USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 491 hydrogens (4 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0374) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.11 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl 172:sc= 0 (180deg=-0.0654) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.292 X(o=-0.29,f=-0.3) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 149:sc= -1.09 USER MOD Single : A 46 SER OG : rot -41:sc= 0.808 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 56:sc= 1.41 USER MOD Single : A 55 ASN : amide:sc= 0.0183 K(o=0.018,f=-2.9!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.22 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 ASN : amide:sc= -2.37 K(o=-2.4,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.221 14.539 -5.278 1.00 0.00 N ATOM 2 CA LEU A 1 3.115 13.271 -4.577 1.00 0.00 C ATOM 3 C LEU A 1 2.262 12.306 -5.403 1.00 0.00 C ATOM 4 O LEU A 1 1.041 12.446 -5.462 1.00 0.00 O ATOM 5 CB LEU A 1 2.596 13.487 -3.154 1.00 0.00 C ATOM 6 CG LEU A 1 3.566 14.161 -2.182 1.00 0.00 C ATOM 7 CD1 LEU A 1 2.903 15.349 -1.482 1.00 0.00 C ATOM 8 CD2 LEU A 1 4.132 13.150 -1.182 1.00 0.00 C ATOM 0 H1 LEU A 1 3.800 15.197 -4.719 1.00 0.00 H new ATOM 0 H2 LEU A 1 3.667 14.387 -6.205 1.00 0.00 H new ATOM 0 H3 LEU A 1 2.272 14.942 -5.412 1.00 0.00 H new ATOM 0 HA LEU A 1 4.098 12.813 -4.467 1.00 0.00 H new ATOM 0 HB2 LEU A 1 1.689 14.089 -3.207 1.00 0.00 H new ATOM 0 HB3 LEU A 1 2.313 12.519 -2.741 1.00 0.00 H new ATOM 0 HG LEU A 1 4.407 14.552 -2.755 1.00 0.00 H new ATOM 0 HD11 LEU A 1 3.614 15.810 -0.797 1.00 0.00 H new ATOM 0 HD12 LEU A 1 2.589 16.081 -2.226 1.00 0.00 H new ATOM 0 HD13 LEU A 1 2.033 15.003 -0.924 1.00 0.00 H new ATOM 0 HD21 LEU A 1 4.819 13.655 -0.503 1.00 0.00 H new ATOM 0 HD22 LEU A 1 3.316 12.708 -0.610 1.00 0.00 H new ATOM 0 HD23 LEU A 1 4.665 12.366 -1.720 1.00 0.00 H new ATOM 20 N LYS A 2 2.938 11.349 -6.021 1.00 0.00 N ATOM 21 CA LYS A 2 2.258 10.361 -6.841 1.00 0.00 C ATOM 22 C LYS A 2 2.567 8.961 -6.308 1.00 0.00 C ATOM 23 O LYS A 2 3.731 8.579 -6.196 1.00 0.00 O ATOM 24 CB LYS A 2 2.616 10.551 -8.316 1.00 0.00 C ATOM 25 CG LYS A 2 4.029 10.042 -8.607 1.00 0.00 C ATOM 26 CD LYS A 2 4.508 10.509 -9.984 1.00 0.00 C ATOM 27 CE LYS A 2 5.904 9.966 -10.292 1.00 0.00 C ATOM 28 NZ LYS A 2 6.358 10.428 -11.622 1.00 0.00 N ATOM 0 H LYS A 2 3.951 11.237 -5.970 1.00 0.00 H new ATOM 0 HA LYS A 2 1.178 10.494 -6.780 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.898 10.018 -8.940 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.545 11.607 -8.578 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.714 10.401 -7.839 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.043 8.953 -8.563 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.807 10.175 -10.749 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.522 11.598 -10.018 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.606 10.296 -9.527 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.891 8.876 -10.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.308 10.050 -11.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.697 10.092 -12.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.389 11.467 -11.636 1.00 0.00 H new ATOM 42 N CYS A 3 1.506 8.234 -5.993 1.00 0.00 N ATOM 43 CA CYS A 3 1.650 6.884 -5.475 1.00 0.00 C ATOM 44 C CYS A 3 0.809 5.944 -6.342 1.00 0.00 C ATOM 45 O CYS A 3 0.158 6.383 -7.288 1.00 0.00 O ATOM 46 CB CYS A 3 1.258 6.801 -3.998 1.00 0.00 C ATOM 47 SG CYS A 3 2.631 7.093 -2.823 1.00 0.00 S ATOM 0 H CYS A 3 0.542 8.554 -6.086 1.00 0.00 H new ATOM 0 HA CYS A 3 2.696 6.583 -5.524 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.471 7.530 -3.804 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.835 5.815 -3.803 1.00 0.00 H new ATOM 52 N LYS A 4 0.852 4.668 -5.988 1.00 0.00 N ATOM 53 CA LYS A 4 0.102 3.663 -6.721 1.00 0.00 C ATOM 54 C LYS A 4 -1.274 3.487 -6.077 1.00 0.00 C ATOM 55 O LYS A 4 -1.430 3.686 -4.873 1.00 0.00 O ATOM 56 CB LYS A 4 0.904 2.364 -6.821 1.00 0.00 C ATOM 57 CG LYS A 4 2.252 2.603 -7.506 1.00 0.00 C ATOM 58 CD LYS A 4 2.914 1.278 -7.890 1.00 0.00 C ATOM 59 CE LYS A 4 2.439 0.806 -9.265 1.00 0.00 C ATOM 60 NZ LYS A 4 3.213 1.469 -10.338 1.00 0.00 N ATOM 0 H LYS A 4 1.395 4.307 -5.203 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.066 3.988 -7.748 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.066 1.955 -5.824 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.334 1.623 -7.381 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.108 3.213 -8.397 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.909 3.162 -6.839 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.997 1.397 -7.897 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.681 0.521 -7.141 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.551 -0.275 -9.343 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.378 1.026 -9.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.877 1.137 -11.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.085 2.499 -10.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.221 1.238 -10.232 1.00 0.00 H new ATOM 74 N LYS A 5 -2.238 3.117 -6.907 1.00 0.00 N ATOM 75 CA LYS A 5 -3.597 2.913 -6.433 1.00 0.00 C ATOM 76 C LYS A 5 -3.773 1.451 -6.018 1.00 0.00 C ATOM 77 O LYS A 5 -2.799 0.703 -5.937 1.00 0.00 O ATOM 78 CB LYS A 5 -4.607 3.380 -7.483 1.00 0.00 C ATOM 79 CG LYS A 5 -4.474 4.883 -7.740 1.00 0.00 C ATOM 80 CD LYS A 5 -5.850 5.545 -7.842 1.00 0.00 C ATOM 81 CE LYS A 5 -6.218 6.248 -6.534 1.00 0.00 C ATOM 82 NZ LYS A 5 -7.532 6.917 -6.657 1.00 0.00 N ATOM 0 H LYS A 5 -2.105 2.953 -7.905 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.787 3.521 -5.549 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.450 2.833 -8.413 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.619 3.153 -7.146 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.903 5.344 -6.934 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.917 5.050 -8.662 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.851 6.266 -8.659 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.603 4.793 -8.079 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.247 5.523 -5.720 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.452 6.981 -6.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.766 7.389 -5.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.492 7.623 -7.