USER MOD reduce.3.24.130724 H: found=0, std=0, add=575, rem=0, adj=28 USER MOD reduce.3.24.130724 removed 566 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 61 CYS SG : rot -121:sc= -6! USER MOD Set 1.2: A 80 HIS : no HD1:sc= -4.69! C(o=-11!,f=-28!) USER MOD Set 2.1: A 14 TYR OH : rot 165:sc= 0 USER MOD Set 2.2: A 60 MET CE :methyl -174:sc= 0 (180deg=-0.00369) USER MOD Set 3.1: A 53 CYS SG : rot 180:sc= 0.666 USER MOD Set 3.2: A 57 SER OG : rot -157:sc= 0.767 USER MOD Set 4.1: A 20 CYS SG : rot -145:sc= -7.19! USER MOD Set 4.2: A 22 HIS : no HE2:sc= -7.75! C(o=-17!,f=-39!) USER MOD Set 4.3: A 40 CYS SG : rot 3:sc= -0.179 USER MOD Set 4.4: A 43 CYS SG : rot 109:sc= -2.15! USER MOD Set 5.1: A 4 CYS SG : rot 127:sc= 0.399! USER MOD Set 5.2: A 7 CYS SG : rot 73:sc= 0.209 USER MOD Set 5.3: A 25 CYS SG : rot 130:sc= -3.93! USER MOD Set 5.4: A 28 CYS SG : rot -165:sc= 1.52 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -152:sc= -0.0132 (180deg=-0.35) USER MOD Single : A 17 MET CE :methyl -109:sc= -0.958 (180deg=-3.14!) USER MOD Single : A 21 LYS NZ :NH3+ -151:sc= -0.0605 (180deg=-0.454) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -1.31 X(o=-1.3,f=-1.6!) USER MOD Single : A 34 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0649) USER MOD Single : A 39 MET CE :methyl -160:sc= 0 (180deg=-0.717) USER MOD Single : A 44 SER OG : rot -45:sc= 0.856 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.115 USER MOD Single : A 70 THR OG1 : rot -90:sc= -0.825! USER MOD Single : A 71 TYR OH : rot 150:sc= -0.442 USER MOD Single : A 73 SER OG : rot -122:sc= 1.4 USER MOD Single : A 74 GLN :FLIP amide:sc= -2.59 F(o=-6!,f=-2.6) USER MOD Single : A 78 GLN :FLIP amide:sc= -0.427 F(o=-1.1,f=-0.43) USER MOD Single : A 82 ASN :FLIP amide:sc= -1.72 F(o=-3.1,f=-1.7) USER MOD Single : A 83 HIS : no HD1:sc= -2.66! C(o=-2.7!,f=-2.3!) USER MOD Single : A 85 HIS :FLIP no HD1:sc= -0.703 F(o=-1.8!,f=-0.7) USER MOD ----------------------------------------------------------------- ATOM 37 N PHE A 3 -13.964 -8.947 3.786 1.00 0.00 N ATOM 38 CA PHE A 3 -13.647 -10.056 2.838 1.00 0.00 C ATOM 39 C PHE A 3 -12.709 -9.560 1.732 1.00 0.00 C ATOM 40 O PHE A 3 -13.042 -8.674 0.971 1.00 0.00 O ATOM 41 CB PHE A 3 -14.945 -10.566 2.209 1.00 0.00 C ATOM 42 CG PHE A 3 -16.093 -10.324 3.159 1.00 0.00 C ATOM 43 CD1 PHE A 3 -15.952 -10.622 4.519 1.00 0.00 C ATOM 44 CD2 PHE A 3 -17.300 -9.800 2.678 1.00 0.00 C ATOM 45 CE1 PHE A 3 -17.016 -10.396 5.399 1.00 0.00 C ATOM 46 CE2 PHE A 3 -18.364 -9.575 3.559 1.00 0.00 C ATOM 47 CZ PHE A 3 -18.222 -9.873 4.920 1.00 0.00 C ATOM 0 HA PHE A 3 -13.155 -10.860 3.384 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -15.128 -10.056 1.263 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -14.861 -11.630 1.987 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -15.022 -11.027 4.889 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -17.409 -9.570 1.628 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -16.906 -10.625 6.449 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -19.295 -9.171 3.189 1.00 0.00 H new ATOM 0 HZ PHE A 3 -19.043 -9.699 5.600 1.00 0.00 H new ATOM 57 N CYS A 4 -11.539 -10.140 1.632 1.00 0.00 N ATOM 58 CA CYS A 4 -10.577 -9.726 0.573 1.00 0.00 C ATOM 59 C CYS A 4 -11.318 -9.620 -0.760 1.00 0.00 C ATOM 60 O CYS A 4 -12.241 -10.362 -1.026 1.00 0.00 O ATOM 61 CB CYS A 4 -9.467 -10.777 0.470 1.00 0.00 C ATOM 62 SG CYS A 4 -8.526 -10.539 -1.059 1.00 0.00 S ATOM 0 H CYS A 4 -11.210 -10.887 2.244 1.00 0.00 H new ATOM 0 HA CYS A 4 -10.138 -8.759 0.820 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.803 -10.701 1.331 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.900 -11.777 0.488 1.00 0.00 H new ATOM 0 HG CYS A 4 -7.259 -10.450 -0.780 1.00 0.00 H new ATOM 67 N ASP A 5 -10.932 -8.698 -1.594 1.00 0.00 N ATOM 68 CA ASP A 5 -11.629 -8.545 -2.898 1.00 0.00 C ATOM 69 C ASP A 5 -11.047 -9.520 -3.921 1.00 0.00 C ATOM 70 O ASP A 5 -11.679 -9.839 -4.909 1.00 0.00 O ATOM 71 CB ASP A 5 -11.454 -7.111 -3.404 1.00 0.00 C ATOM 72 CG ASP A 5 -12.826 -6.443 -3.525 1.00 0.00 C ATOM 73 OD1 ASP A 5 -13.358 -6.039 -2.504 1.00 0.00 O ATOM 74 OD2 ASP A 5 -13.319 -6.346 -4.636 1.00 0.00 O ATOM 0 H ASP A 5 -10.166 -8.045 -1.430 1.00 0.00 H new ATOM 0 HA ASP A 5 -12.689 -8.760 -2.763 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -10.822 -6.547 -2.719 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -10.952 -7.114 -4.372 1.00 0.00 H new ATOM 79 N LYS A 6 -9.846 -9.989 -3.709 1.00 0.00 N ATOM 80 CA LYS A 6 -9.239 -10.929 -4.691 1.00 0.00 C ATOM 81 C LYS A 6 -9.558 -12.379 -4.313 1.00 0.00 C ATOM 82 O LYS A 6 -9.810 -13.202 -5.171 1.00 0.00 O ATOM 83 CB LYS A 6 -7.717 -10.732 -4.713 1.00 0.00 C ATOM 84 CG LYS A 6 -7.097 -11.474 -5.909 1.00 0.00 C ATOM 85 CD LYS A 6 -6.320 -12.695 -5.412 1.00 0.00 C ATOM 86 CE LYS A 6 -5.061 -12.240 -4.670 1.00 0.00 C ATOM 87 NZ LYS A 6 -3.855 -12.623 -5.456 1.00 0.00 N ATOM 0 H LYS A 6 -9.263 -9.763 -2.903 1.00 0.00 H new ATOM 0 HA LYS A 6 -9.654 -10.723 -5.677 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.482 -9.669 -4.775 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.283 -11.101 -3.784 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.879 -11.786 -6.601 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.433 -10.807 -6.458 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.947 -13.292 -4.751 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.047 -13.332 -6.254 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.084 -11.160 -4.522 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.024 -12.697 -3.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.999 -12.314 -4.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.832 -13.656 -5.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.890 -12.167 -6.390 1.00 0.00 H new ATOM 101 N CYS A 7 -9.527 -12.702 -3.044 1.00 0.00 N ATOM 102 CA CYS A 7 -9.799 -14.107 -2.615 1.00 0.00 C ATOM 103 C CYS A 7 -11.179 -14.234 -1.959 1.00 0.00 C ATOM 104 O CYS A 7 -11.703 -15.322 -1.824 1.00 0.00 O ATOM 105 CB CYS A 7 -8.733 -14.549 -1.611 1.00 0.00 C ATOM 106 SG CYS A 7 -7.107 -13.975 -2.160 1.00 0.00 S ATOM 0 H CYS A 7 -9.324 -12.051 -2.285 1.00 0.00 H new ATOM 0 HA CYS A 7 -9.776 -14.740 -3.502 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.958 -14.145 -0.624 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.734 -15.635 -1.518 1.00 0.00 H new ATOM 0 HG CYS A 7 -7.022 -12.689 -1.993 1.00 0.00 H new ATOM 111 N GLY A 8 -11.778 -13.151 -1.547 1.00 0.00 N ATOM 112 CA GLY A 8 -13.122 -13.255 -0.905 1.00 0.00 C ATOM 113 C GLY A 8 -12.982 -13.814 0.516 1.00 0.00 C ATOM 114 O GLY A 8 -13.962 -14.049 1.197 1.00 0.00 O ATOM 0 H GLY A 8 -11.401 -12.206 -1.625 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -13.596 -12.274 -0.874 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -13.768 -13.903 -1.498 1.00 0.00 H new ATOM 118 N LEU A 9 -11.777 -14.027 0.973 1.00 0.00 N ATOM 119 CA LEU A 9 -11.584 -14.568 2.353 1.00 0.00 C ATOM 120 C LEU A 9 -11.573 -13.404 3.349 1.00 0.00 C ATOM 121 O LEU A 9 -11.308 -12.279 2.983 1.00 0.00 O ATOM 122 CB LEU A 9 -10.250 -15.316 2.420 1.00 0.00 C ATOM 123 CG LEU A 9 -10.496 -16.818 2.267 1.00 0.00 C ATOM 124 CD1 LEU A 9 -11.183 -17.092 0.927 1.00 0.00 C ATOM 125 CD2 LEU A 9 -9.158 -17.560 2.313 1.00 0.00 C ATOM 0 H LEU A 9 -10.918 -13.851 0.452 1.00 0.00 H new ATOM 0 HA LEU A 9 -12.395 -15.253 2.601 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.584 -14.964 1.632 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -9.755 -15.113 3.370 1.00 0.00 H new ATOM 0 HG LEU A 9 -11.135 -17.165 3.079 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -11.357 -18.163 0.820 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -12.136 -16.564 0.892 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.546 -16.745 0.114 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.332 -18.631 2.204 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.520 -17.211 1.501 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.668 -17.367 3.267 1.00 0.00 H new ATOM 137 N PRO A 10 -11.861 -13.661 4.602 1.00 0.00 N ATOM 138 CA PRO A 10 -11.883 -12.595 5.646 1.00 0.00 C ATOM 139 C PRO A 10 -10.498 -11.992 5.899 1.00 0.00 C ATOM 140 O PRO A 10 -9.602 -12.634 6.408 1.00 0.00 O ATOM 141 CB PRO A 10 -12.414 -13.296 6.893 1.00 0.00 C ATOM 142 CG PRO A 10 -12.172 -14.753 6.673 1.00 0.00 C ATOM 143 CD PRO A 10 -12.194 -14.980 5.160 1.00 0.00 C ATOM 0 HA PRO A 10 -12.501 -11.751 5.340 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -11.900 -12.945 7.788 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -13.476 -13.093 7.034 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -11.213 -15.054 7.095 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -12.939 -15.351 7.165 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.469 -15.736 4.858 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -13.172 -15.322 4.821 1.00 0.00 H new ATOM 151 N ILE A 11 -10.334 -10.752 5.534 1.00 0.00 N ATOM 152 CA ILE A 11 -9.029 -10.054 5.721 1.00 0.00 C ATOM 153 C ILE A 11 -8.670 -9.979 7.207 1.00 0.00 C ATOM 154 O ILE A 11 -9.421 -9.472 8.016 1.00 0.00 O ATOM 155 CB ILE A 11 -9.160 -8.637 5.159 1.00 0.00 C ATOM 156 CG1 ILE A 11 -9.391 -8.704 3.646 1.00 0.00 C ATOM 157 CG2 ILE A 11 -7.882 -7.858 5.438 1.00 0.00 C ATOM 158 CD1 ILE A 11 -9.979 -7.377 3.155 1.00 0.00 C ATOM 0 H ILE A 11 -11.063 -10.181 5.106 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.243 -10.603 5.203 1.00 0.00 H new ATOM 0 HB ILE A 11 -10.004 -8.138 5.635 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -8.451 -8.908 3.133 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -10.069 -9.524 3.408 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.976 -6.849 5.037 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.714 -7.807 6.514 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.039 -8.360 4.963 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -10.142 -7.428 2.078 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.928 -7.192 3.658 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -9.285 -6.567 3.379 1.00 0.00 H new ATOM 170 N LYS A 12 -7.512 -10.465 7.564 1.00 0.00 N ATOM 171 CA LYS A 12 -7.083 -10.408 8.989 1.00 0.00 C ATOM 172 C LYS A 12 -6.327 -9.097 9.214 1.00 0.00 C ATOM 173 O LYS A 12 -6.332 -8.541 10.295 1.00 0.00 O ATOM 174 CB LYS A 12 -6.161 -11.590 9.299 1.00 0.00 C ATOM 175 CG LYS A 12 -6.828 -12.892 8.852 1.00 0.00 C ATOM 176 CD LYS A 12 -5.924 -14.075 9.203 1.00 0.00 C ATOM 177 CE LYS A 12 -5.631 -14.888 7.941 1.00 0.00 C ATOM 178 NZ LYS A 12 -6.905 -15.439 7.399 1.00 0.00 N ATOM 0 H LYS A 12 -6.844 -10.900 6.928 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.954 -10.458 9.643 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.207 -11.464 8.787 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.947 -11.627 10.367 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.796 -13.003 9.340 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.013 -12.868 7.778 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.993 -13.717 9.641 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.406 -14.705 9.950 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.147 -14.259 7.194 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.940 -15.699 8.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.710 -16.321 6.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.560 -15.634 8.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.335 -14.747 6.752 1.00 0.00 H new ATOM 192 N VAL A 13 -5.688 -8.601 8.187 1.00 0.00 N ATOM 193 CA VAL A 13 -4.934 -7.322 8.301 1.00 0.00 C ATOM 194 C VAL A 13 -5.289 -6.448 7.102 1.00 0.00 C ATOM 195 O VAL A 13 -5.519 -6.937 6.020 1.00 0.00 O ATOM 196 CB VAL A 13 -3.439 -7.604 8.289 1.00 0.00 C ATOM 197 CG1 VAL A 13 -2.706 -6.529 9.092 1.00 0.00 C ATOM 198 CG2 VAL A 13 -3.171 -8.979 8.905 1.00 0.00 C ATOM 0 H VAL A 13 -5.657 -9.034 7.264 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.194 -6.818 9.232 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.078 -7.593 7.260 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.635 -6.734 9.082 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.893 -5.552 8.647 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -3.066 -6.534 10.121 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.100 -9.179 8.896 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.534 -8.994 9.933 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.688 -9.744 8.326 1.00 0.00 H new ATOM 208 N TYR A 14 -5.351 -5.165 7.274 1.00 0.00 N ATOM 209 CA TYR A 14 -5.725 -4.300 6.127 1.00 0.00 C ATOM 210 C TYR A 14 -4.515 -4.016 5.246 1.00 0.00 C ATOM 211 O TYR A 14 -3.719 -3.138 5.514 1.00 0.00 O ATOM 212 CB TYR A 14 -6.300 -2.991 6.647 1.00 0.00 C ATOM 213 CG TYR A 14 -7.795 -3.130 6.890 1.00 0.00 C ATOM 214 CD1 TYR A 14 -8.350 -4.353 7.308 1.00 0.00 C ATOM 215 CD2 TYR A 14 -8.630 -2.023 6.693 1.00 0.00 C ATOM 216 CE1 TYR A 14 -9.730 -4.459 7.522 1.00 0.00 C ATOM 217 CE2 TYR A 14 -10.008 -2.132 6.909 1.00 0.00 C ATOM 218 CZ TYR A 14 -10.558 -3.349 7.323 1.00 0.00 C ATOM 219 OH TYR A 14 -11.918 -3.456 7.534 1.00 0.00 O ATOM 0 H TYR A 14 -5.161 -4.678 8.150 1.00 0.00 H new ATOM 0 HA TYR A 14 -6.473 -4.819 5.527 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.799 -2.708 7.573 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.114 -2.193 5.928 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -7.712 -5.210 7.464 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -8.209 -1.082 6.373 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -10.156 -5.399 7.841 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -10.648 -1.275 6.756 1.00 0.00 H new ATOM 0 HH TYR A 14 -12.312 -2.560 7.587 1.00 0.00 H new ATOM 229 N GLY A 15 -4.397 -4.746 4.179 1.00 0.00 N ATOM 230 CA GLY A 15 -3.270 -4.530 3.233 1.00 0.00 C ATOM 231 C GLY A 15 -3.605 -3.320 2.375 1.00 0.00 C ATOM 232 O GLY A 15 -4.307 -3.418 1.393 1.00 0.00 O ATOM 0 H GLY A 15 -5.040 -5.493 3.917 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.341 -4.366 3.778 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.122 -5.411 2.609 1.00 0.00 H new ATOM 236 N ARG A 16 -3.125 -2.181 2.765 1.00 0.00 N ATOM 237 CA ARG A 16 -3.437 -0.929 2.011 1.00 0.00 C ATOM 238 C ARG A 16 -2.532 -0.783 0.793 1.00 0.00 C ATOM 239 O ARG A 16 -1.374 -1.145 0.816 1.00 0.00 O ATOM 240 CB ARG A 16 -3.241 0.271 2.948 1.00 0.00 C ATOM 241 CG ARG A 16 -3.621 1.583 2.242 1.00 0.00 C ATOM 242 CD ARG A 16 -5.129 1.625 1.967 1.00 0.00 C ATOM 243 NE ARG A 16 -5.672 2.944 2.395 1.00 0.00 N ATOM 244 CZ ARG A 16 -6.949 3.187 2.289 1.00 0.00 C ATOM 245 NH1 ARG A 16 -7.744 2.286 1.782 1.00 0.00 N ATOM 246 NH2 ARG A 16 -7.427 4.331 2.690 1.00 0.00 N ATOM 0 H ARG A 16 -2.524 -2.055 3.580 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.468 -0.973 1.661 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.852 0.144 3.842 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.202 0.317 3.275 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.334 2.433 2.861 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.071 1.671 1.305 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.321 1.467 0.906 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.631 0.821 2.505 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.046 3.656 2.771 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.367 1.392 1.469 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.743 2.476 1.699 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.803 5.034 3.086 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -8.425 4.523 2.608 1.00 0.00 H new ATOM 260 N MET A 17 -3.071 -0.239 -0.270 1.00 0.00 N ATOM 261 CA MET A 17 -2.275 -0.037 -1.511 1.00 0.00 C ATOM 262 C MET A 17 -2.467 1.393 -2.025 1.00 0.00 C ATOM 263 O MET A 17 -3.583 1.864 -2.169 1.00 0.00 O ATOM 264 CB MET A 17 -2.750 -1.011 -2.588 1.00 0.00 C ATOM 265 CG MET A 17 -3.284 -2.280 -1.927 1.00 0.00 C ATOM 266 SD MET A 17 -3.566 -3.551 -3.187 1.00 0.00 S ATOM 267 CE MET A 17 -1.838 -3.896 -3.606 1.00 0.00 C ATOM 0 H MET A 17 -4.040 0.076 -0.327 1.00 0.00 H new ATOM 0 HA MET A 17 -1.222 -0.211 -1.287 1.00 0.00 H new ATOM 0 HB2 MET A 17 -3.529 -0.548 -3.194 1.00 0.00 H new ATOM 0 HB3 MET A 17 -1.927 -1.257 -3.260 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.573 -2.642 -1.184 1.00 0.00 H new ATOM 0 HG3 MET A 17 -4.213 -2.064 -1.400 1.00 0.00 H new ATOM 0 HE1 MET A 17 -1.620 -3.506 -4.600 1.00 0.00 H new ATOM 0 HE2 MET A 17 -1.184 -3.417 -2.877 1.00 0.00 H new ATOM 0 HE3 MET A 17 -1.669 -4.973 -3.593 1.00 0.00 H new ATOM 277 N ILE A 18 -1.384 2.077 -2.313 1.00 0.00 N ATOM 278 CA ILE A 18 -1.469 3.473 -2.834 1.00 0.00 C ATOM 279 C ILE A 18 -0.946 3.494 -4.276 1.00 0.00 C ATOM 280 O ILE A 18 -0.193 2.627 -4.667 1.00 0.00 O ATOM 281 CB ILE A 18 -0.602 4.397 -1.967 1.00 0.00 C ATOM 282 CG1 ILE A 18 0.493 3.591 -1.284 1.00 0.00 C ATOM 283 CG2 ILE A 18 -1.466 5.066 -0.897 1.00 0.00 C ATOM 284 CD1 ILE A 18 1.432 4.533 -0.528 1.00 0.00 C ATOM 0 H ILE A 18 -0.435 1.720 -2.207 1.00 0.00 H new ATOM 0 HA ILE A 18 -2.503 3.817 -2.806 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.153 5.157 -2.606 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.052 2.871 -0.594 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.054 3.020 -2.025 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.845 5.720 -0.285 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -2.249 5.653 -1.376 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.920 