USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 511 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 0 MET CE :methyl -117:sc= 0 (180deg=-0.00628) USER MOD Single : A 0 MET N :NH3+ -118:sc= 0.0151 (180deg=-0.191) USER MOD Single : A 2 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0845) USER MOD Single : A 4 ASN : amide:sc= -1.74! C(o=-1.7!,f=-6.7!) USER MOD Single : A 5 LYS NZ :NH3+ -171:sc= 0.963 (180deg=0.903) 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+ 169:sc= 0.694 (180deg=0.615) USER MOD Single : A 19 ASN : amide:sc= -0.704 K(o=-0.7,f=-1.8!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 155:sc= 0 (180deg=-0.169) USER MOD Single : A 24 MET CE :methyl -155:sc= 0 (180deg=-0.723) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl -165:sc= -0.0249 (180deg=-0.308) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= 0.493 K(o=0.49,f=-4.1!) USER MOD Single : A 46 SER OG : rot -28:sc= 1.48 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= 0.115 K(o=0.12,f=-4!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -1.46! USER MOD Single : A 60 ASN : amide:sc= -3.21 K(o=-3.2,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 -9.252 11.074 -3.385 1.00 0.00 N ATOM 2 CA MET A 0 -8.049 10.398 -2.932 1.00 0.00 C ATOM 3 C MET A 0 -8.050 8.929 -3.364 1.00 0.00 C ATOM 4 O MET A 0 -9.108 8.317 -3.494 1.00 0.00 O ATOM 5 CB MET A 0 -7.926 10.509 -1.413 1.00 0.00 C ATOM 6 CG MET A 0 -7.655 11.917 -0.905 1.00 0.00 C ATOM 7 SD MET A 0 -7.694 12.025 0.895 1.00 0.00 S ATOM 8 CE MET A 0 -9.459 12.085 1.193 1.00 0.00 C ATOM 0 H1 MET A 0 -8.994 11.843 -4.036 1.00 0.00 H new ATOM 0 H2 MET A 0 -9.867 10.395 -3.877 1.00 0.00 H new ATOM 0 H3 MET A 0 -9.757 11.469 -2.566 1.00 0.00 H new ATOM 0 HA MET A 0 -7.188 10.883 -3.392 1.00 0.00 H new ATOM 0 HB2 MET A 0 -8.847 10.143 -0.959 1.00 0.00 H new ATOM 0 HB3 MET A 0 -7.122 9.854 -1.077 1.00 0.00 H new ATOM 0 HG2 MET A 0 -6.680 12.247 -1.264 1.00 0.00 H new ATOM 0 HG3 MET A 0 -8.396 12.599 -1.322 1.00 0.00 H new ATOM 0 HE1 MET A 0 -9.717 13.036 1.658 1.00 0.00 H new ATOM 0 HE2 MET A 0 -9.991 11.987 0.247 1.00 0.00 H new ATOM 0 HE3 MET A 0 -9.744 11.268 1.856 1.00 0.00 H new ATOM 21 N LEU A 1 -6.850 8.408 -3.576 1.00 0.00 N ATOM 22 CA LEU A 1 -6.700 7.124 -4.241 1.00 0.00 C ATOM 23 C LEU A 1 -7.221 6.015 -3.326 1.00 0.00 C ATOM 24 O LEU A 1 -7.655 6.284 -2.206 1.00 0.00 O ATOM 25 CB LEU A 1 -5.233 6.881 -4.619 1.00 0.00 C ATOM 26 CG LEU A 1 -4.855 7.276 -6.052 1.00 0.00 C ATOM 27 CD1 LEU A 1 -4.774 8.792 -6.173 1.00 0.00 C ATOM 28 CD2 LEU A 1 -3.525 6.634 -6.422 1.00 0.00 C ATOM 0 H LEU A 1 -5.974 8.851 -3.300 1.00 0.00 H new ATOM 0 HA LEU A 1 -7.283 7.124 -5.162 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -4.599 7.436 -3.927 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -5.009 5.824 -4.479 1.00 0.00 H new ATOM 0 HG LEU A 1 -5.621 6.920 -6.741 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -4.505 9.062 -7.194 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -5.741 9.229 -5.925 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -4.018 9.172 -5.486 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -3.256 6.915 -7.440 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -2.752 6.977 -5.735 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -3.614 5.550 -6.356 1.00 0.00 H new ATOM 40 N LYS A 2 -7.164 4.796 -3.835 1.00 0.00 N ATOM 41 CA LYS A 2 -7.553 3.636 -3.050 1.00 0.00 C ATOM 42 C LYS A 2 -6.400 2.632 -3.025 1.00 0.00 C ATOM 43 O LYS A 2 -5.716 2.439 -4.031 1.00 0.00 O ATOM 44 CB LYS A 2 -8.819 2.993 -3.618 1.00 0.00 C ATOM 45 CG LYS A 2 -9.865 3.986 -4.107 1.00 0.00 C ATOM 46 CD LYS A 2 -10.561 4.674 -2.942 1.00 0.00 C ATOM 47 CE LYS A 2 -11.480 5.786 -3.423 1.00 0.00 C ATOM 48 NZ LYS A 2 -12.528 5.280 -4.350 1.00 0.00 N ATOM 0 H LYS A 2 -6.854 4.584 -4.783 1.00 0.00 H new ATOM 0 HA LYS A 2 -7.774 3.954 -2.031 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -8.540 2.341 -4.446 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -9.266 2.361 -2.851 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -9.391 4.734 -4.743 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.603 3.468 -4.720 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -11.138 3.942 -2.377 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.815 5.085 -2.262 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -11.954 6.262 -2.564 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -10.890 6.552 -3.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -13.212 6.038 -4.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -12.086 4.973 -5.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -13.020 4.475 -3.912 1.00 0.00 H new ATOM 62 N CYS A 3 -6.218 2.016 -1.866 1.00 0.00 N ATOM 63 CA CYS A 3 -5.208 0.982 -1.718 1.00 0.00 C ATOM 64 C CYS A 3 -5.900 -0.305 -1.265 1.00 0.00 C ATOM 65 O CYS A 3 -6.916 -0.258 -0.572 1.00 0.00 O ATOM 66 CB CYS A 3 -4.103 1.406 -0.750 1.00 0.00 C ATOM 67 SG CYS A 3 -3.250 2.964 -1.193 1.00 0.00 S ATOM 0 H CYS A 3 -6.753 2.213 -1.020 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.716 0.811 -2.676 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.533 1.514 0.246 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.364 0.607 -0.692 1.00 0.00 H new ATOM 73 N ASN A 4 -5.323 -1.425 -1.674 1.00 0.00 N ATOM 74 CA ASN A 4 -5.914 -2.721 -1.384 1.00 0.00 C ATOM 75 C ASN A 4 -5.554 -3.134 0.044 1.00 0.00 C ATOM 76 O ASN A 4 -4.487 -2.783 0.545 1.00 0.00 O ATOM 77 CB ASN A 4 -5.474 -3.777 -2.381 1.00 0.00 C ATOM 78 CG ASN A 4 -6.024 -3.570 -3.765 1.00 0.00 C ATOM 79 OD1 ASN A 4 -7.020 -2.863 -3.959 1.00 0.00 O ATOM 80 ND2 ASN A 4 -5.431 -4.247 -4.715 1.00 0.00 N ATOM 0 H ASN A 4 -4.452 -1.462 -2.204 1.00 0.00 H new ATOM 0 HA ASN A 4 -6.997 -2.635 -1.474 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.385 -3.786 -2.430 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -5.785 -4.757 -2.019 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -5.788 -4.206 -5.670 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -4.612 -4.816 -4.501 1.00 0.00 H new ATOM 87 N LYS A 5 -6.463 -3.877 0.658 1.00 0.00 N ATOM 88 CA LYS A 5 -6.308 -4.245 2.055 1.00 0.00 C ATOM 89 C LYS A 5 -6.700 -5.713 2.237 1.00 0.00 C ATOM 90 O LYS A 5 -5.839 -6.594 2.236 1.00 0.00 O ATOM 91 CB LYS A 5 -7.157 -3.343 2.953 1.00 0.00 C ATOM 92 CG LYS A 5 -6.731 -1.881 2.957 1.00 0.00 C ATOM 93 CD LYS A 5 -5.353 -1.706 3.578 1.00 0.00 C ATOM 94 CE LYS A 5 -5.309 -2.265 4.993 1.00 0.00 C ATOM 95 NZ LYS A 5 -4.156 -1.728 5.766 1.00 0.00 N ATOM 0 H LYS A 5 -7.309 -4.234 0.214 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.266 -4.113 2.345 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -8.197 -3.405 2.631 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.116 -3.724 3.973 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.723 -1.500 1.936 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -7.460 -1.290 3.512 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.608 -2.210 2.962 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.091 -0.648 3.594 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.237 -2.021 5.509 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.244 -3.352 4.