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.262 6.210 -6.877 1.00 0.00 H new ATOM 96 N LEU A 6 -5.022 1.087 -5.767 1.00 0.00 N ATOM 97 CA LEU A 6 -5.338 -0.273 -5.363 1.00 0.00 C ATOM 98 C LEU A 6 -4.677 -1.255 -6.332 1.00 0.00 C ATOM 99 O LEU A 6 -4.200 -2.312 -5.921 1.00 0.00 O ATOM 100 CB LEU A 6 -6.852 -0.456 -5.239 1.00 0.00 C ATOM 101 CG LEU A 6 -7.474 -0.019 -3.911 1.00 0.00 C ATOM 102 CD1 LEU A 6 -7.818 1.471 -3.931 1.00 0.00 C ATOM 103 CD2 LEU A 6 -8.688 -0.883 -3.563 1.00 0.00 C ATOM 0 H LEU A 6 -5.827 1.710 -5.835 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.933 -0.481 -4.373 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.332 0.101 -6.043 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.085 -1.509 -5.397 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.736 -0.169 -3.123 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.259 1.756 -2.975 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.911 2.052 -4.100 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.530 1.669 -4.732 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -9.111 -0.551 -2.615 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.439 -0.789 -4.348 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.381 -1.925 -3.478 1.00 0.00 H new ATOM 115 N VAL A 7 -4.669 -0.871 -7.600 1.00 0.00 N ATOM 116 CA VAL A 7 -4.074 -1.705 -8.630 1.00 0.00 C ATOM 117 C VAL A 7 -2.678 -1.176 -8.966 1.00 0.00 C ATOM 118 O VAL A 7 -2.507 0.014 -9.222 1.00 0.00 O ATOM 119 CB VAL A 7 -4.997 -1.770 -9.849 1.00 0.00 C ATOM 120 CG1 VAL A 7 -4.480 -2.779 -10.876 1.00 0.00 C ATOM 121 CG2 VAL A 7 -6.433 -2.097 -9.433 1.00 0.00 C ATOM 0 H VAL A 7 -5.065 0.006 -7.937 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.957 -2.728 -8.272 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.000 -0.787 -10.319 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.155 -2.805 -11.732 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.485 -2.483 -11.207 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.432 -3.769 -10.422 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.068 -2.137 -10.318 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.454 -3.062 -8.927 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.801 -1.325 -8.757 1.00 0.00 H new ATOM 131 N PRO A 8 -1.691 -2.111 -8.952 1.00 0.00 N ATOM 132 CA PRO A 8 -0.315 -1.752 -9.252 1.00 0.00 C ATOM 133 C PRO A 8 -0.123 -1.520 -10.752 1.00 0.00 C ATOM 134 O PRO A 8 0.735 -2.144 -11.375 1.00 0.00 O ATOM 135 CB PRO A 8 0.518 -2.905 -8.717 1.00 0.00 C ATOM 136 CG PRO A 8 -0.441 -4.074 -8.559 1.00 0.00 C ATOM 137 CD PRO A 8 -1.857 -3.531 -8.653 1.00 0.00 C ATOM 0 HA PRO A 8 -0.015 -0.813 -8.788 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.327 -3.154 -9.404 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.978 -2.645 -7.763 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -0.266 -4.819 -9.335 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.285 -4.569 -7.601 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -2.424 -4.037 -9.435 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -2.400 -3.678 -7.720 1.00 0.00 H new ATOM 145 N LEU A 9 -0.936 -0.621 -11.288 1.00 0.00 N ATOM 146 CA LEU A 9 -0.866 -0.300 -12.703 1.00 0.00 C ATOM 147 C LEU A 9 -1.169 1.187 -12.899 1.00 0.00 C ATOM 148 O LEU A 9 -0.466 1.875 -13.638 1.00 0.00 O ATOM 149 CB LEU A 9 -1.780 -1.225 -13.509 1.00 0.00 C ATOM 150 CG LEU A 9 -1.195 -2.588 -13.882 1.00 0.00 C ATOM 151 CD1 LEU A 9 -2.305 -3.606 -14.151 1.00 0.00 C ATOM 152 CD2 LEU A 9 -0.230 -2.466 -15.063 1.00 0.00 C ATOM 0 H LEU A 9 -1.646 -0.105 -10.768 1.00 0.00 H new ATOM 0 HA LEU A 9 0.140 -0.474 -13.084 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.694 -1.388 -12.937 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.066 -0.711 -14.427 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.619 -2.957 -13.033 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.862 -4.566 -14.414 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.917 -3.722 -13.257 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.928 -3.256 -14.974 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.172 -3.449 -15.308 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.761 -2.066 -15.927 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.588 -1.796 -14.797 1.00 0.00 H new ATOM 164 N PHE A 10 -2.215 1.640 -12.224 1.00 0.00 N ATOM 165 CA PHE A 10 -2.619 3.032 -12.314 1.00 0.00 C ATOM 166 C PHE A 10 -2.116 3.829 -11.109 1.00 0.00 C ATOM 167 O PHE A 10 -2.197 3.361 -9.974 1.00 0.00 O ATOM 168 CB PHE A 10 -4.149 3.054 -12.324 1.00 0.00 C ATOM 169 CG PHE A 10 -4.767 2.764 -13.693 1.00 0.00 C ATOM 170 CD1 PHE A 10 -5.012 1.480 -14.070 1.00 0.00 C ATOM 171 CD2 PHE A 10 -5.072 3.789 -14.532 1.00 0.00 C ATOM 172 CE1 PHE A 10 -5.586 1.211 -15.340 1.00 0.00 C ATOM 173 CE2 PHE A 10 -5.646 3.520 -15.803 1.00 0.00 C ATOM 174 CZ PHE A 10 -5.891 2.236 -16.180 1.00 0.00 C ATOM 0 H PHE A 10 -2.795 1.067 -11.612 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.200 3.483 -13.213 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.517 2.320 -11.608 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.490 4.031 -11.982 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.770 0.666 -13.403 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -4.878 4.808 -14.232 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.781 0.192 -15.639 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -5.888 4.334 -16.470 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.328 2.031 -17.146 1.00 0.00 H new ATOM 184 N SER A 11 -1.609 5.018 -11.396 1.00 0.00 N ATOM 185 CA SER A 11 -1.093 5.884 -10.349 1.00 0.00 C ATOM 186 C SER A 11 -1.885 7.193 -10.314 1.00 0.00 C ATOM 187 O SER A 11 -2.377 7.652 -11.344 1.00 0.00 O ATOM 188 CB SER A 11 0.396 6.170 -10.554 1.00 0.00 C ATOM 189 OG SER A 11 0.720 6.351 -11.930 1.00 0.00 O ATOM 0 H SER A 11 -1.544 5.403 -12.338 1.00 0.00 H new ATOM 0 HA SER A 11 -1.209 5.371 -9.394 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.674 7.064 -9.995 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.983 5.346 -10.149 1.00 0.00 H new ATOM 0 HG SER A 11 1.679 6.533 -12.019 1.00 0.00 H new ATOM 195 N LYS A 12 -1.984 7.756 -9.119 1.00 0.00 N ATOM 196 CA LYS A 12 -2.708 9.003 -8.937 1.00 0.00 C ATOM 197 C LYS A 12 -1.952 9.887 -7.944 1.00 0.00 C ATOM 198 O LYS A 12 -1.273 9.382 -7.051 1.00 0.00 O ATOM 199 CB LYS A 12 -4.158 8.726 -8.534 1.00 0.00 C ATOM 200 CG LYS A 12 -5.106 9.752 -9.159 1.00 0.00 C ATOM 201 CD LYS A 12 -5.489 9.348 -10.584 1.00 0.00 C ATOM 202 CE LYS A 12 -6.314 10.444 -11.261 1.00 0.00 C ATOM 203 NZ LYS A 12 -7.648 10.554 -10.628 1.00 0.00 N ATOM 0 H LYS A 12 -1.575 7.372 -8.267 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.762 9.553 -9.877 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.442 7.723 -8.851 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.249 8.755 -7.448 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.005 9.841 -8.549 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.630 10.732 -9.171 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.588 9.154 -11.166 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.060 8.420 -10.562 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.791 11.398 -11.189 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.426 10.221 -12.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.237 11.217 -11.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.103 9.619 -10.