USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 487 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 24 MET CE :methyl -122:sc= -2.16 (180deg=-4.15!) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 1 LEU N :NH3+ -112:sc= 0.212 (180deg=0) USER MOD Set 2.2: A 19 ASN : amide:sc= -0.833 K(o=-0.62,f=-4.1!) USER MOD Single : A 2 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.00696) USER MOD Single : A 4 ASN : amide:sc= -2.41 K(o=-2.4,f=-10!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -121:sc= 0.895 (180deg=-1.82!) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -129:sc= -1.27 (180deg=-2.8!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= -3.22! C(o=-3.2!,f=-10!) USER MOD Single : A 46 SER OG : rot -42:sc= 0.767 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= -0.361 K(o=-0.36,f=-3.7!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -1.93! USER MOD Single : A 60 ASN : amide:sc= -2.38! C(o=-2.4!,f=-17!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 5.659 12.314 -2.082 1.00 0.00 N ATOM 2 CA LEU A 1 5.564 11.263 -1.083 1.00 0.00 C ATOM 3 C LEU A 1 6.425 10.074 -1.516 1.00 0.00 C ATOM 4 O LEU A 1 6.513 9.767 -2.703 1.00 0.00 O ATOM 5 CB LEU A 1 4.100 10.899 -0.825 1.00 0.00 C ATOM 6 CG LEU A 1 3.564 11.226 0.570 1.00 0.00 C ATOM 7 CD1 LEU A 1 2.248 12.004 0.484 1.00 0.00 C ATOM 8 CD2 LEU A 1 3.427 9.958 1.416 1.00 0.00 C ATOM 0 H1 LEU A 1 6.166 13.129 -1.681 1.00 0.00 H new ATOM 0 H2 LEU A 1 6.176 11.959 -2.912 1.00 0.00 H new ATOM 0 H3 LEU A 1 4.703 12.608 -2.369 1.00 0.00 H new ATOM 0 HA LEU A 1 5.956 11.610 -0.127 1.00 0.00 H new ATOM 0 HB2 LEU A 1 3.483 11.416 -1.560 1.00 0.00 H new ATOM 0 HB3 LEU A 1 3.976 9.830 -0.999 1.00 0.00 H new ATOM 0 HG LEU A 1 4.286 11.871 1.071 1.00 0.00 H new ATOM 0 HD11 LEU A 1 1.889 12.224 1.489 1.00 0.00 H new ATOM 0 HD12 LEU A 1 2.412 12.937 -0.055 1.00 0.00 H new ATOM 0 HD13 LEU A 1 1.505 11.406 -0.044 1.00 0.00 H new ATOM 0 HD21 LEU A 1 3.044 10.219 2.403 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.737 9.269 0.929 1.00 0.00 H new ATOM 0 HD23 LEU A 1 4.402 9.482 1.519 1.00 0.00 H new ATOM 20 N LYS A 2 7.038 9.438 -0.529 1.00 0.00 N ATOM 21 CA LYS A 2 7.890 8.291 -0.793 1.00 0.00 C ATOM 22 C LYS A 2 7.175 7.016 -0.337 1.00 0.00 C ATOM 23 O LYS A 2 6.836 6.877 0.838 1.00 0.00 O ATOM 24 CB LYS A 2 9.266 8.486 -0.155 1.00 0.00 C ATOM 25 CG LYS A 2 10.004 9.663 -0.796 1.00 0.00 C ATOM 26 CD LYS A 2 11.434 9.771 -0.260 1.00 0.00 C ATOM 27 CE LYS A 2 11.588 10.990 0.651 1.00 0.00 C ATOM 28 NZ LYS A 2 11.608 12.235 -0.149 1.00 0.00 N ATOM 0 H LYS A 2 6.962 9.695 0.455 1.00 0.00 H new ATOM 0 HA LYS A 2 8.073 8.190 -1.863 1.00 0.00 H new ATOM 0 HB2 LYS A 2 9.153 8.662 0.915 1.00 0.00 H new ATOM 0 HB3 LYS A 2 9.856 7.577 -0.269 1.00 0.00 H new ATOM 0 HG2 LYS A 2 10.026 9.537 -1.878 1.00 0.00 H new ATOM 0 HG3 LYS A 2 9.465 10.589 -0.594 1.00 0.00 H new ATOM 0 HD2 LYS A 2 11.689 8.866 0.292 1.00 0.00 H new ATOM 0 HD3 LYS A 2 12.134 9.844 -1.093 1.00 0.00 H new ATOM 0 HE2 LYS A 2 10.766 11.023 1.366 1.00 0.00 H new ATOM 0 HE3 LYS A 2 12.509 10.906 1.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 11.831 13.041 0.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 12.331 12.158 -0.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 10.676 12.382 -0.586 1.00 0.00 H new ATOM 42 N CYS A 3 6.970 6.118 -1.289 1.00 0.00 N ATOM 43 CA CYS A 3 6.303 4.861 -1.000 1.00 0.00 C ATOM 44 C CYS A 3 7.322 3.729 -1.156 1.00 0.00 C ATOM 45 O CYS A 3 8.281 3.855 -1.915 1.00 0.00 O ATOM 46 CB CYS A 3 5.077 4.652 -1.890 1.00 0.00 C ATOM 47 SG CYS A 3 4.006 6.124 -2.080 1.00 0.00 S ATOM 0 H CYS A 3 7.254 6.236 -2.261 1.00 0.00 H new ATOM 0 HA CYS A 3 5.928 4.873 0.023 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.412 4.334 -2.877 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.481 3.837 -1.478 1.00 0.00 H new ATOM 52 N ASN A 4 7.077 2.651 -0.427 1.00 0.00 N ATOM 53 CA ASN A 4 7.961 1.498 -0.475 1.00 0.00 C ATOM 54 C ASN A 4 7.331 0.414 -1.351 1.00 0.00 C ATOM 55 O ASN A 4 6.156 0.502 -1.705 1.00 0.00 O ATOM 56 CB ASN A 4 8.177 0.911 0.921 1.00 0.00 C ATOM 57 CG ASN A 4 8.433 2.017 1.948 1.00 0.00 C ATOM 58 OD1 ASN A 4 8.673 3.166 1.615 1.00 0.00 O ATOM 59 ND2 ASN A 4 8.368 1.607 3.212 1.00 0.00 N ATOM 0 H ASN A 4 6.279 2.551 0.201 1.00 0.00 H new ATOM 0 HA ASN A 4 8.918 1.824 -0.881 1.00 0.00 H new ATOM 0 HB2 ASN A 4 7.302 0.332 1.215 1.00 0.00 H new ATOM 0 HB3 ASN A 4 9.023 0.223 0.903 1.00 0.00 H new ATOM 0 HD21 ASN A 4 8.524 2.270 3.972 1.00 0.00 H new ATOM 0 HD22 ASN A 4 8.163 0.630 3.421 1.00 0.00 H new ATOM 66 N LYS A 5 8.141 -0.583 -1.677 1.00 0.00 N ATOM 67 CA LYS A 5 7.676 -1.683 -2.505 1.00 0.00 C ATOM 68 C LYS A 5 7.181 -2.819 -1.607 1.00 0.00 C ATOM 69 O LYS A 5 6.881 -2.601 -0.434 1.00 0.00 O ATOM 70 CB LYS A 5 8.768 -2.109 -3.489 1.00 0.00 C ATOM 71 CG LYS A 5 9.305 -0.906 -4.267 1.00 0.00 C ATOM 72 CD LYS A 5 10.825 -0.804 -4.137 1.00 0.00 C ATOM 73 CE LYS A 5 11.323 0.574 -4.580 1.00 0.00 C ATOM 74 NZ LYS A 5 12.174 0.454 -5.785 1.00 0.00 N ATOM 0 H LYS A 5 9.115 -0.652 -1.383 1.00 0.00 H new ATOM 0 HA LYS A 5 6.830 -1.369 -3.117 1.00 0.00 H new ATOM 0 HB2 LYS A 5 9.583 -2.590 -2.948 1.00 0.00 H new ATOM 0 HB3 LYS A 5 8.368 -2.847 -4.184 1.00 0.00 H new ATOM 0 HG2 LYS A 5 9.032 -0.997 -5.318 1.00 0.00 H new ATOM 0 HG3 LYS A 5 8.842 0.008 -3.895 1.00 0.00 H new ATOM 0 HD2 LYS A 5 11.118 -0.985 -3.103 1.00 0.00 H new ATOM 0 HD3 LYS A 5 11.298 -1.577 -4.742 1.00 0.00 H new ATOM 0 HE2 LYS A 5 10.474 1.224 -4.790 1.00 0.00 H new ATOM 0 HE3 LYS A 5 11.888 1.040 -3.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 12.504 1.398 -6.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 12.994 -0.149 -5.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 11.623 0.029 -6.558 1.00 0.00 H new ATOM 88 N LEU A 6 7.111 -4.005 -2.192 1.00 0.00 N ATOM 89 CA LEU A 6 6.657 -5.175 -1.460 1.00 0.00 C ATOM 90 C LEU A 6 7.447 -5.293 -0.155 1.00 0.00 C ATOM 91 O LEU A 6 6.904 -5.703 0.870 1.00 0.00 O ATOM 92 CB LEU A 6 6.736 -6.423 -2.341 1.00 0.00 C ATOM 93 CG LEU A 6 5.777 -7.559 -1.982 1.00 0.00 C ATOM 94 CD1 LEU A 6 6.182 -8.223 -0.664 1.00 0.00 C ATOM 95 CD2 LEU A 6 4.329 -7.067 -1.953 1.00 0.00 C ATOM 0 H LEU A 6 7.361 -4.181 -3.165 1.00 0.00 H new ATOM 0 HA LEU A 6 5.606 -5.070 -1.189 1.00 0.00 H new ATOM 0 HB2 LEU A 6 6.547 -6.127 -3.373 1.00 0.00 H new ATOM 0 HB3 LEU A 6 7.755 -6.808 -2.301 1.00 0.00 H new ATOM 0 HG LEU A 6 5.843 -8.319 -2.760 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.484 -9.027 -0.432 1.00 0.00 H new ATOM 0 HD12 LEU A 6 7.188 -8.632 -0.757 1.00 0.00 H new ATOM 0 HD13 LEU A 6 6.163 -7.484 0.137 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.669 -7.895 -1.695 1.00 0.00 H new ATOM 0 HD22 LEU A 6 4.228 -6.277 -1.209 1.00 0.00 H new ATOM 0 HD23 LEU A 6 4.057 -6.678 -2.934 1.00 0.00 H new ATOM 107 N VAL A 7 8.718 -4.925 -0.234 1.00 0.00 N ATOM 108 CA VAL A 7 9.588 -4.984 0.927 1.00 0.00 C ATOM 109 C VAL A 7 9.799 -3.571 1.474 1.00 0.00 C ATOM 110 O VAL A 7 10.114 -2.651 0.720 1.00 0.00 O ATOM 111 CB VAL A 7 10.898 -5.687 0.565 1.00 0.00 C ATOM 112 CG1 VAL A 7 11.911 -5.580 1.707 1.00 0.00 C ATOM 113 CG2 VAL A 7 10.649 -7.148 0.188 1.00 0.00 C ATOM 0 H VAL A 7 9.165 -4.585 -1.085 1.00 0.00 H new ATOM 0 HA VAL A 7 9.127 -5.574 1.719 1.00 0.00 H new ATOM 0 HB VAL A 7 11.320 -5.184 -0.305 1.00 0.00 H new ATOM 0 HG11 VAL A 7 12.833 -6.088 1.424 1.00 0.00 H new ATOM 0 HG12 VAL A 7 12.122 -4.530 1.909 1.00 0.00 H new ATOM 0 HG13 VAL A 7 11.500 -6.046 2.603 1.00 0.00 H new ATOM 0 HG21 VAL A 7 11.596 -7.625 -0.065 1.00 0.00 H new ATOM 0 HG22 VAL A 7 10.194 -7.669 1.031 1.00 0.00 H new ATOM 0 HG23 VAL A 7 9.979 -7.193 -0.671 1.00 0.00 H new ATOM 123 N PRO A 8 9.617 -3.442 2.780 1.00 0.00 N ATOM 124 CA PRO A 8 10.138 -2.247 3.517 1.00 0.00 C ATOM 125 C PRO A 8 11.674 -1.932 3.521 1.00 0.00 C ATOM 126 O PRO A 8 12.274 -1.761 4.582 1.00 0.00 O ATOM 127 CB PRO A 8 9.574 -2.465 4.940 1.00 0.00 C ATOM 128 CG PRO A 8 8.447 -3.488 4.791 1.00 0.00 C ATOM 129 CD PRO A 8 8.907 -4.392 3.648 1.00 0.00 C ATOM 0 HA PRO A 8 9.813 -1.348 2.993 1.00 0.00 H new ATOM 0 HB2 PRO A 8 10.347 -2.831 5.615 1.00 0.00 H new ATOM 0 HB3 PRO A 8 9.201 -1.531 5.360 1.00 0.00 H new ATOM 0 HG2 PRO A 8 8.299 -4.054 5.711 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.498 -3.004 4.558 1.00 0.00 H new ATOM 0 HD2 PRO A 8 9.559 -5.193 3.997 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.068 -4.864 3.137 1.00 0.00 H new ATOM 137 N ILE A 9 12.237 -1.873 2.323 1.00 0.00 N ATOM 138 CA ILE A 9 13.654 -1.590 2.175 1.00 0.00 C ATOM 139 C ILE A 9 13.856 -0.610 1.017 1.00 0.00 C ATOM 140 O ILE A 9 14.586 0.370 1.148 1.00 0.00 O ATOM 141 CB ILE A 9 14.447 -2.890 2.028 1.00 0.00 C ATOM 142 CG1 ILE A 9 15.951 -2.629 2.134 1.00 0.00 C ATOM 143 CG2 ILE A 9 14.080 -3.611 0.729 1.00 0.00 C ATOM 144 CD1 ILE A 9 16.397 -2.580 3.596 1.00 0.00 C ATOM 0 H ILE A 9 11.737 -2.016 1.446 1.00 0.00 H new ATOM 0 HA ILE A 9 14.042 -1.107 3.072 1.00 0.00 H new ATOM 0 HB ILE A 9 14.176 -3.551 2.851 1.00 0.00 H new ATOM 0 HG12 ILE A 9 16.498 -3.413 1.609 1.00 0.00 H new ATOM 0 HG13 ILE A 9 16.196 -1.687 1.644 1.00 0.00 H new ATOM 0 HG21 ILE A 9 14.657 -4.532 0.648 1.00 0.00 H new ATOM 0 HG22 ILE A 9 13.016 -3.849 0.733 1.00 0.00 H new ATOM 0 HG23 ILE A 9 14.305 -2.966 -0.121 1.00 0.00 H new ATOM 0 HD11 ILE A 9 17.470 -2.393 3.643 1.00 0.00 H new ATOM 0 HD12 ILE A 9 15.866 -1.780 4.112 1.00 0.00 H new ATOM 0 HD13 ILE A 9 16.173 -3.532 4.077 1.00 0.00 H new ATOM 156 N ALA A 10 13.196 -0.912 -0.092 1.00 0.00 N ATOM 157 CA ALA A 10 13.294 -0.071 -1.272 1.00 0.00 C ATOM 158 C ALA A 10 12.019 0.767 -1.404 1.00 0.00 C ATOM 159 O ALA A 10 10.913 0.236 -1.326 1.00 0.00 O ATOM 160 CB ALA A 10 13.546 -0.945 -2.503 1.00 0.00 C ATOM 0 H ALA A 10 12.592 -1.727 -0.198 1.00 0.00 H new ATOM 0 HA ALA A 10 14.134 0.618 -1.183 1.00 0.00 H new ATOM 0 HB1 ALA A 10 13.620 -0.314 -3.389 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.477 -1.497 -2.373 1.00 0.00 H new ATOM 0 HB3 ALA A 10 12.721 -1.647 -2.626 1.00 0.00 H new ATOM 166 N TYR A 11 12.218 2.061 -1.602 1.00 0.00 N ATOM 167 CA TYR A 11 11.099 2.977 -1.744 1.00 0.00 C ATOM 168 C TYR A 11 11.508 4.222 -2.534 1.00 0.00 C ATOM 169 O TYR A 11 12.636 4.697 -2.413 1.00 0.00 O ATOM 170 CB TYR A 11 10.710 3.393 -0.325 1.00 0.00 C ATOM 171 CG TYR A 11 11.827 4.104 0.443 1.00 0.00 C ATOM 172 CD1 TYR A 11 12.778 3.366 1.119 1.00 0.00 C ATOM 173 CD2 TYR A 11 11.883 5.482 0.460 1.00 0.00 C ATOM 174 CE1 TYR A 11 13.828 4.034 1.842 1.00 0.00 C ATOM 175 CE2 TYR A 11 12.933 6.151 1.183 1.00 0.00 C ATOM 176 CZ TYR A 11 13.854 5.395 1.839 1.00 0.00 C ATOM 177 OH TYR A 11 14.846 6.026 2.522 1.00 0.00 O ATOM 0 H TYR A 11 13.138 2.498 -1.668 1.00 0.00 H new ATOM 0 HA TYR A 11 10.278 2.499 -2.278 1.00 0.00 H new ATOM 0 HB2 TYR A 11 9.842 4.050 -0.375 1.00 0.00 H new ATOM 0 HB3 TYR A 11 10.407 2.507 0.232 1.00 0.00 H new ATOM 0 HD1 TYR A 11 12.734 2.287 1.105 1.00 0.00 H new ATOM 0 HD2 TYR A 11 11.139 6.059 -0.069 1.00 0.00 H new ATOM 0 HE1 TYR A 11 14.578 3.468 2.375 1.00 0.00 H new ATOM 0 HE2 TYR A 11 12.988 7.229 1.204 1.00 0.00 H new ATOM 0 HH TYR A 11 14.740 6.996 2.431 1.00 0.00 H new ATOM 187 N LYS A 12 10.567 4.717 -3.326 1.00 0.00 N ATOM 188 CA LYS A 12 10.815 5.898 -4.134 1.00 0.00 C ATOM 189 C LYS A 12 9.624 6.852 -4.015 1.00 0.00 C ATOM 190 O LYS A 12 8.731 6.637 -3.197 1.00 0.00 O ATOM 191 CB LYS A 12 11.143 5.501 -5.576 1.00 0.00 C ATOM 192 CG LYS A 12 12.328 6.307 -6.110 1.00 0.00 C ATOM 193 CD LYS A 12 12.472 6.134 -7.624 1.00 0.00 C ATOM 194 CE LYS A 12 11.360 6.875 -8.368 1.00 0.00 C ATOM 195 NZ LYS A 12 11.925 7.979 -9.176 1.00 0.00 N ATOM 0 H LYS A 12 9.632 4.321 -3.425 1.00 0.00 H new ATOM 0 HA LYS A 12 11.691 6.433 -3.767 1.00 0.00 H new ATOM 0 HB2 LYS A 12 11.373 4.436 -5.621 1.00 0.00 H new ATOM 0 HB3 LYS A 12 10.271 5.666 -6.210 1.00 0.00 H new ATOM 0 HG2 LYS A 12 12.191 7.362 -5.872 1.00 0.00 H new ATOM 0 HG3 LYS A 12 13.244 5.985 -5.615 1.00 0.00 H new ATOM 0 HD2 LYS A 12 13.443 6.510 -7.946 1.00 0.00 H new ATOM 0 HD3 LYS A 12 12.441 5.074 -7.877 1.00 0.00 H new ATOM 0 HE2 LYS A 12 10.822 6.182 -9.014 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.638 7.271 -7.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 11.157 8.472 -9.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 12.419 8.649 -8.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 12.597 7.593 -9.870 1.00 0.00 H new ATOM 209 N THR A 13 9.649 7.886 -4.844 1.00 0.00 N ATOM 210 CA THR A 13 8.583 8.873 -4.841 1.00 0.00 C ATOM 211 C THR A 13 7.420 8.404 -5.717 1.00 0.00 C ATOM 212 O THR A 13 7.620 8.025 -6.870 1.00 0.00 O ATOM 213 CB THR A 13 9.177 10.211 -5.285 1.00 0.00 C ATOM 214 OG1 THR A 13 9.499 10.870 -4.064 1.00 0.00 O ATOM 215 CG2 THR A 13 8.138 11.125 -5.939 1.00 0.00 C ATOM 0 H THR A 13 10.391 8.061 -5.522 1.00 0.00 H new ATOM 0 HA THR A 13 8.165 9.002 -3.842 1.00 0.00 H new ATOM 0 HB THR A 13 9.994 10.031 -5.984 1.00 0.00 H new ATOM 0 HG1 THR A 13 9.892 11.746 -4.259 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.612 12.061 -6.235 1.00 0.00 H new ATOM 0 HG22 THR A 13 7.724 10.633 -6.819 1.00 0.00 H new ATOM 0 HG23 THR A 13 7.338 11.333 -5.229 1.00 0.00 H new ATOM 223 N CYS A 14 6.230 8.444 -5.136 1.00 0.00 N ATOM 224 CA CYS A 14 5.034 8.028 -5.849 1.00 0.00 C ATOM 225 C CYS A 14 4.808 8.994 -7.013 1.00 0.00 C ATOM 226 O CYS A 14 4.589 10.187 -6.801 1.00 0.00 O ATOM 227 CB CYS A 14 3.819 7.956 -4.922 1.00 0.00 C ATOM 228 SG CYS A 14 3.941 6.705 -3.591 1.00 0.00 S ATOM 0 H CYS A 14 6.068 8.758 -4.179 1.00 0.00 H new ATOM 0 HA CYS A 14 5.172 7.019 -6.238 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.668 8.935 -4.468 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.934 7.743 -5.522 1.00 0.00 H new ATOM 233 N PRO A 15 4.869 8.445 -8.216 1.00 0.00 N ATOM 234 CA PRO A 15 4.909 9.294 -9.451 1.00 0.00 C ATOM 235 C PRO A 15 3.740 10.292 -9.758 1.00 0.00 C ATOM 236 O PRO A 15 2.829 10.454 -8.948 1.00 0.00 O ATOM 237 CB PRO A 15 5.101 8.243 -10.568 1.00 0.00 C ATOM 238 