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.071 -2.243 6.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -3.282 -1.848 5.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.308 -0.717 5.959 1.00 0.00 H new ATOM 109 N LEU A 6 -7.996 -5.934 2.388 1.00 0.00 N ATOM 110 CA LEU A 6 -8.513 -7.282 2.553 1.00 0.00 C ATOM 111 C LEU A 6 -8.738 -7.907 1.177 1.00 0.00 C ATOM 112 O LEU A 6 -9.285 -7.265 0.280 1.00 0.00 O ATOM 113 CB LEU A 6 -9.813 -7.267 3.368 1.00 0.00 C ATOM 114 CG LEU A 6 -10.432 -8.644 3.634 1.00 0.00 C ATOM 115 CD1 LEU A 6 -9.514 -9.466 4.528 1.00 0.00 C ATOM 116 CD2 LEU A 6 -11.799 -8.472 4.279 1.00 0.00 C ATOM 0 H LEU A 6 -8.706 -5.201 2.400 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.787 -7.882 3.102 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -9.618 -6.783 4.325 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -10.545 -6.652 2.844 1.00 0.00 H new ATOM 0 HG LEU A 6 -10.554 -9.175 2.690 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -9.963 -10.442 4.711 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.549 -9.596 4.037 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.371 -8.949 5.477 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -12.238 -9.452 4.468 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -11.692 -7.935 5.221 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -12.448 -7.906 3.611 1.00 0.00 H new ATOM 128 N VAL A 7 -8.308 -9.154 1.049 1.00 0.00 N ATOM 129 CA VAL A 7 -8.492 -9.887 -0.192 1.00 0.00 C ATOM 130 C VAL A 7 -9.987 -10.088 -0.443 1.00 0.00 C ATOM 131 O VAL A 7 -10.782 -10.104 0.494 1.00 0.00 O ATOM 132 CB VAL A 7 -7.781 -11.254 -0.161 1.00 0.00 C ATOM 133 CG1 VAL A 7 -6.280 -11.070 0.007 1.00 0.00 C ATOM 134 CG2 VAL A 7 -8.340 -12.120 0.957 1.00 0.00 C ATOM 0 H VAL A 7 -7.832 -9.676 1.785 1.00 0.00 H new ATOM 0 HA VAL A 7 -8.049 -9.303 -0.999 1.00 0.00 H new ATOM 0 HB VAL A 7 -7.962 -11.758 -1.110 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.794 -12.045 0.027 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -5.889 -10.487 -0.827 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -6.080 -10.546 0.942 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.826 -13.081 0.964 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -8.189 -11.621 1.914 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -9.406 -12.279 0.795 1.00 0.00 H new ATOM 144 N PRO A 8 -10.334 -10.241 -1.750 1.00 0.00 N ATOM 145 CA PRO A 8 -9.325 -10.241 -2.796 1.00 0.00 C ATOM 146 C PRO A 8 -8.982 -8.812 -3.226 1.00 0.00 C ATOM 147 O PRO A 8 -7.812 -8.483 -3.417 1.00 0.00 O ATOM 148 CB PRO A 8 -9.967 -11.049 -3.929 1.00 0.00 C ATOM 149 CG PRO A 8 -11.424 -10.757 -3.815 1.00 0.00 C ATOM 150 CD PRO A 8 -11.678 -10.561 -2.345 1.00 0.00 C ATOM 0 HA PRO A 8 -8.377 -10.674 -2.476 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.577 -10.749 -4.901 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.766 -12.115 -3.820 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -11.692 -9.866 -4.382 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -12.022 -11.578 -4.211 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -12.387 -9.752 -2.173 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -12.103 -11.459 -1.896 1.00 0.00 H new ATOM 158 N ILE A 9 -10.020 -8.003 -3.364 1.00 0.00 N ATOM 159 CA ILE A 9 -9.889 -6.723 -4.037 1.00 0.00 C ATOM 160 C ILE A 9 -10.191 -5.597 -3.047 1.00 0.00 C ATOM 161 O ILE A 9 -9.871 -4.437 -3.304 1.00 0.00 O ATOM 162 CB ILE A 9 -10.761 -6.685 -5.294 1.00 0.00 C ATOM 163 CG1 ILE A 9 -10.387 -7.818 -6.253 1.00 0.00 C ATOM 164 CG2 ILE A 9 -10.689 -5.314 -5.969 1.00 0.00 C ATOM 165 CD1 ILE A 9 -8.924 -7.703 -6.692 1.00 0.00 C ATOM 0 H ILE A 9 -10.958 -8.209 -3.020 1.00 0.00 H new ATOM 0 HA ILE A 9 -8.865 -6.579 -4.382 1.00 0.00 H new ATOM 0 HB ILE A 9 -11.798 -6.843 -4.997 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -10.550 -8.780 -5.767 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -11.037 -7.789 -7.128 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -11.317 -5.313 -6.860 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -11.040 -4.549 -5.277 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -9.658 -5.102 -6.252 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -8.683 -8.519 -7.373 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -8.770 -6.750 -7.199 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -8.276 -7.757 -5.817 1.00 0.00 H new ATOM 177 N ALA A 10 -10.803 -5.977 -1.935 1.00 0.00 N ATOM 178 CA ALA A 10 -11.278 -5.001 -0.970 1.00 0.00 C ATOM 179 C ALA A 10 -10.202 -3.934 -0.757 1.00 0.00 C ATOM 180 O ALA A 10 -9.026 -4.259 -0.595 1.00 0.00 O ATOM 181 CB ALA A 10 -11.661 -5.710 0.330 1.00 0.00 C ATOM 0 H ALA A 10 -10.981 -6.949 -1.681 1.00 0.00 H new ATOM 0 HA ALA A 10 -12.171 -4.499 -1.342 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -12.017 -4.976 1.053 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -12.450 -6.435 0.130 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -10.789 -6.224 0.734 1.00 0.00 H new ATOM 187 N TYR A 11 -10.640 -2.685 -0.764 1.00 0.00 N ATOM 188 CA TYR A 11 -9.718 -1.567 -0.665 1.00 0.00 C ATOM 189 C TYR A 11 -10.247 -0.504 0.301 1.00 0.00 C ATOM 190 O TYR A 11 -11.437 -0.481 0.614 1.00 0.00 O ATOM 191 CB TYR A 11 -9.633 -0.966 -2.070 1.00 0.00 C ATOM 192 CG TYR A 11 -10.975 -0.483 -2.623 1.00 0.00 C ATOM 193 CD1 TYR A 11 -11.402 0.805 -2.369 1.00 0.00 C ATOM 194 CD2 TYR A 11 -11.757 -1.333 -3.376 1.00 0.00 C ATOM 195 CE1 TYR A 11 -12.665 1.260 -2.889 1.00 0.00 C ATOM 196 CE2 TYR A 11 -13.019 -0.878 -3.897 1.00 0.00 C ATOM 197 CZ TYR A 11 -13.411 0.397 -3.628 1.00 0.00 C ATOM 198 OH TYR A 11 -14.604 0.827 -4.119 1.00 0.00 O ATOM 0 H TYR A 11 -11.623 -2.422 -0.837 1.00 0.00 H new ATOM 0 HA TYR A 11 -8.749 -1.900 -0.293 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -8.936 -0.128 -2.054 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -9.219 -1.712 -2.749 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -10.789 1.471 -1.780 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -11.422 -2.340 -3.575 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -13.012 2.264 -2.696 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -13.641 -1.534 -4.488 1.00 0.00 H new ATOM 0 HH TYR A 11 -15.027 0.105 -4.628 1.00 0.00 H new ATOM 208 N LYS A 12 -9.337 0.352 0.742 1.00 0.00 N ATOM 209 CA LYS A 12 -9.706 1.446 1.623 1.00 0.00 C ATOM 210 C LYS A 12 -9.277 2.772 0.991 1.00 0.00 C ATOM 211 O LYS A 12 -8.344 2.807 0.188 1.00 0.00 O ATOM 212 CB LYS A 12 -9.071 1.272 3.002 1.00 0.00 C ATOM 213 CG LYS A 12 -9.684 0.159 3.842 1.00 0.00 C ATOM 214 CD LYS A 12 -9.080 0.122 5.238 1.00 0.00 C ATOM 215 CE LYS A 12 -9.749 -0.936 6.103 1.00 0.00 C ATOM 216 NZ LYS A 12 -9.238 -0.917 7.501 1.00 0.00 N ATOM 0 H LYS A 12 -8.346 0.310 0.506 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.788 1.447 1.756 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -8.007 1.071 2.876 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -9.155 2.211 3.548 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -10.762 0.306 3.914 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.525 -0.800 3.349 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.012 -0.084 5.169 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -9.186 1.100 5.708 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.827 -0.772 6.108 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.579 -1.921 5.