USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 406 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 12 LYS NZ :NH3+ 170:sc= -0.326 (180deg=0) USER MOD Set 1.2: A 52 SER OG : rot -160:sc= 0 USER MOD Set 1.3: A 54 SER OG : rot 34:sc= -1.31! USER MOD Set 1.4: A 57 ASN : amide:sc= -4.17! C(o=-5.8!,f=-17!) USER MOD Single : A 1 LYS N :NH3+ 168:sc= 0.599 (180deg=0.421) USER MOD Single : A 1 LYS NZ :NH3+ 155:sc= -2.03 (180deg=-3.41!) USER MOD Single : A 4 TYR OH : rot 10:sc= 1.49 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.205 K(o=0.21,f=-4.3!) USER MOD Single : A 19 ASN : amide:sc= -3.78! C(o=-3.8!,f=-8.9!) USER MOD Single : A 20 TYR OH : rot 130:sc= -3.29! USER MOD Single : A 23 ASN : amide:sc= -0.155 K(o=-0.15,f=-2.4!) USER MOD Single : A 24 GLN : amide:sc= -0.579 K(o=-0.58,f=-1.6) USER MOD Single : A 26 LYS NZ :NH3+ -121:sc=-0.00169 (180deg=-0.113) USER MOD Single : A 27 MET CE :methyl -172:sc= 0 (180deg=-0.0501) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 HIS : no HE2:sc= -0.453 K(o=-0.45,f=-2.3) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl -178:sc= 0 (180deg=-0.0012) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN :FLIP amide:sc= -0.425 F(o=-1.1,f=-0.42) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 THR OG1 : rot -61:sc= 0.206 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -4.131 10.510 -4.439 1.00 0.00 N ATOM 2 CA LYS A 1 -2.981 9.828 -5.100 1.00 0.00 C ATOM 3 C LYS A 1 -2.977 8.335 -4.762 1.00 0.00 C ATOM 4 O LYS A 1 -3.422 7.924 -3.709 1.00 0.00 O ATOM 5 CB LYS A 1 -1.732 10.513 -4.533 1.00 0.00 C ATOM 6 CG LYS A 1 -1.533 10.111 -3.065 1.00 0.00 C ATOM 7 CD LYS A 1 -0.074 10.348 -2.666 1.00 0.00 C ATOM 8 CE LYS A 1 0.392 9.226 -1.735 1.00 0.00 C ATOM 9 NZ LYS A 1 1.083 9.921 -0.613 1.00 0.00 N ATOM 0 H1 LYS A 1 -4.009 11.541 -4.507 1.00 0.00 H new ATOM 0 H2 LYS A 1 -5.016 10.234 -4.911 1.00 0.00 H new ATOM 0 H3 LYS A 1 -4.171 10.231 -3.438 1.00 0.00 H new ATOM 0 HA LYS A 1 -3.030 9.903 -6.186 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -0.856 10.232 -5.118 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -1.834 11.595 -4.612 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -2.196 10.693 -2.424 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -1.794 9.062 -2.925 1.00 0.00 H new ATOM 0 HD2 LYS A 1 0.556 10.382 -3.555 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.025 11.312 -2.168 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -0.451 8.636 -1.375 1.00 0.00 H new ATOM 0 HE3 LYS A 1 1.065 8.540 -2.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 1.056 9.321 0.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 2.072 10.105 -0.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 0.604 10.823 -0.415 1.00 0.00 H new ATOM 25 N ASP A 2 -2.466 7.522 -5.645 1.00 0.00 N ATOM 26 CA ASP A 2 -2.416 6.055 -5.375 1.00 0.00 C ATOM 27 C ASP A 2 -0.986 5.663 -5.003 1.00 0.00 C ATOM 28 O ASP A 2 -0.035 6.164 -5.568 1.00 0.00 O ATOM 29 CB ASP A 2 -2.835 5.386 -6.689 1.00 0.00 C ATOM 30 CG ASP A 2 -3.983 6.174 -7.327 1.00 0.00 C ATOM 31 OD1 ASP A 2 -4.795 6.703 -6.586 1.00 0.00 O ATOM 32 OD2 ASP A 2 -4.030 6.235 -8.544 1.00 0.00 O ATOM 0 H ASP A 2 -2.080 7.810 -6.544 1.00 0.00 H new ATOM 0 HA ASP A 2 -3.066 5.755 -4.553 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -1.987 5.343 -7.373 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.147 4.358 -6.502 1.00 0.00 H new ATOM 37 N GLY A 3 -0.812 4.785 -4.054 1.00 0.00 N ATOM 38 CA GLY A 3 0.576 4.401 -3.669 1.00 0.00 C ATOM 39 C GLY A 3 0.560 3.153 -2.786 1.00 0.00 C ATOM 40 O GLY A 3 -0.469 2.548 -2.559 1.00 0.00 O ATOM 0 H GLY A 3 -1.558 4.322 -3.535 1.00 0.00 H new ATOM 0 HA2 GLY A 3 1.169 4.213 -4.564 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.053 5.224 -3.137 1.00 0.00 H new ATOM 44 N TYR A 4 1.703 2.765 -2.286 1.00 0.00 N ATOM 45 CA TYR A 4 1.772 1.556 -1.416 1.00 0.00 C ATOM 46 C TYR A 4 1.908 1.969 0.049 1.00 0.00 C ATOM 47 O TYR A 4 2.841 2.656 0.415 1.00 0.00 O ATOM 48 CB TYR A 4 3.033 0.815 -1.862 1.00 0.00 C ATOM 49 CG TYR A 4 2.878 0.342 -3.286 1.00 0.00 C ATOM 50 CD1 TYR A 4 2.282 -0.897 -3.552 1.00 0.00 C ATOM 51 CD2 TYR A 4 3.341 1.138 -4.340 1.00 0.00 C ATOM 52 CE1 TYR A 4 2.148 -1.339 -4.874 1.00 0.00 C ATOM 53 CE2 TYR A 4 3.206 0.697 -5.661 1.00 0.00 C ATOM 54 CZ TYR A 4 2.610 -0.542 -5.928 1.00 0.00 C ATOM 55 OH TYR A 4 2.480 -0.979 -7.230 1.00 0.00 O ATOM 0 H TYR A 4 2.594 3.235 -2.444 1.00 0.00 H new ATOM 0 HA TYR A 4 0.877 0.940 -1.502 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.899 1.472 -1.781 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.216 -0.036 -1.206 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.926 -1.511 -2.738 1.00 0.00 H new ATOM 0 HD2 TYR A 4 3.802 2.092 -4.134 1.00 0.00 H new ATOM 0 HE1 TYR A 4 1.688 -2.294 -5.080 1.00 0.00 H new ATOM 0 HE2 TYR A 4 3.561 1.312 -6.475 1.00 0.00 H new ATOM 0 HH TYR A 4 1.906 -1.773 -7.253 1.00 0.00 H new ATOM 65 N PRO A 5 0.978 1.527 0.848 1.00 0.00 N ATOM 66 CA PRO A 5 1.013 1.852 2.291 1.00 0.00 C ATOM 67 C PRO A 5 2.136 1.071 2.974 1.00 0.00 C ATOM 68 O PRO A 5 2.348 -0.098 2.707 1.00 0.00 O ATOM 69 CB PRO A 5 -0.350 1.401 2.796 1.00 0.00 C ATOM 70 CG PRO A 5 -0.792 0.350 1.828 1.00 0.00 C ATOM 71 CD PRO A 5 -0.174 0.692 0.495 1.00 0.00 C ATOM 0 HA PRO A 5 1.203 2.906 2.493 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.284 1.003 3.808 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.055 2.232 2.826 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.473 -0.638 2.159 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.879 0.326 1.754 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.132 -0.204 -0.046 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.875 1.227 -0.145 1.00 0.00 H new ATOM 79 N VAL A 6 2.857 1.706 3.850 1.00 0.00 N ATOM 80 CA VAL A 6 3.969 0.999 4.548 1.00 0.00 C ATOM 81 C VAL A 6 3.612 0.749 6.009 1.00 0.00 C ATOM 82 O VAL A 6 2.594 1.195 6.501 1.00 0.00 O ATOM 83 CB VAL A 6 5.182 1.927 4.451 1.00 0.00 C ATOM 84 CG1 VAL A 6 5.477 2.230 2.985 1.00 0.00 C ATOM 85 CG2 VAL A 6 4.902 3.236 5.196 1.00 0.00 C ATOM 0 H VAL A 6 2.727 2.682 4.115 1.00 0.00 H new ATOM 0 HA VAL A 6 4.167 0.027 4.096 1.00 0.00 H new ATOM 0 HB VAL A 6 6.043 1.435 4.904 