USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 281 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 30 LYS NZ :NH3+ 159:sc= 1.06 (180deg=0) USER MOD Set 1.2: A 31 THR OG1 : rot -12:sc= 2.07 USER MOD Set 2.1: A 16 GLN : amide:sc= -1.39 K(o=-0.15,f=-8.5!) USER MOD Set 2.2: A 20 SER OG : rot 143:sc= 1.24 USER MOD Set 2.3: A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ARG N :NH3+ -163:sc= -0.043 (180deg=-0.361) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 140:sc= -2.05 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -165:sc= -0.0362 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HE2:sc= -2.63 K(o=-2.6,f=-6!) USER MOD Single : A 21 MET CE :methyl -117:sc= -0.0159 (180deg=-0.0569) USER MOD Single : A 22 LYS NZ :NH3+ 159:sc= -0.122 (180deg=-0.79) USER MOD Single : A 26 SER OG : rot 96:sc= 0.96 USER MOD Single : A 34 THR OG1 : rot -51:sc= 0.91 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.659 3.326 -3.105 1.00 0.00 N ATOM 2 CA ARG A 1 1.781 2.265 -3.687 1.00 0.00 C ATOM 3 C ARG A 1 2.241 0.844 -3.343 1.00 0.00 C ATOM 4 O ARG A 1 1.459 -0.081 -3.442 1.00 0.00 O ATOM 5 CB ARG A 1 1.728 2.413 -5.222 1.00 0.00 C ATOM 6 CG ARG A 1 0.972 3.715 -5.564 1.00 0.00 C ATOM 7 CD ARG A 1 0.844 3.866 -7.085 1.00 0.00 C ATOM 8 NE ARG A 1 -0.102 4.995 -7.323 1.00 0.00 N ATOM 9 CZ ARG A 1 0.256 6.021 -8.034 1.00 0.00 C ATOM 10 NH1 ARG A 1 0.285 5.903 -9.325 1.00 0.00 N ATOM 11 NH2 ARG A 1 0.567 7.117 -7.418 1.00 0.00 N ATOM 0 H1 ARG A 1 2.158 4.237 -3.119 1.00 0.00 H new ATOM 0 H2 ARG A 1 2.899 3.078 -2.124 1.00 0.00 H new ATOM 0 H3 ARG A 1 3.531 3.402 -3.667 1.00 0.00 H new ATOM 0 HA ARG A 1 0.794 2.406 -3.246 1.00 0.00 H new ATOM 0 HB2 ARG A 1 2.736 2.441 -5.635 1.00 0.00 H new ATOM 0 HB3 ARG A 1 1.225 1.555 -5.668 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -0.018 3.701 -5.108 1.00 0.00 H new ATOM 0 HG3 ARG A 1 1.502 4.572 -5.149 1.00 0.00 H new ATOM 0 HD2 ARG A 1 1.814 4.072 -7.537 1.00 0.00 H new ATOM 0 HD3 ARG A 1 0.471 2.946 -7.536 1.00 0.00 H new ATOM 0 HE ARG A 1 -1.040 4.961 -6.923 1.00 0.00 H new ATOM 0 HH11 ARG A 1 0.030 5.017 -9.762 1.00 0.00 H new ATOM 0 HH12 ARG A 1 0.563 6.696 -9.903 1.00 0.00 H new ATOM 0 HH21 ARG A 1 0.527 7.159 -6.400 1.00 0.00 H new ATOM 0 HH22 ARG A 1 0.852 7.939 -7.951 1.00 0.00 H new ATOM 27 N SER A 2 3.479 0.696 -2.963 1.00 0.00 N ATOM 28 CA SER A 2 4.004 -0.649 -2.607 1.00 0.00 C ATOM 29 C SER A 2 5.076 -0.472 -1.534 1.00 0.00 C ATOM 30 O SER A 2 5.660 0.592 -1.409 1.00 0.00 O ATOM 31 CB SER A 2 4.589 -1.314 -3.879 1.00 0.00 C ATOM 32 OG SER A 2 5.562 -0.399 -4.379 1.00 0.00 O ATOM 0 H SER A 2 4.154 1.456 -2.884 1.00 0.00 H new ATOM 0 HA SER A 2 3.214 -1.292 -2.218 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.041 -2.278 -3.644 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.809 -1.499 -4.618 1.00 0.00 H new ATOM 0 HG SER A 2 5.972 -0.768 -5.189 1.00 0.00 H new ATOM 38 N CYS A 3 5.292 -1.531 -0.802 1.00 0.00 N ATOM 39 CA CYS A 3 6.299 -1.545 0.292 1.00 0.00 C ATOM 40 C CYS A 3 7.318 -2.628 -0.114 1.00 0.00 C ATOM 41 O CYS A 3 6.960 -3.755 -0.400 1.00 0.00 O ATOM 42 CB CYS A 3 5.474 -1.822 1.587 1.00 0.00 C ATOM 43 SG CYS A 3 4.094 -0.681 1.885 1.00 0.00 S ATOM 0 H CYS A 3 4.795 -2.413 -0.923 1.00 0.00 H new ATOM 0 HA CYS A 3 6.870 -0.633 0.469 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.080 -2.837 1.537 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.148 -1.783 2.443 1.00 0.00 H new ATOM 48 N ILE A 4 8.572 -2.243 -0.134 1.00 0.00 N ATOM 49 CA ILE A 4 9.674 -3.167 -0.517 1.00 0.00 C ATOM 50 C ILE A 4 10.855 -3.134 0.459 1.00 0.00 C ATOM 51 O ILE A 4 10.814 -2.575 1.536 1.00 0.00 O ATOM 52 CB ILE A 4 10.137 -2.782 -1.984 1.00 0.00 C ATOM 53 CG1 ILE A 4 10.767 -1.344 -1.979 1.00 0.00 C ATOM 54 CG2 ILE A 4 8.904 -2.807 -2.946 1.00 0.00 C ATOM 55 CD1 ILE A 4 11.310 -0.972 -3.384 1.00 0.00 C ATOM 0 H ILE A 4 8.880 -1.301 0.106 1.00 0.00 H new ATOM 0 HA ILE A 4 9.301 -4.191 -0.481 1.00 0.00 H new ATOM 0 HB ILE A 4 10.880 -3.502 -2.327 1.00 0.00 H new ATOM 0 HG12 ILE A 4 10.018 -0.615 -1.670 1.00 0.00 H new ATOM 0 HG13 ILE A 4 11.575 -1.299 -1.249 1.00 0.00 H new ATOM 0 HG21 ILE A 4 9.223 -2.542 -3.954 1.00 0.00 H new ATOM 0 HG22 ILE A 4 8.469 -3.806 -2.954 1.00 0.00 H new ATOM 0 HG23 ILE A 4 8.159 -2.090 -2.601 1.00 0.00 H new ATOM 0 HD11 ILE A 4 11.741 0.029 -3.354 1.00 0.00 H new ATOM 0 HD12 ILE A 4 12.076 -1.689 -3.679 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.494 -0.994 -4.107 1.00 0.00 H new ATOM 67 N ASP A 5 11.881 -3.772 -0.011 1.00 0.00 N ATOM 68 CA ASP A 5 13.162 -3.922 0.713 1.00 0.00 C ATOM 69 C ASP A 5 14.380 -3.127 0.226 1.00 0.00 C ATOM 70 O ASP A 5 14.631 -3.042 -0.961 1.00 0.00 O ATOM 71 CB ASP A 5 13.573 -5.329 0.631 1.00 0.00 C ATOM 72 CG ASP A 5 14.471 -5.684 1.783 1.00 0.00 C ATOM 73 OD1 ASP A 5 13.947 -5.529 2.872 1.00 0.00 O ATOM 74 OD2 ASP A 5 15.589 -6.077 1.498 1.00 0.00 O ATOM 0 H ASP A 5 11.879 -4.223 -0.926 1.00 0.00 H new ATOM 0 HA ASP A 5 12.923 -3.533 1.703 1.00 0.00 H new ATOM 0 HB2 ASP A 5 12.693 -5.972 0.637 1.00 0.00 H new ATOM 0 HB3 ASP A 5 14.092 -5.508 -0.311 1.00 0.00 H new ATOM 79 N THR A 6 15.101 -2.585 1.152 1.00 0.00 N ATOM 80 CA THR A 6 16.333 -1.814 0.789 1.00 0.00 C ATOM 81 C THR A 6 17.393 -2.886 1.141 1.00 0.00 C ATOM 82 O THR A 6 18.315 -3.192 0.411 1.00 0.00 O ATOM 83 CB THR A 6 16.416 -0.564 1.679 1.00 0.00 C ATOM 84 OG1 THR A 6 16.344 -1.051 3.015 1.00 0.00 O ATOM 85 CG2 THR A 6 15.147 0.288 1.492 1.00 0.00 C ATOM 0 H THR A 6 14.900 -2.636 2.151 1.00 0.00 H new ATOM 0 HA THR A 6 16.414 -1.432 -0.229 1.00 0.00 H new ATOM 0 HB THR A 6 17.310 0.016 1.450 1.00 0.00 H new ATOM 0 HG1 THR A 6 16.969 -0.551 3.580 1.00 0.00 H new ATOM 0 HG21 THR A 6 15.207 1.174 2.124 1.00 0.00 H new ATOM 0 HG22 THR A 6 15.063 0.591 0.448 1.00 0.00 H new ATOM 0 HG23 THR A 6 14.271 -0.298 1.771 1.00 0.00 H new ATOM 93 N ILE A 7 17.142 -3.393 2.317 1.00 0.00 N ATOM 94 CA ILE A 7 17.879 -4.455 3.054 1.00 0.00 C ATOM 95 C ILE A 7 16.692 -5.024 3.854 1.00 0.00 C ATOM 96 O ILE A 7 15.852 -4.223 4.225 1.00 0.00 O ATOM 97 CB ILE A 7 18.972 -3.840 3.964 1.00 0.00 C ATOM 98 CG1 ILE A 7 18.424 -2.852 4.979 1.00 0.00 C ATOM 99 CG2 ILE A 7 19.987 -3.089 3.076 1.00 0.00 C ATOM 100 CD1 ILE A 7 17.798 -3.520 6.231 1.00 0.00 C ATOM 0 H ILE A 7 16.345 -3.060 2.859 1.00 0.00 H new ATOM 0 HA ILE A 7 18.428 -5.181 2.455 1.00 0.00 H new ATOM 0 HB ILE A 7 19.427 -4.664 4.514 1.00 0.00 H new ATOM 0 HG12 ILE A 7 19.228 -2.189 5.297 1.00 0.00 H new ATOM 0 HG13 ILE A 7 17.670 -2.230 4.496 1.00 0.00 H new ATOM 0 HG21 ILE A 7 20.764 -2.650 3.702 1.00 0.00 H new ATOM 0 HG22 ILE A 7 20.440 -3.787 2.372 1.00 0.00 H new ATOM 0 HG23 ILE A 7 19.475 -2.299 2.526 1.00 0.00 H new ATOM 0 HD11 ILE A 7 17.429 -2.750 6.908 1.00 0.00 H new ATOM 0 HD12 ILE A 7 16.971 -4.161 5.926 1.00 0.00 H new ATOM 0 HD13 ILE A 7 18.553 -4.119 6.740 1.00 0.00 H new ATOM 112 N PRO A 8 16.567 -6.307 4.111 1.00 0.00 N ATOM 113 CA PRO A 8 15.444 -6.844 4.897 1.00 0.00 C ATOM 114 C PRO A 8 16.113 -7.127 6.212 1.00 0.00 C ATOM 115 O PRO A 8 16.922 -6.398 6.743 1.00 0.00 O ATOM 116 CB PRO A 8 15.056 -8.064 4.069 1.00 0.00 C ATOM 117 CG PRO A 8 16.448 -8.683 3.736 1.00 0.00 C ATOM 118 CD PRO A 8 17.428 -7.458 3.710 1.00 0.00 C ATOM 0 HA PRO A 8 14.546 -6.256 5.087 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.426 -8.754 4.630 1.00 0.00 H new ATOM 0 HB3 PRO A 8 14.506 -7.789 3.169 1.00 0.00 H new ATOM 0 HG2 PRO A 8 16.747 -9.414 4.487 1.00 0.00 H new ATOM 0 HG3 PRO A 8 16.433 -9.200 2.776 1.00 0.00 H new ATOM 0 HD2 PRO A 8 18.260 -7.596 4.401 1.00 0.00 H new ATOM 0 HD3 PRO A 8 17.858 -7.310 2.719 1.00 0.00 H new ATOM 126 N LYS A 9 15.707 -8.261 6.648 1.00 0.00 N ATOM 127 CA LYS A 9 16.138 -8.908 7.889 1.00 0.00 C ATOM 128 C LYS A 9 17.648 -8.653 8.085 1.00 0.00 C ATOM 129 O LYS A 9 18.136 -8.431 9.169 1.00 0.00 O ATOM 130 CB LYS A 9 15.868 -10.354 7.662 1.00 0.00 C ATOM 131 CG LYS A 9 16.125 -11.236 8.915 1.00 0.00 C ATOM 132 CD LYS A 9 14.820 -11.881 9.426 1.00 0.00 C ATOM 