USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 470 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -123:sc= 0.078 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.0883 X(o=-0.088,f=-0.037) USER MOD Single : A 13 LYS NZ :NH3+ -116:sc= -0.141 (180deg=-1.19) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.211 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -1.1 K(o=-1.1,f=-4.7!) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 28 HIS : no HE2:sc= -7.19! C(o=-7.2!,f=-6.7!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot -10:sc= 0.389 USER MOD Single : A 39 LYS NZ :NH3+ 163:sc= -0.484 (180deg=-1.07) USER MOD Single : A 40 LYS NZ :NH3+ -105:sc= -2.34! (180deg=-4.57!) USER MOD Single : A 44 GLN : amide:sc= -0.243 X(o=-0.24,f=-0.069) USER MOD Single : A 47 THR OG1 : rot 156:sc= 0.00447 USER MOD Single : A 52 GLN : amide:sc= -5.26! C(o=-5.3!,f=-6.4!) USER MOD Single : A 53 TYR OH : rot 180:sc= -0.141 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.031) USER MOD Single : A 61 ASN : amide:sc= -0.157 K(o=-0.16,f=-2.4!) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 46:sc= 0.78 USER MOD Single : A 68 SER OG : rot 27:sc= 0.0719 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 17.205 -19.256 13.107 1.00 0.00 N ATOM 2 CA GLY A 1 17.568 -18.562 11.885 1.00 0.00 C ATOM 3 C GLY A 1 16.373 -17.929 11.200 1.00 0.00 C ATOM 4 O GLY A 1 15.246 -18.028 11.686 1.00 0.00 O ATOM 0 H1 GLY A 1 17.750 -18.866 13.903 1.00 0.00 H new ATOM 0 H2 GLY A 1 16.189 -19.130 13.289 1.00 0.00 H new ATOM 0 H3 GLY A 1 17.416 -20.269 13.007 1.00 0.00 H new ATOM 0 HA2 GLY A 1 18.303 -17.790 12.114 1.00 0.00 H new ATOM 0 HA3 GLY A 1 18.046 -19.263 11.201 1.00 0.00 H new ATOM 8 N SER A 2 16.619 -17.275 10.069 1.00 0.00 N ATOM 9 CA SER A 2 15.554 -16.619 9.320 1.00 0.00 C ATOM 10 C SER A 2 14.880 -17.598 8.363 1.00 0.00 C ATOM 11 O SER A 2 15.521 -18.151 7.469 1.00 0.00 O ATOM 12 CB SER A 2 16.112 -15.427 8.538 1.00 0.00 C ATOM 13 OG SER A 2 15.082 -14.747 7.842 1.00 0.00 O ATOM 0 H SER A 2 17.546 -17.186 9.652 1.00 0.00 H new ATOM 0 HA SER A 2 14.809 -16.262 10.032 1.00 0.00 H new ATOM 0 HB2 SER A 2 16.608 -14.739 9.223 1.00 0.00 H new ATOM 0 HB3 SER A 2 16.866 -15.773 7.831 1.00 0.00 H new ATOM 0 HG SER A 2 15.464 -13.989 7.352 1.00 0.00 H new ATOM 19 N SER A 3 13.582 -17.807 8.559 1.00 0.00 N ATOM 20 CA SER A 3 12.820 -18.722 7.717 1.00 0.00 C ATOM 21 C SER A 3 11.814 -17.961 6.859 1.00 0.00 C ATOM 22 O SER A 3 10.749 -17.566 7.334 1.00 0.00 O ATOM 23 CB SER A 3 12.093 -19.756 8.579 1.00 0.00 C ATOM 24 OG SER A 3 11.580 -20.812 7.785 1.00 0.00 O ATOM 0 H SER A 3 13.036 -17.355 9.293 1.00 0.00 H new ATOM 0 HA SER A 3 13.519 -19.236 7.057 1.00 0.00 H new ATOM 0 HB2 SER A 3 12.778 -20.158 9.326 1.00 0.00 H new ATOM 0 HB3 SER A 3 11.278 -19.275 9.120 1.00 0.00 H new ATOM 0 HG SER A 3 11.121 -21.460 8.359 1.00 0.00 H new ATOM 30 N GLY A 4 12.160 -17.758 5.592 1.00 0.00 N ATOM 31 CA GLY A 4 11.278 -17.045 4.687 1.00 0.00 C ATOM 32 C GLY A 4 12.017 -16.452 3.504 1.00 0.00 C ATOM 33 O GLY A 4 12.087 -15.232 3.355 1.00 0.00 O ATOM 0 H GLY A 4 13.036 -18.075 5.176 1.00 0.00 H new ATOM 0 HA2 GLY A 4 10.507 -17.725 4.326 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.771 -16.248 5.231 1.00 0.00 H new ATOM 37 N SER A 5 12.571 -17.317 2.660 1.00 0.00 N ATOM 38 CA SER A 5 13.314 -16.872 1.487 1.00 0.00 C ATOM 39 C SER A 5 12.393 -16.163 0.498 1.00 0.00 C ATOM 40 O SER A 5 12.711 -15.082 0.003 1.00 0.00 O ATOM 41 CB SER A 5 13.994 -18.061 0.806 1.00 0.00 C ATOM 42 OG SER A 5 14.862 -17.629 -0.227 1.00 0.00 O ATOM 0 H SER A 5 12.519 -18.330 2.767 1.00 0.00 H new ATOM 0 HA SER A 5 14.077 -16.167 1.817 1.00 0.00 H new ATOM 0 HB2 SER A 5 14.557 -18.633 1.543 1.00 0.00 H new ATOM 0 HB3 SER A 5 13.238 -18.729 0.394 1.00 0.00 H new ATOM 0 HG SER A 5 15.285 -18.407 -0.645 1.00 0.00 H new ATOM 48 N SER A 6 11.251 -16.781 0.215 1.00 0.00 N ATOM 49 CA SER A 6 10.285 -16.213 -0.718 1.00 0.00 C ATOM 50 C SER A 6 9.951 -14.772 -0.343 1.00 0.00 C ATOM 51 O SER A 6 10.425 -14.256 0.669 1.00 0.00 O ATOM 52 CB SER A 6 9.008 -17.055 -0.739 1.00 0.00 C ATOM 53 OG SER A 6 9.168 -18.204 -1.553 1.00 0.00 O ATOM 0 H SER A 6 10.972 -17.675 0.618 1.00 0.00 H new ATOM 0 HA SER A 6 10.731 -16.218 -1.712 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.751 -17.358 0.276 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.179 -16.454 -1.112 1.00 0.00 H new ATOM 0 HG SER A 6 8.339 -18.726 -1.548 1.00 0.00 H new ATOM 59 N GLY A 7 9.131 -14.127 -1.168 1.00 0.00 N ATOM 60 CA GLY A 7 8.747 -12.752 -0.907 1.00 0.00 C ATOM 61 C GLY A 7 7.876 -12.176 -2.005 1.00 0.00 C ATOM 62 O GLY A 7 7.625 -12.831 -3.017 1.00 0.00 O ATOM 0 H GLY A 7 8.726 -14.532 -2.012 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.212 -12.701 0.041 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.644 -12.141 -0.801 1.00 0.00 H new ATOM 66 N CYS A 8 7.412 -10.946 -1.806 1.00 0.00 N ATOM 67 CA CYS A 8 6.561 -10.282 -2.786 1.00 0.00 C ATOM 68 C CYS A 8 7.300 -10.092 -4.108 1.00 0.00 C ATOM 69 O CYS A 8 8.453 -10.498 -4.251 1.00 0.00 O ATOM 70 CB CYS A 8 6.094 -8.926 -2.251 1.00 0.00 C ATOM 71 SG CYS A 8 7.375 -7.631 -2.287 1.00 0.00 S ATOM 0 H CYS A 8 7.611 -10.389 -0.975 1.00 0.00 H new ATOM 0 HA CYS A 8 5.691 -10.915 -2.963 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.238 -8.592 -2.837 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.748 -9.052 -1.225 1.00 0.00 H new ATOM 76 N VAL A 9 6.627 -9.471 -5.071 1.00 0.00 N ATOM 77 CA VAL A 9 7.219 -9.225 -6.381 1.00 0.00 C ATOM 78 C VAL A 9 7.655 -7.771 -6.523 1.00 0.00 C ATOM 79 O VAL A 9 8.456 -7.434 -7.395 1.00 0.00 O ATOM 80 CB VAL A 9 6.235 -9.568 -7.515 1.00 0.00 C ATOM 81 CG1 VAL A 9 5.872 -11.044 -7.480 1.00 0.00 C ATOM 82 CG2 VAL A 9 4.988 -8.701 -7.417 1.00 0.00 C ATOM 0 H VAL A 9 5.671 -9.129 -4.969 1.00 0.00 H new ATOM 0 HA VAL A 9 8.092 -9.872 -6.460 1.00 0.00 H new ATOM 0 HB VAL A 9 6.720 -9.361 -8.469 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.176 -11.267 -8.289 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.774 -11.644 -7.602 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.405 -11.281 -6.524 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.303 -8.956 -8.226 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.499 -8.874 -6.459 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.268 -7.651 -7.496 1.00 0.00 H new ATOM 92 N LYS A 10 7.124 -6.913 -5.659 1.00 0.00 N ATOM 93 CA LYS A 10 7.459 -5.494 -5.686 1.00 0.00 C ATOM 94 C LYS A 10 8.888 -5.263 -5.206 1.00 0.00 C ATOM 95 O LYS A 10 9.787 -4.999 -6.006 1.00 0.00 O ATOM 96 CB LYS A 10 6.483 -4.702 -4.812 1.00 0.00 C ATOM 97 CG LYS A 10 6.831 -3.229 -4.693 1.00 0.00 C ATOM 98 CD LYS A 10 6.375 -2.447 -5.913 1.00 0.00 C ATOM 99 CE LYS A 10 6.573 -0.951 -5.723 1.00 0.00 C ATOM 100 NZ LYS A 10 5.866 -0.161 -6.769 1.00 0.00 N ATOM 0 H LYS A 10 6.460 -7.175 -4.931 1.00 0.00 H new ATOM 0 HA LYS A 10 7.380 -5.147 -6.716 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.479 -4.797 -5.225 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.461 -5.143 -3.815 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.364 -2.815 -3.799 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.908 -3.118 -4.570 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.932 -2.780 -6.789 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.322 -2.654 -6.106 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.208 -0.658 -4.738 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.638 -0.719 -5.