USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 346 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 52 CYS SG : rot 130:sc= -2.27! USER MOD Single : A 53 GLN : amide:sc= -0.756 K(o=-0.76,f=-1.4!) USER MOD Single : A 55 GLN : amide:sc= -0.174 X(o=-0.17,f=-0.022) USER MOD Single : A 59 MET CE :methyl 151:sc= -0.521 (180deg=-1.75!) USER MOD Single : A 60 ASN : amide:sc= -4.3! C(o=-4.3!,f=-8.9!) USER MOD Single : A 61 SER OG : rot 160:sc= 0 USER MOD Single : A 69 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 74 ASN :FLIP amide:sc=-0.00251 F(o=-2!,f=-0.0025) USER MOD Single : A 75 HIS :FLIP no HD1:sc= -5.67! C(o=-9!,f=-5.7!) USER MOD Single : A 76 THR OG1 : rot -9:sc= 0.629 USER MOD Single : A 78 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 MET CE :methyl -137:sc= -3.59! (180deg=-9.45!) USER MOD Single : A 91 TYR OH : rot 180:sc= -0.103 USER MOD Single : A 92 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 94 GLN : amide:sc= -0.0011 X(o=-0.0011,f=0) USER MOD Single : A 95 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 556 N CYS A 52 -3.527 2.011 6.691 1.00 0.45 N ATOM 557 CA CYS A 52 -4.669 1.964 7.600 1.00 0.49 C ATOM 558 C CYS A 52 -4.462 2.830 8.846 1.00 0.56 C ATOM 559 O CYS A 52 -5.398 3.481 9.310 1.00 0.60 O ATOM 560 CB CYS A 52 -4.952 0.518 8.011 1.00 0.53 C ATOM 561 SG CYS A 52 -5.703 -0.484 6.705 1.00 0.50 S ATOM 0 HA CYS A 52 -5.525 2.371 7.062 1.00 0.49 H new ATOM 0 HB2 CYS A 52 -4.018 0.050 8.322 1.00 0.53 H new ATOM 0 HB3 CYS A 52 -5.612 0.520 8.878 1.00 0.53 H new ATOM 0 HG CYS A 52 -5.042 -1.596 6.577 1.00 0.50 H new ATOM 567 N GLN A 53 -3.244 2.838 9.388 1.00 0.58 N ATOM 568 CA GLN A 53 -2.948 3.628 10.588 1.00 0.67 C ATOM 569 C GLN A 53 -2.769 5.114 10.267 1.00 0.67 C ATOM 570 O GLN A 53 -3.042 5.972 11.107 1.00 0.74 O ATOM 571 CB GLN A 53 -1.709 3.080 11.312 1.00 0.72 C ATOM 572 CG GLN A 53 -0.437 3.076 10.475 1.00 0.73 C ATOM 573 CD GLN A 53 0.426 4.305 10.696 1.00 0.77 C ATOM 574 OE1 GLN A 53 0.436 4.889 11.780 1.00 0.81 O ATOM 575 NE2 GLN A 53 1.157 4.703 9.663 1.00 0.82 N ATOM 0 H GLN A 53 -2.451 2.312 9.021 1.00 0.58 H new ATOM 0 HA GLN A 53 -3.808 3.538 11.251 1.00 0.67 H new ATOM 0 HB2 GLN A 53 -1.536 3.674 12.209 1.00 0.72 H new ATOM 0 HB3 GLN A 53 -1.916 2.061 11.639 1.00 0.72 H new ATOM 0 HG2 GLN A 53 0.144 2.184 10.712 1.00 0.73 H new ATOM 0 HG3 GLN A 53 -0.704 3.012 9.420 1.00 0.73 H new ATOM 0 HE21 GLN A 53 1.118 4.189 8.783 1.00 0.82 H new ATOM 0 HE22 GLN A 53 1.758 5.523 9.749 1.00 0.82 H new ATOM 584 N ARG A 54 -2.307 5.415 9.054 1.00 0.62 N ATOM 585 CA ARG A 54 -2.090 6.801 8.637 1.00 0.64 C ATOM 586 C ARG A 54 -3.365 7.407 8.045 1.00 0.64 C ATOM 587 O ARG A 54 -3.373 8.560 7.612 1.00 0.75 O ATOM 588 CB ARG A 54 -0.948 6.863 7.612 1.00 0.61 C ATOM 589 CG ARG A 54 -0.370 8.257 7.397 1.00 0.70 C ATOM 590 CD ARG A 54 0.374 8.758 8.627 1.00 0.87 C ATOM 591 NE ARG A 54 1.558 7.952 8.919 1.00 0.98 N ATOM 592 CZ ARG A 54 2.234 8.012 10.065 1.00 1.21 C ATOM 593 NH1 ARG A 54 1.844 8.834 11.031 1.00 1.36 N ATOM 594 NH2 ARG A 54 3.302 7.247 10.247 1.00 1.36 N ATOM 0 H ARG A 54 -2.076 4.720 8.344 1.00 0.62 H new ATOM 0 HA ARG A 54 -1.818 7.385 9.516 1.00 0.64 H new ATOM 0 HB2 ARG A 54 -0.148 6.197 7.937 1.00 0.61 H new ATOM 0 HB3 ARG A 54 -1.312 6.483 6.658 1.00 0.61 H new ATOM 0 HG2 ARG A 54 0.308 8.241 6.544 1.00 0.70 H new ATOM 0 HG3 ARG A 54 -1.175 8.950 7.152 1.00 0.70 H new ATOM 0 HD2 ARG A 54 0.671 9.795 8.473 1.00 0.87 H new ATOM 0 HD3 ARG A 54 -0.296 8.742 9.487 1.00 0.87 H new ATOM 0 HE ARG A 54 1.886 7.305 8.202 1.00 0.98 H new ATOM 0 HH11 ARG A 54 1.023 9.424 10.898 1.00 1.36 H new ATOM 0 HH12 ARG A 54 2.366 8.876 11.907 1.00 1.36 H new ATOM 0 HH21 ARG A 54 3.606 6.612 9.509 1.00 1.36 H new ATOM 0 HH22 ARG A 54 3.819 7.294 11.125 1.00 1.36 H new ATOM 608 N GLN A 55 -4.447 6.634 8.042 1.00 0.59 N ATOM 609 CA GLN A 55 -5.711 7.107 7.491 1.00 0.62 C ATOM 610 C GLN A 55 -6.869 6.904 8.468 1.00 0.68 C ATOM 611 O GLN A 55 -7.959 7.436 8.251 1.00 0.71 O ATOM 612 CB GLN A 55 -6.012 6.375 6.177 1.00 0.57 C ATOM 613 CG GLN A 55 -6.868 7.169 5.202 1.00 0.63 C ATOM 614 CD GLN A 55 -6.105 8.299 4.536 1.00 0.64 C ATOM 615 OE1 GLN A 55 -5.480 8.110 3.494 1.00 0.60 O ATOM 616 NE2 GLN A 55 -6.158 9.484 5.134 1.00 0.76 N ATOM 0 H GLN A 55 -4.474 5.684 8.412 1.00 0.59 H new ATOM 0 HA GLN A 55 -5.612 8.177 7.307 1.00 0.62 H new ATOM 0 HB2 GLN A 55 -5.070 6.121 5.692 1.00 0.57 H new ATOM 0 HB3 GLN A 55 -6.517 5.436 6.405 1.00 0.57 H new ATOM 0 HG2 GLN A 55 -7.256 6.498 4.436 1.00 0.63 H new ATOM 0 HG3 GLN A 55 -7.728 7.580 5.731 1.00 0.63 H new ATOM 0 HE21 GLN A 55 -6.689 9.596 5.998 1.00 0.76 H new ATOM 0 HE22 GLN A 55 -5.668 10.282 4.729 1.00 0.76 H new ATOM 625 N GLY A 56 -6.636 6.155 9.552 1.00 0.71 N ATOM 626 CA GLY A 56 -7.710 5.899 10.498 1.00 0.78 C ATOM 627 C GLY A 56 -8.846 5.067 9.935 1.00 0.77 C ATOM 628 O GLY A 56 -9.997 5.493 9.954 1.00 0.82 O ATOM 0 H GLY A 56 -5.739 5.730 9.786 1.00 0.71 H new ATOM 0 HA2 GLY A 56 -7.298 5.390 11.369 1.00 0.78 H new ATOM 0 HA3 GLY A 56 -8.109 6.852 