USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 493 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 MET CE :methyl 160:sc= -0.142 (180deg=-0.811) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 0 MET CE :methyl 139:sc=-0.00364 (180deg=-1.85!) USER MOD Single : A 0 MET N :NH3+ -164:sc=-0.00659 (180deg=-0.199) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 1.35 K(o=1.3,f=-8.5!) USER MOD Single : A 5 LYS NZ :NH3+ 177:sc= 0.938 (180deg=0.933) 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+ 170:sc= 0 (180deg=-0.0732) USER MOD Single : A 19 ASN : amide:sc= -0.242 K(o=-0.24,f=-3.1!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.00676) USER MOD Single : A 26 MET CE :methyl -160:sc= 0 (180deg=-0.334) USER MOD Single : A 27 MET CE :methyl -165:sc= -0.0305 (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= 0.763 K(o=0.76,f=-3.6!) USER MOD Single : A 46 SER OG : rot -17:sc= 1.18 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= 0.0159 K(o=0.016,f=-3.6!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -1.53! USER MOD Single : A 60 ASN : amide:sc= -1.57! C(o=-1.6!,f=-9.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 -11.390 11.958 -0.361 1.00 0.00 N ATOM 2 CA MET A 0 -11.172 10.968 0.678 1.00 0.00 C ATOM 3 C MET A 0 -11.263 9.549 0.112 1.00 0.00 C ATOM 4 O MET A 0 -12.283 8.878 0.269 1.00 0.00 O ATOM 5 CB MET A 0 -12.183 11.160 1.806 1.00 0.00 C ATOM 6 CG MET A 0 -12.018 12.455 2.587 1.00 0.00 C ATOM 7 SD MET A 0 -13.321 12.702 3.809 1.00 0.00 S ATOM 8 CE MET A 0 -12.855 11.497 5.049 1.00 0.00 C ATOM 0 H1 MET A 0 -11.062 12.888 -0.029 1.00 0.00 H new ATOM 0 H2 MET A 0 -10.860 11.688 -1.214 1.00 0.00 H new ATOM 0 H3 MET A 0 -12.404 12.008 -0.585 1.00 0.00 H new ATOM 0 HA MET A 0 -10.167 11.106 1.078 1.00 0.00 H new ATOM 0 HB2 MET A 0 -13.188 11.130 1.385 1.00 0.00 H new ATOM 0 HB3 MET A 0 -12.101 10.321 2.497 1.00 0.00 H new ATOM 0 HG2 MET A 0 -11.051 12.451 3.089 1.00 0.00 H new ATOM 0 HG3 MET A 0 -12.013 13.295 1.893 1.00 0.00 H new ATOM 0 HE1 MET A 0 -12.992 11.925 6.042 1.00 0.00 H new ATOM 0 HE2 MET A 0 -13.480 10.610 4.947 1.00 0.00 H new ATOM 0 HE3 MET A 0 -11.809 11.221 4.914 1.00 0.00 H new ATOM 21 N LEU A 1 -10.185 9.133 -0.537 1.00 0.00 N ATOM 22 CA LEU A 1 -10.187 7.876 -1.266 1.00 0.00 C ATOM 23 C LEU A 1 -10.156 6.714 -0.269 1.00 0.00 C ATOM 24 O LEU A 1 -10.135 6.929 0.941 1.00 0.00 O ATOM 25 CB LEU A 1 -8.994 7.807 -2.227 1.00 0.00 C ATOM 26 CG LEU A 1 -9.013 8.836 -3.365 1.00 0.00 C ATOM 27 CD1 LEU A 1 -7.720 8.752 -4.166 1.00 0.00 C ATOM 28 CD2 LEU A 1 -10.219 8.584 -4.258 1.00 0.00 C ATOM 0 H LEU A 1 -9.303 9.645 -0.573 1.00 0.00 H new ATOM 0 HA LEU A 1 -11.096 7.806 -1.864 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -8.077 7.940 -1.653 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -8.955 6.808 -2.662 1.00 0.00 H new ATOM 0 HG LEU A 1 -9.090 9.840 -2.947 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -7.743 9.486 -4.971 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -6.873 8.957 -3.512 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -7.618 7.752 -4.589 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -10.232 9.315 -5.066 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -10.157 7.580 -4.678 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -11.132 8.676 -3.670 1.00 0.00 H new ATOM 40 N LYS A 2 -10.157 5.507 -0.816 1.00 0.00 N ATOM 41 CA LYS A 2 -10.133 4.312 0.008 1.00 0.00 C ATOM 42 C LYS A 2 -9.039 3.370 -0.498 1.00 0.00 C ATOM 43 O LYS A 2 -8.956 3.095 -1.693 1.00 0.00 O ATOM 44 CB LYS A 2 -11.495 3.616 -0.001 1.00 0.00 C ATOM 45 CG LYS A 2 -12.052 3.346 -1.392 1.00 0.00 C ATOM 46 CD LYS A 2 -13.435 2.716 -1.321 1.00 0.00 C ATOM 47 CE LYS A 2 -14.014 2.488 -2.710 1.00 0.00 C ATOM 48 NZ LYS A 2 -15.405 1.961 -2.655 1.00 0.00 N ATOM 0 H LYS A 2 -10.174 5.332 -1.821 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.914 4.594 1.038 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.410 2.670 0.533 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -12.207 4.230 0.550 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.104 4.279 -1.953 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -11.376 2.685 -1.935 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.377 1.766 -0.789 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -14.101 3.361 -0.749 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -14.003 3.426 -3.266 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.382 1.787 -3.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -15.761 1.820 -3.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -15.413 1.053 -2.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -16.014 2.641 -2.157 1.00 0.00 H new ATOM 61 N CYS A 3 -8.226 2.901 0.438 1.00 0.00 N ATOM 62 CA CYS A 3 -7.225 1.894 0.125 1.00 0.00 C ATOM 63 C CYS A 3 -7.470 0.680 1.021 1.00 0.00 C ATOM 64 O CYS A 3 -8.218 0.761 1.995 1.00 0.00 O ATOM 65 CB CYS A 3 -5.805 2.441 0.279 1.00 0.00 C ATOM 66 SG CYS A 3 -5.431 3.905 -0.753 1.00 0.00 S ATOM 0 H CYS A 3 -8.240 3.200 1.413 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.317 1.597 -0.920 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.642 2.700 1.325 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.097 1.650 0.033 1.00 0.00 H new ATOM 71 N ASN A 4 -6.823 -0.419 0.664 1.00 0.00 N ATOM 72 CA ASN A 4 -7.055 -1.680 1.348 1.00 0.00 C ATOM 73 C ASN A 4 -5.958 -1.896 2.394 1.00 0.00 C ATOM 74 O ASN A 4 -4.801 -1.547 2.166 1.00 0.00 O ATOM 75 CB ASN A 4 -7.115 -2.845 0.378 1.00 0.00 C ATOM 76 CG ASN A 4 -8.344 -2.849 -0.489 1.00 0.00 C ATOM 77 OD1 ASN A 4 -9.417 -2.388 -0.081 1.00 0.00 O ATOM 78 ND2 ASN A 4 -8.214 -3.438 -1.650 1.00 0.00 N ATOM 0 H ASN A 4 -6.138 -0.463 -0.090 1.00 0.00 H new ATOM 0 HA ASN A 4 -8.025 -1.632 1.843 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.232 -2.821 -0.260 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -7.076 -3.777 0.941 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -9.021 -3.534 -2.266 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -7.306 -3.801 -1.939 1.00 0.00 H new ATOM 85 N LYS A 5 -6.362 -2.471 3.517 1.00 0.00 N ATOM 86 CA LYS A 5 -5.418 -2.795 4.574 1.00 0.00 C ATOM 87 C LYS A 5 -4.888 -4.215 4.362 1.00 0.00 C ATOM 88 O LYS A 5 -5.229 -4.869 3.377 1.00 0.00 O ATOM 89 CB LYS A 5 -6.073 -2.661 5.949 1.00 0.00 C ATOM 90 CG LYS A 5 -6.541 -1.252 6.289 1.00 0.00 C ATOM 91 CD LYS A 5 -5.435 -0.232 6.064 1.00 0.00 C ATOM 92 CE LYS A 5 -4.319 -0.390 7.089 1.00 0.00 C ATOM 93 NZ LYS A 5 -3.181 0.529 6.817 1.00 0.00 N ATOM 0 H LYS A 5 -7.330 -2.721 3.718 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.586 -2.092 4.536 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.927 -3.336 5.998 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.364 -2.988 6.709 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.405 -0.996 5.676 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.866 -1.216 7.329 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.028 -0.349 5.060 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.848 0.775 6.125 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.712 -0.195 8.087 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.963 -1.420 7.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.466 0.427 7.