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.542 10.904 -9.654 1.00 0.00 H new ATOM 217 N THR A 13 -2.094 11.190 -8.133 1.00 0.00 N ATOM 218 CA THR A 13 -1.432 12.149 -7.265 1.00 0.00 C ATOM 219 C THR A 13 -2.393 12.637 -6.179 1.00 0.00 C ATOM 220 O THR A 13 -3.469 13.149 -6.482 1.00 0.00 O ATOM 221 CB THR A 13 -0.881 13.277 -8.140 1.00 0.00 C ATOM 222 OG1 THR A 13 0.394 12.799 -8.560 1.00 0.00 O ATOM 223 CG2 THR A 13 -0.559 14.538 -7.335 1.00 0.00 C ATOM 0 H THR A 13 -2.658 11.605 -8.875 1.00 0.00 H new ATOM 0 HA THR A 13 -0.597 11.692 -6.735 1.00 0.00 H new ATOM 0 HB THR A 13 -1.604 13.518 -8.919 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.822 13.468 -9.134 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.171 15.307 -8.003 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.465 14.901 -6.850 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.189 14.305 -6.577 1.00 0.00 H new ATOM 231 N CYS A 14 -1.968 12.460 -4.936 1.00 0.00 N ATOM 232 CA CYS A 14 -2.778 12.876 -3.803 1.00 0.00 C ATOM 233 C CYS A 14 -3.113 14.360 -3.970 1.00 0.00 C ATOM 234 O CYS A 14 -2.216 15.201 -4.015 1.00 0.00 O ATOM 235 CB CYS A 14 -2.075 12.596 -2.473 1.00 0.00 C ATOM 236 SG CYS A 14 -1.250 10.966 -2.369 1.00 0.00 S ATOM 0 H CYS A 14 -1.074 12.035 -4.689 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.701 12.297 -3.781 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.333 13.375 -2.300 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.807 12.669 -1.669 1.00 0.00 H new ATOM 241 N PRO A 15 -4.440 14.643 -4.061 1.00 0.00 N ATOM 242 CA PRO A 15 -4.904 16.010 -4.222 1.00 0.00 C ATOM 243 C PRO A 15 -4.793 16.785 -2.908 1.00 0.00 C ATOM 244 O PRO A 15 -4.500 16.205 -1.864 1.00 0.00 O ATOM 245 CB PRO A 15 -6.335 15.883 -4.718 1.00 0.00 C ATOM 246 CG PRO A 15 -6.772 14.469 -4.374 1.00 0.00 C ATOM 247 CD PRO A 15 -5.529 13.672 -4.012 1.00 0.00 C ATOM 0 HA PRO A 15 -4.300 16.579 -4.929 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.981 16.619 -4.239 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.393 16.059 -5.792 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -7.475 14.479 -3.541 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -7.286 14.012 -5.220 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -5.619 13.227 -3.021 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -5.363 12.855 -4.715 1.00 0.00 H new ATOM 255 N ALA A 16 -5.033 18.085 -3.003 1.00 0.00 N ATOM 256 CA ALA A 16 -4.964 18.946 -1.835 1.00 0.00 C ATOM 257 C ALA A 16 -5.684 18.271 -0.666 1.00 0.00 C ATOM 258 O ALA A 16 -6.809 17.795 -0.816 1.00 0.00 O ATOM 259 CB ALA A 16 -5.558 20.315 -2.173 1.00 0.00 C ATOM 0 H ALA A 16 -5.275 18.563 -3.871 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.928 19.105 -1.537 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.506 20.961 -1.296 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -4.993 20.765 -2.989 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.599 20.196 -2.475 1.00 0.00 H new ATOM 265 N GLY A 17 -5.007 18.251 0.473 1.00 0.00 N ATOM 266 CA GLY A 17 -5.569 17.642 1.667 1.00 0.00 C ATOM 267 C GLY A 17 -4.757 16.416 2.091 1.00 0.00 C ATOM 268 O GLY A 17 -4.474 16.233 3.274 1.00 0.00 O ATOM 0 H GLY A 17 -4.075 18.647 0.594 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.585 18.370 2.478 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.603 17.351 1.479 1.00 0.00 H new ATOM 272 N LYS A 18 -4.406 15.608 1.101 1.00 0.00 N ATOM 273 CA LYS A 18 -3.633 14.405 1.356 1.00 0.00 C ATOM 274 C LYS A 18 -2.235 14.565 0.755 1.00 0.00 C ATOM 275 O LYS A 18 -2.096 14.870 -0.429 1.00 0.00 O ATOM 276 CB LYS A 18 -4.382 13.170 0.852 1.00 0.00 C ATOM 277 CG LYS A 18 -5.780 13.087 1.468 1.00 0.00 C ATOM 278 CD LYS A 18 -6.639 12.050 0.741 1.00 0.00 C ATOM 279 CE LYS A 18 -7.954 11.810 1.484 1.00 0.00 C ATOM 280 NZ LYS A 18 -8.767 10.790 0.784 1.00 0.00 N ATOM 0 H LYS A 18 -4.643 15.763 0.121 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.504 14.255 2.428 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.461 13.207 -0.235 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.817 12.271 1.100 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.701 12.824 2.523 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.262 14.063 1.418 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.847 12.391 -0.273 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.089 11.113 0.655 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.748 11.483 2.503 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.513 12.743 1.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.656 10.639 1.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.979 11.117 -0.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.238 9.896 0.738 1.00 0.00 H new ATOM 294 N ASN A 19 -1.235 14.351 1.597 1.00 0.00 N ATOM 295 CA ASN A 19 0.147 14.467 1.163 1.00 0.00 C ATOM 296 C ASN A 19 0.935 13.250 1.652 1.00 0.00 C ATOM 297 O ASN A 19 2.164 13.269 1.671 1.00 0.00 O ATOM 298 CB ASN A 19 0.803 15.720 1.746 1.00 0.00 C ATOM 299 CG ASN A 19 0.128 16.988 1.220 1.00 0.00 C ATOM 300 OD1 ASN A 19 -0.250 17.088 0.064 1.00 0.00 O ATOM 301 ND2 ASN A 19 -0.003 17.949 2.130 1.00 0.00 N ATOM 0 H ASN A 19 -1.354 14.098 2.578 1.00 0.00 H new ATOM 0 HA ASN A 19 0.155 14.528 0.075 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.740 15.695 2.834 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.862 15.734 1.488 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -0.442 18.834 1.877 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.335 17.801 3.081 1.00 0.00 H new ATOM 308 N LEU A 20 0.194 12.220 2.035 1.00 0.00 N ATOM 309 CA LEU A 20 0.808 10.997 2.523 1.00 0.00 C ATOM 310 C LEU A 20 0.253 9.806 1.739 1.00 0.00 C ATOM 311 O LEU A 20 -0.789 9.914 1.094 1.00 0.00 O ATOM 312 CB LEU A 20 0.628 10.874 4.037 1.00 0.00 C ATOM 313 CG LEU A 20 1.447 11.844 4.891 1.00 0.00 C ATOM 314 CD1 LEU A 20 0.971 11.832 6.344 1.00 0.00 C ATOM 315 CD2 LEU A 20 2.944 11.547 4.775 1.00 0.00 C ATOM 0 H LEU A 20 -0.826 12.208 2.017 1.00 0.00 H new ATOM 0 HA LEU A 20 1.885 11.017 2.354 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.427 11.018 4.270 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.884 9.856 4.332 1.00 0.00 H new ATOM 0 HG LEU A 20 1.288 12.853 4.509 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.570 12.530 6.929 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.077 12.129 6.386 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.080 10.828 6.754 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.503 12.251 5.392 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.141 10.530 5.115 1.00 0.00 H new ATOM 0 HD23 LEU A 20 3.256 11.648 3.735 1.00 0.00 H new ATOM 327 N CYS A 21 0.974 8.697 1.821 1.00 0.00 N ATOM 328 CA CYS A 21 0.567 7.487 1.127 1.00 0.00 C ATOM 329 C CYS A 21 0.288 6.405 2.173 1.00 0.00 C ATOM 330 O CYS A 21 1.122 6.142 3.037 1.00 0.00 O ATOM 331 CB CYS A 21 1.616 7.039 0.108 1.00 0.00 C ATOM 332 SG CYS A 21 1.728 8.085 -1.389 1.00 0.00 S ATOM 0 H CYS A 21 1.837 8.611 2.357 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.340 7.680 0.554 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.591 7.021 0.595 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.393 6.016 -0.196 1.00 0.00 H new ATOM 337 N TYR A 22 -0.889 5.806 2.058 1.00 0.00 N ATOM 338 CA TYR A 22 -1.288 4.759 2.983 1.00 0.00 C ATOM 339 C TYR A 22 -1.312 