10.845 1.00 0.78 H new ATOM 632 N VAL A 57 -8.529 3.872 9.452 1.00 0.73 N ATOM 633 CA VAL A 57 -9.529 2.987 8.861 1.00 0.74 C ATOM 634 C VAL A 57 -9.150 1.525 9.083 1.00 0.73 C ATOM 635 O VAL A 57 -8.074 1.098 8.680 1.00 0.68 O ATOM 636 CB VAL A 57 -9.634 3.230 7.344 1.00 0.68 C ATOM 637 CG1 VAL A 57 -10.582 2.231 6.721 1.00 0.71 C ATOM 638 CG2 VAL A 57 -10.103 4.648 7.077 1.00 0.71 C ATOM 0 H VAL A 57 -7.583 3.491 9.458 1.00 0.73 H new ATOM 0 HA VAL A 57 -10.484 3.201 9.341 1.00 0.74 H new ATOM 0 HB VAL A 57 -8.650 3.099 6.894 1.00 0.68 H new ATOM 0 HG11 VAL A 57 -10.648 2.412 5.648 1.00 0.71 H new ATOM 0 HG12 VAL A 57 -10.212 1.221 6.896 1.00 0.71 H new ATOM 0 HG13 VAL A 57 -11.570 2.339 7.169 1.00 0.71 H new ATOM 0 HG21 VAL A 57 -10.174 4.811 6.002 1.00 0.71 H new ATOM 0 HG22 VAL A 57 -11.081 4.800 7.533 1.00 0.71 H new ATOM 0 HG23 VAL A 57 -9.390 5.353 7.504 1.00 0.71 H new ATOM 648 N PRO A 58 -10.041 0.734 9.704 1.00 0.80 N ATOM 649 CA PRO A 58 -9.766 -0.685 9.963 1.00 0.82 C ATOM 650 C PRO A 58 -9.226 -1.473 8.768 1.00 0.76 C ATOM 651 O PRO A 58 -9.692 -1.317 7.640 1.00 0.73 O ATOM 652 CB PRO A 58 -11.114 -1.214 10.461 1.00 0.91 C ATOM 653 CG PRO A 58 -12.103 -0.284 9.839 1.00 0.90 C ATOM 654 CD PRO A 58 -11.439 1.052 10.025 1.00 0.87 C ATOM 0 HA PRO A 58 -8.955 -0.805 10.681 1.00 0.82 H new ATOM 0 HB2 PRO A 58 -11.281 -2.245 10.149 1.00 0.91 H new ATOM 0 HB3 PRO A 58 -11.175 -1.196 11.549 1.00 0.91 H new ATOM 0 HG2 PRO A 58 -12.271 -0.512 8.787 1.00 0.90 H new ATOM 0 HG3 PRO A 58 -13.073 -0.330 10.334 1.00 0.90 H new ATOM 0 HD2 PRO A 58 -11.850 1.810 9.359 1.00 0.87 H new ATOM 0 HD3 PRO A 58 -11.551 1.427 11.042 1.00 0.87 H new ATOM 662 N MET A 59 -8.238 -2.322 9.044 1.00 0.76 N ATOM 663 CA MET A 59 -7.578 -3.155 8.037 1.00 0.72 C ATOM 664 C MET A 59 -8.532 -3.739 6.990 1.00 0.73 C ATOM 665 O MET A 59 -8.167 -3.906 5.821 1.00 0.69 O ATOM 666 CB MET A 59 -6.837 -4.299 8.738 1.00 0.77 C ATOM 667 CG MET A 59 -5.862 -5.080 7.861 1.00 0.74 C ATOM 668 SD MET A 59 -4.370 -4.137 7.488 1.00 0.66 S ATOM 669 CE MET A 59 -3.861 -3.659 9.160 1.00 0.73 C ATOM 0 H MET A 59 -7.867 -2.453 9.985 1.00 0.76 H new ATOM 0 HA MET A 59 -6.890 -2.503 7.498 1.00 0.72 H new ATOM 0 HB2 MET A 59 -6.288 -3.889 9.586 1.00 0.77 H new ATOM 0 HB3 MET A 59 -7.574 -4.994 9.141 1.00 0.77 H new ATOM 0 HG2 MET A 59 -5.587 -6.007 8.364 1.00 0.74 H new ATOM 0 HG3 MET A 59 -6.356 -5.357 6.930 1.00 0.74 H new ATOM 0 HE1 MET A 59 -2.777 -3.545 9.192 1.00 0.73 H new ATOM 0 HE2 MET A 59 -4.334 -2.714 9.428 1.00 0.73 H new ATOM 0 HE3 MET A 59 -4.165 -4.430 9.867 1.00 0.73 H new ATOM 679 N ASN A 60 -9.751 -4.052 7.419 1.00 0.80 N ATOM 680 CA ASN A 60 -10.756 -4.638 6.540 1.00 0.84 C ATOM 681 C ASN A 60 -11.467 -3.603 5.681 1.00 0.82 C ATOM 682 O ASN A 60 -11.477 -3.701 4.457 1.00 0.80 O ATOM 683 CB ASN A 60 -11.799 -5.398 7.364 1.00 0.93 C ATOM 684 CG ASN A 60 -12.548 -4.497 8.335 1.00 0.96 C ATOM 685 OD1 ASN A 60 -11.964 -3.951 9.272 1.00 0.95 O ATOM 686 ND2 ASN A 60 -13.849 -4.334 8.108 1.00 1.01 N ATOM 0 H ASN A 60 -10.068 -3.908 8.378 1.00 0.80 H new ATOM 0 HA ASN A 60 -10.224 -5.316 5.873 1.00 0.84 H new ATOM 0 HB2 ASN A 60 -12.513 -5.873 6.691 1.00 0.93 H new ATOM 0 HB3 ASN A 60 -11.306 -6.195 7.920 1.00 0.93 H new ATOM 0 HD21 ASN A 60 -14.403 -3.737 8.722 1.00 1.01 H new ATOM 0 HD22 ASN A 60 -14.292 -4.806 7.320 1.00 1.01 H new ATOM 693 N SER A 61 -12.068 -2.621 6.344 1.00 0.84 N ATOM 694 CA SER A 61 -12.815 -1.553 5.696 1.00 0.84 C ATOM 695 C SER A 61 -12.481 -1.325 4.223 1.00 0.80 C ATOM 696 O SER A 61 -13.382 -1.123 3.414 1.00 0.85 O ATOM 697 CB SER A 61 -12.629 -0.248 6.479 1.00 0.83 C ATOM 698 OG SER A 61 -13.464 0.793 5.990 1.00 0.85 O ATOM 0 H SER A 61 -12.049 -2.545 7.361 1.00 0.84 H new ATOM 0 HA SER A 61 -13.855 -1.878 5.706 1.00 0.84 H new ATOM 0 HB2 SER A 61 -12.848 -0.423 7.532 1.00 0.83 H new ATOM 0 HB3 SER A 61 -11.587 0.065 6.418 1.00 0.83 H new ATOM 0 HG SER A 61 -13.564 1.483 6.679 1.00 0.85 H new ATOM 704 N LEU A 62 -11.204 -1.366 3.865 1.00 0.73 N ATOM 705 CA LEU A 62 -10.817 -1.131 2.478 1.00 0.70 C ATOM 706 C LEU A 62 -10.550 -2.403 1.673 1.00 0.72 C ATOM 707 O LEU A 62 -10.990 -3.492 2.033 1.00 0.77 O ATOM 708 CB LEU A 62 -9.571 -0.249 2.430 1.00 0.62 C ATOM 709 CG LEU A 62 -9.512 0.934 3.394 1.00 0.61 C ATOM 710 CD1 LEU A 62 -8.220 1.688 3.154 1.00 0.53 C ATOM 711 CD2 LEU A 62 -10.716 1.844 3.198 1.00 0.67 C ATOM 0 H LEU A 62 -10.430 -1.556 4.502 1.00 0.73 H new ATOM 0 HA LEU A 62 -11.673 -0.640 2.015 1.00 0.70 H new ATOM 0 HB2 LEU A 62 -8.703 -0.881 2.618 1.00 0.62 H new ATOM 0 HB3 LEU A 62 -9.470 0.137 1.416 1.00 0.62 H new ATOM 0 HG LEU A 62 -9.538 0.574 4.423 1.00 0.61 H new ATOM 0 HD11 LEU A 62 -8.162 2.537 3.835 1.00 0.53 H new ATOM 0 HD12 LEU A 62 -7.373 1.024 3.329 1.00 0.53 H new ATOM 0 HD13 LEU A 62 -8.194 2.046 2.125 1.00 0.53 H new ATOM 0 HD21 LEU A 62 -10.656 2.681 3.894 1.00 0.67 H new ATOM 0 HD22 LEU A 62 -10.724 2.222 2.176 1.00 0.67 H new ATOM 0 HD23 LEU A 62 -11.631 1.282 3.384 1.00 0.67 H new ATOM 723 N ARG A 63 -9.829 -2.230 0.567 1.00 0.69 