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.757 0.293 5.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.524 1.511 6.798 1.00 0.00 H new ATOM 106 N LEU A 6 -4.064 -4.651 5.302 1.00 0.00 N ATOM 107 CA LEU A 6 -3.517 -5.998 5.254 1.00 0.00 C ATOM 108 C LEU A 6 -4.661 -7.004 5.112 1.00 0.00 C ATOM 109 O LEU A 6 -4.534 -7.996 4.397 1.00 0.00 O ATOM 110 CB LEU A 6 -2.683 -6.287 6.509 1.00 0.00 C ATOM 111 CG LEU A 6 -2.035 -7.677 6.555 1.00 0.00 C ATOM 112 CD1 LEU A 6 -1.137 -7.875 5.343 1.00 0.00 C ATOM 113 CD2 LEU A 6 -1.242 -7.825 7.846 1.00 0.00 C ATOM 0 H LEU A 6 -3.761 -4.096 6.102 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.857 -6.089 4.391 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.898 -5.535 6.586 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.321 -6.172 7.385 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.811 -8.442 6.531 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.682 -8.865 5.385 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.730 -7.787 4.433 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.355 -7.116 5.342 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.782 -8.812 7.879 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.466 -7.061 7.886 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.910 -7.708 8.699 1.00 0.00 H new ATOM 125 N VAL A 7 -5.752 -6.711 5.805 1.00 0.00 N ATOM 126 CA VAL A 7 -6.968 -7.491 5.648 1.00 0.00 C ATOM 127 C VAL A 7 -7.636 -7.131 4.320 1.00 0.00 C ATOM 128 O VAL A 7 -8.005 -5.977 4.101 1.00 0.00 O ATOM 129 CB VAL A 7 -7.955 -7.254 6.807 1.00 0.00 C ATOM 130 CG1 VAL A 7 -9.241 -8.034 6.579 1.00 0.00 C ATOM 131 CG2 VAL A 7 -7.324 -7.649 8.133 1.00 0.00 C ATOM 0 H VAL A 7 -5.819 -5.945 6.476 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.694 -8.546 5.657 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.196 -6.192 6.842 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.927 -7.855 7.407 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.704 -7.708 5.648 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -9.015 -9.099 6.519 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -8.035 -7.475 8.941 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.055 -8.705 8.108 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.429 -7.051 8.303 1.00 0.00 H new ATOM 141 N PRO A 8 -7.774 -8.162 3.447 1.00 0.00 N ATOM 142 CA PRO A 8 -8.125 -7.926 2.057 1.00 0.00 C ATOM 143 C PRO A 8 -9.627 -7.684 1.903 1.00 0.00 C ATOM 144 O PRO A 8 -10.104 -7.390 0.809 1.00 0.00 O ATOM 145 CB PRO A 8 -7.665 -9.198 1.336 1.00 0.00 C ATOM 146 CG PRO A 8 -7.703 -10.254 2.388 1.00 0.00 C ATOM 147 CD PRO A 8 -7.300 -9.562 3.663 1.00 0.00 C ATOM 0 HA PRO A 8 -7.654 -7.034 1.645 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -8.324 -9.443 0.503 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.662 -9.082 0.926 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.699 -10.687 2.474 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.020 -11.070 2.151 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -7.769 -10.017 4.535 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.222 -9.604 3.822 1.00 0.00 H new ATOM 155 N ILE A 9 -10.331 -7.816 3.019 1.00 0.00 N ATOM 156 CA ILE A 9 -11.768 -7.595 3.027 1.00 0.00 C ATOM 157 C ILE A 9 -12.086 -6.365 3.879 1.00 0.00 C ATOM 158 O ILE A 9 -13.211 -6.205 4.349 1.00 0.00 O ATOM 159 CB ILE A 9 -12.534 -8.816 3.568 1.00 0.00 C ATOM 160 CG1 ILE A 9 -12.096 -9.128 5.002 1.00 0.00 C ATOM 161 CG2 ILE A 9 -12.317 -10.022 2.668 1.00 0.00 C ATOM 162 CD1 ILE A 9 -12.988 -10.121 5.711 1.00 0.00 C ATOM 0 H ILE A 9 -9.933 -8.073 3.923 1.00 0.00 H new ATOM 0 HA ILE A 9 -12.090 -7.434 1.998 1.00 0.00 H new ATOM 0 HB ILE A 9 -13.598 -8.582 3.576 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -11.078 -9.517 4.984 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -12.073 -8.201 5.575 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -12.866 -10.876 3.065 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -12.676 -9.796 1.664 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -11.254 -10.260 2.629 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -12.613 -10.291 6.720 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -14.003 -9.727 5.762 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -12.992 -11.063 5.163 1.00 0.00 H new ATOM 174 N ALA A 10 -11.073 -5.527 4.051 1.00 0.00 N ATOM 175 CA ALA A 10 -11.233 -4.311 4.830 1.00 0.00 C ATOM 176 C ALA A 10 -10.446 -3.179 4.166 1.00 0.00 C ATOM 177 O ALA A 10 -9.269 -3.340 3.850 1.00 0.00 O ATOM 178 CB ALA A 10 -10.788 -4.564 6.271 1.00 0.00 C ATOM 0 H ALA A 10 -10.139 -5.667 3.664 1.00 0.00 H new ATOM 0 HA ALA A 10 -12.280 -4.011 4.862 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -10.908 -3.651 6.855 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -11.397 -5.356 6.706 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.741 -4.865 6.281 1.00 0.00 H new ATOM 184 N TYR A 11 -11.128 -2.059 3.976 1.00 0.00 N ATOM 185 CA TYR A 11 -10.468 -0.848 3.520 1.00 0.00 C ATOM 186 C TYR A 11 -10.566 0.260 4.570 1.00 0.00 C ATOM 187 O TYR A 11 -11.495 0.276 5.376 1.00 0.00 O ATOM 188 CB TYR A 11 -11.073 -0.378 2.195 1.00 0.00 C ATOM 189 CG TYR A 11 -12.541 -0.026 2.282 1.00 0.00 C ATOM 190 CD1 TYR A 11 -12.948 1.270 2.559 1.00 0.00 C ATOM 191 CD2 TYR A 11 -13.517 -0.993 2.084 1.00 0.00 C ATOM 192 CE1 TYR A 11 -14.288 1.597 2.641 1.00 0.00 C ATOM 193 CE2 TYR A 11 -14.859 -0.677 2.162 1.00 0.00 C ATOM 194 CZ TYR A 11 -15.241 0.619 2.440 1.00 0.00 C ATOM 195 OH TYR A 11 -16.577 0.939 2.518 1.00 0.00 O ATOM 0 H TYR A 11 -12.132 -1.965 4.130 1.00 0.00 H new ATOM 0 HA TYR A 11 -9.414 -1.076 3.365 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -10.521 0.494 1.844 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -10.941 -1.161 1.449 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -12.204 2.038 2.713 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -13.222 -2.009 1.865 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -14.588 2.611 2.861 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -15.606 -1.441 2.006 1.00 0.00 H new ATOM 0 HH TYR A 11 -17.116 0.138 2.350 1.00 0.00 H new ATOM 205 N LYS A 12 -9.595 1.160 4.526 1.00 0.00 N ATOM 206 CA LYS A 12 -9.626 2.336 5.380 1.00 0.00 C ATOM 207 C LYS A 12 -9.554 3.593 4.512 1.00 0.00 C ATOM 208 O LYS A 12 -8.976 3.569 3.426 1.00 0.00 O ATOM 209 CB LYS A 12 -8.476 2.306 6.388 1.00 0.00 C ATOM 210 CG LYS A 12 -8.620 1.250 7.476 1.00 0.00 C ATOM 211 CD LYS A 12 -7.578 1.436 8.569 1.00 0.00 C ATOM 212 CE LYS A 12 -7.791 0.453 9.711 1.00 0.00 C ATOM 213 NZ LYS A 12 -6.826 0.674 10.822 1.00 0.00 N ATOM 0 H LYS A 12 -8.782 1.099 3.913 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.559 2.344 5.944 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.543 2.132 5.851 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.396 3.286 6.858 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -9.619 1.305 7.909 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.517 0.257 7.038 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.581 1.300 8.150 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.627 2.456 8.951 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.809 0.551 10.089 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.687 -0.566 9.