133 CE LYS A 9 14.257 -12.866 8.380 1.00 0.00 C ATOM 134 NZ LYS A 9 12.988 -13.453 8.898 1.00 0.00 N ATOM 0 H LYS A 9 15.023 -8.819 6.137 1.00 0.00 H new ATOM 0 HA LYS A 9 15.627 -8.537 8.777 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.832 -10.477 7.347 1.00 0.00 H new ATOM 0 HB3 LYS A 9 16.494 -10.708 6.843 1.00 0.00 H new ATOM 0 HG2 LYS A 9 16.847 -12.015 8.671 1.00 0.00 H new ATOM 0 HG3 LYS A 9 16.566 -10.629 9.705 1.00 0.00 H new ATOM 0 HD2 LYS A 9 15.009 -12.405 10.363 1.00 0.00 H new ATOM 0 HD3 LYS A 9 14.083 -11.106 9.638 1.00 0.00 H new ATOM 0 HE2 LYS A 9 14.076 -12.350 7.437 1.00 0.00 H new ATOM 0 HE3 LYS A 9 14.981 -13.655 8.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 12.602 -14.118 8.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 13.177 -13.957 9.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 12.299 -12.693 9.070 1.00 0.00 H new ATOM 148 N SER A 10 18.324 -8.693 6.967 1.00 0.00 N ATOM 149 CA SER A 10 19.808 -8.497 6.965 1.00 0.00 C ATOM 150 C SER A 10 20.325 -7.314 7.741 1.00 0.00 C ATOM 151 O SER A 10 21.332 -7.432 8.415 1.00 0.00 O ATOM 152 CB SER A 10 20.299 -8.404 5.493 1.00 0.00 C ATOM 153 OG SER A 10 21.695 -8.654 5.549 1.00 0.00 O ATOM 0 H SER A 10 17.911 -8.854 6.048 1.00 0.00 H new ATOM 0 HA SER A 10 20.212 -9.364 7.488 1.00 0.00 H new ATOM 0 HB2 SER A 10 19.793 -9.135 4.862 1.00 0.00 H new ATOM 0 HB3 SER A 10 20.092 -7.421 5.070 1.00 0.00 H new ATOM 0 HG SER A 10 22.071 -8.612 4.645 1.00 0.00 H new ATOM 159 N ARG A 11 19.659 -6.206 7.636 1.00 0.00 N ATOM 160 CA ARG A 11 20.147 -5.030 8.401 1.00 0.00 C ATOM 161 C ARG A 11 18.929 -4.414 9.079 1.00 0.00 C ATOM 162 O ARG A 11 18.856 -3.231 9.351 1.00 0.00 O ATOM 163 CB ARG A 11 20.865 -4.058 7.412 1.00 0.00 C ATOM 164 CG ARG A 11 22.111 -4.765 6.831 1.00 0.00 C ATOM 165 CD ARG A 11 22.850 -3.824 5.857 1.00 0.00 C ATOM 166 NE ARG A 11 23.524 -2.736 6.638 1.00 0.00 N ATOM 167 CZ ARG A 11 24.708 -2.320 6.285 1.00 0.00 C ATOM 168 NH1 ARG A 11 24.802 -1.518 5.271 1.00 0.00 N ATOM 169 NH2 ARG A 11 25.739 -2.723 6.960 1.00 0.00 N ATOM 0 H ARG A 11 18.822 -6.062 7.072 1.00 0.00 H new ATOM 0 HA ARG A 11 20.876 -5.287 9.169 1.00 0.00 H new ATOM 0 HB2 ARG A 11 20.187 -3.769 6.609 1.00 0.00 H new ATOM 0 HB3 ARG A 11 21.157 -3.143 7.928 1.00 0.00 H new ATOM 0 HG2 ARG A 11 22.780 -5.062 7.639 1.00 0.00 H new ATOM 0 HG3 ARG A 11 21.813 -5.676 6.312 1.00 0.00 H new ATOM 0 HD2 ARG A 11 23.586 -4.384 5.280 1.00 0.00 H new ATOM 0 HD3 ARG A 11 22.147 -3.394 5.144 1.00 0.00 H new ATOM 0 HE ARG A 11 23.057 -2.322 7.445 1.00 0.00 H new ATOM 0 HH11 ARG A 11 23.962 -1.228 4.771 1.00 0.00 H new ATOM 0 HH12 ARG A 11 25.716 -1.177 4.973 1.00 0.00 H new ATOM 0 HH21 ARG A 11 25.615 -3.354 7.752 1.00 0.00 H new ATOM 0 HH22 ARG A 11 26.674 -2.409 6.699 1.00 0.00 H new ATOM 183 N CYS A 12 17.983 -5.284 9.328 1.00 0.00 N ATOM 184 CA CYS A 12 16.710 -4.960 9.985 1.00 0.00 C ATOM 185 C CYS A 12 16.723 -6.017 11.090 1.00 0.00 C ATOM 186 O CYS A 12 17.634 -6.814 11.170 1.00 0.00 O ATOM 187 CB CYS A 12 15.529 -5.245 9.110 1.00 0.00 C ATOM 188 SG CYS A 12 15.037 -4.121 7.773 1.00 0.00 S ATOM 0 H CYS A 12 18.065 -6.270 9.078 1.00 0.00 H new ATOM 0 HA CYS A 12 16.628 -3.913 10.279 1.00 0.00 H new ATOM 0 HB2 CYS A 12 15.702 -6.220 8.655 1.00 0.00 H new ATOM 0 HB3 CYS A 12 14.666 -5.349 9.768 1.00 0.00 H new ATOM 193 N THR A 13 15.736 -6.041 11.923 1.00 0.00 N ATOM 194 CA THR A 13 15.717 -7.068 13.014 1.00 0.00 C ATOM 195 C THR A 13 14.265 -7.141 13.450 1.00 0.00 C ATOM 196 O THR A 13 13.602 -6.125 13.395 1.00 0.00 O ATOM 197 CB THR A 13 16.635 -6.619 14.218 1.00 0.00 C ATOM 198 OG1 THR A 13 15.907 -5.762 15.086 1.00 0.00 O ATOM 199 CG2 THR A 13 17.757 -5.683 13.769 1.00 0.00 C ATOM 0 H THR A 13 14.940 -5.404 11.907 1.00 0.00 H new ATOM 0 HA THR A 13 16.097 -8.033 12.677 1.00 0.00 H new ATOM 0 HB THR A 13 16.994 -7.548 14.662 1.00 0.00 H new ATOM 0 HG1 THR A 13 16.528 -5.301 15.687 1.00 0.00 H new ATOM 0 HG21 THR A 13 18.362 -5.401 14.631 1.00 0.00 H new ATOM 0 HG22 