N ATOM 724 CA ARG A 63 -9.444 -3.312 -0.337 1.00 0.72 C ATOM 725 C ARG A 63 -8.456 -2.705 -1.331 1.00 0.69 C ATOM 726 O ARG A 63 -8.707 -1.621 -1.864 1.00 0.70 O ATOM 727 CB ARG A 63 -10.658 -3.861 -1.089 1.00 0.82 C ATOM 728 CG ARG A 63 -10.301 -4.870 -2.171 1.00 0.86 C ATOM 729 CD ARG A 63 -11.478 -5.157 -3.100 1.00 0.95 C ATOM 730 NE ARG A 63 -12.480 -6.048 -2.514 1.00 1.01 N ATOM 731 CZ ARG A 63 -13.585 -6.441 -3.148 1.00 1.10 C ATOM 732 NH1 ARG A 63 -13.829 -6.016 -4.382 1.00 1.14 N ATOM 733 NH2 ARG A 63 -14.438 -7.266 -2.553 1.00 1.14 N ATOM 0 H ARG A 63 -9.489 -1.316 0.268 1.00 0.69 H new ATOM 0 HA ARG A 63 -9.008 -4.141 0.220 1.00 0.72 H new ATOM 0 HB2 ARG A 63 -11.335 -4.331 -0.375 1.00 0.82 H new ATOM 0 HB3 ARG A 63 -11.199 -3.031 -1.543 1.00 0.82 H new ATOM 0 HG2 ARG A 63 -9.462 -4.492 -2.756 1.00 0.86 H new ATOM 0 HG3 ARG A 63 -9.972 -5.799 -1.705 1.00 0.86 H new ATOM 0 HD2 ARG A 63 -11.955 -4.215 -3.371 1.00 0.95 H new ATOM 0 HD3 ARG A 63 -11.103 -5.601 -4.022 1.00 0.95 H new ATOM 0 HE ARG A 63 -12.324 -6.388 -1.565 1.00 1.01 H new ATOM 0 HH11 ARG A 63 -13.171 -5.389 -4.845 1.00 1.14 H new ATOM 0 HH12 ARG A 63 -14.674 -6.317 -4.867 1.00 1.14 H new ATOM 0 HH21 ARG A 63 -14.249 -7.601 -1.608 1.00 1.14 H new ATOM 0 HH22 ARG A 63 -15.283 -7.565 -3.041 1.00 1.14 H new ATOM 747 N PHE A 64 -7.342 -3.389 -1.577 1.00 0.66 N ATOM 748 CA PHE A 64 -6.322 -2.879 -2.493 1.00 0.64 C ATOM 749 C PHE A 64 -6.206 -3.740 -3.742 1.00 0.72 C ATOM 750 O PHE A 64 -6.306 -4.962 -3.668 1.00 0.75 O ATOM 751 CB PHE A 64 -4.968 -2.813 -1.778 1.00 0.56 C ATOM 752 CG PHE A 64 -5.010 -2.084 -0.466 1.00 0.50 C ATOM 753 CD1 PHE A 64 -5.726 -2.600 0.613 1.00 0.51 C ATOM 754 CD2 PHE A 64 -4.359 -0.869 -0.309 1.00 0.44 C ATOM 755 CE1 PHE A 64 -5.795 -1.915 1.826 1.00 0.48 C ATOM 756 CE2 PHE A 64 -4.420 -0.177 0.898 1.00 0.40 C ATOM 757 CZ PHE A 64 -5.142 -0.703 1.968 1.00 0.42 C ATOM 0 H PHE A 64 -7.122 -4.293 -1.158 1.00 0.66 H new ATOM 0 HA PHE A 64 -6.623 -1.879 -2.805 1.00 0.64 H new ATOM 0 HB2 PHE A 64 -4.608 -3.828 -1.608 1.00 0.56 H new ATOM 0 HB3 PHE A 64 -4.246 -2.324 -2.432 1.00 0.56 H new ATOM 0 HD1 PHE A 64 -6.236 -3.546 0.508 1.00 0.51 H new ATOM 0 HD2 PHE A 64 -3.798 -0.455 -1.133 1.00 0.44 H new ATOM 0 HE1 PHE A 64 -6.356 -2.329 2.651 1.00 0.48 H new ATOM 0 HE2 PHE A 64 -3.908 0.768 1.005 1.00 0.40 H new ATOM 0 HZ PHE A 64 -5.192 -0.167 2.904 1.00 0.42 H new ATOM 767 N LEU A 65 -5.983 -3.101 -4.887 1.00 0.75 N ATOM 768 CA LEU A 65 -5.875 -3.824 -6.150 1.00 0.83 C ATOM 769 C LEU A 65 -4.641 -3.460 -6.972 1.00 0.84 C ATOM 770 O LEU A 65 -4.032 -2.404 -6.780 1.00 0.80 O ATOM 771 CB LEU A 65 -7.117 -3.565 -7.005 1.00 0.92 C ATOM 772 CG LEU A 65 -8.492 -3.677 -6.348 1.00 0.93 C ATOM 773 CD1 LEU A 65 -9.554 -3.349 -7.385 1.00 1.03 C ATOM 774 CD2 LEU A 65 -8.700 -5.074 -5.781 1.00 0.94 C ATOM 0 H LEU A 65 -5.874 -2.090 -4.966 1.00 0.75 H new ATOM 0 HA LEU A 65 -5.785 -4.876 -5.880 1.00 0.83 H new ATOM 0 HB2 LEU A 65 -7.029 -2.561 -7.421 1.00 0.92 H new ATOM 0 HB3 LEU A 65 -7.093 -4.261 -7.844 1.00 0.92 H new ATOM 0 HG LEU A 65 -8.564 -2.973 -5.519 1.00 0.93 H new ATOM 0 HD11 LEU A 65 -10.542 -3.425 -6.931 1.00 1.03 H new ATOM 0 HD12 LEU A 65 -9.401 -2.335 -7.754 1.00 1.03 H new ATOM 0 HD13 LEU A 65 -9.482 -4.052 -8.215 1.00 1.03 H new ATOM 0 HD21 LEU A 65 -9.684 -5.135 -5.317 1.00 0.94 H new ATOM 0 HD22 LEU A 65 -8.631 -5.807 -6.585 1.00 0.94 H new ATOM 0 HD23 LEU A 65 -7.933 -5.282 -5.034 1.00 0.94 H new ATOM 786 N PHE A 66 -4.293 -4.350 -7.897 1.00 0.91 N ATOM 787 CA PHE A 66 -3.160 -4.156 -8.795 1.00 0.94 C ATOM 788 C PHE A 66 -3.452 -4.899 -10.098 1.00 1.04 C ATOM 789 O PHE A 66 -4.049 -5.978 -10.082 1.00 1.07 O ATOM 790 CB PHE A 66 -1.873 -4.686 -8.164 1.00 0.89 C ATOM 791 CG PHE A 66 -0.668 -4.528 -9.042 1.00 0.93 C ATOM 792 CD1 PHE A 66 -0.309 -3.279 -9.529 1.00 0.94 C ATOM 793 CD2 PHE A 66 0.099 -5.632 -9.402 1.00 0.97 C ATOM 794 CE1 PHE A 66 0.793 -3.128 -10.368 1.00 0.99 C ATOM 795 CE2 PHE A 66 1.205 -5.493 -10.240 1.00 1.02 C ATOM 796 CZ PHE A 66 1.552 -4.237 -10.723 1.00 1.03 C ATOM 0 H PHE A 66 -4.790 -5.228 -8.045 1.00 0.91 H new ATOM 0 HA PHE A 66 -3.022 -3.092 -8.989 1.00 0.94 H new ATOM 0 HB2 PHE A 66 -1.698 -4.165 -7.223 1.00 0.89 H new ATOM 0 HB3 PHE A 66 -2.003 -5.741 -7.925 1.00 0.89 H new ATOM 0 HD1 PHE A 66 -0.892 -2.412 -9.254 1.00 0.94 H new ATOM 0 HD2 PHE A 66 -0.166 -6.610 -9.027 1.00 0.97 H new ATOM 0 HE1 PHE A 66 1.057 -2.150 -10.742 1.00 0.99 H new ATOM 0 HE2 PHE A 66 1.790 -6.359 -10.513 1.00 1.02 H new ATOM 0 HZ PHE A 66 2.408 -4.123 -11.372 1.00 1.03 H new ATOM 806 N GLU A 67 -3.036 -4.323 -11.224 1.00 1.10 N ATOM 807 CA GLU A 67 -3.286 -4.931 -12.529 1.00 1.20 C ATOM 808 C GLU A 67 -4.759 -5.321 -12.608 1.00 1.24 C ATOM 809 O GLU A 67 -5.127 -6.285 -13.281 1.00 1.30 O ATOM 810 CB GLU A 67 -2.417 -6.176 -12.728 1.00 1.22 C ATOM 811 CG GLU A 67 -0.936 -5.905 -12.971 1.00 1.21 C ATOM 812 CD GLU A 67 -0.134 -7.185 -13.203 1.00 1.25 C ATOM 813 OE1 GLU A 67 -0.095 -8.042 -12.291 1.00 1.21 O ATOM 814 OE2 GLU A 67 0.459 -7.337 -14.295 1.00 