USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 467 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 5 SER OG : rot 78:sc= 0.765 USER MOD Set 1.2: A 15 LYS NZ :NH3+ 143:sc= 1.15 (180deg=-0.0765) USER MOD Single : A 1 ARG N :NH3+ -165:sc= 1.25 (180deg=1.14) USER MOD Single : A 4 TYR OH : rot -51:sc= 2.15 USER MOD Single : A 6 HIS : no HE2:sc= -1.47 K(o=-1.5,f=-4.6!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot -72:sc= 1.35 USER MOD Single : A 14 THR OG1 : rot -71:sc= 0.851 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 0.604 K(o=0.6,f=-3.2!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0526 USER MOD Single : A 23 TYR OH : rot 1:sc= 1.06 USER MOD Single : A 24 LYS NZ :NH3+ 159:sc= 0.804 (180deg=0.513) USER MOD Single : A 25 MET CE :methyl 178:sc= 0 (180deg=-0.00754) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.0792 USER MOD Single : A 30 HIS : no HE2:sc= -0.824 K(o=-0.82,f=-3.1!) USER MOD Single : A 33 TYR OH : rot -28:sc= 1.12 USER MOD Single : A 35 SER OG : rot -130:sc= 0.405 USER MOD Single : A 43 THR OG1 : rot 40:sc= 0.0504 USER MOD Single : A 45 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 0.933 K(o=0.93,f=-7.3!) USER MOD Single : A 50 THR OG1 : rot 160:sc= 1.08 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 ASN : amide:sc= 1.19 K(o=1.2,f=-9.2!) USER MOD Single : A 60 LYS NZ :NH3+ -159:sc= 0.476 (180deg=-1.07!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 13.491 3.219 -0.475 1.00 0.00 N ATOM 2 CA ARG A 1 12.445 2.938 0.526 1.00 0.00 C ATOM 3 C ARG A 1 11.660 1.699 0.088 1.00 0.00 C ATOM 4 O ARG A 1 11.025 1.744 -0.957 1.00 0.00 O ATOM 5 CB ARG A 1 11.557 4.185 0.682 1.00 0.00 C ATOM 6 CG ARG A 1 10.164 3.984 1.298 1.00 0.00 C ATOM 7 CD ARG A 1 10.107 3.169 2.592 1.00 0.00 C ATOM 8 NE ARG A 1 11.345 3.247 3.375 1.00 0.00 N ATOM 9 CZ ARG A 1 11.736 4.275 4.137 1.00 0.00 C ATOM 10 NH1 ARG A 1 11.028 5.407 4.157 1.00 0.00 N ATOM 11 NH2 ARG A 1 12.838 4.150 4.884 1.00 0.00 N ATOM 0 H1 ARG A 1 14.183 3.886 -0.077 1.00 0.00 H new ATOM 0 H2 ARG A 1 13.972 2.334 -0.732 1.00 0.00 H new ATOM 0 H3 ARG A 1 13.057 3.636 -1.323 1.00 0.00 H new ATOM 0 HA ARG A 1 12.876 2.721 1.503 1.00 0.00 H new ATOM 0 HB2 ARG A 1 12.096 4.908 1.294 1.00 0.00 H new ATOM 0 HB3 ARG A 1 11.429 4.634 -0.303 1.00 0.00 H new ATOM 0 HG2 ARG A 1 9.731 4.965 1.492 1.00 0.00 H new ATOM 0 HG3 ARG A 1 9.530 3.496 0.558 1.00 0.00 H new ATOM 0 HD2 ARG A 1 9.276 3.523 3.201 1.00 0.00 H new ATOM 0 HD3 ARG A 1 9.903 2.126 2.349 1.00 0.00 H new ATOM 0 HE ARG A 1 11.968 2.440 3.335 1.00 0.00 H new ATOM 0 HH11 ARG A 1 10.185 5.491 3.590 1.00 0.00 H new ATOM 0 HH12 ARG A 1 11.331 6.188 4.740 1.00 0.00 H new ATOM 0 HH21 ARG A 1 13.369 3.279 4.868 1.00 0.00 H new ATOM 0 HH22 ARG A 1 13.148 4.926 5.470 1.00 0.00 H new ATOM 27 N ILE A 2 11.719 0.583 0.818 1.00 0.00 N ATOM 28 CA ILE A 2 11.037 -0.640 0.394 1.00 0.00 C ATOM 29 C ILE A 2 9.556 -0.537 0.726 1.00 0.00 C ATOM 30 O ILE A 2 9.214 -0.265 1.873 1.00 0.00 O ATOM 31 CB ILE A 2 11.631 -1.869 1.110 1.00 0.00 C ATOM 32 CG1 ILE A 2 13.139 -2.018 0.852 1.00 0.00 C ATOM 33 CG2 ILE A 2 10.891 -3.148 0.683 1.00 0.00 C ATOM 34 CD1 ILE A 2 13.483 -2.117 -0.633 1.00 0.00 C ATOM 0 H ILE A 2 12.228 0.501 1.698 1.00 0.00 H new ATOM 0 HA ILE A 2 11.172 -0.758 -0.681 1.00 0.00 H new ATOM 0 HB ILE A 2 11.496 -1.715 2.181 1.00 0.00 H new ATOM 0 HG12 ILE A 2 13.662 -1.165 1.284 1.00 0.00 H new ATOM 0 HG13 ILE A 2 13.503 -2.909 1.364 1.00 0.00 H new ATOM 0 HG21 ILE A 2 11.322 -4.007 1.197 1.00 0.00 H new ATOM 0 HG22 ILE A 2 9.836 -3.062 0.943 1.00 0.00 H new ATOM 0 HG23 ILE A 2 10.990 -3.283 -0.394 1.00 0.00 H new ATOM 0 HD11 ILE A 2 14.562 -2.220 -0.750 1.00 0.00 H new ATOM 0 HD12 ILE A 2 12.986 -2.986 -1.064 1.00 0.00 H new ATOM 0 HD13 ILE A 2 13.147 -1.215 -1.145 1.00 0.00 H new ATOM 46 N CYS A 3 8.688 -0.780 -0.258 1.00 0.00 N ATOM 47 CA CYS A 3 7.246 -0.752 -0.082 1.00 0.00 C ATOM 48 C CYS A 3 6.660 -2.027 -0.681 1.00 0.00 C ATOM 49 O CYS A 3 7.131 -2.493 -1.718 1.00 0.00 O ATOM 50 CB CYS A 3 6.645 0.459 -0.809 1.00 0.00 C ATOM 51 SG CYS A 3 7.191 2.099 -0.269 1.00 0.00 S ATOM 0 H CYS A 3 8.977 -1.004 -1.210 1.00 0.00 H new ATOM 0 HA CYS A 3 7.013 -0.681 0.980 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.868 0.361 -1.871 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.561 0.412 -0.705 1.00 0.00 H new ATOM 56 N TYR A 4 5.644 -2.605 -0.038 1.00 0.00 N ATOM 57 CA TYR A 4 4.936 -3.757 -0.572 1.00 0.00 C ATOM 58 C TYR A 4 3.956 -3.261 -1.632 1.00 0.00 C ATOM 59 O TYR A 4 3.744 -2.048 -1.741 1.00 0.00 O ATOM 60 CB TYR A 4 4.148 -4.445 0.547 1.00 0.00 C ATOM 61 CG TYR A 4 4.934 -5.321 1.497 1.00 0.00 C ATOM 62 CD1 TYR A 4 5.192 -6.658 1.143 1.00 0.00 C ATOM 63 CD2 TYR A 4 5.170 -4.891 2.816 1.00 0.00 C ATOM 64 CE1 TYR A 4 5.730 -7.546 2.088 1.00 0.00 C ATOM 65 CE2 TYR A 4 5.635 -5.802 3.779 1.00 0.00 C ATOM 66 CZ TYR A 4 5.917 -7.128 3.414 1.00 0.00 C ATOM 67 OH TYR A 4 6.263 -8.041 4.366 1.00 0.00 O ATOM 0 H TYR A 4 5.294 -2.285 0.865 1.00 0.00 H new ATOM 0 HA TYR A 4 5.646 -4.465 -1.000 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.646 -3.674 1.132 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.369 -5.055 0.089 1.00 0.00 H new ATOM 0 HD1 TYR A 4 4.976 -7.002 0.142 1.00 0.00 H new ATOM 0 HD2 TYR A 4 4.994 -3.861 3.088 1.00 0.00 H new ATOM 0 HE1 TYR A 4 6.000 -8.550 1.794 1.00 0.00 H new ATOM 0 HE2 TYR A 4 5.776 -5.482 4.801 1.00 0.00 H new ATOM 0 HH TYR A 4 5.650 -8.805 4.325 1.00 0.00 H new ATOM 77 N SER A 5 3.354 -4.169 -2.414 1.00 0.00 N ATOM 78 CA SER A 5 2.361 -3.775 -3.405 1.00 0.00 C ATOM 79 C SER A 5 1.216 -4.777 -3.616 1.00 0.00 C ATOM 80 O SER A 5 0.089 -4.332 -3.840 1.00 0.00 O ATOM 81 CB SER A 5 3.053 -3.413 -4.721 1.00 0.00 C ATOM 82 OG SER A 5 3.983 -2.371 -4.498 1.00 0.00 O ATOM 0 H SER A 5 3.540 -5.171 -2.375 1.00 0.00 H new ATOM 0 HA SER A 5 1.863 -2.895 -2.998 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.562 -4.287 -5.128 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.313 -3.102 -5.459 1.00 0.00 H new ATOM 0 HG SER A 5 4.794 -2.738 -4.088 1.00 0.00 H new ATOM 88 N HIS A 6 1.455 -6.095 -3.557 1.00 0.00 N ATOM 89 CA HIS A 6 0.387 -7.060 -3.847 1.00 0.00 C ATOM 90 C HIS A 6 -0.694 -7.141 -2.752 1.00 0.00 C ATOM 91 O HIS A 6 -0.746 -6.342 -1.818 1.00 0.00 O ATOM 92 CB HIS A 6 0.979 -8.441 -4.195 1.00 0.00 C ATOM 93 CG HIS A 6 1.327 -9.356 -3.052 1.00 0.00 C ATOM 94 ND1 HIS A 6 0.590 -10.502 -2.795 1.00 0.00 N ATOM 95 CD2 HIS A 6 2.406 -9.423 -2.204 1.00 0.00 C ATOM 96 CE1 HIS A 6 1.199 -11.162 -1.802 1.00 0.00 C ATOM 97 NE2 HIS A 6 2.324 -10.569 -1.418 1.00 0.00 N ATOM 0 H HIS A 6 2.356 -6.509 -3.317 1.00 0.00 H new ATOM 0 HA HIS A 6 -0.140 -6.686 -4.725 1.00 0.00 H new ATOM 0 HB2 HIS A 6 0.267 -8.960 -4.837 1.00 0.00 H new ATOM 0 HB3 HIS A 6 1.882 -8.281 -4.785 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -0.262 -10.790 -3.276 1.00 0.00 H new ATOM 0 HD2 HIS A 6 3.201 -8.694 -2.155 1.00 0.00 H new ATOM 0 HE1 HIS A 6 0.819 -12.073 -1.363 1.00 0.00 H new ATOM 105 N LYS