CG PRO A 15 4.556 6.930 -10.005 1.00 0.00 C ATOM 239 CD PRO A 15 4.897 6.986 -8.518 1.00 0.00 C ATOM 0 HA PRO A 15 5.699 10.036 -9.336 1.00 0.00 H new ATOM 0 HB2 PRO A 15 4.566 8.532 -11.473 1.00 0.00 H new ATOM 0 HB3 PRO A 15 6.153 8.146 -10.837 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.481 6.845 -10.164 1.00 0.00 H new ATOM 0 HG3 PRO A 15 5.018 6.068 -10.487 1.00 0.00 H new ATOM 0 HD2 PRO A 15 4.172 6.437 -7.918 1.00 0.00 H new ATOM 0 HD3 PRO A 15 5.875 6.551 -8.313 1.00 0.00 H new ATOM 247 N GLU A 16 3.827 10.913 -10.925 1.00 0.00 N ATOM 248 CA GLU A 16 2.813 11.867 -11.342 1.00 0.00 C ATOM 249 C GLU A 16 1.427 11.219 -11.301 1.00 0.00 C ATOM 250 O GLU A 16 1.132 10.324 -12.092 1.00 0.00 O ATOM 251 CB GLU A 16 3.120 12.419 -12.735 1.00 0.00 C ATOM 252 CG GLU A 16 2.169 13.564 -13.093 1.00 0.00 C ATOM 253 CD GLU A 16 2.547 14.844 -12.345 1.00 0.00 C ATOM 254 OE1 GLU A 16 2.055 15.004 -11.207 1.00 0.00 O ATOM 255 OE2 GLU A 16 3.319 15.635 -12.929 1.00 0.00 O ATOM 0 H GLU A 16 4.584 10.774 -11.595 1.00 0.00 H new ATOM 0 HA GLU A 16 2.821 12.706 -10.646 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.150 12.773 -12.771 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.030 11.622 -13.474 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.199 13.744 -14.168 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.146 13.282 -12.845 1.00 0.00 H new ATOM 262 N GLY A 17 0.612 11.698 -10.372 1.00 0.00 N ATOM 263 CA GLY A 17 -0.735 11.177 -10.218 1.00 0.00 C ATOM 264 C GLY A 17 -0.885 10.427 -8.893 1.00 0.00 C ATOM 265 O GLY A 17 -1.923 10.517 -8.238 1.00 0.00 O ATOM 0 H GLY A 17 0.859 12.441 -9.719 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.453 11.996 -10.259 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.967 10.508 -11.047 1.00 0.00 H new ATOM 269 N LYS A 18 0.166 9.703 -8.538 1.00 0.00 N ATOM 270 CA LYS A 18 0.165 8.937 -7.303 1.00 0.00 C ATOM 271 C LYS A 18 1.041 9.646 -6.267 1.00 0.00 C ATOM 272 O LYS A 18 2.261 9.694 -6.411 1.00 0.00 O ATOM 273 CB LYS A 18 0.578 7.489 -7.569 1.00 0.00 C ATOM 274 CG LYS A 18 -0.607 6.665 -8.076 1.00 0.00 C ATOM 275 CD LYS A 18 -0.318 6.081 -9.460 1.00 0.00 C ATOM 276 CE LYS A 18 -1.594 5.530 -10.101 1.00 0.00 C ATOM 277 NZ LYS A 18 -1.322 4.239 -10.772 1.00 0.00 N ATOM 0 H LYS A 18 1.024 9.630 -9.084 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.842 8.885 -6.889 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.383 7.466 -8.304 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.969 7.045 -6.654 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.820 5.858 -7.374 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.498 7.292 -8.121 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.112 6.851 -10.101 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.423 5.286 -9.376 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.362 5.396 -9.339 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.984 6.247 -10.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.198 3.880 -11.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.605 4.377 -11.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.971 3.552 -10.074 1.00 0.00 H new ATOM 291 N ASN A 19 0.383 10.178 -5.247 1.00 0.00 N ATOM 292 CA ASN A 19 1.086 10.881 -4.189 1.00 0.00 C ATOM 293 C ASN A 19 0.853 10.159 -2.860 1.00 0.00 C ATOM 294 O ASN A 19 1.671 10.255 -1.946 1.00 0.00 O ATOM 295 CB ASN A 19 0.572 12.315 -4.044 1.00 0.00 C ATOM 296 CG ASN A 19 1.656 13.231 -3.471 1.00 0.00 C ATOM 297 OD1 ASN A 19 2.749 12.807 -3.133 1.00 0.00 O ATOM 298 ND2 ASN A 19 1.294 14.507 -3.383 1.00 0.00 N ATOM 0 H ASN A 19 -0.630 10.136 -5.132 1.00 0.00 H new ATOM 0 HA ASN A 19 2.145 10.902 -4.444 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.250 12.690 -5.016 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -0.302 12.328 -3.392 1.00 0.00 H new ATOM 0 HD21 ASN A 19 1.947 15.198 -3.015 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.363 14.795 -3.684 1.00 0.00 H new ATOM 305 N LEU A 20 -0.266 9.453 -2.795 1.00 0.00 N ATOM 306 CA LEU A 20 -0.617 8.715 -1.594 1.00 0.00 C ATOM 307 C LEU A 20 -0.130 7.271 -1.728 1.00 0.00 C ATOM 308 O LEU A 20 -0.025 6.747 -2.835 1.00 0.00 O ATOM 309 CB LEU A 20 -2.115 8.835 -1.310 1.00 0.00 C ATOM 310 CG LEU A 20 -2.644 10.253 -1.083 1.00 0.00 C ATOM 311 CD1 LEU A 20 -4.081 10.390 -1.585 1.00 0.00 C ATOM 312 CD2 LEU A 20 -2.508 10.661 0.386 1.00 0.00 C ATOM 0 H LEU A 20 -0.942 9.376 -3.555 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.117 9.141 -0.725 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.659 8.395 -2.146 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.346 8.237 -0.429 1.00 0.00 H new ATOM 0 HG LEU A 20 -2.033 10.942 -1.666 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.432 11.407 -1.411 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.116 10.171 -2.652 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.722 9.689 -1.050 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.891 11.673 0.520 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.078 9.972 1.009 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.458 10.629 0.677 1.00 0.00 H new ATOM 324 N CYS A 21 0.154 6.668 -0.582 1.00 0.00 N ATOM 325 CA CYS A 21 0.628 5.294 -0.557 1.00 0.00 C ATOM 326 C CYS A 21 -0.421 4.438 0.155 1.00 0.00 C ATOM 327 O CYS A 21 -1.122 4.920 1.044 1.00 0.00 O ATOM 328 CB CYS A 21 2.003 5.182 0.105 1.00 0.00 C ATOM 329 SG CYS A 21 3.171 6.524 -0.319 1.00 0.00 S ATOM 0 H CYS A 21 0.065 7.105 0.335 1.00 0.00 H new ATOM 0 HA CYS A 21 0.759 4.932 -1.577 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.869 5.164 1.187 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.450 4.228 -0.177 1.00 0.00 H new ATOM 334 N TYR A 22 -0.496 3.182 -0.262 1.00 0.00 N ATOM 335 CA TYR A 22 -1.448 2.254 0.325 1.00 0.00 C ATOM 336 C TYR A 22 -0.869 0.840 0.384 1.00 0.00 C ATOM 337 O TYR A 22 0.078 0.521 -0.335 1.00 0.00 O ATOM 338 CB TYR A 22 -2.665 2.256 -0.602 1.00 0.00 C ATOM 339 CG TYR A 22 -2.472 1.445 -1.885 1.00 0.00 C ATOM 340 CD1 TYR A 22 -2.427 0.068 -1.830 1.00 0.00 C ATOM 341 CD2 TYR A 22 -2.341 2.093 -3.096 1.00 0.00 C ATOM 342 CE1 TYR A 22 -2.245 -0.696 -3.037 1.00 0.00 C ATOM 343 CE2 TYR A 22 -2.159 1.329 -4.305 1.00 0.00 C ATOM 344 CZ TYR A 22 -2.120 -0.027 -4.215 1.00 0.00 C ATOM 345 OH TYR A 22 -1.949 -0.748 -5.355 1.00 0.00 O ATOM 0 H TYR A 22 0.087 2.786 -0.999 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.698 2.553 1.343 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.523 1.859 -0.059 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.905 3.286 -0.868 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.528 -0.438 -0.881 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -2.375 3.172 -3.138 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -2.209 -1.775 -3.008 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.056 1.822 -5.260 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.875 -0.139 -6.119 1.00 0.00 H new ATOM 355 N LYS A 23 -1.461 0.027 1.247 