1.32 O ATOM 0 H GLU A 67 -2.527 -3.440 -11.259 1.00 1.10 H new ATOM 0 HA GLU A 67 -3.037 -4.214 -13.311 1.00 1.20 H new ATOM 0 HB2 GLU A 67 -2.514 -6.811 -11.847 1.00 1.22 H new ATOM 0 HB3 GLU A 67 -2.809 -6.742 -13.573 1.00 1.22 H new ATOM 0 HG2 GLU A 67 -0.827 -5.251 -13.836 1.00 1.21 H new ATOM 0 HG3 GLU A 67 -0.523 -5.372 -12.115 1.00 1.21 H new ATOM 821 N GLY A 68 -5.597 -4.566 -11.908 1.00 1.20 N ATOM 822 CA GLY A 68 -7.015 -4.857 -11.908 1.00 1.24 C ATOM 823 C GLY A 68 -7.379 -5.889 -10.860 1.00 1.20 C ATOM 824 O GLY A 68 -8.354 -5.713 -10.128 1.00 1.18 O ATOM 0 H GLY A 68 -5.321 -3.762 -11.344 1.00 1.20 H new ATOM 0 HA2 GLY A 68 -7.574 -3.940 -11.724 1.00 1.24 H new ATOM 0 HA3 GLY A 68 -7.312 -5.219 -12.892 1.00 1.24 H new ATOM 828 N GLN A 69 -6.597 -6.963 -10.772 1.00 1.20 N ATOM 829 CA GLN A 69 -6.877 -8.016 -9.801 1.00 1.17 C ATOM 830 C GLN A 69 -6.465 -7.684 -8.370 1.00 1.07 C ATOM 831 O GLN A 69 -5.498 -6.957 -8.132 1.00 1.01 O ATOM 832 CB GLN A 69 -6.233 -9.335 -10.243 1.00 1.22 C ATOM 833 CG GLN A 69 -6.886 -9.936 -11.484 1.00 1.32 C ATOM 834 CD GLN A 69 -6.529 -11.397 -11.698 1.00 1.37 C ATOM 835 OE1 GLN A 69 -5.359 -11.750 -11.831 1.00 1.36 O ATOM 836 NE2 GLN A 69 -7.547 -12.252 -11.733 1.00 1.43 N ATOM 0 H GLN A 69 -5.775 -7.125 -11.354 1.00 1.20 H new ATOM 0 HA GLN A 69 -7.963 -8.113 -9.782 1.00 1.17 H new ATOM 0 HB2 GLN A 69 -5.175 -9.166 -10.443 1.00 1.22 H new ATOM 0 HB3 GLN A 69 -6.293 -10.053 -9.425 1.00 1.22 H new ATOM 0 HG2 GLN A 69 -7.969 -9.842 -11.399 1.00 1.32 H new ATOM 0 HG3 GLN A 69 -6.584 -9.362 -12.360 1.00 1.32 H new ATOM 0 HE21 GLN A 69 -8.502 -11.913 -11.618 1.00 1.43 H new ATOM 0 HE22 GLN A 69 -7.373 -13.247 -11.875 1.00 1.43 H new ATOM 845 N ARG A 70 -7.219 -8.235 -7.424 1.00 1.06 N ATOM 846 CA ARG A 70 -7.000 -8.021 -5.999 1.00 0.98 C ATOM 847 C ARG A 70 -5.573 -8.305 -5.547 1.00 0.93 C ATOM 848 O ARG A 70 -4.776 -8.880 -6.289 1.00 0.97 O ATOM 849 CB ARG A 70 -7.980 -8.880 -5.203 1.00 1.01 C ATOM 850 CG ARG A 70 -8.053 -8.548 -3.736 1.00 0.94 C ATOM 851 CD ARG A 70 -9.343 -9.069 -3.147 1.00 0.99 C ATOM 852 NE ARG A 70 -9.593 -8.514 -1.820 1.00 0.94 N ATOM 853 CZ ARG A 70 -10.758 -8.590 -1.186 1.00 0.98 C ATOM 854 NH1 ARG A 70 -11.786 -9.202 -1.761 1.00 1.06 N ATOM 855 NH2 ARG A 70 -10.898 -8.050 0.019 1.00 0.94 N ATOM 0 H ARG A 70 -8.007 -8.849 -7.628 1.00 1.06 H new ATOM 0 HA ARG A 70 -7.171 -6.961 -5.810 1.00 0.98 H new ATOM 0 HB2 ARG A 70 -8.974 -8.771 -5.637 1.00 1.01 H new ATOM 0 HB3 ARG A 70 -7.697 -9.927 -5.312 1.00 1.01 H new ATOM 0 HG2 ARG A 70 -7.203 -8.987 -3.214 1.00 0.94 H new ATOM 0 HG3 ARG A 70 -7.991 -7.469 -3.596 1.00 0.94 H new ATOM 0 HD2 ARG A 70 -10.172 -8.819 -3.808 1.00 0.99 H new ATOM 0 HD3 ARG A 70 -9.302 -10.156 -3.085 1.00 0.99 H new ATOM 0 HE ARG A 70 -8.824 -8.037 -1.349 1.00 0.94 H new ATOM 0 HH11 ARG A 70 -11.681 -9.613 -2.688 1.00 1.06 H new ATOM 0 HH12 ARG A 70 -12.681 -9.261 -1.275 1.00 1.06 H new ATOM 0 HH21 ARG A 70 -10.110 -7.575 0.460 1.00 0.94 H new ATOM 0 HH22 ARG A 70 -11.793 -8.110 0.504 1.00 0.94 H new ATOM 869 N ILE A 71 -5.256 -7.892 -4.324 1.00 0.85 N ATOM 870 CA ILE A 71 -3.926 -8.091 -3.762 1.00 0.81 C ATOM 871 C ILE A 71 -3.938 -8.977 -2.519 1.00 0.81 C ATOM 872 O ILE A 71 -4.656 -8.709 -1.552 1.00 0.79 O ATOM 873 CB ILE A 71 -3.259 -6.744 -3.398 1.00 0.73 C ATOM 874 CG1 ILE A 71 -2.881 -5.996 -4.678 1.00 0.75 C ATOM 875 CG2 ILE A 71 -2.032 -6.982 -2.532 1.00 0.69 C ATOM 876 CD1 ILE A 71 -2.210 -4.658 -4.435 1.00 0.68 C ATOM 0 H ILE A 71 -5.907 -7.415 -3.700 1.00 0.85 H new ATOM 0 HA ILE A 71 -3.352 -8.592 -4.541 1.00 0.81 H new ATOM 0 HB ILE A 71 -3.963 -6.135 -2.830 1.00 0.73 H new ATOM 0 HG12 ILE A 71 -2.214 -6.623 -5.270 1.00 0.75 H new ATOM 0 HG13 ILE A 71 -3.780 -5.837 -5.273 1.00 0.75 H new ATOM 0 HG21 ILE A 71 -1.572 -6.026 -2.283 1.00 0.69 H new ATOM 0 HG22 ILE A 71 -2.327 -7.493 -1.615 1.00 0.69 H new ATOM 0 HG23 ILE A 71 -1.316 -7.598 -3.076 1.00 0.69 H new ATOM 0 HD11 ILE A 71 -1.973 -4.191 -5.391 1.00 0.68 H new ATOM 0 HD12 ILE A 71 -2.882 -4.011 -3.871 1.00 0.68 H new ATOM 0 HD13 ILE A 71 -1.291 -4.809 -3.868 1.00 0.68 H new ATOM 888 N ALA A 72 -3.126 -10.032 -2.566 1.00 0.85 N ATOM 889 CA ALA A 72 -3.006 -10.982 -1.467 1.00 0.88 C ATOM 890 C ALA A 72 -2.395 -10.290 -0.263 1.00 0.82 C ATOM 891 O ALA A 72 -1.633 -9.336 -0.404 1.00 0.77 O ATOM 892 CB ALA A 72 -2.140 -12.173 -1.883 1.00 0.95 C ATOM 0 H ALA A 72 -2.534 -10.250 -3.368 1.00 0.85 H new ATOM 0 HA ALA A 72 -3.998 -11.351 -1.207 1.00 0.88 H new ATOM 0 HB1 ALA A 72 -2.060 -12.873 -1.051 1.00 0.95 H new ATOM 0 HB2 ALA A 72 -2.596 -12.674 -2.737 1.00 0.95 H new ATOM 0 HB3 ALA A 72 -1.146 -11.821 -2.158 1.00 0.95 H new ATOM 898 N ASP A 73 -2.728 -10.786 0.920 1.00 0.85 N ATOM 899 CA ASP A 73 -2.223 -10.217 2.156 1.00 0.81 C ATOM 900 C ASP A 73 -0.747 -10.569 2.372 1.00 0.84 C ATOM 901 O ASP A 73 -0.034 -9.879 3.103 1.00 0.81 O ATOM 902 CB ASP A 73 -3.063 -10.725 3.323 1.00 0.86 C ATOM 903 CG ASP A 73 -3.012 -9.806 4.513 1.00 0.83 C ATOM 904 OD1 ASP A 73 -3.370 -8.619 4.356 1.00 0.76 O ATOM 905 