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.025 0.854 -6.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.232 -0.421 -7.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.847 -0.363 -6.727 1.00 0.00 H new ATOM 114 N CYS A 11 9.093 -5.366 -3.898 1.00 0.00 N ATOM 115 CA CYS A 11 10.413 -5.170 -3.311 1.00 0.00 C ATOM 116 C CYS A 11 11.210 -6.471 -3.319 1.00 0.00 C ATOM 117 O CYS A 11 12.437 -6.460 -3.229 1.00 0.00 O ATOM 118 CB CYS A 11 10.286 -4.645 -1.880 1.00 0.00 C ATOM 119 SG CYS A 11 9.595 -5.852 -0.704 1.00 0.00 S ATOM 0 H CYS A 11 8.360 -5.585 -3.223 1.00 0.00 H new ATOM 0 HA CYS A 11 10.945 -4.434 -3.914 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.270 -4.335 -1.529 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.655 -3.756 -1.885 1.00 0.00 H new ATOM 124 N ASN A 12 10.503 -7.591 -3.426 1.00 0.00 N ATOM 125 CA ASN A 12 11.144 -8.901 -3.445 1.00 0.00 C ATOM 126 C ASN A 12 11.628 -9.290 -2.051 1.00 0.00 C ATOM 127 O ASN A 12 12.780 -9.684 -1.869 1.00 0.00 O ATOM 128 CB ASN A 12 12.320 -8.903 -4.424 1.00 0.00 C ATOM 129 CG ASN A 12 12.750 -10.305 -4.809 1.00 0.00 C ATOM 130 OD1 ASN A 12 13.890 -10.704 -4.571 1.00 0.00 O ATOM 131 ND2 ASN A 12 11.836 -11.060 -5.408 1.00 0.00 N ATOM 0 H ASN A 12 9.486 -7.618 -3.501 1.00 0.00 H new ATOM 0 HA ASN A 12 10.406 -9.634 -3.772 1.00 0.00 H new ATOM 0 HB2 ASN A 12 12.042 -8.352 -5.322 1.00 0.00 H new ATOM 0 HB3 ASN A 12 13.163 -8.378 -3.976 1.00 0.00 H new ATOM 0 HD21 ASN A 12 12.067 -12.012 -5.691 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.903 -10.687 -5.585 1.00 0.00 H new ATOM 138 N LYS A 13 10.740 -9.177 -1.070 1.00 0.00 N ATOM 139 CA LYS A 13 11.074 -9.518 0.308 1.00 0.00 C ATOM 140 C LYS A 13 10.008 -10.423 0.918 1.00 0.00 C ATOM 141 O LYS A 13 8.847 -10.391 0.512 1.00 0.00 O ATOM 142 CB LYS A 13 11.220 -8.247 1.148 1.00 0.00 C ATOM 143 CG LYS A 13 12.432 -7.409 0.777 1.00 0.00 C ATOM 144 CD LYS A 13 13.692 -7.919 1.457 1.00 0.00 C ATOM 145 CE LYS A 13 13.818 -7.379 2.873 1.00 0.00 C ATOM 146 NZ LYS A 13 13.267 -8.328 3.879 1.00 0.00 N ATOM 0 H LYS A 13 9.783 -8.852 -1.203 1.00 0.00 H new ATOM 0 HA LYS A 13 12.023 -10.055 0.304 1.00 0.00 H new ATOM 0 HB2 LYS A 13 10.321 -7.641 1.034 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.288 -8.523 2.200 1.00 0.00 H new ATOM 0 HG2 LYS A 13 12.569 -7.425 -0.304 1.00 0.00 H new ATOM 0 HG3 LYS A 13 12.259 -6.371 1.061 1.00 0.00 H new ATOM 0 HD2 LYS A 13 13.678 -9.009 1.482 1.00 0.00 H new ATOM 0 HD3 LYS A 13 14.565 -7.625 0.875 1.00 0.00 H new ATOM 0 HE2 LYS A 13 14.867 -7.183 3.095 1.00 0.00 H new ATOM 0 HE3 LYS A 13 13.293 -6.426 2.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 12.449 -7.895 4.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 12.968 -9.203 3.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 13.999 -8.550 4.584 1.00 0.00 H new ATOM 160 N ALA A 14 10.411 -11.228 1.895 1.00 0.00 N ATOM 161 CA ALA A 14 9.490 -12.139 2.563 1.00 0.00 C ATOM 162 C ALA A 14 8.281 -11.391 3.114 1.00 0.00 C ATOM 163 O ALA A 14 8.404 -10.266 3.599 1.00 0.00 O ATOM 164 CB ALA A 14 10.204 -12.887 3.680 1.00 0.00 C ATOM 0 H ALA A 14 11.369 -11.268 2.242 1.00 0.00 H new ATOM 0 HA ALA A 14 9.134 -12.860 1.827 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.504 -13.564 4.170 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.032 -13.461 3.263 1.00 0.00 H new ATOM 0 HB3 ALA A 14 10.588 -12.173 4.408 1.00 0.00 H new ATOM 170 N ILE A 15 7.114 -12.022 3.035 1.00 0.00 N ATOM 171 CA ILE A 15 5.883 -11.415 3.526 1.00 0.00 C ATOM 172 C ILE A 15 5.633 -11.783 4.985 1.00 0.00 C ATOM 173 O ILE A 15 5.511 -12.959 5.329 1.00 0.00 O ATOM 174 CB ILE A 15 4.668 -11.847 2.684 1.00 0.00 C ATOM 175 CG1 ILE A 15 4.818 -11.354 1.243 1.00 0.00 C ATOM 176 CG2 ILE A 15 3.382 -11.316 3.300 1.00 0.00 C ATOM 177 CD1 ILE A 15 3.763 -11.899 0.306 1.00 0.00 C ATOM 0 H ILE A 15 6.995 -12.953 2.636 1.00 0.00 H new ATOM 0 HA ILE A 15 6.008 -10.335 3.442 1.00 0.00 H new ATOM 0 HB ILE A 15 4.620 -12.936 2.673 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.773 -10.265 1.233 1.00 0.00 H new ATOM 0 HG13 ILE A 15 5.803 -11.636 0.872 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.532 -11.629 2.694 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.273 -11.710 4.310 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.419 -10.227 3.338 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.931 -11.508 -0.698 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.821 -12.987 0.286 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.776 -11.595 0.653 1.00 0.00 H new ATOM 189 N THR A 16 5.556 -10.768 5.840 1.00 0.00 N ATOM 190 CA THR A 16 5.319 -10.984 7.262 1.00 0.00 C ATOM 191 C THR A 16 4.174 -11.964 7.487 1.00 0.00 C ATOM 192 O THR A 16 3.522 -12.400 6.538 1.00 0.00 O ATOM 193 CB THR A 16 4.997 -9.662 7.985 1.00 0.00 C ATOM 194 OG1 THR A 16 4.950 -9.876 9.400 1.00 0.00 O ATOM 195 CG2 THR A 16 3.669 -9.094 7.508 1.00 0.00 C ATOM 0 H THR A 16 5.654 -9.789 5.573 1.00 0.00 H new ATOM 0 HA THR A 16 6.237 -11.402 7.675 1.00 0.00 H new ATOM 0 HB THR A 16 5.785 -8.945 7.753 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.747 -9.031 9.852 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.463 -8.161 8.032 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.718 -8.904 6.436 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.873 -9.809 7.714 1.00 0.00 H new ATOM 203 N SER A 17 3.933 -12.307 8.748 1.00 0.00 N ATOM 204 CA SER A 17 2.868 -13.239 9.097 1.00 0.00 C ATOM 205 C SER A 17 1.512 -12.540 9.095 1.00 0.00 C ATOM 206 O SER A 17 0.668 -12.795 9.953 1.00 0.00 O ATOM 207 CB SER A 17 3.132 -13.859 10.470 1.00 0.00 C ATOM 208 OG SER A 17 3.922 -15.030 10.358 1.00 0.00 O ATOM 0 H SER A 17 4.461 -11.953 9.545 1.00 0.00 H new ATOM 0 HA SER A 17 2.852 -14.030 8.347 1.00 0.00 H new ATOM 0 HB2 SER A 17 3.638 -13.135 11.108 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.184 -14.101 10.952 1.00 0.00 H new ATOM 0 HG SER A 17 4.078 -15.406 11.249 1.00 0.00 H new ATOM 214 N GLY A 18 1.310 -11.656 8.122 1.00 0.00 N ATOM 215 CA GLY A 18 0.056 -10.933 8.026 1.00 0.00 C ATOM 216 C GLY A 18 0.041 -9.949 6.873 1.00 0.00 C ATOM 217 O GLY A 18 -0.509 -8.854 6.988 1.00 0.00 O ATOM 0 H GLY A 18 1.993 -11.428 7.399 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.761 -11.644 7.904 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.124 -10.398 8.959 1.00 0.00 H new ATOM 221 N GLY A 19 0.650 -10.338 5.756 1.00 0.00 N ATOM 222 CA GLY A 19 0.695 -9.470 4.594 1.00 0.00 C ATOM 223 C GLY A 19 -0.583 -9.524 3.780 1.00 0.00 C ATOM 224 O GLY A 19 -1.663 -9.754 4.324 1.00 0.00 O ATOM 0 H GLY A 19 1.113 -11.239 5.636 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.873 -8.444 4.917 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.536 -9.756 3.963 1.00 0.00 H new ATOM 228 N ILE A 20 -0.460 -9.310 2.475 1.00 0.00 N ATOM 229 CA ILE A 20 -1.614 -9.335 1.585 1.00 0.00 C ATOM 230 C ILE A 20 -1.273 -10.009 0.261 1.00 0.00 C ATOM 231 O ILE A 20 -0.103 -10.235 -0.051 1.00 0.00 O ATOM 232 CB ILE A 20 -2.141 -7.915 1.306 1.00 0.00 C ATOM 233 CG1 ILE A 20 -1.067 -7.078 0.608 1.00 0.00 C ATOM 234 CG2 ILE A 20 -2.581 -7.249 2.601 1.00 0.00 C ATOM 235 CD1 ILE A 20 -1.613 -5.847 -0.081 1.00 0.00 C ATOM 0 H ILE A 20 0.427 -9.117 2.010 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.391 -9.908 2.091 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.006 -7.987 0.646 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.322 -6.773 1.342 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.555 -7.699 -0.127 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.951 -6.246 2.387 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.374 -7.838 3.062 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.734 -7.185 3.284 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.796 -5.302 -0.554 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.337 -6.145 -0.839 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.100 -5.205 0.653 1.00 0.00 H new ATOM 247 N THR A 21 -2.303 -10.327 -0.518 1.00 0.00 N ATOM 248 CA THR A 21 -2.113 -10.974 -1.810 1.00 0.00 C ATOM 249 C THR A 21 -2.947 -10.297 -2.892 1.00 0.00 C ATOM 250 O THR A 21 -4.121 -9.990 -2.684 1.00 0.00 O ATOM 251 CB THR A 21 -2.485 -12.468 -1.750 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.769 -13.109 -0.689 1.00 0.00 O ATOM 253 CG2 THR A 21 -2.171 -13.157 -3.070 1.00 0.00 C ATOM 0 H THR A 21 -3.277 -10.147 -0.276 1.00 0.00 H new ATOM 0 HA THR A 21 -1.056 -10.880 -2.058 1.00 0.00 H new ATOM 0 HB THR A 21 -3.556 -12.546 -1.563 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.012 -14.058 -0.657 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.442 -14.211 -3.004 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.740 -12.685 -3.871 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.105 -13.069 -3.282 1.00 0.00 H new ATOM 261 N TYR A 22 -2.333 -10.067 -4.047 1.00 0.00 N ATOM 262 CA TYR A 22 -3.019 -9.425 -5.162 1.00 0.00 C ATOM 263 C TYR A 22 -2.908 -10.268 -6.429 1.00 0.00 C ATOM 264 O TYR A 22 -1.822 -10.712 -6.798 1.00 0.00 O ATOM 265 CB TYR A 22 -2.438 -8.032 -5.411 1.00 0.00 C ATOM 266 CG TYR A 22 -3.033 -7.333 -6.613 1.00 0.00 C ATOM 267 CD1 TYR A 22 -4.387 -7.026 -6.663 1.00 0.00 C ATOM 268 CD2 TYR A 22 -2.241 -6.982 -7.699 1.00 0.00 C ATOM 269 CE1 TYR A 22 -4.935 -6.389 -7.759 1.00 0.00 C ATOM 270 CE2 TYR A 22 -2.780 -6.343 -8.799 1.00 0.00 C ATOM 271 CZ TYR A 22 -4.127 -6.049 -8.824 1.00 0.00 C ATOM 272 OH TYR A 22 -4.668 -5.414 -9.919 1.00 0.00 O ATOM 0 H TYR A 22 -1.362 -10.315 -4.236 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.073 -9.331 -4.901 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.600 -7.416 -4.526 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.360 -8.116 -5.547 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.022 -7.290 -5.830 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.186 -7.213 -7.683 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.990 -6.158 -7.782 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.150 -6.075 -9.634 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.964 -5.244 -10.579 1.00 0.00 H new ATOM 282 N GLN A 23 -4.041 -10.482 -7.090 1.00 0.00 N ATOM 283 CA GLN A 23 -4.072 -11.272 -8.316 1.00 0.00 C ATOM 284 C GLN A 23 -3.324 -12.588 -8.134 1.00 0.00 C ATOM 285 O GLN A 23 -2.599 -13.030 -9.026 1.00 0.00 O ATOM 286 CB GLN A 23 -3.461 -10.480 -9.473 1.00 0.00 C ATOM 287 CG GLN A 23 -4.436 -9.520 -10.136 1.00 0.00 C ATOM 288 CD GLN A 23 -5.500 -10.236 -10.945 1.00 0.00 C ATOM 289 OE1 GLN A 23 -6.200 -11.111 -10.435 1.00 0.00 O ATOM 290 NE2 GLN A 23 -5.628 -9.866 -12.214 1.00 0.00 N ATOM 0 H GLN A 23 -4.949 -10.120 -6.798 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.113 -11.496 -8.548 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -2.604 -9.917 -9.104 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -3.086 -11.178 -10.222 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.916 -8.909 -9.371 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.886 -8.841 -10.787 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -5.026 -9.136 -12.596 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -6.328 -10.312 -12.807 1.00 0.00 H new ATOM 299 N ASP A 24 -3.505 -13.210 -6.974 1.00 0.00 N ATOM 300 CA ASP A 24 -2.848 -14.478 -6.676 1.00 0.00 C ATOM 301 C ASP A 24 -1.333 -14.306 -6.627 1.00 0.00 C ATOM 302 O ASP A 24 -0.588 -15.153 -7.118 1.00 0.00 O ATOM 303 CB ASP A 24 -3.222 -15.529 -7.722 1.00 0.00 C ATOM 304 CG ASP A 24 -2.552 -16.865 -7.465 1.00 0.00 C ATOM 305 OD1 ASP A 24 -2.937 -17.543 -6.490 1.00 0.00 O ATOM 306 OD2 ASP A 24 -1.642 -17.231 -8.238 1.00 0.00 O ATOM 0 H ASP A 24 -4.101 -12.857 -6.225 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.189 -14.815 -5.697 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.304 -15.663 -7.727 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.941 -15.169 -8.712 1.00 0.00 H new ATOM 311 N GLN A 25 -0.886 -13.204 -6.033 1.00 0.00 N ATOM 312 CA GLN A 25 0.540 -12.922 -5.922 1.00 0.00 C ATOM 313 C GLN A 25 0.863 -12.268 -4.582 1.00 0.00 C ATOM 314 O GLN A 25 0.068 -11.509 -4.027 1.00 0.00 O ATOM 315 CB GLN A 25 0.992 -12.014 -7.068 1.00 0.00 C ATOM 316 CG GLN A 25 1.100 -12.731 -8.404 1.00 0.00 C ATOM 317 CD GLN A 25 1.316 -11.776 -9.562 1.00 0.00 C ATOM 318 OE1 GLN A 25 0.675 -10.729 -9.646 1.00 0.00 O ATOM 319 NE2 GLN A 25 2.224 -12.133 -10.463 1.00 0.00 N ATOM 0 H GLN A 25 -1.490 -12.493 -5.622 1.00 0.00 H new ATOM 0 HA GLN A 25 1.078 -13.868 -5.983 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.289 -11.187 -7.165 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.961 -11.581 -6.818 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.925 -13.442 -8.365 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.191 -13.307 -8.578 1.00 0.00 H new ATOM 0 HE21 GLN A 25 2.733 -13.010 -10.354 1.00 0.00 H new ATOM 0 HE22 GLN A 25 2.413 -11.530 -11.264 1.00 0.00 H new ATOM 328 N PRO A 26 2.056 -12.568 -4.050 1.00 0.00 N ATOM 329 CA PRO A 26 2.512 -12.020 -2.769 1.00 0.00 C ATOM 330 C PRO A 26 2.814 -10.528 -2.851 1.00 0.00 C ATOM 331 O PRO A 26 3.729 -10.109 -3.560 1.00 0.00 O ATOM 332 CB PRO A 26 3.791 -12.809 -2.480 1.00 0.00 C ATOM 333 CG PRO A 26 4.282 -13.239 -3.819 1.00 0.00 C ATOM 334 CD PRO A 26 3.054 -13.465 -4.657 1.00 0.00 C ATOM 0 HA PRO A 26 1.753 -12.114 -1.993 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.529 -12.192 -1.967 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.590 -13.667 -1.838 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.923 -12.477 -4.263 1.00 0.00 H new ATOM 0 HG3 PRO A 26 4.876 -14.150 -3.743 1.00 0.00 H new ATOM 0 HD2 PRO A 26 3.231 -13.219 -5.704 1.00 0.00 H new ATOM 0 HD3 PRO A 26 2.731 -14.506 -4.624 1.00 0.00 H new ATOM 342 N TRP A 27 2.041 -9.731 -2.123 1.00 0.00 N ATOM 343 CA TRP A 27 2.227 -8.284 -2.114 1.00 0.00 C ATOM 344 C TRP A 27 2.206 -7.741 -0.690 1.00 0.00 C ATOM 345 O TRP A 27 1.576 -8.320 0.196 1.00 0.00 O ATOM 346 CB TRP A 27 1.140 -7.604 -2.949 1.00 0.00 C ATOM 347 CG TRP A 27 1.430 -7.610 -4.419 1.00 0.00 C ATOM 348 CD1 TRP A 27 1.179 -8.624 -5.300 1.00 0.00 C ATOM 349 CD2 TRP A 27 2.026 -6.554 -5.179 1.00 0.00 C ATOM 350 NE1 TRP A 27 1.584 -8.261 -6.562 1.00 0.00 N ATOM 351 CE2 TRP A 27 2.106 -6.995 -6.515 1.00 0.00 C ATOM 352 CE3 TRP A 27 2.499 -5.277 -4.863 1.00 0.00 C ATOM 353 CZ2 TRP A 27 2.641 -6.205 -7.529 1.00 0.00 C ATOM 354 CZ3 TRP A 27 3.029 -4.494 -5.870 1.00 0.00 C ATOM 355 CH2 TRP A 27 3.096 -4.960 -7.190 1.00 0.00 C ATOM 0 H TRP A 27 1.279 -10.062 -1.531 1.00 0.00 H new ATOM 0 HA TRP A 27 3.201 -8.065 -2.551 1.00 0.00 H new ATOM 0 HB2 TRP A 27 0.189 -8.105 -2.772 1.00 0.00 H new ATOM 0 HB3 TRP A 27 1.025 -6.574 -2.613 