 -13.601 3.663 0.778 1.00 52.25 C ATOM 689 C GLN A 57 -14.802 4.261 1.544 1.00 54.21 C ATOM 690 O GLN A 57 -15.889 4.388 0.994 1.00 34.54 O ATOM 691 CB GLN A 57 -13.436 2.150 0.996 1.00 12.13 C ATOM 692 CG GLN A 57 -12.670 1.754 2.252 1.00 64.52 C ATOM 693 CD GLN A 57 -13.493 1.816 3.511 1.00 73.12 C ATOM 694 OE1 GLN A 57 -14.693 1.585 3.493 1.00 62.12 O ATOM 695 NE2 GLN A 57 -12.852 2.138 4.608 1.00 54.31 N ATOM 0 H GLN A 57 -11.608 3.756 1.415 1.00 23.11 H new ATOM 0 HA GLN A 57 -13.839 3.816 -0.275 1.00 52.25 H new ATOM 0 HB2 GLN A 57 -14.426 1.695 1.035 1.00 12.13 H new ATOM 0 HB3 GLN A 57 -12.925 1.728 0.130 1.00 12.13 H new ATOM 0 HG2 GLN A 57 -12.288 0.741 2.129 1.00 64.52 H new ATOM 0 HG3 GLN A 57 -11.806 2.410 2.361 1.00 64.52 H new ATOM 0 HE21 GLN A 57 -11.849 2.323 4.577 1.00 54.31 H new ATOM 0 HE22 GLN A 57 -13.356 2.204 5.492 1.00 54.31 H new ATOM 816 N GLU A 67 -11.011 3.548 -8.408 1.00 2.32 N ATOM 817 CA GLU A 67 -9.626 3.834 -8.266 1.00 44.13 C ATOM 818 C GLU A 67 -9.502 5.134 -7.496 1.00 32.12 C ATOM 819 O GLU A 67 -10.104 6.139 -7.877 1.00 41.25 O ATOM 820 CB GLU A 67 -8.992 3.982 -9.649 1.00 40.15 C ATOM 821 CG GLU A 67 -9.719 4.973 -10.551 1.00 3.23 C ATOM 822 CD GLU A 67 -9.094 5.091 -11.910 1.00 5.12 C ATOM 823 OE1 GLU A 67 -9.479 4.315 -12.812 1.00 45.40 O ATOM 824 OE2 GLU A 67 -8.231 5.963 -12.097 1.00 1.31 O ATOM 0 HA GLU A 67 -9.116 3.030 -7.736 1.00 44.13 H new ATOM 0 HB2 GLU A 67 -7.956 4.302 -9.532 1.00 40.15 H new ATOM 0 HB3 GLU A 67 -8.972 3.007 -10.136 1.00 40.15 H new ATOM 0 HG2 GLU A 67 -10.758 4.663 -10.660 1.00 3.23 H new ATOM 0 HG3 GLU A 67 -9.727 5.953 -10.074 1.00 3.23 H new ATOM 831 N CYS A 68 -8.802 5.111 -6.393 1.00 72.24 N ATOM 832 CA CYS A 68 -8.477 6.340 -5.713 1.00 45.14 C ATOM 833 C CYS A 68 -7.444 7.130 -6.551 1.00 61.34 C ATOM 834 O CYS A 68 -7.820 7.910 -7.434 1.00 0.40 O ATOM 835 CB CYS A 68 -7.978 6.051 -4.280 1.00 50.14 C ATOM 836 SG CYS A 68 -7.597 7.519 -3.269 1.00 70.34 S ATOM 0 H CYS A 68 -8.448 4.264 -5.948 1.00 72.24 H new ATOM 0 HA CYS A 68 -9.370 6.957 -5.613 1.00 45.14 H new ATOM 0 HB2 CYS A 68 -8.735 5.462 -3.763 1.00 50.14 H new ATOM 0 HB3 CYS A 68 -7.082 5.433 -4.344 1.00 50.14 H new ATOM 0 HG CYS A 68 -6.866 7.168 -2.253 1.00 70.34 H new ATOM 841 N THR A 69 -6.163 6.915 -6.283 1.00 63.32 N ATOM 842 CA THR A 69 -5.080 7.455 -7.095 1.00 43.21 C ATOM 843 C THR A 69 -3.926 6.456 -7.114 1.00 44.44 C ATOM 844 O THR A 69 -3.753 5.697 -6.160 1.00 3.10 O ATOM 845 CB THR A 69 -4.565 8.812 -6.561 1.00 14.44 C ATOM 846 OG1 THR A 69 -4.221 8.696 -5.174 1.00 20.43 O ATOM 847 CG2 THR A 69 -5.574 9.927 -6.750 1.00 73.35 C ATOM 0 H THR A 69 -5.844 6.357 -5.491 1.00 63.32 H new ATOM 0 HA THR A 69 -5.470 7.621 -8.099 1.00 43.21 H new ATOM 0 HB THR A 69 -3.680 9.072 -7.141 1.00 14.44 H new ATOM 0 HG1 THR A 69 -3.894 9.559 -4.845 1.00 20.43 H new ATOM 0 HG21 THR A 69 -5.165 10.858 -6.359 1.00 73.35 H new ATOM 0 HG22 THR A 69 -5.792 10.044 -7.811 1.00 73.35 H new ATOM 0 HG23 THR A 69 -6.492 9.682 -6.216 1.00 73.35 H new ATOM 855 N VAL A 70 -3.127 6.460 -8.161 1.00 44.43 N ATOM 856 CA VAL A 70 -2.037 5.502 -8.277 1.00 22.34 C ATOM 857 C VAL A 70 -0.805 6.140 -8.935 1.00 41.12 C ATOM 858 O VAL A 70 -0.930 6.991 -9.823 1.00 10.03 O ATOM 859 CB VAL A 70 -2.476 4.239 -9.052 1.00 14.03 C ATOM 860 CG1 VAL A 70 -2.820 4.564 -10.491 1.00 62.10 C ATOM 861 CG2 VAL A 70 -1.431 3.156 -8.970 1.00 2.11 C ATOM 0 H VAL A 70 -3.208 7.111 -8.942 1.00 44.43 H new ATOM 0 HA VAL A 70 -1.763 5.197 -7.267 1.00 22.34 H new ATOM 0 HB VAL A 70 -3.381 3.861 -8.577 1.00 14.03 H new ATOM 0 HG11 VAL A 70 -3.125 3.653 -11.007 1.00 62.10 H new ATOM 0 HG12 VAL A 70 -3.637 5.286 -10.516 1.00 62.10 H new ATOM 0 HG13 VAL A 70 -1.947 4.987 -10.987 1.00 62.10 H new ATOM 0 HG21 VAL A 70 -1.769 2.281 -9.525 1.00 2.11 H new ATOM 0 HG22 VAL A 70 -0.497 3.519 -9.399 1.00 2.11 H new ATOM 0 HG23 VAL A 70 -1.270 2.884 -7.927 1.00 2.11 H new ATOM 871 N ALA A 71 0.368 5.753 -8.484 1.00 42.23 N ATOM 872 CA ALA A 71 1.605 6.268 -9.031 1.00 74.24 C ATOM 873 C ALA A 71 2.614 5.158 -9.209 1.00 43.12 C ATOM 874 O ALA A 71 2.750 4.279 -8.351 1.00 4.24 O ATOM 875 CB ALA A 71 2.165 7.360 -8.141 1.00 43.24 C ATOM 0 H ALA A 71 0.492 5.076 -7.731 1.00 42.23 H new ATOM 0 HA ALA A 71 1.394 6.696 -10.011 1.00 74.24 H new ATOM 0 HB1 ALA A 71 3.095 7.736 -8.567 1.00 43.24 H new ATOM 0 HB2 ALA A 71 1.444 8.175 -8.067 1.00 43.24 H new ATOM 0 HB3 ALA A 71 2.359 6.956 -7.147 1.00 43.24 H new ATOM 881 N TRP A 72 3.319 5.195 -10.315 1.00 34.34 N ATOM 882 CA TRP A 72 4.316 4.215 -10.596 1.00 11.12 C ATOM 883 C TRP A 72 5.668 4.795 -10.252 1.00 73.13 C ATOM 884 O TRP A 72 5.922 5.983 -10.466 1.00 30.52 O ATOM 885 CB TRP A 72 4.309 3.854 -12.078 1.00 12.32 C ATOM 886 CG TRP A 72 2.945 3.632 -12.681 1.00 21.25 C ATOM 887 CD1 TRP A 72 2.441 4.244 -13.791 1.00 21.54 C ATOM 888 CD2 TRP A 72 1.908 2.766 -12.208 1.00 43.33 C ATOM 889 NE1 TRP A 72 1.169 3.807 -14.038 1.00 15.34 N ATOM 890 CE2 TRP A 72 0.816 2.900 -13.083 1.00 32.31 C ATOM 891 CE3 TRP A 72 1.797 1.893 -11.137 1.00 14.23 C ATOM 892 CZ2 TRP A 72 -0.367 2.188 -12.916 1.00 32.30 C ATOM 893 CZ3 TRP A 72 0.619 1.187 -10.971 1.00 53.02 C ATOM 894 CH2 TRP A 72 -0.448 1.339 -11.856 1.00 64.54 C ATOM 0 H TRP A 72 3.211 5.907 -11.037 1.00 34.34 H new ATOM 0 HA TRP A 72 4.111 3.320 -10.009 1.00 11.12 H new ATOM 0 HB2 TRP A 72 4.807 4.650 -12.631 1.00 12.32 H new ATOM 0 HB3 TRP A 72 4.901 2.950 -12.218 1.00 12.32 H new ATOM 0 HD1 TRP A 72 2.971 4.970 -14.389 1.00 21.54 H new ATOM 0 HE1 TRP A 72 0.579 4.111 -14.812 1.00 15.34 H new ATOM 0 HE3 TRP A 72 2.616 1.766 -10.444 1.00 14.23 H new ATOM 0 HZ2 TRP A 72 -1.192 2.305 -13.603 1.00 32.30 H new ATOM 0 HZ3 TRP A 72 0.524 0.504 -10.139 1.00 53.02 H new ATOM 0 HH2 TRP A 72 -1.354 0.773 -11.697 1.00 64.54 H new ATOM 905 N GLY A 73 6.514 3.982 -9.722 1.00 31.13 N ATOM 906 CA GLY A 73 7.837 4.386 -9.383 1.00 21.35 C ATOM 907 C GLY A 73 8.826 3.943 -10.421 1.00 45.02 C ATOM 908 O GLY A 73 8.765 2.801 -10.881 1.00 74.01 O ATOM 0 H GLY A 73 6.306 3.006 -9.509 1.00 31.13 H new ATOM 0 HA2 GLY A 73 7.874 5.471 -9.282 1.00 21.35 H new ATOM 0 HA3 GLY A 73 8.111 3.967 -8.415 1.00 21.35 H new ATOM 912 N VAL A 74 9.769 4.823 -10.765 1.00 25.05 N ATOM 913 CA VAL A 74 10.828 4.504 -11.747 1.00 63.34 C ATOM 914 C VAL A 74 11.673 3.351 -11.201 1.00 52.21 C ATOM 915 O VAL A 74 12.312 2.599 -11.938 1.00 21.00 O ATOM 916 CB VAL A 74 11.749 5.738 -12.007 1.00 31.43 C ATOM 917 CG1 VAL A 74 12.860 5.412 -12.998 1.00 24.03 C ATOM 918 CG2 VAL A 74 10.943 6.923 -12.499 1.00 41.11 C ATOM 0 H VAL A 74 9.828 5.766 -10.381 1.00 25.05 H new ATOM 0 HA VAL A 74 10.358 4.225 -12.690 1.00 63.34 H new ATOM 0 HB VAL A 74 12.211 5.999 -11.055 1.00 31.43 H new ATOM 0 HG11 VAL A 74 13.480 6.295 -13.153 1.00 24.03 H new ATOM 0 HG12 VAL A 74 13.474 4.603 -12.603 1.00 24.03 H new ATOM 0 HG13 VAL A 74 12.422 5.105 -13.948 1.00 24.03 H new ATOM 0 HG21 VAL A 74 11.608 7.769 -12.672 1.00 41.11 H new ATOM 0 HG22 VAL A 74 10.440 6.660 -13.430 1.00 41.11 H new ATOM 0 HG23 VAL A 74 10.200 7.194 -11.749 1.00 41.11 H new ATOM 928 N CYS A 75 11.616 3.215 -9.896 1.00 63.22 N ATOM 929 CA CYS A 75 12.326 2.212 -9.149 1.00 21.34 C ATOM 930 C CYS A 75 11.603 0.837 -9.245 1.00 65.15 C ATOM 931 O CYS A 75 11.814 -0.048 -8.412 1.00 14.31 O ATOM 932 CB CYS A 75 12.400 2.695 -7.695 1.00 64.03 C ATOM 933 SG CYS A 75 13.442 1.706 -6.597 1.00 72.11 S ATOM 0 H CYS A 75 11.051 3.826 -9.306 1.00 63.22 H new ATOM 0 HA CYS A 75 13.328 2.070 -9.553 1.00 21.34 H new ATOM 0 HB2 CYS A 75 12.768 3.721 -7.690 1.00 64.03 H new ATOM 0 HB3 CYS A 75 11.390 2.717 -7.286 1.00 64.03 H new ATOM 0 HG CYS A 75 12.708 0.834 -5.972 1.00 72.11 H new ATOM 938 N ASN A 76 10.751 0.688 -10.278 1.00 41.24 N ATOM 939 CA ASN A 76 10.017 -0.552 -10.577 1.00 74.42 C ATOM 940 C ASN A 76 9.076 -0.893 -9.430 1.00 4.04 C ATOM 941 O ASN A 76 8.851 -2.051 -9.074 1.00 13.20 O ATOM 942 CB ASN A 76 10.985 -1.707 -10.883 1.00 21.14 C ATOM 943 CG ASN A 76 10.293 -2.955 -11.422 1.00 32.23 C ATOM 944 OD1 ASN A 76 9.228 -2.874 -12.050 1.00 74.23 O ATOM 945 ND2 ASN A 76 10.897 -4.113 -11.206 1.00 2.35 N ATOM 0 H ASN A 76 10.552 1.440 -10.938 1.00 41.24 H new ATOM 0 HA ASN A 76 9.415 -0.396 -11.472 1.00 74.42 H new ATOM 0 HB2 ASN A 76 11.724 -1.368 -11.610 1.00 21.14 H new ATOM 0 HB3 ASN A 76 11.528 -1.966 -9.974 1.00 21.14 H new ATOM 0 HD21 ASN A 76 10.486 -4.976 -11.561 1.00 2.35 H new ATOM 0 HD22 ASN A 76 11.773 -4.142 -10.685 1.00 2.35 H new ATOM 952 N HIS A 77 8.504 0.141 -8.883 1.00 64.40 N ATOM 953 CA HIS A 77 7.561 0.006 -7.809 1.00 52.22 C ATOM 954 C HIS A 77 6.253 0.640 -8.169 1.00 72.20 C ATOM 955 O HIS A 77 6.199 1.480 -9.050 1.00 51.23 O ATOM 956 CB HIS A 77 8.095 0.565 -6.495 1.00 64.10 C ATOM 957 CG HIS A 77 8.859 -0.423 -5.674 1.00 33.23 C ATOM 958 ND1 HIS A 77 10.054 -0.132 -5.023 1.00 31.30 N ATOM 959 CD2 HIS A 