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.341 2.891 2.917 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.689 1.300 2.457 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.612 2.715 2.533 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.771 3.890 5.122 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.037 3.729 4.752 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.698 3.021 6.245 1.00 0.00 H new ATOM 95 N ASP A 7 4.451 0.039 6.704 1.00 0.00 N ATOM 96 CA ASP A 7 4.178 -0.247 8.140 1.00 0.00 C ATOM 97 C ASP A 7 5.130 0.564 9.018 1.00 0.00 C ATOM 98 O ASP A 7 5.961 1.303 8.530 1.00 0.00 O ATOM 99 CB ASP A 7 4.442 -1.743 8.302 1.00 0.00 C ATOM 100 CG ASP A 7 5.919 -2.031 8.029 1.00 0.00 C ATOM 101 OD1 ASP A 7 6.618 -1.113 7.634 1.00 0.00 O ATOM 102 OD2 ASP A 7 6.327 -3.165 8.222 1.00 0.00 O ATOM 0 H ASP A 7 5.317 -0.358 6.340 1.00 0.00 H new ATOM 0 HA ASP A 7 3.163 0.019 8.434 1.00 0.00 H new ATOM 0 HB2 ASP A 7 4.178 -2.063 9.310 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.816 -2.311 7.613 1.00 0.00 H new ATOM 107 N SER A 8 5.020 0.433 10.310 1.00 0.00 N ATOM 108 CA SER A 8 5.927 1.198 11.211 1.00 0.00 C ATOM 109 C SER A 8 7.380 1.016 10.766 1.00 0.00 C ATOM 110 O SER A 8 8.239 1.821 11.068 1.00 0.00 O ATOM 111 CB SER A 8 5.710 0.592 12.597 1.00 0.00 C ATOM 112 OG SER A 8 6.017 -0.795 12.555 1.00 0.00 O ATOM 0 H SER A 8 4.344 -0.169 10.780 1.00 0.00 H new ATOM 0 HA SER A 8 5.720 2.268 11.199 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.342 1.094 13.329 1.00 0.00 H new ATOM 0 HB3 SER A 8 4.677 0.738 12.913 1.00 0.00 H new ATOM 0 HG SER A 8 5.881 -1.187 13.443 1.00 0.00 H new ATOM 118 N LYS A 9 7.660 -0.040 10.052 1.00 0.00 N ATOM 119 CA LYS A 9 9.057 -0.282 9.587 1.00 0.00 C ATOM 120 C LYS A 9 9.354 0.546 8.335 1.00 0.00 C ATOM 121 O LYS A 9 10.489 0.875 8.051 1.00 0.00 O ATOM 122 CB LYS A 9 9.112 -1.775 9.261 1.00 0.00 C ATOM 123 CG LYS A 9 10.445 -2.098 8.586 1.00 0.00 C ATOM 124 CD LYS A 9 10.513 -3.594 8.274 1.00 0.00 C ATOM 125 CE LYS A 9 11.391 -4.295 9.314 1.00 0.00 C ATOM 126 NZ LYS A 9 11.553 -5.691 8.813 1.00 0.00 N ATOM 0 H LYS A 9 6.981 -0.747 9.770 1.00 0.00 H new ATOM 0 HA LYS A 9 9.794 0.003 10.338 1.00 0.00 H new ATOM 0 HB2 LYS A 9 9.002 -2.362 10.173 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.285 -2.046 8.605 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.549 -1.520 7.668 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.272 -1.814 9.237 1.00 0.00 H new ATOM 0 HD2 LYS A 9 9.511 -4.023 8.280 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.920 -3.749 7.275 1.00 0.00 H new ATOM 0 HE2 LYS A 9 12.356 -3.798 9.414 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.922 -4.282 10.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 12.144 -6.231 9.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 10.619 -6.142 8.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 12.008 -5.674 7.878 1.00 0.00 H new ATOM 140 N GLY A 10 8.345 0.881 7.579 1.00 0.00 N ATOM 141 CA GLY A 10 8.573 1.681 6.344 1.00 0.00 C ATOM 142 C GLY A 10 8.561 0.752 5.128 1.00 0.00 C ATOM 143 O GLY A 10 8.805 1.170 4.013 1.00 0.00 O ATOM 0 H GLY A 10 7.372 0.635 7.764 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.799 2.442 6.242 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.527 2.204 6.407 1.00 0.00 H new ATOM 147 N CYS A 11 8.275 -0.505 5.333 1.00 0.00 N ATOM 148 CA CYS A 11 8.244 -1.459 4.189 1.00 0.00 C ATOM 149 C CYS A 11 6.803 -1.681 3.728 1.00 0.00 C ATOM 150 O CYS A 11 5.880 -1.687 4.520 1.00 0.00 O ATOM 151 CB CYS A 11 8.835 -2.757 4.739 1.00 0.00 C ATOM 152 SG CYS A 11 10.618 -2.553 4.977 1.00 0.00 S ATOM 0 H CYS A 11 8.062 -0.912 6.244 1.00 0.00 H new ATOM 0 HA CYS A 11 8.801 -1.090 3.328 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.358 -3.015 5.685 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.641 -3.579 4.050 1.00 0.00 H new ATOM 157 N LYS A 12 6.602 -1.861 2.454 1.00 0.00 N ATOM 158 CA LYS A 12 5.221 -2.082 1.940 1.00 0.00 C ATOM 159 C LYS A 12 4.572 -3.265 2.663 1.00 0.00 C ATOM 160 O LYS A 12 5.223 -4.235 2.995 1.00 0.00 O ATOM 161 CB LYS A 12 5.399 -2.392 0.455 1.00 0.00 C ATOM 162 CG LYS A 12 6.295 -1.328 -0.180 1.00 0.00 C ATOM 163 CD LYS A 12 5.857 -1.087 -1.625 1.00 0.00 C ATOM 164 CE LYS A 12 6.839 -1.771 -2.578 1.00 0.00 C ATOM 165 NZ LYS A 12 7.866 -0.735 -2.876 1.00 0.00 N ATOM 0 H LYS A 12 7.335 -1.865 1.744 1.00 0.00 H new ATOM 0 HA LYS A 12 4.575 -1.219 2.102 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.842 -3.380 0.329 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.430 -2.412 -0.043 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.235 -0.400 0.389 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.336 -1.651 -0.154 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.851 -1.477 -1.781 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.819 -0.017 -1.831 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.288 -2.652 -2.118 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.340 -2.106 -3.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.662 -1.171 -3.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.446 0.011 -3.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.209 -0.320 -1.986 1.00 0.00 H new ATOM 179 N LEU A 13 3.292 -3.193 2.907 1.00 0.00 N ATOM 180 CA LEU A 13 2.605 -4.316 3.608 1.00 0.00 C ATOM 181 C LEU A 13 2.318 -5.452 2.622 1.00 0.00 C ATOM 182 O LEU A 13 1.850 -5.230 1.523 1.00 0.00 O ATOM 183 CB LEU A 13 1.301 -3.712 4.135 1.00 0.00 C ATOM 184 CG LEU A 13 0.310 -4.830 4.467 1.00 0.00 C ATOM 185 CD1 LEU A 13 0.900 -5.736 5.549 1.00 0.00 C ATOM 186 CD2 LEU A 13 -0.998 -4.217 4.973 1.00 0.00 C ATOM 0 H LEU A 13 2.693 -2.408 2.652 1.00 0.00 H new ATOM 0 HA LEU A 13 3.209 -4.739 4.411 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.500 -3.114 5.024 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.872 -3.043 3.389 1.00 0.00 H new ATOM 0 HG LEU A 13 0.115 -5.418 3.570 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.192 -6.531 5.783 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.831 -6.174 5.189 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.098 -5.150 6.446 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.705 -5.012 5.210 