1.00 0.00 H new ATOM 0 HD1 TRP A 27 0.729 -9.571 -5.042 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.508 -8.840 -7.398 1.00 0.00 H new ATOM 0 HE3 TRP A 27 2.451 -4.909 -3.849 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 2.695 -6.562 -8.547 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 3.398 -3.506 -5.636 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.515 -4.323 -7.955 1.00 0.00 H new ATOM 366 N HIS A 28 2.897 -6.627 -0.475 1.00 0.00 N ATOM 367 CA HIS A 28 2.956 -6.005 0.843 1.00 0.00 C ATOM 368 C HIS A 28 2.032 -4.794 0.915 1.00 0.00 C ATOM 369 O HIS A 28 1.702 -4.192 -0.107 1.00 0.00 O ATOM 370 CB HIS A 28 4.391 -5.587 1.169 1.00 0.00 C ATOM 371 CG HIS A 28 5.367 -6.722 1.138 1.00 0.00 C ATOM 372 ND1 HIS A 28 6.694 -6.583 1.488 1.00 0.00 N ATOM 373 CD2 HIS A 28 5.204 -8.021 0.798 1.00 0.00 C ATOM 374 CE1 HIS A 28 7.304 -7.747 1.363 1.00 0.00 C ATOM 375 NE2 HIS A 28 6.422 -8.637 0.945 1.00 0.00 N ATOM 0 H HIS A 28 3.424 -6.136 -1.197 1.00 0.00 H new ATOM 0 HA HIS A 28 2.623 -6.737 1.578 1.00 0.00 H new ATOM 0 HB2 HIS A 28 4.709 -4.825 0.457 1.00 0.00 H new ATOM 0 HB3 HIS A 28 4.411 -5.128 2.157 1.00 0.00 H new ATOM 0 HD1 HIS A 28 7.135 -5.716 1.795 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.286 -8.487 0.472 1.00 0.00 H new ATOM 0 HE1 HIS A 28 8.347 -7.939 1.568 1.00 0.00 H new ATOM 383 N ALA A 29 1.617 -4.443 2.128 1.00 0.00 N ATOM 384 CA ALA A 29 0.731 -3.303 2.332 1.00 0.00 C ATOM 385 C ALA A 29 1.370 -2.014 1.827 1.00 0.00 C ATOM 386 O ALA A 29 0.678 -1.104 1.372 1.00 0.00 O ATOM 387 CB ALA A 29 0.370 -3.173 3.804 1.00 0.00 C ATOM 0 H ALA A 29 1.880 -4.931 2.984 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.180 -3.475 1.759 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.292 -2.318 3.942 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -0.135 -4.080 4.136 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.278 -3.028 4.390 1.00 0.00 H new ATOM 393 N ASP A 30 2.694 -1.944 1.910 1.00 0.00 N ATOM 394 CA ASP A 30 3.427 -0.765 1.460 1.00 0.00 C ATOM 395 C ASP A 30 3.798 -0.886 -0.015 1.00 0.00 C ATOM 396 O ASP A 30 4.026 0.116 -0.693 1.00 0.00 O ATOM 397 CB ASP A 30 4.689 -0.571 2.302 1.00 0.00 C ATOM 398 CG ASP A 30 4.457 -0.869 3.770 1.00 0.00 C ATOM 399 OD1 ASP A 30 3.635 -0.167 4.396 1.00 0.00 O ATOM 400 OD2 ASP A 30 5.096 -1.805 4.293 1.00 0.00 O ATOM 0 H ASP A 30 3.282 -2.689 2.284 1.00 0.00 H new ATOM 0 HA ASP A 30 2.780 0.104 1.583 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.478 -1.220 1.923 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.040 0.455 2.194 1.00 0.00 H new ATOM 405 N CYS A 31 3.858 -2.120 -0.505 1.00 0.00 N ATOM 406 CA CYS A 31 4.203 -2.373 -1.899 1.00 0.00 C ATOM 407 C CYS A 31 2.966 -2.293 -2.789 1.00 0.00 C ATOM 408 O CYS A 31 3.069 -2.081 -3.997 1.00 0.00 O ATOM 409 CB CYS A 31 4.859 -3.748 -2.042 1.00 0.00 C ATOM 410 SG CYS A 31 6.548 -3.839 -1.367 1.00 0.00 S ATOM 0 H CYS A 31 3.672 -2.960 0.043 1.00 0.00 H new ATOM 0 HA CYS A 31 4.909 -1.606 -2.218 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.238 -4.489 -1.539 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.886 -4.018 -3.098 1.00 0.00 H new ATOM 415 N PHE A 32 1.795 -2.463 -2.182 1.00 0.00 N ATOM 416 CA PHE A 32 0.538 -2.410 -2.919 1.00 0.00 C ATOM 417 C PHE A 32 0.062 -0.969 -3.080 1.00 0.00 C ATOM 418 O PHE A 32 -1.139 -0.702 -3.128 1.00 0.00 O ATOM 419 CB PHE A 32 -0.532 -3.236 -2.202 1.00 0.00 C ATOM 420 CG PHE A 32 -1.750 -3.498 -3.042 1.00 0.00 C ATOM 421 CD1 PHE A 32 -1.631 -4.066 -4.300 1.00 0.00 C ATOM 422 CD2 PHE A 32 -3.013 -3.175 -2.574 1.00 0.00 C ATOM 423 CE1 PHE A 32 -2.749 -4.309 -5.075 1.00 0.00 C ATOM 424 CE2 PHE A 32 -4.135 -3.415 -3.344 1.00 0.00 C ATOM 425 CZ PHE A 32 -4.003 -3.982 -4.597 1.00 0.00 C ATOM 0 H PHE A 32 1.691 -2.638 -1.183 1.00 0.00 H new ATOM 0 HA PHE A 32 0.708 -2.830 -3.910 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -0.100 -4.189 -1.896 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.833 -2.716 -1.293 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -0.653 -4.322 -4.680 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -3.122 -2.730 -1.596 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -2.642 -4.754 -6.053 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -5.114 -3.160 -2.967 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.878 -4.169 -5.201 1.00 0.00 H new ATOM 435 N VAL A 33 1.012 -0.044 -3.163 1.00 0.00 N ATOM 436 CA VAL A 33 0.691 1.370 -3.319 1.00 0.00 C ATOM 437 C VAL A 33 0.877 1.819 -4.764 1.00 0.00 C ATOM 438 O VAL A 33 1.373 1.065 -5.601 1.00 0.00 O ATOM 439 CB VAL A 33 1.565 2.248 -2.403 1.00 0.00 C ATOM 440 CG1 VAL A 33 1.406 1.829 -0.950 1.00 0.00 C ATOM 441 CG2 VAL A 33 3.023 2.176 -2.831 1.00 0.00 C ATOM 0 H VAL A 33 2.011 -0.248 -3.125 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.355 1.491 -3.036 1.00 0.00 H new ATOM 0 HB VAL A 33 1.233 3.282 -2.495 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.031 2.461 -0.319 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.363 1.937 -0.652 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.710 0.788 -0.836 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.627 2.802 -2.174 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.370 1.145 -2.769 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.119 2.530 -3.857 1.00 0.00 H new ATOM 451 N CYS A 34 0.475 3.053 -5.050 1.00 0.00 N ATOM 452 CA CYS A 34 0.596 3.604 -6.394 1.00 0.00 C ATOM 453 C CYS A 34 2.030 4.045 -6.674 1.00 0.00 C ATOM 454 O CYS A 34 2.790 4.343 -5.753 1.00 0.00 O ATOM 455 CB CYS A 34 -0.356 4.789 -6.569 1.00 0.00 C ATOM 456 SG CYS A 34 0.201 6.318 -5.750 1.00 0.00 S ATOM 0 H CYS A 34 0.063 3.690 -4.369 1.00 0.00 H new ATOM 0 HA CYS A 34 0.329 2.823 -7.106 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.483 4.985 -7.634 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.335 4.515 -6.177 1.00 0.00 H new ATOM 461 N VAL A 35 2.393 4.082 -7.952 1.00 0.00 N ATOM 462 CA VAL A 35 3.734 4.487 -8.355 1.00 0.00 C ATOM 463 C VAL A 35 3.811 5.993 -8.577 1.00 0.00 C ATOM 464 O VAL A 35 4.509 6.465 -9.475 1.00 0.00 O ATOM 465 CB VAL A 35 4.175 3.766 -9.642 1.00 0.00 C ATOM 466 CG1 VAL A 35 4.242 2.263 -9.417 1.00 0.00 C ATOM 467 CG2 VAL A 35 3.233 4.100 -10.789 1.00 0.00 C ATOM 0 H VAL A 35 1.776 3.836 -8.726 1.00 0.00 H new ATOM 0 HA VAL A 35 4.406 4.208 -7.543 1.00 0.00 H new ATOM 0 HB VAL A 35 5.173 4.114 -9.908 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.555 1.771 -10.338 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.960 2.045 -8.627 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.258 1.895 -9.125 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.560 3.582 -11.691 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.222 3.782 -10.534 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.241 5.176 -10.965 1.00 0.00 H new ATOM 477 N THR A 36 3.088 6.745 -7.753 1.00 0.00 N ATOM 478 CA THR A 36 3.072 8.198 -7.859 1.00 0.00 C ATOM 479 C THR A 36 3.248 8.852 -6.493 1.00 0.00 C ATOM 480 O THR A 36 4.325 9.349 -6.165 1.00 0.00 O ATOM 481 CB THR A 36 1.761 8.702 -8.492 1.00 0.00 C ATOM 482 OG1 THR A 36 1.547 8.059 -9.753 1.00 0.00 O ATOM 483 CG2 THR A 36 1.797 10.210 -8.685 1.00 0.00 C ATOM 0 H THR A 36 2.505 6.371 -7.004 1.00 0.00 H new ATOM 0 HA THR A 36 3.907 8.476 -8.502 1.00 0.00 H new ATOM 0 HB THR A 36 0.941 8.458 -7.817 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.711 