OD2 ASP A 73 -2.619 -10.272 5.604 1.00 0.88 O ATOM 0 H ASP A 73 -3.349 -11.585 1.047 1.00 0.85 H new ATOM 0 HA ASP A 73 -2.296 -9.131 2.094 1.00 0.81 H new ATOM 0 HB2 ASP A 73 -4.098 -10.838 2.999 1.00 0.86 H new ATOM 0 HB3 ASP A 73 -2.711 -11.714 3.616 1.00 0.86 H new ATOM 910 N ASN A 74 -0.299 -11.642 1.726 1.00 0.90 N ATOM 911 CA ASN A 74 1.087 -12.100 1.830 1.00 0.94 C ATOM 912 C ASN A 74 1.870 -11.737 0.580 1.00 0.92 C ATOM 913 O ASN A 74 3.062 -12.020 0.480 1.00 0.95 O ATOM 914 CB ASN A 74 1.129 -13.613 2.037 1.00 1.03 C ATOM 915 CG ASN A 74 0.634 -14.026 3.407 1.00 1.07 C ATOM 916 OD1 ASN A 74 0.474 -13.052 4.297 1.00 1.14 O flip ATOM 917 ND2 ASN A 74 0.404 -15.208 3.665 1.00 1.02 N flip ATOM 0 H ASN A 74 -0.882 -12.217 1.118 1.00 0.90 H new ATOM 0 HA ASN A 74 1.544 -11.605 2.687 1.00 0.94 H new ATOM 0 HB2 ASN A 74 0.521 -14.098 1.273 1.00 1.03 H new ATOM 0 HB3 ASN A 74 2.151 -13.966 1.902 1.00 1.03 H new ATOM 0 HD21 ASN A 74 0.541 -15.922 2.950 1.00 1.02 H new ATOM 0 HD22 ASN A 74 0.076 -15.473 4.594 1.00 1.02 H new ATOM 924 N HIS A 75 1.184 -11.110 -0.370 1.00 0.88 N ATOM 925 CA HIS A 75 1.790 -10.691 -1.630 1.00 0.87 C ATOM 926 C HIS A 75 3.044 -9.842 -1.405 1.00 0.84 C ATOM 927 O HIS A 75 3.328 -9.419 -0.284 1.00 0.82 O ATOM 928 CB HIS A 75 0.775 -9.883 -2.448 1.00 0.83 C ATOM 929 CG HIS A 75 0.524 -10.433 -3.816 1.00 0.89 C ATOM 930 ND1 HIS A 75 -0.623 -10.801 -4.433 1.00 0.94 N flip ATOM 931 CD2 HIS A 75 1.538 -10.662 -4.724 1.00 0.93 C flip ATOM 932 CE1 HIS A 75 -0.286 -11.247 -5.686 1.00 1.00 C flip ATOM 933 NE2 HIS A 75 1.023 -11.153 -5.838 1.00 0.99 N flip ATOM 0 H HIS A 75 0.194 -10.878 -0.289 1.00 0.88 H new ATOM 0 HA HIS A 75 2.082 -11.591 -2.170 1.00 0.87 H new ATOM 0 HB2 HIS A 75 -0.168 -9.846 -1.903 1.00 0.83 H new ATOM 0 HB3 HIS A 75 1.131 -8.857 -2.539 1.00 0.83 H new ATOM 0 HD2 HIS A 75 2.587 -10.470 -4.552 1.00 0.93 H new ATOM 0 HE1 HIS A 75 -0.979 -11.615 -6.428 1.00 1.00 H new ATOM 0 HE2 HIS A 75 1.547 -11.415 -6.673 1.00 0.99 H new ATOM 941 N THR A 76 3.781 -9.600 -2.486 1.00 0.86 N ATOM 942 CA THR A 76 5.004 -8.801 -2.463 1.00 0.86 C ATOM 943 C THR A 76 5.482 -8.762 -3.901 1.00 0.90 C ATOM 944 O THR A 76 5.296 -9.732 -4.628 1.00 0.95 O ATOM 945 CB THR A 76 6.109 -9.451 -1.597 1.00 0.91 C ATOM 946 OG1 THR A 76 5.703 -9.464 -0.224 1.00 0.89 O ATOM 947 CG2 THR A 76 7.416 -8.678 -1.717 1.00 0.92 C ATOM 0 H THR A 76 3.544 -9.956 -3.412 1.00 0.86 H new ATOM 0 HA THR A 76 4.803 -7.817 -2.040 1.00 0.86 H new ATOM 0 HB THR A 76 6.264 -10.470 -1.952 1.00 0.91 H new ATOM 0 HG1 THR A 76 4.886 -8.932 -0.119 1.00 0.89 H new ATOM 0 HG21 THR A 76 8.178 -9.154 -1.099 1.00 0.92 H new ATOM 0 HG22 THR A 76 7.742 -8.674 -2.757 1.00 0.92 H new ATOM 0 HG23 THR A 76 7.264 -7.652 -1.380 1.00 0.92 H new ATOM 955 N PRO A 77 6.091 -7.641 -4.337 1.00 0.88 N ATOM 956 CA PRO A 77 6.588 -7.523 -5.713 1.00 0.94 C ATOM 957 C PRO A 77 7.359 -8.775 -6.123 1.00 1.02 C ATOM 958 O PRO A 77 7.663 -8.985 -7.299 1.00 1.08 O ATOM 959 CB PRO A 77 7.468 -6.283 -5.652 1.00 0.93 C ATOM 960 CG PRO A 77 6.723 -5.424 -4.696 1.00 0.84 C ATOM 961 CD PRO A 77 6.341 -6.395 -3.591 1.00 0.83 C ATOM 0 HA PRO A 77 5.801 -7.432 -6.462 1.00 0.94 H new ATOM 0 HB2 PRO A 77 8.473 -6.513 -5.297 1.00 0.93 H new ATOM 0 HB3 PRO A 77 7.575 -5.810 -6.628 1.00 0.93 H new ATOM 0 HG2 PRO A 77 7.341 -4.608 -4.321 1.00 0.84 H new ATOM 0 HG3 PRO A 77 5.845 -4.973 -5.158 1.00 0.84 H new ATOM 0 HD2 PRO A 77 7.140 -6.513 -2.860 1.00 0.83 H new ATOM 0 HD3 PRO A 77 5.457 -6.063 -3.046 1.00 0.83 H new ATOM 969 N LYS A 78 7.673 -9.593 -5.122 1.00 1.03 N ATOM 970 CA LYS A 78 8.376 -10.851 -5.320 1.00 1.11 C ATOM 971 C LYS A 78 7.480 -11.716 -6.198 1.00 1.14 C ATOM 972 O LYS A 78 7.940 -12.638 -6.871 1.00 1.21 O ATOM 973 CB LYS A 78 8.600 -11.528 -3.963 1.00 1.12 C ATOM 974 CG LYS A 78 9.262 -12.898 -4.021 1.00 1.20 C ATOM 975 CD LYS A 78 9.335 -13.524 -2.632 1.00 1.22 C ATOM 976 CE LYS A 78 9.891 -14.939 -2.681 1.00 1.31 C ATOM 977 NZ LYS A 78 9.875 -15.591 -1.340 1.00 1.33 N ATOM 0 H LYS A 78 7.445 -9.398 -4.147 1.00 1.03 H new ATOM 0 HA LYS A 78 9.349 -10.699 -5.788 1.00 1.11 H new ATOM 0 HB2 LYS A 78 9.213 -10.872 -3.345 1.00 1.12 H new ATOM 0 HB3 LYS A 78 7.637 -11.629 -3.462 1.00 1.12 H new ATOM 0 HG2 LYS A 78 8.700 -13.550 -4.690 1.00 1.20 H new ATOM 0 HG3 LYS A 78 10.266 -12.805 -4.436 1.00 1.20 H new ATOM 0 HD2 LYS A 78 9.963 -12.908 -1.988 1.00 1.22 H new ATOM 0 HD3 LYS A 78 8.340 -13.539 -2.187 1.00 1.22 H new ATOM 0 HE2 LYS A 78 9.305 -15.535 -3.381 1.00 1.31 H new ATOM 0 HE3 LYS A 78 10.913 -14.914 -3.060 1.00 1.31 H new ATOM 0 HZ1 LYS A 78 10.262 -16.553 -1.417 1.00 1.33 H new ATOM 0 HZ2 LYS A 78 10.455 -15.037 -0.678 1.00 1.33 H new ATOM 0 HZ3 LYS A 78 8.897 -15.638 -0.989 1.00 1.33 H new ATOM 991 N GLU A 79 6.190 -11.393 -6.189 1.00 1.09 N ATOM 992 CA GLU A 79 5.195 -12.120 -6.962 1.00 1.13 C ATOM 993 C GLU A 79 4.556 -11.245 -8.039 1.00 1.12 C ATOM 994 O GLU A 79 4.194 -11.736 -9.107 1.00 1.18 O ATOM 995 CB GLU A 79 4.101 -12.643 -6.032 1.00 1.10 C ATOM 996 CG GLU A 79 4.617 -13.400 -4.825 1.00 1.12 C ATOM 997 CD GLU A 79 5.414 -14.628 -5.210 1.00 1.20 C ATOM 998 OE1 GLU A 79 4.873 -15.484 -5.942 1.00 1.25 O ATOM 999 OE2 GLU A 79 6.581 -14.739 -4.777 1.00 1.23 O ATOM 0 H GLU A 79 5.808 -10.620 -5.645 1.00 1.09 H new ATOM 0 HA GLU A 79 5.705 -12.948 -7.455 1.00 1.13 H new ATOM 0 HB2 GLU A 79 3.500 -11.801 -5.688 1.00 1.10 H new ATOM 0 HB3 GLU A 79 3.439 -13.297 -6.600 1.00 1.10 H new ATOM 0 HG2 GLU A 79 5.242 -12.739 -4.225 1.00 1.12 H new ATOM 0 HG3 GLU A 79 3.775 -13.698 -4.200 1.00 1.12 H new ATOM 1006 N LEU A 80 4.419 -9.950 -7.753 1.00 1.06 N ATOM 1007 CA LEU A 80 3.799 -9.007 -8.685 1.00 1.05 C ATOM 1008 C LEU A 80 4.760 -8.355 -9.664 1.00 1.10 C ATOM 1009 O LEU A 80 4.329 -7.715 -10.626 1.00 1.12 O ATOM 1010 CB LEU A 80 3.064 -7.916 -7.911 1.00 0.97 C ATOM 1011 CG LEU A 80 1.810 -8.377 -7.175 1.00 0.94 C ATOM 1012 CD1 LEU A 80 1.224 -7.241 -6.355 1.00 0.85 C ATOM 1013 CD2 LEU A 80 0.808 -8.879 -8.194 1.00 1.00 C ATOM 0 H LEU A 80 4.731 -9.528 -6.878 1.00 1.06 H new ATOM 0 HA LEU A 80 3.111 -9.605 -9.283 1.00 1.05 H new ATOM 0 HB2 LEU A 80 3.752 -7.480 -7.187 1.00 0.97 H new ATOM 0 HB3 LEU A 80 2.788 -7.123 -8.606 1.00 0.97 H new ATOM 0 HG LEU A 80 2.062 -9.183 -6.485 1.00 0.94 H new ATOM 0 HD11 LEU A 80 0.330 -7.589 -5.837 1.00 0.85 H new ATOM 0 HD12 LEU A 80 1.959 -6.904 -5.624 1.00 0.85 H new ATOM 0 HD13 LEU A 80 0.962 -6.414 -7.015 1.00 0.85 H new ATOM 0 HD21 LEU A 80 -0.095 -9.213 -7.683 1.00 1.00 H new ATOM 0 HD22 LEU A 80 0.557 -8.074 -8.885 1.00 1.00 H new ATOM 0 HD23 LEU A 80 1.240 -9.712 -8.749 1.00 1.00 H new ATOM 1025 N GLY A 81 6.056 -8.508 -9.417 1.00 1.11 N ATOM 1026 CA GLY A 81 7.044 -7.915 -10.298 1.00 1.16 C ATOM 1027 C GLY A 81 6.768 -6.443 -10.535 1.00 1.13 C ATOM 1028 O GLY A 81 7.087 -5.896 -11.589 1.00 1.18 O ATOM 0 H GLY A 81 6.438 -9.029 -8.628 1.00 1.11 H new ATOM 0 HA2 GLY A 81 8.037 -8.035 -9.865 1.00 1.16 H new ATOM 0 HA3 GLY A 81 7.046 -8.444 -11.251 1.00 1.16 H new ATOM 1032 N MET A 82 6.166 -5.800 -9.544 1.00 1.05 N ATOM 1033 CA MET A 82 5.850 -4.389 -9.650 1.00 1.02 C ATOM 1034 C MET A 82 7.129 -3.571 -9.784 1.00 1.05 C ATOM 1035 O MET A 82 7.969 -3.578 -8.886 1.00 1.02 O ATOM 1036 CB MET A 82 5.080 -3.925 -8.410 1.00 0.93 C ATOM 1037 CG MET A 82 3.800 -4.700 -8.143 1.00 0.90 C ATOM 1038 SD MET A 82 2.802 -3.981 -6.815 1.00 0.80 S ATOM 1039 CE MET A 82 3.438 -4.848 -5.385 1.00 0.76 C ATOM 0 H MET A 82 5.889 -6.233 -8.663 1.00 1.05 H new ATOM 0 HA MET A 82 5.232 -4.240 -10.536 1.00 1.02 H new ATOM 0 HB2 MET A 82 5.731 -4.010 -7.540 1.00 0.93 H new ATOM 0 HB3 MET A 82 4.835 -2.869 -8.523 1.00 0.93 H new ATOM 0 HG2 MET A 82 3.207 -4.737 -9.057 1.00 0.90 H new ATOM 0 HG3 MET A 82 4.052 -5.729 -7.885 1.00 0.90 H new ATOM 0 HE1 MET A 82 2.610 -5.148 -4.743 1.00 0.76 H new ATOM 0 HE2 MET A 82 3.984 -5.734 -5.710 1.00 0.76 H new ATOM 0 HE3 MET A 82 4.108 -4.192 -4.830 1.00 0.76 H new ATOM 1049 N GLU A 83 7.279 -2.875 -10.909 1.00 1.11 N ATOM 1050 CA GLU A 83 8.454 -2.036 -11.130 1.00 1.14 C ATOM 1051 C GLU A 83 8.310 -0.798 -10.250 1.00 1.08 C ATOM 1052 O GLU A 83 7.668 -0.847 -9.202 1.00 1.01 O ATOM 1053 CB GLU A 83 8.544 -1.631 -12.600 1.00 1.23 C ATOM 1054 CG GLU A 83 9.751 -2.247 -13.374 1.00 1.31 C ATOM 1055 CD GLU A 83 9.789 -1.883 -14.864 1.00 1.40 C ATOM 1056 OE1 GLU A 83 9.213 -2.640 -15.684 1.00 1.44 O ATOM 1057 OE2 GLU A 83 10.424 -0.858 -15.218 1.00 1.43 O ATOM 0 H GLU A 83 6.607 -2.875 -11.676 1.00 1.11 H new ATOM 0 HA GLU A 83 9.364 -2.580 -10.876 1.00 1.14 H new ATOM 0 HB2 GLU A 83 7.621 -1.924 -13.101 1.00 1.23 H new ATOM 0 HB3 GLU A 83 8.608 -0.545 -12.660 1.00 1.23 H new ATOM 0 HG2 GLU A 83 10.677 -1.914 -12.906 1.00 1.31 H new ATOM 0 HG3 GLU A 83 9.716 -3.332 -13.276 1.00 1.31 H new ATOM 1064 N GLU A 84 8.913 0.311 -10.662 1.00 1.12 N ATOM 1065 CA GLU A 84 8.798 1.539 -9.887 1.00 1.08 C ATOM 1066 C GLU A 84 7.664 2.332 -10.516 1.00 1.09 C ATOM 1067 O GLU A 84 7.199 1.993 -11.607 1.00 1.14 O ATOM 1068 CB GLU A 84 10.089 2.365 -9.953 1.00 1.14 C ATOM 1069 CG GLU A 84 11.379 1.592 -9.698 1.00 1.17 C ATOM 1070 CD GLU A 84 11.941 0.946 -10.959 1.00 1.25 C ATOM 1071 OE1 GLU A 84 12.235 1.684 -11.925 1.00 1.31 O ATOM 1072 OE2 GLU A 84 12.093 -0.294 -10.982 1.00 1.25 O ATOM 0 H GLU A 84 9.475 0.386 -11.510 1.00 1.12 H new ATOM 0 HA GLU A 84 8.613 1.309 -8.838 1.00 1.08 H new ATOM 0 HB2 GLU A 84 10.153 2.829 -10.937 1.00 1.14 H new ATOM 0 HB3 GLU A 84 10.020 3.173 -9.224 1.00 1.14 H new ATOM 0 HG2 GLU A 84 12.125 2.267 -9.278 1.00 1.17 H new ATOM 0 HG3 GLU A 84 11.193 0.820 -8.952 1.00 1.17 H new ATOM 1079 N GLU A 85 7.211 3.376 -9.831 1.00 1.05 N ATOM 1080 CA GLU A 85 6.138 4.228 -10.341 1.00 1.07 C ATOM 1081 C GLU A 85 4.788 3.514 -10.422 1.00 1.04 C ATOM 1082 O GLU A 85 3.788 4.110 -10.821 1.00 1.06 O ATOM 1083 CB GLU A 85 6.518 4.766 -11.727 1.00 1.17 C ATOM 1084 CG GLU A 85 5.547 5.782 -12.306 1.00 1.21 C ATOM 1085 CD GLU A 85 5.507 7.064 -11.503 1.00 1.19 C ATOM 1086 OE1 GLU A 85 6.547 7.752 -11.437 1.00 1.22 O ATOM 1087 OE2 GLU A 85 4.438 7.380 -10.938 1.00 1.14 O ATOM 0 H GLU A 85 