77 8.548 -1.699 -5.338 1.00 15.01 C ATOM 960 CE1 HIS A 77 10.410 -1.211 -4.323 1.00 51.34 C ATOM 961 NE2 HIS A 77 9.524 -2.152 -4.504 1.00 51.11 N ATOM 0 H HIS A 77 8.679 1.104 -9.170 1.00 64.40 H new ATOM 0 HA HIS A 77 7.400 -1.061 -7.656 1.00 52.22 H new ATOM 0 HB2 HIS A 77 8.740 1.417 -6.711 1.00 64.10 H new ATOM 0 HB3 HIS A 77 7.258 0.940 -5.906 1.00 64.10 H new ATOM 0 HD1 HIS A 77 10.566 0.749 -5.072 1.00 31.30 H new ATOM 0 HD2 HIS A 77 7.684 -2.255 -5.671 1.00 15.01 H new ATOM 0 HE1 HIS A 77 11.292 -1.293 -3.705 1.00 51.34 H new ATOM 969 N ALA A 78 5.210 0.222 -7.518 1.00 64.45 N ATOM 970 CA ALA A 78 3.903 0.773 -7.754 1.00 43.22 C ATOM 971 C ALA A 78 3.182 0.926 -6.435 1.00 33.12 C ATOM 972 O ALA A 78 3.157 -0.003 -5.629 1.00 75.23 O ATOM 973 CB ALA A 78 3.125 -0.131 -8.691 1.00 73.55 C ATOM 0 H ALA A 78 5.237 -0.510 -6.808 1.00 64.45 H new ATOM 0 HA ALA A 78 3.994 1.753 -8.222 1.00 43.22 H new ATOM 0 HB1 ALA A 78 2.136 0.292 -8.866 1.00 73.55 H new ATOM 0 HB2 ALA A 78 3.656 -0.216 -9.639 1.00 73.55 H new ATOM 0 HB3 ALA A 78 3.023 -1.119 -8.242 1.00 73.55 H new ATOM 979 N PHE A 79 2.645 2.099 -6.207 1.00 71.43 N ATOM 980 CA PHE A 79 1.927 2.411 -4.982 1.00 11.44 C ATOM 981 C PHE A 79 0.771 3.340 -5.295 1.00 24.45 C ATOM 982 O PHE A 79 0.633 3.815 -6.426 1.00 52.40 O ATOM 983 CB PHE A 79 2.854 3.093 -3.957 1.00 72.32 C ATOM 984 CG PHE A 79 4.019 2.251 -3.490 1.00 61.01 C ATOM 985 CD1 PHE A 79 3.865 1.288 -2.500 1.00 61.25 C ATOM 986 CD2 PHE A 79 5.266 2.421 -4.054 1.00 74.31 C ATOM 987 CE1 PHE A 79 4.949 0.521 -2.088 1.00 75.24 C ATOM 988 CE2 PHE A 79 6.342 1.662 -3.649 1.00 60.30 C ATOM 989 CZ PHE A 79 6.184 0.714 -2.668 1.00 60.54 C ATOM 0 H PHE A 79 2.691 2.875 -6.868 1.00 71.43 H new ATOM 0 HA PHE A 79 1.558 1.478 -4.556 1.00 11.44 H new ATOM 0 HB2 PHE A 79 3.242 4.012 -4.396 1.00 72.32 H new ATOM 0 HB3 PHE A 79 2.261 3.380 -3.088 1.00 72.32 H new ATOM 0 HD1 PHE A 79 2.896 1.134 -2.047 1.00 61.25 H new ATOM 0 HD2 PHE A 79 5.401 3.163 -4.827 1.00 74.31 H new ATOM 0 HE1 PHE A 79 4.824 -0.224 -1.316 1.00 75.24 H new ATOM 0 HE2 PHE A 79 7.310 1.813 -4.103 1.00 60.30 H new ATOM 0 HZ PHE A 79 7.028 0.119 -2.351 1.00 60.54 H new ATOM 999 N HIS A 80 -0.069 3.607 -4.320 1.00 61.22 N ATOM 1000 CA HIS A 80 -1.087 4.605 -4.500 1.00 72.43 C ATOM 1001 C HIS A 80 -0.427 5.955 -4.497 1.00 55.41 C ATOM 1002 O HIS A 80 0.470 6.190 -3.699 1.00 71.34 O ATOM 1003 CB HIS A 80 -2.110 4.586 -3.370 1.00 32.45 C ATOM 1004 CG HIS A 80 -3.233 3.602 -3.498 1.00 75.22 C ATOM 1005 ND1 HIS A 80 -3.737 2.912 -2.419 1.00 32.32 N ATOM 1006 CD2 HIS A 80 -4.022 3.272 -4.543 1.00 65.44 C ATOM 1007 CE1 HIS A 80 -4.798 2.211 -2.806 1.00 2.11 C ATOM 1008 NE2 HIS A 80 -4.988 2.416 -4.084 1.00 64.41 N ATOM 0 H HIS A 80 -0.065 3.151 -3.407 1.00 61.22 H new ATOM 0 HA HIS A 80 -1.602 4.398 -5.438 1.00 72.43 H new ATOM 0 HB2 HIS A 80 -1.584 4.383 -2.437 1.00 32.45 H new ATOM 0 HB3 HIS A 80 -2.540 5.584 -3.283 1.00 32.45 H new ATOM 0 HD1 HIS A 80 -3.357 2.935 -1.473 1.00 32.32 H new ATOM 0 HD2 HIS A 80 -3.911 3.621 -5.559 1.00 65.44 H new ATOM 0 HE1 HIS A 80 -5.402 1.579 -2.172 1.00 2.11 H new ATOM 1016 N PHE A 81 -0.869 6.831 -5.364 1.00 1.11 N ATOM 1017 CA PHE A 81 -0.382 8.201 -5.388 1.00 72.31 C ATOM 1018 C PHE A 81 -0.657 8.860 -4.053 1.00 53.41 C ATOM 1019 O PHE A 81 0.192 9.551 -3.506 1.00 11.12 O ATOM 1020 CB PHE A 81 -1.027 8.974 -6.533 1.00 4.44 C ATOM 1021 CG PHE A 81 -0.708 10.446 -6.575 1.00 30.12 C ATOM 1022 CD1 PHE A 81 0.536 10.895 -6.982 1.00 41.20 C ATOM 1023 CD2 PHE A 81 -1.668 11.383 -6.213 1.00 1.45 C ATOM 1024 CE1 PHE A 81 0.822 12.250 -7.027 1.00 75.40 C ATOM 1025 CE2 PHE A 81 -1.390 12.736 -6.255 1.00 25.35 C ATOM 1026 CZ PHE A 81 -0.147 13.172 -6.663 1.00 14.02 C ATOM 0 H PHE A 81 -1.573 6.623 -6.072 1.00 1.11 H new ATOM 0 HA PHE A 81 0.695 8.201 -5.557 1.00 72.31 H new ATOM 0 HB2 PHE A 81 -0.714 8.524 -7.475 1.00 4.44 H new ATOM 0 HB3 PHE A 81 -2.108 8.855 -6.466 1.00 4.44 H new ATOM 0 HD1 PHE A 81 1.293 10.180 -7.268 1.00 41.20 H new ATOM 0 HD2 PHE A 81 -2.645 11.049 -5.895 1.00 1.45 H new ATOM 0 HE1 PHE A 81 1.798 12.587 -7.345 1.00 75.40 H new ATOM 0 HE2 PHE A 81 -2.146 13.452 -5.968 1.00 25.35 H new ATOM 0 HZ PHE A 81 0.071 14.229 -6.699 1.00 14.02 H new ATOM 1036 N HIS A 82 -1.847 8.612 -3.531 1.00 31.32 N ATOM 1037 CA HIS A 82 -2.274 9.139 -2.244 1.00 22.30 C ATOM 1038 C HIS A 82 -1.302 8.680 -1.159 1.00 51.24 C ATOM 1039 O HIS A 82 -0.794 9.488 -0.384 1.00 61.45 O ATOM 1040 CB HIS A 82 -3.674 8.556 -1.941 1.00 60.34 C ATOM 1041 CG HIS A 82 -4.342 8.989 -0.659 1.00 12.31 C ATOM 1042 ND1 HIS A 82 -5.707 8.904 -0.483 1.00 21.31 N ATOM 1043 CD2 HIS A 82 -3.851 9.488 0.507 1.00 30.00 C ATOM 1044 CE1 HIS A 82 -6.021 9.336 0.735 1.00 2.43 C ATOM 1045 NE2 HIS A 82 -4.918 9.691 1.349 1.00 22.11 N ATOM 0 H HIS A 82 -2.550 8.034 -3.992 1.00 31.32 H new ATOM 0 HA HIS A 82 -2.300 10.228 -2.267 1.00 22.30 H new ATOM 0 HB2 HIS A 82 -4.334 8.815 -2.769 1.00 60.34 H new ATOM 0 HB3 HIS A 82 -3.591 7.469 -1.928 1.00 60.34 H new ATOM 0 HD2 HIS A 82 -2.813 9.688 0.730 1.00 30.00 H new ATOM 0 HE1 HIS A 82 -7.017 9.386 1.149 1.00 2.43 H new ATOM 0 HE2 HIS A 82 -4.861 10.059 2.299 1.00 22.11 H new ATOM 1053 N CYS A 83 -1.023 7.394 -1.144 1.00 54.45 N ATOM 1054 CA CYS A 83 -0.224 6.825 -0.103 1.00 22.11 C ATOM 1055 C CYS A 83 1.236 7.199 -0.263 1.00 0.32 C ATOM 1056 O CYS A 83 1.872 7.637 0.692 1.00 42.00 O ATOM 1057 CB CYS A 83 -0.401 5.321 -0.094 1.00 62.41 C ATOM 1058 SG CYS A 83 -2.137 4.795 0.075 1.00 71.22 S ATOM 0 H CYS A 83 -1.343 6.729 -1.848 1.00 54.45 H new ATOM 0 HA CYS A 83 -0.557 7.228 0.854 1.00 22.11 H new ATOM 0 HB2 CYS A 83 0.007 4.910 -1.017 1.00 62.41 H new ATOM 0 HB3 CYS A 83 0.180 4.900 0.727 1.00 62.41 H new ATOM 0 HG CYS A 83 -2.179 3.544 0.425 1.00 71.22 H new ATOM 1063 N ILE A 84 1.758 7.062 -1.482 1.00 0.21 N ATOM 1064 CA ILE A 84 3.163 7.337 -1.716 1.00 73.30 C ATOM 1065 C ILE A 84 3.480 8.819 -1.491 1.00 41.04 C ATOM 1066 O ILE A 84 4.512 9.148 -0.953 1.00 22.45 O ATOM 1067 CB ILE A 84 3.665 6.866 -3.118 1.00 2.43 C ATOM 1068 CG1 ILE A 84 5.194 6.885 -3.177 1.00 1.11 C ATOM 1069 CG2 ILE A 84 3.104 7.731 -4.234 1.00 3.00 C ATOM 1070 CD1 ILE A 84 5.865 5.889 -2.252 1.00 23.22 C ATOM 0 H ILE A 84 1.234 6.767 -2.306 1.00 0.21 H new ATOM 0 HA ILE A 84 3.711 6.745 -0.983 1.00 73.30 H new ATOM 0 HB ILE A 84 3.309 5.846 -3.262 1.00 2.43 H new ATOM 0 HG12 ILE A 84 5.509 6.682 -4.201 1.00 1.11 H new ATOM 0 HG13 ILE A 84 5.543 7.887 -2.928 1.00 1.11 H new ATOM 0 HG21 ILE A 84 3.476 7.373 -5.194 1.00 3.00 H new ATOM 0 HG22 ILE A 84 2.015 7.678 -4.223 1.00 3.00 H new ATOM 0 HG23 ILE A 84 3.418 8.764 -4.086 1.00 3.00 H new ATOM 0 HD11 ILE A 84 6.947 5.968 -2.356 1.00 23.22 H new ATOM 0 HD12 ILE A 84 5.583 6.103 -1.221 1.00 23.22 H new ATOM 0 HD13 ILE A 84 5.548 4.879 -2.513 1.00 23.22 H new ATOM 1082 N SER A 85 2.569 9.705 -1.882 1.00 54.31 N ATOM 1083 CA SER A 85 2.791 11.133 -1.694 1.00 21.43 C ATOM 1084 C SER A 85 2.911 11.481 -0.217 1.00 64.33 C ATOM 1085 O SER A 85 3.794 12.237 0.171 1.00 75.03 O ATOM 1086 CB SER A 85 1.699 11.971 -2.361 1.00 54.22 C ATOM 1087 OG SER A 85 1.678 11.750 -3.761 1.00 61.43 O ATOM 0 H SER A 85 1.682 9.464 -2.325 1.00 54.31 H new ATOM 0 HA SER A 85 3.736 11.377 -2.180 1.00 21.43 H new ATOM 0 HB2 SER A 85 0.729 11.718 -1.934 1.00 54.22 H new ATOM 0 HB3 SER A 85 1.871 13.028 -2.158 1.00 54.22 H new ATOM 0 HG SER A 85 1.107 10.979 -3.962 1.00 61.43 H new ATOM 1093 N ARG A 86 2.034 10.907 0.602 1.00 31.45 N ATOM 1094 CA ARG A 86 2.086 11.128 2.043 1.00 75.14 C ATOM 1095 C ARG A 86 3.336 10.505 2.626 1.00 10.43 C ATOM 1096 O ARG A 86 3.979 11.061 3.537 1.00 20.11 O ATOM 1097 CB ARG A 86 0.835 10.577 2.701 1.00 43.33 C ATOM 1098 CG ARG A 86 -0.417 11.304 2.270 1.00 40.04 C ATOM 1099 CD ARG A 86 -0.412 12.745 2.759 1.00 53.14 C ATOM 1100 NE ARG A 86 -1.540 13.511 2.242 1.00 1.04 N ATOM 1101 CZ ARG A 86 -1.780 14.788 2.533 1.00 54.40 C ATOM 1102 NH1 ARG A 86 -0.937 15.468 3.304 1.00 42.43 N ATOM 1103 NH2 ARG A 86 -2.847 15.398 2.023 1.00 64.41 N ATOM 0 H ARG A 86 1.283 10.289 0.294 1.00 31.45 H new ATOM 0 HA ARG A 86 2.126 12.200 2.238 1.00 75.14 H new ATOM 0 HB2 ARG A 86 0.738 9.519 2.459 1.00 43.33 H new ATOM 0 HB3 ARG A 86 0.937 10.648 3.784 1.00 43.33 H new ATOM 0 HG2 ARG A 86 -0.495 11.286 1.183 1.00 40.04 H new ATOM 0 HG3 ARG A 86 -1.294 10.787 2.661 1.00 40.04 H new ATOM 0 HD2 ARG A 86 -0.438 12.756 3.849 1.00 53.14 H new ATOM 0 HD3 ARG A 86 0.519 13.225 2.457 1.00 53.14 H new ATOM 0 HE ARG A 86 -2.189 13.036 1.615 1.00 1.04 H new ATOM 0 HH11 ARG A 86 -0.103 15.012 3.675 1.00 42.43 H new ATOM 0 HH12 ARG A 86 -1.124 16.446 3.525 1.00 42.43 H new ATOM 0 HH21 ARG A 86 -3.481 14.887 1.409 1.00 64.41 H new ATOM 0 HH22 ARG A 86 -3.030 16.376 2.246 1.00 64.41 H new ATOM 1117 N TRP A 87 3.682 9.364 2.080 1.00 2.02 N ATOM 1118 CA TRP A 87 4.892 8.669 2.435 1.00 45.01 C