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.719 -1.653 8.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.214 -1.099 7.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.423 0.014 7.926 1.00 0.00 H new ATOM 230 N THR A 13 -9.975 3.830 1.375 1.00 0.00 N ATOM 231 CA THR A 13 -9.708 5.146 0.821 1.00 0.00 C ATOM 232 C THR A 13 -8.535 5.804 1.553 1.00 0.00 C ATOM 233 O THR A 13 -8.519 5.860 2.782 1.00 0.00 O ATOM 234 CB THR A 13 -10.944 6.059 0.909 1.00 0.00 C ATOM 235 OG1 THR A 13 -12.029 5.470 0.179 1.00 0.00 O ATOM 236 CG2 THR A 13 -10.636 7.432 0.331 1.00 0.00 C ATOM 0 H THR A 13 -10.726 3.803 2.064 1.00 0.00 H new ATOM 0 HA THR A 13 -9.455 5.012 -0.231 1.00 0.00 H new ATOM 0 HB THR A 13 -11.220 6.171 1.957 1.00 0.00 H new ATOM 0 HG1 THR A 13 -12.816 6.051 0.237 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.522 8.064 0.402 1.00 0.00 H new ATOM 0 HG22 THR A 13 -9.819 7.888 0.891 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.346 7.330 -0.715 1.00 0.00 H new ATOM 244 N CYS A 14 -7.584 6.286 0.767 1.00 0.00 N ATOM 245 CA CYS A 14 -6.366 6.849 1.325 1.00 0.00 C ATOM 246 C CYS A 14 -6.721 8.160 2.028 1.00 0.00 C ATOM 247 O CYS A 14 -7.565 8.916 1.549 1.00 0.00 O ATOM 248 CB CYS A 14 -5.292 7.048 0.254 1.00 0.00 C ATOM 249 SG CYS A 14 -4.624 5.500 -0.462 1.00 0.00 S ATOM 0 H CYS A 14 -7.632 6.298 -0.252 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.939 6.154 2.048 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.709 7.653 -0.551 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.469 7.616 0.686 1.00 0.00 H new ATOM 255 N PRO A 15 -6.040 8.398 3.180 1.00 0.00 N ATOM 256 CA PRO A 15 -6.242 9.626 3.930 1.00 0.00 C ATOM 257 C PRO A 15 -5.518 10.799 3.263 1.00 0.00 C ATOM 258 O PRO A 15 -4.545 10.601 2.537 1.00 0.00 O ATOM 259 CB PRO A 15 -5.680 9.309 5.319 1.00 0.00 C ATOM 260 CG PRO A 15 -4.581 8.336 5.063 1.00 0.00 C ATOM 261 CD PRO A 15 -5.052 7.498 3.904 1.00 0.00 C ATOM 0 HA PRO A 15 -7.287 9.932 3.978 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -5.308 10.208 5.811 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.444 8.883 5.969 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.650 8.849 4.824 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -4.389 7.720 5.941 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -4.224 7.211 3.256 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -5.525 6.577 4.243 1.00 0.00 H new ATOM 269 N GLU A 16 -6.021 11.994 3.534 1.00 0.00 N ATOM 270 CA GLU A 16 -5.397 13.202 3.024 1.00 0.00 C ATOM 271 C GLU A 16 -3.938 13.279 3.481 1.00 0.00 C ATOM 272 O GLU A 16 -3.632 13.017 4.642 1.00 0.00 O ATOM 273 CB GLU A 16 -6.169 14.441 3.485 1.00 0.00 C ATOM 274 CG GLU A 16 -5.608 15.758 2.968 1.00 0.00 C ATOM 275 CD GLU A 16 -6.448 16.923 3.417 1.00 0.00 C ATOM 276 OE1 GLU A 16 -7.423 16.701 4.094 1.00 0.00 O ATOM 277 OE2 GLU A 16 -6.054 18.040 3.179 1.00 0.00 O ATOM 0 H GLU A 16 -6.854 12.151 4.101 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.419 13.170 1.935 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.206 14.350 3.162 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -6.176 14.466 4.575 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.586 15.885 3.324 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.566 15.735 1.879 1.00 0.00 H new ATOM 285 N GLY A 17 -3.078 13.644 2.542 1.00 0.00 N ATOM 286 CA GLY A 17 -1.651 13.696 2.814 1.00 0.00 C ATOM 287 C GLY A 17 -0.944 12.449 2.276 1.00 0.00 C ATOM 288 O GLY A 17 0.237 12.499 1.937 1.00 0.00 O ATOM 0 H GLY A 17 -3.341 13.907 1.592 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.222 14.587 2.356 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.485 13.778 3.888 1.00 0.00 H new ATOM 292 N LYS A 18 -1.696 11.362 2.217 1.00 0.00 N ATOM 293 CA LYS A 18 -1.217 10.155 1.566 1.00 0.00 C ATOM 294 C LYS A 18 -1.824 10.062 0.163 1.00 0.00 C ATOM 295 O LYS A 18 -2.885 10.627 -0.097 1.00 0.00 O ATOM 296 CB LYS A 18 -1.568 8.915 2.390 1.00 0.00 C ATOM 297 CG LYS A 18 -0.914 8.869 3.765 1.00 0.00 C ATOM 298 CD LYS A 18 -1.178 7.540 4.458 1.00 0.00 C ATOM 299 CE LYS A 18 -0.211 7.316 5.611 1.00 0.00 C ATOM 300 NZ LYS A 18 -0.339 5.949 6.187 1.00 0.00 N ATOM 0 H LYS A 18 -2.635 11.291 2.610 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.131 10.201 1.486 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.650 8.870 2.514 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.274 8.027 1.831 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.160 9.022 3.664 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.296 9.684 4.379 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.202 7.519 4.830 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.084 6.727 3.738 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.810 7.469 5.263 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.396 8.056 6.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.453 5.771 6.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.237 5.874 6.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.322 5.246 5.420 1.00 0.00 H new ATOM 314 N ASN A 19 -1.123 9.343 -0.703 1.00 0.00 N ATOM 315 CA ASN A 19 -1.489 9.303 -2.108 1.00 0.00 C ATOM 316 C ASN A 19 -1.071 7.956 -2.700 1.00 0.00 C ATOM 317 O ASN A 19 -1.753 7.418 -3.573 1.00 0.00 O ATOM 318 CB ASN A 19 -0.869 10.450 -2.886 1.00 0.00 C ATOM 319 CG ASN A 19 -1.224 10.452 -4.347 1.00 0.00 C ATOM 320 OD1 ASN A 19 -2.393 10.592 -4.723 1.00 0.00 O ATOM 321 ND2 ASN A 19 -0.234 10.215 -5.169 1.00 0.00 N ATOM 0 H ASN A 19 -0.305 8.785 -0.458 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.570 9.416 -2.187 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -1.189 11.393 -2.442 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.215 10.402 -2.785 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -0.410 10.138 -6.171 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.714 10.107 -4.808 1.00 0.00 H new ATOM 328 N LEU A 20 0.047 7.447 -2.204 1.00 0.00 N ATOM 329 CA LEU A 20 0.661 6.271 -2.793 1.00 0.00 C ATOM 330 C LEU A 20 0.108 5.016 -2.117 1.00 0.00 C ATOM 331 O LEU A 20 -0.353 5.072 -0.978 1.00 0.00 O ATOM 332 CB LEU A 20 2.188 6.337 -2.662 1.00 0.00 C ATOM 333 CG LEU A 20 2.833 7.625 -3.189 1.00 0.00 C ATOM 334 CD1 LEU A 20 4.349 7.536 -3.074 1.00 0.00 C ATOM 335 CD2 LEU A 20 2.415 7.850 -4.634 1.00 0.00 C ATOM 0 H LEU A 20 0.544 7.829 -1.399 1.00 0.00 H new ATOM 0 HA LEU A 20 0.421 6.234 -3.856 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.452 6.221 -1.611 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.619 5.489 -3.194 1.00 0.00 H new ATOM 0 HG LEU A 20 2.495 8.471 -2.590 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.797 8.455 -3.451 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.627 7.398 -2.029 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.709 6.690 -3.660 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.874 8.766 -5.007 