USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=12 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+ -133:sc= -0.859 (180deg=-3.25!) USER MOD Set 1.2: A 31 THR OG1 : rot 16:sc= 1.21 USER MOD Set 2.1: A 16 GLN : amide:sc= -0.597 K(o=0.21,f=-6.7!) USER MOD Set 2.2: A 20 SER OG : rot 125:sc= 0.805 USER MOD Single : A 1 ARG N :NH3+ -153:sc= -0.0788 (180deg=-0.516) USER MOD Single : A 2 SER OG : rot 180:sc= -0.017 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 114:sc= -2.01! USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -2.51! C(o=-2.5!,f=-3.7!) USER MOD Single : A 21 MET CE :methyl 179:sc= 0 (180deg=-0.000151) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= -0.248 USER MOD Single : A 34 THR OG1 : rot -60:sc= 0.372 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -0.928 -2.457 -2.276 1.00 0.00 N ATOM 2 CA ARG A 1 -1.099 -3.694 -1.454 1.00 0.00 C ATOM 3 C ARG A 1 0.085 -3.959 -0.520 1.00 0.00 C ATOM 4 O ARG A 1 -0.084 -4.562 0.519 1.00 0.00 O ATOM 5 CB ARG A 1 -1.284 -4.916 -2.380 1.00 0.00 C ATOM 6 CG ARG A 1 -2.659 -4.841 -3.105 1.00 0.00 C ATOM 7 CD ARG A 1 -3.768 -5.486 -2.230 1.00 0.00 C ATOM 8 NE ARG A 1 -3.835 -4.793 -0.909 1.00 0.00 N ATOM 9 CZ ARG A 1 -3.834 -5.489 0.191 1.00 0.00 C ATOM 10 NH1 ARG A 1 -4.905 -6.154 0.498 1.00 0.00 N ATOM 11 NH2 ARG A 1 -2.774 -5.497 0.938 1.00 0.00 N ATOM 0 H1 ARG A 1 -1.862 -2.073 -2.523 1.00 0.00 H new ATOM 0 H2 ARG A 1 -0.395 -1.749 -1.731 1.00 0.00 H new ATOM 0 H3 ARG A 1 -0.407 -2.688 -3.146 1.00 0.00 H new ATOM 0 HA ARG A 1 -1.982 -3.537 -0.834 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -0.479 -4.949 -3.114 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -1.222 -5.835 -1.797 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -2.911 -3.801 -3.314 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -2.600 -5.354 -4.065 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -4.731 -5.417 -2.737 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -3.560 -6.546 -2.085 1.00 0.00 H new ATOM 0 HE ARG A 1 -3.882 -3.775 -0.869 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -5.719 -6.122 -0.116 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -4.933 -6.708 1.354 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -1.951 -4.961 0.662 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -2.763 -6.039 1.802 1.00 0.00 H new ATOM 27 N SER A 2 1.258 -3.529 -0.893 1.00 0.00 N ATOM 28 CA SER A 2 2.459 -3.754 -0.021 1.00 0.00 C ATOM 29 C SER A 2 3.703 -3.035 -0.558 1.00 0.00 C ATOM 30 O SER A 2 3.737 -2.624 -1.704 1.00 0.00 O ATOM 31 CB SER A 2 2.711 -5.290 0.089 1.00 0.00 C ATOM 32 OG SER A 2 2.355 -5.836 -1.178 1.00 0.00 O ATOM 0 H SER A 2 1.443 -3.031 -1.763 1.00 0.00 H new ATOM 0 HA SER A 2 2.261 -3.335 0.966 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.755 -5.499 0.325 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.110 -5.728 0.886 1.00 0.00 H new ATOM 0 HG SER A 2 2.496 -6.806 -1.167 1.00 0.00 H new ATOM 38 N CYS A 3 4.686 -2.898 0.298 1.00 0.00 N ATOM 39 CA CYS A 3 5.962 -2.208 -0.087 1.00 0.00 C ATOM 40 C CYS A 3 7.192 -3.167 -0.274 1.00 0.00 C