ATOM 1119 C TRP A 87 6.087 9.559 2.166 1.00 20.34 C ATOM 1120 O TRP A 87 6.946 9.726 2.997 1.00 43.54 O ATOM 1121 CB TRP A 87 4.998 7.404 1.589 1.00 12.12 C ATOM 1122 CG TRP A 87 6.260 6.678 1.786 1.00 13.05 C ATOM 1123 CD1 TRP A 87 7.321 6.621 0.924 1.00 45.30 C ATOM 1124 CD2 TRP A 87 6.606 5.901 2.925 1.00 31.41 C ATOM 1125 NE1 TRP A 87 8.303 5.851 1.478 1.00 14.22 N ATOM 1126 CE2 TRP A 87 7.888 5.397 2.707 1.00 52.22 C ATOM 1127 CE3 TRP A 87 5.947 5.587 4.113 1.00 14.34 C ATOM 1128 CZ2 TRP A 87 8.537 4.591 3.635 1.00 11.02 C ATOM 1129 CZ3 TRP A 87 6.584 4.787 5.034 1.00 62.33 C ATOM 1130 CH2 TRP A 87 7.868 4.297 4.791 1.00 40.13 C ATOM 0 H TRP A 87 3.125 8.889 1.370 1.00 2.02 H new ATOM 0 HA TRP A 87 4.872 8.408 3.493 1.00 45.01 H new ATOM 0 HB2 TRP A 87 4.165 6.743 1.830 1.00 12.12 H new ATOM 0 HB3 TRP A 87 4.900 7.670 0.536 1.00 12.12 H new ATOM 0 HD1 TRP A 87 7.373 7.107 -0.039 1.00 45.30 H new ATOM 0 HE1 TRP A 87 9.204 5.645 1.047 1.00 14.22 H new ATOM 0 HE3 TRP A 87 4.954 5.965 4.307 1.00 14.34 H new ATOM 0 HZ2 TRP A 87 9.531 4.212 3.450 1.00 11.02 H new ATOM 0 HZ3 TRP A 87 6.084 4.535 5.957 1.00 62.33 H new ATOM 0 HH2 TRP A 87 8.344 3.672 5.532 1.00 40.13 H new ATOM 1141 N LEU A 88 6.090 10.146 1.000 1.00 2.31 N ATOM 1142 CA LEU A 88 7.146 11.016 0.544 1.00 34.20 C ATOM 1143 C LEU A 88 7.186 12.336 1.294 1.00 2.55 C ATOM 1144 O LEU A 88 8.208 13.016 1.310 1.00 1.05 O ATOM 1145 CB LEU A 88 7.036 11.203 -0.942 1.00 35.35 C ATOM 1146 CG LEU A 88 7.253 9.922 -1.729 1.00 2.35 C ATOM 1147 CD1 LEU A 88 6.890 10.130 -3.157 1.00 31.41 C ATOM 1148 CD2 LEU A 88 8.693 9.429 -1.598 1.00 34.10 C ATOM 0 H LEU A 88 5.338 10.031 0.320 1.00 2.31 H new ATOM 0 HA LEU A 88 8.100 10.538 0.764 1.00 34.20 H new ATOM 0 HB2 LEU A 88 6.050 11.603 -1.178 1.00 35.35 H new ATOM 0 HB3 LEU A 88 7.767 11.946 -1.262 1.00 35.35 H new ATOM 0 HG LEU A 88 6.604 9.151 -1.314 1.00 2.35 H new ATOM 0 HD11 LEU A 88 7.050 9.205 -3.711 1.00 31.41 H new ATOM 0 HD12 LEU A 88 5.841 10.419 -3.227 1.00 31.41 H new ATOM 0 HD13 LEU A 88 7.513 10.918 -3.580 1.00 31.41 H new ATOM 0 HD21 LEU A 88 8.817 8.511 -2.172 1.00 34.10 H new ATOM 0 HD22 LEU A 88 9.374 10.190 -1.979 1.00 34.10 H new ATOM 0 HD23 LEU A 88 8.917 9.234 -0.549 1.00 34.10 H new ATOM 1160 N LYS A 89 6.077 12.708 1.897 1.00 62.52 N ATOM 1161 CA LYS A 89 6.049 13.880 2.751 1.00 1.34 C ATOM 1162 C LYS A 89 6.968 13.646 3.938 1.00 64.34 C ATOM 1163 O LYS A 89 7.680 14.546 4.381 1.00 31.10 O ATOM 1164 CB LYS A 89 4.640 14.148 3.275 1.00 75.03 C ATOM 1165 CG LYS A 89 3.614 14.485 2.217 1.00 11.42 C ATOM 1166 CD LYS A 89 3.946 15.760 1.480 1.00 4.42 C ATOM 1167 CE LYS A 89 2.877 16.087 0.450 1.00 65.13 C ATOM 1168 NZ LYS A 89 3.186 17.333 -0.287 1.00 63.41 N ATOM 0 H LYS A 89 5.186 12.219 1.813 1.00 62.52 H new ATOM 0 HA LYS A 89 6.375 14.740 2.166 1.00 1.34 H new ATOM 0 HB2 LYS A 89 4.299 13.269 3.822 1.00 75.03 H new ATOM 0 HB3 LYS A 89 4.685 14.970 3.989 1.00 75.03 H new ATOM 0 HG2 LYS A 89 3.548 13.663 1.504 1.00 11.42 H new ATOM 0 HG3 LYS A 89 2.634 14.583 2.683 1.00 11.42 H new ATOM 0 HD2 LYS A 89 4.036 16.582 2.190 1.00 4.42 H new ATOM 0 HD3 LYS A 89 4.913 15.658 0.987 1.00 4.42 H new ATOM 0 HE2 LYS A 89 2.787 15.261 -0.255 1.00 65.13 H new ATOM 0 HE3 LYS A 89 1.912 16.189 0.947 1.00 65.13 H new ATOM 0 HZ1 LYS A 89 2.434 17.522 -0.980 1.00 63.41 H new ATOM 0 HZ2 LYS A 89 3.247 18.126 0.383 1.00 63.41 H new ATOM 0 HZ3 LYS A 89 4.094 17.227 -0.782 1.00 63.41 H new ATOM 1182 N THR A 90 6.945 12.428 4.447 1.00 22.15 N ATOM 1183 CA THR A 90 7.751 12.093 5.598 1.00 50.13 C ATOM 1184 C THR A 90 9.053 11.333 5.234 1.00 51.40 C ATOM 1185 O THR A 90 10.000 11.331 6.014 1.00 63.14 O ATOM 1186 CB THR A 90 6.917 11.320 6.663 1.00 74.30 C ATOM 1187 OG1 THR A 90 7.718 10.973 7.806 1.00 55.13 O ATOM 1188 CG2 THR A 90 6.270 10.070 6.081 1.00 43.42 C ATOM 0 H THR A 90 6.380 11.661 4.082 1.00 22.15 H new ATOM 0 HA THR A 90 8.069 13.040 6.035 1.00 50.13 H new ATOM 0 HB THR A 90 6.123 11.993 6.985 1.00 74.30 H new ATOM 0 HG1 THR A 90 8.667 11.003 7.562 1.00 55.13 H new ATOM 0 HG21 THR A 90 5.698 9.561 6.857 1.00 43.42 H new ATOM 0 HG22 THR A 90 5.604 10.351 5.265 1.00 43.42 H new ATOM 0 HG23 THR A 90 7.044 9.402 5.704 1.00 43.42 H new ATOM 1196 N ARG A 91 9.103 10.708 4.052 1.00 21.43 N ATOM 1197 CA ARG A 91 10.263 9.889 3.637 1.00 21.21 C ATOM 1198 C ARG A 91 10.728 10.243 2.233 1.00 1.34 C ATOM 1199 O ARG A 91 9.961 10.742 1.427 1.00 45.31 