4.302 -0.266 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.215 3.952 -0.040 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.884 5.235 -1.228 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.867 5.084 0.224 1.00 0.00 H new ATOM 296 N PRO A 19 -1.332 4.470 -5.070 1.00 0.00 N ATOM 297 CA PRO A 19 -2.255 5.567 -4.661 1.00 0.00 C ATOM 298 C PRO A 19 -3.718 5.139 -4.749 1.00 0.00 C ATOM 299 O PRO A 19 -4.619 5.891 -4.434 1.00 0.00 O ATOM 300 CB PRO A 19 -1.961 6.670 -5.676 1.00 0.00 C ATOM 301 CG PRO A 19 -1.519 5.960 -6.913 1.00 0.00 C ATOM 302 CD PRO A 19 -0.916 4.621 -6.474 1.00 0.00 C ATOM 0 HA PRO A 19 -2.103 5.872 -3.626 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -2.847 7.276 -5.866 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.186 7.344 -5.311 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.361 5.801 -7.587 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.784 6.554 -7.456 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.286 3.799 -7.088 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.170 4.625 -6.568 1.00 0.00 H new ATOM 310 N CYS A 20 -3.958 3.930 -5.173 1.00 0.00 N ATOM 311 CA CYS A 20 -5.358 3.446 -5.278 1.00 0.00 C ATOM 312 C CYS A 20 -6.057 3.687 -3.944 1.00 0.00 C ATOM 313 O CYS A 20 -7.232 3.992 -3.889 1.00 0.00 O ATOM 314 CB CYS A 20 -5.353 1.950 -5.597 1.00 0.00 C ATOM 315 SG CYS A 20 -7.009 1.434 -6.113 1.00 0.00 S ATOM 0 H CYS A 20 -3.243 3.257 -5.451 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.883 3.978 -6.071 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.633 1.739 -6.387 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.041 1.382 -4.721 1.00 0.00 H new ATOM 0 HG CYS A 20 -7.243 0.230 -5.681 1.00 0.00 H new ATOM 320 N LYS A 21 -5.338 3.549 -2.865 1.00 0.00 N ATOM 321 CA LYS A 21 -5.946 3.763 -1.527 1.00 0.00 C ATOM 322 C LYS A 21 -6.923 2.626 -1.270 1.00 0.00 C ATOM 323 O LYS A 21 -7.920 2.784 -0.593 1.00 0.00 O ATOM 324 CB LYS A 21 -6.686 5.106 -1.500 1.00 0.00 C ATOM 325 CG LYS A 21 -6.325 5.861 -0.221 1.00 0.00 C ATOM 326 CD LYS A 21 -7.069 7.196 -0.188 1.00 0.00 C ATOM 327 CE LYS A 21 -6.079 8.339 -0.413 1.00 0.00 C ATOM 328 NZ LYS A 21 -5.148 8.425 0.748 1.00 0.00 N ATOM 0 H LYS A 21 -4.350 3.296 -2.855 1.00 0.00 H new ATOM 0 HA LYS A 21 -5.175 3.780 -0.757 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -6.417 5.699 -2.374 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -7.762 4.941 -1.546 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -6.588 5.264 0.652 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.249 6.031 -0.178 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -7.841 7.213 -0.957 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -7.572 7.320 0.771 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.517 8.172 -1.332 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.615 9.280 -0.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.829 9.408 0.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -5.639 8.115 1.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -4.325 7.812 0.579 1.00 0.00 H new ATOM 342 N HIS A 22 -6.643 1.479 -1.826 1.00 0.00 N ATOM 343 CA HIS A 22 -7.551 0.314 -1.643 1.00 0.00 C ATOM 344 C HIS A 22 -6.991 -0.617 -0.571 1.00 0.00 C ATOM 345 O HIS A 22 -5.841 -0.511 -0.193 1.00 0.00 O ATOM 346 CB HIS A 22 -7.666 -0.451 -2.960 1.00 0.00 C ATOM 347 CG HIS A 22 -8.589 0.284 -3.893 1.00 0.00 C ATOM 348 ND1 HIS A 22 -9.002 -0.261 -5.099 1.00 0.00 N ATOM 349 CD2 HIS A 22 -9.193 1.517 -3.812 1.00 0.00 C ATOM 350 CE1 HIS A 22 -9.819 0.629 -5.691 1.00 0.00 C ATOM 351 NE2 HIS A 22 -9.967 1.726 -4.947 1.00 0.00 N ATOM 0 H HIS A 22 -5.820 1.299 -2.402 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.534 0.671 -1.335 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.682 -0.559 -3.416 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -8.044 -1.457 -2.776 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -8.735 -1.173 -5.471 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -9.083 2.214 -2.994 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -10.295 0.475 -6.648 1.00 0.00 H new ATOM 359 N VAL A 23 -7.796 -1.535 -0.086 1.00 0.00 N ATOM 360 CA VAL A 23 -7.309 -2.481 0.960 1.00 0.00 C ATOM 361 C VAL A 23 -7.471 -3.922 0.492 1.00 0.00 C ATOM 362 O VAL A 23 -8.229 -4.224 -0.407 1.00 0.00 O ATOM 363 CB VAL A 23 -8.108 -2.319 2.246 1.00 0.00 C ATOM 364 CG1 VAL A 23 -7.176 -2.451 3.449 1.00 0.00 C ATOM 365 CG2 VAL A 23 -8.786 -0.950 2.265 1.00 0.00 C ATOM 0 H VAL A 23 -8.766 -1.667 -0.371 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.258 -2.256 1.140 1.00 0.00 H new ATOM 0 HB VAL A 23 -8.871 -3.096 2.295 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -7.750 -2.335 4.368 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.704 -3.433 3.438 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -6.408 -1.679 3.401 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.356 -0.839 3.187 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.029 -0.168 2.211 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -9.457 -0.865 1.411 1.00 0.00 H new ATOM 375 N PHE A 24 -6.768 -4.812 1.129 1.00 0.00 N ATOM 376 CA PHE A 24 -6.856 -6.256 0.781 1.00 0.00 C ATOM 377 C PHE A 24 -6.262 -7.053 1.932 1.00 0.00 C ATOM 378 O PHE A 24 -6.037 -6.540 3.008 1.00 0.00 O ATOM 379 CB PHE A 24 -6.033 -6.561 -0.472 1.00 0.00 C ATOM 380 CG PHE A 24 -6.581 -5.817 -1.658 1.00 0.00 C ATOM 381 CD1 PHE A 24 -6.120 -4.530 -1.938 1.00 0.00 C ATOM 382 CD2 PHE A 24 -7.536 -6.416 -2.484 1.00 0.00 C ATOM 383 CE1 PHE A 24 -6.610 -3.836 -3.045 1.00 0.00 C ATOM 384 CE2 PHE A 24 -8.033 -5.724 -3.591 1.00 0.00 C ATOM 385 CZ PHE A 24 -7.570 -4.432 -3.876 1.00 0.00 C ATOM 0 H PHE A 24 -6.124 -4.596 1.890 1.00 0.00 H new ATOM 0 HA PHE A 24 -7.899 -6.517 0.600 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.993 -6.280 -0.308 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -6.046 -7.633 -0.670 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -5.383 -4.070 -1.297 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -7.889 -7.413 -2.267 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -6.250 -2.841 -3.262 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -8.774 -6.185 -4.227 1.00 0.00 H new ATOM 0 HZ PHE A 24 -7.951 -3.897 -4.733 1.00 0.00 H new ATOM 395 N CYS A 25 -5.962 -8.292 1.699 1.00 0.00 N ATOM 396 CA CYS A 25 -5.331 -9.109 2.764 1.00 0.00 C ATOM 397 C CYS A 25 -3.834 -8.827 2.713 1.00 0.00 C ATOM 398 O CYS A 25 -3.174 -9.149 1.745 1.00 0.00 O ATOM 399 CB CYS A 25 -5.590 -10.592 2.494 1.00 0.00 C ATOM 400 SG CYS A 25 -6.166 -10.774 0.804 1.00 0.00 S ATOM 0 H CYS A 25 -6.126 -8.777 0.817 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.740 -8.862 3.744 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.678 -11.169 2.647 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.333 -10.979 3.191 1.00 0.00 H new ATOM 0 HG CYS A 25 -5.468 -11.692 0.204 1.00 0.00 H new ATOM 405 N TYR A 26 -3.288 -8.213 3.725 1.00 0.00 N ATOM 406 CA TYR A 26 -1.833 -7.902 3.697 1.00 0.00 C ATOM 407 C TYR A 26 -1.057 -9.146 3.264 1.00 0.00 C ATOM 408 O TYR A 26 0.094 -9.068 2.892 1.00 0.00 O ATOM 409 CB TYR A 26 -1.378 -7.435 5.082 1.00 0.00 C ATOM 410 CG TYR A 26 0.054 -6.940 5.026 1.00 0.00 C ATOM 411 CD1 TYR A 26 0.410 -5.856 4.204 1.00 0.00 C ATOM 412 CD2 TYR A 26 1.031 -7.568 5.807 1.00 0.00 C ATOM 413 CE1 TYR A 26 1.738 -5.413 4.168 1.00 0.00 C ATOM 414 CE2 TYR A 26 2.356 -7.124 5.769 1.00 0.00 C ATOM 415 CZ TYR A 26 2.711 -6.047 4.950 1.00 0.00 C ATOM 416 OH TYR A 26 4.019 -5.609 4.913 1.00 0.00 O ATOM 0 H TYR A 26 -3.783 -7.915 4.565 1.00 0.00 H new ATOM 0 HA TYR A 26 -1.640 -7.102 2.983 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -2.032 -6.639 5.438 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -1.459 -8.256 5.795 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -0.340 -5.366 3.601 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.760 -8.399 6.442 1.00 0.00 H new ATOM 0 HE1 TYR A 26 2.012 -4.581 3.536 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.106 -7.613 6.373 1.00 0.00 H new ATOM 0 HH TYR A 26 4.565 -6.157 5.515 1.00 0.00 H new ATOM 426 N ASP A 27 -1.687 -10.289 3.278 1.00 0.00 N ATOM 427 CA ASP A 27 -0.989 -11.524 2.832 1.00 0.00 C ATOM 428 C ASP A 27 -0.997 -11.557 1.304 1.00 0.00 C ATOM 429 O ASP A 27 -0.008 -11.858 0.660 1.00 0.00 O ATOM 430 CB ASP A 27 -1.709 -12.758 3.383 1.00 0.00 C ATOM 431 CG ASP A 27 -1.619 -12.761 4.910 1.00 0.00 C ATOM 432 OD1 ASP A 27 -2.097 -11.815 5.515 1.00 0.00 O ATOM 433 OD2 ASP A 27 -1.073 -13.709 5.449 1.00 0.00 O ATOM 0 H ASP A 27 -2.653 -10.419 3.579 1.00 0.00 H new ATOM 0 HA ASP A 27 0.037 -11.527 3.201 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.753 -12.753 3.070 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -1.259 -13.665 2.980 1.00 0.00 H new ATOM 438 N CYS A 28 -2.105 -11.226 0.712 1.00 0.00 N ATOM 439 CA CYS A 28 -2.161 -11.211 -0.768 1.00 0.00 C ATOM 440 C CYS A 28 -1.600 -9.880 -1.248 1.00 0.00 C ATOM 441 O CYS A 28 -1.126 -9.752 -2.362 1.00 0.00 O ATOM 442 CB CYS A 28 -3.608 -11.359 -1.249 1.00 0.00 C ATOM 443 SG CYS A 28 -4.361 -12.826 -0.499 1.00 0.00 S ATOM 0 H CYS A 28 -2.970 -10.967 1.187 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.579 -12.041 -1.168 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.181 -10.470 -0.985 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.632 -11.442 -2.336 1.00 0.00 H new ATOM 0 HG CYS A 28 -5.456 -13.125 -1.134 1.00 0.00 H new ATOM 448 N ALA A 29 -1.631 -8.887 -0.403 1.00 0.00 N ATOM 449 CA ALA A 29 -1.086 -7.574 -0.797 1.00 0.00 C ATOM 450 C ALA A 29 0.428 -7.706 -0.905 1.00 0.00 C ATOM 451 O ALA A 29 1.045 -7.144 -1.788 1.00 0.00 O ATOM 452 CB ALA A 29 -1.467 -6.523 0.255 1.00 0.00 C ATOM 0 H ALA A 29 -2.012 -8.936 0.542 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.495 -7.256 -1.756 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.064 -5.553 -0.037 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.553 -6.458 0.328 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.055 -6.811 1.222 1.00 0.00 H new ATOM 458 N ILE A 30 1.038 -8.468 -0.034 1.00 0.00 N ATOM 459 CA ILE A 30 2.506 -8.631 -0.127 1.00 0.00 C ATOM 460 C ILE A 30 2.815 -9.551 -1.296 1.00 0.00 C ATOM 461 O ILE A 30 3.769 -9.344 -2.019 1.00 0.00 O ATOM 462 CB ILE A 30 3.074 -9.188 1.181 1.00 0.00 C ATOM 463 CG1 ILE A 30 2.543 -10.594 1.480 1.00 0.00 C ATOM 464 CG2 ILE A 30 2.672 -8.255 2.314 1.00 0.00 C ATOM 465 CD1 ILE A 30 3.309 -11.189 2.665 1.00 0.00 C ATOM 0 H ILE A 30 0.584 -8.975 0.726 1.00 0.00 H new ATOM 0 HA ILE A 30 2.977 -7.662 -0.294 1.00 0.00 H new ATOM 0 HB ILE A 30 4.158 -9.254 1.087 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.478 -10.551 1.707 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.657 -11.231 0.603 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.068 -8.635 3.256 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.075 -7.260 2.126 1.00 0.00 H new ATOM 0 HG23 ILE A 30 1.585 -8.201 2.373 1.00 0.00 H new ATOM 0 HD11 ILE A 30 2.931 -12.189 2.877 1.00 0.00 H new ATOM 0 HD12 ILE A 30 4.370 -11.246 2.421 1.00 0.00 H new ATOM 0 HD13 ILE A 30 3.172 -10.556 3.542 1.00 0.00 H new ATOM 477 N LEU A 31 2.008 -10.553 -1.516 1.00 0.00 N ATOM 478 CA LEU A 31 2.287 -11.436 -2.678 1.00 0.00 C ATOM 479 C LEU A 31 2.401 -10.537 -3.903 1.00 0.00 C ATOM 480 O LEU A 31 3.235 -10.730 -4.766 1.00 0.00 O ATOM 481 CB LEU A 31 1.149 -12.439 -2.874 1.00 0.00 C ATOM 482 CG LEU A 31 1.380 -13.658 -1.975 1.00 0.00 C ATOM 483 CD1 LEU A 31 0.045 -14.345 -1.682 1.00 0.00 C ATOM 484 CD2 LEU A 31 2.311 -14.647 -2.681 1.00 0.00 C ATOM 0 H LEU A 31 1.189 -10.793 -0.957 1.00 0.00 H new ATOM 0 HA LEU A 31 3.205 -12.002 -2.517 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.194 -11.972 -2.633 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.099 -12.748 -3.918 1.00 0.00 H new ATOM 0 HG LEU A 31 1.834 -13.331 -1.039 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.214 -15.211 -1.042 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.621 -13.646 -1.177 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -0.411 -14.668 -2.618 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.474 -15.514 -2.040 1.00 0.00 H new ATOM 0 HD22 LEU A 31 1.857 -14.969 -3.618 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.266 -14.164 -2.888 1.00 0.00 H new ATOM 496 N HIS A 32 1.571 -9.530 -3.967 1.00 0.00 N ATOM 497 CA HIS A 32 1.628 -8.591 -5.116 1.00 0.00 C ATOM 498 C HIS A 32 2.942 -7.810 -5.063 1.00 0.00 C ATOM 499 O HIS A 32 3.592 -7.606 -6.068 1.00 0.00 O ATOM 500 CB HIS A 32 0.447 -7.625 -5.049 1.00 0.00 C ATOM 501 CG HIS A 32 -0.693 -8.189 -5.849 1.00 0.00 C ATOM 502 ND1 HIS A 32 -0.787 -8.017 -7.223 1.00 0.00 N ATOM 503 CD2 HIS A 32 -1.786 -8.938 -5.488 1.00 0.00 C ATOM 504 CE1 HIS A 32 -1.902 -8.650 -7.635 1.00 0.00 C ATOM 505 NE2 HIS A 32 -2.543 -9.226 -6.617 1.00 0.00 N ATOM 0 H HIS A 32 0.856 -9.320 -3.270 1.00 0.00 H new ATOM 0 HA HIS A 32 1.576 -9.151 -6.050 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.142 -7.475 -4.013 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.736 -6.650 -5.441 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.021 -9.254 -4.482 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.236 -8.687 -8.662 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -3.408 -9.765 -6.659 1.00 0.00 H new ATOM 514 N GLU A 33 3.344 -7.376 -3.898 1.00 0.00 N ATOM 515 CA GLU A 33 4.623 -6.615 -3.801 1.00 0.00 C ATOM 516 C GLU A 33 5.766 -7.514 -4.264 1.00 0.00 C ATOM 517 O GLU A 33 6.723 -7.061 -4.860 1.00 0.00 O ATOM 518 CB GLU A 33 4.851 -6.139 -2.353 1.00 0.00 C ATOM 519 CG GLU A 33 5.924 -6.981 -1.646 1.00 0.00 C ATOM 520 CD GLU A 33 5.960 -6.605 -0.163 1.00 0.00 C ATOM 521 OE1 GLU A 33 6.059 -5.424 0.125 1.00 0.00 O ATOM 522 OE2 GLU A 33 5.887 -7.504 0.658 1.00 0.00 O ATOM 0 H GLU A 33 2.848 -7.514 -3.018 1.00 0.00 H new ATOM 0 HA GLU A 33 4.579 -5.732 -4.439 1.00 0.00 H new ATOM 0 HB2 GLU A 33 5.153 -5.092 -2.356 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.915 -6.199 -1.797 1.00 0.00 H new ATOM 0 HG2 GLU A 33 5.704 -8.043 -1.759 1.00 0.00 H new ATOM 0 HG3 GLU A 33 6.899 -6.807 -2.102 1.00 0.00 H new ATOM 529 N LYS A 34 5.669 -8.786 -4.004 1.00 0.00 N ATOM 530 CA LYS A 34 6.746 -9.713 -4.437 1.00 0.00 C ATOM 531 C LYS A 34 6.595 -9.987 -5.934 1.00 0.00 C ATOM 532 O LYS A 34 7.528 -10.395 -6.597 1.00 0.00 O ATOM 533 CB LYS A 34 6.634 -11.028 -3.663 1.00 0.00 C ATOM 534 CG LYS A 34 7.431 -10.921 -2.361 1.00 0.00 C ATOM 535 CD LYS A 34 6.809 -11.836 -1.305 1.00 0.00 C ATOM 536 CE LYS A 34 7.711 -11.879 -0.070 1.00 0.00 C ATOM 537 NZ LYS A 34 8.867 -12.783 -0.331 1.00 0.00 N ATOM 0 H LYS A 34 4.891 -9.223 -3.511 1.00 0.00 H new ATOM 0 HA LYS A 34 7.719 -9.263 -4.240 1.00 0.00 H new ATOM 0 HB2 LYS A 34 5.589 -11.247 -3.445 1.00 0.00 H new ATOM 0 HB3 LYS A 34 7.013 -11.852 -4.268 1.00 0.00 H new ATOM 0 HG2 LYS A 34 8.470 -11.202 -2.534 1.00 0.00 H new ATOM 0 HG3 LYS A 34 7.434 -9.890 -2.008 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.818 -11.473 -1.032 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.680 -12.840 -1.709 1.00 0.00 H new ATOM 0 HE2 LYS A 34 8.066 -10.877 0.169 1.00 0.00 H new ATOM 0 HE3 LYS A 34 7.147 -12.232 0.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 9.376 -12.961 0.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.522 -13.684 -0.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 9.510 -12.335 -1.015 1.00 0.00 H new ATOM 614 N MET A 39 0.571 -3.357 -9.408 1.00 0.00 N ATOM 615 CA MET A 39 -0.787 -3.658 -9.945 1.00 0.00 C ATOM 616 C MET A 39 -1.715 -4.117 -8.817 1.00 0.00 C ATOM 617 O MET A 39 -1.523 -5.158 -8.221 1.00 0.00 O ATOM 618 CB MET A 39 -0.690 -4.754 -11.004 1.00 0.00 C ATOM 619 CG MET A 39 -0.265 -6.066 -10.343 1.00 0.00 C ATOM 620 SD MET A 39 0.684 -7.057 -11.522 1.00 0.00 S ATOM 621 CE MET A 39 -0.557 -7.094 -12.839 1.00 0.00 C ATOM 0 HA MET A 39 -1.196 -2.752 -10.393 1.00 0.00 H new ATOM 0 HB2 MET A 39 -1.652 -4.880 -11.501 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.031 -4.471 -11.771 1.00 0.00 H new ATOM 0 HG2 MET A 39 0.336 -5.861 -9.457 1.00 0.00 H new ATOM 0 HG3 MET A 39 -1.143 -6.619 -10.011 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.349 -7.926 -13.512 1.00 0.00 H new ATOM 0 HE2 MET A 39 -1.548 -7.220 -12.402 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.523 -6.158 -13.397 1.00 0.00 H new ATOM 631 N CYS A 40 -2.720 -3.339 -8.525 1.00 0.00 N ATOM 632 CA CYS A 40 -3.670 -3.715 -7.436 1.00 0.00 C ATOM 633 C CYS A 40 -4.271 -5.101 -7.753 1.00 0.00 C ATOM 634 O CYS A 40 -4.479 -5.424 -8.905 1.00 0.00 O ATOM 635 CB CYS A 40 -4.792 -2.672 -7.360 1.00 0.00 C ATOM 636 SG CYS A 40 -5.152 -2.285 -5.631 1.00 0.00 S ATOM 0 H CYS A 40 -2.926 -2.457 -8.994 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.147 -3.752 -6.480 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -4.496 -1.767 -7.891 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -5.688 -3.052 -7.851 1.00 0.00 H new ATOM 0 HG CYS A 40 -4.330 -2.934 -4.861 1.00 0.00 H new ATOM 641 N PRO A 41 -4.553 -5.922 -6.758 1.00 0.00 N ATOM 642 CA PRO A 41 -5.135 -7.276 -6.997 1.00 0.00 C ATOM 643 C PRO A 41 -6.377 -7.233 -7.886 1.00 0.00 C ATOM 644 O PRO A 41 -6.586 -8.101 -8.709 1.00 0.00 O ATOM 645 CB PRO A 41 -5.520 -7.783 -5.607 1.00 0.00 C ATOM 646 CG PRO A 41 -4.708 -6.992 -4.640 1.00 0.00 C ATOM 647 CD PRO A 41 -4.356 -5.668 -5.319 1.00 0.00 C ATOM 0 HA PRO A 41 -4.420 -7.916 -7.514 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -6.586 -7.647 -5.424 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -5.313 -8.849 -5.510 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -5.268 -6.816 -3.722 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.804 -7.534 -4.363 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.998 -4.860 -4.968 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.328 -5.374 -5.106 1.00 0.00 H new ATOM 655 N GLY A 42 -7.208 -6.240 -7.704 1.00 0.00 N ATOM 656 CA GLY A 42 -8.461 -6.146 -8.523 1.00 0.00 C ATOM 657 C GLY A 42 -8.504 -4.825 -9.292 1.00 0.00 C ATOM 658 O GLY A 42 -9.203 -4.697 -10.278 1.00 0.00 O ATOM 0 H GLY A 42 -7.077 -5.490 -7.026 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.509 -6.981 -9.222 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.333 -6.223 -7.874 1.00 0.00 H new ATOM 662 N CYS A 43 -7.779 -3.839 -8.847 1.00 0.00 N ATOM 663 CA CYS A 43 -7.795 -2.526 -9.547 1.00 0.00 C ATOM 664 C CYS A 43 -6.640 -2.447 -10.546 1.00 0.00 C ATOM 665 O CYS A 43 -6.622 -1.601 -11.418 1.00 0.00 O ATOM 666 CB CYS A 43 -7.655 -1.416 -8.510 1.00 0.00 C ATOM 667 SG CYS A 43 -8.005 -2.099 -6.872 1.00 0.00 S ATOM 0 H CYS A 43 -7.175 -3.886 -8.027 1.00 0.00 H new ATOM 0 HA CYS A 43 -8.733 -2.413 -10.090 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -6.648 -0.999 -8.538 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -8.344 -0.601 -8.734 1.00 0.00 H new ATOM 0 HG CYS A 43 -6.904 -2.163 -6.184 1.00 0.00 H new ATOM 672 N SER A 44 -5.676 -3.317 -10.429 1.00 0.00 N ATOM 673 CA SER A 44 -4.526 -3.282 -11.376 1.00 0.00 C ATOM 674 C SER A 44 -4.013 -1.845 -11.500 1.00 0.00 C ATOM 675 O SER A 44 -3.601 -1.411 -12.557 1.00 0.00 O ATOM 676 CB SER A 44 -4.980 -3.781 -12.748 1.00 0.00 C ATOM 677 OG SER A 44 -5.586 -2.711 -13.461 1.00 0.00 O ATOM 0 H SER A 44 -5.634 -4.049 -9.720 1.00 0.00 H new ATOM 0 HA SER A 44 -3.727 -3.923 -11.003 1.00 0.00 H new ATOM 0 HB2 SER A 44 -4.128 -4.169 -13.307 1.00 0.00 H new ATOM 0 HB3 SER A 44 -5.687 -4.603 -12.633 1.00 0.00 H new ATOM 0 HG SER A 44 -6.204 -2.233 -12.870 1.00 0.00 H new ATOM 683 N ASP A 45 -4.030 -1.107 -10.424 1.00 0.00 N ATOM 684 CA ASP A 45 -3.541 0.296 -10.470 1.00 0.00 C ATOM 685 C ASP A 45 -2.051 0.309 -10.130 1.00 0.00 C ATOM 686 O ASP A 45 -1.539 -0.624 -9.552 1.00 0.00 O ATOM 687 CB ASP A 45 -4.308 1.141 -9.449 1.00 0.00 C ATOM 688 CG ASP A 45 -5.254 2.094 -10.181 1.00 0.00 C ATOM 689 OD1 ASP A 45 -5.981 1.630 -11.044 1.00 0.00 O ATOM 690 OD2 ASP A 45 -5.237 3.272 -9.866 1.00 0.00 O ATOM 0 H ASP A 45 -4.363 -1.419 -9.512 1.00 0.00 H new ATOM 0 HA ASP A 45 -3.698 0.711 -11.466 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -4.874 0.495 -8.778 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -3.610 1.707 -8.832 1.00 0.00 H new ATOM 695 N PRO A 46 -1.358 1.355 -10.482 1.00 0.00 N ATOM 696 CA PRO A 46 0.102 1.468 -10.206 1.00 0.00 C ATOM 697 C PRO A 46 0.414 1.357 -8.708 1.00 0.00 C ATOM 698 O PRO A 46 0.710 2.332 -8.044 1.00 0.00 O ATOM 699 CB PRO A 46 0.485 2.850 -10.760 1.00 0.00 C ATOM 700 CG PRO A 46 -0.801 3.592 -10.934 1.00 0.00 C ATOM 701 CD PRO A 46 -1.880 2.540 -11.174 1.00 0.00 C ATOM 0 HA PRO A 46 0.669 0.661 -10.669 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.149 3.375 -10.074 1.00 0.00 H new ATOM 0 HB3 PRO A 46 1.014 2.758 -11.708 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -1.029 4.186 -10.049 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -0.739 4.283 -11.775 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -2.842 2.851 -10.768 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -2.029 2.352 -12.237 1.00 0.00 H new ATOM 709 N VAL A 47 0.348 0.168 -8.168 1.00 0.00 N ATOM 710 CA VAL A 47 0.642 -0.008 -6.714 1.00 0.00 C ATOM 711 C VAL A 47 1.934 0.728 -6.357 1.00 0.00 C ATOM 712 O VAL A 47 3.018 0.196 -6.490 1.00 0.00 O ATOM 713 CB VAL A 47 0.806 -1.490 -6.401 1.00 0.00 C ATOM 714 CG1 VAL A 47 1.028 -1.669 -4.902 1.00 0.00 C ATOM 715 CG2 VAL A 47 -0.455 -2.224 -6.836 1.00 0.00 C ATOM 0 H VAL A 47 0.104 -0.687 -8.669 1.00 0.00 H new ATOM 0 HA VAL A 47 -0.183 0.400 -6.130 1.00 0.00 H new ATOM 0 HB VAL A 47 1.665 -1.896 -6.935 1.00 0.00 H new ATOM 0 HG11 VAL A 47 1.146 -2.729 -4.676 1.00 0.00 H new ATOM 0 HG12 VAL A 47 1.927 -1.132 -4.601 1.00 0.00 H new ATOM 0 HG13 VAL A 47 0.170 -1.275 -4.357 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -0.351 -3.287 -6.618 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -1.313 -1.825 -6.295 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -0.605 -2.087 -7.907 1.00 0.00 H new ATOM 725 N GLN A 48 1.832 1.944 -5.895 1.00 0.00 N ATOM 726 CA GLN A 48 3.056 2.699 -5.521 1.00 0.00 C ATOM 727 C GLN A 48 3.717 1.987 -4.347 1.00 0.00 C ATOM 728 O GLN A 48 4.837 1.524 -4.440 1.00 0.00 O ATOM 729 CB GLN A 48 2.682 4.129 -5.121 1.00 0.00 C ATOM 730 CG GLN A 48 3.868 4.795 -4.421 1.00 0.00 C ATOM 731 CD GLN A 48 3.900 6.283 -4.778 1.00 0.00 C ATOM 732 OE1 GLN A 48 4.586 6.684 -5.697 1.00 0.00 O ATOM 733 NE2 GLN A 48 3.182 7.123 -4.085 1.00 0.00 N ATOM 0 H GLN A 48 0.954 2.445 -5.761 1.00 0.00 H new ATOM 0 HA GLN A 48 3.743 2.744 -6.366 1.00 0.00 H new ATOM 0 HB2 GLN A 48 2.400 4.702 -6.004 1.00 0.00 H new ATOM 0 HB3 GLN A 48 1.816 4.117 -4.459 1.00 0.00 H new ATOM 0 HG2 GLN A 48 3.784 4.671 -3.341 1.00 0.00 H new ATOM 0 HG3 GLN A 48 4.799 4.317 -4.725 1.00 0.00 H new ATOM 0 HE21 GLN A 48 2.606 6.786 -3.313 1.00 0.00 H new ATOM 0 HE22 GLN A 48 3.196 8.117 -4.315 1.00 0.00 H new ATOM 742 N ARG A 49 3.028 1.882 -3.247 1.00 0.00 N ATOM 743 CA ARG A 49 3.624 1.183 -2.078 1.00 0.00 C ATOM 744 C ARG A 49 2.519 0.542 -1.235 1.00 0.00 C ATOM 745 O ARG A 49 1.491 1.126 -0.989 1.00 0.00 O ATOM 746 CB ARG A 49 4.447 2.187 -1.248 1.00 0.00 C ATOM 747 CG ARG A 49 4.012 2.188 0.226 1.00 0.00 C ATOM 748 CD ARG A 49 4.916 3.139 1.013 1.00 0.00 C ATOM 749 NE ARG A 49 6.198 2.452 1.335 1.00 0.00 N ATOM 750 CZ ARG A 49 7.209 3.138 1.793 1.00 0.00 C ATOM 751 NH1 ARG A 49 7.098 4.425 1.971 1.00 0.00 N ATOM 752 NH2 ARG A 49 8.332 2.535 2.073 1.00 0.00 N ATOM 0 H ARG A 49 2.086 2.247 -3.107 1.00 0.00 H new ATOM 0 HA ARG A 49 4.288 0.390 -2.420 1.00 0.00 H new ATOM 0 HB2 ARG A 49 5.505 1.936 -1.316 1.00 0.00 H new ATOM 0 HB3 ARG A 49 4.329 3.188 -1.664 1.00 0.00 H new ATOM 0 HG2 ARG A 49 2.972 2.501 0.311 1.00 0.00 H new ATOM 0 HG3 ARG A 49 4.076 1.181 0.638 1.00 0.00 H new ATOM 0 HD2 ARG A 49 5.110 4.039 0.430 1.00 0.00 H new ATOM 0 HD3 ARG A 49 4.419 3.454 1.931 1.00 0.00 H new ATOM 0 HE ARG A 49 6.285 1.445 1.197 1.00 0.00 H new ATOM 0 HH11 ARG A 49 6.220 4.896 1.752 1.00 0.00 H new ATOM 0 HH12 ARG A 49 7.889 4.960 2.329 1.00 0.00 H new ATOM 0 HH21 ARG A 49 8.419 1.528 1.934 1.00 0.00 H new ATOM 0 HH22 ARG A 49 9.123 3.070 2.431 1.00 0.00 H new ATOM 766 N ILE A 50 2.728 -0.656 -0.781 1.00 0.00 N ATOM 767 CA ILE A 50 1.696 -1.325 0.048 1.00 0.00 C ATOM 768 C ILE A 50 1.998 -1.099 1.516 1.00 0.00 C ATOM 769 O ILE A 50 3.139 -1.011 1.925 1.00 0.00 O ATOM 770 CB ILE A 50 1.691 -2.820 -0.220 1.00 0.00 C ATOM 771 CG1 ILE A 50 1.961 -3.062 -1.698 1.00 0.00 C ATOM 772 CG2 ILE A 50 0.332 -3.405 0.163 1.00 0.00 C ATOM 773 CD1 ILE A 50 1.733 -4.537 -2.014 1.00 0.00 C ATOM 0 H ILE A 50 3.572 -1.203 -0.949 1.00 0.00 H new ATOM 0 HA ILE A 50 0.723 -0.906 -0.206 1.00 0.00 H new ATOM 0 HB ILE A 50 2.466 -3.304 0.375 1.00 0.00 H new ATOM 0 HG12 ILE A 50 1.303 -2.441 -2.307 1.00 0.00 H new ATOM 0 HG13 ILE A 50 2.984 -2.779 -1.944 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.330 -4.478 -0.030 1.00 0.00 H new ATOM 0 HG22 ILE A 50 0.144 -3.226 1.222 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -0.449 -2.929 -0.429 1.00 0.00 H new ATOM 0 HD11 ILE A 50 1.925 -4.716 -3.072 1.00 0.00 H new ATOM 0 HD12 ILE A 50 2.409 -5.146 -1.414 1.00 0.00 H new ATOM 0 HD13 ILE A 50 0.702 -4.804 -1.782 1.00 0.00 H new ATOM 785 N GLU A 51 0.978 -1.008 2.307 1.00 0.00 N ATOM 786 CA GLU A 51 1.178 -0.792 3.764 1.00 0.00 C ATOM 787 C GLU A 51 0.169 -1.620 4.553 1.00 0.00 C ATOM 788 O GLU A 51 -0.944 -1.836 4.125 1.00 0.00 O ATOM 789 CB GLU A 51 1.007 0.690 4.079 1.00 0.00 C ATOM 790 CG GLU A 51 1.993 1.481 3.224 1.00 0.00 C ATOM 791 CD GLU A 51 1.992 2.948 3.659 1.00 0.00 C ATOM 792 OE1 GLU A 51 1.041 3.640 3.337 1.00 0.00 O ATOM 793 OE2 GLU A 51 2.943 3.353 4.306 1.00 0.00 O ATOM 0 H GLU A 51 0.005 -1.074 2.009 1.00 0.00 H new ATOM 0 HA GLU A 51 2.183 -1.106 4.047 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -0.015 1.007 3.870 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.189 0.876 5.138 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.994 1.062 3.325 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.720 1.404 2.172 1.00 0.00 H new ATOM 800 N GLN A 52 0.559 -2.082 5.708 1.00 0.00 N