THR A 13 18.384 -6.192 13.036 1.00 0.00 H new ATOM 0 HG23 THR A 13 17.326 -4.788 13.319 1.00 0.00 H new ATOM 207 N ALA A 14 13.789 -8.288 13.871 1.00 0.00 N ATOM 208 CA ALA A 14 12.354 -8.391 14.312 1.00 0.00 C ATOM 209 C ALA A 14 12.008 -7.279 15.317 1.00 0.00 C ATOM 210 O ALA A 14 10.871 -6.872 15.464 1.00 0.00 O ATOM 211 CB ALA A 14 12.130 -9.775 14.955 1.00 0.00 C ATOM 0 H ALA A 14 14.325 -9.154 13.930 1.00 0.00 H new ATOM 0 HA ALA A 14 11.703 -8.273 13.445 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.093 -9.862 15.279 1.00 0.00 H new ATOM 0 HB2 ALA A 14 12.349 -10.555 14.226 1.00 0.00 H new ATOM 0 HB3 ALA A 14 12.790 -9.887 15.815 1.00 0.00 H new ATOM 217 N PHE A 15 13.030 -6.815 15.982 1.00 0.00 N ATOM 218 CA PHE A 15 12.834 -5.733 16.978 1.00 0.00 C ATOM 219 C PHE A 15 12.576 -4.497 16.122 1.00 0.00 C ATOM 220 O PHE A 15 11.509 -3.921 16.193 1.00 0.00 O ATOM 221 CB PHE A 15 14.124 -5.610 17.820 1.00 0.00 C ATOM 222 CG PHE A 15 14.050 -4.477 18.856 1.00 0.00 C ATOM 223 CD1 PHE A 15 14.393 -3.180 18.514 1.00 0.00 C ATOM 224 CD2 PHE A 15 13.653 -4.746 20.152 1.00 0.00 C ATOM 225 CE1 PHE A 15 14.342 -2.171 19.457 1.00 0.00 C ATOM 226 CE2 PHE A 15 13.603 -3.740 21.093 1.00 0.00 C ATOM 227 CZ PHE A 15 13.947 -2.452 20.747 1.00 0.00 C ATOM 0 H PHE A 15 13.991 -7.140 15.876 1.00 0.00 H new ATOM 0 HA PHE A 15 12.018 -5.897 17.682 1.00 0.00 H new ATOM 0 HB2 PHE A 15 14.310 -6.554 18.332 1.00 0.00 H new ATOM 0 HB3 PHE A 15 14.971 -5.435 17.156 1.00 0.00 H new ATOM 0 HD1 PHE A 15 14.702 -2.955 17.504 1.00 0.00 H new ATOM 0 HD2 PHE A 15 13.380 -5.753 20.430 1.00 0.00 H new ATOM 0 HE1 PHE A 15 14.612 -1.162 19.183 1.00 0.00 H new ATOM 0 HE2 PHE A 15 13.293 -3.962 22.104 1.00 0.00 H new ATOM 0 HZ PHE A 15 13.907 -1.664 21.485 1.00 0.00 H new ATOM 237 N GLN A 16 13.548 -4.144 15.317 1.00 0.00 N ATOM 238 CA GLN A 16 13.414 -2.943 14.434 1.00 0.00 C ATOM 239 C GLN A 16 12.102 -2.955 13.646 1.00 0.00 C ATOM 240 O GLN A 16 11.457 -1.932 13.518 1.00 0.00 O ATOM 241 CB GLN A 16 14.583 -2.901 13.433 1.00 0.00 C ATOM 242 CG GLN A 16 15.966 -2.689 14.109 1.00 0.00 C ATOM 243 CD GLN A 16 16.151 -1.240 14.553 1.00 0.00 C ATOM 244 OE1 GLN A 16 15.223 -0.572 14.959 1.00 0.00 O ATOM 245 NE2 GLN A 16 17.330 -0.692 14.497 1.00 0.00 N ATOM 0 H GLN A 16 14.435 -4.640 15.233 1.00 0.00 H new ATOM 0 HA GLN A 16 13.423 -2.065 15.079 1.00 0.00 H new ATOM 0 HB2 GLN A 16 14.602 -3.833 12.868 1.00 0.00 H new ATOM 0 HB3 GLN A 16 14.410 -2.098 12.717 1.00 0.00 H new ATOM 0 HG2 GLN A 16 16.057 -3.350 14.971 1.00 0.00 H new ATOM 0 HG3 GLN A 16 16.759 -2.962 13.413 1.00 0.00 H new ATOM 0 HE21 GLN A 16 18.127 -1.231 14.160 1.00 0.00 H new ATOM 0 HE22 GLN A 16 17.457 0.277 14.791 1.00 0.00 H new ATOM 254 N CYS A 17 11.773 -4.124 13.161 1.00 0.00 N ATOM 255 CA CYS A 17 10.537 -4.340 12.359 1.00 0.00 C ATOM 256 C CYS A 17 9.309 -3.762 13.069 1.00 0.00 C ATOM 257 O CYS A 17 8.429 -3.251 12.408 1.00 0.00 O ATOM 258 CB CYS A 17 10.443 -5.875 12.115 1.00 0.00 C ATOM 259 SG CYS A 17 11.902 -6.572 11.293 1.00 0.00 S ATOM 0 H CYS A 17 12.333 -4.966 13.295 1.00 0.00 H new ATOM 0 HA CYS A 17 10.573 -3.816 11.404 1.00 0.00 H new ATOM 0 HB2 CYS A 17 10.300 -6.378 13.071 1.00 0.00 H new ATOM 0 HB3 CYS A 17 9.561 -6.085 11.510 1.00 0.00 H new ATOM 264 N LYS A 18 9.261 -3.843 14.373 1.00 0.00 N ATOM 265 CA LYS A 18 8.087 -3.284 15.105 1.00 0.00 C ATOM 266 C LYS A 18 8.458 -2.133 16.048 1.00 0.00 C ATOM 267 O LYS A 18 7.595 -1.407 16.504 1.00 0.00 O ATOM 268 CB LYS A 18 7.444 -4.421 15.893 1.00 0.00 C ATOM 269 CG LYS A 18 6.381 -5.129 15.023 1.00 0.00 C ATOM 270 CD LYS A 18 5.640 -6.141 15.911 1.00 0.00 C ATOM 271 CE LYS A 18 4.466 -6.758 15.142 1.00 0.00 C ATOM 272 NZ LYS A 18 3.681 -7.639 16.057 1.00 0.00 N ATOM 0 H LYS A 18 9.979 -4.269 14.959 1.00 0.00 H new ATOM 0 HA LYS A 18 7.395 -2.863 14.375 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.206 -5.135 16.205 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.983 -4.031 16.800 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.682 -4.402 14.608 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.853 -5.635 14.181 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.326 -6.925 16.233 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.275 -5.647 16.812 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.827 -5.972 14.740 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.835 -7.334 14.