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.005 -0.016 11.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.855 0.555 10.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.942 1.637 11.196 1.00 0.00 H new ATOM 226 N THR A 13 -10.146 4.662 5.023 1.00 0.00 N ATOM 227 CA THR A 13 -10.174 5.921 4.298 1.00 0.00 C ATOM 228 C THR A 13 -8.800 6.595 4.350 1.00 0.00 C ATOM 229 O THR A 13 -8.161 6.630 5.401 1.00 0.00 O ATOM 230 CB THR A 13 -11.238 6.879 4.866 1.00 0.00 C ATOM 231 OG1 THR A 13 -12.523 6.244 4.831 1.00 0.00 O ATOM 232 CG2 THR A 13 -11.289 8.163 4.052 1.00 0.00 C ATOM 0 H THR A 13 -10.610 4.682 5.931 1.00 0.00 H new ATOM 0 HA THR A 13 -10.433 5.696 3.263 1.00 0.00 H new ATOM 0 HB THR A 13 -10.973 7.124 5.895 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.199 6.853 5.194 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.046 8.828 4.468 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.317 8.654 4.086 1.00 0.00 H new ATOM 0 HG23 THR A 13 -11.541 7.928 3.018 1.00 0.00 H new ATOM 240 N CYS A 14 -8.390 7.117 3.204 1.00 0.00 N ATOM 241 CA CYS A 14 -7.097 7.772 3.100 1.00 0.00 C ATOM 242 C CYS A 14 -7.168 9.098 3.859 1.00 0.00 C ATOM 243 O CYS A 14 -8.229 9.714 3.943 1.00 0.00 O ATOM 244 CB CYS A 14 -6.936 8.001 1.597 1.00 0.00 C ATOM 245 SG CYS A 14 -6.690 6.492 0.631 1.00 0.00 S ATOM 0 H CYS A 14 -8.930 7.100 2.339 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.264 7.205 3.516 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.821 8.516 1.224 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.088 8.665 1.432 1.00 0.00 H new ATOM 250 N PRO A 15 -5.993 9.510 4.407 1.00 0.00 N ATOM 251 CA PRO A 15 -5.881 10.809 5.047 1.00 0.00 C ATOM 252 C PRO A 15 -5.908 11.934 4.010 1.00 0.00 C ATOM 253 O PRO A 15 -5.581 11.719 2.845 1.00 0.00 O ATOM 254 CB PRO A 15 -4.546 10.741 5.796 1.00 0.00 C ATOM 255 CG PRO A 15 -3.700 9.836 4.967 1.00 0.00 C ATOM 256 CD PRO A 15 -4.644 8.797 4.422 1.00 0.00 C ATOM 0 HA PRO A 15 -6.711 11.027 5.720 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -4.094 11.728 5.893 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -4.676 10.349 6.805 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.211 10.384 4.162 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -2.913 9.377 5.565 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -4.351 8.473 3.423 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -4.668 7.907 5.051 1.00 0.00 H new ATOM 264 N GLU A 16 -6.302 13.112 4.473 1.00 0.00 N ATOM 265 CA GLU A 16 -6.384 14.271 3.599 1.00 0.00 C ATOM 266 C GLU A 16 -5.023 14.546 2.955 1.00 0.00 C ATOM 267 O GLU A 16 -4.007 14.606 3.645 1.00 0.00 O ATOM 268 CB GLU A 16 -6.867 15.498 4.375 1.00 0.00 C ATOM 269 CG GLU A 16 -7.021 16.755 3.530 1.00 0.00 C ATOM 270 CD GLU A 16 -7.544 17.903 4.350 1.00 0.00 C ATOM 271 OE1 GLU A 16 -7.795 17.709 5.515 1.00 0.00 O ATOM 272 OE2 GLU A 16 -7.587 18.998 3.842 1.00 0.00 O ATOM 0 H GLU A 16 -6.568 13.289 5.442 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.106 14.059 2.811 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.826 15.266 4.838 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -6.164 15.702 5.183 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -6.058 17.024 3.096 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.701 16.558 2.701 1.00 0.00 H new ATOM 280 N GLY A 17 -5.048 14.705 1.641 1.00 0.00 N ATOM 281 CA GLY A 17 -3.845 15.060 0.907 1.00 0.00 C ATOM 282 C GLY A 17 -3.203 13.825 0.275 1.00 0.00 C ATOM 283 O GLY A 17 -2.361 13.944 -0.614 1.00 0.00 O ATOM 0 H GLY A 17 -5.882 14.595 1.065 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.089 15.785 0.130 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.134 15.540 1.579 1.00 0.00 H new ATOM 287 N LYS A 18 -3.625 12.665 0.756 1.00 0.00 N ATOM 288 CA LYS A 18 -3.166 11.407 0.192 1.00 0.00 C ATOM 289 C LYS A 18 -4.177 10.920 -0.848 1.00 0.00 C ATOM 290 O LYS A 18 -5.372 11.188 -0.730 1.00 0.00 O ATOM 291 CB LYS A 18 -2.969 10.359 1.288 1.00 0.00 C ATOM 292 CG LYS A 18 -1.766 10.610 2.189 1.00 0.00 C ATOM 293 CD LYS A 18 -1.813 12.001 2.800 1.00 0.00 C ATOM 294 CE LYS A 18 -0.846 12.127 3.968 1.00 0.00 C ATOM 295 NZ LYS A 18 0.550 11.793 3.573 1.00 0.00 N ATOM 0 H LYS A 18 -4.281 12.570 1.531 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.202 11.564 -0.292 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.868 10.322 1.904 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.861 9.380 0.822 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.741 9.863 2.982 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.848 10.494 1.613 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.567 12.742 2.040 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.826 12.217 3.139 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.879 13.144 4.358 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.163 11.466 4.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.200 12.052 4.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.623 10.773 3.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.803 12.321 2.714 1.00 0.00 H new ATOM 308 N ASN A 19 -3.660 10.215 -1.843 1.00 0.00 N ATOM 309 CA ASN A 19 -4.458 9.867 -3.007 1.00 0.00 C ATOM 310 C ASN A 19 -4.199 8.406 -3.378 1.00 0.00 C ATOM 311 O ASN A 19 -5.137 7.642 -3.604 1.00 0.00 O ATOM 312 CB ASN A 19 -4.172 10.781 -4.184 1.00 0.00 C ATOM 313 CG ASN A 19 -5.002 10.480 -5.401 1.00 0.00 C ATOM 314 OD1 ASN A 19 -4.838 9.440 -6.047 1.00 0.00 O ATOM 315 ND2 ASN A 19 -5.836 11.423 -5.762 1.00 0.00 N ATOM 0 H ASN A 19 -2.699 9.875 -1.868 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.510 9.999 -2.755 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.348 11.813 -3.882 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.117 10.701 -4.446 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -6.388 11.317 -6.613 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -5.934 12.263 -5.192 1.00 0.00 H new ATOM 322 N LEU A 20 -2.920 8.059 -3.429 1.00 0.00 N ATOM 323 CA LEU A 20 -2.508 6.806 -4.038 1.00 0.00 C ATOM 324 C LEU A 20 -2.600 5.685 -3.002 1.00 0.00 C ATOM 325 O LEU A 20 -2.541 5.940 -1.800 1.00 0.00 O ATOM 326 CB LEU A 20 -1.086 6.921 -4.601 1.00 0.00 C ATOM 327 CG LEU A 20 -0.841 8.127 -5.514 1.00 0.00 C ATOM 328 CD1 LEU A 20 0.621 8.171 -5.942 1.00 0.00 C ATOM 329 CD2 LEU A 20 -1.755 8.043 -6.728 1.00 0.00 C ATOM 0 H LEU A 20 -2.156 8.624 -3.058 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.173 6.573 -4.870 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.385 6.968 -3.767 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.858 6.012 -5.158 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.065 9.044 -4.970 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.785 9.032 -6.591 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.256 8.255 -5.060 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.870 7.257 -6.482 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.579 8.902 -7.376 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.547 7.125 -7.278 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.795 8.042 -6.401 1.00 0.00 H new ATOM 341 N CYS A 21 -2.740 4.466 -3.505 1.00 0.00 N ATOM 342 CA CYS