7.570 3.655 -8.918 1.00 1.05 H new ATOM 0 HA GLU A 85 6.022 5.046 -9.630 1.00 1.07 H new ATOM 0 HB2 GLU A 85 7.506 5.223 -11.665 1.00 1.17 H new ATOM 0 HB3 GLU A 85 6.598 3.926 -12.418 1.00 1.17 H new ATOM 0 HG2 GLU A 85 5.832 6.009 -13.333 1.00 1.21 H new ATOM 0 HG3 GLU A 85 4.548 5.347 -12.341 1.00 1.21 H new ATOM 1094 N ASP A 86 4.758 2.240 -10.045 1.00 1.00 N ATOM 1095 CA ASP A 86 3.520 1.469 -10.081 1.00 0.97 C ATOM 1096 C ASP A 86 2.378 2.204 -9.405 1.00 0.92 C ATOM 1097 O ASP A 86 2.567 3.266 -8.812 1.00 0.90 O ATOM 1098 CB ASP A 86 3.710 0.114 -9.401 1.00 0.93 C ATOM 1099 CG ASP A 86 3.949 -0.999 -10.389 1.00 1.00 C ATOM 1100 OD1 ASP A 86 3.082 -1.209 -11.263 1.00 1.05 O ATOM 1101 OD2 ASP A 86 5.000 -1.667 -10.295 1.00 1.01 O ATOM 0 H ASP A 86 5.571 1.722 -9.713 1.00 1.00 H new ATOM 0 HA ASP A 86 3.267 1.324 -11.131 1.00 0.97 H new ATOM 0 HB2 ASP A 86 4.553 0.172 -8.713 1.00 0.93 H new ATOM 0 HB3 ASP A 86 2.827 -0.117 -8.805 1.00 0.93 H new ATOM 1106 N VAL A 87 1.186 1.623 -9.496 1.00 0.92 N ATOM 1107 CA VAL A 87 0.004 2.216 -8.893 1.00 0.88 C ATOM 1108 C VAL A 87 -0.857 1.154 -8.235 1.00 0.83 C ATOM 1109 O VAL A 87 -0.912 0.014 -8.691 1.00 0.86 O ATOM 1110 CB VAL A 87 -0.852 2.953 -9.949 1.00 0.97 C ATOM 1111 CG1 VAL A 87 -2.159 3.420 -9.331 1.00 0.94 C ATOM 1112 CG2 VAL A 87 -0.082 4.134 -10.510 1.00 1.02 C ATOM 0 H VAL A 87 1.016 0.742 -9.982 1.00 0.92 H new ATOM 0 HA VAL A 87 0.351 2.928 -8.144 1.00 0.88 H new ATOM 0 HB VAL A 87 -1.079 2.264 -10.763 1.00 0.97 H new ATOM 0 HG11 VAL A 87 -2.753 3.938 -10.084 1.00 0.94 H new ATOM 0 HG12 VAL A 87 -2.714 2.559 -8.960 1.00 0.94 H new ATOM 0 HG13 VAL A 87 -1.949 4.099 -8.505 1.00 0.94 H new ATOM 0 HG21 VAL A 87 -0.693 4.647 -11.253 1.00 1.02 H new ATOM 0 HG22 VAL A 87 0.164 4.824 -9.703 1.00 1.02 H new ATOM 0 HG23 VAL A 87 0.837 3.780 -10.978 1.00 1.02 H new ATOM 1122 N ILE A 88 -1.512 1.531 -7.143 1.00 0.76 N ATOM 1123 CA ILE A 88 -2.407 0.633 -6.435 1.00 0.72 C ATOM 1124 C ILE A 88 -3.704 1.386 -6.200 1.00 0.73 C ATOM 1125 O ILE A 88 -3.692 2.569 -5.857 1.00 0.72 O ATOM 1126 CB ILE A 88 -1.850 0.180 -5.064 1.00 0.62 C ATOM 1127 CG1 ILE A 88 -0.616 -0.702 -5.254 1.00 0.63 C ATOM 1128 CG2 ILE A 88 -2.908 -0.621 -4.318 1.00 0.60 C ATOM 1129 CD1 ILE A 88 -0.085 -1.304 -3.959 1.00 0.56 C ATOM 0 H ILE A 88 -1.437 2.460 -6.729 1.00 0.76 H new ATOM 0 HA ILE A 88 -2.540 -0.264 -7.039 1.00 0.72 H new ATOM 0 HB ILE A 88 -1.579 1.068 -4.494 1.00 0.62 H new ATOM 0 HG12 ILE A 88 -0.860 -1.509 -5.945 1.00 0.63 H new ATOM 0 HG13 ILE A 88 0.173 -0.111 -5.720 1.00 0.63 H new ATOM 0 HG21 ILE A 88 -2.511 -0.938 -3.353 1.00 0.60 H new ATOM 0 HG22 ILE A 88 -3.791 -0.001 -4.162 1.00 0.60 H new ATOM 0 HG23 ILE A 88 -3.180 -1.499 -4.904 1.00 0.60 H new ATOM 0 HD11 ILE A 88 0.790 -1.917 -4.175 1.00 0.56 H new ATOM 0 HD12 ILE A 88 0.192 -0.504 -3.273 1.00 0.56 H new ATOM 0 HD13 ILE A 88 -0.857 -1.923 -3.502 1.00 0.56 H new ATOM 1141 N GLU A 89 -4.820 0.695 -6.405 1.00 0.77 N ATOM 1142 CA GLU A 89 -6.133 1.285 -6.208 1.00 0.80 C ATOM 1143 C GLU A 89 -6.724 0.743 -4.917 1.00 0.74 C ATOM 1144 O GLU A 89 -6.542 -0.429 -4.592 1.00 0.72 O ATOM 1145 CB GLU A 89 -7.063 0.927 -7.371 1.00 0.90 C ATOM 1146 CG GLU A 89 -7.544 2.115 -8.191 1.00 0.98 C ATOM 1147 CD GLU A 89 -6.514 2.590 -9.200 1.00 1.02 C ATOM 1148 OE1 GLU A 89 -6.172 1.797 -10.107 1.00 1.06 O ATOM 1149 OE2 GLU A 89 -6.048 3.746 -9.086 1.00 1.01 O ATOM 0 H GLU A 89 -4.838 -0.279 -6.709 1.00 0.77 H new ATOM 0 HA GLU A 89 -6.032 2.369 -6.159 1.00 0.80 H new ATOM 0 HB2 GLU A 89 -6.544 0.233 -8.032 1.00 0.90 H new ATOM 0 HB3 GLU A 89 -7.932 0.401 -6.975 1.00 0.90 H new ATOM 0 HG2 GLU A 89 -8.460 1.842 -8.715 1.00 0.98 H new ATOM 0 HG3 GLU A 89 -7.794 2.937 -7.520 1.00 0.98 H new ATOM 1156 N VAL A 90 -7.416 1.599 -4.178 1.00 0.73 N ATOM 1157 CA VAL A 90 -8.051 1.175 -2.938 1.00 0.69 C ATOM 1158 C VAL A 90 -9.531 1.466 -3.099 1.00 0.77 C ATOM 1159 O VAL A 90 -9.912 2.541 -3.564 1.00 0.82 O ATOM 1160 CB VAL A 90 -7.533 1.955 -1.706 1.00 0.61 C ATOM 1161 CG1 VAL A 90 -8.054 1.314 -0.424 1.00 0.59 C ATOM 1162 CG2 VAL A 90 -6.022 1.983 -1.702 1.00 0.54 C ATOM 0 H VAL A 90 -7.551 2.582 -4.412 1.00 0.73 H new ATOM 0 HA VAL A 90 -7.832 0.121 -2.766 1.00 0.69 H new ATOM 0 HB VAL A 90 -7.899 2.980 -1.759 1.00 0.61 H new ATOM 0 HG11 VAL A 90 -7.684 1.870 0.437 1.00 0.59 H new ATOM 0 HG12 VAL A 90 -9.144 1.331 -0.426 1.00 0.59 H new ATOM 0 HG13 VAL A 90 -7.707 0.282 -0.366 1.00 0.59 H new ATOM 0 HG21 VAL A 90 -5.671 2.535 -0.830 1.00 0.54 H new ATOM 0 HG22 VAL A 90 -5.639 0.963 -1.664 1.00 0.54 H new ATOM 0 HG23 VAL A 90 -5.665 2.471 -2.609 1.00 0.54 H new ATOM 1172 N TYR A 91 -10.366 0.503 -2.734 1.00 0.80 N ATOM 1173 CA TYR A 91 -11.797 0.697 -2.841 1.00 0.88 C ATOM 1174 C TYR A 91 -12.449 0.423 -1.502 1.00 0.87 C ATOM 1175 O TYR A 91 -12.085 -0.526 -0.812 1.00 0.83 O ATOM 1176 CB TYR A 91 -12.395 -0.235 -3.892 1.00 0.96 C ATOM 1177 CG TYR A 91 -11.917 0.028 -5.299 1.00 1.00 C ATOM 1178 CD1 TYR A 91 -10.651 -0.381 -5.717 1.00 0.96 C ATOM 1179 CD2 TYR A 91 -12.736 0.686 -6.217 1.00 