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.884 -8.058 15.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.294 -8.396 16.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.317 -7.077 16.853 1.00 0.00 H new ATOM 286 N HIS A 19 9.726 -1.989 16.317 1.00 0.00 N ATOM 287 CA HIS A 19 10.192 -0.919 17.217 1.00 0.00 C ATOM 288 C HIS A 19 10.508 0.378 16.501 1.00 0.00 C ATOM 289 O HIS A 19 10.045 1.419 16.926 1.00 0.00 O ATOM 290 CB HIS A 19 11.415 -1.448 17.939 1.00 0.00 C ATOM 291 CG HIS A 19 10.896 -2.445 18.892 1.00 0.00 C ATOM 292 ND1 HIS A 19 10.363 -3.513 18.482 1.00 0.00 N ATOM 293 CD2 HIS A 19 10.821 -2.486 20.271 1.00 0.00 C ATOM 294 CE1 HIS A 19 9.977 -4.177 19.492 1.00 0.00 C ATOM 295 NE2 HIS A 19 10.230 -3.602 20.639 1.00 0.00 N ATOM 0 H HIS A 19 10.465 -2.582 15.940 1.00 0.00 H new ATOM 0 HA HIS A 19 9.391 -0.668 17.912 1.00 0.00 H new ATOM 0 HB2 HIS A 19 12.120 -1.899 17.241 1.00 0.00 H new ATOM 0 HB3 HIS A 19 11.945 -0.648 18.455 1.00 0.00 H new ATOM 0 HD1 HIS A 19 10.260 -3.794 17.507 1.00 0.00 H new ATOM 0 HD2 HIS A 19 11.189 -1.723 20.941 1.00 0.00 H new ATOM 0 HE1 HIS A 19 9.483 -5.134 19.411 1.00 0.00 H new ATOM 303 N SER A 20 11.268 0.313 15.438 1.00 0.00 N ATOM 304 CA SER A 20 11.605 1.557 14.718 1.00 0.00 C ATOM 305 C SER A 20 10.768 1.662 13.457 1.00 0.00 C ATOM 306 O SER A 20 11.018 0.973 12.489 1.00 0.00 O ATOM 307 CB SER A 20 13.074 1.487 14.413 1.00 0.00 C ATOM 308 OG SER A 20 13.674 1.459 15.700 1.00 0.00 O ATOM 0 H SER A 20 11.662 -0.543 15.048 1.00 0.00 H new ATOM 0 HA SER A 20 11.390 2.446 15.311 1.00 0.00 H new ATOM 0 HB2 SER A 20 13.323 0.598 13.834 1.00 0.00 H new ATOM 0 HB3 SER A 20 13.406 2.348 13.833 1.00 0.00 H new ATOM 0 HG SER A 20 14.450 0.860 15.686 1.00 0.00 H new ATOM 314 N MET A 21 9.783 2.517 13.470 1.00 0.00 N ATOM 315 CA MET A 21 8.915 2.678 12.268 1.00 0.00 C ATOM 316 C MET A 21 9.753 2.864 11.024 1.00 0.00 C ATOM 317 O MET A 21 9.529 2.170 10.066 1.00 0.00 O ATOM 318 CB MET A 21 7.999 3.904 12.467 1.00 0.00 C ATOM 319 CG MET A 21 7.009 3.650 13.609 1.00 0.00 C ATOM 320 SD MET A 21 7.701 3.263 15.236 1.00 0.00 S ATOM 321 CE MET A 21 8.349 4.907 15.625 1.00 0.00 C ATOM 0 H MET A 21 9.541 3.112 14.262 1.00 0.00 H new ATOM 0 HA MET A 21 8.312 1.779 12.144 1.00 0.00 H new ATOM 0 HB2 MET A 21 8.602 4.785 12.689 1.00 0.00 H new ATOM 0 HB3 MET A 21 7.456 4.114 11.546 1.00 0.00 H new ATOM 0 HG2 MET A 21 6.379 4.533 13.712 1.00 0.00 H new ATOM 0 HG3 MET A 21 6.358 2.827 13.315 1.00 0.00 H new ATOM 0 HE1 MET A 21 9.434 4.857 15.721 1.00 0.00 H new ATOM 0 HE2 MET A 21 8.087 5.600 14.826 1.00 0.00 H new ATOM 0 HE3 MET A 21 7.917 5.256 16.563 1.00 0.00 H new ATOM 331 N LYS A 22 10.700 3.760 11.043 1.00 0.00 N ATOM 332 CA LYS A 22 11.532 3.956 9.815 1.00 0.00 C ATOM 333 C LYS A 22 12.207 2.676 9.333 1.00 0.00 C ATOM 334 O LYS A 22 12.679 2.642 8.214 1.00 0.00 O ATOM 335 CB LYS A 22 12.623 5.015 10.084 1.00 0.00 C ATOM 336 CG LYS A 22 11.965 6.353 10.456 1.00 0.00 C ATOM 337 CD LYS A 22 13.073 7.396 10.724 1.00 0.00 C ATOM 338 CE LYS A 22 12.424 8.703 11.193 1.00 0.00 C ATOM 339 NZ LYS A 22 11.686 8.461 12.468 1.00 0.00 N ATOM 0 H LYS A 22 10.934 4.356 11.837 1.00 0.00 H new ATOM 0 HA LYS A 22 10.848 4.284 9.032 1.00 0.00 H new ATOM 0 HB2 LYS A 22 13.275 4.682 10.892 1.00 0.00 H new ATOM 0 HB3 LYS A 22 13.248 5.140 9.200 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.316 6.691 9.649 1.00 0.00 H new ATOM 0 HG3 LYS A 22 11.338 6.233 11.340 1.00 0.00 H new ATOM 0 HD2 LYS A 22 13.764 7.026 11.481 1.00 0.00 H new ATOM 0 HD3 LYS A 22 13.655 7.568 9.819 1.00 0.00 H new ATOM 0 HE2 LYS A 22 13.186 9.468 11.341 1.00 0.00 H new ATOM 0 HE3 LYS A 22 11.741 9.077 10.