1.00 0.00 N ATOM 356 CA LYS A 23 -1.016 -1.346 1.410 1.00 0.00 C ATOM 357 C LYS A 23 -2.221 -2.235 1.719 1.00 0.00 C ATOM 358 O LYS A 23 -2.869 -2.073 2.752 1.00 0.00 O ATOM 359 CB LYS A 23 0.095 -1.429 2.459 1.00 0.00 C ATOM 360 CG LYS A 23 -0.180 -0.478 3.625 1.00 0.00 C ATOM 361 CD LYS A 23 1.029 -0.389 4.558 1.00 0.00 C ATOM 362 CE LYS A 23 1.038 0.939 5.318 1.00 0.00 C ATOM 363 NZ LYS A 23 1.594 0.754 6.677 1.00 0.00 N ATOM 0 H LYS A 23 -2.246 0.294 1.841 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.576 -1.716 0.484 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.175 -2.451 2.830 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.052 -1.181 2.001 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.421 0.513 3.241 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.050 -0.824 4.183 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.008 -1.217 5.266 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.948 -0.487 3.979 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.631 1.673 4.773 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.024 1.334 5.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.886 1.039 7.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.840 -0.247 6.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.447 1.339 6.786 1.00 0.00 H new ATOM 377 N MET A 24 -2.488 -3.156 0.804 1.00 0.00 N ATOM 378 CA MET A 24 -3.604 -4.072 0.965 1.00 0.00 C ATOM 379 C MET A 24 -3.159 -5.363 1.654 1.00 0.00 C ATOM 380 O MET A 24 -2.159 -5.966 1.266 1.00 0.00 O ATOM 381 CB MET A 24 -4.196 -4.402 -0.406 1.00 0.00 C ATOM 382 CG MET A 24 -5.241 -3.364 -0.817 1.00 0.00 C ATOM 383 SD MET A 24 -4.554 -2.254 -2.035 1.00 0.00 S ATOM 384 CE MET A 24 -5.405 -2.831 -3.494 1.00 0.00 C ATOM 0 H MET A 24 -1.950 -3.287 -0.052 1.00 0.00 H new ATOM 0 HA MET A 24 -4.357 -3.591 1.589 1.00 0.00 H new ATOM 0 HB2 MET A 24 -3.401 -4.437 -1.150 1.00 0.00 H new ATOM 0 HB3 MET A 24 -4.652 -5.392 -0.380 1.00 0.00 H new ATOM 0 HG2 MET A 24 -6.121 -3.863 -1.223 1.00 0.00 H new ATOM 0 HG3 MET A 24 -5.569 -2.801 0.057 1.00 0.00 H new ATOM 0 HE1 MET A 24 -4.675 -3.140 -4.242 1.00 0.00 H new ATOM 0 HE2 MET A 24 -6.039 -3.678 -3.234 1.00 0.00 H new ATOM 0 HE3 MET A 24 -6.021 -2.027 -3.898 1.00 0.00 H new ATOM 394 N PHE A 25 -3.924 -5.751 2.665 1.00 0.00 N ATOM 395 CA PHE A 25 -3.621 -6.959 3.412 1.00 0.00 C ATOM 396 C PHE A 25 -4.691 -8.029 3.181 1.00 0.00 C ATOM 397 O PHE A 25 -5.874 -7.789 3.418 1.00 0.00 O ATOM 398 CB PHE A 25 -3.608 -6.578 4.893 1.00 0.00 C ATOM 399 CG PHE A 25 -2.626 -5.457 5.238 1.00 0.00 C ATOM 400 CD1 PHE A 25 -2.929 -4.168 4.927 1.00 0.00 C ATOM 401 CD2 PHE A 25 -1.451 -5.749 5.858 1.00 0.00 C ATOM 402 CE1 PHE A 25 -2.017 -3.127 5.248 1.00 0.00 C ATOM 403 CE2 PHE A 25 -0.540 -4.709 6.178 1.00 0.00 C ATOM 404 CZ PHE A 25 -0.843 -3.420 5.867 1.00 0.00 C ATOM 0 H PHE A 25 -4.753 -5.249 2.984 1.00 0.00 H new ATOM 0 HA PHE A 25 -2.663 -7.366 3.089 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.612 -6.271 5.188 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.358 -7.460 5.482 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.863 -3.936 4.436 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -1.211 -6.772 6.107 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.256 -2.103 5.000 1.00 0.00 H new ATOM 0 HE2 PHE A 25 0.394 -4.941 6.668 1.00 0.00 H new ATOM 0 HZ PHE A 25 -0.150 -2.629 6.112 1.00 0.00 H new ATOM 414 N MET A 26 -4.237 -9.186 2.722 1.00 0.00 N ATOM 415 CA MET A 26 -5.141 -10.292 2.457 1.00 0.00 C ATOM 416 C MET A 26 -5.433 -11.079 3.736 1.00 0.00 C ATOM 417 O MET A 26 -4.643 -11.057 4.678 1.00 0.00 O ATOM 418 CB MET A 26 -4.516 -11.224 1.416 1.00 0.00 C ATOM 419 CG MET A 26 -5.556 -11.676 0.390 1.00 0.00 C ATOM 420 SD MET A 26 -5.946 -13.400 0.634 1.00 0.00 S ATOM 421 CE MET A 26 -4.882 -14.135 -0.597 1.00 0.00 C ATOM 0 H MET A 26 -3.255 -9.381 2.527 1.00 0.00 H new ATOM 0 HA MET A 26 -6.080 -9.887 2.079 1.00 0.00 H new ATOM 0 HB2 MET A 26 -3.698 -10.712 0.909 1.00 0.00 H new ATOM 0 HB3 MET A 26 -4.088 -12.095 1.913 1.00 0.00 H new ATOM 0 HG2 MET A 26 -6.459 -11.073 0.486 1.00 0.00 H new ATOM 0 HG3 MET A 26 -5.175 -11.520 -0.619 1.00 0.00 H new ATOM 0 HE1 MET A 26 -5.001 -15.218 -0.581 1.00 0.00 H new ATOM 0 HE2 MET A 26 -5.150 -13.755 -1.583 1.00 0.00 H new ATOM 0 HE3 MET A 26 -3.845 -13.881 -0.380 1.00 0.00 H new ATOM 431 N MET A 27 -6.573 -11.755 3.729 1.00 0.00 N ATOM 432 CA MET A 27 -6.981 -12.547 4.877 1.00 0.00 C ATOM 433 C MET A 27 -7.007 -11.697 6.148 1.00 0.00 C ATOM 434 O MET A 27 -8.061 -11.205 6.548 1.00 0.00 O ATOM 435 CB MET A 27 -6.009 -13.714 5.063 1.00 0.00 C ATOM 436 CG MET A 27 -6.403 -14.902 4.183 1.00 0.00 C ATOM 437 SD MET A 27 -7.204 -16.154 5.169 1.00 0.00 S ATOM 438 CE MET A 27 -8.798 -16.208 4.369 1.00 0.00 C ATOM 0 H MET A 27 -7.227 -11.770 2.946 1.00 0.00 H new ATOM 0 HA MET A 27 -7.987 -12.925 4.695 1.00 0.00 H new ATOM 0 HB2 MET A 27 -4.998 -13.393 4.814 1.00 0.00 H new ATOM 0 HB3 MET A 27 -5.998 -14.020 6.109 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.072 -14.570 3.389 1.00 0.00 H new ATOM 0 HG3 MET A 27 -5.518 -15.318 3.702 1.00 0.00 H new ATOM 0 HE1 MET A 27 -9.429 -16.946 4.864 1.00 0.00 H new ATOM 0 HE2 MET A 27 -9.270 -15.227 4.431 1.00 0.00 H new ATOM 0 HE3 MET A 27 -8.671 -16.484 3.322 1.00 0.00 H new ATOM 448 N SER A 28 -5.835 -11.549 6.748 1.00 0.00 N ATOM 449 CA SER A 28 -5.710 -10.766 7.966 1.00 0.00 C ATOM 450 C SER A 28 -4.605 -9.720 7.805 1.00 0.00 C ATOM 451 O SER A 28 -3.633 -9.944 7.086 1.00 0.00 O ATOM 452 CB SER A 28 -5.419 -11.664 9.170 1.00 0.00 C ATOM 453 OG SER A 28 -6.577 -12.374 9.599 1.00 0.00 O ATOM 0 H SER A 28 -4.963 -11.958 6.413 1.00 0.00 H new ATOM 0 HA SER A 28 -6.658 -10.259 8.145 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.634 -12.374 8.911 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.041 -11.057 9.992 1.00 0.00 H new ATOM 0 HG SER A 28 -6.349 -12.937 10.368 1.00 0.00 H new ATOM 459 N ASP A 29 -4.793 -8.598 8.485 1.00 0.00 N ATOM 460 CA ASP A 29 -3.826 -7.517 8.425 1.00 0.00 C ATOM 461 C ASP A 29 -2.949 -7.554 9.680 1.00 0.00 C ATOM 462 O ASP A 29 -1.857 -6.988 9.695 1.00 0.00 O ATOM 463 CB ASP A 29 -4.522 -6.156 8.377 1.00 0.00 C ATOM 464 CG ASP A 29 -5.963 -6.148 8.889 1.00 0.00 C ATOM 465 OD1 ASP A 29 -6.839 -6.620 8.131 1.00 0.00 O ATOM 466 OD2 ASP A 29 -6.158 -5.671 10.028 1.00 0.00 O ATOM 0 H ASP A 29 -5.601 -8.415 9.080 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.229 -7.649 7.523 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -3.940 -5.446 8.965 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -4.516 -5.798 7.347 1.00 0.00 H new ATOM 471 N LEU A 30 -3.460 -8.226 10.701 1.00 0.00 N ATOM 472 CA LEU A 30 -2.738 -8.344 11.955 1.00 0.00 C ATOM 473 C LEU A 30 -1.275 -8.691 11.667 1.00 0.00 C ATOM 474 O LEU A 30 -0.392 -8.381 12.464 1.00 0.00 O ATOM 475 CB LEU A 30 -3.434 -9.342 12.883 1.00 0.00 C ATOM 476 CG LEU A 30 -4.704 -8.840 13.575 1.00 0.00 C ATOM 477 CD1 LEU A 30 -5.590 -10.009 14.008 1.00 0.00 C ATOM 