A 21 -2.761 3.299 -2.641 1.00 0.00 C ATOM 343 C CYS A 21 -1.443 2.541 -2.827 1.00 0.00 C ATOM 344 O CYS A 21 -1.033 2.269 -3.955 1.00 0.00 O ATOM 345 CB CYS A 21 -3.974 2.410 -2.919 1.00 0.00 C ATOM 346 SG CYS A 21 -5.594 3.215 -2.644 1.00 0.00 S ATOM 0 H CYS A 21 -2.840 4.263 -4.500 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.856 3.614 -1.602 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.926 2.066 -3.952 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.911 1.525 -2.285 1.00 0.00 H new ATOM 351 N TYR A 22 -0.818 2.222 -1.704 1.00 0.00 N ATOM 352 CA TYR A 22 0.476 1.563 -1.728 1.00 0.00 C ATOM 353 C TYR A 22 0.423 0.221 -0.993 1.00 0.00 C ATOM 354 O TYR A 22 -0.379 0.044 -0.077 1.00 0.00 O ATOM 355 CB TYR A 22 1.545 2.466 -1.108 1.00 0.00 C ATOM 356 CG TYR A 22 1.529 2.486 0.404 1.00 0.00 C ATOM 357 CD1 TYR A 22 2.247 1.554 1.137 1.00 0.00 C ATOM 358 CD2 TYR A 22 0.795 3.440 1.095 1.00 0.00 C ATOM 359 CE1 TYR A 22 2.235 1.567 2.519 1.00 0.00 C ATOM 360 CE2 TYR A 22 0.775 3.463 2.475 1.00 0.00 C ATOM 361 CZ TYR A 22 1.498 2.525 3.185 1.00 0.00 C ATOM 362 OH TYR A 22 1.483 2.545 4.560 1.00 0.00 O ATOM 0 H TYR A 22 -1.184 2.408 -0.770 1.00 0.00 H new ATOM 0 HA TYR A 22 0.738 1.370 -2.768 1.00 0.00 H new ATOM 0 HB2 TYR A 22 2.527 2.135 -1.447 1.00 0.00 H new ATOM 0 HB3 TYR A 22 1.406 3.482 -1.476 1.00 0.00 H new ATOM 0 HD1 TYR A 22 2.826 0.804 0.619 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.230 4.177 0.544 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.799 0.832 3.074 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.197 4.211 2.997 1.00 0.00 H new ATOM 0 HH TYR A 22 0.917 3.282 4.870 1.00 0.00 H new ATOM 372 N LYS A 23 1.287 -0.688 -1.422 1.00 0.00 N ATOM 373 CA LYS A 23 1.480 -1.934 -0.701 1.00 0.00 C ATOM 374 C LYS A 23 2.979 -2.194 -0.533 1.00 0.00 C ATOM 375 O LYS A 23 3.777 -1.816 -1.390 1.00 0.00 O ATOM 376 CB LYS A 23 0.807 -3.096 -1.433 1.00 0.00 C ATOM 377 CG LYS A 23 1.320 -3.331 -2.847 1.00 0.00 C ATOM 378 CD LYS A 23 0.668 -4.553 -3.477 1.00 0.00 C ATOM 379 CE LYS A 23 -0.836 -4.559 -3.249 1.00 0.00 C ATOM 380 NZ LYS A 23 -1.489 -5.738 -3.877 1.00 0.00 N ATOM 0 H LYS A 23 1.861 -0.586 -2.259 1.00 0.00 H new ATOM 0 HA LYS A 23 1.018 -1.852 0.283 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.950 -4.007 -0.852 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.266 -2.910 -1.475 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.118 -2.452 -3.460 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.402 -3.464 -2.826 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.875 -4.567 -4.547 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.105 -5.458 -3.056 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.041 -4.559 -2.178 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.268 -3.645 -3.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.504 -5.548 -4.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.056 -5.922 -4.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.365 -6.570 -3.266 1.00 0.00 H new ATOM 393 N MET A 24 3.315 -2.836 0.575 1.00 0.00 N ATOM 394 CA MET A 24 4.710 -3.080 0.904 1.00 0.00 C ATOM 395 C MET A 24 5.037 -4.572 0.834 1.00 0.00 C ATOM 396 O MET A 24 4.253 -5.405 1.284 1.00 0.00 O ATOM 397 CB MET A 24 5.026 -2.531 2.294 1.00 0.00 C ATOM 398 CG MET A 24 4.887 -1.020 2.421 1.00 0.00 C ATOM 399 SD MET A 24 5.184 -0.432 4.100 1.00 0.00 S ATOM 400 CE MET A 24 6.851 -1.024 4.376 1.00 0.00 C ATOM 0 H MET A 24 2.647 -3.195 1.257 1.00 0.00 H new ATOM 0 HA MET A 24 5.330 -2.564 0.170 1.00 0.00 H new ATOM 0 HB2 MET A 24 4.364 -3.006 3.018 1.00 0.00 H new ATOM 0 HB3 MET A 24 6.045 -2.813 2.560 1.00 0.00 H new ATOM 0 HG2 MET A 24 5.589 -0.536 1.742 1.00 0.00 H new ATOM 0 HG3 MET A 24 3.886 -0.724 2.109 1.00 0.00 H new ATOM 0 HE1 MET A 24 7.307 -0.461 5.191 1.00 0.00 H new ATOM 0 HE2 MET A 24 6.823 -2.082 4.637 1.00 0.00 H new ATOM 0 HE3 MET A 24 7.440 -0.890 3.469 1.00 0.00 H new ATOM 410 N PHE A 25 6.198 -4.865 0.266 1.00 0.00 N ATOM 411 CA PHE A 25 6.694 -6.230 0.237 1.00 0.00 C ATOM 412 C PHE A 25 7.975 -6.366 1.061 1.00 0.00 C ATOM 413 O PHE A 25 8.609 -5.368 1.399 1.00 0.00 O ATOM 414 CB PHE A 25 6.941 -6.676 -1.206 1.00 0.00 C ATOM 415 CG PHE A 25 5.695 -6.729 -2.045 1.00 0.00 C ATOM 416 CD1 PHE A 25 5.230 -5.595 -2.694 1.00 0.00 C ATOM 417 CD2 PHE A 25 4.986 -7.912 -2.186 1.00 0.00 C ATOM 418 CE1 PHE A 25 4.085 -5.642 -3.466 1.00 0.00 C ATOM 419 CE2 PHE A 25 3.842 -7.963 -2.958 1.00 0.00 C ATOM 420 CZ PHE A 25 3.391 -6.826 -3.598 1.00 0.00 C ATOM 0 H PHE A 25 6.809 -4.180 -0.178 1.00 0.00 H new ATOM 0 HA PHE A 25 5.935 -6.875 0.680 1.00 0.00 H new ATOM 0 HB2 PHE A 25 7.652 -5.993 -1.671 1.00 0.00 H new ATOM 0 HB3 PHE A 25 7.405 -7.662 -1.198 1.00 0.00 H new ATOM 0 HD1 PHE A 25 5.769 -4.664 -2.595 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.332 -8.804 -1.686 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.734 -4.751 -3.966 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.301 -8.892 -3.061 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.496 -6.864 -4.201 1.00 0.00 H new ATOM 430 N MET A 26 8.319 -7.611 1.362 1.00 0.00 N ATOM 431 CA MET A 26 9.657 -7.924 1.829 1.00 0.00 C ATOM 432 C MET A 26 10.373 -8.862 0.854 1.00 0.00 C ATOM 433 O MET A 26 9.753 -9.753 0.276 1.00 0.00 O ATOM 434 CB MET A 26 9.594 -8.548 3.222 1.00 0.00 C ATOM 435 CG MET A 26 9.017 -7.635 4.294 1.00 0.00 C ATOM 436 SD MET A 26 8.953 -8.422 5.916 1.00 0.00 S ATOM 437 CE MET A 26 8.268 -7.098 6.908 1.00 0.00 C ATOM 0 H MET A 26 7.693 -8.413 1.291 1.00 0.00 H new ATOM 0 HA MET A 26 10.227 -6.997 1.883 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.993 -9.456 3.173 1.00 0.00 H new ATOM 0 HB3 MET A 26 10.599 -8.847 3.519 1.00 0.00 H new ATOM 0 HG2 MET A 26 9.620 -6.729 4.357 1.00 0.00 H new ATOM 0 HG3 MET A 26 8.012 -7.329 4.003 1.00 0.00 H new ATOM 0 HE1 MET A 26 8.490 -7.279 7.960 1.00 0.00 H new ATOM 0 HE2 MET A 26 8.709 -6.149 6.603 1.00 0.00 H new ATOM 0 HE3 MET A 26 7.188 -7.059 6.766 1.00 0.00 H new ATOM 447 N MET A 27 11.669 -8.630 0.702 1.00 0.00 N ATOM 448 CA MET A 27 12.443 -9.334 -0.305 1.00 0.00 C ATOM 449 C MET A 27 12.166 -10.838 -0.256 1.00 0.00 C ATOM 450 O MET A 27 12.223 -11.518 -1.279 1.00 0.00 O ATOM 451 CB MET A 27 13.933 -9.058 -0.111 1.00 0.00 C ATOM 452 CG MET A 27 14.379 -7.671 -0.552 1.00 0.00 C ATOM 453 SD MET A 27 14.087 -7.373 -2.308 1.00 0.00 S ATOM 454 CE MET A 27 15.265 -8.503 -3.043 1.00 0.00 C ATOM 0 H MET A 27 12.202 -7.964 1.260 1.00 0.00 H new ATOM 0 HA MET A 27 12.142 -8.968 -1.287 1.00 0.00 H new ATOM 0 HB2 MET A 27 14.180 -9.188 0.943 1.00 0.00 H new ATOM 0 HB3 MET A 27 14.503 -9.803 -0.666 1.00 0.00 H new ATOM 0 HG2 MET A 27 13.849 -6.920 0.033 1.00 0.00 H new ATOM 0 HG3 MET A 27 15.441 -7.550 -0.339 1.00 0.00 H new ATOM 0 HE1 MET A 27 15.400 -8.254 -4.096 1.00 0.00 H new ATOM 0 HE2 MET A 27 16.220 -8.420 -2.525 1.00 0.00 H new ATOM 0 HE3 MET A 27 14.893 -9.524 -2.957 1.00 0.00 H new ATOM 464 N SER A 28 11.874 -11.315 0.945 1.00 0.00 N ATOM 465 CA SER A 28 11.403 -12.678 1.115 1.00 0.00 C ATOM 466 C SER A 28 10.071 -12.868 0.384 1.00 0.00 C ATOM 467 O SER A 28 10.032 -13.448 -0.700 1.00 0.00 O ATOM 468 CB SER A 28 11.262 -13.006 2.588 1.00 0.00 C ATOM 469 OG SER A 28 10.799 -14.312 2.795 1.00 0.00 O ATOM 0 