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.801 -3.628 5.869 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.421 -3.574 4.201 1.00 0.00 H new ATOM 198 N SER A 14 2.594 -6.669 3.005 1.00 0.00 N ATOM 199 CA SER A 14 2.333 -7.815 2.086 1.00 0.00 C ATOM 200 C SER A 14 0.826 -8.037 1.943 1.00 0.00 C ATOM 201 O SER A 14 0.080 -7.930 2.896 1.00 0.00 O ATOM 202 CB SER A 14 2.994 -9.020 2.754 1.00 0.00 C ATOM 203 OG SER A 14 4.406 -8.899 2.649 1.00 0.00 O ATOM 0 H SER A 14 2.988 -6.920 3.912 1.00 0.00 H new ATOM 0 HA SER A 14 2.727 -7.642 1.084 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.699 -9.077 3.802 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.660 -9.942 2.279 1.00 0.00 H new ATOM 0 HG SER A 14 4.833 -9.670 3.078 1.00 0.00 H new ATOM 209 N CYS A 15 0.371 -8.340 0.759 1.00 0.00 N ATOM 210 CA CYS A 15 -1.090 -8.562 0.562 1.00 0.00 C ATOM 211 C CYS A 15 -1.347 -9.953 -0.023 1.00 0.00 C ATOM 212 O CYS A 15 -0.599 -10.442 -0.847 1.00 0.00 O ATOM 213 CB CYS A 15 -1.526 -7.478 -0.423 1.00 0.00 C ATOM 214 SG CYS A 15 -0.541 -7.601 -1.937 1.00 0.00 S ATOM 0 H CYS A 15 0.945 -8.443 -0.078 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.642 -8.509 1.500 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.585 -7.589 -0.656 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.400 -6.493 0.026 1.00 0.00 H new ATOM 219 N VAL A 16 -2.407 -10.590 0.394 1.00 0.00 N ATOM 220 CA VAL A 16 -2.724 -11.946 -0.139 1.00 0.00 C ATOM 221 C VAL A 16 -4.132 -11.953 -0.742 1.00 0.00 C ATOM 222 O VAL A 16 -4.429 -12.712 -1.644 1.00 0.00 O ATOM 223 CB VAL A 16 -2.649 -12.882 1.069 1.00 0.00 C ATOM 224 CG1 VAL A 16 -3.686 -12.463 2.112 1.00 0.00 C ATOM 225 CG2 VAL A 16 -2.936 -14.316 0.616 1.00 0.00 C ATOM 0 H VAL A 16 -3.068 -10.230 1.082 1.00 0.00 H new ATOM 0 HA VAL A 16 -2.036 -12.253 -0.927 1.00 0.00 H new ATOM 0 HB VAL A 16 -1.653 -12.827 1.508 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.629 -13.132 2.971 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.486 -11.441 2.434 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.683 -12.517 1.675 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.883 -14.986 1.474 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.932 -14.366 0.177 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -2.197 -14.618 -0.126 1.00 0.00 H new ATOM 235 N ALA A 17 -4.998 -11.106 -0.255 1.00 0.00 N ATOM 236 CA ALA A 17 -6.385 -11.051 -0.801 1.00 0.00 C ATOM 237 C ALA A 17 -6.734 -9.610 -1.183 1.00 0.00 C ATOM 238 O ALA A 17 -6.255 -8.668 -0.583 1.00 0.00 O ATOM 239 CB ALA A 17 -7.283 -11.536 0.337 1.00 0.00 C ATOM 0 H ALA A 17 -4.804 -10.448 0.500 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.504 -11.661 -1.696 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.323 -11.524 0.010 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.002 -12.552 0.615 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.165 -10.879 1.199 1.00 0.00 H new ATOM 245 N ASN A 18 -7.560 -9.427 -2.175 1.00 0.00 N ATOM 246 CA ASN A 18 -7.927 -8.041 -2.583 1.00 0.00 C ATOM 247 C ASN A 18 -8.840 -7.406 -1.530 1.00 0.00 C ATOM 248 O ASN A 18 -8.907 -6.200 -1.400 1.00 0.00 O ATOM 249 CB ASN A 18 -8.666 -8.199 -3.911 1.00 0.00 C ATOM 250 CG ASN A 18 -7.649 -8.346 -5.045 1.00 0.00 C ATOM 251 OD1 ASN A 18 -6.637 -7.673 -5.060 1.00 0.00 O ATOM 252 ND2 ASN A 18 -7.875 -9.204 -6.002 1.00 0.00 N ATOM 0 H ASN A 18 -7.995 -10.172 -2.719 1.00 0.00 H new ATOM 0 HA ASN A 18 -7.055 -7.394 -2.679 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -9.317 -9.073 -3.876 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -9.304 -7.333 -4.090 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -7.203 -9.309 -6.762 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.724 -9.769 -5.990 1.00 0.00 H new ATOM 259 N ASN A 19 -9.544 -8.209 -0.780 1.00 0.00 N ATOM 260 CA ASN A 19 -10.454 -7.651 0.264 1.00 0.00 C ATOM 261 C ASN A 19 -9.647 -7.148 1.467 1.00 0.00 C ATOM 262 O ASN A 19 -9.923 -6.098 2.012 1.00 0.00 O ATOM 263 CB ASN A 19 -11.364 -8.813 0.670 1.00 0.00 C ATOM 264 CG ASN A 19 -10.520 -10.052 0.977 1.00 0.00 C ATOM 265 OD1 ASN A 19 -9.726 -10.052 1.896 1.00 0.00 O ATOM 266 ND2 ASN A 19 -10.666 -11.117 0.242 1.00 0.00 N ATOM 0 H ASN A 19 -9.529 -9.227 -0.844 1.00 0.00 H new ATOM 0 HA ASN A 19 -11.026 -6.800 -0.106 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -11.952 -8.537 1.545 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -12.069 -9.032 -0.132 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.113 -11.952 0.438 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -11.333 -11.117 -0.530 1.00 0.00 H new ATOM 273 N TYR A 20 -8.651 -7.883 1.885 1.00 0.00 N ATOM 274 CA TYR A 20 -7.835 -7.431 3.050 1.00 0.00 C ATOM 275 C TYR A 20 -7.313 -6.013 2.795 1.00 0.00 C ATOM 276 O TYR A 20 -7.461 -5.126 3.615 1.00 0.00 O ATOM 277 CB TYR A 20 -6.677 -8.429 3.138 1.00 0.00 C ATOM 278 CG TYR A 20 -5.574 -7.858 4.000 1.00 0.00 C ATOM 279 CD1 TYR A 20 -5.890 -7.038 5.090 1.00 0.00 C ATOM 280 CD2 TYR A 20 -4.236 -8.150 3.709 1.00 0.00 C ATOM 281 CE1 TYR A 20 -4.868 -6.507 5.887 1.00 0.00 C ATOM 282 CE2 TYR A 20 -3.214 -7.620 4.507 1.00 0.00 C ATOM 283 CZ TYR A 20 -3.529 -6.799 5.596 1.00 0.00 C ATOM 284 OH TYR A 20 -2.522 -6.277 6.381 1.00 0.00 O ATOM 0 H TYR A 20 -8.368 -8.772 1.473 1.00 0.00 H new ATOM 0 HA TYR A 20 -8.408 -7.401 3.977 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -7.028 -9.372 3.558 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -6.296 -8.647 2.140 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.922 -6.815 5.316 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.992 -8.784 2.869 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -5.112 -5.872 6.726 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.182 -7.845 4.282 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.912 -6.995 6.650 1.00 0.00 H new ATOM 294 N CYS A 21 -6.713 -5.791 1.657 1.00 0.00 N ATOM 295 CA CYS A 21 -6.194 -4.431 1.343 1.00 0.00 C ATOM 296 C CYS A 21 -7.364 -3.459 1.193 1.00 0.00 C ATOM 297 O CYS A 21 -7.341 -2.359 1.708 1.00 0.00 O ATOM 298 CB CYS A 21 -5.447 -4.581 0.018 1.00 0.00 C ATOM 299 SG CYS A 21 -3.732 -5.059 0.345 1.00 0.00 S ATOM 0 H CYS A 21 -6.560 -6.492 0.932 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.544 -4.041 2.127 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.933 -5.333 -0.603 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.475 -3.643 -0.536 1.00 0.00 H new ATOM 304 N ASP A 22 -8.394 -3.862 0.498 1.00 0.00 N ATOM 305 CA ASP A 22 -9.568 -2.963 0.328 1.00 0.00 C ATOM 306 C ASP A 22 -9.982 -2.401 1.688 1.00 0.00 C ATOM 307 O ASP A 22 -10.436 -1.280 1.797 1.00 0.00 O ATOM 308 CB ASP A 22 -10.674 -3.849 -0.248 1.00 0.00 C ATOM 309 CG ASP A 22 -11.968 -3.038 -0.363 1.00 0.00 C ATOM 310 OD1 ASP A 22 -12.612 -2.840 0.654 1.00 0.00 O ATOM 311 OD2 ASP A 22 -12.291 -2.630 -1.466 1.00 0.00 O ATOM 0 H ASP A 22 -8.472 -4.772 0.043 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.355 -2.116 -0.324 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -10.380 -4.226 -1.228 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -10.831 -4.716 0.393 1.00 0.00 H new ATOM 316 N ASN A 23 -9.818 -3.172 2.729 1.00 0.00 N ATOM 317 CA ASN A 23 -10.190 -2.679 4.084 1.00 0.00 C ATOM 318 C ASN A 23 -9.173 -1.634 4.548 1.00 0.00 C ATOM 319 O ASN A 23 -9.516 -0.507 4.843 1.00 0.00 O ATOM 320 CB ASN A 23 -10.143 -3.910 4.989 1.00 0.00 C ATOM 321 CG ASN A 23 -10.576 -3.518 6.403 1.00 0.00 C ATOM 322 OD1 ASN A 23 -11.050 -2.421 6.622 1.00 0.00 O ATOM 323 ND2 ASN A 23 -10.433 -4.372 7.379 1.00 0.00 N ATOM 0 H ASN A 23 -9.443 -4.120 2.699 1.00 0.00 H new ATOM 0 HA ASN A 23 -11.173 -2.208 4.099 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -10.799 -4.688 4.598 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.135 -4.323 5.007 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -10.719 -4.118 8.325 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.035 -5.293 7.196 1.00 0.00 H new ATOM 330 N GLN A 24 -7.921 -2.000 4.608 1.00 0.00 N ATOM 331 CA GLN A 24 -6.883 -1.023 5.046 1.00 0.00 C ATOM 332 C GLN A 24 -7.009 0.268 4.234 1.00 0.00 C ATOM 333 O GLN A 24 -7.204 1.339 4.775 1.00 0.00 O ATOM 334 CB GLN A 24 -5.545 -1.706 4.759 1.00 0.00 C ATOM 335 CG GLN A 24 -4.462 -1.123 5.672 1.00 0.00 C ATOM 336 CD GLN A 24 -4.889 -1.270 7.134 1.00 0.00 C ATOM 337 OE1 GLN A 24 -5.553 -2.222 7.492 1.00 0.00 O ATOM 338 NE2 GLN A 24 -4.532 -0.362 7.999 1.00 0.00 N ATOM 0 H GLN A 24 -7.573 -2.930 4.374 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.983 -0.755 6.098 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.632 -2.780 4.922 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.269 -1.563 3.714 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.516 -1.638 5.505 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -4.299 -0.072 5.434 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.974 0.437 7.698 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.810 -0.451 8.976 1.00 0.00 H new ATOM 347 N CYS A 25 -6.902 0.174 2.936 1.00 0.00 N ATOM 348 CA CYS A 25 -7.020 1.394 2.089 1.00 0.00 C ATOM 349 C CYS A 25 -8.232 2.218 2.528 1.00 0.00 C ATOM 350 O CYS A 25 -8.115 3.377 2.875 1.00 0.00 O ATOM 351 CB CYS A 25 -7.216 0.870 0.666 1.00 0.00 C ATOM 352 SG CYS A 25 -5.815 -0.184 0.211 1.00 0.00 S ATOM 0 H CYS A 25 -6.738 -0.694 2.427 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.146 2.041 2.167 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -8.146 0.305 0.600 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.299 1.704 -0.031 1.00 0.00 H new ATOM 357 N LYS A 26 -9.396 1.625 2.521 1.00 0.00 N ATOM 358 CA LYS A 26 -10.620 2.366 2.942 1.00 0.00 C ATOM 359 C LYS A 26 -10.323 3.212 4.183 1.00 0.00 C ATOM 360 O LYS A 26 -10.699 4.364 4.266 1.00 0.00 O ATOM 361 CB LYS A 26 -11.644 1.278 3.271 1.00 0.00 C ATOM 362 CG LYS A 26 -13.023 1.910 3.463 1.00 0.00 C ATOM 363 CD LYS A 26 -14.005 1.296 2.465 1.00 0.00 C ATOM 364 CE LYS A 26 -13.833 1.970 1.101 1.00 0.00 C ATOM 365 NZ LYS A 26 -14.617 3.237 1.186 1.00 0.00 N ATOM 0 H LYS A 26 -9.552 0.657 2.241 1.00 0.00 H new ATOM 0 HA LYS A 26 -10.979 3.047 2.170 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -11.679 0.543 2.467 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -11.347 0.747 4.176 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -13.372 1.745 4.482 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -12.965 2.989 3.316 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -13.829 0.224 2.378 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -15.028 1.423 2.819 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -12.782 2.171 0.891 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -14.202 1.332 0.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -15.349 3.243 0.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -15.068 3.304 2.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -13.981 4.049 1.050 1.00 0.00 H new ATOM 379 N MET A 27 -9.651 2.647 5.149 1.00 0.00 N ATOM 380 CA MET A 27 -9.330 3.415 6.386 1.00 0.00 C ATOM 381 C MET A 27 -8.407 4.592 6.056 1.00 0.00 C ATOM 382 O MET A 27 -8.449 5.623 6.696 1.00 0.00 O ATOM 383 CB MET A 27 -8.618 2.414 7.297 1.00 0.00 C ATOM 384 CG MET A 27 -9.637 1.420 7.855 1.00 0.00 C ATOM 385 SD MET A 27 -9.418 1.273 9.646 1.00 0.00 S ATOM 386 CE MET A 27 -7.866 0.343 9.610 1.00 0.00 C ATOM 0 H MET A 27 -9.310 1.686 5.135 1.00 0.00 H new ATOM 0 HA MET A 27 -10.220 3.834 6.855 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.845 1.885 6.740 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.121 2.938 8.113 1.00 0.00 H new ATOM 0 HG2 MET A 27 -10.649 1.754 7.628 1.00 0.00 H new ATOM 0 HG3 MET A 27 -9.509 0.447 7.381 1.00 0.00 H new ATOM 0 HE1 MET A 27 -7.614 0.016 10.619 1.00 0.00 H new ATOM 0 HE2 MET A 27 -7.979 -0.528 8.964 1.00 0.00 H new ATOM 0 HE3 MET A 27 -7.069 0.980 9.225 1.00 0.00 H new ATOM 396 N LYS A 28 -7.574 4.447 5.063 1.00 0.00 N ATOM 397 CA LYS A 28 -6.652 5.560 4.699 1.00 0.00 C ATOM 398 C LYS A 28 -7.339 6.521 3.723 1.00 0.00 C ATOM 399 O LYS A 28 -6.694 7.271 3.019 1.00 0.00 O ATOM 400 CB LYS A 28 -5.455 4.881 4.035 1.00 0.00 C ATOM 401 CG LYS A 28 -4.746 3.983 5.051 1.00 0.00 C ATOM 402 CD LYS A 28 -3.232 4.081 4.851 1.00 0.00 C ATOM 403 CE LYS A 28 -2.582 2.735 5.193 1.00 0.00 C ATOM 404 NZ LYS A 28 -2.031 2.896 6.570 1.00 0.00 N ATOM 0 H LYS A 28 -7.492 3.608 4.489 1.00 0.00 H new ATOM 0 HA LYS A 28 -6.355 6.151 5.566 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.787 4.290 3.181 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.763 5.632 3.653 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -5.010 4.284 6.065 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.073 2.950 4.930 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.008 4.353 3.820 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.821 4.867 5.485 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.312 1.926 5.154 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.794 2.488 4.