A 7 -1.567 -8.147 -2.884 1.00 0.00 N ATOM 106 CA LYS A 7 -2.726 -8.386 -2.028 1.00 0.00 C ATOM 107 C LYS A 7 -2.402 -8.742 -0.570 1.00 0.00 C ATOM 108 O LYS A 7 -3.331 -8.877 0.229 1.00 0.00 O ATOM 109 CB LYS A 7 -3.588 -9.493 -2.656 1.00 0.00 C ATOM 110 CG LYS A 7 -2.862 -10.846 -2.766 1.00 0.00 C ATOM 111 CD LYS A 7 -3.749 -12.014 -2.317 1.00 0.00 C ATOM 112 CE LYS A 7 -3.799 -12.114 -0.785 1.00 0.00 C ATOM 113 NZ LYS A 7 -4.681 -13.210 -0.349 1.00 0.00 N ATOM 0 H LYS A 7 -1.477 -8.844 -3.623 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.260 -7.437 -1.974 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.492 -9.622 -2.060 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.904 -9.177 -3.650 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.548 -11.006 -3.797 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.958 -10.823 -2.157 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.757 -11.880 -2.709 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.366 -12.946 -2.733 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.794 -12.277 -0.396 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.153 -11.171 -0.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.694 -13.252 0.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.645 -13.041 -0.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.327 -14.112 -0.728 1.00 0.00 H new ATOM 127 N ALA A 8 -1.131 -8.913 -0.197 1.00 0.00 N ATOM 128 CA ALA A 8 -0.761 -9.218 1.176 1.00 0.00 C ATOM 129 C ALA A 8 0.684 -8.803 1.422 1.00 0.00 C ATOM 130 O ALA A 8 1.427 -8.508 0.489 1.00 0.00 O ATOM 131 CB ALA A 8 -0.948 -10.714 1.449 1.00 0.00 C ATOM 0 H ALA A 8 -0.340 -8.843 -0.837 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.405 -8.661 1.857 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.669 -10.934 2.479 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.992 -10.985 1.290 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.317 -11.289 0.772 1.00 0.00 H new ATOM 137 N SER A 9 1.093 -8.844 2.686 1.00 0.00 N ATOM 138 CA SER A 9 2.422 -8.492 3.162 1.00 0.00 C ATOM 139 C SER A 9 3.441 -9.620 2.941 1.00 0.00 C ATOM 140 O SER A 9 4.297 -9.860 3.795 1.00 0.00 O ATOM 141 CB SER A 9 2.289 -8.096 4.646 1.00 0.00 C ATOM 142 OG SER A 9 0.939 -8.149 5.079 1.00 0.00 O ATOM 0 H SER A 9 0.474 -9.138 3.442 1.00 0.00 H new ATOM 0 HA SER A 9 2.815 -7.652 2.588 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.895 -8.764 5.258 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.680 -7.089 4.791 1.00 0.00 H new ATOM 0 HG SER A 9 0.441 -7.400 4.690 1.00 0.00 H new ATOM 148 N LEU A 10 3.394 -10.288 1.787 1.00 0.00 N ATOM 149 CA LEU A 10 4.290 -11.393 1.456 1.00 0.00 C ATOM 150 C LEU A 10 5.207 -10.955 0.308 1.00 0.00 C ATOM 151 O LEU A 10 4.940 -9.940 -0.335 1.00 0.00 O ATOM 152 CB LEU A 10 3.447 -12.629 1.090 1.00 0.00 C ATOM 153 CG LEU A 10 2.443 -13.045 2.180 1.00 0.00 C ATOM 154 CD1 LEU A 10 1.597 -14.215 1.664 1.00 0.00 C ATOM 155 CD2 LEU A 10 3.145 -13.462 3.478 1.00 0.00 C ATOM 0 H LEU A 10 2.724 -10.073 1.049 1.00 0.00 H new ATOM 0 HA LEU A 10 4.919 -11.661 2.305 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.903 -12.425 0.168 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.116 -13.466 0.888 1.00 0.00 H new ATOM 0 HG LEU A 10 1.814 -12.183 2.403 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.884 -14.515 2.432 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.058 -13.907 0.768 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.247 -15.056 1.425 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.399 -13.748 4.220 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.803 -14.308 3.280 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.733 -12.627 3.858 1.00 0.00 H new ATOM 167 N PRO A 11 6.330 -11.645 0.060 1.00 0.00 N ATOM 168 CA PRO A 11 7.191 -11.279 -1.044 1.00 0.00 C ATOM 169 C PRO A 11 6.543 -11.715 -2.360 1.00 0.00 C ATOM 170 O PRO A 11 6.311 -12.900 -2.587 1.00 0.00 O ATOM 171 CB PRO A 11 8.517 -11.988 -0.804 1.00 0.00 C ATOM 172 CG PRO A 11 8.112 -13.219 0.011 1.00 0.00 C ATOM 173 CD PRO A 11 6.930 -12.714 0.845 1.00 0.00 C ATOM 0 HA PRO A 11 7.349 -10.203 -1.109 1.00 0.00 H new ATOM 0 HB2 PRO A 11 9.000 -12.266 -1.741 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.218 -11.357 -0.259 1.00 0.00 H new ATOM 0 HG2 PRO A 11 7.825 -14.051 -0.632 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.929 -13.571 0.642 1.00 0.00 H new ATOM 0 HD2 PRO A 11 6.213 -13.513 1.033 1.00 0.00 H new ATOM 0 HD3 PRO A 11 7.263 -12.349 1.817 1.00 0.00 H new ATOM 181 N ARG A 12 6.266 -10.735 -3.216 1.00 0.00 N ATOM 182 CA ARG A 12 5.703 -10.864 -4.554 1.00 0.00 C ATOM 183 C ARG A 12 5.752 -9.448 -5.132 1.00 0.00 C ATOM 184 O ARG A 12 6.852 -8.898 -5.223 1.00 0.00 O ATOM 185 CB ARG A 12 4.309 -11.527 -4.538 1.00 0.00 C ATOM 186 CG ARG A 12 3.635 -11.760 -5.906 1.00 0.00 C ATOM 187 CD ARG A 12 4.552 -12.377 -6.972 1.00 0.00 C ATOM 188 NE ARG A 12 5.515 -11.409 -7.520 1.00 0.00 N ATOM 189 CZ ARG A 12 5.229 -10.393 -8.347 1.00 0.00 C ATOM 190 NH1 ARG A 12 3.988 -10.225 -8.817 1.00 0.00 N ATOM 191 NH2 ARG A 12 6.197 -9.540 -8.693 1.00 0.00 N ATOM 0 H ARG A 12 6.443 -9.760 -2.974 1.00 0.00 H new ATOM 0 HA ARG A 12 6.266 -11.543 -5.194 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.396 -12.489 -4.034 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.646 -10.909 -3.933 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.773 -12.412 -5.765 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.257 -10.807 -6.277 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.094 -13.217 -6.537 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.943 -12.776 -7.783 1.00 0.00 H new ATOM 0 HE ARG A 12 6.491 -11.521 -7.245 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.248 -10.873 -8.547 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.781 -9.449 -9.446 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.141 -9.665 -8.329 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.992 -8.763 -9.321 1.00 0.00 H new ATOM 205 N ALA A 13 4.620 -8.812 -5.462 1.00 0.00 N ATOM 206 CA ALA A 13 4.674 -7.447 -5.964 1.00 0.00 C ATOM 207 C ALA A 13 5.069 -6.571 -4.776 1.00 0.00 C ATOM 208 O ALA A 13 4.291 -6.371 -3.838 1.00 0.00 O ATOM 209 CB ALA A 13 3.364 -7.003 -6.623 1.00 0.00 C ATOM 0 H ALA A 13 3.685 -9.213 -5.391 1.00 0.00 H new ATOM 0 HA ALA A 13 5.408 -7.360 -6.766 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.465 -5.977 -6.978 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.140 -7.658 -7.465 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.554 -7.058 -5.896 1.00 0.00 H new ATOM 215 N THR A 14 6.317 -6.120 -4.823 1.00 0.00 N ATOM 216 CA THR A 14 7.030 -5.310 -3.861 1.00 0.00 C ATOM 217 C THR A 14 7.876 -4.357 -4.706 1.00 0.00 C ATOM 218 O THR A 14 8.115 -4.659 -5.878 1.00 0.00 O ATOM 219 CB THR A 14 7.916 -6.231 -3.000 1.00 0.00 C ATOM 220 OG1 THR A 14 8.597 -7.163 -3.819 1.00 0.00 O ATOM 221 CG2 THR A 14 7.111 -7.034 -1.977 1.00 0.00 C ATOM 0 H THR A 14 6.910 -6.340 -5.623 