ATOM 41 O CYS A 3 7.016 -4.371 -0.289 1.00 0.00 O ATOM 42 CB CYS A 3 6.134 -1.161 1.019 1.00 0.00 C ATOM 43 SG CYS A 3 4.724 -0.055 1.304 1.00 0.00 S ATOM 0 H CYS A 3 4.660 -3.238 1.259 1.00 0.00 H new ATOM 0 HA CYS A 3 5.910 -1.761 -1.080 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.355 -1.681 1.951 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.005 -0.551 0.780 1.00 0.00 H new ATOM 48 N ILE A 4 8.400 -2.649 -0.410 1.00 0.00 N ATOM 49 CA ILE A 4 9.624 -3.497 -0.604 1.00 0.00 C ATOM 50 C ILE A 4 10.789 -3.015 0.254 1.00 0.00 C ATOM 51 O ILE A 4 10.631 -2.182 1.119 1.00 0.00 O ATOM 52 CB ILE A 4 9.999 -3.468 -2.132 1.00 0.00 C ATOM 53 CG1 ILE A 4 10.176 -2.017 -2.695 1.00 0.00 C ATOM 54 CG2 ILE A 4 8.875 -4.156 -2.940 1.00 0.00 C ATOM 55 CD1 ILE A 4 11.489 -1.330 -2.238 1.00 0.00 C ATOM 0 H ILE A 4 8.588 -1.647 -0.393 1.00 0.00 H new ATOM 0 HA ILE A 4 9.412 -4.518 -0.287 1.00 0.00 H new ATOM 0 HB ILE A 4 10.953 -3.986 -2.231 1.00 0.00 H new ATOM 0 HG12 ILE A 4 10.155 -2.054 -3.784 1.00 0.00 H new ATOM 0 HG13 ILE A 4 9.328 -1.408 -2.380 1.00 0.00 H new ATOM 0 HG21 ILE A 4 9.127 -4.140 -4.000 1.00 0.00 H new ATOM 0 HG22 ILE A 4 8.768 -5.189 -2.608 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.936 -3.625 -2.782 1.00 0.00 H new ATOM 0 HD11 ILE A 4 11.544 -0.329 -2.666 1.00 0.00 H new ATOM 0 HD12 ILE A 4 11.504 -1.261 -1.150 1.00 0.00 H new ATOM 0 HD13 ILE A 4 12.343 -1.917 -2.576 1.00 0.00 H new ATOM 67 N ASP A 5 11.949 -3.544 0.003 1.00 0.00 N ATOM 68 CA ASP A 5 13.131 -3.136 0.796 1.00 0.00 C ATOM 69 C ASP A 5 14.349 -2.687 0.013 1.00 0.00 C ATOM 70 O ASP A 5 14.500 -2.988 -1.154 1.00 0.00 O ATOM 71 CB ASP A 5 13.574 -4.283 1.643 1.00 0.00 C ATOM 72 CG ASP A 5 14.186 -5.410 0.790 1.00 0.00 C ATOM 73 OD1 ASP A 5 13.450 -5.998 0.015 1.00 0.00 O ATOM 74 OD2 ASP A 5 15.376 -5.611 0.972 1.00 0.00 O ATOM 0 H ASP A 5 12.128 -4.242 -0.719 1.00 0.00 H new ATOM 0 HA ASP A 5 12.781 -2.270 1.358 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.307 -3.937 2.371 1.00 0.00 H new ATOM 0 HB3 ASP A 5 12.725 -4.671 2.205 1.00 0.00 H new ATOM 79 N THR A 6 15.169 -1.980 0.733 1.00 0.00 N ATOM 80 CA THR A 6 16.447 -1.462 0.158 1.00 0.00 C ATOM 81 C THR A 6 17.448 -2.507 0.717 1.00 0.00 C ATOM 82 O THR A 6 18.419 -2.898 0.102 1.00 0.00 O ATOM 83 CB THR A 6 16.722 -0.044 0.703 1.00 0.00 C ATOM 84 OG1 THR A 6 15.484 0.632 0.511 1.00 0.00 O ATOM 85 CG2 THR A 6 17.656 0.734 -0.241 1.00 0.00 C ATOM 0 H THR A 6 15.010 -1.733 1.710 1.00 0.00 H new ATOM 0 HA THR A 6 16.479 -1.361 -0.927 1.00 0.00 H new ATOM 0 HB THR A 6 17.127 -0.101 1.714 1.00 0.00 H new ATOM 0 HG1 THR A 6 15.561 1.554 0.834 1.00 0.00 H new ATOM 0 HG21 THR A 6 17.835 1.730 0.164 1.00 0.00 H new ATOM 0 HG22 THR A 6 18.604 0.204 -0.333 1.00 0.00 H new ATOM 0 HG23 THR A 6 17.191 0.820 -1.223 1.00 0.00 H new ATOM 93 N ILE A 7 17.136 -2.922 1.921 1.00 0.00 N ATOM 94 CA ILE A 7 17.885 -3.933 2.729 1.00 0.00 C ATOM 95 C ILE A 7 16.724 -4.525 3.554 1.00 0.00 C ATOM 96 O ILE A 7 15.865 -3.748 3.924 1.00 0.00 O ATOM 97 CB ILE A 7 18.951 -3.250 3.638 1.00 0.00 C ATOM 98 CG1 ILE A 7 18.332 -2.307 4.658 1.00 