478 CD2 LEU A 30 -4.361 -7.917 14.746 1.00 0.00 C ATOM 0 H LEU A 30 -4.366 -8.694 10.685 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.742 -7.392 12.486 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.686 -10.231 12.305 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.724 -9.651 13.650 1.00 0.00 H new ATOM 0 HG LEU A 30 -5.275 -8.251 12.857 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.485 -9.625 14.497 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.876 -10.592 13.133 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -5.041 -10.644 14.703 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.280 -7.574 15.220 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -3.758 -8.461 15.473 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.800 -7.058 14.380 1.00 0.00 H new ATOM 490 N THR A 31 -1.066 -9.328 10.524 1.00 0.00 N ATOM 491 CA THR A 31 0.273 -9.720 10.121 1.00 0.00 C ATOM 492 C THR A 31 0.775 -8.818 8.992 1.00 0.00 C ATOM 493 O THR A 31 0.165 -7.792 8.694 1.00 0.00 O ATOM 494 CB THR A 31 0.239 -11.202 9.743 1.00 0.00 C ATOM 495 OG1 THR A 31 -0.605 -11.249 8.596 1.00 0.00 O ATOM 496 CG2 THR A 31 -0.496 -12.054 10.781 1.00 0.00 C ATOM 0 H THR A 31 -1.802 -9.582 9.865 1.00 0.00 H new ATOM 0 HA THR A 31 0.984 -9.594 10.938 1.00 0.00 H new ATOM 0 HB THR A 31 1.258 -11.570 9.626 1.00 0.00 H new ATOM 0 HG1 THR A 31 -0.681 -12.175 8.283 1.00 0.00 H new ATOM 0 HG21 THR A 31 -0.491 -13.097 10.465 1.00 0.00 H new ATOM 0 HG22 THR A 31 0.005 -11.965 11.745 1.00 0.00 H new ATOM 0 HG23 THR A 31 -1.525 -11.707 10.873 1.00 0.00 H new ATOM 504 N ILE A 32 1.883 -9.232 8.395 1.00 0.00 N ATOM 505 CA ILE A 32 2.474 -8.474 7.305 1.00 0.00 C ATOM 506 C ILE A 32 1.540 -8.514 6.095 1.00 0.00 C ATOM 507 O ILE A 32 0.806 -9.484 5.904 1.00 0.00 O ATOM 508 CB ILE A 32 3.888 -8.977 7.008 1.00 0.00 C ATOM 509 CG1 ILE A 32 4.941 -7.999 7.536 1.00 0.00 C ATOM 510 CG2 ILE A 32 4.067 -9.260 5.515 1.00 0.00 C ATOM 511 CD1 ILE A 32 5.324 -8.332 8.979 1.00 0.00 C ATOM 0 H ILE A 32 2.387 -10.083 8.645 1.00 0.00 H new ATOM 0 HA ILE A 32 2.585 -7.427 7.586 1.00 0.00 H new ATOM 0 HB ILE A 32 4.032 -9.920 7.535 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.827 -8.037 6.903 1.00 0.00 H new ATOM 0 HG13 ILE A 32 4.555 -6.981 7.484 1.00 0.00 H new ATOM 0 HG21 ILE A 32 5.081 -9.616 5.331 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.352 -10.021 5.201 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.896 -8.345 4.948 1.00 0.00 H new ATOM 0 HD11 ILE A 32 6.073 -7.622 9.330 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.440 -8.270 9.614 1.00 0.00 H new ATOM 0 HD13 ILE A 32 5.732 -9.342 9.023 1.00 0.00 H new ATOM 523 N PRO A 33 1.596 -7.450 5.308 1.00 0.00 N ATOM 524 CA PRO A 33 0.739 -7.350 4.084 1.00 0.00 C ATOM 525 C PRO A 33 0.962 -8.334 2.884 1.00 0.00 C ATOM 526 O PRO A 33 1.731 -9.289 2.994 1.00 0.00 O ATOM 527 CB PRO A 33 0.916 -5.870 3.676 1.00 0.00 C ATOM 528 CG PRO A 33 2.289 -5.452 4.207 1.00 0.00 C ATOM 529 CD PRO A 33 2.459 -6.259 5.492 1.00 0.00 C ATOM 0 HA PRO A 33 -0.270 -7.671 4.342 1.00 0.00 H new ATOM 0 HB2 PRO A 33 0.864 -5.754 2.593 1.00 0.00 H new ATOM 0 HB3 PRO A 33 0.127 -5.250 4.102 1.00 0.00 H new ATOM 0 HG2 PRO A 33 3.078 -5.676 3.489 1.00 0.00 H new ATOM 0 HG3 PRO A 33 2.331 -4.380 4.402 1.00 0.00 H new ATOM 0 HD2 PRO A 33 3.500 -6.544 5.645 1.00 0.00 H new ATOM 0 HD3 PRO A 33 2.155 -5.681 6.365 1.00 0.00 H new ATOM 537 N VAL A 34 0.271 -8.050 1.790 1.00 0.00 N ATOM 538 CA VAL A 34 0.379 -8.877 0.600 1.00 0.00 C ATOM 539 C VAL A 34 0.853 -8.016 -0.572 1.00 0.00 C ATOM 540 O VAL A 34 1.719 -8.432 -1.343 1.00 0.00 O ATOM 541 CB VAL A 34 -0.954 -9.577 0.327 1.00 0.00 C ATOM 542 CG1 VAL A 34 -1.188 -10.716 1.322 1.00 0.00 C ATOM 543 CG2 VAL A 34 -2.112 -8.579 0.352 1.00 0.00 C ATOM 0 H VAL A 34 -0.366 -7.258 1.703 1.00 0.00 H new ATOM 0 HA VAL A 34 1.120 -9.663 0.747 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.908 -10.010 -0.672 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -2.142 -11.197 1.106 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.385 -11.447 1.234 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.204 -10.316 2.336 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.048 -9.102 0.155 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.161 -8.103 1.332 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.954 -7.819 -0.413 1.00 0.00 H new ATOM 553 N LYS A 35 0.267 -6.833 -0.672 1.00 0.00 N ATOM 554 CA LYS A 35 0.619 -5.910 -1.738 1.00 0.00 C ATOM 555 C LYS A 35 0.452 -4.473 -1.239 1.00 0.00 C ATOM 556 O LYS A 35 -0.313 -4.220 -0.310 1.00 0.00 O ATOM 557 CB LYS A 35 -0.187 -6.219 -3.002 1.00 0.00 C ATOM 558 CG LYS A 35 -1.689 -6.103 -2.736 1.00 0.00 C ATOM 559 CD LYS A 35 -2.428 -5.597 -3.977 1.00 0.00 C ATOM 560 CE LYS A 35 -1.916 -4.217 -4.395 1.00 0.00 C ATOM 561 NZ LYS A 35 -0.931 -4.340 -5.493 1.00 0.00 N ATOM 0 H LYS A 35 -0.450 -6.491 -0.032 1.00 0.00 H new ATOM 0 HA LYS A 35 1.666 -6.032 -2.017 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.099 -5.531 -3.797 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.048 -7.225 -3.351 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -2.086 -7.075 -2.443 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -1.863 -5.423 -1.902 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -2.294 -6.302 -4.797 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.497 -5.545 -3.772 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.751 -3.595 -4.716 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.457 -3.719 -3.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.070 -3.810 -5.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.692 -5.342 -5.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.338 -3.955 -6.369 1.00 0.00 H new ATOM 575 N ARG A 36 1.181 -3.571 -1.878 1.00 0.00 N ATOM 576 CA ARG A 36 1.125 -2.166 -1.511 1.00 0.00 C ATOM 577 C ARG A 36 1.759 -1.305 -2.605 1.00 0.00 C ATOM 578 O ARG A 36 2.817 -1.644 -3.132 1.00 0.00 O ATOM 579 CB ARG A 36 1.850 -1.913 -0.188 1.00 0.00 C ATOM 580 CG ARG A 36 3.347 -2.198 -0.319 1.00 0.00 C ATOM 581 CD ARG A 36 3.941 -2.641 1.019 1.00 0.00 C ATOM 582 NE ARG A 36 3.975 -4.120 1.093 1.00 0.00 N ATOM 583 CZ ARG A 36 4.729 -4.812 1.957 1.00 0.00 C ATOM 584 NH1 ARG A 36 5.516 -4.163 2.827 1.00 0.00 N ATOM 585 NH2 ARG A 36 4.696 -6.150 1.953 1.00 0.00 N ATOM 0 H ARG A 36 1.814 -3.785 -2.648 1.00 0.00 H new ATOM 0 HA ARG A 36 0.075 -1.896 -1.395 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.699 -0.879 0.121 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.423 -2.544 0.591 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.509 -2.974 -1.067 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.861 -1.304 -0.671 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.948 -2.240 1.130 1.00 0.00 H new ATOM 0 HD3 ARG A 36 3.347 -2.241 1.840 1.00 0.00 H new ATOM 0 HE ARG A 36 3.387 -4.645 0.445 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.540 -3.143 2.830 1.00 0.00 H new ATOM 0 HH12 