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.741 7.006 -5.243 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.330 7.939 -4.689 1.00 0.00 H new ATOM 347 N CYS A 21 0.172 3.911 -2.845 1.00 0.00 N ATOM 348 CA CYS A 21 -0.228 2.627 -2.296 1.00 0.00 C ATOM 349 C CYS A 21 1.023 1.756 -2.154 1.00 0.00 C ATOM 350 O CYS A 21 1.779 1.590 -3.111 1.00 0.00 O ATOM 351 CB CYS A 21 -1.300 1.953 -3.155 1.00 0.00 C ATOM 352 SG CYS A 21 -2.916 2.809 -3.177 1.00 0.00 S ATOM 0 H CYS A 21 0.495 3.879 -3.812 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.682 2.772 -1.316 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.931 1.877 -4.178 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.449 0.936 -2.793 1.00 0.00 H new ATOM 358 N TYR A 22 1.201 1.222 -0.954 1.00 0.00 N ATOM 359 CA TYR A 22 2.374 0.419 -0.660 1.00 0.00 C ATOM 360 C TYR A 22 1.984 -1.025 -0.340 1.00 0.00 C ATOM 361 O TYR A 22 0.861 -1.291 0.084 1.00 0.00 O ATOM 362 CB TYR A 22 3.157 1.028 0.506 1.00 0.00 C ATOM 363 CG TYR A 22 2.539 0.768 1.861 1.00 0.00 C ATOM 364 CD1 TYR A 22 2.836 -0.388 2.570 1.00 0.00 C ATOM 365 CD2 TYR A 22 1.663 1.679 2.430 1.00 0.00 C ATOM 366 CE1 TYR A 22 2.275 -0.631 3.808 1.00 0.00 C ATOM 367 CE2 TYR A 22 1.094 1.447 3.668 1.00 0.00 C ATOM 368 CZ TYR A 22 1.403 0.291 4.354 1.00 0.00 C ATOM 369 OH TYR A 22 0.842 0.054 5.588 1.00 0.00 O ATOM 0 H TYR A 22 0.552 1.330 -0.175 1.00 0.00 H new ATOM 0 HA TYR A 22 3.010 0.411 -1.545 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.171 0.629 0.498 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.237 2.104 0.354 1.00 0.00 H new ATOM 0 HD1 TYR A 22 3.518 -1.110 2.146 1.00 0.00 H new ATOM 0 HD2 TYR A 22 1.421 2.586 1.897 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.516 -1.536 4.346 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.412 2.167 4.096 1.00 0.00 H new ATOM 0 HH TYR A 22 0.253 0.800 5.828 1.00 0.00 H new ATOM 379 N LYS A 23 2.936 -1.922 -0.553 1.00 0.00 N ATOM 380 CA LYS A 23 2.805 -3.283 -0.063 1.00 0.00 C ATOM 381 C LYS A 23 4.124 -3.719 0.581 1.00 0.00 C ATOM 382 O LYS A 23 5.198 -3.332 0.124 1.00 0.00 O ATOM 383 CB LYS A 23 2.414 -4.235 -1.194 1.00 0.00 C ATOM 384 CG LYS A 23 3.388 -4.256 -2.364 1.00 0.00 C ATOM 385 CD LYS A 23 3.036 -5.352 -3.359 1.00 0.00 C ATOM 386 CE LYS A 23 1.587 -5.245 -3.810 1.00 0.00 C ATOM 387 NZ LYS A 23 1.253 -6.255 -4.851 1.00 0.00 N ATOM 0 H LYS A 23 3.801 -1.732 -1.059 1.00 0.00 H new ATOM 0 HA LYS A 23 2.012 -3.317 0.685 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.329 -5.244 -0.790 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.427 -3.955 -1.563 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.377 -3.289 -2.866 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.401 -4.411 -1.993 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.694 -5.285 -4.225 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.206 -6.328 -2.904 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.929 -5.378 -2.951 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.402 -4.245 -4.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.231 -6.448 -4.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.519 -5.889 -5.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.775 -7.134 -4.662 1.00 0.00 H new ATOM 401 N MET A 24 3.999 -4.514 1.632 1.00 0.00 N ATOM 402 CA MET A 24 5.167 -4.983 2.360 1.00 0.00 C ATOM 403 C MET A 24 5.384 -6.479 2.142 1.00 0.00 C ATOM 404 O MET A 24 4.432 -7.258 2.145 1.00 0.00 O ATOM 405 CB MET A 24 5.015 -4.676 3.849 1.00 0.00 C ATOM 406 CG MET A 24 4.949 -3.193 4.182 1.00 0.00 C ATOM 407 SD MET A 24 5.087 -2.871 5.952 1.00 0.00 S ATOM 408 CE MET A 24 3.525 -3.518 6.538 1.00 0.00 C ATOM 0 H MET A 24 3.107 -4.846 1.998 1.00 0.00 H new ATOM 0 HA MET A 24 6.043 -4.458 1.979 1.00 0.00 H new ATOM 0 HB2 MET A 24 4.110 -5.159 4.216 1.00 0.00 H new ATOM 0 HB3 MET A 24 5.853 -5.120 4.386 1.00 0.00 H new ATOM 0 HG2 MET A 24 5.750 -2.671 3.658 1.00 0.00 H new ATOM 0 HG3 MET A 24 4.008 -2.784 3.815 1.00 0.00 H new ATOM 0 HE1 MET A 24 3.254 -3.025 7.472 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.752 -3.333 5.793 1.00 0.00 H new ATOM 0 HE3 MET A 24 3.616 -4.591 6.707 1.00 0.00 H new ATOM 418 N PHE A 25 6.648 -6.840 1.962 1.00 0.00 N ATOM 419 CA PHE A 25 7.023 -8.243 1.891 1.00 0.00 C ATOM 420 C PHE A 25 7.884 -8.639 3.092 1.00 0.00 C ATOM 421 O PHE A 25 8.354 -7.780 3.834 1.00 0.00 O ATOM 422 CB PHE A 25 7.837 -8.425 0.608 1.00 0.00 C ATOM 423 CG PHE A 25 7.056 -8.119 -0.672 1.00 0.00 C ATOM 424 CD1 PHE A 25 6.926 -6.833 -1.098 1.00 0.00 C ATOM 425 CD2 PHE A 25 6.496 -9.133 -1.385 1.00 0.00 C ATOM 426 CE1 PHE A 25 6.204 -6.550 -2.286 1.00 0.00 C ATOM 427 CE2 PHE A 25 5.772 -8.849 -2.573 1.00 0.00 C ATOM 428 CZ PHE A 25 5.642 -7.563 -2.999 1.00 0.00 C ATOM 0 H PHE A 25 7.424 -6.185 1.863 1.00 0.00 H new ATOM 0 HA PHE A 25 6.131 -8.869 1.896 1.00 0.00 H new ATOM 0 HB2 PHE A 25 8.713 -7.778 0.651 1.00 0.00 H new ATOM 0 HB3 PHE A 25 8.201 -9.451 0.563 1.00 0.00 H new ATOM 0 HD1 PHE A 25 7.372 -6.029 -0.532 1.00 0.00 H new ATOM 0 HD2 PHE A 25 6.602 -10.153 -1.048 1.00 0.00 H new ATOM 0 HE1 PHE A 25 6.101 -5.530 -2.625 1.00 0.00 H new ATOM 0 HE2 PHE A 25 5.325 -9.653 -3.138 1.00 0.00 H new ATOM 0 HZ PHE A 25 5.093 -7.347 -3.903 1.00 0.00 H new ATOM 438 N MET A 26 8.071 -9.945 3.240 1.00 0.00 N ATOM 439 CA MET A 26 9.131 -10.457 4.091 1.00 0.00 C ATOM 440 C MET A 26 10.153 -11.248 3.275 1.00 0.00 C ATOM 441 O MET A 26 9.790 -11.945 2.328 1.00 0.00 O ATOM 442 CB MET A 26 8.540 -11.327 5.198 1.00 0.00 C ATOM 443 CG MET A 26 7.605 -10.591 6.147 1.00 0.00 C ATOM 444 SD MET A 26 6.909 -11.671 7.413 1.00 0.00 S ATOM 445 CE MET A 26 5.913 -10.507 8.341 1.00 0.00 C ATOM 0 H MET A 26 7.506 -10.662 2.785 1.00 0.00 H new ATOM 0 HA MET A 26 9.647 -9.611 4.545 1.00 0.00 H new ATOM 0 HB2 MET A 26 7.997 -12.154 4.742 1.00 0.00 H new ATOM 0 HB3 MET A 26 9.356 -11.762 5.776 1.00 0.00 H new ATOM 0 HG2 MET A 26 8.148 -9.777 6.628 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.795 -10.139 5.575 1.00 0.00 H new ATOM 0 HE1 MET A 26 5.417 -11.026 9.161 1.00 0.00 H new ATOM 0 HE2 MET A 26 6.552 -9.720 8.742 1.00 0.00 H new ATOM 0 HE3 MET A 26 5.163 -10.066 7.685 1.00 0.00 H new ATOM 455 N MET A 27 11.411 -11.116 3.670 1.00 0.00 N ATOM 456 CA MET A 27 12.502 -11.691 2.901 1.00 0.00 C ATOM 457 C MET A 27 12.222 -13.157 2.562 1.00 0.00 C ATOM 458 O MET A 27 12.685 -13.659 1.540 1.00 0.00 O ATOM 459 CB MET A 27 13.814 -11.563 3.675 1.00 0.00 C ATOM 460 CG MET A 27 14.400 -10.159 3.691 1.00 0.00 C ATOM 461 SD MET A 27 14.765 -9.538 2.037 1.00 0.00 S ATOM 462 CE MET A 27 16.103 -10.626 1.556 1.00 0.00 C ATOM 0 H MET A 27 11.699 -10.619 4.513 1.00 0.00 H new ATOM 0 HA MET A 27 12.589 -11.140 1.964 1.00 0.00 H new ATOM 0 HB2 MET A 27 13.648 -11.886 4.703 1.00 0.00 H new ATOM 0 HB3 MET A 27 14.546 -12.244 3.241 1.00 0.00 H new ATOM 0 HG2 MET A 27 13.700 -9.483 4.182 1.00 0.00 H new ATOM 0 HG3 MET A 27 15.314 -10.158 4.285 1.00 0.00 H new ATOM 0 HE1 MET A 27 16.613 -10.213 0.686 1.00 0.00 H new ATOM 0 HE2 MET A 27 16.810 -10.720 2.380 1.00 0.00 H new ATOM 0 HE3 MET A 27 15.702 -11.609 1.308 1.00 0.00 H new ATOM 472 N SER A 28 11.465 -13.799 3.439 1.00 0.00 N ATOM 473 CA SER