0.00 C ATOM 99 CG2 ILE A 7 19.924 -2.436 2.773 1.00 0.00 C ATOM 100 CD1 ILE A 7 17.896 -3.051 5.950 1.00 0.00 C ATOM 0 H ILE A 7 16.318 -2.564 2.414 1.00 0.00 H new ATOM 0 HA ILE A 7 18.454 -4.662 2.152 1.00 0.00 H new ATOM 0 HB ILE A 7 19.464 -4.049 4.172 1.00 0.00 H new ATOM 0 HG12 ILE A 7 19.050 -1.528 4.913 1.00 0.00 H new ATOM 0 HG13 ILE A 7 17.468 -1.812 4.216 1.00 0.00 H new ATOM 0 HG21 ILE A 7 20.668 -1.960 3.412 1.00 0.00 H new ATOM 0 HG22 ILE A 7 20.423 -3.098 2.066 1.00 0.00 H new ATOM 0 HG23 ILE A 7 19.372 -1.671 2.226 1.00 0.00 H new ATOM 0 HD11 ILE A 7 17.459 -2.339 6.650 1.00 0.00 H new ATOM 0 HD12 ILE A 7 17.158 -3.813 5.700 1.00 0.00 H new ATOM 0 HD13 ILE A 7 18.765 -3.524 6.408 1.00 0.00 H new ATOM 112 N PRO A 8 16.645 -5.802 3.834 1.00 0.00 N ATOM 113 CA PRO A 8 15.543 -6.342 4.647 1.00 0.00 C ATOM 114 C PRO A 8 16.102 -6.618 6.049 1.00 0.00 C ATOM 115 O PRO A 8 16.712 -5.839 6.757 1.00 0.00 O ATOM 116 CB PRO A 8 15.186 -7.536 3.778 1.00 0.00 C ATOM 117 CG PRO A 8 16.577 -8.171 3.486 1.00 0.00 C ATOM 118 CD PRO A 8 17.534 -6.929 3.419 1.00 0.00 C ATOM 0 HA PRO A 8 14.660 -5.739 4.859 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.524 -8.230 4.295 1.00 0.00 H new ATOM 0 HB3 PRO A 8 14.678 -7.234 2.862 1.00 0.00 H new ATOM 0 HG2 PRO A 8 16.875 -8.866 4.271 1.00 0.00 H new ATOM 0 HG3 PRO A 8 16.576 -8.729 2.550 1.00 0.00 H new ATOM 0 HD2 PRO A 8 18.387 -7.039 4.089 1.00 0.00 H new ATOM 0 HD3 PRO A 8 17.934 -6.780 2.416 1.00 0.00 H new ATOM 126 N LYS A 9 15.814 -7.845 6.323 1.00 0.00 N ATOM 127 CA LYS A 9 16.128 -8.636 7.527 1.00 0.00 C ATOM 128 C LYS A 9 17.587 -8.350 7.938 1.00 0.00 C ATOM 129 O LYS A 9 17.947 -8.393 9.097 1.00 0.00 O ATOM 130 CB LYS A 9 15.969 -10.073 7.104 1.00 0.00 C ATOM 131 CG LYS A 9 16.214 -11.104 8.231 1.00 0.00 C ATOM 132 CD LYS A 9 14.925 -11.400 9.016 1.00 0.00 C ATOM 133 CE LYS A 9 15.230 -12.565 9.975 1.00 0.00 C ATOM 134 NZ LYS A 9 13.977 -13.064 10.607 1.00 0.00 N ATOM 0 H LYS A 9 15.293 -8.407 5.649 1.00 0.00 H new ATOM 0 HA LYS A 9 15.487 -8.399 8.376 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.962 -10.214 6.713 1.00 0.00 H new ATOM 0 HB3 LYS A 9 16.660 -10.276 6.286 1.00 0.00 H new ATOM 0 HG2 LYS A 9 16.600 -12.029 7.802 1.00 0.00 H new ATOM 0 HG3 LYS A 9 16.977 -10.726 8.912 1.00 0.00 H new ATOM 0 HD2 LYS A 9 14.603 -10.519 9.572 1.00 0.00 H new ATOM 0 HD3 LYS A 9 14.114 -11.663 8.337 1.00 0.00 H new ATOM 0 HE2 LYS A 9 15.716 -13.374 9.430 1.00 0.00 H new ATOM 0 HE3 LYS A 9 15.927 -12.236 10.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 14.202 -13.849 11.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 13.528 -12.294 11.