3.395 2.289 1.00 0.00 C ATOM 340 O TYR A 22 -1.641 3.301 1.108 1.00 0.00 O ATOM 341 CB TYR A 22 -2.707 5.112 3.434 1.00 0.00 C ATOM 342 CG TYR A 22 -3.807 4.506 2.561 1.00 0.00 C ATOM 343 CD1 TYR A 22 -4.018 3.142 2.566 1.00 0.00 C ATOM 344 CD2 TYR A 22 -4.588 5.322 1.769 1.00 0.00 C ATOM 345 CE1 TYR A 22 -5.054 2.571 1.744 1.00 0.00 C ATOM 346 CE2 TYR A 22 -5.624 4.751 0.947 1.00 0.00 C ATOM 347 CZ TYR A 22 -5.805 3.404 0.975 1.00 0.00 C ATOM 348 OH TYR A 22 -6.783 2.864 0.199 1.00 0.00 O ATOM 0 H TYR A 22 -1.578 6.026 1.339 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.588 4.696 3.816 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.845 4.774 4.461 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.817 6.196 3.438 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.407 2.503 3.186 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.423 6.389 1.765 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.230 1.506 1.739 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.243 5.379 0.323 1.00 0.00 H new ATOM 0 HH TYR A 22 -7.239 3.577 -0.295 1.00 0.00 H new ATOM 358 N LYS A 23 -0.958 2.372 3.053 1.00 0.00 N ATOM 359 CA LYS A 23 -0.935 1.018 2.527 1.00 0.00 C ATOM 360 C LYS A 23 -1.482 0.055 3.583 1.00 0.00 C ATOM 361 O LYS A 23 -1.079 0.107 4.744 1.00 0.00 O ATOM 362 CB LYS A 23 0.469 0.658 2.036 1.00 0.00 C ATOM 363 CG LYS A 23 1.336 0.139 3.185 1.00 0.00 C ATOM 364 CD LYS A 23 2.810 0.091 2.781 1.00 0.00 C ATOM 365 CE LYS A 23 3.053 -0.980 1.716 1.00 0.00 C ATOM 366 NZ LYS A 23 4.502 -1.139 1.461 1.00 0.00 N ATOM 0 H LYS A 23 -0.685 2.454 4.032 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.584 0.938 1.655 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.402 -0.100 1.255 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.938 1.535 1.589 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.215 0.783 4.056 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.002 -0.857 3.476 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.118 1.065 2.399 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.424 -0.117 3.657 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.629 -1.929 2.043 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.543 -0.705 0.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.649 -1.870 0.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.897 -0.236 1.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.980 -1.423 2.340 1.00 0.00 H new ATOM 380 N MET A 24 -2.393 -0.801 3.142 1.00 0.00 N ATOM 381 CA MET A 24 -3.000 -1.773 4.034 1.00 0.00 C ATOM 382 C MET A 24 -2.524 -3.190 3.706 1.00 0.00 C ATOM 383 O MET A 24 -2.585 -3.618 2.554 1.00 0.00 O ATOM 384 CB MET A 24 -4.523 -1.703 3.907 1.00 0.00 C ATOM 385 CG MET A 24 -5.204 -2.477 5.037 1.00 0.00 C ATOM 386 SD MET A 24 -6.964 -2.550 4.752 1.00 0.00 S ATOM 387 CE MET A 24 -7.216 -4.316 4.817 1.00 0.00 C ATOM 0 H MET A 24 -2.725 -0.841 2.178 1.00 0.00 H new ATOM 0 HA MET A 24 -2.701 -1.537 5.055 1.00 0.00 H new ATOM 0 HB2 MET A 24 -4.846 -0.662 3.929 1.00 0.00 H new ATOM 0 HB3 MET A 24 -4.830 -2.112 2.945 1.00 0.00 H new ATOM 0 HG2 MET A 24 -4.795 -3.485 5.096 1.00 0.00 H new ATOM 0 HG3 MET A 24 -5.002 -1.994 5.993 1.00 0.00 H new ATOM 0 HE1 MET A 24 -8.284 -4.532 4.800 1.00 0.00 H new ATOM 0 HE2 MET A 24 -6.737 -4.784 3.957 1.00 0.00 H new ATOM 0 HE3 MET A 24 -6.781 -4.712 5.734 1.00 0.00 H new ATOM 397 N PHE A 25 -2.062 -3.879 4.739 1.00 0.00 N ATOM 398 CA PHE A 25 -1.576 -5.239 4.575 1.00 0.00 C ATOM 399 C PHE A 25 -1.790 -6.055 5.851 1.00 0.00 C ATOM 400 O PHE A 25 -2.169 -5.508 6.886 1.00 0.00 O ATOM 401 CB PHE A 25 -0.077 -5.147 4.287 1.00 0.00 C ATOM 402 CG PHE A 25 0.743 -4.559 5.438 1.00 0.00 C ATOM 403 CD1 PHE A 25 0.747 -3.216 5.653 1.00 0.00 C ATOM 404 CD2 PHE A 25 1.466 -5.379 6.246 1.00 0.00 C ATOM 405 CE1 PHE A 25 1.507 -2.670 6.721 1.00 0.00 C ATOM 406 CE2 PHE A 25 2.226 -4.833 7.314 1.00 0.00 C ATOM 407 CZ PHE A 25 2.231 -3.490 7.529 1.00 0.00 C ATOM 0 H PHE A 25 -2.014 -3.521 5.693 1.00 0.00 H new ATOM 0 HA PHE A 25 -2.115 -5.732 3.766 1.00 0.00 H new ATOM 0 HB2 PHE A 25 0.300 -6.144 4.058 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.075 -4.536 3.397 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.172 -2.565 5.011 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.462 -6.445 6.076 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.510 -1.604 6.892 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.800 -5.484 7.956 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.810 -3.075 8.341 1.00 0.00 H new ATOM 417 N MET A 26 -1.537 -7.351 5.736 1.00 0.00 N ATOM 418 CA MET A 26 -1.697 -8.248 6.868 1.00 0.00 C ATOM 419 C MET A 26 -0.403 -8.343 7.679 1.00 0.00 C ATOM 420 O MET A 26 0.676 -8.513 7.114 1.00 0.00 O ATOM 421 CB MET A 26 -2.088 -9.639 6.365 1.00 0.00 C ATOM 422 CG MET A 26 -3.570 -9.689 5.987 1.00 0.00 C ATOM 423 SD MET A 26 -3.754 -9.538 4.218 1.00 0.00 S ATOM 424 CE MET A 26 -3.422 -11.222 3.727 1.00 0.00 C ATOM 0 H MET A 26 -1.222 -7.801 4.876 1.00 0.00 H new ATOM 0 HA MET A 26 -2.480 -7.852 7.514 1.00 0.00 H new ATOM 0 HB2 MET A 26 -1.479 -9.901 5.500 1.00 0.00 H new ATOM 0 HB3 MET A 26 -1.881 -10.380 7.137 1.00 0.00 H new ATOM 0 HG2 MET A 26 -4.009 -10.626 6.328 1.00 0.00 H new ATOM 0 HG3 MET A 26 -4.109 -8.884 6.487 1.00 0.00 H new ATOM 0 HE1 MET A 26 -3.496 -11.306 2.643 1.00 0.00 H new ATOM 0 HE2 MET A 26 -2.418 -11.503 4.045 1.00 0.00 H new ATOM 0 HE3 MET A 26 -4.149 -11.887 4.193 1.00 0.00 H new ATOM 434 N VAL A 27 -0.555 -8.229 8.990 1.00 0.00 N ATOM 435 CA VAL A 27 0.588 -8.300 9.884 1.00 0.00 C ATOM 436 C VAL A 27 1.173 -9.713 9.846 1.00 0.00 C ATOM 437 O VAL A 27 1.032 -10.473 10.803 1.00 0.00 O ATOM 438 CB VAL A 27 0.179 -7.860 11.292 1.00 0.00 C ATOM 439 CG1 VAL A 27 -0.816 -8.845 11.907 1.00 0.00 C ATOM 440 CG2 VAL A 27 1.406 -7.686 12.190 1.00 0.00 C ATOM 0 H VAL A 27 -1.452 -8.088 9.455 1.00 0.00 H new ATOM 0 HA VAL A 27 1.371 -7.615 9.558 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.316 -6.892 11.210 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.090 -8.509 12.907 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.709 -8.897 11.284 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.359 -9.833 11.969 1.00 0.00 H new ATOM 0 HG21 VAL A 27 1.088 -7.373 13.184 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.942 -8.633 12.262 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.064 -6.928 11.764 1.00 0.00 H new ATOM 450 N ALA A 28 1.817 -10.023 8.731 1.00 0.00 N ATOM 451 CA ALA A 28 2.424 -11.331 8.556 1.00 0.00 C ATOM 452 C ALA A 28 3.311 -11.315 7.309 1.00 0.00 C ATOM 453 O ALA A 28 4.415 -11.857 7.321 1.00 0.00 O ATOM 454 CB ALA A 28 1.328 -12.396 8.477 1.00 0.00 C ATOM 0 H ALA A 28 1.932 -9.390 7.939 1.00 0.00 H new ATOM 0 HA ALA A 28 3.058 -11.577 9.408 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.783 -13.378 8.346 1.00 0.00 H new ATOM 0 HB2 ALA A 28 0.745 -12.387 9.398 1.00 0.00 H new ATOM 0 HB3 ALA A 28 0.674 -12.183 7.631 1.00 0.00 H new ATOM 460 N ALA A 29 2.794 -10.687 6.263 1.00 0.00 N ATOM 461 CA ALA A 29 3.526 -10.592 5.011 1.00 0.00 C ATOM 