H SER A 28 11.955 -10.781 1.810 1.00 0.00 H new ATOM 0 HA SER A 28 12.133 -13.362 0.683 1.00 0.00 H new ATOM 0 HB2 SER A 28 12.226 -12.881 3.081 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.573 -12.300 3.052 1.00 0.00 H new ATOM 0 HG SER A 28 10.724 -14.484 3.757 1.00 0.00 H new ATOM 475 N ASP A 29 9.015 -12.365 1.007 1.00 0.00 N ATOM 476 CA ASP A 29 7.672 -12.592 0.501 1.00 0.00 C ATOM 477 C ASP A 29 7.340 -11.527 -0.546 1.00 0.00 C ATOM 478 O ASP A 29 6.713 -10.516 -0.231 1.00 0.00 O ATOM 479 CB ASP A 29 6.649 -12.570 1.641 1.00 0.00 C ATOM 480 CG ASP A 29 5.232 -12.935 1.221 1.00 0.00 C ATOM 481 OD1 ASP A 29 5.042 -13.279 0.078 1.00 0.00 O ATOM 482 OD2 ASP A 29 4.384 -13.022 2.077 1.00 0.00 O ATOM 0 H ASP A 29 9.062 -11.802 1.856 1.00 0.00 H new ATOM 0 HA ASP A 29 7.627 -13.577 0.037 1.00 0.00 H new ATOM 0 HB2 ASP A 29 6.974 -13.262 2.418 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.639 -11.574 2.084 1.00 0.00 H new ATOM 488 N LEU A 30 7.774 -11.790 -1.770 1.00 0.00 N ATOM 489 CA LEU A 30 7.445 -10.917 -2.884 1.00 0.00 C ATOM 490 C LEU A 30 6.013 -11.199 -3.342 1.00 0.00 C ATOM 491 O LEU A 30 5.399 -10.374 -4.015 1.00 0.00 O ATOM 492 CB LEU A 30 8.440 -11.113 -4.035 1.00 0.00 C ATOM 493 CG LEU A 30 9.693 -10.231 -3.973 1.00 0.00 C ATOM 494 CD1 LEU A 30 9.776 -9.535 -2.621 1.00 0.00 C ATOM 495 CD2 LEU A 30 10.929 -11.084 -4.217 1.00 0.00 C ATOM 0 H LEU A 30 8.351 -12.595 -2.015 1.00 0.00 H new ATOM 0 HA LEU A 30 7.515 -9.878 -2.562 1.00 0.00 H new ATOM 0 HB2 LEU A 30 8.751 -12.158 -4.051 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.925 -10.919 -4.976 1.00 0.00 H new ATOM 0 HG LEU A 30 9.637 -9.466 -4.747 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.669 -8.911 -2.587 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.893 -8.912 -2.477 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.825 -10.283 -1.829 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.819 -10.456 -4.173 1.00 0.00 H new ATOM 0 HD22 LEU A 30 10.993 -11.859 -3.453 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.862 -11.549 -5.200 1.00 0.00 H new ATOM 507 N THR A 31 5.523 -12.369 -2.959 1.00 0.00 N ATOM 508 CA THR A 31 4.249 -12.849 -3.467 1.00 0.00 C ATOM 509 C THR A 31 3.094 -12.068 -2.838 1.00 0.00 C ATOM 510 O THR A 31 2.176 -11.641 -3.535 1.00 0.00 O ATOM 511 CB THR A 31 4.060 -14.352 -3.193 1.00 0.00 C ATOM 512 OG1 THR A 31 5.121 -15.091 -3.814 1.00 0.00 O ATOM 513 CG2 THR A 31 2.725 -14.831 -3.744 1.00 0.00 C ATOM 0 H THR A 31 5.985 -12.999 -2.303 1.00 0.00 H new ATOM 0 HA THR A 31 4.250 -12.693 -4.546 1.00 0.00 H new ATOM 0 HB THR A 31 4.077 -14.514 -2.115 1.00 0.00 H new ATOM 0 HG1 THR A 31 5.000 -16.047 -3.637 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.609 -15.896 -3.541 1.00 0.00 H new ATOM 0 HG22 THR A 31 1.915 -14.280 -3.266 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.694 -14.661 -4.820 1.00 0.00 H new ATOM 521 N ILE A 32 3.179 -11.905 -1.525 1.00 0.00 N ATOM 522 CA ILE A 32 2.102 -11.280 -0.778 1.00 0.00 C ATOM 523 C ILE A 32 2.656 -10.095 0.015 1.00 0.00 C ATOM 524 O ILE A 32 3.593 -10.249 0.796 1.00 0.00 O ATOM 525 CB ILE A 32 1.416 -12.272 0.180 1.00 0.00 C ATOM 526 CG1 ILE A 32 0.711 -13.376 -0.612 1.00 0.00 C ATOM 527 CG2 ILE A 32 0.429 -11.545 1.080 1.00 0.00 C ATOM 528 CD1 ILE A 32 -0.411 -12.876 -1.494 1.00 0.00 C ATOM 0 H ILE A 32 3.977 -12.195 -0.960 1.00 0.00 H new ATOM 0 HA ILE A 32 1.352 -10.938 -1.491 1.00 0.00 H new ATOM 0 HB ILE A 32 2.178 -12.732 0.809 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.445 -13.891 -1.232 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.311 -14.112 0.086 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.047 -12.260 1.751 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.957 -10.793 1.667 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.332 -11.059 0.469 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.861 -13.717 -2.022 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.167 -12.387 -0.879 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.015 -12.163 -2.217 1.00 0.00 H new ATOM 540 N PRO A 33 2.038 -8.906 -0.222 1.00 0.00 N ATOM 541 CA PRO A 33 2.443 -7.701 0.480 1.00 0.00 C ATOM 542 C PRO A 33 2.007 -7.745 1.945 1.00 0.00 C ATOM 543 O PRO A 33 1.081 -8.473 2.298 1.00 0.00 O ATOM 544 CB PRO A 33 1.756 -6.572 -0.296 1.00 0.00 C ATOM 545 CG PRO A 33 0.541 -7.207 -0.879 1.00 0.00 C ATOM 546 CD PRO A 33 0.947 -8.620 -1.206 1.00 0.00 C ATOM 0 HA PRO A 33 3.525 -7.571 0.514 1.00 0.00 H new ATOM 0 HB2 PRO A 33 1.494 -5.742 0.360 1.00 0.00 H new ATOM 0 HB3 PRO A 33 2.407 -6.171 -1.073 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -0.289 -7.190 -0.172 1.00 0.00 H new ATOM 0 HG3 PRO A 33 0.210 -6.676 -1.772 1.00 0.00 H new ATOM 0 HD2 PRO A 33 0.113 -9.313 -1.094 1.00 0.00 H new ATOM 0 HD3 PRO A 33 1.300 -8.709 -2.234 1.00 0.00 H new ATOM 554 N VAL A 34 2.695 -6.958 2.758 1.00 0.00 N ATOM 555 CA VAL A 34 2.683 -7.173 4.195 1.00 0.00 C ATOM 556 C VAL A 34 2.009 -5.982 4.879 1.00 0.00 C ATOM 557 O VAL A 34 1.543 -6.093 6.013 1.00 0.00 O ATOM 558 CB VAL A 34 4.103 -7.361 4.761 1.00 0.00 C ATOM 559 CG1 VAL A 34 4.788 -8.547 4.097 1.00 0.00 C ATOM 560 CG2 VAL A 34 4.926 -6.097 4.567 1.00 0.00 C ATOM 0 H VAL A 34 3.265 -6.170 2.449 1.00 0.00 H new ATOM 0 HA VAL A 34 2.126 -8.088 4.393 1.00 0.00 H new ATOM 0 HB VAL A 34 4.024 -7.561 5.830 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.790 -8.665 4.509 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.210 -9.452 4.283 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.855 -8.374 3.023 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.926 -6.248 4.973 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.997 -5.868 3.504 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.446 -5.267 5.085 1.00 0.00 H new ATOM 570 N LYS A 35 1.976 -4.870 4.161 1.00 0.00 N ATOM 571 CA LYS A 35 1.266 -3.693 4.635 1.00 0.00 C ATOM 572 C LYS A 35 0.697 -2.929 3.438 1.00 0.00 C ATOM 573 O LYS A 35 1.330 -2.855 2.385 1.00 0.00 O ATOM 574 CB LYS A 35 2.191 -2.796 5.461 1.00 0.00 C ATOM 575 CG LYS A 35 2.492 -3.320 6.858 1.00 0.00 C ATOM 576 CD LYS A 35 2.977 -2.206 7.774 1.00 0.00 C ATOM 577 CE LYS A 35 1.815 -1.379 8.303 1.00 0.00 C ATOM 578 NZ LYS A 35 2.255 -0.396 9.330 1.00 0.00 N ATOM 0 H LYS A 35 2.429 -4.758 3.254 1.00 0.00 H new ATOM 0 HA LYS A 35 0.447 -4.007 5.282 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.131 -2.670 4.923 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.738 -1.808 5.546 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.596 -3.775 7.279 1.00 0.00 H new ATOM 0 HG3 LYS A 35 3.249 -4.102 6.800 1.00 0.00 H new ATOM 0 HD2 LYS A 35 3.531 -2.635 8.609 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.668 -1.561 7.231 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.339 -0.852 7.476 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.064 -2.042 8.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.434 0.147 9.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.686 -0.900 10.