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 13.325 -13.397 9.869 1.00 0.00 H new ATOM 148 N SER A 10 18.386 -8.048 6.949 1.00 0.00 N ATOM 149 CA SER A 10 19.832 -7.773 7.251 1.00 0.00 C ATOM 150 C SER A 10 20.049 -6.773 8.372 1.00 0.00 C ATOM 151 O SER A 10 20.998 -6.882 9.125 1.00 0.00 O ATOM 152 CB SER A 10 20.516 -7.275 5.973 1.00 0.00 C ATOM 153 OG SER A 10 19.658 -6.227 5.547 1.00 0.00 O ATOM 0 H SER A 10 18.115 -7.979 5.968 1.00 0.00 H new ATOM 0 HA SER A 10 20.268 -8.710 7.598 1.00 0.00 H new ATOM 0 HB2 SER A 10 21.527 -6.917 6.168 1.00 0.00 H new ATOM 0 HB3 SER A 10 20.596 -8.062 5.224 1.00 0.00 H new ATOM 0 HG SER A 10 20.131 -5.371 5.609 1.00 0.00 H new ATOM 159 N ARG A 11 19.170 -5.821 8.448 1.00 0.00 N ATOM 160 CA ARG A 11 19.284 -4.792 9.509 1.00 0.00 C ATOM 161 C ARG A 11 17.861 -4.665 10.043 1.00 0.00 C ATOM 162 O ARG A 11 17.420 -3.597 10.423 1.00 0.00 O ATOM 163 CB ARG A 11 19.788 -3.502 8.854 1.00 0.00 C ATOM 164 CG ARG A 11 21.072 -3.806 8.017 1.00 0.00 C ATOM 165 CD ARG A 11 21.410 -2.627 7.096 1.00 0.00 C ATOM 166 NE ARG A 11 21.739 -1.440 7.938 1.00 0.00 N ATOM 167 CZ ARG A 11 21.335 -0.269 7.554 1.00 0.00 C ATOM 168 NH1 ARG A 11 20.080 0.016 7.716 1.00 0.00 N ATOM 169 NH2 ARG A 11 22.204 0.538 7.038 1.00 0.00 N ATOM 0 H ARG A 11 18.375 -5.711 7.819 1.00 0.00 H new ATOM 0 HA ARG A 11 19.977 -5.027 10.317 1.00 0.00 H new ATOM 0 HB2 ARG A 11 19.014 -3.082 8.212 1.00 0.00 H new ATOM 0 HB3 ARG A 11 20.008 -2.756 9.618 1.00 0.00 H new ATOM 0 HG2 ARG A 11 21.910 -4.003 8.686 1.00 0.00 H new ATOM 0 HG3 ARG A 11 20.920 -4.707 7.422 1.00 0.00 H new ATOM 0 HD2 ARG A 11 22.253 -2.880 6.453 1.00 0.00 H new ATOM 0 HD3 ARG A 11 20.567 -2.404 6.442 1.00 0.00 H new ATOM 0 HE ARG A 11 22.272 -1.548 8.801 1.00 0.00 H new ATOM 0 HH11 ARG A 11 19.451 -0.670 8.132 1.00 0.00 H new ATOM 0 HH12 ARG A 11 19.722 0.927 7.427 1.00 0.00 H new ATOM 0 HH21 ARG A 11 23.177 0.247 6.942 1.00 0.00 H new ATOM 0 HH22 ARG A 11 21.917 1.466 6.727 1.00 0.00 H new ATOM 183 N CYS A 12 17.196 -5.786 10.042 1.00 0.00 N ATOM 184 CA CYS A 12 15.805 -5.865 10.515 1.00 0.00 C ATOM 185 C CYS A 12 15.551 -7.170 11.241 1.00 0.00 C ATOM 186 O CYS A 12 15.723 -8.244 10.705 1.00 0.00 O ATOM 187 CB CYS A 12 14.867 -5.832 9.385 1.00 0.00 C ATOM 188 SG CYS A 12 14.132 -4.246 8.896 1.00 0.00 S ATOM 0 H CYS A 12 17.581 -6.674 9.720 1.00 0.00 H new ATOM 0 HA CYS A 12 15.654 -5.013 11.178 1.00 0.00 H new ATOM 0 HB2 CYS A 12 15.385 -6.236 8.515 1.00 0.00 H new ATOM 0 HB3 CYS A 12 14.050 -6.516 9.616 1.00 0.00 H new ATOM 193 N THR A 13 15.138 -7.024 12.449 1.00 0.00 N ATOM 194 CA THR A 13 14.832 -8.179 13.320 1.00 0.00 C ATOM 195 C THR A 13 13.593 -7.683 14.006 1.00 0.00 C ATOM 196 O THR A 13 13.496 -6.488 14.163 1.00 0.00 O ATOM 197 CB THR A 13 16.071 -8.360 14.198 1.00 0.00 C ATOM 198 OG1 THR A 13 16.205 -7.134 14.909 1.00 0.00 O ATOM 199 CG2 THR A 13 17.284 -8.361 13.222 1.00 0.00 C ATOM 0 H THR A 13 14.992 -6.117 12.892 1.00 0.00 H new ATOM 0 HA THR A 13 14.643 -9.160 12.883 1.00 0.00 H new ATOM 0 HB THR A 13 16.014 -9.245 14.832 1.00 0.00 H new ATOM 0 HG1 THR A 13 16.987 -7.181 15.498 1.00 0.00 H new ATOM 0 HG21 THR A 13 18.207 -8.487 13.788 1.00 0.00 H new ATOM 0 HG22 THR A 13 17.179 -9.181 12.512 1.00 0.00 H new ATOM 0 HG23 THR A 13 17.317 -7.415 12.681 1.00 0.00 H new ATOM 207 N ALA A 14 12.691 -8.541 14.395 1.00 0.00 N ATOM 208 CA ALA A 14 11.424 -8.104 15.077 1.00 0.00 C ATOM 209 C ALA A 14 11.604 -6.861 15.931 1.00 0.00 C ATOM 210 O ALA A 14 10.740 -6.015 16.029 1.00 0.00 O ATOM 211 CB ALA A 14 10.905 -9.256 15.958 1.00 0.00 C ATOM 