462 C ALA A 29 3.600 -9.127 4.578 1.00 0.00 C ATOM 463 O ALA A 29 2.650 -8.596 4.005 1.00 0.00 O ATOM 464 CB ALA A 29 2.854 -11.477 3.959 1.00 0.00 C ATOM 0 H ALA A 29 1.878 -10.239 6.257 1.00 0.00 H new ATOM 0 HA ALA A 29 4.548 -10.951 5.136 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.403 -11.406 3.020 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.853 -12.512 4.301 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.827 -11.144 3.806 1.00 0.00 H new ATOM 470 N PRO A 30 4.769 -8.498 4.876 1.00 0.00 N ATOM 471 CA PRO A 30 4.980 -7.105 4.524 1.00 0.00 C ATOM 472 C PRO A 30 5.240 -6.951 3.024 1.00 0.00 C ATOM 473 O PRO A 30 5.084 -5.863 2.472 1.00 0.00 O ATOM 474 CB PRO A 30 6.154 -6.657 5.379 1.00 0.00 C ATOM 475 CG PRO A 30 6.850 -7.930 5.832 1.00 0.00 C ATOM 476 CD PRO A 30 5.916 -9.096 5.553 1.00 0.00 C ATOM 0 HA PRO A 30 4.104 -6.485 4.717 1.00 0.00 H new ATOM 0 HB2 PRO A 30 6.833 -6.023 4.809 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.814 -6.073 6.234 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.792 -8.060 5.300 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.088 -7.877 6.894 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.397 -9.848 4.928 1.00 0.00 H new ATOM 0 HD3 PRO A 30 5.616 -9.593 6.476 1.00 0.00 H new ATOM 484 N HIS A 31 5.632 -8.056 2.408 1.00 0.00 N ATOM 485 CA HIS A 31 5.915 -8.058 0.983 1.00 0.00 C ATOM 486 C HIS A 31 4.656 -8.456 0.210 1.00 0.00 C ATOM 487 O HIS A 31 4.725 -8.770 -0.977 1.00 0.00 O ATOM 488 CB HIS A 31 7.112 -8.957 0.668 1.00 0.00 C ATOM 489 CG HIS A 31 7.586 -8.870 -0.764 1.00 0.00 C ATOM 490 ND1 HIS A 31 7.521 -9.939 -1.641 1.00 0.00 N ATOM 491 CD2 HIS A 31 8.131 -7.832 -1.461 1.00 0.00 C ATOM 492 CE1 HIS A 31 8.008 -9.550 -2.810 1.00 0.00 C ATOM 493 NE2 HIS A 31 8.386 -8.244 -2.696 1.00 0.00 N ATOM 0 H HIS A 31 5.760 -8.956 2.870 1.00 0.00 H new ATOM 0 HA HIS A 31 6.194 -7.054 0.663 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.937 -8.692 1.330 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.845 -9.990 0.890 1.00 0.00 H new ATOM 0 HD2 HIS A 31 8.323 -6.842 -1.073 1.00 0.00 H new ATOM 0 HE1 HIS A 31 8.091 -10.160 -3.698 1.00 0.00 H new ATOM 0 HE2 HIS A 31 8.797 -7.678 -3.438 1.00 0.00 H new ATOM 501 N VAL A 32 3.534 -8.431 0.916 1.00 0.00 N ATOM 502 CA VAL A 32 2.261 -8.785 0.311 1.00 0.00 C ATOM 503 C VAL A 32 1.221 -7.720 0.662 1.00 0.00 C ATOM 504 O VAL A 32 0.554 -7.813 1.691 1.00 0.00 O ATOM 505 CB VAL A 32 1.848 -10.192 0.748 1.00 0.00 C ATOM 506 CG1 VAL A 32 0.469 -10.555 0.192 1.00 0.00 C ATOM 507 CG2 VAL A 32 2.897 -11.226 0.334 1.00 0.00 C ATOM 0 H VAL A 32 3.481 -8.171 1.901 1.00 0.00 H new ATOM 0 HA VAL A 32 2.347 -8.809 -0.775 1.00 0.00 H new ATOM 0 HB VAL A 32 1.783 -10.200 1.836 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.199 -11.560 0.517 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.270 -9.843 0.560 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.495 -10.521 -0.897 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.578 -12.217 0.657 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.009 -11.216 -0.750 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.852 -10.982 0.800 1.00 0.00 H new ATOM 517 N PRO A 33 1.112 -6.705 -0.237 1.00 0.00 N ATOM 518 CA PRO A 33 0.164 -5.623 -0.033 1.00 0.00 C ATOM 519 C PRO A 33 -1.265 -6.083 -0.327 1.00 0.00 C ATOM 520 O PRO A 33 -1.473 -7.173 -0.858 1.00 0.00 O ATOM 521 CB PRO A 33 0.632 -4.510 -0.957 1.00 0.00 C ATOM 522 CG PRO A 33 1.540 -5.173 -1.980 1.00 0.00 C ATOM 523 CD PRO A 33 1.885 -6.561 -1.467 1.00 0.00 C ATOM 0 HA PRO A 33 0.135 -5.279 1.001 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -0.214 -4.024 -1.443 1.00 0.00 H new ATOM 0 HB3 PRO A 33 1.167 -3.740 -0.401 1.00 0.00 H new ATOM 0 HG2 PRO A 33 1.042 -5.237 -2.948 1.00 0.00 H new ATOM 0 HG3 PRO A 33 2.445 -4.584 -2.125 1.00 0.00 H new ATOM 0 HD2 PRO A 33 1.619 -7.329 -2.194 1.00 0.00 H new ATOM 0 HD3 PRO A 33 2.954 -6.658 -1.277 1.00 0.00 H new ATOM 531 N VAL A 34 -2.213 -5.229 0.031 1.00 0.00 N ATOM 532 CA VAL A 34 -3.617 -5.535 -0.188 1.00 0.00 C ATOM 533 C VAL A 34 -4.290 -4.349 -0.880 1.00 0.00 C ATOM 534 O VAL A 34 -4.843 -4.494 -1.970 1.00 0.00 O ATOM 535 CB VAL A 34 -4.283 -5.910 1.137 1.00 0.00 C ATOM 536 CG1 VAL A 34 -5.732 -6.352 0.917 1.00 0.00 C ATOM 537 CG2 VAL A 34 -3.485 -6.994 1.865 1.00 0.00 C ATOM 0 H VAL A 34 -2.037 -4.326 0.471 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.722 -6.398 -0.845 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.295 -5.021 1.768 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.182 -6.613 1.875 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.295 -5.538 0.461 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.752 -7.220 0.258 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.980 -7.242 2.804 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.426 -7.885 1.239 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.479 -6.629 2.071 1.00 0.00 H new ATOM 547 N LYS A 35 -4.222 -3.202 -0.220 1.00 0.00 N ATOM 548 CA LYS A 35 -4.819 -1.992 -0.759 1.00 0.00 C ATOM 549 C LYS A 35 -3.769 -0.879 -0.786 1.00 0.00 C ATOM 550 O LYS A 35 -2.758 -0.957 -0.088 1.00 0.00 O ATOM 551 CB LYS A 35 -6.083 -1.625 0.020 1.00 0.00 C ATOM 552 CG LYS A 35 -7.103 -2.764 -0.022 1.00 0.00 C ATOM 553 CD LYS A 35 -7.648 -3.065 1.376 1.00 0.00 C ATOM 554 CE LYS A 35 -8.827 -4.038 1.307 1.00 0.00 C ATOM 555 NZ LYS A 35 -10.073 -3.317 0.963 1.00 0.00 N ATOM 0 H LYS A 35 -3.763 -3.085 0.683 1.00 0.00 H new ATOM 0 HA LYS A 35 -5.142 -2.152 -1.788 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.825 -1.402 1.055 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -6.524 -0.721 -0.401 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -7.925 -2.497 -0.687 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -6.637 -3.659 -0.435 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.857 -3.489 1.995 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -7.964 -2.138 1.854 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -8.628 -4.808 0.562 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -8.945 -4.544 2.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -10.864 -3.991 0.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -10.270 -2.598 1.