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.953 0.253 8.913 1.00 0.00 H new ATOM 591 N ARG A 36 -0.493 -2.380 3.639 1.00 0.00 N ATOM 592 CA ARG A 36 -1.146 -1.609 2.595 1.00 0.00 C ATOM 593 C ARG A 36 -1.909 -0.431 3.205 1.00 0.00 C ATOM 594 O ARG A 36 -2.526 -0.566 4.262 1.00 0.00 O ATOM 595 CB ARG A 36 -2.119 -2.478 1.795 1.00 0.00 C ATOM 596 CG ARG A 36 -1.377 -3.588 1.050 1.00 0.00 C ATOM 597 CD ARG A 36 -1.456 -4.910 1.816 1.00 0.00 C ATOM 598 NE ARG A 36 -2.838 -5.439 1.770 1.00 0.00 N ATOM 599 CZ ARG A 36 -3.143 -6.744 1.764 1.00 0.00 C ATOM 600 NH1 ARG A 36 -4.426 -7.131 1.721 1.00 0.00 N ATOM 601 NH2 ARG A 36 -2.166 -7.661 1.797 1.00 0.00 N ATOM 0 H ARG A 36 -1.021 -2.454 4.509 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.372 -1.238 1.923 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.857 -2.916 2.467 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.664 -1.859 1.083 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.806 -3.713 0.056 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.333 -3.305 0.913 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.766 -5.633 1.382 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.150 -4.759 2.851 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.606 -4.768 1.741 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.169 -6.432 1.693 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.659 -8.124 1.716 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.190 -7.366 1.827 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.398 -8.654 1.792 1.00 0.00 H new ATOM 614 N GLY A 37 -1.842 0.698 2.515 1.00 0.00 N ATOM 615 CA GLY A 37 -2.437 1.922 3.024 1.00 0.00 C ATOM 616 C GLY A 37 -2.468 3.005 1.943 1.00 0.00 C ATOM 617 O GLY A 37 -2.313 2.711 0.758 1.00 0.00 O ATOM 0 H GLY A 37 -1.385 0.791 1.608 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.450 1.721 3.372 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.869 2.277 3.884 1.00 0.00 H new ATOM 621 N CYS A 38 -2.672 4.236 2.389 1.00 0.00 N ATOM 622 CA CYS A 38 -2.742 5.363 1.474 1.00 0.00 C ATOM 623 C CYS A 38 -1.436 6.154 1.585 1.00 0.00 C ATOM 624 O CYS A 38 -0.763 6.105 2.613 1.00 0.00 O ATOM 625 CB CYS A 38 -3.965 6.240 1.748 1.00 0.00 C ATOM 626 SG CYS A 38 -5.552 5.334 1.839 1.00 0.00 S ATOM 0 H CYS A 38 -2.791 4.478 3.373 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.860 4.999 0.453 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.811 6.771 2.688 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.037 6.994 0.964 1.00 0.00 H new ATOM 631 N ILE A 39 -1.118 6.861 0.511 1.00 0.00 N ATOM 632 CA ILE A 39 -0.044 7.839 0.552 1.00 0.00 C ATOM 633 C ILE A 39 -0.217 8.827 -0.603 1.00 0.00 C ATOM 634 O ILE A 39 -0.931 8.546 -1.566 1.00 0.00 O ATOM 635 CB ILE A 39 1.341 7.173 0.466 1.00 0.00 C ATOM 636 CG1 ILE A 39 2.438 8.171 0.847 1.00 0.00 C ATOM 637 CG2 ILE A 39 1.581 6.622 -0.932 1.00 0.00 C ATOM 638 CD1 ILE A 39 3.722 7.521 1.307 1.00 0.00 C ATOM 0 H ILE A 39 -1.584 6.776 -0.392 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.098 8.362 1.507 1.00 0.00 H new ATOM 0 HB ILE A 39 1.370 6.343 1.172 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.651 8.807 -0.012 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.066 8.820 1.640 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.565 6.155 -0.975 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.817 5.881 -1.167 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.534 7.435 -1.657 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.450 8.292 1.559 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.525 6.907 2.186 1.00 0.00 H new ATOM 0 HD13 ILE A 39 4.119 6.894 0.508 1.00 0.00 H new ATOM 650 N ASP A 40 0.449 9.965 -0.471 1.00 0.00 N ATOM 651 CA ASP A 40 0.367 11.002 -1.487 1.00 0.00 C ATOM 652 C ASP A 40 1.459 10.773 -2.533 1.00 0.00 C ATOM 653 O ASP A 40 1.187 10.789 -3.732 1.00 0.00 O ATOM 654 CB ASP A 40 0.502 12.392 -0.859 1.00 0.00 C ATOM 655 CG ASP A 40 1.722 12.562 0.035 1.00 0.00 C ATOM 656 OD1 ASP A 40 2.347 11.577 0.350 1.00 0.00 O ATOM 657 OD2 ASP A 40 2.112 13.682 0.269 1.00 0.00 O ATOM 0 H ASP A 40 1.047 10.192 0.323 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.609 10.951 -1.970 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.544 13.135 -1.656 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -0.394 12.602 -0.274 1.00 0.00 H new ATOM 663 N VAL A 41 2.672 10.565 -2.041 1.00 0.00 N ATOM 664 CA VAL A 41 3.812 10.370 -2.920 1.00 0.00 C ATOM 665 C VAL A 41 4.345 8.946 -2.750 1.00 0.00 C ATOM 666 O VAL A 41 4.608 8.508 -1.631 1.00 0.00 O ATOM 667 CB VAL A 41 4.937 11.382 -2.633 1.00 0.00 C ATOM 668 CG1 VAL A 41 6.115 11.147 -3.568 1.00 0.00 C ATOM 669 CG2 VAL A 41 4.421 12.806 -2.777 1.00 0.00 C ATOM 0 H VAL A 41 2.890 10.527 -1.045 1.00 0.00 H new ATOM 0 HA VAL A 41 3.478 10.528 -3.945 1.00 0.00 H new ATOM 0 HB VAL A 41 5.276 11.239 -1.607 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.901 11.871 -3.352 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.500 10.138 -3.421 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.788 11.264 -4.601 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.229 13.508 -2.571 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.057 12.960 -3.793 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.607 12.971 -2.071 1.00 0.00 H new ATOM 679 N CYS A 42 4.486 8.263 -3.875 1.00 0.00 N ATOM 680 CA CYS A 42 4.858 6.858 -3.858 1.00 0.00 C ATOM 681 C CYS A 42 6.317 6.754 -3.405 1.00 0.00 C ATOM 682 O CYS A 42 7.203 7.348 -4.017 1.00 0.00 O ATOM 683 CB CYS A 42 4.633 6.196 -5.219 1.00 0.00 C ATOM 684 SG CYS A 42 4.893 4.385 -5.243 1.00 0.00 S ATOM 0 H CYS A 42 4.349 8.656 -4.806 1.00 0.00 H new ATOM 0 HA CYS A 42 4.221 6.318 -3.157 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.615 6.407 -5.546 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.303 6.655 -5.946 1.00 0.00 H new ATOM 689 N PRO A 43 6.524 5.974 -2.312 1.00 0.00 N ATOM 690 CA PRO A 43 7.854 5.805 -1.755 1.00 0.00 C ATOM 691 C PRO A 43 8.730 4.948 -2.670 1.00 0.00 C ATOM 692 O PRO A 43 8.263 3.960 -3.233 1.00 0.00 O ATOM 693 CB PRO A 43 7.606 5.139 -0.398 1.00 0.00 C ATOM 694 CG PRO A 43 6.302 4.436 -0.563 1.00 0.00 C ATOM 695 CD PRO A 43 5.497 5.302 -1.494 1.00 0.00 C ATOM 0 HA PRO A 43 8.395 6.746 -1.652 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.405 4.441 -0.146 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.562 5.876 0.404 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.443 3.438 -0.978 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.797 4.314 0.395 1.00 0.00 H new ATOM 0 HD2 PRO A 43 4.819 4.709 -2.108 1.00 0.00 H new ATOM 0 HD3 PRO A 43 4.886 6.020 -0.947 1.00 0.00 H new ATOM 703 N LYS A 44 9.984 5.357 -2.791 1.00 0.00 N ATOM 704 CA LYS A 44 10.923 4.651 -3.646 1.00 0.00 C ATOM 705 C LYS A 44 11.262 3.300 -3.015 1.00 0.00 C ATOM 706 O LYS A 44 11.133 3.126 -1.805 1.00 0.00 O ATOM 707 CB LYS A 44 12.189 5.480 -3.866 1.00 0.00 C ATOM 708 CG LYS A 44 11.972 6.764 -4.656 1.00 0.00 C ATOM 709 CD LYS A 44 13.273 7.531 -4.835 1.00 0.00 C ATOM 710 CE LYS A 44 13.065 8.791 -5.663 1.00 0.00 C ATOM 711 NZ LYS A 44 14.330 9.554 -5.843 1.00 0.00 N ATOM 0 H LYS A 44 10.372 6.169 -2.311 1.00 0.00 H new ATOM 0 HA LYS A 44 10.464 4.487 -4.621 1.00 0.00 H new ATOM 0 HB2 LYS A 44 12.616 5.733 -2.896 1.00 0.00 H new ATOM 0 HB3 LYS A 44 12.924 4.867 -4.388 1.00 0.00 H new ATOM 0 HG2 LYS A 44 11.551 6.525 -5.633 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.245 7.392 -4.140 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.677 7.798 -3.859 1.00 0.00 H new ATOM 0 HD3 LYS A 44 14.010 6.892 -5.321 1.00 0.00 H new ATOM 0 HE2 LYS A 44 12.662 8.521 -6.639 1.00 0.00 H new ATOM 0 HE3 LYS A 44 12.324 9.426 -5.