0 H ALA A 14 12.774 -9.550 14.269 1.00 0.00 H new ATOM 0 HA ALA A 14 10.707 -7.851 14.295 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.986 -8.947 16.456 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.705 -10.128 15.336 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.656 -9.509 16.706 1.00 0.00 H new ATOM 217 N PHE A 15 12.760 -6.793 16.516 1.00 0.00 N ATOM 218 CA PHE A 15 13.057 -5.626 17.380 1.00 0.00 C ATOM 219 C PHE A 15 13.086 -4.386 16.485 1.00 0.00 C ATOM 220 O PHE A 15 12.364 -3.442 16.717 1.00 0.00 O ATOM 221 CB PHE A 15 14.423 -5.855 18.068 1.00 0.00 C ATOM 222 CG PHE A 15 14.701 -4.729 19.077 1.00 0.00 C ATOM 223 CD1 PHE A 15 14.273 -4.850 20.387 1.00 0.00 C ATOM 224 CD2 PHE A 15 15.379 -3.586 18.697 1.00 0.00 C ATOM 225 CE1 PHE A 15 14.520 -3.846 21.300 1.00 0.00 C ATOM 226 CE2 PHE A 15 15.626 -2.581 19.609 1.00 0.00 C ATOM 227 CZ PHE A 15 15.198 -2.709 20.912 1.00 0.00 C ATOM 0 H PHE A 15 13.504 -7.486 16.436 1.00 0.00 H new ATOM 0 HA PHE A 15 12.304 -5.492 18.156 1.00 0.00 H new ATOM 0 HB2 PHE A 15 14.426 -6.819 18.577 1.00 0.00 H new ATOM 0 HB3 PHE A 15 15.215 -5.887 17.320 1.00 0.00 H new ATOM 0 HD1 PHE A 15 13.741 -5.737 20.697 1.00 0.00 H new ATOM 0 HD2 PHE A 15 15.718 -3.479 17.677 1.00 0.00 H new ATOM 0 HE1 PHE A 15 14.182 -3.950 22.320 1.00 0.00 H new ATOM 0 HE2 PHE A 15 16.156 -1.692 19.301 1.00 0.00 H new ATOM 0 HZ PHE A 15 15.392 -1.923 21.627 1.00 0.00 H new ATOM 237 N GLN A 16 13.887 -4.403 15.457 1.00 0.00 N ATOM 238 CA GLN A 16 13.928 -3.185 14.584 1.00 0.00 C ATOM 239 C GLN A 16 12.695 -3.104 13.695 1.00 0.00 C ATOM 240 O GLN A 16 12.213 -2.031 13.389 1.00 0.00 O ATOM 241 CB GLN A 16 15.172 -3.214 13.683 1.00 0.00 C ATOM 242 CG GLN A 16 16.470 -3.387 14.506 1.00 0.00 C ATOM 243 CD GLN A 16 16.751 -2.184 15.429 1.00 0.00 C ATOM 244 OE1 GLN A 16 15.870 -1.530 15.947 1.00 0.00 O ATOM 245 NE2 GLN A 16 17.978 -1.843 15.674 1.00 0.00 N ATOM 0 H GLN A 16 14.497 -5.174 15.185 1.00 0.00 H new ATOM 0 HA GLN A 16 13.959 -2.316 15.241 1.00 0.00 H new ATOM 0 HB2 GLN A 16 15.084 -4.031 12.967 1.00 0.00 H new ATOM 0 HB3 GLN A 16 15.226 -2.290 13.108 1.00 0.00 H new ATOM 0 HG2 GLN A 16 16.396 -4.293 15.108 1.00 0.00 H new ATOM 0 HG3 GLN A 16 17.311 -3.523 13.827 1.00 0.00 H new ATOM 0 HE21 GLN A 16 18.746 -2.368 15.257 1.00 0.00 H new ATOM 0 HE22 GLN A 16 18.175 -1.049 16.284 1.00 0.00 H new ATOM 254 N CYS A 17 12.236 -4.263 13.320 1.00 0.00 N ATOM 255 CA CYS A 17 11.042 -4.403 12.440 1.00 0.00 C ATOM 256 C CYS A 17 9.779 -3.928 13.145 1.00 0.00 C ATOM 257 O CYS A 17 8.874 -3.475 12.478 1.00 0.00 O ATOM 258 CB CYS A 17 10.915 -5.886 12.036 1.00 0.00 C ATOM 259 SG CYS A 17 12.346 -6.609 11.193 1.00 0.00 S ATOM 0 H CYS A 17 12.654 -5.151 13.597 1.00 0.00 H new ATOM 0 HA CYS A 17 11.166 -3.781 11.554 1.00 0.00 H new ATOM 0 HB2 CYS A 17 10.715 -6.470 12.934 1.00 0.00 H new ATOM 0 HB3 CYS A 17 10.046 -5.991 11.387 1.00 0.00 H new ATOM 264 N LYS A 18 9.745 -4.049 14.452 1.00 0.00 N ATOM 265 CA LYS A 18 8.530 -3.596 15.208 1.00 0.00 C ATOM 266 C LYS A 18 8.822 -2.232 15.870 1.00 0.00 C ATOM 267 O LYS A 18 7.958 -1.390 15.988 1.00 