A 28 10.961 -15.131 3.155 1.00 0.00 C ATOM 474 C SER A 28 10.085 -15.106 1.902 1.00 0.00 C ATOM 475 O SER A 28 10.522 -15.518 0.829 1.00 0.00 O ATOM 476 CB SER A 28 10.186 -15.665 4.345 1.00 0.00 C ATOM 477 OG SER A 28 9.674 -16.948 4.107 1.00 0.00 O ATOM 0 H SER A 28 11.189 -13.422 4.346 1.00 0.00 H new ATOM 0 HA SER A 28 11.804 -15.797 2.971 1.00 0.00 H new ATOM 0 HB2 SER A 28 10.837 -15.691 5.219 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.366 -14.985 4.578 1.00 0.00 H new ATOM 0 HG SER A 28 9.184 -17.256 4.897 1.00 0.00 H new ATOM 483 N ASP A 29 8.867 -14.616 2.078 1.00 0.00 N ATOM 484 CA ASP A 29 7.892 -14.628 1.002 1.00 0.00 C ATOM 485 C ASP A 29 8.012 -13.334 0.196 1.00 0.00 C ATOM 486 O ASP A 29 7.284 -12.375 0.442 1.00 0.00 O ATOM 487 CB ASP A 29 6.473 -14.793 1.553 1.00 0.00 C ATOM 488 CG ASP A 29 5.400 -14.964 0.487 1.00 0.00 C ATOM 489 OD1 ASP A 29 5.741 -14.987 -0.673 1.00 0.00 O ATOM 490 OD2 ASP A 29 4.275 -15.225 0.841 1.00 0.00 O ATOM 0 H ASP A 29 8.533 -14.208 2.951 1.00 0.00 H new ATOM 0 HA ASP A 29 8.093 -15.477 0.349 1.00 0.00 H new ATOM 0 HB2 ASP A 29 6.452 -15.659 2.215 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.229 -13.922 2.161 1.00 0.00 H new ATOM 496 N LEU A 30 8.937 -13.348 -0.753 1.00 0.00 N ATOM 497 CA LEU A 30 9.101 -12.224 -1.657 1.00 0.00 C ATOM 498 C LEU A 30 7.994 -12.258 -2.713 1.00 0.00 C ATOM 499 O LEU A 30 7.685 -11.238 -3.325 1.00 0.00 O ATOM 500 CB LEU A 30 10.487 -12.256 -2.313 1.00 0.00 C ATOM 501 CG LEU A 30 11.585 -11.494 -1.558 1.00 0.00 C ATOM 502 CD1 LEU A 30 11.059 -11.022 -0.210 1.00 0.00 C ATOM 503 CD2 LEU A 30 12.799 -12.393 -1.380 1.00 0.00 C ATOM 0 H LEU A 30 9.581 -14.122 -0.915 1.00 0.00 H new ATOM 0 HA LEU A 30 9.024 -11.294 -1.094 1.00 0.00 H new ATOM 0 HB2 LEU A 30 10.797 -13.296 -2.420 1.00 0.00 H new ATOM 0 HB3 LEU A 30 10.405 -11.842 -3.318 1.00 0.00 H new ATOM 0 HG LEU A 30 11.881 -10.617 -2.134 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.845 -10.482 0.319 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.206 -10.362 -0.363 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.749 -11.884 0.382 1.00 0.00 H new ATOM 0 HD21 LEU A 30 13.578 -11.851 -0.844 1.00 0.00 H new ATOM 0 HD22 LEU A 30 12.516 -13.278 -0.811 1.00 0.00 H new ATOM 0 HD23 LEU A 30 13.175 -12.695 -2.358 1.00 0.00 H new ATOM 515 N THR A 31 7.428 -13.443 -2.892 1.00 0.00 N ATOM 516 CA THR A 31 6.489 -13.666 -3.978 1.00 0.00 C ATOM 517 C THR A 31 5.167 -12.946 -3.695 1.00 0.00 C ATOM 518 O THR A 31 4.602 -12.308 -4.582 1.00 0.00 O ATOM 519 CB THR A 31 6.221 -15.167 -4.194 1.00 0.00 C ATOM 520 OG1 THR A 31 7.449 -15.834 -4.514 1.00 0.00 O ATOM 521 CG2 THR A 31 5.227 -15.374 -5.328 1.00 0.00 C ATOM 0 H THR A 31 7.602 -14.258 -2.304 1.00 0.00 H new ATOM 0 HA THR A 31 6.937 -13.263 -4.886 1.00 0.00 H new ATOM 0 HB THR A 31 5.803 -15.581 -3.277 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.277 -16.789 -4.649 1.00 0.00 H new ATOM 0 HG21 THR A 31 5.050 -16.441 -5.466 1.00 0.00 H new ATOM 0 HG22 THR A 31 4.287 -14.879 -5.083 1.00 0.00 H new ATOM 0 HG23 THR A 31 5.631 -14.951 -6.248 1.00 0.00 H new ATOM 529 N ILE A 32 4.713 -13.076 -2.457 1.00 0.00 N ATOM 530 CA ILE A 32 3.414 -12.550 -2.079 1.00 0.00 C ATOM 531 C ILE A 32 3.578 -11.622 -0.871 1.00 0.00 C ATOM 532 O ILE A 32 4.129 -12.023 0.152 1.00 0.00 O ATOM 533 CB ILE A 32 2.415 -13.672 -1.744 1.00 0.00 C ATOM 534 CG1 ILE A 32 2.118 -14.512 -2.989 1.00 0.00 C ATOM 535 CG2 ILE A 32 1.131 -13.089 -1.172 1.00 0.00 C ATOM 536 CD1 ILE A 32 1.425 -13.744 -4.092 1.00 0.00 C ATOM 0 H ILE A 32 5.222 -13.538 -1.704 1.00 0.00 H new ATOM 0 HA ILE A 32 3.012 -11.997 -2.928 1.00 0.00 H new ATOM 0 HB ILE A 32 2.862 -14.320 -0.990 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.054 -14.918 -3.374 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.496 -15.360 -2.704 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.436 -13.896 -0.941 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.357 -12.533 -0.262 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.678 -12.419 -1.903 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.248 -14.405 -4.940 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.473 -13.361 -3.726 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.054 -12.911 -4.406 1.00 0.00 H new ATOM 548 N PRO A 33 3.077 -10.369 -1.038 1.00 0.00 N ATOM 549 CA PRO A 33 3.151 -9.386 0.031 1.00 0.00 C ATOM 550 C PRO A 33 2.202 -9.743 1.175 1.00 0.00 C ATOM 551 O PRO A 33 1.261 -10.515 0.989 1.00 0.00 O ATOM 552 CB PRO A 33 2.768 -8.068 -0.650 1.00 0.00 C ATOM 553 CG PRO A 33 1.893 -8.477 -1.785 1.00 0.00 C ATOM 554 CD PRO A 33 2.448 -9.792 -2.264 1.00 0.00 C ATOM 0 HA PRO A 33 4.137 -9.333 0.492 1.00 0.00 H new ATOM 0 HB2 PRO A 33 2.243 -7.404 0.037 1.00 0.00 H new ATOM 0 HB3 PRO A 33 3.649 -7.532 -1.001 1.00 0.00 H new ATOM 0 HG2 PRO A 33 0.857 -8.582 -1.464 1.00 0.00 H new ATOM 0 HG3 PRO A 33 1.907 -7.732 -2.580 1.00 0.00 H new ATOM 0 HD2 PRO A 33 1.664 -10.440 -2.657 1.00 0.00 H new ATOM 0 HD3 PRO A 33 3.177 -9.654 -3.063 1.00 0.00 H new ATOM 562 N VAL A 34 2.478 -9.166 2.334 1.00 0.00 N ATOM 563 CA VAL A 34 1.865 -9.627 3.568 1.00 0.00 C ATOM 564 C VAL A 34 0.869 -8.576 4.061 1.00 0.00 C ATOM 565 O VAL A 34 -0.138 -8.914 4.681 1.00 0.00 O ATOM 566 CB VAL A 34 2.914 -9.905 4.661 1.00 0.00 C ATOM 567 CG1 VAL A 34 3.956 -10.895 4.160 1.00 0.00 C ATOM 568 CG2 VAL A 34 3.579 -8.611 5.103 1.00 0.00 C ATOM 0 H VAL A 34 3.120 -8.381 2.445 1.00 0.00 H new ATOM 0 HA VAL A 34 1.351 -10.565 3.360 1.00 0.00 H new ATOM 0 HB VAL A 34 2.407 -10.343 5.521 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.689 -11.080 4.945 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.468 -11.832 3.891 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.458 -10.483 3.284 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.317 -8.827 5.876 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.072 -8.145 4.250 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.825 -7.932 5.501 1.00 0.00 H new ATOM 578 N LYS A 35 1.187 -7.323 3.770 1.00 0.00 N ATOM 579 CA LYS A 35 0.335 -6.221 4.180 1.00 0.00 C ATOM 580 C LYS A 35 0.411 -5.105 3.137 1.00 0.00 C ATOM 581 O LYS A 35 1.452 -4.911 2.507 1.00 0.00 O ATOM 582 CB LYS A 35 0.745 -5.700 5.558 1.00 0.00 C ATOM 583 CG LYS A 35 0.257 -6.552 6.723 1.00 0.00 C ATOM 584 CD LYS A 35 0.356 -5.797 8.040 1.00 0.00 C ATOM 585 CE LYS A 35 -0.761 -4.773 8.178 1.00 0.00 C ATOM 586 NZ LYS A 35 -0.831 -4.207 9.552 1.00 0.00 N ATOM 0 H LYS A 35 2.023 -7.047 3.255 1.00 0.00 H new ATOM 0 HA LYS A 35 -0.693 -6.575 4.252 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.832 -5.637 5.600 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.362 -4.687 5.679 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.777 -6.851 6.550 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.848 -7.466 6.780 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.310 -6.502 8.870 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.322 -5.295 8.102 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.604 -3.967 7.461 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.714 -5.240 7.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.605 -3.514 9.