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 14.144 10.404 -6.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 14.702 9.834 -4.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 15.029 8.957 -6.330 1.00 0.00 H new ATOM 724 N ASN A 45 11.691 2.377 -3.865 1.00 0.00 N ATOM 725 CA ASN A 45 11.923 1.011 -3.430 1.00 0.00 C ATOM 726 C ASN A 45 13.213 0.954 -2.608 1.00 0.00 C ATOM 727 O ASN A 45 14.177 1.659 -2.909 1.00 0.00 O ATOM 728 CB ASN A 45 11.986 0.049 -4.602 1.00 0.00 C ATOM 729 CG ASN A 45 10.674 -0.124 -5.314 1.00 0.00 C ATOM 730 OD1 ASN A 45 9.600 0.074 -4.735 1.00 0.00 O ATOM 731 ND2 ASN A 45 10.752 -0.569 -6.542 1.00 0.00 N ATOM 0 H ASN A 45 11.884 2.549 -4.852 1.00 0.00 H new ATOM 0 HA ASN A 45 11.083 0.699 -2.810 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.731 0.406 -5.313 1.00 0.00 H new ATOM 0 HB3 ASN A 45 12.326 -0.923 -4.245 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.901 -0.769 -7.067 1.00 0.00 H new ATOM 0 HD22 ASN A 45 11.664 -0.716 -6.974 1.00 0.00 H new ATOM 738 N SER A 46 13.191 0.109 -1.589 1.00 0.00 N ATOM 739 CA SER A 46 14.369 -0.098 -0.762 1.00 0.00 C ATOM 740 C SER A 46 14.939 -1.497 -1.006 1.00 0.00 C ATOM 741 O SER A 46 14.374 -2.278 -1.770 1.00 0.00 O ATOM 742 CB SER A 46 14.025 0.098 0.702 1.00 0.00 C ATOM 743 OG SER A 46 13.126 -0.871 1.166 1.00 0.00 O ATOM 0 H SER A 46 12.376 -0.441 -1.316 1.00 0.00 H new ATOM 0 HA SER A 46 15.128 0.636 -1.033 1.00 0.00 H new ATOM 0 HB2 SER A 46 14.938 0.060 1.297 1.00 0.00 H new ATOM 0 HB3 SER A 46 13.594 1.089 0.843 1.00 0.00 H new ATOM 0 HG SER A 46 12.689 -1.304 0.403 1.00 0.00 H new ATOM 749 N LEU A 47 16.051 -1.771 -0.341 1.00 0.00 N ATOM 750 CA LEU A 47 16.732 -3.043 -0.511 1.00 0.00 C ATOM 751 C LEU A 47 15.975 -4.128 0.257 1.00 0.00 C ATOM 752 O LEU A 47 16.038 -5.304 -0.098 1.00 0.00 O ATOM 753 CB LEU A 47 18.187 -2.945 -0.034 1.00 0.00 C ATOM 754 CG LEU A 47 19.070 -1.972 -0.826 1.00 0.00 C ATOM 755 CD1 LEU A 47 20.443 -1.868 -0.178 1.00 0.00 C ATOM 756 CD2 LEU A 47 19.185 -2.446 -2.266 1.00 0.00 C ATOM 0 H LEU A 47 16.498 -1.133 0.317 1.00 0.00 H new ATOM 0 HA LEU A 47 16.749 -3.305 -1.569 1.00 0.00 H new ATOM 0 HB2 LEU A 47 18.190 -2.643 1.013 1.00 0.00 H new ATOM 0 HB3 LEU A 47 18.635 -3.937 -0.080 1.00 0.00 H new ATOM 0 HG LEU A 47 18.616 -0.981 -0.820 1.00 0.00 H new ATOM 0 HD11 LEU A 47 21.063 -1.175 -0.747 1.00 0.00 H new ATOM 0 HD12 LEU A 47 20.336 -1.504 0.844 1.00 0.00 H new ATOM 0 HD13 LEU A 47 20.915 -2.850 -0.166 1.00 0.00 H new ATOM 0 HD21 LEU A 47 19.812 -1.754 -2.828 1.00 0.00 H new ATOM 0 HD22 LEU A 47 19.632 -3.440 -2.287 1.00 0.00 H new ATOM 0 HD23 LEU A 47 18.193 -2.484 -2.717 1.00 0.00 H new ATOM 768 N LEU A 48 15.278 -3.695 1.296 1.00 0.00 N ATOM 769 CA LEU A 48 14.650 -4.627 2.219 1.00 0.00 C ATOM 770 C LEU A 48 13.192 -4.836 1.811 1.00 0.00 C ATOM 771 O LEU A 48 12.729 -5.972 1.711 1.00 0.00 O ATOM 772 CB LEU A 48 14.749 -4.110 3.659 1.00 0.00 C ATOM 773 CG LEU A 48 16.177 -3.944 4.197 1.00 0.00 C ATOM 774 CD1 LEU A 48 16.141 -3.350 5.598 1.00 0.00 C ATOM 775 CD2 LEU A 48 16.879 -5.293 4.201 1.00 0.00 C ATOM 0 H LEU A 48 15.133 -2.711 1.520 1.00 0.00 H new ATOM 0 HA LEU A 48 15.170 -5.584 2.176 1.00 0.00 H new ATOM 0 HB2 LEU A 48 14.241 -3.147 3.718 1.00 0.00 H new ATOM 0 HB3 LEU A 48 14.209 -4.796 4.312 1.00 0.00 H new ATOM 0 HG LEU A 48 16.732 -3.262 3.552 1.00 0.00 H new ATOM 0 HD11 LEU A 48 17.159 -3.236 5.971 1.00 0.00 H new ATOM 0 HD12 LEU A 48 15.654 -2.375 5.567 1.00 0.00 H new ATOM 0 HD13 LEU A 48 15.584 -4.013 6.260 1.00 0.00 H new ATOM 0 HD21 LEU A 48 17.893 -5.174 4.583 1.00 0.00 H new ATOM 0 HD22 LEU A 48 16.330 -5.987 4.838 1.00 0.00 H new ATOM 0 HD23 LEU A 48 16.918 -5.686 3.185 1.00 0.00 H new ATOM 787 N VAL A 49 12.507 -3.724 1.590 1.00 0.00 N ATOM 788 CA VAL A 49 11.086 -3.767 1.290 1.00 0.00 C ATOM 789 C VAL A 49 10.828 -3.055 -0.040 1.00 0.00 C ATOM 790 O VAL A 49 11.486 -2.065 -0.354 1.00 0.00 O ATOM 791 CB VAL A 49 10.242 -3.116 2.401 1.00 0.00 C ATOM 792 CG1 VAL A 49 10.356 -3.914 3.692 1.00 0.00 C ATOM 793 CG2 VAL A 49 10.678 -1.677 2.626 1.00 0.00 C ATOM 0 H VAL A 49 12.910 -2.787 1.613 1.00 0.00 H new ATOM 0 HA VAL A 49 10.788 -4.813 1.223 1.00 0.00 H new ATOM 0 HB VAL A 49 9.198 -3.115 2.086 1.00 0.00 H new ATOM 0 HG11 VAL A 49 9.753 -3.440 4.467 1.00 0.00 H new ATOM 0 HG12 VAL A 49 9.998 -4.930 3.525 1.00 0.00 H new ATOM 0 HG13 VAL A 49 11.398 -3.944 4.010 1.00 0.00 H new ATOM 0 HG21 VAL A 49 10.071 -1.232 3.414 1.00 0.00 H new ATOM 0 HG22 VAL A 49 11.727 -1.657 2.920 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.549 -1.109 1.705 1.00 0.00 H new ATOM 803 N LYS A 50 9.870 -3.587 -0.784 1.00 0.00 N ATOM 804 CA LYS A 50 9.511 -3.007 -2.068 1.00 0.00 C ATOM 805 C LYS A 50 8.172 -2.279 -1.937 1.00 0.00 C ATOM 806 O LYS A 50 7.298 -2.710 -1.187 1.00 0.00 O ATOM 807 CB LYS A 50 9.437 -4.084 -3.152 1.00 0.00 C ATOM 808 CG LYS A 50 9.035 -3.567 -4.526 1.00 0.00 C ATOM 809 CD LYS A 50 8.953 -4.697 -5.541 1.00 0.00 C ATOM 810 CE LYS A 50 8.518 -4.187 -6.907 1.00 0.00 C ATOM 811 NZ LYS A 50 8.338 -5.295 -7.884 1.00 0.00 N ATOM 0 H LYS A 50 9.331 -4.413 -0.523 1.00 0.00 H new ATOM 0 HA LYS A 50 10.281 -2.294 -2.364 1.00 0.00 H new ATOM 0 HB2 LYS A 50 10.409 -4.571 -3.231 1.00 0.00 H new ATOM 0 HB3 LYS A 50 8.723 -4.847 -2.841 1.00 0.00 H new ATOM 0 HG2 LYS A 50 8.070 -3.065 -4.460 1.00 0.00 H new ATOM 0 HG3 LYS A 50 9.758 -2.825 -4.863 1.00 0.00 H new ATOM 0 HD2 LYS A 50 9.925 -5.183 -5.625 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.248 -5.451 -5.191 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.583 -3.636 -6.807 1.00 0.00 H new ATOM 0 HE3 LYS A 50 9.262 -3.486 -7.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 8.042 -4.904 -8.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.237 -5.806 -7.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.610 -5.950 -7.535 1.00 0.00 H new ATOM 824 N TYR A 51 8.053 -1.188 -2.679 1.00 0.00 N ATOM 825 CA TYR A 51 6.849 -0.377 -2.629 1.00 0.00 C ATOM 826 C TYR A 51 6.135 -0.370 -3.982 1.00 0.00 C ATOM 827 O TYR A 51 6.742 -0.071 -5.009 1.00 0.00 O ATOM 828 CB TYR A 51 7.189 1.053 -2.202 1.00 0.00 C ATOM 829 CG TYR A 51 7.767 1.154 -0.808 1.00 0.00 C ATOM 830 CD1 TYR A 51 9.138 1.151 -0.603 1.00 0.00 C ATOM 831 CD2 TYR A 51 6.937 1.257 0.300 1.00 0.00 C ATOM 832 CE1 TYR A 51 9.671 1.243 0.670 1.00 0.00 C ATOM 833 CE2 TYR A 51 7.459 1.350 1.575 1.00 0.00 C ATOM 834 CZ TYR A 51 8.826 1.344 1.757 1.00 0.00 C ATOM 835 OH TYR A 51 9.352 1.437 3.025 1.00 0.00 O ATOM 0 H TYR A 51 8.771 -0.847 -3.318 1.00 0.00 H new ATOM 0 HA TYR A 51 6.176 -0.815 -1.892 1.00 0.00 H new ATOM 0 HB2 TYR A 51 7.901 1.474 -2.912 1.00 0.00 H new ATOM 0 HB3 TYR A 51 6.287 1.662 -2.256 1.00 0.00 H new ATOM 0 HD1 TYR A 51 9.801 1.076 -1.452 1.00 0.00 H new ATOM 0 HD2 TYR A 51 5.866 1.265 0.163 1.00 0.00 H new ATOM 0 HE1 TYR A 51 10.742 1.236 0.813 1.00 0.00 H new ATOM 0 HE2 TYR A 51 6.799 1.427 2.427 1.00 0.00 H new ATOM 0 HH TYR A 51 8.624 1.502 3.677 1.00 0.00 H new ATOM 845 N VAL A 52 4.854 -0.704 -3.940 1.00 0.00 N ATOM 846 CA