0.00 O ATOM 268 CB LYS A 18 8.188 -4.670 16.292 1.00 0.00 C ATOM 269 CG LYS A 18 6.666 -4.766 16.623 1.00 0.00 C ATOM 270 CD LYS A 18 6.079 -3.450 17.178 1.00 0.00 C ATOM 271 CE LYS A 18 4.583 -3.659 17.475 1.00 0.00 C ATOM 272 NZ LYS A 18 3.987 -2.381 17.966 1.00 0.00 N ATOM 0 H LYS A 18 10.496 -4.437 15.023 1.00 0.00 H new ATOM 0 HA LYS A 18 7.681 -3.481 14.535 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.538 -5.644 15.949 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.735 -4.438 17.206 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.122 -5.047 15.721 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.509 -5.562 17.351 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.606 -3.155 18.085 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.211 -2.644 16.456 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.066 -3.991 16.575 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.456 -4.442 18.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.976 -2.524 18.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.473 -2.083 18.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.095 -1.645 17.239 1.00 0.00 H new ATOM 286 N HIS A 19 10.037 -2.030 16.312 1.00 0.00 N ATOM 287 CA HIS A 19 10.408 -0.752 16.964 1.00 0.00 C ATOM 288 C HIS A 19 10.906 0.342 16.025 1.00 0.00 C ATOM 289 O HIS A 19 10.448 1.465 16.118 1.00 0.00 O ATOM 290 CB HIS A 19 11.486 -1.048 17.993 1.00 0.00 C ATOM 291 CG HIS A 19 11.076 -2.103 18.939 1.00 0.00 C ATOM 292 ND1 HIS A 19 9.954 -2.688 18.859 1.00 0.00 N ATOM 293 CD2 HIS A 19 11.719 -2.669 20.016 1.00 0.00 C ATOM 294 CE1 HIS A 19 9.886 -3.549 19.795 1.00 0.00 C ATOM 295 NE2 HIS A 19 10.951 -3.590 20.554 1.00 0.00 N ATOM 0 H HIS A 19 10.794 -2.710 16.245 1.00 0.00 H new ATOM 0 HA HIS A 19 9.493 -0.356 17.405 1.00 0.00 H new ATOM 0 HB2 HIS A 19 12.399 -1.354 17.483 1.00 0.00 H new ATOM 0 HB3 HIS A 19 11.719 -0.138 18.545 1.00 0.00 H new ATOM 0 HD2 HIS A 19 12.704 -2.398 20.366 1.00 0.00 H new ATOM 0 HE1 HIS A 19 9.028 -4.187 19.948 1.00 0.00 H new ATOM 0 HE2 HIS A 19 11.138 -4.186 21.360 1.00 0.00 H new ATOM 303 N SER A 20 11.808 0.050 15.129 1.00 0.00 N ATOM 304 CA SER A 20 12.277 1.140 14.248 1.00 0.00 C ATOM 305 C SER A 20 11.272 1.369 13.121 1.00 0.00 C ATOM 306 O SER A 20 11.321 0.745 12.081 1.00 0.00 O ATOM 307 CB SER A 20 13.677 0.709 13.770 1.00 0.00 C ATOM 308 OG SER A 20 14.434 0.716 14.976 1.00 0.00 O ATOM 0 H SER A 20 12.226 -0.868 14.975 1.00 0.00 H new ATOM 0 HA SER A 20 12.351 2.104 14.751 1.00 0.00 H new ATOM 0 HB2 SER A 20 13.661 -0.278 13.307 1.00 0.00 H new ATOM 0 HB3 SER A 20 14.084 1.400 13.032 1.00 0.00 H new ATOM 0 HG SER A 20 14.854 -0.160 15.104 1.00 0.00 H new ATOM 314 N MET A 21 10.356 2.270 13.339 1.00 0.00 N ATOM 315 CA MET A 21 9.339 2.557 12.286 1.00 0.00 C ATOM 316 C MET A 21 9.987 2.705 10.918 1.00 0.00 C ATOM 317 O MET A 21 9.519 2.045 10.029 1.00 0.00 O ATOM 318 CB MET A 21 8.570 3.848 12.680 1.00 0.00 C ATOM 319 CG MET A 21 9.512 5.059 12.834 1.00 0.00 C ATOM 320 SD MET A 21 8.931 6.362 13.942 1.00 0.00 S ATOM 321 CE MET A 21 9.464 5.543 15.467 1.00 0.00 C ATOM 0 H