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.572 2.011 6.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.333 3.667 6.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.803 3.123 7.229 1.00 0.00 H new ATOM 418 N LYS A 29 -8.644 6.505 3.679 1.00 0.00 N ATOM 419 CA LYS A 29 -9.377 7.419 2.754 1.00 0.00 C ATOM 420 C LYS A 29 -9.137 7.016 1.296 1.00 0.00 C ATOM 421 O LYS A 29 -9.167 7.840 0.403 1.00 0.00 O ATOM 422 CB LYS A 29 -8.807 8.811 3.026 1.00 0.00 C ATOM 423 CG LYS A 29 -9.869 9.867 2.707 1.00 0.00 C ATOM 424 CD LYS A 29 -9.187 11.138 2.200 1.00 0.00 C ATOM 425 CE LYS A 29 -9.323 12.245 3.247 1.00 0.00 C ATOM 426 NZ LYS A 29 -7.924 12.593 3.621 1.00 0.00 N ATOM 0 H LYS A 29 -9.236 5.897 4.245 1.00 0.00 H new ATOM 0 HA LYS A 29 -10.454 7.382 2.917 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.499 8.893 4.068 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.918 8.977 2.417 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.560 9.487 1.955 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.457 10.088 3.598 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.134 10.942 1.998 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.639 11.455 1.260 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.850 13.109 2.842 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.890 11.902 4.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -7.933 13.347 4.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -7.449 11.753 4.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -7.411 12.922 2.778 1.00 0.00 H new ATOM 440 N ALA A 30 -8.910 5.757 1.045 1.00 0.00 N ATOM 441 CA ALA A 30 -8.680 5.309 -0.359 1.00 0.00 C ATOM 442 C ALA A 30 -9.946 4.644 -0.907 1.00 0.00 C ATOM 443 O ALA A 30 -10.799 4.206 -0.160 1.00 0.00 O ATOM 444 CB ALA A 30 -7.534 4.301 -0.278 1.00 0.00 C ATOM 0 H ALA A 30 -8.874 5.019 1.749 1.00 0.00 H new ATOM 0 HA ALA A 30 -8.439 6.138 -1.024 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -7.308 3.926 -1.276 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.651 4.787 0.136 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -7.825 3.470 0.364 1.00 0.00 H new ATOM 450 N SER A 31 -10.078 4.568 -2.203 1.00 0.00 N ATOM 451 CA SER A 31 -11.295 3.933 -2.790 1.00 0.00 C ATOM 452 C SER A 31 -10.919 2.651 -3.538 1.00 0.00 C ATOM 453 O SER A 31 -11.726 1.757 -3.700 1.00 0.00 O ATOM 454 CB SER A 31 -11.859 4.975 -3.754 1.00 0.00 C ATOM 455 OG SER A 31 -12.790 5.797 -3.062 1.00 0.00 O ATOM 0 H SER A 31 -9.399 4.916 -2.880 1.00 0.00 H new ATOM 0 HA SER A 31 -12.021 3.649 -2.028 1.00 0.00 H new ATOM 0 HB2 SER A 31 -11.052 5.583 -4.163 1.00 0.00 H new ATOM 0 HB3 SER A 31 -12.346 4.483 -4.596 1.00 0.00 H new ATOM 0 HG SER A 31 -13.153 6.468 -3.676 1.00 0.00 H new ATOM 461 N GLY A 32 -9.701 2.551 -3.993 1.00 0.00 N ATOM 462 CA GLY A 32 -9.278 1.324 -4.725 1.00 0.00 C ATOM 463 C GLY A 32 -8.241 0.569 -3.891 1.00 0.00 C ATOM 464 O GLY A 32 -7.056 0.638 -4.146 1.00 0.00 O ATOM 0 H GLY A 32 -8.980 3.265 -3.890 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -10.141 0.686 -4.918 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -8.857 1.592 -5.694 1.00 0.00 H new ATOM 468 N GLY A 33 -8.678 -0.151 -2.893 1.00 0.00 N ATOM 469 CA GLY A 33 -7.715 -0.906 -2.042 1.00 0.00 C ATOM 470 C GLY A 33 -7.634 -2.356 -2.523 1.00 0.00 C ATOM 471 O GLY A 33 -8.627 -3.050 -2.603 1.00 0.00 O ATOM 0 H GLY A 33 -9.659 -0.249 -2.631 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -6.730 -0.441 -2.089 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -8.033 -0.875 -1.000 1.00 0.00 H new ATOM 475 N HIS A 34 -6.457 -2.817 -2.844 1.00 0.00 N ATOM 476 CA HIS A 34 -6.311 -4.221 -3.323 1.00 0.00 C ATOM 477 C HIS A 34 -4.862 -4.688 -3.162 1.00 0.00 C ATOM 478 O HIS A 34 -4.025 -3.981 -2.637 1.00 0.00 O ATOM 479 CB HIS A 34 -6.697 -4.172 -4.800 1.00 0.00 C ATOM 480 CG HIS A 34 -5.752 -3.262 -5.535 1.00 0.00 C ATOM 481 ND1 HIS A 34 -5.945 -1.891 -5.596 1.00 0.00 N ATOM 482 CD2 HIS A 34 -4.601 -3.510 -6.242 1.00 0.00 C ATOM 483 CE1 HIS A 34 -4.935 -1.371 -6.317 1.00 0.00 C ATOM 484 NE2 HIS A 34 -4.088 -2.314 -6.736 1.00 0.00 N ATOM 0 H HIS A 34 -5.590 -2.283 -2.795 1.00 0.00 H new ATOM 0 HA HIS A 34 -6.932 -4.918 -2.760 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -6.662 -5.173 -5.229 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -7.721 -3.814 -4.908 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -6.713 -1.371 -5.172 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -4.161 -4.485 -6.392 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -4.823 -0.318 -6.531 1.00 0.00 H new ATOM 492 N CYS A 35 -4.560 -5.873 -3.618 1.00 0.00 N ATOM 493 CA CYS A 35 -3.165 -6.386 -3.500 1.00 0.00 C ATOM 494 C CYS A 35 -2.446 -6.230 -4.841 1.00 0.00 C ATOM 495 O CYS A 35 -2.915 -6.691 -5.863 1.00 0.00 O ATOM 496 CB CYS A 35 -3.314 -7.864 -3.131 1.00 0.00 C ATOM 497 SG CYS A 35 -1.696 -8.675 -3.201 1.00 0.00 S ATOM 0 H CYS A 35 -5.219 -6.509 -4.067 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.579 -5.845 -2.756 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.736 -7.958 -2.131 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.007 -8.352 -3.817 1.00 0.00 H new ATOM 502 N TYR A 36 -1.320 -5.573 -4.851 1.00 0.00 N ATOM 503 CA TYR A 36 -0.587 -5.379 -6.133 1.00 0.00 C ATOM 504 C TYR A 36 0.853 -5.888 -6.019 1.00 0.00 C ATOM 505 O TYR A 36 1.579 -5.535 -5.111 1.00 0.00 O ATOM 506 CB TYR A 36 -0.603 -3.869 -6.364 1.00 0.00 C ATOM 507 CG TYR A 36 -0.188 -3.574 -7.783 1.00 0.00 C ATOM 508 CD1 TYR A 36 1.168 -3.447 -8.102 1.00 0.00 C ATOM 509 CD2 TYR A 36 -1.160 -3.430 -8.780 1.00 0.00 C ATOM 510 CE1 TYR A 36 1.554 -3.175 -9.420 1.00 0.00 C ATOM 511 CE2 TYR A 36 -0.774 -3.158 -10.098 1.00 0.00 C ATOM 512 CZ TYR A 36 0.584 -3.030 -10.418 1.00 0.00 C ATOM 513 OH TYR A 36 0.965 -2.763 -11.718 1.00 0.00 O ATOM 0 H TYR A 36 -0.876 -5.163 -4.029 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.045 -5.930 -6.954 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -1.600 -3.472 -6.175 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.074 -3.376 -5.666 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.917 -3.559 -7.332 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -2.207 -3.529 -8.533 1.00 0.00 H new ATOM 0 HE1 TYR A 36 2.601 -3.077 -9.667 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -1.523 -3.047 -10.868 1.00 0.00 H new ATOM 0 HH TYR A 36 0.168 -2.694 -12.285 1.00 0.00 H new ATOM 523 N ALA A 37 1.271 -6.710 -6.945 1.00 0.00 N ATOM 524 CA ALA A 37 2.665 -7.239 -6.906 1.00 0.00 C ATOM 525 C ALA A 37 3.004 -7.770 -5.510 1.00 0.00 C ATOM 526 O ALA A 37 4.056 -7.493 -4.970 1.00 0.00 O ATOM 527 CB ALA A 37 3.548 -6.041 -7.253 1.00 0.00 C ATOM 0 H ALA A 37 0.706 -7.038 -7.728 1.00 0.00 H new ATOM 0 HA ALA A 37 2.807 -8.070 -7.597 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.594 -6.346 -7.246 1.00 0.00 H new ATOM 0 HB2 ALA A 37 3.285 -5.670 -8.243 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.395 -5.251 -6.517 1.00 0.00 H new ATOM 533 N MET A 38 2.124 -8.535 -4.924 1.00 0.00 N ATOM 534 CA MET A 38 2.399 -9.086 -3.564 1.00 0.00 C ATOM 535 C MET A 38 2.460 -7.956 -2.532 1.00 0.00 C ATOM 536 O MET A 38 2.799 -8.169 -1.384 1.00 0.00 O ATOM 537 CB MET A 38 3.760 -9.776 -3.685 1.00 0.00 C ATOM 538 CG MET A 38 3.601 -11.276 -3.425 1.00 0.00 C ATOM 539 SD MET A 38 4.711 -12.197 -4.518 1.00 0.00 S ATOM 540 CE MET A 38 3.656 -12.178 -5.989 1.00 0.00 C ATOM 0 H MET A 38 1.226 -8.803 -5.327 1.00 0.00 H new ATOM 0 HA MET A 38 1.620 -9.773 -3.233 1.00 0.00 H new ATOM 0 HB2 MET A 38 4.175 -9.611 -4.679 1.00 0.00 H new ATOM 0 HB3 MET A 38 4.462 -9.345 -2.971 1.00 0.00 H new ATOM 0 HG2 MET A 38 3.829 -11.502 -2.383 1.00 0.00 H new ATOM 0 HG3 MET A 38 2.568 -11.579 -3.598 1.00 0.00 H new ATOM 0 HE1 MET A 38 4.141 -12.733 -6.792 1.00 0.00 H new ATOM 0 HE2 MET A 38 2.697 -12.641 -5.755 1.00 0.00 H new ATOM 0 HE3 MET A 38 3.494 -11.148 -6.307 1.00 0.00 H new ATOM 550 N SER A 39 2.136 -6.755 -2.927 1.00 0.00 N ATOM 551 CA SER A 39 2.178 -5.616 -1.965 1.00 0.00 C ATOM 552 C SER A 39 0.819 -4.912 -1.921 1.00 0.00 C ATOM 553 O SER A 39 0.173 -4.727 -2.934 1.00 0.00 O ATOM 554 CB SER A 39 3.252 -4.674 -2.512 1.00 0.00 C ATOM 555 OG SER A 39 4.524 -5.311 -2.444 1.00 0.00 O ATOM 0 H SER A 39 1.844 -6.513 -3.874 1.00 0.00 H new ATOM 0 HA SER A 39 2.401 -5.941 -0.949 1.00 0.00 H new ATOM 0 HB2 SER A 39 3.023 -4.405 -3.543 1.00 0.00 H new ATOM 0 HB3 SER A 39 3.266 -3.748 -1.936 1.00 0.00 H new ATOM 0 HG SER A 39 5.211 -4.708 -2.796 1.00 0.00 H new ATOM 561 N CYS A 40 0.380 -4.518 -0.757 1.00 0.00 N ATOM 562 CA CYS A 40 -0.936 -3.826 -0.656 1.00 0.00 C ATOM 563 C CYS A 40 -0.892 -2.502 -1.423 1.00 0.00 C ATOM 564 O CYS A 40 0.096 -1.795 -1.402 1.00 0.00 O ATOM 565 CB CYS A 40 -1.141 -3.575 0.838 1.00 0.00 C ATOM 566 SG CYS A 40 -2.910 -3.416 1.186 1.00 0.00 S ATOM 0 H CYS A 40 0.874 -4.645 0.126 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.748 -4.415 -1.082 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.718 -4.396 1.417 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.617 -2.668 1.141 1.00 0.00 H new ATOM 571 N TYR A 41 -1.952 -2.163 -2.102 1.00 0.00 N ATOM 572 CA TYR A 41 -1.964 -0.887 -2.871 1.00 0.00 C ATOM 573 C TYR A 41 -3.340 -0.223 -2.780 1.00 0.00 C ATOM 574 O TYR A 41 -4.361 -0.869 -2.912 1.00 0.00 O ATOM 575 CB TYR A 41 -1.660 -1.292 -4.313 1.00 0.00 C ATOM 576 CG TYR A 41 -1.166 -0.090 -5.081 1.00 0.00 C ATOM 577 CD1 TYR A 41 -0.109 0.674 -4.577 1.00 0.00 C ATOM 578 CD2 TYR A 41 -1.764 0.259 -6.298 1.00 0.00 C ATOM 579 CE1 TYR A 41 0.352 1.788 -5.287 1.00 0.00 C ATOM 580 CE2 TYR A 41 -1.304 1.374 -7.009 1.00 0.00 C ATOM 581 CZ TYR A 41 -0.244 2.138 -6.503 1.00 0.00 C ATOM 582 OH TYR A 41 0.210 3.238 -7.202 1.00 0.00 O ATOM 0 H TYR A 41 -2.809 -2.713 -2.158 1.00 0.00 H new ATOM 0 HA TYR A 41 -1.241 -0.168 -2.486 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -0.908 -2.081 -4.329 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.556 -1.695 -4.785 1.00 0.00 H new ATOM 0 HD1 TYR A 41 0.352 0.404 -3.639 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -2.580 -0.332 -6.688 1.00 0.00 H new ATOM 0 HE1 TYR A 41 1.168 2.378 -4.896 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -1.766 1.645 -7.947 1.00 0.00 H new ATOM 0 HH TYR A 41 -0.312 3.340 -8.025 1.00 0.00 H new ATOM 592 N CYS A 42 -3.376 1.062 -2.561 1.00 0.00 N ATOM 593 CA CYS A 42 -4.688 1.766 -2.467 1.00 0.00 C ATOM 594 C CYS A 42 -4.760 2.884 -3.513 1.00 0.00 C ATOM 595 O CYS A 42 -3.782 3.552 -3.791 1.00 0.00 O ATOM 596 CB CYS A 42 -4.734 2.347 -1.054 1.00 0.00 C ATOM 597 SG CYS A 42 -4.240 1.079 0.142 1.00 0.00 S ATOM 0 H CYS A 42 -2.555 1.656 -2.443 1.00 0.00 H new ATOM 0 HA CYS A 42 -5.529 1.098 -2.655 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -4.069 3.208 -0.982 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -5.740 2.702 -0.828 1.00 0.00 H new ATOM 602 N GLU A 43 -5.912 3.086 -4.095 1.00 0.00 N ATOM 603 CA GLU A 43 -6.056 4.152 -5.128 1.00 0.00 C ATOM 604 C GLU A 43 -6.987 5.260 -4.627 1.00 0.00 C ATOM 605 O GLU A 43 -8.175 5.061 -4.471 1.00 0.00 O ATOM 606 CB GLU A 43 -6.672 3.440 -6.333 1.00 0.00 C ATOM 607 CG GLU A 43 -6.763 4.407 -7.515 1.00 0.00 C ATOM 608 CD GLU A 43 -6.348 3.683 -8.797 1.00 0.00 C ATOM 609 OE1 GLU A 43 -6.994 2.707 -9.138 1.00 0.00 O ATOM 610 OE2 GLU A 43 -5.390 4.118 -9.416 1.00 0.00 O ATOM 0 H GLU A 43 -6.762 2.557 -3.899 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.105 4.627 -5.369 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.067 2.575 -6.605 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.664 3.067 -6.079 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.780 4.786 -7.611 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.117 5.268 -7.345 1.00 0.00 H new ATOM 617 N GLY A 44 -6.460 6.429 -4.378 1.00 0.00 N ATOM 618 CA GLY A 44 -7.324 7.545 -3.894 1.00 0.00 C ATOM 619 C GLY A 44 -6.782 8.086 -2.569 1.00 0.00 C ATOM 620 O GLY A 44 -7.432 8.859 -1.892 1.00 0.00 O