8.384 -10.148 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.861 10.542 -9.133 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.930 10.697 -7.719 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.627 10.473 -9.341 1.00 0.00 H new ATOM 491 N CYS A 37 2.182 8.846 -5.699 1.00 0.00 N ATOM 492 CA CYS A 37 2.218 9.438 -4.367 1.00 0.00 C ATOM 493 C CYS A 37 2.329 8.358 -3.295 1.00 0.00 C ATOM 494 O CYS A 37 2.344 8.654 -2.100 1.00 0.00 O ATOM 495 CB CYS A 37 0.965 10.282 -4.128 1.00 0.00 C ATOM 496 SG CYS A 37 -0.552 9.307 -3.872 1.00 0.00 S ATOM 0 H CYS A 37 1.283 8.438 -5.955 1.00 0.00 H new ATOM 0 HA CYS A 37 3.097 10.079 -4.305 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.128 10.916 -3.256 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.818 10.945 -4.981 1.00 0.00 H new ATOM 501 N SER A 38 2.407 7.105 -3.731 1.00 0.00 N ATOM 502 CA SER A 38 2.514 5.980 -2.809 1.00 0.00 C ATOM 503 C SER A 38 1.356 5.981 -1.815 1.00 0.00 C ATOM 504 O SER A 38 1.564 5.969 -0.601 1.00 0.00 O ATOM 505 CB SER A 38 3.846 6.033 -2.058 1.00 0.00 C ATOM 506 OG SER A 38 3.816 7.013 -1.036 1.00 0.00 O ATOM 0 H SER A 38 2.398 6.843 -4.717 1.00 0.00 H new ATOM 0 HA SER A 38 2.470 5.059 -3.391 1.00 0.00 H new ATOM 0 HB2 SER A 38 4.061 5.057 -1.624 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.652 6.256 -2.757 1.00 0.00 H new ATOM 0 HG SER A 38 3.007 7.558 -1.129 1.00 0.00 H new ATOM 512 N LYS A 39 0.135 5.995 -2.339 1.00 0.00 N ATOM 513 CA LYS A 39 -1.057 5.996 -1.500 1.00 0.00 C ATOM 514 C LYS A 39 -1.528 4.572 -1.222 1.00 0.00 C ATOM 515 O LYS A 39 -1.742 3.786 -2.145 1.00 0.00 O ATOM 516 CB LYS A 39 -2.178 6.793 -2.172 1.00 0.00 C ATOM 517 CG LYS A 39 -3.514 6.686 -1.457 1.00 0.00 C ATOM 518 CD LYS A 39 -4.411 7.870 -1.772 1.00 0.00 C ATOM 519 CE LYS A 39 -4.222 8.996 -0.766 1.00 0.00 C ATOM 520 NZ LYS A 39 -2.944 9.727 -0.986 1.00 0.00 N ATOM 0 H LYS A 39 -0.055 6.006 -3.341 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.802 6.468 -0.551 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.886 7.842 -2.223 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -2.296 6.444 -3.198 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -4.012 5.762 -1.751 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.348 6.630 -0.381 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -4.193 8.236 -2.775 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.453 7.549 -1.769 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -5.057 9.693 -0.840 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -4.237 8.587 0.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -2.977 10.641 -0.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -2.153 9.162 -0.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -2.808 9.889 -2.004 1.00 0.00 H new ATOM 534 N LYS A 40 -1.691 4.246 0.056 1.00 0.00 N ATOM 535 CA LYS A 40 -2.140 2.918 0.456 1.00 0.00 C ATOM 536 C LYS A 40 -3.412 2.526 -0.288 1.00 0.00 C ATOM 537 O LYS A 40 -4.516 2.900 0.110 1.00 0.00 O ATOM 538 CB LYS A 40 -2.385 2.874 1.966 1.00 0.00 C ATOM 539 CG LYS A 40 -1.110 2.785 2.787 1.00 0.00 C ATOM 540 CD LYS A 40 -0.686 1.342 3.005 1.00 0.00 C ATOM 541 CE LYS A 40 -1.567 0.652 4.035 1.00 0.00 C ATOM 542 NZ LYS A 40 -2.791 0.071 3.418 1.00 0.00 N ATOM 0 H LYS A 40 -1.519 4.884 0.833 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.357 2.205 0.200 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.936 3.766 2.262 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.017 2.017 2.198 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.312 3.327 2.280 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.263 3.270 3.751 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -0.736 0.800 2.060 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.353 1.313 3.335 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -0.999 -0.137 4.528 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.853 1.368 4.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -3.613 0.664 3.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -2.674 0.032 2.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -2.942 -0.890 3.786 1.00 0.00 H new ATOM 556 N LEU A 41 -3.251 1.771 -1.369 1.00 0.00 N ATOM 557 CA LEU A 41 -4.388 1.327 -2.168 1.00 0.00 C ATOM 558 C LEU A 41 -5.266 0.363 -1.377 1.00 0.00 C ATOM 559 O LEU A 41 -6.493 0.433 -1.438 1.00 0.00 O ATOM 560 CB LEU A 41 -3.902 0.654 -3.453 1.00 0.00 C ATOM 561 CG LEU A 41 -2.989 1.495 -4.346 1.00 0.00 C ATOM 562 CD1 LEU A 41 -2.411 0.646 -5.468 1.00 0.00 C ATOM 563 CD2 LEU A 41 -3.748 2.686 -4.913 1.00 0.00 C ATOM 0 H LEU A 41 -2.345 1.453 -1.712 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.983 2.203 -2.426 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.372 -0.260 -3.183 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.774 0.357 -4.036 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.164 1.870 -3.740 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.764 1.261 -6.093 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.832 -0.174 -5.043 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.222 0.241 -6.073 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -3.083 3.273 -5.546 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -4.592 2.331 -5.504 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.113 3.307 -4.095 1.00 0.00 H new ATOM 575 N ALA A 42 -4.629 -0.535 -0.633 1.00 0.00 N ATOM 576 CA ALA A 42 -5.352 -1.511 0.174 1.00 0.00 C ATOM 577 C ALA A 42 -6.579 -0.882 0.826 1.00 0.00 C ATOM 578 O ALA A 42 -6.463 0.051 1.619 1.00 0.00 O ATOM 579 CB ALA A 42 -4.435 -2.104 1.233 1.00 0.00 C ATOM 0 H ALA A 42 -3.613 -0.607 -0.572 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.692 -2.310 -0.485 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -4.988 -2.831 1.828 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.592 -2.597 0.749 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -4.067 -1.309 1.882 1.00 0.00 H new ATOM 585 N GLY A 43 -7.755 -1.400 0.486 1.00 0.00 N ATOM 586 CA GLY A 43 -8.987 -0.876 1.048 1.00 0.00 C ATOM 587 C GLY A 43 -9.484 0.352 0.311 1.00 0.00 C ATOM 588 O GLY A 43 -10.690 0.564 0.189 1.00 0.00 O ATOM 0 H GLY A 43 -7.877 -2.173 -0.168 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.754 -1.649 1.018 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -8.827 -0.627 2.097 1.00 0.00 H new ATOM 592 N GLN A 44 -8.552 1.163 -0.180 1.00 0.00 N ATOM 593 CA GLN A 44 -8.903 2.377 -0.907 1.00 0.00 C ATOM 594 C GLN A 44 -9.099 2.086 -2.391 1.00 0.00 C ATOM 595 O GLN A 44 -8.424 1.228 -2.960 1.00 0.00 O ATOM 596 CB GLN A 44 -7.818 3.439 -0.722 1.00 0.00 C ATOM 597 CG GLN A 44 -7.940 4.608 -1.686 1.00 0.00 C ATOM 598 CD GLN A 44 -8.926 5.656 -1.210 1.00 0.00 C ATOM 599 OE1 GLN A 44 -8.791 6.200 -0.113 1.00 0.00 O ATOM 600 NE2 GLN A 44 -9.926 5.946 -2.034 1.00 0.00 N ATOM 0 H GLN A 44 -7.549 1.001 -0.088 1.00 0.00 H new ATOM 0 HA GLN A 44 -9.843 2.753 -0.503 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -7.861 3.816 0.300 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -6.841 2.974 -0.850 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -6.961 5.069 -1.818 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -8.252 4.238 -2.662 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -10.000 5.471 -2.934 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -10.621 6.644 -1.767 1.00 0.00 H new ATOM 609 N