O ATOM 1200 CB ARG A 91 9.907 8.401 3.668 1.00 21.34 C ATOM 1201 CG ARG A 91 9.499 7.889 5.028 1.00 65.04 C ATOM 1202 CD ARG A 91 10.658 7.945 6.006 1.00 61.20 C ATOM 1203 NE ARG A 91 10.223 7.618 7.357 1.00 50.23 N ATOM 1204 CZ ARG A 91 10.398 8.405 8.418 1.00 41.12 C ATOM 1205 NH1 ARG A 91 11.088 9.541 8.307 1.00 13.11 N ATOM 1206 NH2 ARG A 91 9.889 8.057 9.591 1.00 52.04 N ATOM 0 H ARG A 91 8.355 10.750 3.360 1.00 21.43 H new ATOM 0 HA ARG A 91 11.068 10.099 4.341 1.00 21.21 H new ATOM 0 HB2 ARG A 91 9.094 8.219 2.965 1.00 21.34 H new ATOM 0 HB3 ARG A 91 10.765 7.827 3.319 1.00 21.34 H new ATOM 0 HG2 ARG A 91 8.669 8.484 5.409 1.00 65.04 H new ATOM 0 HG3 ARG A 91 9.142 6.863 4.941 1.00 65.04 H new ATOM 0 HD2 ARG A 91 11.436 7.248 5.693 1.00 61.20 H new ATOM 0 HD3 ARG A 91 11.099 8.942 5.994 1.00 61.20 H new ATOM 0 HE ARG A 91 9.752 6.725 7.501 1.00 50.23 H new ATOM 0 HH11 ARG A 91 11.485 9.811 7.407 1.00 13.11 H new ATOM 0 HH12 ARG A 91 11.219 10.140 9.122 1.00 13.11 H new ATOM 0 HH21 ARG A 91 9.364 7.187 9.681 1.00 52.04 H new ATOM 0 HH22 ARG A 91 10.023 8.659 10.404 1.00 52.04 H new ATOM 1220 N GLN A 92 11.993 9.992 1.954 1.00 44.42 N ATOM 1221 CA GLN A 92 12.554 10.230 0.628 1.00 55.54 C ATOM 1222 C GLN A 92 12.727 8.942 -0.162 1.00 43.51 C ATOM 1223 O GLN A 92 13.023 8.963 -1.357 1.00 32.21 O ATOM 1224 CB GLN A 92 13.907 10.889 0.752 1.00 43.42 C ATOM 1225 CG GLN A 92 13.878 12.292 1.305 1.00 61.33 C ATOM 1226 CD GLN A 92 15.266 12.852 1.449 1.00 13.41 C ATOM 1227 OE1 GLN A 92 15.936 12.627 2.454 1.00 44.53 O ATOM 1228 NE2 GLN A 92 15.709 13.578 0.455 1.00 73.15 N ATOM 0 H GLN A 92 12.660 9.620 2.630 1.00 44.42 H new ATOM 0 HA GLN A 92 11.852 10.874 0.099 1.00 55.54 H new ATOM 0 HB2 GLN A 92 14.538 10.274 1.393 1.00 43.42 H new ATOM 0 HB3 GLN A 92 14.377 10.911 -0.231 1.00 43.42 H new ATOM 0 HG2 GLN A 92 13.292 12.933 0.646 1.00 61.33 H new ATOM 0 HG3 GLN A 92 13.381 12.292 2.275 1.00 61.33 H new ATOM 0 HE21 GLN A 92 15.119 13.740 -0.361 1.00 73.15 H new ATOM 0 HE22 GLN A 92 16.645 13.982 0.496 1.00 73.15 H new ATOM 1237 N VAL A 93 12.532 7.831 0.494 1.00 53.44 N ATOM 1238 CA VAL A 93 12.896 6.547 -0.070 1.00 23.32 C ATOM 1239 C VAL A 93 11.703 5.621 -0.179 1.00 3.11 C ATOM 1240 O VAL A 93 10.701 5.835 0.478 1.00 62.13 O ATOM 1241 CB VAL A 93 13.990 5.863 0.790 1.00 10.22 C ATOM 1242 CG1 VAL A 93 15.304 6.615 0.690 1.00 35.13 C ATOM 1243 CG2 VAL A 93 13.550 5.796 2.245 1.00 11.44 C ATOM 0 H VAL A 93 12.121 7.783 1.426 1.00 53.44 H new ATOM 0 HA VAL A 93 13.279 6.738 -1.072 1.00 23.32 H new ATOM 0 HB VAL A 93 14.136 4.852 0.410 1.00 10.22 H new ATOM 0 HG11 VAL A 93 16.056 6.116 1.302 1.00 35.13 H new ATOM 0 HG12 VAL A 93 15.635 6.633 -0.348 1.00 35.13 H new ATOM 0 HG13 VAL A 93 15.167 7.636 1.045 1.00 35.13 H new ATOM 0 HG21 VAL A 93 14.327 5.314 2.838 1.00 11.44 H new ATOM 0 HG22 VAL A 93 13.381 6.805 2.621 1.00 11.44 H new ATOM 0 HG23 VAL A 93 12.627 5.221 2.320 1.00 11.44 H new ATOM 1253 N CYS A 94 11.823 4.601 -1.038 1.00 70.41 N ATOM 1254 CA CYS A 94 10.831 3.562 -1.171 1.00 31.45 C ATOM 1255 C CYS A 94 10.546 2.947 0.186 1.00 41.25 C ATOM 1256 O CYS A 94 11.466 2.746 0.978 1.00 50.20 O ATOM 1257 CB CYS A 94 11.347 2.435 -2.078 1.00 54.44 C ATOM 1258 SG CYS A 94 11.608 2.839 -3.832 1.00 71.52 S ATOM 0 H CYS A 94 12.624 4.486 -1.659 1.00 70.41 H new ATOM 0 HA CYS A 94 9.934 4.012 -1.596 1.00 31.45 H new ATOM 0 HB2 CYS A 94 12.292 2.077 -1.669 1.00 54.44 H new ATOM 0 HB3 CYS A 94 10.641 1.606 -2.023 1.00 54.44 H new ATOM 0 HG CYS A 94 12.457 2.001 -4.349 1.00 71.52 H new ATOM 1263 N PRO A 95 9.283 2.630 0.468 1.00 34.00 N ATOM 1264 CA PRO A 95 8.898 1.970 1.719 1.00 50.51 C ATOM 1265 C PRO A 95 9.574 0.627 1.836 1.00 1.03 C ATOM 1266 O PRO A 95 9.911 0.174 2.914 1.00 22.23 O ATOM 1267 CB PRO A 95 7.393 1.760 1.563 1.00 30.25 C ATOM 1268 CG PRO A 95 6.976 2.758 0.543 1.00 70.43 C ATOM 1269 CD PRO A 95 8.125 2.876 -0.401 1.00 44.42 C ATOM 0 HA PRO A 95 9.173 2.550 2.600 1.00 50.51 H new ATOM 0 HB2 PRO A 95 7.166 0.744 1.239 1.00 30.25 H new ATOM 0 HB3 PRO A 95 6.871 1.917 2.507 1.00 30.25 H new ATOM 0 HG2 PRO A 95 6.074 2.433 0.023 1.00 70.43 H new ATOM 0 HG3 PRO A 95 6.749 3.719 1.005 1.00 70.43 H new ATOM 0 HD2 PRO A 95 8.062 2.146 -1.208 1.00 44.42 H new ATOM 0 HD3 PRO A 95 8.169 3.862 -0.865 1.00 44.42 H new ATOM 1277 N LEU A 96 9.771 0.009 0.686 1.00 12.12 N ATOM 1278 CA LEU A 96 10.239 -1.353 0.603 1.00 74.25 C ATOM 1279 C LEU A 