ATOM 0 H GLY A 44 -5.472 6.659 -4.488 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.354 8.342 -4.637 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.347 7.193 -3.762 1.00 0.00 H new ATOM 624 N LEU A 45 -5.596 7.691 -2.193 1.00 0.00 N ATOM 625 CA LEU A 45 -5.016 8.187 -0.914 1.00 0.00 C ATOM 626 C LEU A 45 -4.705 9.682 -1.017 1.00 0.00 C ATOM 627 O LEU A 45 -4.656 10.234 -2.097 1.00 0.00 O ATOM 628 CB LEU A 45 -3.725 7.389 -0.729 1.00 0.00 C ATOM 629 CG LEU A 45 -4.061 5.919 -0.482 1.00 0.00 C ATOM 630 CD1 LEU A 45 -2.780 5.086 -0.539 1.00 0.00 C ATOM 631 CD2 LEU A 45 -4.704 5.772 0.898 1.00 0.00 C ATOM 0 H LEU A 45 -5.004 7.046 -2.717 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.701 8.060 -0.076 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.096 7.485 -1.614 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.156 7.788 0.111 1.00 0.00 H new ATOM 0 HG LEU A 45 -4.754 5.570 -1.247 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -3.020 4.037 -0.363 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.320 5.193 -1.521 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.086 5.433 0.226 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.945 4.724 1.077 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.009 6.120 1.662 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.617 6.366 0.939 1.00 0.00 H new ATOM 643 N PRO A 46 -4.499 10.284 0.121 1.00 0.00 N ATOM 644 CA PRO A 46 -4.181 11.732 0.173 1.00 0.00 C ATOM 645 C PRO A 46 -2.771 11.988 -0.368 1.00 0.00 C ATOM 646 O PRO A 46 -1.870 11.193 -0.187 1.00 0.00 O ATOM 647 CB PRO A 46 -4.278 12.067 1.660 1.00 0.00 C ATOM 648 CG PRO A 46 -4.040 10.769 2.364 1.00 0.00 C ATOM 649 CD PRO A 46 -4.545 9.678 1.454 1.00 0.00 C ATOM 0 HA PRO A 46 -4.848 12.344 -0.434 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -3.537 12.813 1.946 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -5.256 12.478 1.909 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -2.980 10.634 2.577 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -4.563 10.747 3.320 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -3.918 8.788 1.510 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -5.557 9.372 1.720 1.00 0.00 H new ATOM 657 N GLU A 47 -2.581 13.088 -1.043 1.00 0.00 N ATOM 658 CA GLU A 47 -1.240 13.398 -1.614 1.00 0.00 C ATOM 659 C GLU A 47 -0.134 13.198 -0.571 1.00 0.00 C ATOM 660 O GLU A 47 1.016 13.003 -0.910 1.00 0.00 O ATOM 661 CB GLU A 47 -1.321 14.865 -2.034 1.00 0.00 C ATOM 662 CG GLU A 47 0.082 15.374 -2.367 1.00 0.00 C ATOM 663 CD GLU A 47 0.036 16.885 -2.597 1.00 0.00 C ATOM 664 OE1 GLU A 47 -0.366 17.592 -1.687 1.00 0.00 O ATOM 665 OE2 GLU A 47 0.403 17.311 -3.680 1.00 0.00 O ATOM 0 H GLU A 47 -3.300 13.788 -1.224 1.00 0.00 H new ATOM 0 HA GLU A 47 -0.995 12.741 -2.448 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.974 14.972 -2.900 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.756 15.461 -1.232 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.768 15.140 -1.553 1.00 0.00 H new ATOM 0 HG3 GLU A 47 0.461 14.871 -3.257 1.00 0.00 H new ATOM 672 N ASN A 48 -0.463 13.247 0.692 1.00 0.00 N ATOM 673 CA ASN A 48 0.588 13.060 1.737 1.00 0.00 C ATOM 674 C ASN A 48 0.374 11.735 2.479 1.00 0.00 C ATOM 675 O ASN A 48 0.790 11.571 3.608 1.00 0.00 O ATOM 676 CB ASN A 48 0.434 14.258 2.682 1.00 0.00 C ATOM 677 CG ASN A 48 -0.680 13.991 3.699 1.00 0.00 C ATOM 678 OD1 ASN A 48 -1.926 14.086 3.324 1.00 0.00 O flip ATOM 679 ND2 ASN A 48 -0.412 13.693 4.845 1.00 0.00 N flip ATOM 0 H ASN A 48 -1.407 13.407 1.045 1.00 0.00 H new ATOM 0 HA ASN A 48 1.590 13.015 1.311 1.00 0.00 H new ATOM 0 HB2 ASN A 48 1.374 14.443 3.202 1.00 0.00 H new ATOM 0 HB3 ASN A 48 0.205 15.156 2.108 1.00 0.00 H new ATOM 0 HD21 ASN A 48 0.562 13.619 5.138 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -1.161 13.517 5.515 1.00 0.00 H new ATOM 686 N ALA A 49 -0.271 10.791 1.850 1.00 0.00 N ATOM 687 CA ALA A 49 -0.511 9.478 2.515 1.00 0.00 C ATOM 688 C ALA A 49 0.819 8.835 2.920 1.00 0.00 C ATOM 689 O ALA A 49 1.868 9.187 2.416 1.00 0.00 O ATOM 690 CB ALA A 49 -1.217 8.629 1.459 1.00 0.00 C ATOM 0 H ALA A 49 -0.643 10.872 0.904 1.00 0.00 H new ATOM 0 HA ALA A 49 -1.102 9.577 3.425 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.431 7.642 1.869 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -2.150 9.111 1.169 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.574 8.527 0.585 1.00 0.00 H new ATOM 696 N LYS A 50 0.784 7.896 3.829 1.00 0.00 N ATOM 697 CA LYS A 50 2.046 7.232 4.269 1.00 0.00 C ATOM 698 C LYS A 50 2.369 6.040 3.363 1.00 0.00 C ATOM 699 O LYS A 50 2.200 4.896 3.739 1.00 0.00 O ATOM 700 CB LYS A 50 1.769 6.762 5.698 1.00 0.00 C ATOM 701 CG LYS A 50 2.965 5.959 6.209 1.00 0.00 C ATOM 702 CD LYS A 50 3.632 6.712 7.363 1.00 0.00 C ATOM 703 CE LYS A 50 5.153 6.635 7.212 1.00 0.00 C ATOM 704 NZ LYS A 50 5.614 5.855 8.395 1.00 0.00 N ATOM 0 H LYS A 50 -0.064 7.560 4.286 1.00 0.00 H new ATOM 0 HA LYS A 50 2.902 7.904 4.219 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.589 7.620 6.346 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.868 6.149 5.723 1.00 0.00 H new ATOM 0 HG2 LYS A 50 2.639 4.974 6.544 1.00 0.00 H new ATOM 0 HG3 LYS A 50 3.681 5.800 5.403 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.309 7.753 7.367 1.00 0.00 H new ATOM 0 HD3 LYS A 50 3.328 6.280 8.317 1.00 0.00 H new ATOM 0 HE2 LYS A 50 5.434 6.144 6.280 1.00 0.00 H new ATOM 0 HE3 LYS A 50 5.600 7.629 7.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 6.649 5.758 8.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 5.338 6.351 9.