ARG A 45 -10.026 2.807 -3.013 1.00 0.00 N ATOM 610 CA ARG A 45 -10.312 2.624 -4.431 1.00 0.00 C ATOM 611 C ARG A 45 -9.061 2.862 -5.272 1.00 0.00 C ATOM 612 O ARG A 45 -8.407 3.898 -5.152 1.00 0.00 O ATOM 613 CB ARG A 45 -11.426 3.574 -4.875 1.00 0.00 C ATOM 614 CG ARG A 45 -12.824 3.022 -4.646 1.00 0.00 C ATOM 615 CD ARG A 45 -13.152 1.910 -5.629 1.00 0.00 C ATOM 616 NE ARG A 45 -14.219 1.042 -5.138 1.00 0.00 N ATOM 617 CZ ARG A 45 -15.511 1.308 -5.288 1.00 0.00 C ATOM 618 NH1 ARG A 45 -15.896 2.413 -5.912 1.00 0.00 N ATOM 619 NH2 ARG A 45 -16.423 0.469 -4.813 1.00 0.00 N ATOM 0 H ARG A 45 -10.592 3.523 -2.558 1.00 0.00 H new ATOM 0 HA ARG A 45 -10.640 1.595 -4.581 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -11.324 4.517 -4.337 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -11.301 3.797 -5.935 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -12.904 2.644 -3.627 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -13.554 3.825 -4.746 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -13.449 2.346 -6.583 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -12.258 1.315 -5.815 1.00 0.00 H new ATOM 0 HE ARG A 45 -13.957 0.184 -4.653 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -15.199 3.061 -6.278 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -16.889 2.615 -6.026 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -16.132 -0.382 -4.332 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -17.415 0.675 -4.929 1.00 0.00 H new ATOM 633 N PHE A 46 -8.734 1.895 -6.124 1.00 0.00 N ATOM 634 CA PHE A 46 -7.562 1.998 -6.984 1.00 0.00 C ATOM 635 C PHE A 46 -7.876 1.506 -8.394 1.00 0.00 C ATOM 636 O PHE A 46 -8.900 0.862 -8.625 1.00 0.00 O ATOM 637 CB PHE A 46 -6.400 1.193 -6.398 1.00 0.00 C ATOM 638 CG PHE A 46 -6.667 -0.284 -6.333 1.00 0.00 C ATOM 639 CD1 PHE A 46 -6.387 -1.099 -7.418 1.00 0.00 C ATOM 640 CD2 PHE A 46 -7.197 -0.856 -5.188 1.00 0.00 C ATOM 641 CE1 PHE A 46 -6.633 -2.458 -7.361 1.00 0.00 C ATOM 642 CE2 PHE A 46 -7.445 -2.214 -5.126 1.00 0.00 C ATOM 643 CZ PHE A 46 -7.161 -3.017 -6.213 1.00 0.00 C ATOM 0 H PHE A 46 -9.265 1.031 -6.237 1.00 0.00 H new ATOM 0 HA PHE A 46 -7.276 3.048 -7.040 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -5.508 1.367 -7.000 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.184 1.560 -5.395 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -5.972 -0.668 -8.317 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -7.419 -0.233 -4.334 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -6.412 -3.083 -8.214 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -7.861 -2.647 -4.228 1.00 0.00 H new ATOM 0 HZ PHE A 46 -7.351 -4.079 -6.166 1.00 0.00 H new ATOM 653 N THR A 47 -6.988 1.815 -9.334 1.00 0.00 N ATOM 654 CA THR A 47 -7.170 1.406 -10.721 1.00 0.00 C ATOM 655 C THR A 47 -5.960 0.631 -11.229 1.00 0.00 C ATOM 656 O THR A 47 -4.826 0.911 -10.844 1.00 0.00 O ATOM 657 CB THR A 47 -7.410 2.621 -11.637 1.00 0.00 C ATOM 658 OG1 THR A 47 -8.412 3.472 -11.071 1.00 0.00 O ATOM 659 CG2 THR A 47 -7.841 2.175 -13.026 1.00 0.00 C ATOM 0 H THR A 47 -6.136 2.347 -9.160 1.00 0.00 H new ATOM 0 HA THR A 47 -8.048 0.761 -10.748 1.00 0.00 H new ATOM 0 HB THR A 47 -6.474 3.172 -11.724 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.294 4.385 -11.407 1.00 0.00 H new ATOM 0 HG21 THR A 47 -8.005 3.050 -13.655 1.00 0.00 H new ATOM 0 HG22 THR A 47 -7.062 1.552 -13.466 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.766 1.602 -12.954 1.00 0.00 H new ATOM 667 N ALA A 48 -6.210 -0.344 -12.097 1.00 0.00 N ATOM 668 CA ALA A 48 -5.140 -1.158 -12.660 1.00 0.00 C ATOM 669 C ALA A 48 -4.890 -0.801 -14.121 1.00 0.00 C ATOM 670 O ALA A 48 -5.739 -1.036 -14.982 1.00 0.00 O ATOM 671 CB ALA A 48 -5.475 -2.636 -12.525 1.00 0.00 C ATOM 0 H ALA A 48 -7.144 -0.589 -12.425 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.227 -0.951 -12.102 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.667 -3.232 -12.950 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -5.596 -2.887 -11.471 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.402 -2.849 -13.057 1.00 0.00 H new ATOM 677 N VAL A 49 -3.720 -0.232 -14.395 1.00 0.00 N ATOM 678 CA VAL A 49 -3.358 0.157 -15.753 1.00 0.00 C ATOM 679 C VAL A 49 -2.173 -0.656 -16.260 1.00 0.00 C ATOM 680 O VAL A 49 -1.160 -0.788 -15.574 1.00 0.00 O ATOM 681 CB VAL A 49 -3.011 1.655 -15.833 1.00 0.00 C ATOM 682 CG1 VAL A 49 -2.808 2.079 -17.280 1.00 0.00 C ATOM 683 CG2 VAL A 49 -4.098 2.490 -15.173 1.00 0.00 C ATOM 0 H VAL A 49 -3.007 -0.030 -13.694 1.00 0.00 H new ATOM 0 HA VAL A 49 -4.226 -0.042 -16.382 1.00 0.00 H new ATOM 0 HB VAL A 49 -2.078 1.823 -15.295 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -2.564 3.141 -17.317 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -1.992 1.503 -17.717 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -3.723 1.897 -17.844 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -3.836 3.546 -15.239 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -5.047 2.319 -15.681 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.191 2.204 -14.125 1.00 0.00 H new ATOM 693 N GLU A 50 -2.307 -1.200 -17.466 1.00 0.00 N ATOM 694 CA GLU A 50 -1.246 -2.001 -18.064 1.00 0.00 C ATOM 695 C GLU A 50 0.127 -1.514 -17.608 1.00 0.00 C ATOM 696 O GLU A 50 0.994 -2.312 -17.253 1.00 0.00 O ATOM 697 CB GLU A 50 -1.336 -1.948 -19.591 1.00 0.00 C ATOM 698 CG GLU A 50 -1.257 -0.541 -20.157 1.00 0.00 C ATOM 699 CD GLU A 50 -1.738 -0.462 -21.593 1.00 0.00 C ATOM 700 OE1 GLU A 50 -0.916 -0.675 -22.508 1.00 0.00 O ATOM 701 OE2 GLU A 50 -2.939 -0.187 -21.801 1.00 0.00 O ATOM 0 H GLU A 50 -3.139 -1.100 -18.047 1.00 0.00 H new ATOM 0 HA GLU A 50 -1.375 -3.032 -17.734 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -0.530 -2.547 -20.015 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -2.273 -2.406 -19.907 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -1.856 0.129 -19.540 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -0.227 -0.189 -20.103 1.00 0.00 H new ATOM 708 N ASP A 51 0.316 -0.199 -17.622 1.00 0.00 N ATOM 709 CA ASP A 51 1.582 0.396 -17.210 1.00 0.00 C ATOM 710 C ASP A 51 1.859 0.117 -15.736 1.00 0.00 C ATOM 711 O ASP A 51 2.734 -0.679 -15.399 1.00 0.00 O ATOM 712 CB ASP A 51 1.567 1.904 -17.463 1.00 0.00 C ATOM 713 CG ASP A 51 2.930 2.538 -17.261 1.00 0.00 C ATOM 714 OD1 ASP A 51 3.945 1.840 -17.466 1.00 0.00 O ATOM 715 OD2 ASP A 51 2.981 3.732 -16.900 1.00 0.00 O ATOM 0 H ASP A 51 -0.391 0.475 -17.914 1.00 0.00 H new ATOM 0 HA ASP A 51 2.378 -0.056 -17.802 1.00 0.00 H new ATOM 0 HB2 ASP A 51 1.228 2.095 -18.481 1.00 0.00 H new ATOM 0 HB3 ASP A 51 0.847 2.375 -16.793 1.00 0.00 H new ATOM 720 N GLN A 52 1.107 0.780 -14.862 1.00 0.00 N ATOM 721 CA GLN A 52 1.274 0.604 -13.424 1.00 0.00 C ATOM 722 C GLN A 52 -0.031 0.887 -12.687 1.00 0.00 C ATOM 723 O GLN A 52 -1.061 1.155 -13.307 1.00 0.00 O ATOM 724 CB GLN A 52 2.378 1.524 -12.901 1.00 0.00 C ATOM 725 CG GLN A 52 3.695 1.379 -13.647 1.00 0.00 C ATOM 726 CD GLN A 52 4.868 1.957 -12.879 1.00 0.00 C ATOM 727 OE1 GLN A 52 5.034 3.174 -12.802 1.00 0.00 O ATOM 728 NE2 GLN A 52 5.688 1.084 -12.306 1.00 0.00 N ATOM 0 H GLN A 52 0.377 1.443 -15.124 1.00 0.00 H new ATOM 0 HA GLN A 52 1.557 -0.432 -13.240 1.00 0.00 H new ATOM 0 HB2 GLN A 52 2.042 2.558 -12.972 1.00 0.00 H new ATOM 0 HB3 GLN A 52 2.544 1.315 -11.844 1.00 0.00 H new ATOM 0 HG2 GLN A 52 3.881 0.324 -13.846 1.00 0.00 H new ATOM 