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -9.962 -2.854 0.038 1.00 0.00 H new ATOM 569 N ARG A 36 -4.043 0.131 -1.599 1.00 0.00 N ATOM 570 CA ARG A 36 -3.135 1.258 -1.726 1.00 0.00 C ATOM 571 C ARG A 36 -3.898 2.508 -2.167 1.00 0.00 C ATOM 572 O ARG A 36 -4.635 2.474 -3.152 1.00 0.00 O ATOM 573 CB ARG A 36 -2.027 0.961 -2.738 1.00 0.00 C ATOM 574 CG ARG A 36 -1.256 -0.304 -2.352 1.00 0.00 C ATOM 575 CD ARG A 36 -0.037 -0.500 -3.256 1.00 0.00 C ATOM 576 NE ARG A 36 0.016 -1.898 -3.737 1.00 0.00 N ATOM 577 CZ ARG A 36 -0.787 -2.397 -4.686 1.00 0.00 C ATOM 578 NH1 ARG A 36 -1.711 -1.615 -5.262 1.00 0.00 N ATOM 579 NH2 ARG A 36 -0.667 -3.678 -5.060 1.00 0.00 N ATOM 0 H ARG A 36 -4.882 0.192 -2.177 1.00 0.00 H new ATOM 0 HA ARG A 36 -2.683 1.431 -0.749 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.460 0.839 -3.731 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -1.342 1.807 -2.791 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.935 -0.236 -1.313 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.912 -1.171 -2.427 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.089 0.183 -4.104 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.875 -0.260 -2.709 1.00 0.00 H new ATOM 0 HE ARG A 36 0.707 -2.521 -3.320 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.803 -0.640 -4.978 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.322 -1.995 -5.985 1.00 0.00 H new ATOM 0 HH21 ARG A 36 0.036 -4.273 -4.622 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.279 -4.058 -5.783 1.00 0.00 H new ATOM 593 N GLY A 37 -3.696 3.581 -1.418 1.00 0.00 N ATOM 594 CA GLY A 37 -4.356 4.840 -1.720 1.00 0.00 C ATOM 595 C GLY A 37 -3.656 6.008 -1.022 1.00 0.00 C ATOM 596 O GLY A 37 -2.610 5.827 -0.401 1.00 0.00 O ATOM 0 H GLY A 37 -3.084 3.605 -0.602 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.358 5.004 -2.798 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.398 4.794 -1.403 1.00 0.00 H new ATOM 600 N CYS A 38 -4.262 7.179 -1.148 1.00 0.00 N ATOM 601 CA CYS A 38 -3.710 8.377 -0.537 1.00 0.00 C ATOM 602 C CYS A 38 -4.468 8.645 0.765 1.00 0.00 C ATOM 603 O CYS A 38 -5.548 8.098 0.983 1.00 0.00 O ATOM 604 CB CYS A 38 -3.766 9.574 -1.487 1.00 0.00 C ATOM 605 SG CYS A 38 -2.536 9.538 -2.841 1.00 0.00 S ATOM 0 H CYS A 38 -5.130 7.324 -1.664 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.654 8.222 -0.316 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.764 9.628 -1.923 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.622 10.486 -0.908 1.00 0.00 H new ATOM 610 N ILE A 39 -3.872 9.486 1.597 1.00 0.00 N ATOM 611 CA ILE A 39 -4.477 9.833 2.872 1.00 0.00 C ATOM 612 C ILE A 39 -3.836 11.117 3.403 1.00 0.00 C ATOM 613 O ILE A 39 -2.778 11.528 2.930 1.00 0.00 O ATOM 614 CB ILE A 39 -4.392 8.655 3.844 1.00 0.00 C ATOM 615 CG1 ILE A 39 -5.482 8.747 4.914 1.00 0.00 C ATOM 616 CG2 ILE A 39 -2.995 8.550 4.457 1.00 0.00 C ATOM 617 CD1 ILE A 39 -5.932 7.354 5.360 1.00 0.00 C ATOM 0 H ILE A 39 -2.976 9.938 1.413 1.00 0.00 H new ATOM 0 HA ILE A 39 -5.541 10.036 2.746 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.568 7.737 3.284 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -5.107 9.304 5.773 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -6.335 9.301 4.522 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -2.962 7.705 5.144 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -2.260 8.403 3.665 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.766 9.467 4.999 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -6.707 7.448 6.121 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.328 6.808 4.504 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.082 6.812 5.774 1.00 0.00 H new ATOM 629 N ASP A 40 -4.504 11.714 4.379 1.00 0.00 N ATOM 630 CA ASP A 40 -4.013 12.942 4.980 1.00 0.00 C ATOM 631 C ASP A 40 -3.449 12.635 6.369 1.00 0.00 C ATOM 632 O ASP A 40 -2.272 12.877 6.632 1.00 0.00 O ATOM 633 CB ASP A 40 -5.139 13.965 5.142 1.00 0.00 C ATOM 634 CG ASP A 40 -4.782 15.192 5.984 1.00 0.00 C ATOM 635 OD1 ASP A 40 -3.624 15.646 5.862 1.00 0.00 O ATOM 636 OD2 ASP A 40 -5.675 15.647 6.730 1.00 0.00 O ATOM 0 H ASP A 40 -5.382 11.370 4.769 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.244 13.353 4.326 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.450 14.300 4.153 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -5.997 13.469 5.595 1.00 0.00 H new ATOM 641 N VAL A 41 -4.316 12.107 7.221 1.00 0.00 N ATOM 642 CA VAL A 41 -3.919 11.765 8.576 1.00 0.00 C ATOM 643 C VAL A 41 -3.732 10.250 8.681 1.00 0.00 C ATOM 644 O VAL A 41 -4.635 9.485 8.344 1.00 0.00 O ATOM 645 CB VAL A 41 -4.941 12.312 9.574 1.00 0.00 C ATOM 646 CG1 VAL A 41 -6.207 11.451 9.591 1.00 0.00 C ATOM 647 CG2 VAL A 41 -4.335 12.422 10.975 1.00 0.00 C ATOM 0 H VAL A 41 -5.291 11.908 6.999 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.964 12.228 8.823 1.00 0.00 H new ATOM 0 HB VAL A 41 -5.221 13.314 9.250 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -6.917 11.862 10.309 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -6.657 11.446 8.598 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -5.950 10.431 9.878 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -5.082 12.813 11.665 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -4.012 11.436 11.310 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.478 13.095 10.949 1.00 0.00 H new ATOM 657 N CYS A 42 -2.556 9.862 9.150 1.00 0.00 N ATOM 658 CA CYS A 42 -2.239 8.452 9.303 1.00 0.00 C ATOM 659 C CYS A 42 -3.107 7.885 10.428 1.00 0.00 C ATOM 660 O CYS A 42 -3.028 8.339 11.568 1.00 0.00 O ATOM 661 CB CYS A 42 -0.748 8.233 9.567 1.00 0.00 C ATOM 662 SG CYS A 42 -0.182 6.503 9.380 1.00 0.00 S ATOM 0 H CYS A 42 -1.810 10.499 9.429 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.458 7.924 8.375 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.176 8.863 8.886 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.519 8.568 10.579 1.00 0.00 H new ATOM 667 N PRO A 43 -3.938 6.873 10.058 1.00 0.00 N ATOM 668 CA PRO A 43 -4.820 6.238 11.022 1.00 0.00 C ATOM 669 C PRO A 43 -4.038 5.305 11.949 1.00 0.00 C ATOM 670 O PRO A 43 -2.821 5.181 11.828 1.00 0.00 O ATOM 671 CB PRO A 43 -5.859 5.511 10.186 1.00 0.00 C ATOM 672 CG PRO A 43 -5.257 5.378 8.796 1.00 0.00 C ATOM 673 CD PRO A 43 -4.058 6.308 8.717 1.00 0.00 C ATOM 0 HA PRO A 43 -5.297 6.954 11.691 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -6.085 4.532 10.609 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.795 6.069 10.155 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.954 4.348 8.608 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.993 5.638 8.035 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -3.155 5.767 8.433 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.210 7.088 7.971 1.00 0.00 H new ATOM 681 N LYS A 44 -4.771 4.671 12.853 1.00 0.00 N ATOM 682 CA LYS A 44 -4.162 3.753 13.800 1.00 0.00 C ATOM 683 C LYS A 44 -4.144 2.346 13.199 1.00 0.00 C ATOM 684 O LYS A 44 -4.923 2.042 12.297 1.00 0.00 O ATOM 685 CB LYS A 44 -4.868 3.834 15.155 1.00 0.00 C ATOM 686 CG LYS A 44 -3.900 3.515 16.297 1.00 0.00 C ATOM 687 CD LYS A 44 -2.852 4.619 16.452 1.00 0.00 C ATOM 688 CE LYS A 44 -2.287 4.644 17.873 1.00 0.00 C ATOM 689 NZ LYS A 44 -1.232 5.675 17.994 1.00 0.00 N ATOM 0 H LYS A 44 -5.781 4.775 12.949 1.00 0.00 H new ATOM 0 HA LYS A 44 -3.126 4.033 13.990 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -5.283 4.832 15.294 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.704 3.135 15.176 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -4.455 3.402 17.228 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.405 2.563 16.104 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -2.044 4.460 15.738 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.299 5.585 16.218 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -3.087 4.848 18.585 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -1.878 3.666 18.