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.006 -4.972 10.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.069 -3.738 9.781 1.00 0.00 H new ATOM 600 N ARG A 36 -0.700 -4.401 2.984 1.00 0.00 N ATOM 601 CA ARG A 36 -0.733 -3.227 2.131 1.00 0.00 C ATOM 602 C ARG A 36 -1.456 -2.078 2.837 1.00 0.00 C ATOM 603 O ARG A 36 -2.055 -2.273 3.892 1.00 0.00 O ATOM 604 CB ARG A 36 -1.436 -3.526 0.807 1.00 0.00 C ATOM 605 CG ARG A 36 -0.792 -4.722 0.101 1.00 0.00 C ATOM 606 CD ARG A 36 -1.435 -6.035 0.550 1.00 0.00 C ATOM 607 NE ARG A 36 -2.816 -6.126 0.026 1.00 0.00 N ATOM 608 CZ ARG A 36 -3.603 -7.216 0.151 1.00 0.00 C ATOM 609 NH1 ARG A 36 -4.822 -7.187 -0.356 1.00 0.00 N ATOM 610 NH2 ARG A 36 -3.150 -8.319 0.783 1.00 0.00 N ATOM 0 H ARG A 36 -1.586 -4.622 3.438 1.00 0.00 H new ATOM 0 HA ARG A 36 0.298 -2.940 1.924 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.491 -3.732 0.990 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -1.390 -2.650 0.161 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.898 -4.612 -0.978 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.276 -4.744 0.316 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.845 -6.879 0.193 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.446 -6.091 1.639 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.197 -5.314 -0.460 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.156 -6.350 -0.833 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.429 -8.002 -0.270 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.207 -8.333 1.171 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -3.751 -9.138 0.873 1.00 0.00 H new ATOM 624 N GLY A 37 -1.375 -0.905 2.226 1.00 0.00 N ATOM 625 CA GLY A 37 -2.064 0.261 2.751 1.00 0.00 C ATOM 626 C GLY A 37 -1.697 1.517 1.956 1.00 0.00 C ATOM 627 O GLY A 37 -1.108 1.426 0.880 1.00 0.00 O ATOM 0 H GLY A 37 -0.843 -0.737 1.372 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.141 0.101 2.709 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.803 0.401 3.800 1.00 0.00 H new ATOM 631 N CYS A 38 -2.063 2.661 2.516 1.00 0.00 N ATOM 632 CA CYS A 38 -1.744 3.936 1.895 1.00 0.00 C ATOM 633 C CYS A 38 -0.520 4.520 2.601 1.00 0.00 C ATOM 634 O CYS A 38 -0.276 4.231 3.771 1.00 0.00 O ATOM 635 CB CYS A 38 -2.935 4.894 1.926 1.00 0.00 C ATOM 636 SG CYS A 38 -4.455 4.260 1.130 1.00 0.00 S ATOM 0 H CYS A 38 -2.578 2.732 3.394 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.514 3.783 0.840 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.160 5.137 2.964 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.647 5.824 1.437 1.00 0.00 H new ATOM 642 N ILE A 39 0.220 5.331 1.857 1.00 0.00 N ATOM 643 CA ILE A 39 1.299 6.106 2.446 1.00 0.00 C ATOM 644 C ILE A 39 1.595 7.316 1.555 1.00 0.00 C ATOM 645 O ILE A 39 1.221 7.335 0.384 1.00 0.00 O ATOM 646 CB ILE A 39 2.576 5.267 2.627 1.00 0.00 C ATOM 647 CG1 ILE A 39 3.570 5.996 3.535 1.00 0.00 C ATOM 648 CG2 ILE A 39 3.208 4.962 1.277 1.00 0.00 C ATOM 649 CD1 ILE A 39 4.537 5.076 4.244 1.00 0.00 C ATOM 0 H ILE A 39 0.094 5.468 0.854 1.00 0.00 H new ATOM 0 HA ILE A 39 0.980 6.434 3.435 1.00 0.00 H new ATOM 0 HB ILE A 39 2.306 4.323 3.101 1.00 0.00 H new ATOM 0 HG12 ILE A 39 4.135 6.712 2.938 1.00 0.00 H new ATOM 0 HG13 ILE A 39 3.016 6.568 4.279 1.00 0.00 H new ATOM 0 HG21 ILE A 39 4.110 4.368 1.423 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.502 4.404 0.662 1.00 0.00 H new ATOM 0 HG23 ILE A 39 3.466 5.895 0.777 1.00 0.00 H new ATOM 0 HD11 ILE A 39 5.209 5.665 4.868 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.982 4.376 4.869 1.00 0.00 H new ATOM 0 HD13 ILE A 39 5.119 4.522 3.507 1.00 0.00 H new ATOM 661 N ASP A 40 2.264 8.295 2.146 1.00 0.00 N ATOM 662 CA ASP A 40 2.608 9.508 1.424 1.00 0.00 C ATOM 663 C ASP A 40 3.979 9.332 0.766 1.00 0.00 C ATOM 664 O ASP A 40 4.136 9.576 -0.428 1.00 0.00 O ATOM 665 CB ASP A 40 2.606 10.719 2.358 1.00 0.00 C ATOM 666 CG ASP A 40 3.434 10.539 3.624 1.00 0.00 C ATOM 667 OD1 ASP A 40 3.851 9.436 3.885 1.00 0.00 O ATOM 668 OD2 ASP A 40 3.774 11.525 4.232 1.00 0.00 O ATOM 0 H ASP A 40 2.577 8.273 3.117 1.00 0.00 H new ATOM 0 HA ASP A 40 1.859 9.688 0.652 1.00 0.00 H new ATOM 0 HB2 ASP A 40 2.983 11.584 1.812 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.577 10.943 2.640 1.00 0.00 H new ATOM 674 N VAL A 41 4.940 8.913 1.579 1.00 0.00 N ATOM 675 CA VAL A 41 6.305 8.757 1.107 1.00 0.00 C ATOM 676 C VAL A 41 6.694 7.279 1.161 1.00 0.00 C ATOM 677 O VAL A 41 6.544 6.631 2.197 1.00 0.00 O ATOM 678 CB VAL A 41 7.298 9.587 1.940 1.00 0.00 C ATOM 679 CG1 VAL A 41 8.716 9.398 1.422 1.00 0.00 C ATOM 680 CG2 VAL A 41 6.916 11.059 1.914 1.00 0.00 C ATOM 0 H VAL A 41 4.799 8.677 2.561 1.00 0.00 H new ATOM 0 HA VAL A 41 6.351 9.121 0.081 1.00 0.00 H new ATOM 0 HB VAL A 41 7.257 9.238 2.972 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.405 9.992 2.022 1.00 0.00 H new ATOM 0 HG12 VAL A 41 8.991 8.345 1.489 1.00 0.00 H new ATOM 0 HG13 VAL A 41 8.770 9.721 0.382 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.629 11.630 2.508 1.00 0.00 H new ATOM 0 HG22 VAL A 41 6.929 11.420 0.886 1.00 0.00 H new ATOM 0 HG23 VAL A 41 5.916 11.183 2.330 1.00 0.00 H new ATOM 690 N CYS A 42 7.187 6.788 0.033 1.00 0.00 N ATOM 691 CA CYS A 42 7.524 5.379 -0.084 1.00 0.00 C ATOM 692 C CYS A 42 8.763 5.108 0.770 1.00 0.00 C ATOM 693 O CYS A 42 9.812 5.712 0.556 1.00 0.00 O ATOM 694 CB CYS A 42 7.736 4.968 -1.544 1.00 0.00 C ATOM 695 SG CYS A 42 8.037 3.182 -1.802 1.00 0.00 S ATOM 0 H CYS A 42 7.361 7.340 -0.807 1.00 0.00 H new ATOM 0 HA CYS A 42 6.694 4.773 0.280 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.859 5.261 -2.120 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.582 5.526 -1.945 1.00 0.00 H new ATOM 701 N PRO A 43 8.596 4.175 1.745 1.00 0.00 N ATOM 702 CA PRO A 43 9.676 3.848 2.661 1.00 0.00 C ATOM 703 C PRO A 43 10.741 2.993 1.972 1.00 0.00 C ATOM 704 O PRO A 43 10.418 2.135 1.152 1.00 0.00 O ATOM 705 CB PRO A 43 8.980 3.099 3.803 1.00 0.00 C ATOM 706 CG PRO A 43 7.772 2.498 3.170 1.00 0.00 C ATOM 707 CD PRO A 43 7.346 3.479 2.110 1.00 0.00 C ATOM 0 HA PRO A 43 10.211 4.727 3.020 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.628 2.333 4.229 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.709 3.775 4.614 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.999 1.524 2.736 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.980 2.343 3.903 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.906 2.973 1.251 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.597 4.175 2.488 1.00 0.00 H new ATOM 715 N LYS A 44 11.989 3.259 2.327 1.00 0.00 N ATOM 716 CA LYS A 44 13.104 2.520 1.757 1.00 0.00 C ATOM 717 C LYS A 44 13.080 1.084 2.283 1.00 0.00 C ATOM 718 O LYS A 44 12.470 0.807 3.315 1.00 0.00 O ATOM 719 CB LYS A 44 14.434 3.197 2.090 1.00 0.00 C ATOM 720 CG LYS A 44 14.621 4.565 1.447 1.00 0.00 C ATOM 721 CD LYS A 44 15.958 5.180 1.835 1.00 0.00 C ATOM 722 CE LYS A 44 16.174 6.518 1.144 1.00 0.00 C ATOM 723 NZ LYS A 44 17.478 7.132 1.513 1.00 0.00 N ATOM 0 H LYS A 44 12.254 3.976 3.002 1.00 0.00 H new ATOM 0 HA LYS A 44 13.005 2.506 0.672 1.00 0.00 H new ATOM 0 HB2 LYS A 44 14.513 3.304 3.172 1.00 0.00 H new ATOM 0 HB3 LYS A 44 15.249 2.546 1.774 1.00 0.00 H new ATOM 0 HG2 LYS A 44 14.563 4.471 0.363 1.00 0.00 H new ATOM 0 HG3 LYS A 44 13.811 5.227 1.753 1.00 0.00 H new ATOM 0 HD2 LYS A 44 15.998 5.316 2.916 1.00 0.00 H new ATOM 0 HD3 LYS A 44 16.765 4.497 1.570 1.00 0.00 H new ATOM 0 HE2 LYS A 44 16.132 6.379 0.064 1.00 0.00 H new ATOM 0 HE3 LYS A 44 15.365 7.198 1.