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.553 9.363 12.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.758 8.041 12.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 12.233 7.810 13.067 1.00 0.00 H new ATOM 353 N TYR A 23 12.257 1.665 10.145 1.00 0.00 N ATOM 354 CA TYR A 23 12.902 0.416 9.688 1.00 0.00 C ATOM 355 C TYR A 23 11.841 -0.339 8.897 1.00 0.00 C ATOM 356 O TYR A 23 12.050 -0.702 7.752 1.00 0.00 O ATOM 357 CB TYR A 23 13.363 -0.374 10.924 1.00 0.00 C ATOM 358 CG TYR A 23 14.798 0.038 11.288 1.00 0.00 C ATOM 359 CD1 TYR A 23 15.070 1.252 11.887 1.00 0.00 C ATOM 360 CD2 TYR A 23 15.844 -0.823 11.024 1.00 0.00 C ATOM 361 CE1 TYR A 23 16.362 1.598 12.220 1.00 0.00 C ATOM 362 CE2 TYR A 23 17.135 -0.477 11.354 1.00 0.00 C ATOM 363 CZ TYR A 23 17.397 0.733 11.954 1.00 0.00 C ATOM 364 OH TYR A 23 18.686 1.076 12.291 1.00 0.00 O ATOM 0 H TYR A 23 11.884 1.650 11.094 1.00 0.00 H new ATOM 0 HA TYR A 23 13.778 0.589 9.063 1.00 0.00 H new ATOM 0 HB2 TYR A 23 12.694 -0.181 11.763 1.00 0.00 H new ATOM 0 HB3 TYR A 23 13.321 -1.444 10.722 1.00 0.00 H new ATOM 0 HD1 TYR A 23 14.262 1.937 12.097 1.00 0.00 H new ATOM 0 HD2 TYR A 23 15.648 -1.776 10.555 1.00 0.00 H new ATOM 0 HE1 TYR A 23 16.561 2.550 12.690 1.00 0.00 H new ATOM 0 HE2 TYR A 23 17.945 -1.158 11.141 1.00 0.00 H new ATOM 0 HH TYR A 23 19.295 0.352 12.035 1.00 0.00 H new ATOM 374 N ARG A 24 10.716 -0.518 9.539 1.00 0.00 N ATOM 375 CA ARG A 24 9.578 -1.250 8.914 1.00 0.00 C ATOM 376 C ARG A 24 9.037 -0.454 7.702 1.00 0.00 C ATOM 377 O ARG A 24 8.700 -0.995 6.667 1.00 0.00 O ATOM 378 CB ARG A 24 8.498 -1.451 10.076 1.00 0.00 C ATOM 379 CG ARG A 24 7.299 -0.429 10.125 1.00 0.00 C ATOM 380 CD ARG A 24 6.008 -1.002 9.452 1.00 0.00 C ATOM 381 NE ARG A 24 4.910 -0.936 10.464 1.00 0.00 N ATOM 382 CZ ARG A 24 3.896 -0.131 10.314 1.00 0.00 C ATOM 383 NH1 ARG A 24 3.080 -0.357 9.330 1.00 0.00 N ATOM 384 NH2 ARG A 24 3.756 0.849 11.157 1.00 0.00 N ATOM 0 H ARG A 24 10.537 -0.182 10.485 1.00 0.00 H new ATOM 0 HA ARG A 24 9.867 -2.222 8.513 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.084 -2.455 9.983 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.018 -1.408 11.033 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.083 -0.174 11.162 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.589 0.494 9.623 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.748 -0.424 8.565 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.169 -2.030 9.126 1.00 0.00 H new ATOM 0 HE ARG A 24 4.955 -1.534 11.289 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.243 -1.145 8.703 1.00 0.00 H new ATOM 0 HH12 ARG A 24 2.276 0.253 9.184 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.431 0.973 11.912 1.00 0.00 H new ATOM 0 HH22 ARG A 24 2.972 1.494 11.063 1.00 0.00 H new ATOM 398 N LEU A 25 8.973 0.836 7.837 1.00 0.00 N ATOM 399 CA LEU A 25 8.470 1.734 6.777 1.00 0.00 C ATOM 400 C LEU A 25 9.494 2.203 5.748 1.00 0.00 C ATOM 401 O LEU A 25 9.115 2.882 4.816 1.00 0.00 O ATOM 402 CB LEU A 25 7.838 2.896 7.529 1.00 0.00 C ATOM 403 CG LEU A 25 6.406 2.510 8.013 1.00 0.00 C ATOM 404 CD1 LEU A 25 6.018 3.362 9.231 1.00 0.00 C ATOM 405 CD2 LEU A 25 5.389 2.779 6.887 1.00 0.00 C ATOM 0 H LEU A 25 9.265 1.324 8.684 1.00 0.00 H new ATOM 0 HA LEU A 25 7.769 1.189 6.145 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.458 3.166 8.384 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.787 3.772 6.883 1.00 0.00 H new ATOM 0 HG LEU A 25 6.400 1.454 8.281 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.017 3.087 9.563 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.729 3.188 10.038 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.032 4.417 8.957 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.389 2.509 7.227 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.409 3.837 6.624 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.648 2.182 6.012 1.00 0.00 H new ATOM 417 N SER A 26 