1.00 0.00 H new ATOM 0 HA THR A 14 6.377 -4.760 -3.183 1.00 0.00 H new ATOM 0 HB THR A 14 8.610 -5.575 -2.475 1.00 0.00 H new ATOM 0 HG1 THR A 14 7.960 -7.823 -4.163 1.00 0.00 H new ATOM 0 HG21 THR A 14 7.785 -7.665 -1.398 1.00 0.00 H new ATOM 0 HG22 THR A 14 6.589 -6.351 -1.307 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.384 -7.659 -2.496 1.00 0.00 H new ATOM 229 N LYS A 15 8.310 -3.217 -4.165 1.00 0.00 N ATOM 230 CA LYS A 15 9.109 -2.285 -4.952 1.00 0.00 C ATOM 231 C LYS A 15 9.968 -1.365 -4.088 1.00 0.00 C ATOM 232 O LYS A 15 9.632 -1.044 -2.947 1.00 0.00 O ATOM 233 CB LYS A 15 8.198 -1.456 -5.872 1.00 0.00 C ATOM 234 CG LYS A 15 7.026 -0.810 -5.119 1.00 0.00 C ATOM 235 CD LYS A 15 6.196 0.121 -6.014 1.00 0.00 C ATOM 236 CE LYS A 15 5.693 -0.535 -7.307 1.00 0.00 C ATOM 237 NZ LYS A 15 5.034 -1.828 -7.054 1.00 0.00 N ATOM 0 H LYS A 15 8.125 -2.924 -3.206 1.00 0.00 H new ATOM 0 HA LYS A 15 9.795 -2.881 -5.554 1.00 0.00 H new ATOM 0 HB2 LYS A 15 8.788 -0.677 -6.355 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.808 -2.096 -6.663 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.382 -1.592 -4.716 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.411 -0.245 -4.270 1.00 0.00 H new ATOM 0 HD2 LYS A 15 5.339 0.484 -5.446 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.799 0.992 -6.272 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.993 0.136 -7.805 1.00 0.00 H new ATOM 0 HE3 LYS A 15 6.532 -0.683 -7.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.226 -1.938 -7.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 5.712 -2.600 -7.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.697 -1.860 -6.070 1.00 0.00 H new ATOM 251 N THR A 16 11.087 -0.941 -4.675 1.00 0.00 N ATOM 252 CA THR A 16 12.031 -0.006 -4.101 1.00 0.00 C ATOM 253 C THR A 16 11.571 1.398 -4.491 1.00 0.00 C ATOM 254 O THR A 16 11.871 1.883 -5.578 1.00 0.00 O ATOM 255 CB THR A 16 13.437 -0.324 -4.632 1.00 0.00 C ATOM 256 OG1 THR A 16 13.685 -1.708 -4.485 1.00 0.00 O ATOM 257 CG2 THR A 16 14.512 0.458 -3.870 1.00 0.00 C ATOM 0 H THR A 16 11.364 -1.259 -5.604 1.00 0.00 H new ATOM 0 HA THR A 16 12.072 -0.078 -3.014 1.00 0.00 H new ATOM 0 HB THR A 16 13.479 -0.034 -5.682 1.00 0.00 H new ATOM 0 HG1 THR A 16 14.580 -1.918 -4.824 1.00 0.00 H new ATOM 0 HG21 THR A 16 15.495 0.210 -4.271 1.00 0.00 H new ATOM 0 HG22 THR A 16 14.333 1.527 -3.983 1.00 0.00 H new ATOM 0 HG23 THR A 16 14.474 0.194 -2.813 1.00 0.00 H new ATOM 265 N CYS A 17 10.837 2.052 -3.596 1.00 0.00 N ATOM 266 CA CYS A 17 10.336 3.399 -3.797 1.00 0.00 C ATOM 267 C CYS A 17 11.457 4.398 -3.542 1.00 0.00 C ATOM 268 O CYS A 17 12.476 4.091 -2.914 1.00 0.00 O ATOM 269 CB CYS A 17 9.218 3.695 -2.806 1.00 0.00 C ATOM 270 SG CYS A 17 8.098 5.075 -3.091 1.00 0.00 S ATOM 0 H CYS A 17 10.572 1.650 -2.697 1.00 0.00 H new ATOM 0 HA CYS A 17 9.965 3.482 -4.819 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.608 2.795 -2.728 1.00 0.00 H new ATOM 0 HB3 CYS A 17 9.682 3.851 -1.832 1.00 0.00 H new ATOM 275 N VAL A 18 11.186 5.615 -3.984 1.00 0.00 N ATOM 276 CA VAL A 18 12.007 6.800 -3.878 1.00 0.00 C ATOM 277 C VAL A 18 11.430 7.681 -2.771 1.00 0.00 C ATOM 278 O VAL A 18 12.170 8.223 -1.954 1.00 0.00 O ATOM 279 CB VAL A 18 12.035 7.518 -5.238 1.00 0.00 C ATOM 280 CG1 VAL A 18 13.023 6.817 -6.178 1.00 0.00 C ATOM 281 CG2 VAL A 18 10.674 7.636 -5.945 1.00 0.00 C ATOM 0 H VAL A 18 10.309 5.811 -4.467 1.00 0.00 H new ATOM 0 HA VAL A 18 13.036 6.552 -3.619 1.00 0.00 H new ATOM 0 HB VAL A 18 12.346 8.538 -5.011 1.00 0.00 H new ATOM 0 HG11 VAL A 18 13.038 7.331 -7.139 1.00 0.00 H new ATOM 0 HG12 VAL A 18 14.021 6.839 -5.739 1.00 0.00 H new ATOM 0 HG13 VAL A 18 12.714 5.782 -6.324 1.00 0.00 H new ATOM 0 HG21 VAL A 18 10.801 8.157 -6.894 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.272 6.640 -6.129 1.00 0.00 H new ATOM 0 HG23 VAL A 18 9.983 8.195 -5.314 1.00 0.00 H new ATOM 291 N GLU A 19 10.099 7.806 -2.736 1.00 0.00 N ATOM 292 CA GLU A 19 9.416 8.555 -1.700 1.00 0.00 C ATOM 293 C GLU A 19 9.656 7.866 -0.368 1.00 0.00 C ATOM 294 O GLU A 19 9.750 6.642 -0.302 1.00 0.00 O ATOM 295 CB GLU A 19 7.900 8.614 -1.965 1.00 0.00 C ATOM 296 CG GLU A 19 7.526 9.799 -2.857 1.00 0.00 C ATOM 297 CD GLU A 19 7.827 11.155 -2.217 1.00 0.00 C ATOM 298 OE1 GLU A 19 7.930 11.196 -0.970 1.00 0.00 O ATOM 299 OE2 GLU A 19 7.951 12.128 -2.991 1.00 0.00 O ATOM 0 H GLU A 19 9.475 7.389 -3.427 1.00 0.00 H new ATOM 0 HA GLU A 19 9.804 9.574 -1.689 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.577 7.687 -2.438 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.368 8.690 -1.017 1.00 0.00 H new ATOM 0 HG2 GLU A 19 8.068 9.721 -3.799 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.464 9.745 -3.095 1.00 0.00 H new ATOM 306 N ASN A 20 9.716 8.664 0.695 1.00 0.00 N ATOM 307 CA ASN A 20 9.864 8.143 2.041 1.00 0.00 C ATOM 308 C ASN A 20 8.598 7.390 2.452 1.00 0.00 C ATOM 309 O ASN A 20 8.654 6.524 3.326 1.00 0.00 O ATOM 310 CB ASN A 20 10.143 9.303 3.005 1.00 0.00 C ATOM 311 CG ASN A 20 10.162 8.838 4.460 1.00 0.00 C ATOM 312 OD1 ASN A 20 11.029 8.070 4.866 1.00 0.00 O ATOM 313 ND2 ASN A 20 9.206 9.295 5.262 1.00 0.00 N ATOM 0 H ASN A 20 9.663 9.681 0.643 1.00 0.00 H new ATOM 0 HA ASN A 20 10.701 7.446 2.075 1.00 0.00 H new ATOM 0 HB2 ASN A 20 11.101 9.760 2.757 1.00 0.00 H new ATOM 0 HB3 ASN A 20 9.381 10.072 2.879 1.00 0.00 H new ATOM 0 HD21 ASN A 20 9.181 9.008 6.241 1.00 0.00 H new ATOM 0 HD22 ASN A 20 8.497 9.933 4.899 1.00 0.00 H new ATOM 320 N THR A 21 7.461 7.702 1.823 1.00 0.00 N ATOM 321 CA THR A 21 6.187 7.125 2.174 1.00 0.00 C ATOM 322 C THR A 21 5.808 5.966 1.257 1.00 0.00 C ATOM 323 O THR A 21 6.133 5.939 0.068 1.00 0.00 O ATOM 324 CB THR A 21 5.132 8.236 2.091 1.00 0.00 C ATOM 325 OG1 THR A 21 5.312 8.961 0.887 1.00 0.00 O ATOM 326 CG2 THR A 21 5.272 9.200 3.272 1.00 0.00 C ATOM 0 H THR A 21 7.413 8.368 1.052 1.00 0.00 H new ATOM 0 HA THR A 21 6.246 6.716 3.183 1.00 0.00 H new ATOM 0 HB THR A 21 4.142 7.780 2.117 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.639 9.671 0.829 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.515 9.981 3.196 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.137 8.654 4.206 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.263 9.653 3.257 1.00 0.00 H new ATOM 334 N CYS A 22 5.083 5.017 1.843 1.00 0.00 N ATOM 335 CA CYS A 22 4.443 3.906 1.173 1.00 0.00 C ATOM 336 C CYS A 22 2.966 4.056 1.513 1.00 0.00 C ATOM 337 O CYS A 22 2.607 4.830 2.407 1.00 0.00 O ATOM 338 CB CYS A 22 4.916 2.539 1.685 1.00 0.00 C ATOM 339 SG CYS A 22 6.684 2.191 1.739 1.00 0.00 S ATOM 0 H CYS A 22 4.922 5.009 2.850 1.00 0.00 H new ATOM 0 HA CYS A 22 4.672 3.931 0.108 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.525 2.412 2.694 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.449 1.775 1.063 1.00 0.00 H new ATOM 344 N TYR A 23 2.109 3.314 0.821 1.00 0.00 N ATOM 345 CA TYR A 23 0.695 3.273 1.119 1.00 0.00 C ATOM 346 C TYR A 23 0.241 1.841 1.179 1.00 0.00 C ATOM 347 O TYR A 23 0.875 0.932 0.630 1.00 0.00 O