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 17.585 8.042 1.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 17.509 7.289 2.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 18.252 6.495 1.236 1.00 0.00 H new ATOM 737 N ASN A 45 13.751 0.208 1.550 1.00 0.00 N ATOM 738 CA ASN A 45 13.695 -1.214 1.846 1.00 0.00 C ATOM 739 C ASN A 45 14.538 -1.505 3.089 1.00 0.00 C ATOM 740 O ASN A 45 15.569 -0.872 3.307 1.00 0.00 O ATOM 741 CB ASN A 45 14.158 -2.053 0.670 1.00 0.00 C ATOM 742 CG ASN A 45 13.223 -2.014 -0.507 1.00 0.00 C ATOM 743 OD1 ASN A 45 12.020 -1.770 -0.362 1.00 0.00 O ATOM 744 ND2 ASN A 45 13.754 -2.335 -1.660 1.00 0.00 N ATOM 0 H ASN A 45 14.336 0.455 0.752 1.00 0.00 H new ATOM 0 HA ASN A 45 12.657 -1.487 2.039 1.00 0.00 H new ATOM 0 HB2 ASN A 45 15.142 -1.706 0.353 1.00 0.00 H new ATOM 0 HB3 ASN A 45 14.274 -3.087 0.996 1.00 0.00 H new ATOM 0 HD21 ASN A 45 13.168 -2.393 -2.493 1.00 0.00 H new ATOM 0 HD22 ASN A 45 14.754 -2.527 -1.725 1.00 0.00 H new ATOM 751 N SER A 46 14.067 -2.465 3.873 1.00 0.00 N ATOM 752 CA SER A 46 14.802 -2.901 5.047 1.00 0.00 C ATOM 753 C SER A 46 15.364 -4.305 4.823 1.00 0.00 C ATOM 754 O SER A 46 15.123 -4.915 3.781 1.00 0.00 O ATOM 755 CB SER A 46 13.908 -2.866 6.271 1.00 0.00 C ATOM 756 OG SER A 46 12.876 -3.811 6.195 1.00 0.00 O ATOM 0 H SER A 46 13.185 -2.953 3.717 1.00 0.00 H new ATOM 0 HA SER A 46 15.636 -2.220 5.216 1.00 0.00 H new ATOM 0 HB2 SER A 46 14.506 -3.054 7.162 1.00 0.00 H new ATOM 0 HB3 SER A 46 13.480 -1.869 6.379 1.00 0.00 H new ATOM 0 HG SER A 46 12.652 -3.975 5.255 1.00 0.00 H new ATOM 762 N LEU A 47 16.102 -4.778 5.817 1.00 0.00 N ATOM 763 CA LEU A 47 16.741 -6.080 5.719 1.00 0.00 C ATOM 764 C LEU A 47 15.690 -7.175 5.912 1.00 0.00 C ATOM 765 O LEU A 47 15.830 -8.276 5.381 1.00 0.00 O ATOM 766 CB LEU A 47 17.865 -6.210 6.754 1.00 0.00 C ATOM 767 CG LEU A 47 19.040 -5.243 6.565 1.00 0.00 C ATOM 768 CD1 LEU A 47 20.015 -5.371 7.729 1.00 0.00 C ATOM 769 CD2 LEU A 47 19.736 -5.538 5.245 1.00 0.00 C ATOM 0 H LEU A 47 16.272 -4.284 6.693 1.00 0.00 H new ATOM 0 HA LEU A 47 17.189 -6.188 4.731 1.00 0.00 H new ATOM 0 HB2 LEU A 47 17.443 -6.054 7.747 1.00 0.00 H new ATOM 0 HB3 LEU A 47 18.247 -7.231 6.726 1.00 0.00 H new ATOM 0 HG LEU A 47 18.667 -4.219 6.543 1.00 0.00 H new ATOM 0 HD11 LEU A 47 20.846 -4.680 7.585 1.00 0.00 H new ATOM 0 HD12 LEU A 47 19.502 -5.133 8.661 1.00 0.00 H new ATOM 0 HD13 LEU A 47 20.395 -6.391 7.774 1.00 0.00 H new ATOM 0 HD21 LEU A 47 20.571 -4.850 5.112 1.00 0.00 H new ATOM 0 HD22 LEU A 47 20.108 -6.563 5.251 1.00 0.00 H new ATOM 0 HD23 LEU A 47 19.029 -5.413 4.425 1.00 0.00 H new ATOM 781 N LEU A 48 14.661 -6.836 6.675 1.00 0.00 N ATOM 782 CA LEU A 48 13.681 -7.824 7.093 1.00 0.00 C ATOM 783 C LEU A 48 12.513 -7.829 6.107 1.00 0.00 C ATOM 784 O LEU A 48 12.097 -8.887 5.637 1.00 0.00 O ATOM 785 CB LEU A 48 13.196 -7.533 8.519 1.00 0.00 C ATOM 786 CG LEU A 48 14.283 -7.581 9.600 1.00 0.00 C ATOM 787 CD1 LEU A 48 13.695 -7.186 10.949 1.00 0.00 C ATOM 788 CD2 LEU A 48 14.879 -8.980 9.660 1.00 0.00 C ATOM 0 H LEU A 48 14.485 -5.891 7.015 1.00 0.00 H new ATOM 0 HA LEU A 48 14.143 -8.811 7.097 1.00 0.00 H new ATOM 0 HB2 LEU A 48 12.734 -6.546 8.534 1.00 0.00 H new ATOM 0 HB3 LEU A 48 12.419 -8.253 8.775 1.00 0.00 H new ATOM 0 HG LEU A 48 15.074 -6.873 9.352 1.00 0.00 H new ATOM 0 HD11 LEU A 48 14.474 -7.223 11.710 1.00 0.00 H new ATOM 0 HD12 LEU A 48 13.294 -6.174 10.889 1.00 0.00 H new ATOM 0 HD13 LEU A 48 12.896 -7.878 11.214 1.00 0.00 H new ATOM 0 HD21 LEU A 48 15.651 -9.014 10.428 1.00 0.00 H new ATOM 0 HD22 LEU A 48 14.096 -9.699 9.901 1.00 0.00 H new ATOM 0 HD23 LEU A 48 15.317 -9.231 8.694 1.00 0.00 H new ATOM 800 N VAL A 49 12.018 -6.634 5.820 1.00 0.00 N ATOM 801 CA VAL A 49 10.838 -6.494 4.983 1.00 0.00 C ATOM 802 C VAL A 49 11.154 -5.556 3.817 1.00 0.00 C ATOM 803 O VAL A 49 11.943 -4.624 3.961 1.00 0.00 O ATOM 804 CB VAL A 49 9.633 -5.951 5.776 1.00 0.00 C ATOM 805 CG1 VAL A 49 9.183 -6.962 6.820 1.00 0.00 C ATOM 806 CG2 VAL A 49 9.982 -4.625 6.434 1.00 0.00 C ATOM 0 H VAL A 49 12.412 -5.754 6.152 1.00 0.00 H new ATOM 0 HA VAL A 49 10.569 -7.482 4.610 1.00 0.00 H new ATOM 0 HB VAL A 49 8.810 -5.784 5.081 1.00 0.00 H new ATOM 0 HG11 VAL A 49 8.331 -6.562 7.370 1.00 0.00 H new ATOM 0 HG12 VAL A 49 8.893 -7.890 6.327 1.00 0.00 H new ATOM 0 HG13 VAL A 49 10.002 -7.160 7.512 1.00 0.00 H new ATOM 0 HG21 VAL A 49 9.120 -4.256 6.990 1.00 0.00 H new ATOM 0 HG22 VAL A 49 10.820 -4.767 7.117 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.257 -3.900 5.668 1.00 0.00 H new ATOM 816 N LYS A 50 10.522 -5.835 2.687 1.00 0.00 N ATOM 817 CA LYS A 50 10.703 -5.010 1.504 1.00 0.00 C ATOM 818 C LYS A 50 9.450 -4.164 1.281 1.00 0.00 C ATOM 819 O LYS A 50 8.334 -4.619 1.537 1.00 0.00 O ATOM 820 CB LYS A 50 10.996 -5.875 0.277 1.00 0.00 C ATOM 821 CG LYS A 50 11.165 -5.092 -1.018 1.00 0.00 C ATOM 822 CD LYS A 50 11.416 -6.021 -2.198 1.00 0.00 C ATOM 823 CE LYS A 50 11.559 -5.241 -3.496 1.00 0.00 C ATOM 824 NZ LYS A 50 11.777 -6.138 -4.663 1.00 0.00 N ATOM 0 H LYS A 50 9.884 -6.621 2.565 1.00 0.00 H new ATOM 0 HA LYS A 50 11.558 -4.352 1.657 1.00 0.00 H new ATOM 0 HB2 LYS A 50 11.904 -6.450 0.461 1.00 0.00 H new ATOM 0 HB3 LYS A 50 10.185 -6.592 0.151 1.00 0.00 H new ATOM 0 HG2 LYS A 50 10.271 -4.497 -1.205 1.00 0.00 H new ATOM 0 HG3 LYS A 50 11.997 -4.395 -0.918 1.00 0.00 H new ATOM 0 HD2 LYS A 50 12.320 -6.603 -2.019 1.00 0.00 H new ATOM 0 HD3 LYS A 50 10.593 -6.730 -2.286 1.00 0.00 H new ATOM 0 HE2 LYS A 50 10.663 -4.643 -3.661 1.00 0.00 H new ATOM 0 HE3 LYS A 50 12.395 -4.546 -3.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 11.869 -5.567 -5.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 12.646 -6.691 -4.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 10.968 -6.784 -4.760 1.00 0.00 H new ATOM 838 N TYR A 51 9.672 -2.947 0.806 1.00 0.00 N ATOM 839 CA TYR A 51 8.577 -2.016 0.589 1.00 0.00 C ATOM 840 C TYR A 51 8.444 -1.660 -0.892 1.00 0.00 C ATOM 841 O TYR A 51 9.417 -1.260 -1.528 1.00 0.00 O ATOM 842 CB TYR A 51 8.937 -0.752 1.374 1.00 0.00 C ATOM 843 CG TYR A 51 8.936 -0.942 2.892 1.00 0.00 C ATOM 844 CD1 TYR A 51 10.116 -1.210 3.555 1.00 0.00 C ATOM 845 CD2 TYR A 51 7.757 -0.844 3.597 1.00 0.00 C ATOM 846 CE1 TYR A 51 10.116 -1.389 4.986 1.00 0.00 C ATOM 847 CE2 TYR A 51 7.755 -1.022 5.028 1.00 0.00 C ATOM 848 CZ TYR A 51 8.934 -1.285 5.649 1.00 0.00 C ATOM 849 OH TYR A 51 8.933 -1.454 7.000 1.00 0.00 O ATOM 0 H TYR A 51 10.594 -2.584 0.565 1.00 0.00 H new ATOM 0 HA TYR A 51 7.632 -2.454 0.910 1.00 0.00 H new ATOM 0 HB2 TYR A 51 9.924 -0.411 1.061 1.00 0.00 H new ATOM 0 HB3 TYR A 51 8.231 0.037 1.116 1.00 0.00 H new ATOM 0 HD1 TYR A 51 11.040 -1.286 3.002 1.00 0.00 H new ATOM 0 HD2 TYR A 51 6.834 -0.634 3.078 1.00 0.00 H new ATOM 0 HE1 TYR A 51 11.032 -1.600 5.517 1.00 0.00 H new ATOM 0 HE2 TYR A 51 6.837 -0.948 