VAL A 52 4.019 -0.625 -5.128 1.00 0.00 C ATOM 847 C VAL A 52 2.816 0.274 -4.840 1.00 0.00 C ATOM 848 O VAL A 52 2.117 0.082 -3.845 1.00 0.00 O ATOM 849 CB VAL A 52 3.533 -2.014 -5.583 1.00 0.00 C ATOM 850 CG1 VAL A 52 2.687 -1.896 -6.842 1.00 0.00 C ATOM 851 CG2 VAL A 52 4.716 -2.940 -5.823 1.00 0.00 C ATOM 0 H VAL A 52 4.373 -1.030 -3.102 1.00 0.00 H new ATOM 0 HA VAL A 52 4.620 -0.206 -5.935 1.00 0.00 H new ATOM 0 HB VAL A 52 2.917 -2.439 -4.791 1.00 0.00 H new ATOM 0 HG11 VAL A 52 2.352 -2.887 -7.149 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.820 -1.266 -6.640 1.00 0.00 H new ATOM 0 HG13 VAL A 52 3.282 -1.450 -7.639 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.354 -3.917 -6.144 1.00 0.00 H new ATOM 0 HG22 VAL A 52 5.357 -2.518 -6.597 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.286 -3.049 -4.900 1.00 0.00 H new ATOM 861 N CYS A 53 2.609 1.234 -5.728 1.00 0.00 N ATOM 862 CA CYS A 53 1.511 2.173 -5.576 1.00 0.00 C ATOM 863 C CYS A 53 0.615 2.072 -6.812 1.00 0.00 C ATOM 864 O CYS A 53 1.051 1.595 -7.859 1.00 0.00 O ATOM 865 CB CYS A 53 2.014 3.601 -5.349 1.00 0.00 C ATOM 866 SG CYS A 53 3.347 3.756 -4.106 1.00 0.00 S ATOM 0 H CYS A 53 3.184 1.382 -6.557 1.00 0.00 H new ATOM 0 HA CYS A 53 0.932 1.917 -4.689 1.00 0.00 H new ATOM 0 HB2 CYS A 53 2.373 4.000 -6.298 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.174 4.222 -5.039 1.00 0.00 H new ATOM 871 N CYS A 54 -0.616 2.530 -6.651 1.00 0.00 N ATOM 872 CA CYS A 54 -1.551 2.572 -7.763 1.00 0.00 C ATOM 873 C CYS A 54 -2.619 3.625 -7.455 1.00 0.00 C ATOM 874 O CYS A 54 -2.941 3.865 -6.292 1.00 0.00 O ATOM 875 CB CYS A 54 -2.168 1.198 -8.034 1.00 0.00 C ATOM 876 SG CYS A 54 -2.740 0.304 -6.544 1.00 0.00 S ATOM 0 H CYS A 54 -0.989 2.876 -5.767 1.00 0.00 H new ATOM 0 HA CYS A 54 -1.022 2.848 -8.675 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -3.012 1.322 -8.712 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -1.433 0.581 -8.550 1.00 0.00 H new ATOM 881 N ASN A 55 -3.136 4.224 -8.516 1.00 0.00 N ATOM 882 CA ASN A 55 -3.796 5.513 -8.401 1.00 0.00 C ATOM 883 C ASN A 55 -5.309 5.318 -8.503 1.00 0.00 C ATOM 884 O ASN A 55 -6.015 6.180 -9.024 1.00 0.00 O ATOM 885 CB ASN A 55 -3.304 6.494 -9.449 1.00 0.00 C ATOM 886 CG ASN A 55 -3.566 6.052 -10.862 1.00 0.00 C ATOM 887 OD1 ASN A 55 -3.962 4.908 -11.113 1.00 0.00 O ATOM 888 ND2 ASN A 55 -3.270 6.925 -11.790 1.00 0.00 N ATOM 0 H ASN A 55 -3.111 3.840 -9.461 1.00 0.00 H new ATOM 0 HA ASN A 55 -3.551 5.941 -7.429 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -3.784 7.459 -9.285 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -2.233 6.645 -9.318 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -3.362 6.674 -12.774 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -2.947 7.857 -11.529 1.00 0.00 H new ATOM 895 N THR A 56 -5.763 4.180 -7.999 1.00 0.00 N ATOM 896 CA THR A 56 -7.188 3.914 -7.918 1.00 0.00 C ATOM 897 C THR A 56 -7.543 3.324 -6.551 1.00 0.00 C ATOM 898 O THR A 56 -6.656 2.979 -5.771 1.00 0.00 O ATOM 899 CB THR A 56 -7.650 2.951 -9.027 1.00 0.00 C ATOM 900 OG1 THR A 56 -6.894 1.735 -8.952 1.00 0.00 O ATOM 901 CG2 THR A 56 -7.453 3.582 -10.397 1.00 0.00 C ATOM 0 H THR A 56 -5.168 3.432 -7.643 1.00 0.00 H new ATOM 0 HA THR A 56 -7.704 4.865 -8.052 1.00 0.00 H new ATOM 0 HB THR A 56 -8.710 2.738 -8.885 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.190 1.122 -9.657 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.785 2.887 -11.169 1.00 0.00 H new ATOM 0 HG22 THR A 56 -8.035 4.501 -10.461 1.00 0.00 H new ATOM 0 HG23 THR A 56 -6.397 3.810 -10.544 1.00 0.00 H new ATOM 909 N ASP A 57 -8.841 3.224 -6.303 1.00 0.00 N ATOM 910 CA ASP A 57 -9.325 2.838 -4.989 1.00 0.00 C ATOM 911 C ASP A 57 -9.241 1.317 -4.845 1.00 0.00 C ATOM 912 O ASP A 57 -9.547 0.584 -5.784 1.00 0.00 O ATOM 913 CB ASP A 57 -10.760 3.325 -4.772 1.00 0.00 C ATOM 914 CG ASP A 57 -10.892 4.831 -4.592 1.00 0.00 C ATOM 915 OD1 ASP A 57 -10.248 5.366 -3.720 1.00 0.00 O ATOM 916 OD2 ASP A 57 -11.510 5.456 -5.422 1.00 0.00 O ATOM 0 H ASP A 57 -9.573 3.404 -6.991 1.00 0.00 H new ATOM 0 HA ASP A 57 -8.700 3.305 -4.228 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -11.368 3.018 -5.623 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -11.170 2.829 -3.892 1.00 0.00 H new ATOM 922 N ARG A 58 -8.826 0.888 -3.662 1.00 0.00 N ATOM 923 CA ARG A 58 -8.836 -0.527 -3.333 1.00 0.00 C ATOM 924 C ARG A 58 -8.090 -1.326 -4.404 1.00 0.00 C ATOM 925 O ARG A 58 -8.473 -2.451 -4.724 1.00 0.00 O ATOM 926 CB ARG A 58 -10.246 -1.056 -3.110 1.00 0.00 C ATOM 927 CG ARG A 58 -11.021 -0.364 -2.000 1.00 0.00 C ATOM 928 CD ARG A 58 -12.282 -1.046 -1.615 1.00 0.00 C ATOM 929 NE ARG A 58 -12.097 -2.341 -0.980 1.00 0.00 N ATOM 930 CZ ARG A 58 -13.073 -3.253 -0.801 1.00 0.00 C ATOM 931 NH1 ARG A 58 -14.309 -3.002 -1.172 1.00 0.00 N ATOM 932 NH2 ARG A 58 -12.760 -4.397 -0.220 1.00 0.00 N ATOM 0 H ARG A 58 -8.481 1.496 -2.919 1.00 0.00 H new ATOM 0 HA ARG A 58 -8.312 -0.654 -2.386 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -10.806 -0.958 -4.040 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -10.187 -2.121 -2.883 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -10.381 -0.286 -1.121 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -11.254 0.653 -2.316 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -12.838 -0.399 -0.937 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -12.896 -1.177 -2.506 1.00 0.00 H new ATOM 0 HE ARG A 58 -11.162 -2.576 -0.646 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -14.540 -2.107 -1.602 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -15.036 -3.703 -1.030 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -11.801 -4.571 0.080 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -13.478 -5.106 -0.071 1.00 0.00 H new ATOM 945 N CYS A 59 -7.037 -0.714 -4.927 1.00 0.00 N ATOM 946 CA CYS A 59 -6.281 -1.319 -6.010 1.00 0.00 C ATOM 947 C CYS A 59 -5.192 -2.204 -5.401 1.00 0.00 C ATOM 948 O CYS A 59 -4.801 -3.208 -5.992 1.00 0.00 O ATOM 949 CB CYS A 59 -5.700 -0.264 -6.952 1.00 0.00 C ATOM 950 SG CYS A 59 -4.609 0.965 -6.147 1.00 0.00 S ATOM 0 H CYS A 59 -6.690 0.195 -4.620 1.00 0.00 H new ATOM 0 HA CYS A 59 -6.944 -1.931 -6.622 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -5.138 -0.769 -7.738 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -6.522 0.263 -7.436 1.00 0.00 H new ATOM 955 N ASN A 60 -4.734 -1.798 -4.227 1.00 0.00 N ATOM 956 CA ASN A 60 -3.687 -2.533 -3.537 1.00 0.00 C ATOM 957 C ASN A 60 -4.324 -3.544 -2.581 1.00 0.00 C ATOM 958 O ASN A 60 -5.540 -3.547 -2.396 1.00 0.00 O ATOM 959 CB ASN A 60 -2.806 -1.592 -2.711 1.00 0.00 C ATOM 960 CG ASN A 60 -3.598 -0.964 -1.564 1.00 0.00 C ATOM 961 OD1 ASN A 60 -4.792 -1.172 -1.412 1.00 0.00 O ATOM 962 ND2 ASN A 60 -2.872 -0.186 -0.766 1.00 0.00 N ATOM 963 OXT ASN A 60 -3.636 -4.342 -2.008 1.00 0.00 O ATOM 0 H ASN A 60 -5.068 -0.969 -3.735 1.00 0.00 H new ATOM 0 HA ASN A 60 -3.076 -3.034 -4.288 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -1.955 -2.143 -2.311 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -2.405 -0.808 -3.353 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -3.310 0.279 0.029 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -1.877 -0.054 -0.949 1.00 0.00 H new TER 970 ASN A 60