ATOM 348 CB TYR A 23 -0.151 3.975 0.059 1.00 0.00 C ATOM 349 CG TYR A 23 -0.167 3.341 -1.328 1.00 0.00 C ATOM 350 CD1 TYR A 23 -1.131 2.359 -1.631 1.00 0.00 C ATOM 351 CD2 TYR A 23 0.656 3.832 -2.358 1.00 0.00 C ATOM 352 CE1 TYR A 23 -1.326 1.934 -2.956 1.00 0.00 C ATOM 353 CE2 TYR A 23 0.404 3.469 -3.694 1.00 0.00 C ATOM 354 CZ TYR A 23 -0.595 2.527 -3.996 1.00 0.00 C ATOM 355 OH TYR A 23 -0.809 2.146 -5.288 1.00 0.00 O ATOM 0 H TYR A 23 2.383 2.724 0.036 1.00 0.00 H new ATOM 0 HA TYR A 23 0.560 3.787 2.071 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.177 4.028 0.422 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.206 5.000 -0.039 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -1.725 1.929 -0.838 1.00 0.00 H new ATOM 0 HD2 TYR A 23 1.481 4.488 -2.123 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -2.038 1.152 -3.173 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.980 3.916 -4.491 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.511 1.463 -5.316 1.00 0.00 H new ATOM 365 N LYS A 24 -0.913 1.710 1.811 1.00 0.00 N ATOM 366 CA LYS A 24 -1.697 0.507 1.866 1.00 0.00 C ATOM 367 C LYS A 24 -3.104 0.944 1.458 1.00 0.00 C ATOM 368 O LYS A 24 -3.633 1.932 1.971 1.00 0.00 O ATOM 369 CB LYS A 24 -1.599 -0.165 3.236 1.00 0.00 C ATOM 370 CG LYS A 24 -1.476 0.793 4.422 1.00 0.00 C ATOM 371 CD LYS A 24 -1.881 0.076 5.716 1.00 0.00 C ATOM 372 CE LYS A 24 -0.986 -1.137 5.998 1.00 0.00 C ATOM 373 NZ LYS A 24 -1.426 -1.892 7.181 1.00 0.00 N ATOM 0 H LYS A 24 -1.341 2.482 2.321 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.343 -0.273 1.192 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.482 -0.787 3.382 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.736 -0.831 3.236 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.451 1.156 4.503 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.112 1.664 4.264 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.822 0.773 6.552 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.919 -0.247 5.643 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.985 -1.795 5.129 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.041 -0.802 6.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.046 -2.859 7.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.078 -1.423 8.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.465 -1.929 7.203 1.00 0.00 H new ATOM 387 N MET A 25 -3.645 0.263 0.451 1.00 0.00 N ATOM 388 CA MET A 25 -4.923 0.536 -0.183 1.00 0.00 C ATOM 389 C MET A 25 -5.913 -0.578 0.131 1.00 0.00 C ATOM 390 O MET A 25 -5.592 -1.765 0.057 1.00 0.00 O ATOM 391 CB MET A 25 -4.720 0.690 -1.687 1.00 0.00 C ATOM 392 CG MET A 25 -6.014 0.979 -2.463 1.00 0.00 C ATOM 393 SD MET A 25 -5.870 0.893 -4.268 1.00 0.00 S ATOM 394 CE MET A 25 -4.960 2.410 -4.627 1.00 0.00 C ATOM 0 H MET A 25 -3.172 -0.539 0.035 1.00 0.00 H new ATOM 0 HA MET A 25 -5.336 1.466 0.207 1.00 0.00 H new ATOM 0 HB2 MET A 25 -4.011 1.498 -1.867 1.00 0.00 H new ATOM 0 HB3 MET A 25 -4.269 -0.222 -2.078 1.00 0.00 H new ATOM 0 HG2 MET A 25 -6.777 0.270 -2.142 1.00 0.00 H new ATOM 0 HG3 MET A 25 -6.368 1.973 -2.190 1.00 0.00 H new ATOM 0 HE1 MET A 25 -4.767 2.474 -5.698 1.00 0.00 H new ATOM 0 HE2 MET A 25 -5.550 3.271 -4.313 1.00 0.00 H new ATOM 0 HE3 MET A 25 -4.013 2.402 -4.088 1.00 0.00 H new ATOM 404 N PHE A 26 -7.141 -0.186 0.450 1.00 0.00 N ATOM 405 CA PHE A 26 -8.224 -1.085 0.789 1.00 0.00 C ATOM 406 C PHE A 26 -9.460 -0.665 0.013 1.00 0.00 C ATOM 407 O PHE A 26 -9.685 0.528 -0.205 1.00 0.00 O ATOM 408 CB PHE A 26 -8.478 -1.045 2.302 1.00 0.00 C ATOM 409 CG PHE A 26 -8.374 0.335 2.927 1.00 0.00 C ATOM 410 CD1 PHE A 26 -7.101 0.849 3.227 1.00 0.00 C ATOM 411 CD2 PHE A 26 -9.509 1.149 3.105 1.00 0.00 C ATOM 412 CE1 PHE A 26 -6.967 2.169 3.669 1.00 0.00 C ATOM 413 CE2 PHE A 26 -9.379 2.410 3.718 1.00 0.00 C ATOM 414 CZ PHE A 26 -8.098 2.919 4.008 1.00 0.00 C ATOM 0 H PHE A 26 -7.413 0.797 0.479 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.967 -2.110 0.522 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -9.473 -1.445 2.500 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -7.765 -1.706 2.794 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -6.227 0.225 3.116 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -10.478 0.807 2.772 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -5.985 2.612 3.749 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -10.259 2.985 3.965 1.00 0.00 H new ATOM 0 HZ PHE A 26 -7.990 3.880 4.488 1.00 0.00 H new ATOM 424 N ILE A 27 -10.240 -1.642 -0.458 1.00 0.00 N ATOM 425 CA ILE A 27 -11.507 -1.325 -1.097 1.00 0.00 C ATOM 426 C ILE A 27 -12.349 -0.637 -0.014 1.00 0.00 C ATOM 427 O ILE A 27 -12.416 -1.091 1.128 1.00 0.00 O ATOM 428 CB ILE A 27 -12.142 -2.590 -1.701 1.00 0.00 C ATOM 429 CG1 ILE A 27 -11.298 -3.021 -2.915 1.00 0.00 C ATOM 430 CG2 ILE A 27 -13.589 -2.352 -2.154 1.00 0.00 C ATOM 431 CD1 ILE A 27 -11.724 -4.350 -3.545 1.00 0.00 C ATOM 0 H ILE A 27 -10.018 -2.636 -0.408 1.00 0.00 H new ATOM 0 HA ILE A 27 -11.405 -0.654 -1.950 1.00 0.00 H new ATOM 0 HB ILE A 27 -12.162 -3.364 -0.934 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -11.351 -2.240 -3.674 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -10.255 -3.097 -2.608 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -13.995 -3.273 -2.573 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -14.192 -2.046 -1.299 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -13.609 -1.569 -2.912 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -11.076 -4.575 -4.392 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -11.643 -5.146 -2.805 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -12.756 -4.276 -3.887 1.00 0.00 H new ATOM 443 N ARG A 28 -12.954 0.489 -0.380 1.00 0.00 N ATOM 444 CA ARG A 28 -13.637 1.411 0.510 1.00 0.00 C ATOM 445 C ARG A 28 -14.746 0.786 1.352 1.00 0.00 C ATOM 446 O ARG A 28 -15.022 1.276 2.446 1.00 0.00 O ATOM 447 CB ARG A 28 -14.146 2.583 -0.345 1.00 0.00 C ATOM 448 CG ARG A 28 -14.445 3.831 0.489 1.00 0.00 C ATOM 449 CD ARG A 28 -14.818 5.033 -0.387 1.00 0.00 C ATOM 450 NE ARG A 28 -13.732 5.412 -1.308 1.00 0.00 N ATOM 451 CZ ARG A 28 -13.694 6.537 -2.037 1.00 0.00 C ATOM 452 NH1 ARG A 28 -14.735 7.377 -2.041 1.00 0.00 N ATOM 453 NH2 ARG A 28 -12.602 6.816 -2.754 1.00 0.00 N ATOM 0 H ARG A 28 -12.980 0.794 -1.353 1.00 0.00 H new ATOM 0 HA ARG A 28 -12.924 1.754 1.260 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -13.401 2.826 -1.103 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -15.049 2.278 -0.873 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -15.261 3.618 1.179 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -13.573 4.080 1.094 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -15.713 4.797 -0.962 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -15.064 5.882 0.251 1.00 0.00 H new ATOM 0 HE ARG A 28 -12.947 4.767 -1.398 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -15.565 7.164 -1.487 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -14.699 8.231 -2.598 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -11.808 6.176 -2.743 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -12.562 7.669 -3.312 1.00 0.00 H new ATOM 467 N THR A 29 -15.402 -0.259 0.854 1.00 0.00 N ATOM 468 CA THR A 29 -16.442 -0.947 1.595 1.00 0.00 C ATOM 469 C THR A 29 -15.789 -1.757 2.717 1.00 0.00 C ATOM 470 O THR A 29 -15.883 -1.414 3.895 1.00 0.00 O ATOM 471 CB THR A 29 -17.216 -1.845 0.620 1.00 0.00 C ATOM 472 OG1 THR A 29 -16.293 -2.580 -0.164 1.00 0.00 O ATOM 473 CG2 THR A 29 -18.088 -1.003 -0.316 1.00 0.00 C ATOM 0 H THR A 29 -15.224 -0.648 -0.072 1.00 0.00 H new ATOM 0 HA THR A 29 -17.143 -0.245 2.047 1.00 0.00 H new ATOM 0 HB THR A 29 -17.854 -2.515 1.196 1.00 0.00 H new ATOM 0 HG1 THR A 29 -16.781 -3.157 -0.788 1.00 0.00 H new ATOM 0 HG21 THR A 29 -18.628 -1.659 -0.999 1.00 0.00 H new ATOM 0 HG22 THR A 29 -18.801 -0.426 0.272 1.00 0.00 H new ATOM 0 HG23 THR A 29 -17.456 -0.324 -0.889 1.00 0.00 H new ATOM 481 N HIS A 30 -15.089 -2.826 2.341 1.00 0.00 N ATOM 482 CA HIS A 30 -14.434 -3.721 3.288 1.00 0.00 C ATOM 483 C HIS A 30 -13.048 -3.170 3.613 1.00 0.00 C ATOM 484 O HIS A 30 -12.020 -3.804 3.370 1.00 0.00 O ATOM 485 CB HIS A 30 -14.429 -5.163 2.761 1.00 0.00 C ATOM 486 CG HIS A 30 -13.806 -5.390 1.407 1.00 0.00 C ATOM 487 ND1 HIS A 30 -12.438 -5.335 1.205 1.00 0.00 N ATOM 488 CD2 HIS A 30 -14.336 -5.765 0.196 1.00 0.00 C ATOM 489 CE1 HIS A 30 -12.201 -5.742 -0.051 1.00 0.00 C ATOM 490 NE2 HIS A 30 -13.322 -5.996 -0.729 1.00 0.00 N ATOM 0 H HIS A 30 -14.961 -3.095 1.366 1.00 0.00 H new ATOM 0 HA HIS A 30 -14.989 -3.764 4.225 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -13.905 -5.787 3.485 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -15.460 -5.515 2.724 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -11.739 -5.039 1.886 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -15.391 -5.866 -0.009 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -11.211 -5.852 -0.468 1.00 0.00 H new ATOM 498 N ARG A 31 -13.039 -1.982 4.216 1.00 0.00 N ATOM 499 CA ARG A 31 -11.822 -1.276 4.557 1.00 0.00 C ATOM 500 C ARG A 31 -10.896 -2.088 5.461 1.00 0.00 C ATOM 501 O ARG A 31 -9.678 -1.941 5.381 1.00 0.00 O ATOM 502 CB ARG A 31 -12.182 0.082 5.158 1.00 0.00 C ATOM 503 CG ARG A 31 -13.073 0.022 6.410 1.00 0.00 C ATOM 504 CD ARG A 31 -13.416 1.440 6.881 1.00 0.00 C ATOM 505 NE ARG A 31 -14.040 2.198 5.787 1.00 0.00 N ATOM 506 CZ ARG A 31 -13.453 3.171 5.075 1.00 0.00 C ATOM 507 NH1 ARG A 31 -12.420 3.875 5.548 1.00 0.00 N ATOM 508 NH2 ARG A 31 -13.888 3.426 3.842 1.00 0.00 N ATOM 0 H ARG A 31 -13.889 -1.484 4.481 1.00 0.00 H new ATOM 0 HA ARG A 31 -11.249 -1.117 3.644 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -11.261 0.607 5.411 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -12.689 0.676 4.398 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -13.988 -0.527 6.189 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -12.560 -0.520 7.205 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -14.092 1.395 7.734 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -12.512 1.949 7.217 1.00 0.00 H new ATOM 0 HE ARG A 31 -15.004 1.963 5.549 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -12.053 3.679 6.479 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.999 4.608 4.978 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -14.658 2.884 3.451 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -13.451 4.163 3.289 1.00 0.00 H new ATOM 522 N GLU A 32 -11.440 -2.995 6.277 1.00 0.00 N ATOM 523 CA GLU A 32 -10.673 -3.824 7.196 1.00 0.00 C ATOM 524 C GLU A 32 -9.930 -4.972 6.492 1.00 0.00 C ATOM 525 O GLU A 32 -9.831 -6.073 7.029 1.00 0.00 O ATOM 526 CB GLU A 32 -11.631 -4.353 8.270 1.00 0.00 C ATOM 527 CG GLU A 32 -12.339 -3.204 8.999 1.00 0.00 C ATOM 528 CD GLU A 32 -13.120 -3.713 10.205 1.00 0.00 C ATOM 529 OE1 GLU A 32 -14.284 -4.117 9.996 1.00 0.00 O ATOM 530 OE2 GLU A 32 -12.536 -3.695 11.310 1.00 0.00 O ATOM 0 H GLU A 32 -12.444 -3.173 6.314 1.00 0.00 H new ATOM 0 HA GLU A 32 -9.892 -3.214 7.650 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -12.372 -5.006 7.810 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -11.077 -4.957 8.989 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -11.603 -2.468 9.323 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -13.016 -2.697 8.312 1.00 0.00 H new ATOM 537 N TYR A 33 -9.404 -4.715 5.296 1.00 0.00 N ATOM 538 CA TYR A 33 -8.607 -5.631 4.506 1.00 0.00 C ATOM 539 C TYR A 33 -7.815 -4.819 3.481 1.00 0.00 C ATOM 540 O TYR A 33 -8.398 -4.148 2.630 1.00 0.00 O ATOM 541 CB TYR A 33 -9.495 -6.663 3.806 1.00 0.00 C ATOM 542 CG TYR A 33 -8.725 -7.517 2.811 1.00 0.00 C ATOM 543 CD1 TYR A 33 -7.531 -8.152 3.205 1.00 0.00 C ATOM 544 CD2 TYR A 33 -9.063 -7.466 1.446 1.00 0.00 C ATOM 545 CE1 TYR A 33 -6.634 -8.636 2.236 1.00 0.00 C ATOM 546 CE2 TYR A 33 -8.186 -7.988 0.481 1.00 0.00 C ATOM 547 CZ TYR A 33 -6.950 -8.525 0.872 1.00 0.00 C ATOM 548 OH TYR A 33 -6.057 -8.913 -0.080 1.00 0.00 O ATOM 0 H TYR A 33 -9.533 -3.814 4.835 1.00 0.00 H new ATOM 0 HA TYR A 33 -7.924 -6.177 5.156 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -9.955 -7.309 4.554 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -10.305 -6.149 3.288 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -7.304 -8.268 4.254 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -10.000 -7.024 1.139 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -5.704 -9.092 2.540 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -8.463 -7.976 -0.563 1.00 0.00 H new ATOM 0 HH TYR A 33 -5.146 -8.824 0.270 1.00 0.00 H new ATOM 558 N ILE A 34 -6.485 -4.907 3.537 1.00 0.00 N ATOM 559 CA ILE A 34 -5.614 -4.193 2.621 1.00 0.00 C ATOM 560 C ILE A 34 -5.608 -4.984 1.311 1.00 0.00 C ATOM 561 O ILE A 34 -5.077 -6.092 1.238 1.00 0.00 O ATOM 562 CB ILE A 34 -4.217 -4.047 3.239 1.00 0.00 C ATOM 563 CG1 ILE A 34 -4.249 -3.437 4.656 1.00 0.00 C ATOM 564 CG2 ILE A 34 -3.350 -3.188 2.313 1.00 0.00 C ATOM 565 CD1 ILE A 34 -5.056 -2.140 4.787 1.00 0.00 C ATOM 0 H ILE A 34 -5.988 -5.477 4.221 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.963 -3.179 2.424 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.793 -5.046 3.342 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.663 -4.175 5.343 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.225 -3.243 4.975 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.355 -3.079 2.744 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.272 -3.669 1.338 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.805 -2.204 2.197 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.018 -1.790 5.819 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.632 -1.380 4.131 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.092 -2.326 4.505 1.00 0.00 H new ATOM 577 N SER A 35 -6.240 -4.409 0.289 1.00 0.00 N ATOM 578 CA SER A 35 -6.469 -5.006 -1.015 1.00 0.00 C ATOM 579 C SER A 35 -5.271 -4.833 -1.953 1.00 0.00 C ATOM 580 O SER A 35 -5.031 -5.686 -2.803 1.00 0.00 O ATOM 581 CB SER A 35 -7.730 -4.359 -1.610 1.00 0.00 C ATOM 582 OG SER A 35 -8.745 -4.185 -0.627 1.00 0.00 O ATOM 0 H SER A 35 -6.624 -3.466 0.357 1.00 0.00 H new ATOM 0 HA SER A 35 -6.605 -6.081 -0.899 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.473 -3.392 -2.043 1.00 0.00 H new ATOM 0 HB3 SER A 35 -8.111 -4.981 -2.420 1.00 0.00 H new ATOM 0 HG SER A 35 -9.592 -4.545 -0.964 1.00 0.00 H new ATOM 588 N GLU A 36 -4.542 -3.723 -1.827 1.00 0.00 N ATOM 589 CA GLU A 36 -3.379 -3.388 -2.639 1.00 0.00 C ATOM 590 C GLU A 36 -2.437 -2.587 -1.743 1.00 0.00 C ATOM 591 O GLU A 36 -2.854 -2.123 -0.689 1.00 0.00 O ATOM 592 CB GLU A 36 -3.850 -2.580 -3.872 1.00 0.00 C ATOM 593 CG GLU A 36 -2.736 -1.838 -4.635 1.00 0.00 C ATOM 594 CD GLU A 36 -3.259 -0.932 -5.746 1.00 0.00 C ATOM 595 OE1 GLU A 36 -4.143 -1.395 -6.498 1.00 0.00 O ATOM 596 OE2 GLU A 36 -2.755 0.214 -5.818 1.00 0.00 O ATOM 0 H GLU A 36 -4.756 -3.009 -1.131 1.00 0.00 H new ATOM 0 HA GLU A 36 -2.856 -4.268 -3.013 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.350 -3.259 -4.562 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -4.593 -1.852 -3.547 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -2.160 -1.239 -3.930 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.052 -2.569 -5.065 1.00 0.00 H new ATOM 603 N ARG A 37 -1.178 -2.421 -2.136 1.00 0.00 N ATOM 604 CA ARG A 37 -0.212 -1.587 -1.438 1.00 0.00 C ATOM 605 C ARG A 37 0.594 -0.817 -2.483 1.00 0.00 C ATOM 606 O ARG A 37 0.439 -1.065 -3.680 1.00 0.00 O ATOM 607 CB ARG A 37 0.676 -2.484 -0.563 1.00 0.00 C ATOM 608 CG ARG A 37 0.122 -2.670 0.848 1.00 0.00 C ATOM 609 CD ARG A 37 0.444 -4.052 1.424 1.00 0.00 C ATOM 610 NE ARG A 37 -0.350 -5.083 0.753 1.00 0.00 N ATOM 611 CZ ARG A 37 -1.380 -5.715 1.318 1.00 0.00 C ATOM 612 NH1 ARG A 37 -1.424 -5.960 2.634 1.00 0.00 N ATOM 613 NH2 ARG A 37 -2.381 -6.077 0.516 1.00 0.00 N ATOM 0 H ARG A 37 -0.795 -2.873 -2.966 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.700 -0.866 -0.782 1.00 0.00 H new ATOM 0 HB2 ARG A 37 0.780 -3.459 -1.039 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.674 -2.051 -0.502 1.00 0.00 H new ATOM 0 HG2 ARG A 37 0.535 -1.902 1.502 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -0.959 -2.528 0.833 1.00 0.00 H new ATOM 0 HD2 ARG A 37 1.506 -4.265 1.302 1.00 0.00 H new ATOM 0 HD3 ARG A 37 0.237 -4.064 2.494 1.00 0.00 H new ATOM 0 HE ARG A 37 -0.101 -5.333 -0.204 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -0.656 -5.661 3.234 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -2.226 -6.446 3.036 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -2.336 -5.868 -0.481 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -3.192 -6.563 0.900 1.00 0.00 H new ATOM 627 N GLY A 38 1.443 0.121 -2.061 1.00 0.00 N ATOM 628 CA GLY A 38 2.302 0.792 -3.032 1.00 0.00 C ATOM 629 C GLY A 38 3.251 1.843 -2.463 1.00 0.00 C ATOM 630 O GLY A 38 3.402 1.977 -1.253 1.00 0.00 O ATOM 0 H GLY A 38 1.552 0.423 -1.093 1.00 0.00 H new ATOM 0 HA2 GLY A 38 2.894 0.037 -3.549 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.669 1.268 -3.781 1.00 0.00 H new ATOM 634 N CYS A 39 3.887 2.574 -3.383 1.00 0.00 N ATOM 635 CA CYS A 39 4.930 3.584 -3.207 1.00 0.00 C ATOM 636 C CYS A 39 4.396 5.021 -3.293 1.00 0.00 C ATOM 637 O CYS A 39 3.465 5.259 -4.057 1.00 0.00 O ATOM 638 CB CYS A 39 5.929 3.317 -4.329 1.00 0.00 C ATOM 639 SG CYS A 39 7.076 4.619 -4.822 1.00 0.00 S ATOM 0 H CYS A 39 3.659 2.460 -4.371 1.00 0.00 H new ATOM 0 HA CYS A 39 5.373 3.507 -2.214 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.523 2.450 -4.039 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.359 3.031 -5.213 1.00 0.00 H new ATOM 644 N GLY A 40 4.966 5.962 -2.516 1.00 0.00 N ATOM 645 CA GLY A 40 4.635 7.387 -2.517 1.00 0.00 C ATOM 646 C GLY A 40 3.148 7.673 -2.614 1.00 0.00 C ATOM 647 O GLY A 40 2.602 8.146 -3.607 1.00 0.00 O ATOM 0 H GLY A 40 5.699 5.733 -1.845 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.024 7.841 -1.605 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.143 7.867 -3.353 1.00 0.00 H new ATOM 651 N CYS A 41 2.559 7.374 -1.480 1.00 0.00 N ATOM 652 CA CYS A 41 1.148 7.411 -1.122 1.00 0.00 C ATOM 653 C CYS A 41 0.302 8.468 -1.849 1.00 0.00 C ATOM 654 O CYS A 41 0.311 9.632 -1.449 1.00 0.00 O ATOM 655 CB CYS A 41 1.035 7.619 0.383 1.00 0.00 C ATOM 656 SG CYS A 41 -0.670 7.501 0.965 1.00 0.00 S ATOM 0 H CYS A 41 3.120 7.061 -0.687 1.00 0.00 H new ATOM 0 HA CYS A 41 0.736 6.455 -1.444 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.644 6.876 0.897 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.439 8.597 0.644 1.00 0.00 H new ATOM 661 N PRO A 42 -0.454 8.073 -2.888 1.00 0.00 N ATOM 662 CA PRO A 42 -1.363 8.942 -3.608 1.00 0.00 C ATOM 663 C PRO A 42 -2.786 8.775 -3.058 1.00 0.00 C ATOM 664 O PRO A 42 -3.032 8.002 -2.128 1.00 0.00 O ATOM 665 CB PRO A 42 -1.278 8.453 -5.054 1.00 0.00 C ATOM 666 CG PRO A 42 -1.172 6.937 -4.870 1.00 0.00 C ATOM 667 CD PRO A 42 -0.397 6.780 -3.557 1.00 0.00 C ATOM 0 HA PRO A 42 -1.112 9.999 -3.515 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -2.158 8.733 -5.632 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -0.412 8.863 -5.573 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -2.156 6.472 -4.812 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -0.647 6.469 -5.703 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -0.840 6.001 -2.936 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.635 6.487 -3.748 1.00 0.00 H new ATOM 675 N THR A 43 -3.739 9.493 -3.658 1.00 0.00 N ATOM 676 CA THR A 43 -5.149 9.354 -3.315 1.00 0.00 C ATOM 677 C THR A 43 -5.686 8.056 -3.938 1.00 0.00 C ATOM 678 O THR A 43 -4.932 7.257 -4.495 1.00 0.00 O ATOM 679 CB THR A 43 -5.933 10.602 -3.765 1.00 0.00 C ATOM 680 OG1 THR A 43 -7.272 10.517 -3.315 1.00 0.00 O ATOM 681 CG2 THR A 43 -5.943 10.791 -5.288 1.00 0.00 C ATOM 0 H THR A 43 -3.553 10.180 -4.388 1.00 0.00 H new ATOM 0 HA THR A 43 -5.275 9.284 -2.235 1.00 0.00 H new ATOM 0 HB THR A 43 -5.423 11.460 -3.326 1.00 0.00 H new ATOM 0 HG1 THR A 43 -7.289 10.148 -2.407 1.00 0.00 H new ATOM 0 HG21 THR A 43 -6.511 11.687 -5.540 1.00 0.00 H new ATOM 0 HG22 THR A 43 -4.920 10.897 -5.648 1.00 0.00 H new ATOM 0 HG23 THR A 43 -6.405 9.924 -5.759 1.00 0.00 H new ATOM 689 N ALA A 44 -7.001 7.862 -3.863 1.00 0.00 N ATOM 690 CA ALA A 44 -7.679 6.693 -4.394 1.00 0.00 C ATOM 691 C ALA A 44 -9.120 7.059 -4.738 1.00 0.00 C ATOM 692 O ALA A 44 -9.832 7.638 -3.919 1.00 0.00 O ATOM 693 CB ALA A 44 -7.635 5.570 -3.362 1.00 0.00 C ATOM 0 H ALA A 44 -7.633 8.530 -3.421 1.00 0.00 H new ATOM 0 HA ALA A 44 -7.181 6.350 -5.301 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -8.144 4.691 -3.759 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -6.597 5.320 -3.141 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -8.133 5.896 -2.448 1.00 0.00 H new ATOM 699 N MET A 45 -9.532 6.749 -5.967 1.00 0.00 N ATOM 700 CA MET A 45 -10.874 7.007 -6.443 1.00 0.00 C ATOM 701 C MET A 45 -11.810 5.910 -5.933 1.00 0.00 C ATOM 702 O MET A 45 -11.371 4.874 -5.435 1.00 