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -0.859 5.678 18.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -0.462 5.463 17.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -1.633 6.609 17.774 1.00 0.00 H new ATOM 703 N SER A 45 -3.246 1.524 13.723 1.00 0.00 N ATOM 704 CA SER A 45 -3.117 0.157 13.250 1.00 0.00 C ATOM 705 C SER A 45 -3.784 -0.804 14.236 1.00 0.00 C ATOM 706 O SER A 45 -4.001 -0.457 15.396 1.00 0.00 O ATOM 707 CB SER A 45 -1.647 -0.221 13.053 1.00 0.00 C ATOM 708 OG SER A 45 -1.170 0.147 11.762 1.00 0.00 O ATOM 0 H SER A 45 -2.601 1.779 14.471 1.00 0.00 H new ATOM 0 HA SER A 45 -3.617 0.081 12.284 1.00 0.00 H new ATOM 0 HB2 SER A 45 -1.041 0.268 13.816 1.00 0.00 H new ATOM 0 HB3 SER A 45 -1.527 -1.296 13.191 1.00 0.00 H new ATOM 0 HG SER A 45 -0.216 0.364 11.815 1.00 0.00 H new ATOM 714 N SER A 46 -4.090 -1.993 13.739 1.00 0.00 N ATOM 715 CA SER A 46 -4.728 -3.006 14.563 1.00 0.00 C ATOM 716 C SER A 46 -3.807 -4.219 14.708 1.00 0.00 C ATOM 717 O SER A 46 -2.676 -4.205 14.224 1.00 0.00 O ATOM 718 CB SER A 46 -6.074 -3.430 13.970 1.00 0.00 C ATOM 719 OG SER A 46 -5.928 -4.463 12.999 1.00 0.00 O ATOM 0 H SER A 46 -3.908 -2.278 12.777 1.00 0.00 H new ATOM 0 HA SER A 46 -4.913 -2.579 15.548 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.730 -3.774 14.770 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.556 -2.567 13.511 1.00 0.00 H new ATOM 0 HG SER A 46 -5.144 -4.278 12.440 1.00 0.00 H new ATOM 725 N LEU A 47 -4.325 -5.239 15.377 1.00 0.00 N ATOM 726 CA LEU A 47 -3.562 -6.457 15.592 1.00 0.00 C ATOM 727 C LEU A 47 -3.722 -7.375 14.378 1.00 0.00 C ATOM 728 O LEU A 47 -2.964 -8.329 14.212 1.00 0.00 O ATOM 729 CB LEU A 47 -3.962 -7.113 16.915 1.00 0.00 C ATOM 730 CG LEU A 47 -3.445 -6.432 18.184 1.00 0.00 C ATOM 731 CD1 LEU A 47 -4.195 -5.125 18.449 1.00 0.00 C ATOM 732 CD2 LEU A 47 -3.509 -7.383 19.381 1.00 0.00 C ATOM 0 H LEU A 47 -5.263 -5.247 15.777 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.500 -6.230 15.683 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -5.050 -7.151 16.964 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.607 -8.143 16.909 1.00 0.00 H new ATOM 0 HG LEU A 47 -2.396 -6.176 18.032 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -3.808 -4.661 19.356 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -4.054 -4.448 17.607 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -5.258 -5.334 18.573 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.136 -6.875 20.270 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -4.541 -7.692 19.546 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -2.895 -8.261 19.181 1.00 0.00 H new ATOM 744 N LEU A 48 -4.714 -7.054 13.560 1.00 0.00 N ATOM 745 CA LEU A 48 -4.982 -7.837 12.366 1.00 0.00 C ATOM 746 C LEU A 48 -4.335 -7.157 11.158 1.00 0.00 C ATOM 747 O LEU A 48 -3.360 -7.664 10.604 1.00 0.00 O ATOM 748 CB LEU A 48 -6.486 -8.072 12.206 1.00 0.00 C ATOM 749 CG LEU A 48 -6.892 -9.370 11.507 1.00 0.00 C ATOM 750 CD1 LEU A 48 -8.414 -9.519 11.467 1.00 0.00 C ATOM 751 CD2 LEU A 48 -6.270 -9.458 10.111 1.00 0.00 C ATOM 0 H LEU A 48 -5.342 -6.262 13.701 1.00 0.00 H new ATOM 0 HA LEU A 48 -4.534 -8.827 12.452 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.943 -8.057 13.195 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.907 -7.235 11.648 1.00 0.00 H new ATOM 0 HG LEU A 48 -6.502 -10.207 12.087 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -8.675 -10.450 10.965 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -8.805 -9.533 12.484 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -8.848 -8.680 10.923 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -6.574 -10.390 9.635 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.609 -8.615 9.508 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -5.184 -9.431 10.194 1.00 0.00 H new ATOM 763 N VAL A 49 -4.902 -6.019 10.785 1.00 0.00 N ATOM 764 CA VAL A 49 -4.392 -5.264 9.653 1.00 0.00 C ATOM 765 C VAL A 49 -3.420 -4.195 10.155 1.00 0.00 C ATOM 766 O VAL A 49 -3.393 -3.885 11.345 1.00 0.00 O ATOM 767 CB VAL A 49 -5.554 -4.684 8.845 1.00 0.00 C ATOM 768 CG1 VAL A 49 -6.562 -5.774 8.473 1.00 0.00 C ATOM 769 CG2 VAL A 49 -6.235 -3.544 9.604 1.00 0.00 C ATOM 0 H VAL A 49 -5.710 -5.601 11.247 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.838 -5.916 8.978 1.00 0.00 H new ATOM 0 HB VAL A 49 -5.147 -4.275 7.920 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -7.378 -5.335 7.899 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -6.067 -6.538 7.874 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -6.960 -6.227 9.381 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -7.057 -3.150 9.007 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.621 -3.918 10.552 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -5.512 -2.751 9.794 1.00 0.00 H new ATOM 779 N LYS A 50 -2.645 -3.660 9.223 1.00 0.00 N ATOM 780 CA LYS A 50 -1.674 -2.632 9.556 1.00 0.00 C ATOM 781 C LYS A 50 -1.621 -1.602 8.426 1.00 0.00 C ATOM 782 O LYS A 50 -1.490 -1.963 7.257 1.00 0.00 O ATOM 783 CB LYS A 50 -0.318 -3.261 9.879 1.00 0.00 C ATOM 784 CG LYS A 50 0.252 -2.696 11.182 1.00 0.00 C ATOM 785 CD LYS A 50 -0.203 -3.525 12.384 1.00 0.00 C ATOM 786 CE LYS A 50 0.549 -3.113 13.651 1.00 0.00 C ATOM 787 NZ LYS A 50 1.858 -3.801 13.724 1.00 0.00 N ATOM 0 H LYS A 50 -2.670 -3.919 8.237 1.00 0.00 H new ATOM 0 HA LYS A 50 -1.976 -2.100 10.458 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -0.426 -4.342 9.964 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.378 -3.073 9.062 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.341 -2.687 11.133 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -0.070 -1.662 11.306 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -1.275 -3.396 12.535 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -0.035 -4.583 12.185 1.00 0.00 H new ATOM 0 HE2 LYS A 50 0.698 -2.033 13.658 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -0.047 -3.358 14.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 2.355 -3.510 14.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.709 -4.830 13.