1.08 C ATOM 1180 CE1 TYR A 91 -10.211 -0.144 -7.020 1.00 1.01 C ATOM 1181 CE2 TYR A 91 -12.304 0.928 -7.523 1.00 1.13 C ATOM 1182 CZ TYR A 91 -11.042 0.512 -7.919 1.00 1.10 C ATOM 1183 OH TYR A 91 -10.609 0.750 -9.207 1.00 1.15 O ATOM 0 H TYR A 91 -10.079 -0.405 -2.367 1.00 0.80 H new ATOM 0 HA TYR A 91 -11.982 1.728 -3.142 1.00 0.88 H new ATOM 0 HB2 TYR A 91 -12.156 -1.265 -3.626 1.00 0.96 H new ATOM 0 HB3 TYR A 91 -13.481 -0.143 -3.866 1.00 0.96 H new ATOM 0 HD1 TYR A 91 -10.000 -0.890 -5.021 1.00 0.96 H new ATOM 0 HD2 TYR A 91 -13.719 1.013 -5.913 1.00 1.08 H new ATOM 0 HE1 TYR A 91 -9.228 -0.469 -7.328 1.00 1.01 H new ATOM 0 HE2 TYR A 91 -12.951 1.437 -8.222 1.00 1.13 H new ATOM 0 HH TYR A 91 -11.311 1.217 -9.707 1.00 1.15 H new ATOM 1193 N GLN A 92 -13.397 1.276 -1.133 1.00 0.91 N ATOM 1194 CA GLN A 92 -14.129 1.115 0.114 1.00 0.92 C ATOM 1195 C GLN A 92 -14.791 -0.255 0.006 1.00 0.97 C ATOM 1196 O GLN A 92 -15.347 -0.598 -1.043 1.00 1.03 O ATOM 1197 CB GLN A 92 -15.173 2.230 0.241 1.00 0.98 C ATOM 1198 CG GLN A 92 -16.225 2.048 1.332 1.00 1.02 C ATOM 1199 CD GLN A 92 -15.653 2.005 2.735 1.00 0.97 C ATOM 1200 OE1 GLN A 92 -14.618 2.613 3.020 1.00 0.91 O ATOM 1201 NE2 GLN A 92 -16.341 1.299 3.630 1.00 1.01 N ATOM 0 H GLN A 92 -13.676 2.088 -1.683 1.00 0.91 H new ATOM 0 HA GLN A 92 -13.491 1.178 0.995 1.00 0.92 H new ATOM 0 HB2 GLN A 92 -14.651 3.169 0.422 1.00 0.98 H new ATOM 0 HB3 GLN A 92 -15.686 2.330 -0.716 1.00 0.98 H new ATOM 0 HG2 GLN A 92 -16.945 2.864 1.269 1.00 1.02 H new ATOM 0 HG3 GLN A 92 -16.772 1.124 1.145 1.00 1.02 H new ATOM 0 HE21 GLN A 92 -17.192 0.812 3.350 1.00 1.01 H new ATOM 0 HE22 GLN A 92 -16.017 1.245 4.596 1.00 1.01 H new ATOM 1210 N GLU A 93 -14.712 -1.052 1.067 1.00 0.95 N ATOM 1211 CA GLU A 93 -15.308 -2.377 1.022 1.00 1.00 C ATOM 1212 C GLU A 93 -16.808 -2.284 1.248 1.00 1.09 C ATOM 1213 O GLU A 93 -17.288 -1.481 2.052 1.00 1.10 O ATOM 1214 CB GLU A 93 -14.670 -3.307 2.059 1.00 0.97 C ATOM 1215 CG GLU A 93 -14.923 -4.784 1.764 1.00 1.02 C ATOM 1216 CD GLU A 93 -14.394 -5.209 0.396 1.00 1.02 C ATOM 1217 OE1 GLU A 93 -13.173 -5.465 0.277 1.00 0.96 O ATOM 1218 OE2 GLU A 93 -15.203 -5.274 -0.560 1.00 1.08 O ATOM 0 H GLU A 93 -14.253 -0.810 1.945 1.00 0.95 H new ATOM 0 HA GLU A 93 -15.123 -2.799 0.034 1.00 1.00 H new ATOM 0 HB2 GLU A 93 -13.596 -3.126 2.090 1.00 0.97 H new ATOM 0 HB3 GLU A 93 -15.063 -3.066 3.047 1.00 0.97 H new ATOM 0 HG2 GLU A 93 -14.451 -5.391 2.537 1.00 1.02 H new ATOM 0 HG3 GLU A 93 -15.994 -4.982 1.813 1.00 1.02 H new ATOM 1225 N GLN A 94 -17.539 -3.128 0.525 1.00 1.16 N ATOM 1226 CA GLN A 94 -18.991 -3.150 0.584 1.00 1.25 C ATOM 1227 C GLN A 94 -19.490 -4.545 0.245 1.00 1.31 C ATOM 1228 O GLN A 94 -18.710 -5.405 -0.166 1.00 1.28 O ATOM 1229 CB GLN A 94 -19.527 -2.175 -0.447 1.00 1.29 C ATOM 1230 CG GLN A 94 -19.096 -2.560 -1.851 1.00 1.30 C ATOM 1231 CD GLN A 94 -19.378 -1.488 -2.864 1.00 1.33 C ATOM 1232 OE1 GLN A 94 -18.770 -0.413 -2.839 1.00 1.29 O ATOM 1233 NE2 GLN A 94 -20.305 -1.768 -3.772 1.00 1.42 N ATOM 0 H GLN A 94 -17.139 -3.813 -0.116 1.00 1.16 H new ATOM 0 HA GLN A 94 -19.327 -2.875 1.584 1.00 1.25 H new ATOM 0 HB2 GLN A 94 -20.615 -2.148 -0.393 1.00 1.29 H new ATOM 0 HB3 GLN A 94 -19.172 -1.170 -0.219 1.00 1.29 H new ATOM 0 HG2 GLN A 94 -18.028 -2.780 -1.850 1.00 1.30 H new ATOM 0 HG3 GLN A 94 -19.610 -3.475 -2.145 1.00 1.30 H new ATOM 0 HE21 GLN A 94 -20.781 -2.670 -3.753 1.00 1.42 H new ATOM 0 HE22 GLN A 94 -20.541 -1.081 -4.488 1.00 1.42 H new ATOM 1242 N THR A 95 -20.798 -4.746 0.402 1.00 1.39 N ATOM 1243 CA THR A 95 -21.455 -6.018 0.107 1.00 1.45 C ATOM 1244 C THR A 95 -22.856 -5.716 -0.417 1.00 1.54 C ATOM 1245 O THR A 95 -23.339 -4.591 -0.293 1.00 1.55 O ATOM 1246 CB THR A 95 -21.596 -6.895 1.367 1.00 1.47 C ATOM 1247 OG1 THR A 95 -22.438 -6.230 2.319 1.00 1.49 O ATOM 1248 CG2 THR A 95 -20.235 -7.154 1.998 1.00 1.39 C ATOM 0 H THR A 95 -21.436 -4.025 0.740 1.00 1.39 H new ATOM 0 HA THR A 95 -20.850 -6.557 -0.622 1.00 1.45 H new ATOM 0 HB THR A 95 -22.037 -7.849 1.078 1.00 1.47 H new ATOM 0 HG1 THR A 95 -22.530 -6.787 3.120 1.00 1.49 H new ATOM 0 HG21 THR A 95 -20.358 -7.775 2.886 1.00 1.39 H new ATOM 0 HG22 THR A 95 -19.594 -7.668 1.282 1.00 1.39 H new ATOM 0 HG23 THR A 95 -19.778 -6.205 2.279 1.00 1.39 H new ATOM 1256 N GLY A 96 -23.506 -6.719 -1.001 1.00 1.61 N ATOM 1257 CA GLY A 96 -24.850 -6.515 -1.518 1.00 1.70 C ATOM 1258 C GLY A 96 -25.845 -6.238 -0.406 1.00 1.74 C ATOM 1259 O GLY A 96 -25.459 -5.997 0.737 1.00 1.69 O ATOM 0 H GLY A 96 -23.132 -7.660 -1.125 1.00 1.61 H new ATOM 0 HA2 GLY A 96 -24.847 -5.681 -2.219 1.00 1.70 H new ATOM 0 HA3 GLY A 96 -25.163 -7.398 -2.075 1.00 1.70 H new ATOM 1263 N GLY A 97 -27.128 -6.272 -0.740 1.00 1.82 N ATOM 1264 CA GLY A 97 -28.193 -6.031 0.235 1.00 1.87 C ATOM 1265 C GLY A 97 -29.472 -6.725 -0.224 1.00 1.97 C ATOM 1266 O GLY A 97 -29.522 -7.277 -1.327 1.00 2.00 O ATOM 0 H GLY A 97 -27.462 -6.465 -1.684 1.00 1.82 H new ATOM 0 HA2 GLY A 97 -27.895 -6.405 1.214 1.00 1.87 H new ATOM 0 HA3 GLY A 97 -28.366 -4.960 0.342 1.00 1.87 H new