MET A 21 10.266 2.818 14.195 1.00 0.00 H new ATOM 0 HA MET A 21 8.643 1.721 12.218 1.00 0.00 H new ATOM 0 HB2 MET A 21 7.819 4.068 11.922 1.00 0.00 H new ATOM 0 HB3 MET A 21 8.038 3.681 13.617 1.00 0.00 H new ATOM 0 HG2 MET A 21 10.477 4.703 13.195 1.00 0.00 H new ATOM 0 HG3 MET A 21 9.681 5.493 11.849 1.00 0.00 H new ATOM 0 HE1 MET A 21 9.226 6.176 16.322 1.00 0.00 H new ATOM 0 HE2 MET A 21 8.947 4.588 15.567 1.00 0.00 H new ATOM 0 HE3 MET A 21 10.540 5.371 15.431 1.00 0.00 H new ATOM 331 N LYS A 22 11.011 3.496 10.717 1.00 0.00 N ATOM 332 CA LYS A 22 11.574 3.568 9.320 1.00 0.00 C ATOM 333 C LYS A 22 12.163 2.234 8.842 1.00 0.00 C ATOM 334 O LYS A 22 12.364 2.000 7.665 1.00 0.00 O ATOM 335 CB LYS A 22 12.675 4.629 9.248 1.00 0.00 C ATOM 336 CG LYS A 22 12.057 6.011 9.462 1.00 0.00 C ATOM 337 CD LYS A 22 13.148 7.048 9.197 1.00 0.00 C ATOM 338 CE LYS A 22 12.562 8.443 9.388 1.00 0.00 C ATOM 339 NZ LYS A 22 13.614 9.444 9.066 1.00 0.00 N ATOM 0 H LYS A 22 11.470 4.074 11.421 1.00 0.00 H new ATOM 0 HA LYS A 22 10.738 3.825 8.669 1.00 0.00 H new ATOM 0 HB2 LYS A 22 13.433 4.435 10.007 1.00 0.00 H new ATOM 0 HB3 LYS A 22 13.174 4.587 8.280 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.213 6.162 8.789 1.00 0.00 H new ATOM 0 HG3 LYS A 22 11.675 6.107 10.478 1.00 0.00 H new ATOM 0 HD2 LYS A 22 13.986 6.895 9.877 1.00 0.00 H new ATOM 0 HD3 LYS A 22 13.535 6.937 8.184 1.00 0.00 H new ATOM 0 HE2 LYS A 22 11.696 8.582 8.741 1.00 0.00 H new ATOM 0 HE3 LYS A 22 12.217 8.572 10.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 13.231 10.403 9.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 14.427 9.310 9.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 13.921 9.320 8.080 1.00 0.00 H new ATOM 353 N TYR A 23 12.433 1.359 9.759 1.00 0.00 N ATOM 354 CA TYR A 23 13.001 0.061 9.354 1.00 0.00 C ATOM 355 C TYR A 23 11.856 -0.710 8.754 1.00 0.00 C ATOM 356 O TYR A 23 12.013 -1.328 7.727 1.00 0.00 O ATOM 357 CB TYR A 23 13.583 -0.623 10.600 1.00 0.00 C ATOM 358 CG TYR A 23 15.015 -0.103 10.815 1.00 0.00 C ATOM 359 CD1 TYR A 23 15.287 1.252 10.864 1.00 0.00 C ATOM 360 CD2 TYR A 23 16.058 -0.989 10.958 1.00 0.00 C ATOM 361 CE1 TYR A 23 16.572 1.704 11.050 1.00 0.00 C ATOM 362 CE2 TYR A 23 17.348 -0.537 11.147 1.00 0.00 C ATOM 363 CZ TYR A 23 17.611 0.819 11.193 1.00 0.00 C ATOM 364 OH TYR A 23 18.882 1.319 11.374 1.00 0.00 O ATOM 0 H TYR A 23 12.286 1.486 10.760 1.00 0.00 H new ATOM 0 HA TYR A 23 13.811 0.142 8.629 1.00 0.00 H new ATOM 0 HB2 TYR A 23 12.967 -0.409 11.473 1.00 0.00 H new ATOM 0 HB3 TYR A 23 13.588 -1.705 10.471 1.00 0.00 H new ATOM 0 HD1 TYR A 23 14.481 1.963 10.755 1.00 0.00 H new ATOM 0 HD2 TYR A 23 15.865 -2.051 10.922 1.00 0.00 H new ATOM 0 HE1 TYR A 23 16.766 2.766 11.084 1.00 0.00 H new ATOM 0 HE2 TYR A 23 18.155 -1.246 11.259 1.00 0.00 H new ATOM 0 HH TYR A 23 19.516 0.577 11.462 1.00 0.00 H new ATOM 374 N ARG A 24 10.721 -0.655 9.377 1.00 0.00 N ATOM 375 CA ARG A 24 9.567 -1.409 8.822 1.00 0.00 C ATOM 376 C ARG A 24 8.930 -0.584 7.660 1.00 0.00 C ATOM 377 O ARG A 24 8.528 -1.115 6.643 1.00 0.00 O ATOM 378 CB ARG A 24 8.621 -1.632 10.067 