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 2.431 -3.547 12.894 1.00 0.00 H new ATOM 801 N TYR A 51 -1.725 -0.339 8.814 1.00 0.00 N ATOM 802 CA TYR A 51 -1.691 0.746 7.848 1.00 0.00 C ATOM 803 C TYR A 51 -0.412 1.572 7.997 1.00 0.00 C ATOM 804 O TYR A 51 -0.328 2.443 8.861 1.00 0.00 O ATOM 805 CB TYR A 51 -2.896 1.633 8.167 1.00 0.00 C ATOM 806 CG TYR A 51 -4.247 0.964 7.903 1.00 0.00 C ATOM 807 CD1 TYR A 51 -4.795 0.991 6.637 1.00 0.00 C ATOM 808 CD2 TYR A 51 -4.918 0.334 8.932 1.00 0.00 C ATOM 809 CE1 TYR A 51 -6.067 0.362 6.389 1.00 0.00 C ATOM 810 CE2 TYR A 51 -6.189 -0.295 8.684 1.00 0.00 C ATOM 811 CZ TYR A 51 -6.701 -0.250 7.425 1.00 0.00 C ATOM 812 OH TYR A 51 -7.902 -0.844 7.191 1.00 0.00 O ATOM 0 H TYR A 51 -1.833 -0.043 9.784 1.00 0.00 H new ATOM 0 HA TYR A 51 -1.717 0.355 6.831 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -2.848 1.931 9.214 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -2.831 2.545 7.573 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -4.270 1.484 5.832 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -4.489 0.313 9.923 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -6.507 0.376 5.403 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.724 -0.792 9.480 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.808 -1.497 6.467 1.00 0.00 H new ATOM 822 N VAL A 52 0.554 1.269 7.141 1.00 0.00 N ATOM 823 CA VAL A 52 1.825 1.973 7.167 1.00 0.00 C ATOM 824 C VAL A 52 1.748 3.189 6.241 1.00 0.00 C ATOM 825 O VAL A 52 1.309 3.076 5.098 1.00 0.00 O ATOM 826 CB VAL A 52 2.961 1.015 6.803 1.00 0.00 C ATOM 827 CG1 VAL A 52 4.171 1.780 6.263 1.00 0.00 C ATOM 828 CG2 VAL A 52 3.350 0.146 8.000 1.00 0.00 C ATOM 0 H VAL A 52 0.482 0.546 6.426 1.00 0.00 H new ATOM 0 HA VAL A 52 2.038 2.341 8.171 1.00 0.00 H new ATOM 0 HB VAL A 52 2.603 0.355 6.013 1.00 0.00 H new ATOM 0 HG11 VAL A 52 4.964 1.076 6.012 1.00 0.00 H new ATOM 0 HG12 VAL A 52 3.882 2.335 5.370 1.00 0.00 H new ATOM 0 HG13 VAL A 52 4.530 2.475 7.022 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.159 -0.526 7.714 1.00 0.00 H new ATOM 0 HG22 VAL A 52 3.680 0.783 8.820 1.00 0.00 H new ATOM 0 HG23 VAL A 52 2.488 -0.440 8.320 1.00 0.00 H new ATOM 838 N CYS A 53 2.182 4.323 6.771 1.00 0.00 N ATOM 839 CA CYS A 53 2.168 5.559 6.006 1.00 0.00 C ATOM 840 C CYS A 53 3.616 5.998 5.776 1.00 0.00 C ATOM 841 O CYS A 53 4.489 5.723 6.597 1.00 0.00 O ATOM 842 CB CYS A 53 1.347 6.646 6.702 1.00 0.00 C ATOM 843 SG CYS A 53 -0.237 6.071 7.417 1.00 0.00 S ATOM 0 H CYS A 53 2.545 4.412 7.720 1.00 0.00 H new ATOM 0 HA CYS A 53 1.683 5.389 5.045 1.00 0.00 H new ATOM 0 HB2 CYS A 53 1.950 7.085 7.497 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.139 7.440 5.985 1.00 0.00 H new ATOM 848 N CYS A 54 3.825 6.672 4.655 1.00 0.00 N ATOM 849 CA CYS A 54 5.152 7.151 4.306 1.00 0.00 C ATOM 850 C CYS A 54 5.000 8.453 3.517 1.00 0.00 C ATOM 851 O CYS A 54 4.004 8.650 2.823 1.00 0.00 O ATOM 852 CB CYS A 54 5.946 6.101 3.527 1.00 0.00 C ATOM 853 SG CYS A 54 4.929 4.802 2.734 1.00 0.00 S ATOM 0 H CYS A 54 3.098 6.898 3.976 1.00 0.00 H new ATOM 0 HA CYS A 54 5.723 7.342 5.215 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.531 6.605 2.758 1.00 0.00 H new ATOM 0 HB3 CYS A 54 6.654 5.625 4.205 1.00 0.00 H new ATOM 858 N ASN A 55 6.003 9.308 3.650 1.00 0.00 N ATOM 859 CA ASN A 55 5.994 10.586 2.958 1.00 0.00 C ATOM 860 C ASN A 55 7.014 10.551 1.818 1.00 0.00 C ATOM 861 O ASN A 55 7.854 11.442 1.705 1.00 0.00 O ATOM 862 CB ASN A 55 6.379 11.726 3.902 1.00 0.00 C ATOM 863 CG ASN A 55 7.733 11.459 4.562 1.00 0.00 C ATOM 864 OD1 ASN A 55 7.921 10.494 5.286 1.00 0.00 O ATOM 865 ND2 ASN A 55 8.664 12.363 4.273 1.00 0.00 N ATOM 0 H ASN A 55 6.828 9.141 4.227 1.00 0.00 H new ATOM 0 HA ASN A 55 4.987 10.757 2.578 1.00 0.00 H new ATOM 0 HB2 ASN A 55 6.419 12.664 3.348 1.00 0.00 H new ATOM 0 HB3 ASN A 55 5.613 11.842 4.669 1.00 0.00 H new ATOM 0 HD21 ASN A 55 9.602 12.273 4.664 1.00 0.00 H new ATOM 0 HD22 ASN A 55 8.441 13.147 3.660 1.00 0.00 H new ATOM 872 N THR A 56 6.908 9.512 1.003 1.00 0.00 N ATOM 873 CA THR A 56 7.810 9.350 -0.124 1.00 0.00 C ATOM 874 C THR A 56 7.030 8.963 -1.382 1.00 0.00 C ATOM 875 O THR A 56 5.941 8.397 -1.291 1.00 0.00 O ATOM 876 CB THR A 56 8.877 8.325 0.268 1.00 0.00 C ATOM 877 OG1 THR A 56 8.163 7.357 1.032 1.00 0.00 O ATOM 878 CG2 THR A 56 9.902 8.893 1.251 1.00 0.00 C ATOM 0 H THR A 56 6.211 8.774 1.101 1.00 0.00 H new ATOM 0 HA THR A 56 8.311 10.287 -0.366 1.00 0.00 H new ATOM 0 HB THR A 56 9.390 7.974 -0.628 1.00 0.00 H new ATOM 0 HG1 THR A 56 8.779 6.653 1.326 1.00 0.00 H new ATOM 0 HG21 THR A 56 10.636 8.125 1.496 1.00 0.00 H new ATOM 0 HG22 THR A 56 10.407 9.746 0.798 1.00 0.00 H new ATOM 0 HG23 THR A 56 9.395 9.213 2.161 1.00 0.00 H new ATOM 886 N ASP A 57 7.616 9.283 -2.526 1.00 0.00 N ATOM 887 CA ASP A 57 6.989 8.976 -3.800 1.00 0.00 C ATOM 888 C ASP A 57 7.042 7.466 -4.039 1.00 0.00 C ATOM 889 O ASP A 57 8.056 6.826 -3.765 1.00 0.00 O ATOM 890 CB ASP A 57 7.721 9.664 -4.954 1.00 0.00 C ATOM 891 CG ASP A 57 7.653 11.192 -4.944 1.00 0.00 C ATOM 892 OD1 ASP A 57 6.650 11.719 -5.472 1.00 0.00 O ATOM 893 OD2 ASP A 57 8.605 11.800 -4.408 1.00 0.00 O ATOM 0 H ASP A 57 8.519 9.752 -2.597 1.00 0.00 H new ATOM 0 HA ASP A 57 5.959 9.331 -3.763 1.00 0.00 H new ATOM 0 HB2 ASP A 57 8.768 9.362 -4.932 1.00 0.00 H new ATOM 0 HB3 ASP A 57 7.305 9.303 -5.895 1.00 0.00 H new ATOM 898 N LYS A 58 5.938 6.940 -4.548 1.00 0.00 N ATOM 899 CA LYS A 58 5.846 5.517 -4.827 1.00 0.00 C ATOM 900 C LYS A 58 6.386 4.731 -3.630 1.00 0.00 C ATOM 901 O LYS A 58 7.256 3.877 -3.786 1.00 0.00 O ATOM 902 CB LYS A 58 6.544 5.184 -6.147 1.00 0.00 C ATOM 903 CG LYS A 58 5.898 5.935 -7.313 1.00 0.00 C ATOM 904 CD LYS A 58 6.483 5.477 -8.651 1.00 0.00 C ATOM 905 CE LYS A 58 5.795 4.201 -9.141 1.00 0.00 C ATOM 906 NZ LYS A 58 6.340 3.791 -10.455 1.00 0.00 N ATOM 0 H LYS A 58 5.099 7.474 -4.775 1.00 0.00 H new ATOM 0 HA LYS A 58 4.805 5.221 -4.960 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.600 5.447 -6.081 1.00 0.00 H new ATOM 0 HB3 LYS A 58 6.494 4.110 -6.329 1.00 0.00 H new ATOM 0 HG2 LYS A 58 4.821 5.767 -7.306 1.00 0.00 H new ATOM 0 HG3 LYS A 58 6.054 7.007 -7.191 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.365 6.266 -9.393 1.00 0.00 H new ATOM 0 HD3 LYS A 58 7.553 5.299 -8.543 1.00 0.00 H new ATOM 0 HE2 LYS A 58 5.939 3.401 -8.415 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.721 4.368 -9.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 5.863 2.924 -10.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 6.180 4.549 -11.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 7.361 3.612 -10.367 1.00 0.00 H new ATOM 920 N CYS A 59 5.846 5.049 -2.462 1.00 0.00 N ATOM 921 CA CYS A 59 6.263 4.383 -1.240 1.00 0.00 C ATOM 922 C CYS A 59 5.387 3.143 -1.046 1.00 0.00 C ATOM 923 O CYS A 59 5.893 2.061 -0.752 1.00 0.00 O ATOM 924 CB CYS A 59 6.198 5.322 -0.034 1.00 0.00 C ATOM 925 SG CYS A 59 4.594 5.330 0.847 1.00 0.00 S ATOM 0 H CYS A 59 5.124 5.758 -2.337 1.00 0.00 H new ATOM 0 HA CYS A 59 7.306 4.080 -1.326 1.00 0.00 H new ATOM 0 HB2 CYS A 59 6.982 5.041 0.670 1.00 0.00 H new ATOM 0 HB3 CYS A 59 6.418 6.336 -0.368 1.00 0.00 H new ATOM 930 N ASN A 60 4.089 3.342 -1.217 1.00 0.00 N ATOM 931 CA ASN A 60 3.138 2.254 -1.065 1.00 0.00 C ATOM 932 C ASN A 60 3.051 1.471 -2.376 1.00 0.00 C ATOM 933 O ASN A 60 3.034 0.241 -2.369 1.00 0.00 O ATOM 934 CB ASN A 60 1.741 2.785 -0.737 1.00 0.00 C ATOM 935 CG ASN A 60 1.176 3.599 -1.903 1.00 0.00 C ATOM 936 OD1 ASN A 60 1.899 4.134 -2.728 1.00 0.00 O ATOM 937 ND2 ASN A 60 -0.152 3.664 -1.925 1.00 0.00 N ATOM 0 H ASN A 60 3.673 4.241 -1.460 1.00 0.00 H new ATOM 0 HA ASN A 60 3.482 1.617 -0.250 1.00 0.00 H new ATOM 0 HB2 ASN A 60 1.075 1.952 -0.514 1.00 0.00 H new ATOM 0 HB3 ASN A 60 1.785 3.406 0.157 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -0.625 4.185 -2.663 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -0.698 3.193 -1.203 1.00 0.00 H new TER 944 ASN A 60 HETATM 945 O HOH A 61 -0.203 -9.105 3.528 1.00 0.00 O HETATM 948 O HOH A 62 5.509 -8.288 8.466 1.00 0.00 O