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 5.177 4.911 8.380 1.00 0.00 H new ATOM 718 N VAL A 51 2.836 6.300 2.173 1.00 0.00 N ATOM 719 CA VAL A 51 3.174 5.185 1.242 1.00 0.00 C ATOM 720 C VAL A 51 4.534 5.440 0.586 1.00 0.00 C ATOM 721 O VAL A 51 5.102 6.507 0.709 1.00 0.00 O ATOM 722 CB VAL A 51 2.063 5.201 0.192 1.00 0.00 C ATOM 723 CG1 VAL A 51 0.714 4.963 0.871 1.00 0.00 C ATOM 724 CG2 VAL A 51 2.046 6.560 -0.511 1.00 0.00 C ATOM 0 H VAL A 51 2.999 7.237 1.804 1.00 0.00 H new ATOM 0 HA VAL A 51 3.242 4.224 1.752 1.00 0.00 H new ATOM 0 HB VAL A 51 2.245 4.414 -0.540 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -0.078 4.975 0.122 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.725 3.995 1.373 1.00 0.00 H new ATOM 0 HG13 VAL A 51 0.532 5.749 1.604 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.254 6.572 -1.260 1.00 0.00 H new ATOM 0 HG22 VAL A 51 1.865 7.346 0.222 1.00 0.00 H new ATOM 0 HG23 VAL A 51 3.007 6.731 -0.996 1.00 0.00 H new ATOM 734 N SER A 52 5.058 4.470 -0.114 1.00 0.00 N ATOM 735 CA SER A 52 6.378 4.663 -0.782 1.00 0.00 C ATOM 736 C SER A 52 6.179 5.329 -2.145 1.00 0.00 C ATOM 737 O SER A 52 5.110 5.282 -2.718 1.00 0.00 O ATOM 738 CB SER A 52 6.950 3.256 -0.951 1.00 0.00 C ATOM 739 OG SER A 52 8.275 3.347 -1.460 1.00 0.00 O ATOM 0 H SER A 52 4.631 3.554 -0.252 1.00 0.00 H new ATOM 0 HA SER A 52 7.045 5.303 -0.205 1.00 0.00 H new ATOM 0 HB2 SER A 52 6.950 2.734 0.006 1.00 0.00 H new ATOM 0 HB3 SER A 52 6.326 2.676 -1.631 1.00 0.00 H new ATOM 0 HG SER A 52 8.530 2.491 -1.864 1.00 0.00 H new ATOM 745 N ASP A 53 7.197 5.954 -2.667 1.00 0.00 N ATOM 746 CA ASP A 53 7.054 6.624 -3.991 1.00 0.00 C ATOM 747 C ASP A 53 7.958 5.955 -5.030 1.00 0.00 C ATOM 748 O ASP A 53 8.195 6.488 -6.096 1.00 0.00 O ATOM 749 CB ASP A 53 7.489 8.071 -3.751 1.00 0.00 C ATOM 750 CG ASP A 53 8.921 8.093 -3.211 1.00 0.00 C ATOM 751 OD1 ASP A 53 9.262 7.203 -2.449 1.00 0.00 O ATOM 752 OD2 ASP A 53 9.654 9.000 -3.570 1.00 0.00 O ATOM 0 H ASP A 53 8.119 6.030 -2.237 1.00 0.00 H new ATOM 0 HA ASP A 53 6.036 6.562 -4.375 1.00 0.00 H new ATOM 0 HB2 ASP A 53 7.431 8.638 -4.680 1.00 0.00 H new ATOM 0 HB3 ASP A 53 6.815 8.551 -3.042 1.00 0.00 H new ATOM 757 N SER A 54 8.462 4.789 -4.731 1.00 0.00 N ATOM 758 CA SER A 54 9.347 4.089 -5.706 1.00 0.00 C ATOM 759 C SER A 54 8.763 2.719 -6.058 1.00 0.00 C ATOM 760 O SER A 54 8.655 1.845 -5.220 1.00 0.00 O ATOM 761 CB SER A 54 10.686 3.931 -4.989 1.00 0.00 C ATOM 762 OG SER A 54 10.476 3.298 -3.734 1.00 0.00 O ATOM 0 H SER A 54 8.300 4.291 -3.856 1.00 0.00 H new ATOM 0 HA SER A 54 9.450 4.642 -6.640 1.00 0.00 H new ATOM 0 HB2 SER A 54 11.370 3.339 -5.598 1.00 0.00 H new ATOM 0 HB3 SER A 54 11.151 4.906 -4.844 1.00 0.00 H new ATOM 0 HG SER A 54 9.737 2.659 -3.810 1.00 0.00 H new ATOM 768 N ALA A 55 8.385 2.525 -7.291 1.00 0.00 N ATOM 769 CA ALA A 55 7.804 1.212 -7.696 1.00 0.00 C ATOM 770 C ALA A 55 8.917 0.181 -7.918 1.00 0.00 C ATOM 771 O ALA A 55 8.669 -0.927 -8.349 1.00 0.00 O ATOM 772 CB ALA A 55 7.059 1.493 -9.002 1.00 0.00 C ATOM 0 H ALA A 55 8.453 3.218 -8.036 1.00 0.00 H new ATOM 0 HA ALA A 55 7.144 0.801 -6.932 1.00 0.00 H new ATOM 0 HB1 ALA A 55 6.602 0.573 -9.366 1.00 0.00 H new ATOM 0 HB2 ALA A 55 6.283 2.238 -8.825 1.00 0.00 H new ATOM 0 HB3 ALA A 55 7.760 1.869 -9.747 1.00 0.00 H new ATOM 778 N THR A 56 10.140 0.533 -7.625 1.00 0.00 N ATOM 779 CA THR A 56 11.259 -0.436 -7.821 1.00 0.00 C ATOM 780 C THR A 56 12.267 -0.329 -6.672 1.00 0.00 C ATOM 781 O THR A 56 13.403 0.057 -6.865 1.00 0.00 O ATOM 782 CB THR A 56 11.911 -0.035 -9.146 1.00 0.00 C ATOM 783 OG1 THR A 56 13.000 -0.907 -9.417 1.00 0.00 O ATOM 784 CG2 THR A 56 12.421 1.405 -9.056 1.00 0.00 C ATOM 0 H THR A 56 10.413 1.445 -7.260 1.00 0.00 H new ATOM 0 HA THR A 56 10.907 -1.468 -7.837 1.00 0.00 H new ATOM 0 HB THR A 56 11.176 -0.106 -9.947 1.00 0.00 H new ATOM 0 HG1 THR A 56 13.669 -0.826 -8.705 1.00 0.00 H new ATOM 0 HG21 THR A 56 12.885 1.687 -10.001 1.00 0.00 H new ATOM 0 HG22 THR A 56 11.586 2.074 -8.848 1.00 0.00 H new ATOM 0 HG23 THR A 56 13.156 1.481 -8.255 1.00 0.00 H new ATOM 792 N ASN A 57 11.861 -0.671 -5.479 1.00 0.00 N ATOM 793 CA ASN A 57 12.797 -0.593 -4.319 1.00 0.00 C ATOM 794 C ASN A 57 12.521 -1.736 -3.338 1.00 0.00 C ATOM 795 O ASN A 57 11.465 -2.337 -3.355 1.00 0.00 O ATOM 796 CB ASN A 57 12.504 0.756 -3.663 1.00 0.00 C ATOM 797 CG ASN A 57 11.075 0.758 -3.116 1.00 0.00 C ATOM 798 OD1 ASN A 57 10.134 0.489 -3.837 1.00 0.00 O ATOM 799 ND2 ASN A 57 10.870 1.054 -1.861 1.00 0.00 N ATOM 0 H ASN A 57 10.922 -1.001 -5.257 1.00 0.00 H new ATOM 0 HA ASN A 57 13.840 -0.681 -4.624 1.00 0.00 H new ATOM 0 HB2 ASN A 57 13.214 0.942 -2.857 1.00 0.00 H new ATOM 0 HB3 ASN A 57 12.628 1.560 -4.389 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.921 1.059 -1.487 1.00 0.00 H new ATOM 0 HD22 ASN A 57 11.659 1.280 -1.255 1.00 0.00 H new ATOM 806 N ILE A 58 13.460 -2.042 -2.482 1.00 0.00 N ATOM 807 CA ILE A 58 13.243 -3.146 -1.502 1.00 0.00 C ATOM 808 C ILE A 58 13.970 -2.843 -0.186 1.00 0.00 C ATOM 809 O ILE A 58 15.120 -2.449 -0.176 1.00 0.00 O ATOM 810 CB ILE A 58 13.820 -4.397 -2.177 1.00 0.00 C ATOM 811 CG1 ILE A 58 13.175 -5.643 -1.565 1.00 0.00 C ATOM 812 CG2 ILE A 58 15.338 -4.458 -1.973 1.00 0.00 C ATOM 813 CD1 ILE A 58 13.367 -6.834 -2.505 1.00 0.00 C ATOM 0 H ILE A 58 14.365 -1.577 -2.419 1.00 0.00 H new ATOM 0 HA ILE A 58 12.190 -3.275 -1.250 1.00 0.00 H new ATOM 0 HB ILE A 58 13.608 -4.355 -3.245 1.00 0.00 H new ATOM 0 HG12 ILE A 58 13.622 -5.857 -0.594 1.00 0.00 H new ATOM 0 HG13 ILE A 58 12.113 -5.469 -1.395 1.00 0.00 H new ATOM 0 HG21 ILE A 58 15.735 -5.351 -2.457 1.00 0.00 H new ATOM 0 HG22 ILE A 58 15.800 -3.573 -2.410 1.00 0.00 H new ATOM 0 HG23 ILE A 58 15.561 -4.494 -0.907 1.00 0.00 H new ATOM 0 HD11 ILE A 58 12.907 -7.720 -2.068 1.00 0.00 H new ATOM 0 HD12 ILE A 58 12.899 -6.619 -3.465 1.00 0.00 H new ATOM 0 HD13 ILE A 58 14.432 -7.013 -2.653 1.00 0.00 H new ATOM 825 N CYS A 59 13.308 -3.026 0.924 1.00 0.00 N ATOM 826 CA CYS A 59 13.960 -2.750 2.238 1.00 0.00 C ATOM 827 C CYS A 59 14.355 -4.064 2.917 1.00 0.00 C ATOM 828 O CYS A 59 13.693 -5.073 2.771 1.00 0.00 O ATOM 829 CB CYS A 59 12.900 -2.020 3.063 1.00 0.00 C ATOM 830 SG CYS A 59 11.417 -3.051 3.190 1.00 0.00 S ATOM 0 H CYS A 59 12.344 -3.355 0.979 1.00 0.00 H new ATOM 0 HA CYS A 59 14.870 -2.160 2.131 1.00 0.00 H new ATOM 0 HB2 CYS A 59 13.287 -1.798 4.057 1.00 0.00 H new ATOM 0 HB3 CYS A 59 12.654 -1.066 2.596 1.00 0.00 H new ATOM 835 N GLY A 60 15.429 -4.061 3.659 1.00 0.00 N ATOM 836 CA GLY A 60 15.863 -5.311 4.346 1.00 0.00 C ATOM 837 C GLY A 60 14.849 -5.677 5.431 1.00 0.00 C ATOM 838 O GLY A 60 14.065 -4.816 5.796 1.00 0.00 O ATOM 839 OXT GLY A 60 14.872 -6.812 5.878 1.00 0.00 O ATOM 0 H GLY A 60 16.024 -3.248 3.819 1.00 0.00 H new ATOM 0 HA2 GLY A 60 15.949 -6.124 3.625 1.00 0.00 H new ATOM 0 HA3 GLY A 60 16.850 -5.172 4.788 1.00 0.00 H new TER 843 GLY A 60