ARG A 36 6.091 -4.689 3.485 1.00 0.00 H new ATOM 0 HH21 ARG A 36 4.096 -6.643 1.292 1.00 0.00 H new ATOM 0 HH22 ARG A 36 5.271 -6.676 2.611 1.00 0.00 H new ATOM 599 N GLY A 37 1.084 -0.207 -2.915 1.00 0.00 N ATOM 600 CA GLY A 37 1.568 0.705 -3.936 1.00 0.00 C ATOM 601 C GLY A 37 1.128 2.141 -3.643 1.00 0.00 C ATOM 602 O GLY A 37 0.792 2.470 -2.507 1.00 0.00 O ATOM 0 H GLY A 37 0.206 0.071 -2.476 1.00 0.00 H new ATOM 0 HA2 GLY A 37 2.656 0.657 -3.985 1.00 0.00 H new ATOM 0 HA3 GLY A 37 1.191 0.397 -4.911 1.00 0.00 H new ATOM 606 N CYS A 38 1.145 2.956 -4.686 1.00 0.00 N ATOM 607 CA CYS A 38 0.753 4.349 -4.555 1.00 0.00 C ATOM 608 C CYS A 38 -0.627 4.521 -5.194 1.00 0.00 C ATOM 609 O CYS A 38 -1.071 3.669 -5.962 1.00 0.00 O ATOM 610 CB CYS A 38 1.789 5.290 -5.174 1.00 0.00 C ATOM 611 SG CYS A 38 3.519 4.956 -4.679 1.00 0.00 S ATOM 0 H CYS A 38 1.424 2.679 -5.627 1.00 0.00 H new ATOM 0 HA CYS A 38 0.701 4.617 -3.500 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.717 5.224 -6.260 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.539 6.315 -4.900 1.00 0.00 H new ATOM 616 N ILE A 39 -1.268 5.630 -4.852 1.00 0.00 N ATOM 617 CA ILE A 39 -2.588 5.924 -5.382 1.00 0.00 C ATOM 618 C ILE A 39 -2.901 7.407 -5.167 1.00 0.00 C ATOM 619 O ILE A 39 -2.144 8.113 -4.501 1.00 0.00 O ATOM 620 CB ILE A 39 -3.631 4.982 -4.777 1.00 0.00 C ATOM 621 CG1 ILE A 39 -4.885 4.918 -5.652 1.00 0.00 C ATOM 622 CG2 ILE A 39 -3.958 5.379 -3.336 1.00 0.00 C ATOM 623 CD1 ILE A 39 -5.391 3.479 -5.779 1.00 0.00 C ATOM 0 H ILE A 39 -0.897 6.335 -4.215 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.615 5.744 -6.457 1.00 0.00 H new ATOM 0 HB ILE A 39 -3.208 3.978 -4.746 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -5.666 5.545 -5.222 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -4.664 5.318 -6.641 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.702 4.694 -2.930 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -3.052 5.332 -2.731 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -4.353 6.395 -3.319 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -6.283 3.461 -6.406 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -4.617 2.860 -6.232 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.634 3.090 -4.790 1.00 0.00 H new ATOM 635 N ASP A 40 -4.014 7.834 -5.741 1.00 0.00 N ATOM 636 CA ASP A 40 -4.435 9.219 -5.621 1.00 0.00 C ATOM 637 C ASP A 40 -5.708 9.288 -4.775 1.00 0.00 C ATOM 638 O ASP A 40 -5.964 10.294 -4.113 1.00 0.00 O ATOM 639 CB ASP A 40 -4.746 9.821 -6.992 1.00 0.00 C ATOM 640 CG ASP A 40 -5.159 11.295 -6.973 1.00 0.00 C ATOM 641 OD1 ASP A 40 -6.129 11.603 -6.245 1.00 0.00 O ATOM 642 OD2 ASP A 40 -4.497 12.079 -7.686 1.00 0.00 O ATOM 0 H ASP A 40 -4.639 7.245 -6.292 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.623 9.779 -5.157 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -3.867 9.714 -7.627 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -5.545 9.241 -7.454 1.00 0.00 H new ATOM 647 N VAL A 41 -6.474 8.208 -4.823 1.00 0.00 N ATOM 648 CA VAL A 41 -7.714 8.134 -4.070 1.00 0.00 C ATOM 649 C VAL A 41 -7.899 6.711 -3.540 1.00 0.00 C ATOM 650 O VAL A 41 -7.841 5.748 -4.303 1.00 0.00 O ATOM 651 CB VAL A 41 -8.882 8.606 -4.937 1.00 0.00 C ATOM 652 CG1 VAL A 41 -10.222 8.331 -4.250 1.00 0.00 C ATOM 653 CG2 VAL A 41 -8.740 10.089 -5.289 1.00 0.00 C ATOM 0 H VAL A 41 -6.259 7.376 -5.373 1.00 0.00 H new ATOM 0 HA VAL A 41 -7.678 8.800 -3.208 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.860 8.038 -5.867 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -11.036 8.676 -4.888 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -10.328 7.260 -4.074 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -10.258 8.860 -3.298 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -9.583 10.399 -5.906 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -8.723 10.680 -4.373 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -7.812 10.245 -5.839 1.00 0.00 H new ATOM 663 N CYS A 42 -8.119 6.623 -2.236 1.00 0.00 N ATOM 664 CA CYS A 42 -8.313 5.333 -1.596 1.00 0.00 C ATOM 665 C CYS A 42 -9.591 4.706 -2.156 1.00 0.00 C ATOM 666 O CYS A 42 -10.677 5.263 -2.007 1.00 0.00 O ATOM 667 CB CYS A 42 -8.361 5.460 -0.071 1.00 0.00 C ATOM 668 SG CYS A 42 -7.986 3.917 0.839 1.00 0.00 S ATOM 0 H CYS A 42 -8.167 7.424 -1.606 1.00 0.00 H new ATOM 0 HA CYS A 42 -7.465 4.684 -1.815 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -7.653 6.229 0.238 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -9.353 5.805 0.220 1.00 0.00 H new ATOM 673 N PRO A 43 -9.419 3.555 -2.790 1.00 0.00 N ATOM 674 CA PRO A 43 -10.582 2.662 -3.098 1.00 0.00 C ATOM 675 C PRO A 43 -11.399 2.003 -1.933 1.00 0.00 C ATOM 676 O PRO A 43 -11.021 2.110 -0.768 1.00 0.00 O ATOM 677 CB PRO A 43 -9.954 1.616 -4.047 1.00 0.00 C ATOM 678 CG PRO A 43 -8.603 2.196 -4.472 1.00 0.00 C ATOM 679 CD PRO A 43 -8.145 3.013 -3.265 1.00 0.00 C ATOM 0 HA PRO A 43 -11.388 3.272 -3.506 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.827 0.658 -3.543 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -10.593 1.439 -4.912 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.890 1.408 -4.712 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -8.700 2.820 -5.361 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.654 2.396 -2.513 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -7.441 3.798 -3.542 1.00 0.00 H new ATOM 687 N LYS A 44 -12.488 1.350 -2.312 1.00 0.00 N ATOM 688 CA LYS A 44 -13.341 0.690 -1.340 1.00 0.00 C ATOM 689 C LYS A 44 -12.666 -0.599 -0.867 1.00 0.00 C ATOM 690 O LYS A 44 -12.276 -1.434 -1.682 1.00 0.00 O ATOM 691 CB LYS A 44 -14.743 0.476 -1.914 1.00 0.00 C ATOM 692 CG LYS A 44 -15.290 1.770 -2.521 1.00 0.00 C ATOM 693 CD LYS A 44 -16.488 1.484 -3.429 1.00 0.00 C ATOM 694 CE LYS A 44 -16.029 1.122 -4.843 1.00 0.00 C ATOM 695 NZ LYS A 44 -16.218 2.268 -5.759 1.00 0.00 N ATOM 0 H LYS A 44 -12.799 1.264 -3.280 1.00 0.00 H new ATOM 0 HA LYS A 44 -13.475 1.321 -0.461 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -14.713 -0.303 -2.676 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -15.413 0.127 -1.128 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -15.587 2.453 -1.725 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -14.506 2.268 -3.092 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -17.077 0.666 -3.013 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -17.138 2.358 -3.466 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -14.979 0.831 -4.827 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -16.593 0.262 -5.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -15.901 2.005 -6.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -17.225 2.528 -5.