ATOM 801 CA GLN A 52 -0.364 -2.899 6.543 1.00 0.00 C ATOM 802 C GLN A 52 -1.028 -2.000 7.586 1.00 0.00 C ATOM 803 O GLN A 52 -0.429 -1.066 8.083 1.00 0.00 O ATOM 804 CB GLN A 52 0.422 -4.017 7.239 1.00 0.00 C ATOM 805 CG GLN A 52 0.996 -3.508 8.563 1.00 0.00 C ATOM 806 CD GLN A 52 2.118 -4.440 9.023 1.00 0.00 C ATOM 807 OE1 GLN A 52 3.259 -4.273 8.639 1.00 0.00 O ATOM 808 NE2 GLN A 52 1.840 -5.424 9.835 1.00 0.00 N ATOM 0 H GLN A 52 1.483 -1.928 6.111 1.00 0.00 H new ATOM 0 HA GLN A 52 -1.131 -3.347 5.911 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -0.229 -4.872 7.420 1.00 0.00 H new ATOM 0 HB3 GLN A 52 1.229 -4.362 6.592 1.00 0.00 H new ATOM 0 HG2 GLN A 52 1.378 -2.494 8.441 1.00 0.00 H new ATOM 0 HG3 GLN A 52 0.212 -3.464 9.319 1.00 0.00 H new ATOM 0 HE21 GLN A 52 0.882 -5.564 10.157 1.00 0.00 H new ATOM 0 HE22 GLN A 52 2.580 -6.052 10.147 1.00 0.00 H new ATOM 817 N CYS A 53 -2.264 -2.257 7.912 1.00 0.00 N ATOM 818 CA CYS A 53 -2.955 -1.397 8.909 1.00 0.00 C ATOM 819 C CYS A 53 -4.003 -2.206 9.672 1.00 0.00 C ATOM 820 O CYS A 53 -4.346 -3.310 9.302 1.00 0.00 O ATOM 821 CB CYS A 53 -3.652 -0.253 8.178 1.00 0.00 C ATOM 822 SG CYS A 53 -2.858 1.315 8.606 1.00 0.00 S ATOM 0 H CYS A 53 -2.822 -3.022 7.533 1.00 0.00 H new ATOM 0 HA CYS A 53 -2.220 -1.009 9.614 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -3.605 -0.414 7.101 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -4.707 -0.224 8.450 1.00 0.00 H new ATOM 0 HG CYS A 53 -3.452 2.287 7.980 1.00 0.00 H new ATOM 827 N THR A 54 -4.520 -1.654 10.736 1.00 0.00 N ATOM 828 CA THR A 54 -5.556 -2.373 11.522 1.00 0.00 C ATOM 829 C THR A 54 -6.923 -2.113 10.891 1.00 0.00 C ATOM 830 O THR A 54 -7.131 -1.117 10.227 1.00 0.00 O ATOM 831 CB THR A 54 -5.554 -1.866 12.965 1.00 0.00 C ATOM 832 OG1 THR A 54 -4.812 -0.657 13.039 1.00 0.00 O ATOM 833 CG2 THR A 54 -4.918 -2.915 13.877 1.00 0.00 C ATOM 0 H THR A 54 -4.267 -0.733 11.094 1.00 0.00 H new ATOM 0 HA THR A 54 -5.343 -3.442 11.520 1.00 0.00 H new ATOM 0 HB THR A 54 -6.579 -1.684 13.287 1.00 0.00 H new ATOM 0 HG1 THR A 54 -4.811 -0.330 13.963 1.00 0.00 H new ATOM 0 HG21 THR A 54 -4.918 -2.552 14.905 1.00 0.00 H new ATOM 0 HG22 THR A 54 -5.490 -3.841 13.820 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.893 -3.101 13.558 1.00 0.00 H new ATOM 841 N ARG A 55 -7.854 -3.003 11.078 1.00 0.00 N ATOM 842 CA ARG A 55 -9.200 -2.804 10.472 1.00 0.00 C ATOM 843 C ARG A 55 -9.799 -1.480 10.947 1.00 0.00 C ATOM 844 O ARG A 55 -10.647 -0.907 10.294 1.00 0.00 O ATOM 845 CB ARG A 55 -10.120 -3.958 10.876 1.00 0.00 C ATOM 846 CG ARG A 55 -10.463 -3.841 12.363 1.00 0.00 C ATOM 847 CD ARG A 55 -10.590 -5.240 12.970 1.00 0.00 C ATOM 848 NE ARG A 55 -9.232 -5.784 13.250 1.00 0.00 N ATOM 849 CZ ARG A 55 -9.095 -7.015 13.665 1.00 0.00 C ATOM 850 NH1 ARG A 55 -10.147 -7.767 13.833 1.00 0.00 N ATOM 851 NH2 ARG A 55 -7.905 -7.491 13.910 1.00 0.00 N ATOM 0 H ARG A 55 -7.743 -3.858 11.623 1.00 0.00 H new ATOM 0 HA ARG A 55 -9.101 -2.780 9.387 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -11.032 -3.936 10.279 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -9.632 -4.912 10.678 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -9.688 -3.277 12.882 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -11.396 -3.292 12.490 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -11.173 -5.198 13.890 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -11.123 -5.899 12.284 1.00 0.00 H new ATOM 0 HE ARG A 55 -8.409 -5.196 13.118 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -11.077 -7.394 13.640 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -10.040 -8.728 14.157 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -7.083 -6.902 13.777 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -7.797 -8.452 14.234 1.00 0.00 H new ATOM 865 N GLY A 56 -9.365 -0.991 12.075 1.00 0.00 N ATOM 866 CA GLY A 56 -9.913 0.297 12.586 1.00 0.00 C ATOM 867 C GLY A 56 -8.964 1.438 12.217 1.00 0.00 C ATOM 868 O GLY A 56 -8.971 2.482 12.840 1.00 0.00 O ATOM 0 H GLY A 56 -8.656 -1.426 12.665 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -10.900 0.479 12.160 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -10.036 0.248 13.668 1.00 0.00 H new ATOM 872 N SER A 57 -8.140 1.249 11.215 1.00 0.00 N ATOM 873 CA SER A 57 -7.188 2.327 10.825 1.00 0.00 C ATOM 874 C SER A 57 -7.754 3.121 9.649 1.00 0.00 C ATOM 875 O SER A 57 -7.419 4.273 9.452 1.00 0.00 O ATOM 876 CB SER A 57 -5.853 1.704 10.418 1.00 0.00 C ATOM 877 OG SER A 57 -4.789 2.503 10.920 1.00 0.00 O ATOM 0 H SER A 57 -8.088 0.398 10.655 1.00 0.00 H new ATOM 0 HA SER A 57 -7.039 2.996 11.673 1.00 0.00 H new ATOM 0 HB2 SER A 57 -5.777 0.690 10.810 1.00 0.00 H new ATOM 0 HB3 SER A 57 -5.788 1.632 9.332 1.00 0.00 H new ATOM 0 HG SER A 57 -3.980 2.341 10.390 1.00 0.00 H new ATOM 883 N LEU A 58 -8.598 2.507 8.862 1.00 0.00 N ATOM 884 CA LEU A 58 -9.188 3.208 7.682 1.00 0.00 C ATOM 885 C LEU A 58 -10.692 3.379 7.886 1.00 0.00 C ATOM 886 O LEU A 58 -11.260 2.856 8.825 1.00 0.00 O ATOM 887 CB LEU A 58 -8.940 2.374 6.424 1.00 0.00 C ATOM 888 CG LEU A 58 -7.511 1.824 6.436 1.00 0.00 C ATOM 889 CD1 LEU A 58 -7.263 1.026 5.154 1.00 0.00 C ATOM 890 CD2 LEU A 58 -6.516 2.986 6.500 1.00 0.00 C ATOM 0 H LEU A 58 -8.906 1.543 8.987 1.00 0.00 H new ATOM 0 HA LEU A 58 -8.724 4.188 7.572 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -9.655 1.552 6.375 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -9.096 2.985 5.535 1.00 0.00 H new ATOM 0 HG LEU A 58 -7.380 1.179 7.305 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -6.246 0.634 5.161 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -7.971 0.199 5.098 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -7.395 1.676 4.289 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -5.499 2.594 6.509 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -6.650 3.628 5.630 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -6.690 3.564 7.408 1.00 0.00 H new ATOM 902 N PHE A 59 -11.337 4.107 7.007 1.00 0.00 N ATOM 903 CA PHE A 59 -12.810 4.321 7.133 1.00 0.00 C ATOM 904 C PHE A 59 -13.500 3.825 5.857 1.00 0.00 C ATOM 905 O PHE A 59 -13.179 4.247 4.768 1.00 0.00 O ATOM 906 CB PHE A 59 -13.091 5.812 7.337 1.00 0.00 C ATOM 907 CG PHE A 59 -12.351 6.297 8.561 1.00 0.00 C ATOM 908 CD1 PHE A 59 -10.982 6.582 8.485 1.00 0.00 C ATOM 909 CD2 PHE A 59 -13.034 6.462 9.772 1.00 0.00 C ATOM 910 CE1 PHE A 59 -10.297 7.031 9.620 1.00 0.00 C ATOM 911 CE2 PHE A 59 -12.348 6.911 10.907 1.00 0.00 C ATOM 912 CZ PHE A 59 -10.980 7.196 10.831 1.00 0.00 C ATOM 0 H PHE A 59 -10.903 4.564 6.205 1.00 0.00 H new ATOM 0 HA PHE A 59 -13.195 3.767 7.989 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -12.775 6.377 6.460 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -14.162 5.979 7.455 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -10.455 6.455 7.551 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -14.090 6.243 9.831 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -9.241 7.250 9.562 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -12.875 7.037 11.841 1.00 0.00 H new ATOM 0 HZ PHE A 59 -10.451 7.543 11.706 1.00 0.00 H new ATOM 922 N MET A 60 -14.429 2.916 5.985 1.00 0.00 N ATOM 923 CA MET A 60 -15.121 2.368 4.777 1.00 0.00 C ATOM 924 C MET A 60 -16.350 3.211 4.420 1.00 0.00 C ATOM 925 O MET A 60 -17.043 3.721 5.278 1.00 0.00 O ATOM 926 CB MET A 60 -15.562 0.930 5.059 1.00 0.00 C ATOM 927 CG MET A 60 -14.330 0.057 5.304 1.00 0.00 C ATOM 928 SD MET A 60 -13.808 -0.700 3.745 1.00 0.00 S ATOM 929 CE MET A 60 -13.111 -2.213 4.449 1.00 0.00 C ATOM 0 H MET A 60 -14.741 2.527 6.875 1.00 0.00 H new ATOM 0 HA MET A 60 -14.426 2.394 3.937 1.00 0.00 H new ATOM 0 HB2 MET A 60 -16.218 0.904 5.929 1.00 0.00 H new ATOM 0 HB3 MET A 60 -16.134 0.542 4.216 1.00 0.00 H new ATOM 0 HG2 MET A 60 -13.521 0.659 5.717 1.00 0.00 H new ATOM 0 HG3 MET A 60 -14.559 -0.716 6.037 1.00 0.00 H new ATOM 0 HE1 MET A 60 -12.628 -2.792 3.662 1.00 0.00 H new ATOM 0 HE2 MET A 60 -12.377 -1.955 5.212 1.00 0.00 H new ATOM 0 HE3 MET A 60 -13.908 -2.806 4.898 1.00 0.00 H new ATOM 939 N CYS A 61 -16.629 3.343 3.147 1.00 0.00 N ATOM 940 CA CYS A 61 -17.819 4.132 2.710 1.00 0.00 C ATOM 941 C CYS A 61 -19.027 3.198 2.610 1.00 0.00 C ATOM 942 O CYS A 61 -18.909 2.056 2.212 1.00 0.00 O ATOM 943 CB CYS A 61 -17.552 4.760 1.338 1.00 0.00 C ATOM 944 SG CYS A 61 -19.011 5.689 0.806 1.00 0.00 S ATOM 0 H CYS A 61 -16.081 2.936 2.389 1.00 0.00 H new ATOM 0 HA CYS A 61 -18.016 4.922 3.434 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -16.686 5.420 1.391 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -17.317 3.983 0.610 1.00 0.00 H new ATOM 0 HG CYS A 61 -19.441 5.212 -0.324 1.00 0.00 H new ATOM 1051 N ARG A 69 -14.241 2.955 -1.365 1.00 