0.00 O ATOM 703 CB MET A 45 -10.852 7.047 -7.976 1.00 0.00 C ATOM 704 CG MET A 45 -9.924 8.142 -8.523 1.00 0.00 C ATOM 705 SD MET A 45 -10.312 9.834 -8.000 1.00 0.00 S ATOM 706 CE MET A 45 -8.963 10.722 -8.809 1.00 0.00 C ATOM 0 H MET A 45 -8.930 6.307 -6.661 1.00 0.00 H new ATOM 0 HA MET A 45 -11.237 7.965 -6.071 1.00 0.00 H new ATOM 0 HB2 MET A 45 -10.529 6.078 -8.357 1.00 0.00 H new ATOM 0 HB3 MET A 45 -11.863 7.214 -8.346 1.00 0.00 H new ATOM 0 HG2 MET A 45 -8.903 7.912 -8.219 1.00 0.00 H new ATOM 0 HG3 MET A 45 -9.949 8.103 -9.612 1.00 0.00 H new ATOM 0 HE1 MET A 45 -9.047 11.787 -8.592 1.00 0.00 H new ATOM 0 HE2 MET A 45 -8.008 10.350 -8.438 1.00 0.00 H new ATOM 0 HE3 MET A 45 -9.019 10.566 -9.886 1.00 0.00 H new ATOM 716 N TRP A 46 -13.117 6.137 -6.054 1.00 0.00 N ATOM 717 CA TRP A 46 -14.107 5.156 -5.646 1.00 0.00 C ATOM 718 C TRP A 46 -13.913 3.879 -6.486 1.00 0.00 C ATOM 719 O TRP A 46 -13.664 4.004 -7.685 1.00 0.00 O ATOM 720 CB TRP A 46 -15.503 5.745 -5.894 1.00 0.00 C ATOM 721 CG TRP A 46 -16.659 5.007 -5.302 1.00 0.00 C ATOM 722 CD1 TRP A 46 -16.877 4.750 -3.995 1.00 0.00 C ATOM 723 CD2 TRP A 46 -17.807 4.471 -6.005 1.00 0.00 C ATOM 724 NE1 TRP A 46 -18.043 4.021 -3.849 1.00 0.00 N ATOM 725 CE2 TRP A 46 -18.663 3.828 -5.069 1.00 0.00 C ATOM 726 CE3 TRP A 46 -18.210 4.495 -7.350 1.00 0.00 C ATOM 727 CZ2 TRP A 46 -19.854 3.197 -5.462 1.00 0.00 C ATOM 728 CZ3 TRP A 46 -19.399 3.864 -7.761 1.00 0.00 C ATOM 729 CH2 TRP A 46 -20.215 3.208 -6.820 1.00 0.00 C ATOM 0 H TRP A 46 -13.511 6.998 -6.434 1.00 0.00 H new ATOM 0 HA TRP A 46 -13.998 4.910 -4.590 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -15.516 6.764 -5.507 1.00 0.00 H new ATOM 0 HB3 TRP A 46 -15.658 5.811 -6.971 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -16.237 5.066 -3.185 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -18.398 3.672 -2.959 1.00 0.00 H new ATOM 0 HE3 TRP A 46 -17.599 5.005 -8.080 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 -20.483 2.710 -4.732 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 -19.686 3.883 -8.802 1.00 0.00 H new ATOM 0 HH2 TRP A 46 -21.119 2.713 -7.142 1.00 0.00 H new ATOM 740 N PRO A 47 -14.049 2.660 -5.935 1.00 0.00 N ATOM 741 CA PRO A 47 -14.368 2.320 -4.557 1.00 0.00 C ATOM 742 C PRO A 47 -13.118 1.908 -3.766 1.00 0.00 C ATOM 743 O PRO A 47 -13.124 0.855 -3.134 1.00 0.00 O ATOM 744 CB PRO A 47 -15.357 1.158 -4.703 1.00 0.00 C ATOM 745 CG PRO A 47 -14.745 0.372 -5.864 1.00 0.00 C ATOM 746 CD PRO A 47 -14.195 1.476 -6.771 1.00 0.00 C ATOM 0 HA PRO A 47 -14.779 3.160 -3.998 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -15.423 0.560 -3.794 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -16.365 1.505 -4.930 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -13.958 -0.302 -5.525 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -15.489 -0.238 -6.376 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -13.237 1.184 -7.201 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -14.873 1.669 -7.603 1.00 0.00 H new ATOM 754 N TYR A 48 -12.049 2.711 -3.764 1.00 0.00 N ATOM 755 CA TYR A 48 -10.822 2.409 -3.031 1.00 0.00 C ATOM 756 C TYR A 48 -10.445 3.562 -2.116 1.00 0.00 C ATOM 757 O TYR A 48 -10.824 4.705 -2.366 1.00 0.00 O ATOM 758 CB TYR A 48 -9.669 2.174 -4.011 1.00 0.00 C ATOM 759 CG TYR A 48 -9.788 0.894 -4.810 1.00 0.00 C ATOM 760 CD1 TYR A 48 -9.214 -0.296 -4.327 1.00 0.00 C ATOM 761 CD2 TYR A 48 -10.428 0.904 -6.063 1.00 0.00 C ATOM 762 CE1 TYR A 48 -9.223 -1.456 -5.121 1.00 0.00 C ATOM 763 CE2 TYR A 48 -10.478 -0.268 -6.836 1.00 0.00 C ATOM 764 CZ TYR A 48 -9.866 -1.444 -6.370 1.00 0.00 C ATOM 765 OH TYR A 48 -9.910 -2.573 -7.131 1.00 0.00 O ATOM 0 H TYR A 48 -12.014 3.593 -4.275 1.00 0.00 H new ATOM 0 HA TYR A 48 -11.000 1.513 -2.436 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -9.615 3.016 -4.701 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -8.732 2.157 -3.455 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -8.766 -0.318 -3.345 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -10.881 1.813 -6.431 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -8.737 -2.355 -4.772 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -10.987 -0.265 -7.789 1.00 0.00 H new ATOM 0 HH TYR A 48 -10.394 -2.388 -7.963 1.00 0.00 H new ATOM 775 N GLN A 49 -9.694 3.259 -1.057 1.00 0.00 N ATOM 776 CA GLN A 49 -9.146 4.254 -0.154 1.00 0.00 C ATOM 777 C GLN A 49 -7.719 3.846 0.215 1.00 0.00 C ATOM 778 O GLN A 49 -7.469 2.683 0.528 1.00 0.00 O ATOM 779 CB GLN A 49 -10.039 4.417 1.075 1.00 0.00 C ATOM 780 CG GLN A 49 -10.868 5.705 0.971 1.00 0.00 C ATOM 781 CD GLN A 49 -11.843 5.886 2.130 1.00 0.00 C ATOM 782 OE1 GLN A 49 -11.785 5.185 3.136 1.00 0.00 O ATOM 783 NE2 GLN A 49 -12.779 6.819 1.994 1.00 0.00 N ATOM 0 H GLN A 49 -9.450 2.301 -0.805 1.00 0.00 H new ATOM 0 HA GLN A 49 -9.113 5.228 -0.642 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -10.702 3.557 1.166 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -9.426 4.444 1.976 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -10.194 6.561 0.934 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -11.425 5.697 0.034 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -12.810 7.391 1.150 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -13.467 6.963 2.733 1.00 0.00 H new ATOM 792 N THR A 50 -6.783 4.793 0.111 1.00 0.00 N ATOM 793 CA THR A 50 -5.386 4.647 0.483 1.00 0.00 C ATOM 794 C THR A 50 -5.144 5.269 1.856 1.00 0.00 C ATOM 795 O THR A 50 -5.737 6.293 2.191 1.00 0.00 O ATOM 796 CB THR A 50 -4.493 5.366 -0.545 1.00 0.00 C ATOM 797 OG1 THR A 50 -5.164 6.477 -1.109 1.00 0.00 O ATOM 798 CG2 THR A 50 -4.094 4.413 -1.666 1.00 0.00 C ATOM 0 H THR A 50 -6.995 5.722 -0.252 1.00 0.00 H new ATOM 0 HA THR A 50 -5.143 3.585 0.509 1.00 0.00 H new ATOM 0 HB THR A 50 -3.602 5.711 -0.021 1.00 0.00 H new ATOM 0 HG1 THR A 50 -4.508 7.091 -1.501 1.00 0.00 H new ATOM 0 HG21 THR A 50 -3.463 4.938 -2.383 1.00 0.00 H new ATOM 0 HG22 THR A 50 -3.544 3.570 -1.248 1.00 0.00 H new ATOM 0 HG23 THR A 50 -4.989 4.048 -2.169 1.00 0.00 H new ATOM 806 N GLU A 51 -4.260 4.656 2.645 1.00 0.00 N ATOM 807 CA GLU A 51 -3.771 5.217 3.893 1.00 0.00 C ATOM 808 C GLU A 51 -2.251 5.029 3.836 1.00 0.00 C ATOM 809 O GLU A 51 -1.769 3.993 3.370 1.00 0.00 O ATOM 810 CB GLU A 51 -4.504 4.633 5.105 1.00 0.00 C ATOM 811 CG GLU A 51 -4.065 3.212 5.426 1.00 0.00 C ATOM 812 CD GLU A 51 -4.923 2.532 6.490 1.00 0.00 C ATOM 813 OE1 GLU A 51 -5.531 3.268 7.298 1.00 0.00 O ATOM 814 OE2 GLU A 51 -4.949 1.283 6.477 1.00 0.00 O ATOM 0 H GLU A 51 -3.862 3.743 2.426 1.00 0.00 H new ATOM 0 HA GLU A 51 -3.982 6.279 4.018 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -4.327 5.269 5.973 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -5.577 4.644 4.915 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -4.094 2.617 4.513 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -3.029 3.228 5.763 1.00 0.00 H new ATOM 821 N CYS A 52 -1.504 6.069 4.208 1.00 0.00 N ATOM 822 CA CYS A 52 -0.061 6.123 4.072 1.00 