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -15.661 3.078 -5.421 1.00 0.00 H new ATOM 709 N ASN A 45 -12.549 -0.720 0.448 1.00 0.00 N ATOM 710 CA ASN A 45 -11.928 -1.894 1.038 1.00 0.00 C ATOM 711 C ASN A 45 -12.898 -3.074 0.957 1.00 0.00 C ATOM 712 O ASN A 45 -14.088 -2.888 0.708 1.00 0.00 O ATOM 713 CB ASN A 45 -11.594 -1.657 2.512 1.00 0.00 C ATOM 714 CG ASN A 45 -11.005 -2.916 3.150 1.00 0.00 C ATOM 715 OD1 ASN A 45 -10.324 -3.705 2.515 1.00 0.00 O ATOM 716 ND2 ASN A 45 -11.303 -3.061 4.438 1.00 0.00 N ATOM 0 H ASN A 45 -12.873 -0.025 1.120 1.00 0.00 H new ATOM 0 HA ASN A 45 -11.010 -2.102 0.489 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -10.884 -0.834 2.600 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -12.495 -1.360 3.049 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.956 -3.870 4.954 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -11.878 -2.363 4.910 1.00 0.00 H new ATOM 723 N SER A 46 -12.353 -4.263 1.173 1.00 0.00 N ATOM 724 CA SER A 46 -13.155 -5.473 1.127 1.00 0.00 C ATOM 725 C SER A 46 -13.068 -6.209 2.465 1.00 0.00 C ATOM 726 O SER A 46 -12.399 -5.749 3.389 1.00 0.00 O ATOM 727 CB SER A 46 -12.707 -6.389 -0.014 1.00 0.00 C ATOM 728 OG SER A 46 -11.445 -6.996 0.255 1.00 0.00 O ATOM 0 H SER A 46 -11.366 -4.413 1.380 1.00 0.00 H new ATOM 0 HA SER A 46 -14.191 -5.190 0.942 1.00 0.00 H new ATOM 0 HB2 SER A 46 -13.456 -7.165 -0.172 1.00 0.00 H new ATOM 0 HB3 SER A 46 -12.644 -5.814 -0.938 1.00 0.00 H new ATOM 0 HG SER A 46 -10.840 -6.333 0.649 1.00 0.00 H new ATOM 734 N LEU A 47 -13.754 -7.342 2.528 1.00 0.00 N ATOM 735 CA LEU A 47 -13.761 -8.146 3.737 1.00 0.00 C ATOM 736 C LEU A 47 -12.653 -9.197 3.652 1.00 0.00 C ATOM 737 O LEU A 47 -12.217 -9.729 4.673 1.00 0.00 O ATOM 738 CB LEU A 47 -15.152 -8.737 3.978 1.00 0.00 C ATOM 739 CG LEU A 47 -15.188 -10.136 4.597 1.00 0.00 C ATOM 740 CD1 LEU A 47 -14.835 -10.086 6.085 1.00 0.00 C ATOM 741 CD2 LEU A 47 -16.539 -10.810 4.351 1.00 0.00 C ATOM 0 H LEU A 47 -14.309 -7.721 1.760 1.00 0.00 H new ATOM 0 HA LEU A 47 -13.547 -7.527 4.608 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -15.705 -8.059 4.628 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -15.682 -8.769 3.026 1.00 0.00 H new ATOM 0 HG LEU A 47 -14.430 -10.746 4.106 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -14.868 -11.093 6.501 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -13.833 -9.675 6.208 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -15.553 -9.454 6.608 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -16.538 -11.803 4.801 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -17.332 -10.210 4.798 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -16.712 -10.898 3.278 1.00 0.00 H new ATOM 753 N LEU A 48 -12.227 -9.466 2.427 1.00 0.00 N ATOM 754 CA LEU A 48 -11.178 -10.443 2.196 1.00 0.00 C ATOM 755 C LEU A 48 -9.815 -9.760 2.322 1.00 0.00 C ATOM 756 O LEU A 48 -8.837 -10.388 2.729 1.00 0.00 O ATOM 757 CB LEU A 48 -11.391 -11.151 0.856 1.00 0.00 C ATOM 758 CG LEU A 48 -10.947 -12.614 0.792 1.00 0.00 C ATOM 759 CD1 LEU A 48 -9.469 -12.756 1.163 1.00 0.00 C ATOM 760 CD2 LEU A 48 -11.843 -13.497 1.663 1.00 0.00 C ATOM 0 H LEU A 48 -12.590 -9.023 1.583 1.00 0.00 H new ATOM 0 HA LEU A 48 -11.213 -11.227 2.953 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -12.451 -11.102 0.607 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -10.856 -10.596 0.085 1.00 0.00 H new ATOM 0 HG LEU A 48 -11.055 -12.959 -0.236 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -9.180 -13.806 1.109 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -8.862 -12.176 0.468 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -9.311 -12.387 2.177 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -11.506 -14.532 1.600 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -11.789 -13.161 2.698 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -12.873 -13.429 1.312 1.00 0.00 H new ATOM 772 N VAL A 49 -9.791 -8.485 1.965 1.00 0.00 N ATOM 773 CA VAL A 49 -8.564 -7.711 2.033 1.00 0.00 C ATOM 774 C VAL A 49 -8.812 -6.441 2.849 1.00 0.00 C ATOM 775 O VAL A 49 -9.959 -6.068 3.092 1.00 0.00 O ATOM 776 CB VAL A 49 -8.047 -7.424 0.622 1.00 0.00 C ATOM 777 CG1 VAL A 49 -6.646 -6.811 0.666 1.00 0.00 C ATOM 778 CG2 VAL A 49 -8.065 -8.691 -0.236 1.00 0.00 C ATOM 0 H VAL A 49 -10.603 -7.968 1.627 1.00 0.00 H new ATOM 0 HA VAL A 49 -7.783 -8.277 2.541 1.00 0.00 H new ATOM 0 HB VAL A 49 -8.716 -6.697 0.161 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -6.302 -6.617 -0.350 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -6.676 -5.875 1.224 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -5.961 -7.504 1.155 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -7.693 -8.460 -1.234 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -7.430 -9.449 0.222 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -9.085 -9.068 -0.307 1.00 0.00 H new ATOM 788 N LYS A 50 -7.718 -5.809 3.248 1.00 0.00 N ATOM 789 CA LYS A 50 -7.802 -4.587 4.030 1.00 0.00 C ATOM 790 C LYS A 50 -6.978 -3.492 3.351 1.00 0.00 C ATOM 791 O LYS A 50 -5.757 -3.601 3.253 1.00 0.00 O ATOM 792 CB LYS A 50 -7.396 -4.852 5.482 1.00 0.00 C ATOM 793 CG LYS A 50 -7.922 -3.753 6.408 1.00 0.00 C ATOM 794 CD LYS A 50 -6.805 -3.208 7.301 1.00 0.00 C ATOM 795 CE LYS A 50 -7.313 -2.056 8.172 1.00 0.00 C ATOM 796 NZ LYS A 50 -8.114 -2.577 9.302 1.00 0.00 N ATOM 0 H LYS A 50 -6.768 -6.120 3.044 1.00 0.00 H new ATOM 0 HA LYS A 50 -8.831 -4.231 4.070 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -7.785 -5.819 5.801 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -6.310 -4.906 5.556 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -8.345 -2.943 5.814 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -8.727 -4.148 7.027 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.420 -4.006 7.936 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -5.976 -2.863 6.683 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -6.469 -1.479 8.551 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -7.919 -1.377 7.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -8.451 -1.783 9.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -8.929 -3.108 8.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -7.525 -3.207 9.884 1.00 0.00 H new ATOM 810 N TYR A 51 -7.678 -2.463 2.899 1.00 0.00 N ATOM 811 CA TYR A 51 -7.027 -1.349 2.231 1.00 0.00 C ATOM 812 C TYR A 51 -6.564 -0.299 3.242 1.00 0.00 C ATOM 813 O TYR A 51 -7.384 0.349 3.891 1.00 0.00 O ATOM 814 CB TYR A 51 -8.084 -0.728 1.316 1.00 0.00 C ATOM 815 CG TYR A 51 -8.208 -1.413 -0.046 1.00 0.00 C ATOM 816 CD1 TYR A 51 -8.299 -2.788 -0.123 1.00 0.00 C ATOM 817 CD2 TYR A 51 -8.229 -0.655 -1.200 1.00 0.00 C ATOM 818 CE1 TYR A 51 -8.415 -3.432 -1.405 1.00 0.00 C ATOM 819 CE2 TYR A 51 -8.345 -1.299 -2.482 1.00 0.00 C ATOM 820 CZ TYR A 51 -8.433 -2.655 -2.522 1.00 0.00 C ATOM 821 OH TYR A 51 -8.542 -3.264 -3.733 1.00 0.00 O ATOM 0 H TYR A 51 -8.691 -2.377 2.982 1.00 0.00 H new ATOM 0 HA TYR A 51 -6.149 -1.691 1.682 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -9.051 -0.763 1.818 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -7.843 0.324 1.162 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -8.283 -3.381 0.779 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -8.158 0.421 -1.141 