5.593 1.00 0.00 H new ATOM 0 HH TYR A 51 8.020 -1.351 7.342 1.00 0.00 H new ATOM 859 N VAL A 52 7.230 -1.821 -1.399 1.00 0.00 N ATOM 860 CA VAL A 52 6.928 -1.410 -2.762 1.00 0.00 C ATOM 861 C VAL A 52 5.727 -0.462 -2.748 1.00 0.00 C ATOM 862 O VAL A 52 4.706 -0.757 -2.129 1.00 0.00 O ATOM 863 CB VAL A 52 6.629 -2.615 -3.673 1.00 0.00 C ATOM 864 CG1 VAL A 52 6.360 -2.152 -5.097 1.00 0.00 C ATOM 865 CG2 VAL A 52 7.785 -3.603 -3.646 1.00 0.00 C ATOM 0 H VAL A 52 6.445 -2.230 -0.892 1.00 0.00 H new ATOM 0 HA VAL A 52 7.805 -0.904 -3.165 1.00 0.00 H new ATOM 0 HB VAL A 52 5.737 -3.117 -3.298 1.00 0.00 H new ATOM 0 HG11 VAL A 52 6.151 -3.016 -5.727 1.00 0.00 H new ATOM 0 HG12 VAL A 52 5.502 -1.480 -5.105 1.00 0.00 H new ATOM 0 HG13 VAL A 52 7.235 -1.627 -5.480 1.00 0.00 H new ATOM 0 HG21 VAL A 52 7.557 -4.448 -4.295 1.00 0.00 H new ATOM 0 HG22 VAL A 52 8.692 -3.111 -3.996 1.00 0.00 H new ATOM 0 HG23 VAL A 52 7.936 -3.959 -2.627 1.00 0.00 H new ATOM 875 N CYS A 53 5.890 0.656 -3.439 1.00 0.00 N ATOM 876 CA CYS A 53 4.821 1.634 -3.543 1.00 0.00 C ATOM 877 C CYS A 53 4.456 1.794 -5.021 1.00 0.00 C ATOM 878 O CYS A 53 5.239 1.437 -5.898 1.00 0.00 O ATOM 879 CB CYS A 53 5.210 2.970 -2.904 1.00 0.00 C ATOM 880 SG CYS A 53 6.109 2.825 -1.315 1.00 0.00 S ATOM 0 H CYS A 53 6.747 0.907 -3.933 1.00 0.00 H new ATOM 0 HA CYS A 53 3.950 1.282 -2.991 1.00 0.00 H new ATOM 0 HB2 CYS A 53 5.830 3.527 -3.607 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.306 3.557 -2.742 1.00 0.00 H new ATOM 886 N CYS A 54 3.268 2.332 -5.250 1.00 0.00 N ATOM 887 CA CYS A 54 2.833 2.642 -6.600 1.00 0.00 C ATOM 888 C CYS A 54 1.688 3.651 -6.518 1.00 0.00 C ATOM 889 O CYS A 54 0.900 3.628 -5.574 1.00 0.00 O ATOM 890 CB CYS A 54 2.428 1.381 -7.366 1.00 0.00 C ATOM 891 SG CYS A 54 1.354 0.228 -6.435 1.00 0.00 S ATOM 0 H CYS A 54 2.592 2.562 -4.522 1.00 0.00 H new ATOM 0 HA CYS A 54 3.660 3.079 -7.159 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.913 1.678 -8.279 1.00 0.00 H new ATOM 0 HB3 CYS A 54 3.331 0.850 -7.668 1.00 0.00 H new ATOM 897 N ASN A 55 1.631 4.518 -7.520 1.00 0.00 N ATOM 898 CA ASN A 55 0.885 5.759 -7.397 1.00 0.00 C ATOM 899 C ASN A 55 -0.410 5.651 -8.205 1.00 0.00 C ATOM 900 O ASN A 55 -0.857 6.632 -8.798 1.00 0.00 O ATOM 901 CB ASN A 55 1.702 6.957 -7.843 1.00 0.00 C ATOM 902 CG ASN A 55 2.138 6.891 -9.280 1.00 0.00 C ATOM 903 OD1 ASN A 55 2.008 5.856 -9.943 1.00 0.00 O ATOM 904 ND2 ASN A 55 2.726 7.966 -9.741 1.00 0.00 N ATOM 0 H ASN A 55 2.090 4.385 -8.421 1.00 0.00 H new ATOM 0 HA ASN A 55 0.646 5.916 -6.345 1.00 0.00 H new ATOM 0 HB2 ASN A 55 1.114 7.863 -7.692 1.00 0.00 H new ATOM 0 HB3 ASN A 55 2.584 7.040 -7.208 1.00 0.00 H new ATOM 0 HD21 ASN A 55 3.103 7.975 -10.689 1.00 0.00 H new ATOM 0 HD22 ASN A 55 2.807 8.795 -9.152 1.00 0.00 H new ATOM 911 N THR A 56 -0.975 4.455 -8.201 1.00 0.00 N ATOM 912 CA THR A 56 -2.251 4.225 -8.860 1.00 0.00 C ATOM 913 C THR A 56 -3.177 3.406 -7.961 1.00 0.00 C ATOM 914 O THR A 56 -2.749 2.885 -6.933 1.00 0.00 O ATOM 915 CB THR A 56 -2.073 3.501 -10.206 1.00 0.00 C ATOM 916 OG1 THR A 56 -1.344 2.282 -10.004 1.00 0.00 O ATOM 917 CG2 THR A 56 -1.317 4.381 -11.190 1.00 0.00 C ATOM 0 H THR A 56 -0.573 3.632 -7.752 1.00 0.00 H new ATOM 0 HA THR A 56 -2.697 5.201 -9.052 1.00 0.00 H new ATOM 0 HB THR A 56 -3.059 3.280 -10.615 1.00 0.00 H new ATOM 0 HG1 THR A 56 -1.233 1.821 -10.862 1.00 0.00 H new ATOM 0 HG21 THR A 56 -1.201 3.852 -12.136 1.00 0.00 H new ATOM 0 HG22 THR A 56 -1.874 5.303 -11.356 1.00 0.00 H new ATOM 0 HG23 THR A 56 -0.334 4.619 -10.784 1.00 0.00 H new ATOM 925 N ASP A 57 -4.430 3.317 -8.381 1.00 0.00 N ATOM 926 CA ASP A 57 -5.470 2.776 -7.523 1.00 0.00 C ATOM 927 C ASP A 57 -5.365 1.249 -7.502 1.00 0.00 C ATOM 928 O ASP A 57 -5.163 0.623 -8.543 1.00 0.00 O ATOM 929 CB ASP A 57 -6.856 3.218 -7.999 1.00 0.00 C ATOM 930 CG ASP A 57 -7.169 4.685 -7.745 1.00 0.00 C ATOM 931 OD1 ASP A 57 -7.064 5.109 -6.618 1.00 0.00 O ATOM 932 OD2 ASP A 57 -7.358 5.406 -8.696 1.00 0.00 O ATOM 0 H ASP A 57 -4.749 3.611 -9.304 1.00 0.00 H new ATOM 0 HA ASP A 57 -5.332 3.159 -6.512 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -6.940 3.021 -9.068 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.609 2.607 -7.502 1.00 0.00 H new ATOM 938 N ARG A 58 -5.507 0.693 -6.308 1.00 0.00 N ATOM 939 CA ARG A 58 -5.589 -0.749 -6.158 1.00 0.00 C ATOM 940 C ARG A 58 -4.424 -1.424 -6.884 1.00 0.00 C ATOM 941 O ARG A 58 -4.578 -2.517 -7.428 1.00 0.00 O ATOM 942 CB ARG A 58 -6.909 -1.286 -6.715 1.00 0.00 C ATOM 943 CG ARG A 58 -8.104 -0.687 -5.970 1.00 0.00 C ATOM 944 CD ARG A 58 -9.388 -0.828 -6.790 1.00 0.00 C ATOM 945 NE ARG A 58 -9.402 0.168 -7.885 1.00 0.00 N ATOM 946 CZ ARG A 58 -10.357 0.233 -8.836 1.00 0.00 C ATOM 947 NH1 ARG A 58 -10.272 1.164 -9.769 1.00 0.00 N ATOM 948 NH2 ARG A 58 -11.385 -0.641 -8.834 1.00 0.00 N ATOM 0 H ARG A 58 -5.567 1.216 -5.435 1.00 0.00 H new ATOM 0 HA ARG A 58 -5.539 -0.976 -5.093 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -6.982 -1.050 -7.777 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -6.929 -2.372 -6.628 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -8.225 -1.187 -5.009 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.916 0.366 -5.760 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -9.457 -1.835 -7.202 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -10.257 -0.686 -6.147 1.00 0.00 H new ATOM 0 HE ARG A 58 -8.642 0.848 -7.923 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -9.492 1.821 -9.764 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -10.986 1.226 -10.495 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -11.444 -1.357 -8.110 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -12.103 -0.585 -9.556 1.00 0.00 H new ATOM 962 N CYS A 59 -3.286 -0.747 -6.870 1.00 0.00 N ATOM 963 CA CYS A 59 -2.137 -1.197 -7.636 1.00 0.00 C ATOM 964 C CYS A 59 -1.394 -2.253 -6.815 1.00 0.00 C ATOM 965 O CYS A 59 -0.728 -3.123 -7.374 1.00 0.00 O ATOM 966 CB CYS A 59 -1.225 -0.032 -8.025 1.00 0.00 C ATOM 967 SG CYS A 59 -0.540 0.910 -6.615 1.00 0.00 S ATOM 0 H CYS A 59 -3.135 0.111 -6.340 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.474 -1.639 -8.574 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -0.398 -0.419 -8.621 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -1.785 0.652 -8.663 1.00 0.00 H new ATOM 973 N ASN A 60 -1.533 -2.142 -5.503 1.00 0.00 N ATOM 974 CA ASN A 60 -0.916 -3.099 -4.601 1.00 0.00 C ATOM 975 C ASN A 60 -1.942 -4.164 -4.215 1.00 0.00 C ATOM 976 O ASN A 60 -1.580 -5.229 -3.713 1.00 0.00 O ATOM 977 CB ASN A 60 -0.434 -2.417 -3.319 1.00 0.00 C ATOM 978 CG ASN A 60 -1.604 -1.780 -2.566 1.00 0.00 C ATOM 979 OD1 ASN A 60 -2.762 -1.940 -2.915 1.00 0.00 O ATOM 980 ND2 ASN A 60 -1.237 -1.049 -1.515 1.00 0.00 N ATOM 981 OXT ASN A 60 -3.111 -3.967 -4.401 1.00 0.00 O ATOM 0 H ASN A 60 -2.064 -1.403 -5.042 1.00 0.00 H new ATOM 0 HA ASN A 60 -0.063 -3.544 -5.114 1.00 0.00 H new ATOM 0 HB2 ASN A 60 0.062 -3.147 -2.679 1.00 0.00 H new ATOM 0 HB3 ASN A 60 0.305 -1.654 -3.564 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -1.944 -0.582 -0.947 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -0.249 -0.956 -1.278 1.00 0.00 H new TER 988 ASN A 60