0 HG3 GLN A 52 3.617 1.877 -14.613 1.00 0.00 H new ATOM 0 HE21 GLN A 52 5.511 0.083 -12.396 1.00 0.00 H new ATOM 0 HE22 GLN A 52 6.494 1.414 -11.776 1.00 0.00 H new ATOM 737 N TYR A 53 0.019 0.824 -11.361 1.00 0.00 N ATOM 738 CA TYR A 53 -1.159 1.071 -10.539 1.00 0.00 C ATOM 739 C TYR A 53 -1.202 2.522 -10.069 1.00 0.00 C ATOM 740 O TYR A 53 -0.191 3.078 -9.641 1.00 0.00 O ATOM 741 CB TYR A 53 -1.170 0.132 -9.332 1.00 0.00 C ATOM 742 CG TYR A 53 -0.934 -1.318 -9.690 1.00 0.00 C ATOM 743 CD1 TYR A 53 -1.779 -1.983 -10.570 1.00 0.00 C ATOM 744 CD2 TYR A 53 0.134 -2.023 -9.149 1.00 0.00 C ATOM 745 CE1 TYR A 53 -1.568 -3.308 -10.900 1.00 0.00 C ATOM 746 CE2 TYR A 53 0.354 -3.347 -9.474 1.00 0.00 C ATOM 747 CZ TYR A 53 -0.499 -3.985 -10.350 1.00 0.00 C ATOM 748 OH TYR A 53 -0.284 -5.305 -10.676 1.00 0.00 O ATOM 0 H TYR A 53 0.863 0.604 -10.833 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.042 0.880 -11.148 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -0.404 0.452 -8.626 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.130 0.220 -8.823 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -2.615 -1.455 -11.004 1.00 0.00 H new ATOM 0 HD2 TYR A 53 0.804 -1.527 -8.462 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -2.236 -3.811 -11.584 1.00 0.00 H new ATOM 0 HE2 TYR A 53 1.189 -3.880 -9.045 1.00 0.00 H new ATOM 0 HH TYR A 53 0.510 -5.633 -10.204 1.00 0.00 H new ATOM 758 N TYR A 54 -2.381 3.129 -10.152 1.00 0.00 N ATOM 759 CA TYR A 54 -2.558 4.515 -9.738 1.00 0.00 C ATOM 760 C TYR A 54 -3.777 4.662 -8.833 1.00 0.00 C ATOM 761 O TYR A 54 -4.900 4.347 -9.228 1.00 0.00 O ATOM 762 CB TYR A 54 -2.704 5.421 -10.962 1.00 0.00 C ATOM 763 CG TYR A 54 -1.492 5.418 -11.866 1.00 0.00 C ATOM 764 CD1 TYR A 54 -1.311 4.419 -12.814 1.00 0.00 C ATOM 765 CD2 TYR A 54 -0.528 6.414 -11.771 1.00 0.00 C ATOM 766 CE1 TYR A 54 -0.204 4.412 -13.641 1.00 0.00 C ATOM 767 CE2 TYR A 54 0.580 6.416 -12.595 1.00 0.00 C ATOM 768 CZ TYR A 54 0.738 5.413 -13.528 1.00 0.00 C ATOM 769 OH TYR A 54 1.842 5.411 -14.350 1.00 0.00 O ATOM 0 H TYR A 54 -3.228 2.682 -10.502 1.00 0.00 H new ATOM 0 HA TYR A 54 -1.673 4.815 -9.176 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -3.575 5.105 -11.536 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -2.895 6.441 -10.628 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -2.048 3.635 -12.906 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -0.647 7.200 -11.040 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -0.077 3.627 -14.372 1.00 0.00 H new ATOM 0 HE2 TYR A 54 1.319 7.199 -12.509 1.00 0.00 H new ATOM 0 HH TYR A 54 2.406 6.185 -14.142 1.00 0.00 H new ATOM 779 N CYS A 55 -3.549 5.145 -7.616 1.00 0.00 N ATOM 780 CA CYS A 55 -4.627 5.335 -6.653 1.00 0.00 C ATOM 781 C CYS A 55 -5.732 6.208 -7.240 1.00 0.00 C ATOM 782 O CYS A 55 -5.466 7.137 -8.003 1.00 0.00 O ATOM 783 CB CYS A 55 -4.087 5.971 -5.371 1.00 0.00 C ATOM 784 SG CYS A 55 -3.554 7.702 -5.566 1.00 0.00 S ATOM 0 H CYS A 55 -2.626 5.412 -7.273 1.00 0.00 H new ATOM 0 HA CYS A 55 -5.047 4.357 -6.417 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -4.858 5.924 -4.602 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -3.244 5.381 -5.013 1.00 0.00 H new ATOM 789 N VAL A 56 -6.974 5.902 -6.879 1.00 0.00 N ATOM 790 CA VAL A 56 -8.121 6.659 -7.368 1.00 0.00 C ATOM 791 C VAL A 56 -7.754 8.120 -7.605 1.00 0.00 C ATOM 792 O VAL A 56 -7.965 8.654 -8.694 1.00 0.00 O ATOM 793 CB VAL A 56 -9.301 6.591 -6.380 1.00 0.00 C ATOM 794 CG1 VAL A 56 -8.885 7.119 -5.015 1.00 0.00 C ATOM 795 CG2 VAL A 56 -10.493 7.366 -6.921 1.00 0.00 C ATOM 0 H VAL A 56 -7.212 5.135 -6.250 1.00 0.00 H new ATOM 0 HA VAL A 56 -8.421 6.205 -8.312 1.00 0.00 H new ATOM 0 HB VAL A 56 -9.597 5.548 -6.264 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -9.731 7.063 -4.330 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -8.064 6.517 -4.627 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -8.562 8.156 -5.109 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -11.318 7.308 -6.211 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -10.213 8.409 -7.067 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -10.804 6.937 -7.874 1.00 0.00 H new ATOM 805 N ASP A 57 -7.204 8.760 -6.580 1.00 0.00 N ATOM 806 CA ASP A 57 -6.806 10.160 -6.677 1.00 0.00 C ATOM 807 C ASP A 57 -5.933 10.392 -7.906 1.00 0.00 C ATOM 808 O ASP A 57 -6.368 11.002 -8.884 1.00 0.00 O ATOM 809 CB ASP A 57 -6.055 10.587 -5.415 1.00 0.00 C ATOM 810 CG ASP A 57 -6.989 10.875 -4.255 1.00 0.00 C ATOM 811 OD1 ASP A 57 -8.124 11.332 -4.506 1.00 0.00 O ATOM 812 OD2 ASP A 57 -6.585 10.642 -3.097 1.00 0.00 O ATOM 0 H ASP A 57 -7.023 8.332 -5.672 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.709 10.763 -6.775 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -5.356 9.801 -5.128 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -5.464 11.477 -5.631 1.00 0.00 H new ATOM 817 N CYS A 58 -4.699 9.904 -7.850 1.00 0.00 N ATOM 818 CA CYS A 58 -3.763 10.060 -8.957 1.00 0.00 C ATOM 819 C CYS A 58 -4.464 9.848 -10.296 1.00 0.00 C ATOM 820 O CYS A 58 -4.401 10.699 -11.183 1.00 0.00 O ATOM 821 CB CYS A 58 -2.603 9.072 -8.815 1.00 0.00 C ATOM 822 SG CYS A 58 -1.394 9.525 -7.530 1.00 0.00 S ATOM 0 H CYS A 58 -4.323 9.397 -7.049 1.00 0.00 H new ATOM 0 HA CYS A 58 -3.371 11.077 -8.928 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -3.006 8.085 -8.588 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -2.088 8.993 -9.772 1.00 0.00 H new ATOM 827 N TYR A 59 -5.133 8.708 -10.433 1.00 0.00 N ATOM 828 CA TYR A 59 -5.844 8.383 -11.664 1.00 0.00 C ATOM 829 C TYR A 59 -6.529 9.619 -12.240 1.00 0.00 C ATOM 830 O TYR A 59 -6.531 9.834 -13.452 1.00 0.00 O ATOM 831 CB TYR A 59 -6.879 7.287 -11.405 1.00 0.00 C ATOM 832 CG TYR A 59 -7.378 6.615 -12.664 1.00 0.00 C ATOM 833 CD1 TYR A 59 -6.663 5.579 -13.252 1.00 0.00 C ATOM 834 CD2 TYR A 59 -8.564 7.017 -13.266 1.00 0.00 C ATOM 835 CE1 TYR A 59 -7.115 4.963 -14.403 1.00 0.00 C ATOM 836 CE2 TYR A 59 -9.024 6.406 -14.416 1.00 0.00 C ATOM 837 CZ TYR A 59 -8.296 5.380 -14.981 1.00 0.00 C ATOM 838 OH TYR A 59 -8.750 4.769 -16.128 1.00 0.00 O ATOM 0 H TYR A 59 -5.198 7.994 -9.707 1.00 0.00 H new ATOM 0 HA TYR A 59 -5.116 8.022 -12.390 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -6.442 6.533 -10.750 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -7.727 7.718 -10.873 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -5.738 5.250 -12.802 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -9.136 7.821 -12.827 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -6.547 4.159 -14.848 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -9.949 6.730 -14.870 1.00 0.00 H new ATOM 0 HH TYR A 59 -9.595 5.180 -16.405 1.00 0.00 H new ATOM 848 N LYS A 60 -7.110 10.429 -11.361 1.00 0.00 N ATOM 849 CA LYS A 60 -7.797 11.645 -11.779 1.00 0.00 C ATOM 850 C LYS A 60 -6.815 12.648 -12.375 1.00 0.00 C ATOM 851 O LYS A 60 -7.124 13.327 -13.353 1.00 0.00 O ATOM 852 CB LYS A 60 -8.528 12.276 -10.591 1.00 0.00 C ATOM 853 CG LYS A 60 -9.443 11.310 -9.858 1.00 0.00 C ATOM 854 CD LYS A 60 -10.620 10.892 -10.722 1.00 0.00 C ATOM 855 CE LYS A 60 -11.646 12.009 -10.846 1.00 0.00 C ATOM 856 NZ LYS A 60 -12.453 12.160 -9.604 1.00 0.00 N ATOM 0 H LYS A 60 -7.119 10.265 -10.354 1.00 0.00 H new ATOM 0 HA LYS A 60 -8.524 11.376 -12.545 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -7.792 12.670 -9.890 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -9.116 13.123 -10.945 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -8.878 10.427 -9.560 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -9.809 11.777 -8.944 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -10.264 10.612 -11.713 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -11.092 10.009 -10.292 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -11.137 12.948 -11.065 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -12.308 11.802 -11.