10.743 1.852 5.915 1.00 0.00 N ATOM 418 CA SER A 26 11.744 2.314 4.895 1.00 0.00 C ATOM 419 C SER A 26 12.575 1.164 4.361 1.00 0.00 C ATOM 420 O SER A 26 12.595 0.915 3.172 1.00 0.00 O ATOM 421 CB SER A 26 12.734 3.330 5.480 1.00 0.00 C ATOM 422 OG SER A 26 11.931 4.224 6.234 1.00 0.00 O ATOM 0 H SER A 26 11.108 1.287 6.682 1.00 0.00 H new ATOM 0 HA SER A 26 11.152 2.768 4.100 1.00 0.00 H new ATOM 0 HB2 SER A 26 13.478 2.841 6.108 1.00 0.00 H new ATOM 0 HB3 SER A 26 13.276 3.853 4.692 1.00 0.00 H new ATOM 0 HG SER A 26 11.935 3.953 7.176 1.00 0.00 H new ATOM 428 N PHE A 27 13.239 0.481 5.256 1.00 0.00 N ATOM 429 CA PHE A 27 14.090 -0.654 4.804 1.00 0.00 C ATOM 430 C PHE A 27 13.409 -1.976 4.565 1.00 0.00 C ATOM 431 O PHE A 27 13.526 -2.569 3.511 1.00 0.00 O ATOM 432 CB PHE A 27 15.202 -0.962 5.815 1.00 0.00 C ATOM 433 CG PHE A 27 16.012 0.281 6.206 1.00 0.00 C ATOM 434 CD1 PHE A 27 16.413 1.206 5.263 1.00 0.00 C ATOM 435 CD2 PHE A 27 16.349 0.485 7.529 1.00 0.00 C ATOM 436 CE1 PHE A 27 17.139 2.314 5.643 1.00 0.00 C ATOM 437 CE2 PHE A 27 17.073 1.591 7.910 1.00 0.00 C ATOM 438 CZ PHE A 27 17.470 2.509 6.967 1.00 0.00 C ATOM 0 H PHE A 27 13.229 0.656 6.261 1.00 0.00 H new ATOM 0 HA PHE A 27 14.446 -0.277 3.845 1.00 0.00 H new ATOM 0 HB2 PHE A 27 14.761 -1.399 6.711 1.00 0.00 H new ATOM 0 HB3 PHE A 27 15.874 -1.710 5.393 1.00 0.00 H new ATOM 0 HD1 PHE A 27 16.157 1.061 4.224 1.00 0.00 H new ATOM 0 HD2 PHE A 27 16.040 -0.233 8.275 1.00 0.00 H new ATOM 0 HE1 PHE A 27 17.450 3.033 4.900 1.00 0.00 H new ATOM 0 HE2 PHE A 27 17.329 1.738 8.949 1.00 0.00 H new ATOM 0 HZ PHE A 27 18.038 3.379 7.262 1.00 0.00 H new ATOM 448 N CYS A 28 12.714 -2.370 5.589 1.00 0.00 N ATOM 449 CA CYS A 28 11.972 -3.648 5.613 1.00 0.00 C ATOM 450 C CYS A 28 10.527 -3.585 5.105 1.00 0.00 C ATOM 451 O CYS A 28 9.757 -4.487 5.405 1.00 0.00 O ATOM 452 CB CYS A 28 11.991 -4.092 7.075 1.00 0.00 C ATOM 453 SG CYS A 28 13.212 -3.383 8.225 1.00 0.00 S ATOM 0 H CYS A 28 12.629 -1.829 6.449 1.00 0.00 H new ATOM 0 HA CYS A 28 12.455 -4.342 4.926 1.00 0.00 H new ATOM 0 HB2 CYS A 28 11.002 -3.892 7.488 1.00 0.00 H new ATOM 0 HB3 CYS A 28 12.127 -5.173 7.084 1.00 0.00 H new ATOM 458 N ARG A 29 10.179 -2.575 4.358 1.00 0.00 N ATOM 459 CA ARG A 29 8.775 -2.449 3.834 1.00 0.00 C ATOM 460 C ARG A 29 8.358 -3.684 3.019 1.00 0.00 C ATOM 461 O ARG A 29 7.230 -3.792 2.602 1.00 0.00 O ATOM 462 CB ARG A 29 8.639 -1.189 2.912 1.00 0.00 C ATOM 463 CG ARG A 29 9.718 -0.104 3.070 1.00 0.00 C ATOM 464 CD ARG A 29 9.603 0.923 1.906 1.00 0.00 C ATOM 465 NE ARG A 29 8.267 1.599 1.942 1.00 0.00 N ATOM 466 CZ ARG A 29 7.460 1.607 0.917 1.00 0.00 C ATOM 467 NH1 ARG A 29 7.911 1.841 -0.280 1.00 0.00 N ATOM 468 NH2 ARG A 29 6.200 1.376 1.112 1.00 0.00 N ATOM 0 H ARG A 29 10.807 -1.821 4.081 1.00 0.00 H new ATOM 0 HA ARG A 29 8.125 -2.355 4.704 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.641 -1.523 1.875 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.667 -0.733 3.098 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.601 0.403 4.028 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.708 -0.559 3.070 1.00 0.00 H new ATOM 0 HD2 ARG A 29 10.397 1.666 1.987 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.737 0.417 0.950 1.00 0.00 H new ATOM 0 HE ARG A 29 7.978 2.070 2.799 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.905 2.021 -0.425 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.271 1.845 -1.074 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.855 1.192 2.054 1.00 0.00 H new ATOM 0 HH22 ARG A 29 5.553 1.378 0.323 1.00 0.00 H new ATOM 482 N LYS A 30 9.233 -4.606 2.781 1.00 0.00 N ATOM 483 CA LYS A 30 8.832 -5.807 1.994 1.00 0.00 C ATOM 484 C LYS A 30 8.026 -6.796 2.847 1.00 0.00 C ATOM 485 O LYS A 30 7.197 -7.522 2.331 1.00 0.00 O ATOM 486 CB LYS A 30 10.130 -6.460 1.433 1.00 0.00 C ATOM 487 CG LYS A 30 11.188 -6.733 2.541 1.00 0.00 C ATOM 488 CD LYS A 30 10.902 -8.031 3.297 1.00 0.00 C ATOM 489 CE LYS A 30 11.351 -9.252 2.484 1.00 0.00 C ATOM 490 NZ LYS