96 11.740 -1.367 0.367 1.00 70.10 C ATOM 1280 O LEU A 96 12.500 -1.986 1.105 1.00 55.44 O ATOM 1281 CB LEU A 96 9.542 -2.021 -0.587 1.00 3.23 C ATOM 1282 CG LEU A 96 8.021 -1.875 -0.638 1.00 55.23 C ATOM 1283 CD1 LEU A 96 7.449 -2.560 -1.873 1.00 33.53 C ATOM 1284 CD2 LEU A 96 7.375 -2.386 0.641 1.00 13.45 C ATOM 0 H LEU A 96 9.608 0.446 -0.221 1.00 12.12 H new ATOM 0 HA LEU A 96 10.018 -1.882 1.530 1.00 74.25 H new ATOM 0 HB2 LEU A 96 9.958 -1.608 -1.506 1.00 3.23 H new ATOM 0 HB3 LEU A 96 9.785 -3.083 -0.576 1.00 3.23 H new ATOM 0 HG LEU A 96 7.786 -0.813 -0.715 1.00 55.23 H new ATOM 0 HD11 LEU A 96 6.366 -2.442 -1.886 1.00 33.53 H new ATOM 0 HD12 LEU A 96 7.874 -2.108 -2.769 1.00 33.53 H new ATOM 0 HD13 LEU A 96 7.698 -3.621 -1.849 1.00 33.53 H new ATOM 0 HD21 LEU A 96 6.293 -2.269 0.574 1.00 13.45 H new ATOM 0 HD22 LEU A 96 7.618 -3.440 0.775 1.00 13.45 H new ATOM 0 HD23 LEU A 96 7.750 -1.816 1.491 1.00 13.45 H new ATOM 1296 N ASP A 97 12.140 -0.661 -0.683 1.00 62.04 N ATOM 1297 CA ASP A 97 13.542 -0.636 -1.117 1.00 74.45 C ATOM 1298 C ASP A 97 14.420 0.110 -0.162 1.00 33.25 C ATOM 1299 O ASP A 97 15.583 -0.238 0.021 1.00 42.30 O ATOM 1300 CB ASP A 97 13.689 -0.018 -2.501 1.00 45.14 C ATOM 1301 CG ASP A 97 13.461 -0.955 -3.632 1.00 72.25 C ATOM 1302 OD1 ASP A 97 13.566 -2.172 -3.451 1.00 70.22 O ATOM 1303 OD2 ASP A 97 13.138 -0.462 -4.730 1.00 21.14 O ATOM 0 H ASP A 97 11.515 -0.094 -1.256 1.00 62.04 H new ATOM 0 HA ASP A 97 13.861 -1.678 -1.146 1.00 74.45 H new ATOM 0 HB2 ASP A 97 12.988 0.812 -2.589 1.00 45.14 H new ATOM 0 HB3 ASP A 97 14.691 0.401 -2.591 1.00 45.14 H new ATOM 1308 N ASN A 98 13.860 1.160 0.433 1.00 35.04 N ATOM 1309 CA ASN A 98 14.629 2.148 1.198 1.00 30.41 C ATOM 1310 C ASN A 98 15.642 2.833 0.277 1.00 11.25 C ATOM 1311 O ASN A 98 16.716 3.257 0.702 1.00 72.21 O ATOM 1312 CB ASN A 98 15.338 1.505 2.398 1.00 11.31 C ATOM 1313 CG ASN A 98 14.405 1.123 3.533 1.00 50.22 C ATOM 1314 OD1 ASN A 98 13.216 0.874 3.337 1.00 4.53 O ATOM 1315 ND2 ASN A 98 14.946 1.060 4.725 1.00 24.22 N ATOM 0 H ASN A 98 12.859 1.353 0.401 1.00 35.04 H new ATOM 0 HA ASN A 98 13.937 2.892 1.592 1.00 30.41 H new ATOM 0 HB2 ASN A 98 15.867 0.614 2.060 1.00 11.31 H new ATOM 0 HB3 ASN A 98 16.090 2.197 2.777 1.00 11.31 H new ATOM 0 HD21 ASN A 98 14.377 0.797 5.530 1.00 24.22 H new ATOM 0 HD22 ASN A 98 15.936 1.274 4.848 1.00 24.22 H new ATOM 1322 N ARG A 99 15.252 2.961 -0.984 1.00 42.13 N ATOM 1323 CA ARG A 99 16.036 3.632 -2.018 1.00 44.02 C ATOM 1324 C ARG A 99 15.301 4.885 -2.372 1.00 52.14 C ATOM 1325 O ARG A 99 14.094 4.903 -2.257 1.00 11.41 O ATOM 1326 CB ARG A 99 16.112 2.758 -3.267 1.00 74.13 C ATOM 1327 CG ARG A 99 16.779 1.413 -3.073 1.00 21.34 C ATOM 1328 CD ARG A 99 18.300 1.501 -3.056 1.00 61.45 C ATOM 1329 NE ARG A 99 18.826 2.224 -1.898 1.00 34.35 N ATOM 1330 CZ ARG A 99 19.151 1.660 -0.730 1.00 2.50 C ATOM 1331 NH1 ARG A 99 18.947 0.364 -0.527 1.00 44.24 N ATOM 1332 NH2 ARG A 99 19.664 2.401 0.244 1.00 34.52 N ATOM 0 H ARG A 99 14.364 2.594 -1.326 1.00 42.13 H new ATOM 0 HA ARG A 99 17.046 3.832 -1.660 1.00 44.02 H new ATOM 0 HB2 ARG A 99 15.100 2.594 -3.638 1.00 74.13 H new ATOM 0 HB3 ARG A 99 16.651 3.304 -4.041 1.00 74.13 H new ATOM 0 HG2 ARG A 99 16.435 0.975 -2.136 1.00 21.34 H new ATOM 0 HG3 ARG A 99 16.468 0.741 -3.873 1.00 21.34 H new ATOM 0 HD2 ARG A 99 18.715 0.493 -3.065 1.00 61.45 H new ATOM 0 HD3 ARG A 99 18.639 1.994 -3.967 1.00 61.45 H new ATOM 0 HE ARG A 99 18.954 3.232 -1.988 1.00 34.35 H new ATOM 0 HH11 ARG A 99 18.539 -0.210 -1.265 1.00 44.24 H new ATOM 0 HH12 ARG A 99 19.198 -0.058 0.367 1.00 44.24 H new ATOM 0 HH21 ARG A 99 19.810 3.400 0.102 1.00 34.52 H new ATOM 0 HH22 ARG A 99 19.912 1.971 1.135 1.00 34.52 H new ATOM 1346 N GLU A 100 15.999 5.917 -2.796 1.00 51.15 N ATOM 1347 CA GLU A 100 15.349 7.201 -3.071 1.00 32.21 C ATOM 1348 C GLU A 100 14.252 7.002 -4.126 1.00 24.33 C ATOM 1349 O GLU A 100 14.487 6.399 -5.165 1.00 52.10 O ATOM 1350 CB GLU A 100 16.387 8.244 -3.524 1.00 23.43 C ATOM 1351 CG GLU A 100 15.849 9.663 -3.665 1.00 70.34 C ATOM 1352 CD GLU A 100 16.936 10.667 -3.993 1.00 0.12 C ATOM 1353 OE1 GLU A 100 17.313 10.786 -5.175 1.00 73.04 O ATOM 1354 OE2 GLU A 100 17.421 11.349 -3.065 1.00 53.42 O ATOM 0 H GLU A 100 17.006 5.903 -2.959 1.00 51.15 H new ATOM 0 HA GLU A 100 14.886 7.578 -2.159 1.00 32.21 H new ATOM 0 HB2 GLU A 100 17.209 8.252 -2.808 1.00 23.43 H new ATOM 0 HB3 GLU A 100 16.801 7.931 -4.482 1.00 23.43 H new ATOM 0 HG2 GLU A 100 15.091 9.684 -4.448 1.00 70.34 H new ATOM 0 HG3 GLU A 100 15.357 9.955 -2.737 1.00 70.34 H new ATOM 1361 N TRP A 101 13.051 7.465 -3.822 1.00 21.35 N ATOM 1362 CA TRP A 101 11.908 7.214 -4.681 1.00 64.20 C ATOM 1363 C TRP A 101 11.829 8.227 -5.841 1.00 25.11 C ATOM 1364 O TRP A 101 12.014 9.430 -5.636 1.00 43.01 O ATOM 1365 CB TRP A 101 10.594 7.238 -3.844 1.00 42.20 C ATOM 1366 CG TRP A 101 9.356 7.372 -4.678 1.00 31.05 C ATOM 1367 CD1 TRP A 101 8.803 8.524 -5.125 1.00 70.51 C ATOM 1368 CD2 TRP A 101 8.522 6.324 -5.161 1.00 41.32 C ATOM 1369 NE1 TRP A 101 7.692 8.269 -5.871 1.00 62.51 N ATOM 1370 CE2 TRP A 101 7.492 6.926 -5.912 1.00 72.10 C ATOM 1371 CE3 TRP A 101 8.548 4.945 -5.041 1.00 62.32 C ATOM 1372 CZ2 TRP A 101 6.499 6.195 -6.532 1.00 44.12 C ATOM 1373 CZ3 TRP A 101 7.559 4.216 -5.662 1.00 51.24 C ATOM 1374 CH2 TRP A 101 6.551 4.848 -6.404 1.00 2.41 C ATOM 0 H TRP A 101 12.843 8.015 -2.989 1.00 21.35 H new ATOM 0 HA TRP A 101 12.033 6.225 -5.122 1.00 64.20 H new ATOM 0 HB2 TRP A 101 10.530 6.322 -3.257 1.00 42.20 H new ATOM 0 HB3 TRP A 101 10.638 8.067 -3.137 1.00 42.20 H new ATOM 0 HD1 TRP A 101 9.190 9.511 -4.918 1.00 70.51 H new ATOM 0 HE1 TRP A 101 7.107 8.971 -6.324 1.00 62.51 H new ATOM 0 HE3 TRP A 101 9.325 4.453 -4.474 1.00 62.32 H new ATOM 0 HZ2 TRP A 101 5.714 6.677 -7.095 1.00 44.12 H new ATOM 0 HZ3 TRP A 101 7.560 3.139 -5.576 1.00 51.24 H new ATOM 0 HH2 TRP A 101 5.796 4.245 -6.886 1.00 2.41 H new ATOM 1385 N GLU A 102 11.554 7.721 -7.052 1.00 1.21 N ATOM 1386 CA GLU A 102 11.253 8.560 -8.216 1.00 54.12 C ATOM 1387 C GLU A 102 9.876 8.215 -8.785 1.00 24.24 C ATOM 1388 O GLU A 102 9.501 7.037 -8.856 1.00 1.34 O ATOM 1389 CB GLU A 102 12.290 8.412 -9.354 1.00 21.41 C ATOM 1390 CG GLU A 102 13.646 9.069 -9.134 1.00 2.43 C ATOM 1391 CD GLU A 102 14.606 8.237 -8.328 1.00 21.22 C ATOM 1392 OE1 GLU A 102 14.951 7.116 -8.776 1.00 14.55 O ATOM 1393 OE2 GLU A 102 15.066 8.716 -7.276 1.00 23.34 O ATOM 0 H GLU A 102 11.535 6.721 -7.250 1.00 1.21 H new ATOM 0 HA GLU A 102 11.281 9.588 -7.855 1.00 54.12 H new ATOM 0 HB2 GLU A 102 12.452 7.349 -9.530 1.00 21.41 H new ATOM 0 HB3 GLU A 102 11.856 8.824 -10.265 1.00 21.41 H new ATOM 0 HG2 GLU A 102 14.095 9.286 -10.103 1.00 2.43 H new ATOM 0 HG3 GLU A 102 13.498 10.024 -8.630 1.00 2.43 H new ATOM 1400 N PHE A 103 9.148 9.232 -9.223 1.00 51.42 N ATOM 1401 CA PHE A 103 7.842 9.032 -9.851 1.00 64.52 C ATOM 1402 C PHE A 103 8.003 8.794 -11.337 1.00 34.51 C ATOM 1403 O PHE A 103 8.439 9.682 -12.070 1.00 4.30 O ATOM 1404 CB PHE A 103 6.940 10.261 -9.692 1.00 2.43 C ATOM 1405 CG PHE A 103 6.364 10.505 -8.339 1.00 54.45 C ATOM 1406 CD1 PHE A 103 5.233 9.829 -7.935 1.00 63.52 C ATOM 1407 CD2 PHE A 103 6.927 11.435 -7.492 1.00 34.34 C ATOM 1408 CE1 PHE A 103 4.673 10.062 -6.697 1.00 54.42 C ATOM 1409 CE2 PHE A 103 6.375 11.683 -6.256 1.00 32.54 C ATOM 1410 CZ PHE A 103 5.241 10.996 -5.858 1.00 75.34 C ATOM 0 H PHE A 103 9.437 10.208 -9.157 1.00 51.42 H new ATOM 0 HA PHE A 103 7.390 8.172 -9.357 1.00 64.52 H new ATOM 0 HB2 PHE A 103 7.513 11.142 -9.980 1.00 2.43 H new ATOM 0 HB3 PHE A 103 6.116 10.171 -10.400 1.00 2.43 H new ATOM 0 HD1 PHE A 103 4.779 9.107 -8.597 1.00 63.52 H new ATOM 0 HD2 PHE A 103 7.810 11.974 -7.801 1.00 34.34 H new ATOM 0 HE1 PHE A 103 3.794 9.516 -6.387 1.00 54.42 H new ATOM 0 HE2 PHE A 103 6.825 12.412 -5.598 1.00 32.54 H new ATOM 0 HZ PHE A 103 4.802 11.192 -4.891 1.00 75.34 H new ATOM 1420 N GLN A 104 7.662 7.599 -11.775 1.00 33.25 N ATOM 1421 CA GLN A 104 7.646 7.284 -13.196 1.00 40.22 C ATOM 1422 C GLN A 104 6.449 7.974 -13.840 1.00 43.44 C ATOM 1423 O GLN A 104 6.534 8.519 -14.933 1.00 22.10 O ATOM 1424 CB GLN A 104 7.546 5.773 -13.401 1.00 72.32 C ATOM 1425 CG GLN A 104 7.662 5.336 -14.850 1.00 33.24 C ATOM 1426 CD GLN A 104 9.045 5.547 -15.425 1.00 32.32 C ATOM 1427 OE1 GLN A 104 9.362 6.615 -15.943 1.00 61.13 O ATOM 1428 NE2 GLN A 104 9.868 4.522 -15.361 1.00 13.42 N ATOM 0 H GLN A 104 7.391 6.825 -11.168 1.00 33.25 H new ATOM 0 HA GLN A 104 8.569 7.635 -13.657 1.00 40.22 H new ATOM 0 HB2 GLN A 104 8.330 5.286 -12.822 1.00 72.32 H new ATOM 0 HB3 GLN A 104 6.593 5.425 -13.003 1.00 72.32 H new ATOM 0 HG2 GLN A 104 7.400 4.281 -14.927 1.00 33.24 H new ATOM 0 HG3 GLN A 104 6.938 5.888 -15.449 1.00 33.24 H new ATOM 0 HE21 GLN A 104 9.566 3.652 -14.922 1.00 13.42 H new ATOM 0 HE22 GLN A 104 10.808 4.598 -15.750 1.00 13.42 H new