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -13.217 12.847 -9.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -12.864 11.241 -9.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -11.843 12.498 -8.832 1.00 0.00 H new ATOM 870 N ASN A 61 -5.629 12.733 -11.781 1.00 0.00 N ATOM 871 CA ASN A 61 -4.601 13.652 -12.255 1.00 0.00 C ATOM 872 C ASN A 61 -4.040 13.195 -13.598 1.00 0.00 C ATOM 873 O ASN A 61 -3.823 14.004 -14.500 1.00 0.00 O ATOM 874 CB ASN A 61 -3.472 13.761 -11.228 1.00 0.00 C ATOM 875 CG ASN A 61 -3.712 14.869 -10.220 1.00 0.00 C ATOM 876 OD1 ASN A 61 -4.591 15.710 -10.403 1.00 0.00 O ATOM 877 ND2 ASN A 61 -2.927 14.874 -9.149 1.00 0.00 N ATOM 0 H ASN A 61 -5.356 12.177 -10.971 1.00 0.00 H new ATOM 0 HA ASN A 61 -5.058 14.632 -12.387 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -3.370 12.811 -10.703 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -2.530 13.942 -11.746 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -3.040 15.595 -8.437 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -2.211 14.156 -9.038 1.00 0.00 H new ATOM 884 N PHE A 62 -3.806 11.893 -13.723 1.00 0.00 N ATOM 885 CA PHE A 62 -3.270 11.327 -14.955 1.00 0.00 C ATOM 886 C PHE A 62 -4.295 11.409 -16.082 1.00 0.00 C ATOM 887 O PHE A 62 -4.012 11.940 -17.157 1.00 0.00 O ATOM 888 CB PHE A 62 -2.853 9.871 -14.734 1.00 0.00 C ATOM 889 CG PHE A 62 -2.568 9.130 -16.008 1.00 0.00 C ATOM 890 CD1 PHE A 62 -1.499 9.493 -16.812 1.00 0.00 C ATOM 891 CD2 PHE A 62 -3.367 8.069 -16.402 1.00 0.00 C ATOM 892 CE1 PHE A 62 -1.233 8.812 -17.986 1.00 0.00 C ATOM 893 CE2 PHE A 62 -3.106 7.384 -17.574 1.00 0.00 C ATOM 894 CZ PHE A 62 -2.038 7.757 -18.367 1.00 0.00 C ATOM 0 H PHE A 62 -3.979 11.210 -12.986 1.00 0.00 H new ATOM 0 HA PHE A 62 -2.394 11.909 -15.241 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -1.965 9.848 -14.103 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -3.644 9.353 -14.191 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -0.866 10.317 -16.518 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -4.204 7.774 -15.786 1.00 0.00 H new ATOM 0 HE1 PHE A 62 -0.397 9.105 -18.604 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -3.736 6.558 -17.869 1.00 0.00 H new ATOM 0 HZ PHE A 62 -1.833 7.224 -19.284 1.00 0.00 H new ATOM 904 N VAL A 63 -5.487 10.878 -15.830 1.00 0.00 N ATOM 905 CA VAL A 63 -6.556 10.891 -16.822 1.00 0.00 C ATOM 906 C VAL A 63 -6.865 12.313 -17.278 1.00 0.00 C ATOM 907 O VAL A 63 -7.083 12.561 -18.464 1.00 0.00 O ATOM 908 CB VAL A 63 -7.842 10.250 -16.270 1.00 0.00 C ATOM 909 CG1 VAL A 63 -7.602 8.791 -15.914 1.00 0.00 C ATOM 910 CG2 VAL A 63 -8.348 11.025 -15.062 1.00 0.00 C ATOM 0 H VAL A 63 -5.737 10.433 -14.947 1.00 0.00 H new ATOM 0 HA VAL A 63 -6.205 10.308 -17.673 1.00 0.00 H new ATOM 0 HB VAL A 63 -8.607 10.289 -17.045 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -8.522 8.355 -15.526 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -7.290 8.246 -16.805 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -6.821 8.725 -15.156 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -9.258 10.558 -14.685 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -7.587 11.020 -14.282 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -8.562 12.053 -15.353 1.00 0.00 H new ATOM 920 N SER A 64 -6.882 13.243 -16.329 1.00 0.00 N ATOM 921 CA SER A 64 -7.168 14.640 -16.632 1.00 0.00 C ATOM 922 C SER A 64 -6.260 15.567 -15.830 1.00 0.00 C ATOM 923 O SER A 64 -6.430 15.728 -14.622 1.00 0.00 O ATOM 924 CB SER A 64 -8.634 14.959 -16.334 1.00 0.00 C ATOM 925 OG SER A 64 -9.500 14.100 -17.055 1.00 0.00 O ATOM 0 H SER A 64 -6.701 13.054 -15.343 1.00 0.00 H new ATOM 0 HA SER A 64 -6.977 14.802 -17.693 1.00 0.00 H new ATOM 0 HB2 SER A 64 -8.822 14.856 -15.265 1.00 0.00 H new ATOM 0 HB3 SER A 64 -8.844 15.996 -16.596 1.00 0.00 H new ATOM 0 HG SER A 64 -10.431 14.323 -16.846 1.00 0.00 H new ATOM 931 N GLY A 65 -5.294 16.175 -16.511 1.00 0.00 N ATOM 932 CA GLY A 65 -4.373 17.079 -15.847 1.00 0.00 C ATOM 933 C GLY A 65 -3.205 17.469 -16.731 1.00 0.00 C ATOM 934 O GLY A 65 -2.716 16.677 -17.535 1.00 0.00 O ATOM 0 H GLY A 65 -5.133 16.058 -17.511 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -4.908 17.978 -15.540 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -3.996 16.607 -14.940 1.00 0.00 H new ATOM 938 N PRO A 66 -2.741 18.720 -16.587 1.00 0.00 N ATOM 939 CA PRO A 66 -1.619 19.243 -17.371 1.00 0.00 C ATOM 940 C PRO A 66 -0.291 18.601 -16.983 1.00 0.00 C ATOM 941 O PRO A 66 0.274 18.908 -15.933 1.00 0.00 O ATOM 942 CB PRO A 66 -1.612 20.735 -17.029 1.00 0.00 C ATOM 943 CG PRO A 66 -2.252 20.819 -15.686 1.00 0.00 C ATOM 944 CD PRO A 66 -3.277 19.719 -15.647 1.00 0.00 C ATOM 0 HA PRO A 66 -1.734 19.036 -18.435 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -0.597 21.132 -17.009 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -2.166 21.313 -17.768 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -1.514 20.693 -14.893 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -2.718 21.793 -15.536 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -3.387 19.308 -14.644 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -4.260 20.075 -15.956 1.00 0.00 H new ATOM 952 N SER A 67 0.202 17.709 -17.836 1.00 0.00 N ATOM 953 CA SER A 67 1.462 17.022 -17.580 1.00 0.00 C ATOM 954 C SER A 67 2.628 18.006 -17.580 1.00 0.00 C ATOM 955 O SER A 67 3.292 18.199 -18.598 1.00 0.00 O ATOM 956 CB SER A 67 1.697 15.935 -18.631 1.00 0.00 C ATOM 957 OG SER A 67 1.741 16.489 -19.935 1.00 0.00 O ATOM 0 H SER A 67 -0.252 17.445 -18.710 1.00 0.00 H new ATOM 0 HA SER A 67 1.401 16.559 -16.595 1.00 0.00 H new ATOM 0 HB2 SER A 67 2.633 15.417 -18.420 1.00 0.00 H new ATOM 0 HB3 SER A 67 0.902 15.192 -18.575 1.00 0.00 H new ATOM 0 HG SER A 67 2.303 17.292 -19.930 1.00 0.00 H new ATOM 963 N SER A 68 2.869 18.627 -16.429 1.00 0.00 N ATOM 964 CA SER A 68 3.952 19.594 -16.296 1.00 0.00 C ATOM 965 C SER A 68 4.533 19.568 -14.885 1.00 0.00 C ATOM 966 O SER A 68 3.818 19.338 -13.911 1.00 0.00 O ATOM 967 CB SER A 68 3.450 21.001 -16.626 1.00 0.00 C ATOM 968 OG SER A 68 3.583 21.279 -18.009 1.00 0.00 O ATOM 0 H SER A 68 2.329 18.478 -15.576 1.00 0.00 H new ATOM 0 HA SER A 68 4.738 19.321 -17.000 1.00 0.00 H new ATOM 0 HB2 SER A 68 2.405 21.096 -16.332 1.00 0.00 H new ATOM 0 HB3 SER A 68 4.012 21.735 -16.049 1.00 0.00 H new ATOM 0 HG SER A 68 3.548 20.441 -18.516 1.00 0.00 H new ATOM 974 N GLY A 69 5.838 19.804 -14.785 1.00 0.00 N ATOM 975 CA GLY A 69 6.495 19.803 -13.491 1.00 0.00 C ATOM 976 C GLY A 69 6.070 18.633 -12.627 1.00 0.00 C ATOM 977 O GLY A 69 5.934 17.524 -13.143 1.00 0.00 O ATOM 0 H GLY A 69 6.452 19.996 -15.577 1.00 0.00 H new ATOM 0 HA2 GLY A 69 7.575 19.771 -13.635 1.00 0.00 H new ATOM 0 HA3 GLY A 69 6.270 20.735 -12.972 1.00 0.00 H new TER 981 GLY A 69 HETATM 982 ZN ZN A 201 7.235 -5.960 -0.705 1.00 0.00 ZN HETATM 983 ZN ZN A 401 -1.283 8.080 -5.714 1.00 0.00 ZN