0.00 C ATOM 823 C CYS A 52 0.670 5.637 5.320 1.00 0.00 C ATOM 824 O CYS A 52 0.081 5.519 6.392 1.00 0.00 O ATOM 825 CB CYS A 52 0.364 7.576 3.841 1.00 0.00 C ATOM 826 SG CYS A 52 -0.610 8.605 2.716 1.00 0.00 S ATOM 0 H CYS A 52 -1.901 6.913 4.621 1.00 0.00 H new ATOM 0 HA CYS A 52 0.200 5.472 3.237 1.00 0.00 H new ATOM 0 HB2 CYS A 52 0.380 8.073 4.811 1.00 0.00 H new ATOM 0 HB3 CYS A 52 1.390 7.564 3.472 1.00 0.00 H new ATOM 831 N CYS A 53 1.978 5.415 5.176 1.00 0.00 N ATOM 832 CA CYS A 53 2.908 5.107 6.256 1.00 0.00 C ATOM 833 C CYS A 53 4.309 5.423 5.744 1.00 0.00 C ATOM 834 O CYS A 53 4.492 5.606 4.541 1.00 0.00 O ATOM 835 CB CYS A 53 2.801 3.651 6.719 1.00 0.00 C ATOM 836 SG CYS A 53 3.287 2.409 5.503 1.00 0.00 S ATOM 0 H CYS A 53 2.434 5.447 4.264 1.00 0.00 H new ATOM 0 HA CYS A 53 2.669 5.709 7.132 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.419 3.525 7.608 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.771 3.458 7.017 1.00 0.00 H new ATOM 841 N LYS A 54 5.287 5.522 6.646 1.00 0.00 N ATOM 842 CA LYS A 54 6.675 5.790 6.339 1.00 0.00 C ATOM 843 C LYS A 54 7.527 4.678 6.946 1.00 0.00 C ATOM 844 O LYS A 54 7.153 4.111 7.972 1.00 0.00 O ATOM 845 CB LYS A 54 7.065 7.157 6.910 1.00 0.00 C ATOM 846 CG LYS A 54 6.539 7.418 8.332 1.00 0.00 C ATOM 847 CD LYS A 54 7.110 8.710 8.932 1.00 0.00 C ATOM 848 CE LYS A 54 8.577 8.560 9.357 1.00 0.00 C ATOM 849 NZ LYS A 54 9.071 9.785 10.010 1.00 0.00 N ATOM 0 H LYS A 54 5.117 5.412 7.646 1.00 0.00 H new ATOM 0 HA LYS A 54 6.836 5.813 5.261 1.00 0.00 H new ATOM 0 HB2 LYS A 54 8.152 7.240 6.916 1.00 0.00 H new ATOM 0 HB3 LYS A 54 6.689 7.936 6.247 1.00 0.00 H new ATOM 0 HG2 LYS A 54 5.451 7.479 8.310 1.00 0.00 H new ATOM 0 HG3 LYS A 54 6.798 6.576 8.974 1.00 0.00 H new ATOM 0 HD2 LYS A 54 7.027 9.514 8.201 1.00 0.00 H new ATOM 0 HD3 LYS A 54 6.512 9.001 9.796 1.00 0.00 H new ATOM 0 HE2 LYS A 54 8.676 7.716 10.039 1.00 0.00 H new ATOM 0 HE3 LYS A 54 9.190 8.338 8.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 10.065 9.654 10.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 8.998 10.585 9.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 8.499 9.982 10.856 1.00 0.00 H new ATOM 863 N GLY A 55 8.672 4.394 6.324 1.00 0.00 N ATOM 864 CA GLY A 55 9.604 3.365 6.759 1.00 0.00 C ATOM 865 C GLY A 55 9.521 2.140 5.859 1.00 0.00 C ATOM 866 O GLY A 55 8.470 1.809 5.301 1.00 0.00 O ATOM 0 H GLY A 55 8.980 4.887 5.486 1.00 0.00 H new ATOM 0 HA2 GLY A 55 10.620 3.761 6.748 1.00 0.00 H new ATOM 0 HA3 GLY A 55 9.384 3.081 7.788 1.00 0.00 H new ATOM 870 N ASP A 56 10.655 1.455 5.717 1.00 0.00 N ATOM 871 CA ASP A 56 10.732 0.288 4.868 1.00 0.00 C ATOM 872 C ASP A 56 9.724 -0.733 5.351 1.00 0.00 C ATOM 873 O ASP A 56 9.502 -0.889 6.549 1.00 0.00 O ATOM 874 CB ASP A 56 12.127 -0.286 4.843 1.00 0.00 C ATOM 875 CG ASP A 56 13.134 0.746 4.359 1.00 0.00 C ATOM 876 OD1 ASP A 56 13.260 0.862 3.120 1.00 0.00 O ATOM 877 OD2 ASP A 56 13.672 1.483 5.214 1.00 0.00 O ATOM 0 H ASP A 56 11.529 1.696 6.184 1.00 0.00 H new ATOM 0 HA ASP A 56 10.495 0.573 3.843 1.00 0.00 H new ATOM 0 HB2 ASP A 56 12.402 -0.627 5.841 1.00 0.00 H new ATOM 0 HB3 ASP A 56 12.153 -1.159 4.190 1.00 0.00 H new ATOM 882 N ARG A 57 9.113 -1.383 4.372 1.00 0.00 N ATOM 883 CA ARG A 57 8.027 -2.327 4.466 1.00 0.00 C ATOM 884 C ARG A 57 6.954 -1.937 5.501 1.00 0.00 C ATOM 885 O ARG A 57 6.261 -2.813 6.015 1.00 0.00 O ATOM 886 CB ARG A 57 8.628 -3.724 4.651 1.00 0.00 C ATOM 887 CG ARG A 57 9.126 -4.088 6.063 1.00 0.00 C ATOM 888 CD ARG A 57 8.353 -5.249 6.706 1.00 0.00 C ATOM 889 NE ARG A 57 8.299 -6.450 5.861 1.00 0.00 N ATOM 890 CZ ARG A 57 9.309 -7.288 5.602 1.00 0.00 C ATOM 891 NH1 ARG A 57 10.526 -7.078 6.114 1.00 0.00 N ATOM 892 NH2 ARG A 57 9.069 -8.345 4.823 1.00 0.00 N ATOM 0 H ARG A 57 9.398 -1.244 3.402 1.00 0.00 H new ATOM 0 HA ARG A 57 7.454 -2.322 3.539 1.00 0.00 H new ATOM 0 HB2 ARG A 57 7.878 -4.458 4.356 1.00 0.00 H new ATOM 0 HB3 ARG A 57 9.464 -3.828 3.959 1.00 0.00 H new ATOM 0 HG2 ARG A 57 10.183 -4.351 6.010 1.00 0.00 H new ATOM 0 HG3 ARG A 57 9.047 -3.210 6.705 1.00 0.00 H new ATOM 0 HD2 ARG A 57 8.819 -5.504 7.658 1.00 0.00 H new ATOM 0 HD3 ARG A 57 7.337 -4.922 6.926 1.00 0.00 H new ATOM 0 HE ARG A 57 7.401 -6.666 5.428 1.00 0.00 H new ATOM 0 HH11 ARG A 57 10.695 -6.269 6.712 1.00 0.00 H new ATOM 0 HH12 ARG A 57 11.285 -7.727 5.907 1.00 0.00 H new ATOM 0 HH21 ARG A 57 8.135 -8.496 4.443 1.00 0.00 H new ATOM 0 HH22 ARG A 57 9.820 -9.001 4.608 1.00 0.00 H new ATOM 906 N CYS A 58 6.757 -0.637 5.785 1.00 0.00 N ATOM 907 CA CYS A 58 5.749 -0.213 6.751 1.00 0.00 C ATOM 908 C CYS A 58 4.346 -0.602 6.298 1.00 0.00 C ATOM 909 O CYS A 58 3.487 -0.924 7.118 1.00 0.00 O ATOM 910 CB CYS A 58 5.814 1.305 6.958 1.00 0.00 C ATOM 911 SG CYS A 58 5.369 2.339 5.532 1.00 0.00 S ATOM 0 H CYS A 58 7.282 0.127 5.359 1.00 0.00 H new ATOM 0 HA CYS A 58 5.962 -0.720 7.692 1.00 0.00 H new ATOM 0 HB2 CYS A 58 5.155 1.565 7.786 1.00 0.00 H new ATOM 0 HB3 CYS A 58 6.828 1.564 7.264 1.00 0.00 H new ATOM 916 N ASN A 59 4.107 -0.583 4.987 1.00 0.00 N ATOM 917 CA ASN A 59 2.807 -0.850 4.403 1.00 0.00 C ATOM 918 C ASN A 59 2.557 -2.350 4.302 1.00 0.00 C ATOM 919 O ASN A 59 2.347 -2.872 3.214 1.00 0.00 O ATOM 920 CB ASN A 59 2.704 -0.161 3.038 1.00 0.00 C ATOM 921 CG ASN A 59 3.662 -0.711 1.982 1.00 0.00 C ATOM 922 OD1 ASN A 59 4.693 -1.307 2.286 1.00 0.00 O ATOM 923 ND2 ASN A 59 3.321 -0.484 0.721 1.00 0.00 N ATOM 0 H ASN A 59 4.828 -0.377 4.295 1.00 0.00 H new ATOM 0 HA ASN A 59 2.031 -0.441 5.050 1.00 0.00 H new ATOM 0 HB2 ASN A 59 1.682 -0.259 2.671 1.00 0.00 H new ATOM 0 HB3 ASN A 59 2.896 0.904 3.166 1.00 0.00 H new ATOM 0 HD21 ASN A 59 3.923 -0.808 -0.036 1.00 0.00 H new ATOM 0 HD22 ASN A 59 2.457 0.014 0.508 1.00 0.00 H new ATOM 930 N LYS A 60 2.595 -3.036 5.439 1.00 0.00 N ATOM 931 CA LYS A 60 2.321 -4.463 5.490 1.00 0.00 C ATOM 932 C LYS A 60 0.808 -4.710 5.383 1.00 0.00 C ATOM 933 O LYS A 60 0.421 -5.611 4.603 1.00 0.00 O ATOM 934 CB LYS A 60 2.944 -5.108 6.746 1.00 0.00 C ATOM 935 CG LYS A 60 3.196 -4.217 7.979 1.00 0.00 C ATOM 936 CD LYS A 60 1.986 -3.483 8.584 1.00 0.00 C ATOM 937 CE LYS A 60 1.026 -4.367 9.394 1.00 0.00 C ATOM 938 NZ LYS A 60 0.265 -5.300 8.547 1.00 0.00 N ATOM 939 OXT LYS A 60 0.050 -4.008 6.087 1.00 0.00 O ATOM 0 H LYS A 60 2.815 -2.620 6.344 1.00 0.00 H new ATOM 0 HA LYS A 60 2.794 -4.948 4.636 1.00 0.00 H new ATOM 0 HB2 LYS A 60 2.295 -5.927 7.055 1.00 0.00 H new ATOM 0 HB3 LYS A 60 3.897 -5.549 6.455 1.00 0.00 H new ATOM 0 HG2 LYS A 60 3.637 -4.838 8.759 1.00 0.00 H new ATOM 0 HG3 LYS A 60 3.941 -3.470 7.707 1.00 0.00 H new ATOM 0 HD2 LYS A 60 2.351 -2.684 9.229 1.00 0.00 H new ATOM 0 HD3 LYS A 60 1.426 -3.011 7.777 1.00 0.00 H new ATOM 0 HE2 LYS A 60 1.594 -4.933 10.132 1.00 0.00 H new ATOM 0 HE3 LYS A 60 0.331 -3.733 9.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -0.590 -5.608 9.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -0.007 -4.824 7.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 0.854 -6.128 8.326 1.00 0.00 H new TER 953 LYS A 60