A 30 10.519 -10.433 2.870 1.00 0.00 N ATOM 0 H LYS A 30 10.204 -4.588 3.092 1.00 0.00 H new ATOM 0 HA LYS A 30 8.177 -5.514 1.173 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.876 -7.398 0.939 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.563 -5.807 0.675 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.179 -6.786 2.091 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.201 -5.899 3.243 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.419 -8.019 4.256 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.836 -8.104 3.511 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.247 -9.052 1.418 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.405 -9.459 2.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.555 -11.145 2.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.888 -10.845 3.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.534 -10.131 3.015 1.00 0.00 H new ATOM 504 N THR A 31 8.266 -6.809 4.138 1.00 0.00 N ATOM 505 CA THR A 31 7.499 -7.777 5.000 1.00 0.00 C ATOM 506 C THR A 31 7.603 -7.436 6.454 1.00 0.00 C ATOM 507 O THR A 31 6.608 -7.342 7.136 1.00 0.00 O ATOM 508 CB THR A 31 8.013 -9.231 4.874 1.00 0.00 C ATOM 509 OG1 THR A 31 7.835 -9.734 3.557 1.00 0.00 O ATOM 510 CG2 THR A 31 7.249 -10.241 5.740 1.00 0.00 C ATOM 0 H THR A 31 8.937 -6.213 4.624 1.00 0.00 H new ATOM 0 HA THR A 31 6.472 -7.699 4.642 1.00 0.00 H new ATOM 0 HB THR A 31 9.056 -9.152 5.181 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.251 -9.130 3.052 1.00 0.00 H new ATOM 0 HG21 THR A 31 7.670 -11.236 5.595 1.00 0.00 H new ATOM 0 HG22 THR A 31 7.336 -9.960 6.789 1.00 0.00 H new ATOM 0 HG23 THR A 31 6.198 -10.246 5.452 1.00 0.00 H new ATOM 518 N CYS A 32 8.822 -7.254 6.879 1.00 0.00 N ATOM 519 CA CYS A 32 9.031 -6.918 8.323 1.00 0.00 C ATOM 520 C CYS A 32 8.265 -5.679 8.648 1.00 0.00 C ATOM 521 O CYS A 32 7.765 -5.495 9.740 1.00 0.00 O ATOM 522 CB CYS A 32 10.482 -6.652 8.589 1.00 0.00 C ATOM 523 SG CYS A 32 11.278 -7.760 9.779 1.00 0.00 S ATOM 0 H CYS A 32 9.666 -7.320 6.310 1.00 0.00 H new ATOM 0 HA CYS A 32 8.694 -7.756 8.932 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.023 -6.714 7.645 1.00 0.00 H new ATOM 0 HB3 CYS A 32 10.585 -5.628 8.949 1.00 0.00 H new ATOM 528 N GLY A 33 8.220 -4.872 7.632 1.00 0.00 N ATOM 529 CA GLY A 33 7.516 -3.601 7.792 1.00 0.00 C ATOM 530 C GLY A 33 6.224 -3.522 7.027 1.00 0.00 C ATOM 531 O GLY A 33 5.165 -3.384 7.593 1.00 0.00 O ATOM 0 H GLY A 33 8.636 -5.042 6.716 1.00 0.00 H new ATOM 0 HA2 GLY A 33 7.311 -3.441 8.850 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.169 -2.791 7.468 1.00 0.00 H new ATOM 535 N THR A 34 6.386 -3.613 5.747 1.00 0.00 N ATOM 536 CA THR A 34 5.268 -3.579 4.749 1.00 0.00 C ATOM 537 C THR A 34 4.078 -2.650 4.977 1.00 0.00 C ATOM 538 O THR A 34 2.974 -2.916 4.526 1.00 0.00 O ATOM 539 CB THR A 34 4.903 -5.050 4.641 1.00 0.00 C ATOM 540 OG1 THR A 34 3.934 -5.234 3.620 1.00 0.00 O ATOM 541 CG2 THR A 34 4.263 -5.567 5.964 1.00 0.00 C ATOM 0 H THR A 34 7.305 -3.717 5.316 1.00 0.00 H new ATOM 0 HA THR A 34 5.607 -3.106 3.828 1.00 0.00 H new ATOM 0 HB THR A 34 5.822 -5.595 4.425 1.00 0.00 H new ATOM 0 HG1 THR A 34 3.194 -4.606 3.754 1.00 0.00 H new ATOM 0 HG21 THR A 34 4.012 -6.622 5.858 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.971 -5.443 6.783 1.00 0.00 H new ATOM 0 HG23 THR A 34 3.358 -4.998 6.177 1.00 0.00 H new ATOM 549 N CYS A 35 4.416 -1.599 5.660 1.00 0.00 N ATOM 550 CA CYS A 35 3.469 -0.525 6.023 1.00 0.00 C ATOM 551 C CYS A 35 2.185 -1.031 6.735 1.00 0.00 C ATOM 552 O CYS A 35 2.306 -2.093 7.323 1.00 0.00 O ATOM 553 CB CYS A 35 3.193 0.190 4.708 1.00 0.00 C ATOM 554 SG CYS A 35 4.533 0.450 3.508 1.00 0.00 S ATOM 555 OXT CYS A 35 1.169 -0.351 6.675 1.00 0.00 O ATOM 0 H CYS A 35 5.365 -1.437 5.998 1.00 0.00 H new ATOM 0 HA CYS A 35 3.891 0.145 6.772 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.406 -0.365 4.198 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.784 1.170 4.953 1.00 0.00 H new TER 560 CYS A 35