0.00 N ATOM 1052 CA ARG A 69 -12.890 3.570 -1.278 1.00 0.00 C ATOM 1053 C ARG A 69 -12.592 3.940 0.176 1.00 0.00 C ATOM 1054 O ARG A 69 -13.267 4.761 0.766 1.00 0.00 O ATOM 1055 CB ARG A 69 -12.848 4.833 -2.143 1.00 0.00 C ATOM 1056 CG ARG A 69 -12.694 4.440 -3.615 1.00 0.00 C ATOM 1057 CD ARG A 69 -11.226 4.568 -4.025 1.00 0.00 C ATOM 1058 NE ARG A 69 -10.807 5.995 -3.936 1.00 0.00 N ATOM 1059 CZ ARG A 69 -11.061 6.814 -4.920 1.00 0.00 C ATOM 1060 NH1 ARG A 69 -11.687 6.387 -5.983 1.00 0.00 N ATOM 1061 NH2 ARG A 69 -10.690 8.063 -4.841 1.00 0.00 N ATOM 0 HA ARG A 69 -12.144 2.860 -1.634 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -13.761 5.412 -2.004 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -12.017 5.469 -1.837 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -13.037 3.417 -3.767 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -13.315 5.081 -4.241 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -10.602 3.954 -3.376 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -11.088 4.200 -5.042 1.00 0.00 H new ATOM 0 HE ARG A 69 -10.321 6.332 -3.105 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -11.979 5.412 -6.046 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -11.884 7.029 -6.751 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -10.202 8.398 -4.011 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -10.888 8.703 -5.610 1.00 0.00 H new ATOM 1075 N THR A 70 -11.590 3.343 0.763 1.00 0.00 N ATOM 1076 CA THR A 70 -11.264 3.669 2.180 1.00 0.00 C ATOM 1077 C THR A 70 -10.391 4.921 2.233 1.00 0.00 C ATOM 1078 O THR A 70 -9.967 5.442 1.220 1.00 0.00 O ATOM 1079 CB THR A 70 -10.495 2.512 2.822 1.00 0.00 C ATOM 1080 OG1 THR A 70 -10.144 1.563 1.824 1.00 0.00 O ATOM 1081 CG2 THR A 70 -11.356 1.840 3.890 1.00 0.00 C ATOM 0 H THR A 70 -10.986 2.647 0.325 1.00 0.00 H new ATOM 0 HA THR A 70 -12.195 3.838 2.721 1.00 0.00 H new ATOM 0 HB THR A 70 -9.590 2.901 3.289 1.00 0.00 H new ATOM 0 HG1 THR A 70 -10.857 0.896 1.741 1.00 0.00 H new ATOM 0 HG21 THR A 70 -10.800 1.018 4.341 1.00 0.00 H new ATOM 0 HG22 THR A 70 -11.616 2.568 4.659 1.00 0.00 H new ATOM 0 HG23 THR A 70 -12.267 1.454 3.433 1.00 0.00 H new ATOM 1089 N TYR A 71 -10.104 5.397 3.412 1.00 0.00 N ATOM 1090 CA TYR A 71 -9.243 6.599 3.548 1.00 0.00 C ATOM 1091 C TYR A 71 -8.596 6.588 4.933 1.00 0.00 C ATOM 1092 O TYR A 71 -8.604 5.584 5.617 1.00 0.00 O ATOM 1093 CB TYR A 71 -10.083 7.865 3.380 1.00 0.00 C ATOM 1094 CG TYR A 71 -10.541 7.979 1.945 1.00 0.00 C ATOM 1095 CD1 TYR A 71 -11.731 7.363 1.537 1.00 0.00 C ATOM 1096 CD2 TYR A 71 -9.773 8.696 1.021 1.00 0.00 C ATOM 1097 CE1 TYR A 71 -12.153 7.466 0.207 1.00 0.00 C ATOM 1098 CE2 TYR A 71 -10.194 8.799 -0.311 1.00 0.00 C ATOM 1099 CZ TYR A 71 -11.384 8.183 -0.717 1.00 0.00 C ATOM 1100 OH TYR A 71 -11.796 8.282 -2.030 1.00 0.00 O ATOM 0 H TYR A 71 -10.433 5.000 4.292 1.00 0.00 H new ATOM 0 HA TYR A 71 -8.471 6.586 2.778 1.00 0.00 H new ATOM 0 HB2 TYR A 71 -10.945 7.833 4.047 1.00 0.00 H new ATOM 0 HB3 TYR A 71 -9.498 8.742 3.657 1.00 0.00 H new ATOM 0 HD1 TYR A 71 -12.323 6.808 2.250 1.00 0.00 H new ATOM 0 HD2 TYR A 71 -8.855 9.170 1.335 1.00 0.00 H new ATOM 0 HE1 TYR A 71 -13.072 6.993 -0.107 1.00 0.00 H new ATOM 0 HE2 TYR A 71 -9.601 9.353 -1.024 1.00 0.00 H new ATOM 0 HH TYR A 71 -11.482 9.130 -2.408 1.00 0.00 H new ATOM 1110 N LEU A 72 -8.026 7.691 5.340 1.00 0.00 N ATOM 1111 CA LEU A 72 -7.356 7.757 6.672 1.00 0.00 C ATOM 1112 C LEU A 72 -8.049 8.796 7.557 1.00 0.00 C ATOM 1113 O LEU A 72 -7.764 8.900 8.733 1.00 0.00 O ATOM 1114 CB LEU A 72 -5.882 8.146 6.495 1.00 0.00 C ATOM 1115 CG LEU A 72 -5.485 8.078 5.015 1.00 0.00 C ATOM 1116 CD1 LEU A 72 -4.023 8.502 4.860 1.00 0.00 C ATOM 1117 CD2 LEU A 72 -5.644 6.644 4.496 1.00 0.00 C ATOM 0 H LEU A 72 -7.996 8.557 4.802 1.00 0.00 H new ATOM 0 HA LEU A 72 -7.421 6.778 7.146 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -5.717 9.154 6.876 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -5.250 7.477 7.079 1.00 0.00 H new ATOM 0 HG LEU A 72 -6.130 8.746 4.444 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -3.740 8.454 3.809 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -3.900 9.522 5.223 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -3.387 7.832 5.438 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -5.360 6.604 3.444 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -5.003 5.976 5.071 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -6.683 6.331 4.604 1.00 0.00 H new ATOM 1129 N SER A 73 -8.951 9.567 7.010 1.00 0.00 N ATOM 1130 CA SER A 73 -9.646 10.592 7.837 1.00 0.00 C ATOM 1131 C SER A 73 -11.091 10.737 7.362 1.00 0.00 C ATOM 1132 O SER A 73 -11.353 10.900 6.188 1.00 0.00 O ATOM 1133 CB SER A 73 -8.929 11.935 7.695 1.00 0.00 C ATOM 1134 OG SER A 73 -9.346 12.566 6.492 1.00 0.00 O ATOM 0 H SER A 73 -9.235 9.531 6.031 1.00 0.00 H new ATOM 0 HA SER A 73 -9.635 10.282 8.882 1.00 0.00 H new ATOM 0 HB2 SER A 73 -9.154 12.572 8.550 1.00 0.00 H new ATOM 0 HB3 SER A 73 -7.849 11.784 7.685 1.00 0.00 H new ATOM 0 HG SER A 73 -8.564 12.745 5.929 1.00 0.00 H new ATOM 1140 N GLN A 74 -12.031 10.682 8.266 1.00 0.00 N ATOM 1141 CA GLN A 74 -13.456 10.824 7.863 1.00 0.00 C ATOM 1142 C GLN A 74 -13.585 12.031 6.939 1.00 0.00 C ATOM 1143 O GLN A 74 -14.476 12.112 6.119 1.00 0.00 O ATOM 1144 CB GLN A 74 -14.319 11.032 9.104 1.00 0.00 C ATOM 1145 CG GLN A 74 -14.202 9.801 10.000 1.00 0.00 C ATOM 1146 CD GLN A 74 -15.183 8.729 9.524 1.00 0.00 C ATOM 1147 OE1 GLN A 74 -14.906 8.045 8.449 1.00 0.00 O flip ATOM 1148 NE2 GLN A 74 -16.210 8.514 10.135 1.00 0.00 N flip ATOM 0 H GLN A 74 -11.873 10.545 9.264 1.00 0.00 H new ATOM 0 HA GLN A 74 -13.789 9.924 7.346 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -13.996 11.923 9.643 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -15.358 11.192 8.818 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -13.183 9.414 9.974 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -14.414 10.070 11.035 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -16.425 9.050 10.976 1.00 0.00 H new ATOM 0 HE22 GLN A 74 -16.858 7.797 9.808 1.00 0.00 H new ATOM 1157 N ARG A 75 -12.687 12.966 7.068 1.00 0.00 N ATOM 1158 CA ARG A 75 -12.729 14.173 6.203 1.00 0.00 C ATOM 1159 C ARG A 75 -12.402 13.774 4.767 1.00 0.00 C ATOM 1160 O ARG A 75 -12.906 14.344 3.818 1.00 0.00 O ATOM 1161 CB ARG A 75 -11.679 15.167 6.700 1.00 0.00 C ATOM 1162 CG ARG A 75 -11.808 16.485 5.934 1.00 0.00 C ATOM 1163 CD ARG A 75 -10.419 16.968 5.512 1.00 0.00 C ATOM 1164 NE ARG A 75 -10.501 18.387 5.065 1.00 0.00 N ATOM 1165 CZ ARG A 75 -10.959 18.673 3.877 1.00 0.00 C ATOM 1166 NH1 ARG A 75 -11.351 17.715 3.082 1.00 0.00 N ATOM 1167 NH2 ARG A 75 -11.025 19.915 3.484 1.00 0.00 N ATOM 0 H ARG A 75 -11.921 12.944 7.741 1.00 0.00 H new ATOM 0 HA ARG A 75 -13.720 14.625 6.239 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -11.808 15.343 7.768 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -10.680 14.753 6.564 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -12.439 16.347 5.056 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -12.291 17.236 6.559 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -9.722 16.878 6.345 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -10.034 16.343 4.706 1.00 0.00 H new ATOM 0 HE ARG A 75 -10.199 19.136 5.688 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -11.299 16.744 3.389 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -11.709 17.937 2.153 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -10.718 20.664 4.105 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -11.383 20.138 2.555 1.00 0.00 H new ATOM 1181 N ASP A 76 -11.564 12.796 4.602 1.00 0.00 N ATOM 1182 CA ASP A 76 -11.200 12.356 3.235 1.00 0.00 C ATOM 1183 C ASP A 76 -12.259 11.381 2.749 1.00 0.00 C ATOM 1184 O ASP A 76 -12.616 11.354 1.585 1.00 0.00 O ATOM 1185 CB ASP A 76 -9.834 11.668 3.265 1.00 0.00 C ATOM 1186 CG ASP A 76 -8.734 12.722 3.396 1.00 0.00 C ATOM 1187 OD1 ASP A 76 -8.737 13.654 2.609 1.00 0.00 O ATOM 1188 OD2 ASP A 76 -7.907 12.580 4.283 1.00 0.00 O ATOM 0 H ASP A 76 -11.114 12.281 5.359 1.00 0.00 H new ATOM 0 HA ASP A 76 -11.146 13.213 2.564 1.00 0.00 H new ATOM 0 HB2 ASP A 76 -9.785 10.970 4.101 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -9.688 11.086 2.355 1.00 0.00 H new ATOM 1193 N LEU A 77 -12.795 10.598 3.638 1.00 0.00 N ATOM 1194 CA LEU A 77 -13.840 9.660 3.225 1.00 0.00 C ATOM 1195 C LEU A 77 -15.102 10.462 3.011 1.00 0.00 C ATOM 1196 O LEU A 77 -15.883 10.180 2.135 1.00 0.00 O ATOM 1197 CB LEU A 77 -14.070 8.629 4.318 1.00 0.00 C ATOM 1198 CG LEU A 77 -15.291 7.784 3.969 1.00 0.00 C ATOM 1199 CD1 LEU A 77 -14.968 6.310 4.191 1.00 0.00 C ATOM 1200 CD2 LEU A 77 -16.454 8.204 4.867 1.00 0.00 C ATOM 0 H