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -8.486 -4.507 -1.479 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -8.362 -0.718 -3.392 1.00 0.00 H new ATOM 0 HH TYR A 51 -8.543 -2.586 -4.441 1.00 0.00 H new ATOM 831 N VAL A 52 -5.250 -0.161 3.344 1.00 0.00 N ATOM 832 CA VAL A 52 -4.668 0.800 4.265 1.00 0.00 C ATOM 833 C VAL A 52 -3.956 1.896 3.470 1.00 0.00 C ATOM 834 O VAL A 52 -2.825 1.709 3.023 1.00 0.00 O ATOM 835 CB VAL A 52 -3.745 0.085 5.254 1.00 0.00 C ATOM 836 CG1 VAL A 52 -3.423 0.982 6.452 1.00 0.00 C ATOM 837 CG2 VAL A 52 -4.355 -1.242 5.712 1.00 0.00 C ATOM 0 H VAL A 52 -4.572 -0.699 2.804 1.00 0.00 H new ATOM 0 HA VAL A 52 -5.447 1.281 4.857 1.00 0.00 H new ATOM 0 HB VAL A 52 -2.810 -0.135 4.739 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -2.766 0.449 7.139 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -2.927 1.889 6.105 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -4.347 1.248 6.966 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -3.679 -1.730 6.414 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -5.311 -1.054 6.200 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -4.510 -1.889 4.848 1.00 0.00 H new ATOM 847 N CYS A 53 -4.648 3.015 3.316 1.00 0.00 N ATOM 848 CA CYS A 53 -4.096 4.142 2.582 1.00 0.00 C ATOM 849 C CYS A 53 -3.439 5.093 3.584 1.00 0.00 C ATOM 850 O CYS A 53 -3.842 5.153 4.744 1.00 0.00 O ATOM 851 CB CYS A 53 -5.162 4.845 1.740 1.00 0.00 C ATOM 852 SG CYS A 53 -5.922 3.808 0.439 1.00 0.00 S ATOM 0 H CYS A 53 -5.586 3.166 3.687 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.346 3.787 1.875 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.949 5.205 2.403 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -4.714 5.721 1.271 1.00 0.00 H new ATOM 857 N CYS A 54 -2.438 5.813 3.098 1.00 0.00 N ATOM 858 CA CYS A 54 -1.722 6.759 3.938 1.00 0.00 C ATOM 859 C CYS A 54 -1.117 7.838 3.037 1.00 0.00 C ATOM 860 O CYS A 54 -1.160 7.725 1.813 1.00 0.00 O ATOM 861 CB CYS A 54 -0.658 6.066 4.791 1.00 0.00 C ATOM 862 SG CYS A 54 -0.114 4.435 4.164 1.00 0.00 S ATOM 0 H CYS A 54 -2.106 5.761 2.135 1.00 0.00 H new ATOM 0 HA CYS A 54 -2.414 7.220 4.642 1.00 0.00 H new ATOM 0 HB2 CYS A 54 0.211 6.720 4.864 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -1.048 5.940 5.801 1.00 0.00 H new ATOM 867 N ASN A 55 -0.567 8.859 3.677 1.00 0.00 N ATOM 868 CA ASN A 55 0.046 9.956 2.950 1.00 0.00 C ATOM 869 C ASN A 55 1.380 10.316 3.607 1.00 0.00 C ATOM 870 O ASN A 55 1.844 11.451 3.497 1.00 0.00 O ATOM 871 CB ASN A 55 -0.845 11.200 2.975 1.00 0.00 C ATOM 872 CG ASN A 55 -0.820 11.865 4.353 1.00 0.00 C ATOM 873 OD1 ASN A 55 -0.675 11.220 5.378 1.00 0.00 O ATOM 874 ND2 ASN A 55 -0.967 13.186 4.319 1.00 0.00 N ATOM 0 H ASN A 55 -0.533 8.949 4.692 1.00 0.00 H new ATOM 0 HA ASN A 55 0.191 9.637 1.918 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -0.507 11.909 2.219 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -1.868 10.924 2.719 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -0.963 13.722 5.187 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -1.084 13.663 3.425 1.00 0.00 H new ATOM 881 N THR A 56 1.959 9.331 4.275 1.00 0.00 N ATOM 882 CA THR A 56 3.230 9.530 4.951 1.00 0.00 C ATOM 883 C THR A 56 4.349 8.802 4.206 1.00 0.00 C ATOM 884 O THR A 56 4.172 7.666 3.768 1.00 0.00 O ATOM 885 CB THR A 56 3.071 9.075 6.403 1.00 0.00 C ATOM 886 OG1 THR A 56 2.367 7.839 6.305 1.00 0.00 O ATOM 887 CG2 THR A 56 2.127 9.978 7.200 1.00 0.00 C ATOM 0 H THR A 56 1.572 8.392 4.363 1.00 0.00 H new ATOM 0 HA THR A 56 3.515 10.582 4.955 1.00 0.00 H new ATOM 0 HB THR A 56 4.048 9.055 6.885 1.00 0.00 H new ATOM 0 HG1 THR A 56 2.223 7.473 7.202 1.00 0.00 H new ATOM 0 HG21 THR A 56 2.050 9.611 8.223 1.00 0.00 H new ATOM 0 HG22 THR A 56 2.518 10.996 7.208 1.00 0.00 H new ATOM 0 HG23 THR A 56 1.140 9.972 6.737 1.00 0.00 H new ATOM 895 N ASP A 57 5.478 9.485 4.083 1.00 0.00 N ATOM 896 CA ASP A 57 6.627 8.917 3.399 1.00 0.00 C ATOM 897 C ASP A 57 7.090 7.662 4.143 1.00 0.00 C ATOM 898 O ASP A 57 7.484 7.736 5.306 1.00 0.00 O ATOM 899 CB ASP A 57 7.794 9.905 3.367 1.00 0.00 C ATOM 900 CG ASP A 57 7.428 11.324 2.925 1.00 0.00 C ATOM 901 OD1 ASP A 57 7.048 11.470 1.743 1.00 0.00 O ATOM 902 OD2 ASP A 57 7.534 12.230 3.780 1.00 0.00 O ATOM 0 H ASP A 57 5.621 10.427 4.446 1.00 0.00 H new ATOM 0 HA ASP A 57 6.327 8.680 2.378 1.00 0.00 H new ATOM 0 HB2 ASP A 57 8.237 9.953 4.362 1.00 0.00 H new ATOM 0 HB3 ASP A 57 8.560 9.518 2.695 1.00 0.00 H new ATOM 907 N ARG A 58 7.028 6.540 3.441 1.00 0.00 N ATOM 908 CA ARG A 58 7.437 5.271 4.021 1.00 0.00 C ATOM 909 C ARG A 58 6.365 4.760 4.986 1.00 0.00 C ATOM 910 O ARG A 58 6.683 4.179 6.022 1.00 0.00 O ATOM 911 CB ARG A 58 8.763 5.410 4.771 1.00 0.00 C ATOM 912 CG ARG A 58 9.697 6.388 4.055 1.00 0.00 C ATOM 913 CD ARG A 58 11.159 6.108 4.409 1.00 0.00 C ATOM 914 NE ARG A 58 11.435 6.539 5.798 1.00 0.00 N ATOM 915 CZ ARG A 58 12.666 6.663 6.315 1.00 0.00 C ATOM 916 NH1 ARG A 58 13.739 6.389 5.562 1.00 0.00 N ATOM 917 NH2 ARG A 58 12.821 7.061 7.585 1.00 0.00 N ATOM 0 H ARG A 58 6.701 6.483 2.477 1.00 0.00 H new ATOM 0 HA ARG A 58 7.567 4.560 3.205 1.00 0.00 H new ATOM 0 HB2 ARG A 58 8.576 5.758 5.787 1.00 0.00 H new ATOM 0 HB3 ARG A 58 9.244 4.435 4.851 1.00 0.00 H new ATOM 0 HG2 ARG A 58 9.558 6.306 2.977 1.00 0.00 H new ATOM 0 HG3 ARG A 58 9.441 7.410 4.333 1.00 0.00 H new ATOM 0 HD2 ARG A 58 11.371 5.044 4.301 1.00 0.00 H new ATOM 0 HD3 ARG A 58 11.817 6.636 3.718 1.00 0.00 H new ATOM 0 HE ARG A 58 10.640 6.755 6.399 1.00 0.00 H new ATOM 0 HH11 ARG A 58 13.620 6.086 4.595 1.00 0.00 H new ATOM 0 HH12 ARG A 58 14.675 6.483 5.955 1.00 0.00 H new ATOM 0 HH21 ARG A 58 12.003 7.269 8.158 1.00 0.00 H new ATOM 0 HH22 ARG A 58 13.757 7.156 7.979 1.00 0.00 H new ATOM 931 N CYS A 59 5.116 4.993 4.610 1.00 0.00 N ATOM 932 CA CYS A 59 3.995 4.563 5.428 1.00 0.00 C ATOM 933 C CYS A 59 3.827 3.051 5.256 1.00 0.00 C ATOM 934 O CYS A 59 3.449 2.355 6.196 1.00 0.00 O ATOM 935 CB CYS A 59 2.714 5.323 5.079 1.00 0.00 C ATOM 936 SG CYS A 59 1.799 4.663 3.638 1.00 0.00 S ATOM 0 H CYS A 59 4.856 5.474 3.749 1.00 0.00 H new ATOM 0 HA CYS A 59 4.198 4.789 6.475 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.054 5.312 5.947 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.968 6.365 4.884 1.00 0.00 H new ATOM 941 N ASN A 60 4.116 2.590 4.048 1.00 0.00 N ATOM 942 CA ASN A 60 4.002 1.174 3.741 1.00 0.00 C ATOM 943 C ASN A 60 5.397 0.547 3.723 1.00 0.00 C ATOM 944 O ASN A 60 5.608 -0.488 3.091 1.00 0.00 O ATOM 945 CB ASN A 60 3.368 0.959 2.365 1.00 0.00 C ATOM 946 CG ASN A 60 4.364 1.275 1.248 1.00 0.00 C ATOM 947 OD1 ASN A 60 5.445 1.794 1.472 1.00 0.00 O ATOM 948 ND2 ASN A 60 3.940 0.936 0.033 1.00 0.00 N ATOM 0 H ASN A 60 4.429 3.171 3.271 1.00 0.00 H new ATOM 0 HA ASN A 60 3.374 0.712 4.503 1.00 0.00 H new ATOM 0 HB2 ASN A 60 3.029 -0.073 2.274 1.00 0.00 H new ATOM 0 HB3 ASN A 60 2.488 1.594 2.263 1.00 0.00 H new ATOM 0 HD21 ASN A 60 4.532 1.108 -0.780 1.00 0.00 H new ATOM 0 HD22 ASN A 60 3.023 0.504 -0.085 1.00 0.00 H new