LEU A 77 -12.548 10.575 4.627 1.00 0.00 H new ATOM 0 HA LEU A 77 -13.551 9.137 2.314 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -13.192 7.992 4.423 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -14.220 9.126 5.276 1.00 0.00 H new ATOM 0 HG LEU A 77 -15.564 7.933 2.924 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -15.840 5.705 3.942 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -14.132 6.021 3.554 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -14.701 6.149 5.236 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -17.333 7.606 4.627 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -16.183 8.047 5.911 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -16.677 9.259 4.705 1.00 0.00 H new ATOM 1212 N GLN A 78 -15.288 11.487 3.792 1.00 0.00 N ATOM 1213 CA GLN A 78 -16.492 12.327 3.613 1.00 0.00 C ATOM 1214 C GLN A 78 -16.298 13.106 2.333 1.00 0.00 C ATOM 1215 O GLN A 78 -17.233 13.410 1.616 1.00 0.00 O ATOM 1216 CB GLN A 78 -16.660 13.280 4.802 1.00 0.00 C ATOM 1217 CG GLN A 78 -17.947 14.094 4.638 1.00 0.00 C ATOM 1218 CD GLN A 78 -19.157 13.158 4.690 1.00 0.00 C ATOM 1219 OE1 GLN A 78 -19.625 12.654 3.581 1.00 0.00 O flip ATOM 1220 NE2 GLN A 78 -19.680 12.882 5.753 1.00 0.00 N flip ATOM 0 H GLN A 78 -14.659 11.775 4.542 1.00 0.00 H new ATOM 0 HA GLN A 78 -17.391 11.713 3.560 1.00 0.00 H new ATOM 0 HB2 GLN A 78 -16.694 12.713 5.732 1.00 0.00 H new ATOM 0 HB3 GLN A 78 -15.802 13.949 4.868 1.00 0.00 H new ATOM 0 HG2 GLN A 78 -18.019 14.842 5.427 1.00 0.00 H new ATOM 0 HG3 GLN A 78 -17.931 14.632 3.690 1.00 0.00 H new ATOM 0 HE21 GLN A 78 -19.313 13.276 6.619 1.00 0.00 H new ATOM 0 HE22 GLN A 78 -20.485 12.256 5.778 1.00 0.00 H new ATOM 1229 N ALA A 79 -15.073 13.391 2.022 1.00 0.00 N ATOM 1230 CA ALA A 79 -14.792 14.108 0.766 1.00 0.00 C ATOM 1231 C ALA A 79 -15.008 13.121 -0.372 1.00 0.00 C ATOM 1232 O ALA A 79 -15.229 13.497 -1.507 1.00 0.00 O ATOM 1233 CB ALA A 79 -13.345 14.604 0.765 1.00 0.00 C ATOM 0 H ALA A 79 -14.256 13.157 2.585 1.00 0.00 H new ATOM 0 HA ALA A 79 -15.446 14.973 0.655 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -13.143 15.133 -0.166 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -13.191 15.279 1.607 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -12.669 13.754 0.853 1.00 0.00 H new ATOM 1239 N HIS A 80 -14.966 11.844 -0.074 1.00 0.00 N ATOM 1240 CA HIS A 80 -15.185 10.851 -1.158 1.00 0.00 C ATOM 1241 C HIS A 80 -16.676 10.803 -1.485 1.00 0.00 C ATOM 1242 O HIS A 80 -17.075 10.733 -2.629 1.00 0.00 O ATOM 1243 CB HIS A 80 -14.711 9.473 -0.713 1.00 0.00 C ATOM 1244 CG HIS A 80 -15.754 8.452 -1.055 1.00 0.00 C ATOM 1245 ND1 HIS A 80 -16.073 8.129 -2.362 1.00 0.00 N ATOM 1246 CD2 HIS A 80 -16.565 7.679 -0.266 1.00 0.00 C ATOM 1247 CE1 HIS A 80 -17.041 7.196 -2.323 1.00 0.00 C ATOM 1248 NE2 HIS A 80 -17.378 6.887 -1.068 1.00 0.00 N ATOM 0 H HIS A 80 -14.793 11.458 0.854 1.00 0.00 H new ATOM 0 HA HIS A 80 -14.618 11.144 -2.042 1.00 0.00 H new ATOM 0 HB2 HIS A 80 -13.769 9.225 -1.203 1.00 0.00 H new ATOM 0 HB3 HIS A 80 -14.522 9.471 0.361 1.00 0.00 H new ATOM 0 HD2 HIS A 80 -16.571 7.684 0.814 1.00 0.00 H new ATOM 0 HE1 HIS A 80 -17.490 6.751 -3.199 1.00 0.00 H new ATOM 0 HE2 HIS A 80 -18.081 6.214 -0.763 1.00 0.00 H new ATOM 1256 N ILE A 81 -17.502 10.846 -0.480 1.00 0.00 N ATOM 1257 CA ILE A 81 -18.971 10.808 -0.723 1.00 0.00 C ATOM 1258 C ILE A 81 -19.358 12.022 -1.549 1.00 0.00 C ATOM 1259 O ILE A 81 -19.996 11.918 -2.573 1.00 0.00 O ATOM 1260 CB ILE A 81 -19.769 10.874 0.592 1.00 0.00 C ATOM 1261 CG1 ILE A 81 -19.088 10.077 1.706 1.00 0.00 C ATOM 1262 CG2 ILE A 81 -21.182 10.329 0.371 1.00 0.00 C ATOM 1263 CD1 ILE A 81 -19.201 8.571 1.449 1.00 0.00 C ATOM 0 H ILE A 81 -17.225 10.906 0.500 1.00 0.00 H new ATOM 0 HA ILE A 81 -19.201 9.873 -1.233 1.00 0.00 H new ATOM 0 HB ILE A 81 -19.815 11.919 0.899 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -18.038 10.361 1.772 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -19.545 10.322 2.665 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -21.741 10.378 1.305 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -21.688 10.927 -0.387 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -21.124 9.293 0.037 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -18.709 8.026 2.255 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -20.252 8.287 1.408 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -18.722 8.327 0.501 1.00 0.00 H new ATOM 1275 N ASN A 82 -18.978 13.181 -1.101 1.00 0.00 N ATOM 1276 CA ASN A 82 -19.334 14.409 -1.844 1.00 0.00 C ATOM 1277 C ASN A 82 -18.648 14.385 -3.196 1.00 0.00 C ATOM 1278 O ASN A 82 -19.075 15.041 -4.127 1.00 0.00 O ATOM 1279 CB ASN A 82 -18.871 15.636 -1.057 1.00 0.00 C ATOM 1280 CG ASN A 82 -19.067 15.387 0.439 1.00 0.00 C ATOM 1281 OD1 ASN A 82 -18.160 15.800 1.282 1.00 0.00 O flip ATOM 1282 ND2 ASN A 82 -20.057 14.811 0.847 1.00 0.00 N flip ATOM 0 H ASN A 82 -18.435 13.328 -0.250 1.00 0.00 H new ATOM 0 HA ASN A 82 -20.414 14.457 -1.980 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -17.821 15.841 -1.268 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -19.436 16.515 -1.367 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -20.766 14.488 0.189 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -20.178 14.651 1.847 1.00 0.00 H new ATOM 1289 N HIS A 83 -17.580 13.647 -3.320 1.00 0.00 N ATOM 1290 CA HIS A 83 -16.879 13.616 -4.625 1.00 0.00 C ATOM 1291 C HIS A 83 -17.453 12.532 -5.547 1.00 0.00 C ATOM 1292 O HIS A 83 -17.124 12.491 -6.716 1.00 0.00 O ATOM 1293 CB HIS A 83 -15.389 13.360 -4.409 1.00 0.00 C ATOM 1294 CG HIS A 83 -14.744 14.594 -3.841 1.00 0.00 C ATOM 1295 ND1 HIS A 83 -13.365 14.753 -3.792 1.00 0.00 N ATOM 1296 CD2 HIS A 83 -15.273 15.737 -3.295 1.00 0.00 C ATOM 1297 CE1 HIS A 83 -13.115 15.953 -3.235 1.00 0.00 C ATOM 1298 NE2 HIS A 83 -14.243 16.590 -2.915 1.00 0.00 N ATOM 0 H HIS A 83 -17.170 13.073 -2.583 1.00 0.00 H new ATOM 0 HA HIS A 83 -17.025 14.585 -5.103 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -15.249 12.519 -3.731 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -14.915 13.091 -5.353 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -16.327 15.942 -3.179 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -12.125 16.351 -3.068 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -14.331 17.510 -2.482 1.00 0.00 H new ATOM 1307 N ARG A 84 -18.260 11.625 -5.035 1.00 0.00 N ATOM 1308 CA ARG A 84 -18.786 10.521 -5.899 1.00 0.00 C ATOM 1309 C ARG A 84 -20.313 10.527 -6.017 1.00 0.00 C ATOM 1310 O ARG A 84 -20.848 10.382 -7.098 1.00 0.00 O ATOM 1311 CB ARG A 84 -18.327 9.189 -5.311 1.00 0.00 C ATOM 1312 CG ARG A 84 -16.795 9.157 -5.279 1.00 0.00 C ATOM 1313 CD ARG A 84 -16.236 9.146 -6.708 1.00 0.00 C ATOM 1314 NE ARG A 84 -15.049 8.248 -6.772 1.00 0.00 N ATOM 1315 CZ ARG A 84 -14.658 7.764 -7.920 1.00 0.00 C ATOM 1316 NH1 ARG A 84 -15.311 8.062 -9.010 1.00 0.00 N ATOM 1317 NH2 ARG A 84 -13.616 6.980 -7.977 1.00 0.00 N ATOM 0 H ARG A 84 -18.573 11.604 -4.064 1.00 0.00 H new ATOM 0 HA ARG A 84 -18.394 10.670 -6.905 1.00 0.00 H new ATOM 0 HB2 ARG A 84 -18.727 9.064 -4.305 1.00 0.00 H new ATOM 0 HB3 ARG A 84 -18.708 8.362 -5.910 1.00 0.00 H new ATOM 0 HG2 ARG A 84 -16.417 10.025 -4.739 1.00 0.00 H new ATOM 0 HG3 ARG A 84 -16.453 8.273 -4.740 1.00 0.00 H new ATOM 0 HD2 ARG A 84 -17.001 8.805 -7.406 1.00 0.00 H new ATOM 0 HD3 ARG A 84 -15.957 10.156 -7.008 1.00 0.00 H new ATOM 0 HE ARG A 84 -14.542 8.011 -5.919 1.00 0.00 H new ATOM 0 HH11 ARG A 84 -16.127 8.673 -8.965 1.00 0.00 H new ATOM 0 HH12 ARG A 84 -15.006 7.684 -9.907 1.00 0.00 H new ATOM 0 HH21 ARG A 84 -13.107 6.745 -7.125 1.00 0.00 H new ATOM 0 HH22 ARG A 84 -13.311 6.602 -8.874 1.00 0.00 H new ATOM 1331 N HIS A 85 -21.019 10.673 -4.934 1.00 0.00 N ATOM 1332 CA HIS A 85 -22.509 10.665 -5.014 1.00 0.00 C ATOM 1333 C HIS A 85 -23.091 11.684 -4.036 1.00 0.00 C ATOM 1334 O HIS A 85 -24.177 12.193 -4.226 1.00 0.00 O ATOM 1335 CB HIS A 85 -23.030 9.268 -4.669 1.00 0.00 C ATOM 1336 CG HIS A 85 -21.999 8.521 -3.865 1.00 0.00 C ATOM 1337 ND1 HIS A 85 -21.231 8.890 -2.790 1.00 0.00 N flip ATOM 1338 CD2 HIS A 85 -21.665 7.202 -4.132 1.00 0.00 C flip ATOM 1339 CE1 HIS A 85 -20.430 7.819 -2.392 1.00 0.00 C flip ATOM 1340 NE2 HIS A 85 -20.733 6.829 -3.234 1.00 0.00 N flip ATOM 0 H HIS A 85 -20.633 10.797 -3.998 1.00 0.00 H new ATOM 0 HA HIS A 85 -22.814 10.930 -6.026 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -23.958 9.346 -4.103 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -23.259 8.720 -5.583 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -22.077 6.586 -4.917 1.00 0.00 H new ATOM 0 HE1 HIS A 85 -19.719 7.796 -1.579 1.00 0.00 H new ATOM 0 HE2 HIS A 85 -20.310 5.902 -3.201 1.00 0.00 H new