1.00 0.00 C ATOM 379 CG ARG A 24 7.504 -0.536 10.229 1.00 0.00 C ATOM 380 CD ARG A 24 6.248 -1.007 9.481 1.00 0.00 C ATOM 381 NE ARG A 24 5.750 -2.127 10.312 1.00 0.00 N ATOM 382 CZ ARG A 24 4.676 -2.775 9.988 1.00 0.00 C ATOM 383 NH1 ARG A 24 3.730 -2.156 9.340 1.00 0.00 N ATOM 384 NH2 ARG A 24 4.635 -4.023 10.344 1.00 0.00 N ATOM 0 H ARG A 24 10.540 -0.131 10.233 1.00 0.00 H new ATOM 0 HA ARG A 24 9.815 -2.371 8.373 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.146 -2.609 9.979 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.228 -1.653 10.972 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.280 -0.377 11.284 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.848 0.418 9.829 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.509 -0.210 9.397 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.483 -1.333 8.468 1.00 0.00 H new ATOM 0 HE ARG A 24 6.261 -2.393 11.154 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.840 -1.172 9.094 1.00 0.00 H new ATOM 0 HH12 ARG A 24 2.880 -2.655 9.079 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.420 -4.436 10.848 1.00 0.00 H new ATOM 0 HH22 ARG A 24 3.818 -4.591 10.120 1.00 0.00 H new ATOM 398 N LEU A 25 8.865 0.700 7.867 1.00 0.00 N ATOM 399 CA LEU A 25 8.300 1.688 6.919 1.00 0.00 C ATOM 400 C LEU A 25 9.272 2.273 5.895 1.00 0.00 C ATOM 401 O LEU A 25 8.893 3.163 5.163 1.00 0.00 O ATOM 402 CB LEU A 25 7.694 2.812 7.763 1.00 0.00 C ATOM 403 CG LEU A 25 6.260 2.475 8.248 1.00 0.00 C ATOM 404 CD1 LEU A 25 6.099 2.831 9.747 1.00 0.00 C ATOM 405 CD2 LEU A 25 5.248 3.351 7.466 1.00 0.00 C ATOM 0 H LEU A 25 9.210 1.130 8.725 1.00 0.00 H new ATOM 0 HA LEU A 25 7.570 1.159 6.306 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.332 3.000 8.626 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.671 3.731 7.177 1.00 0.00 H new ATOM 0 HG LEU A 25 6.084 1.411 8.090 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.087 2.589 10.072 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.816 2.259 10.336 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.280 3.896 9.889 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.236 3.122 7.799 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.461 4.404 7.649 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.335 3.143 6.400 1.00 0.00 H new ATOM 417 N SER A 26 10.498 1.836 5.840 1.00 0.00 N ATOM 418 CA SER A 26 11.425 2.426 4.811 1.00 0.00 C ATOM 419 C SER A 26 12.457 1.421 4.328 1.00 0.00 C ATOM 420 O SER A 26 12.571 1.182 3.143 1.00 0.00 O ATOM 421 CB SER A 26 12.183 3.660 5.377 1.00 0.00 C ATOM 422 OG SER A 26 11.167 4.523 5.871 1.00 0.00 O ATOM 0 H SER A 26 10.899 1.116 6.441 1.00 0.00 H new ATOM 0 HA SER A 26 10.793 2.724 3.974 1.00 0.00 H new ATOM 0 HB2 SER A 26 12.873 3.370 6.169 1.00 0.00 H new ATOM 0 HB3 SER A 26 12.774 4.149 4.603 1.00 0.00 H new ATOM 0 HG SER A 26 11.577 5.329 6.248 1.00 0.00 H new ATOM 428 N PHE A 27 13.205 0.841 5.222 1.00 0.00 N ATOM 429 CA PHE A 27 14.220 -0.148 4.745 1.00 0.00 C ATOM 430 C PHE A 27 13.606 -1.494 4.383 1.00 0.00 C ATOM 431 O PHE A 27 13.837 -1.957 3.287 1.00 0.00 O ATOM 432 CB PHE A 27 15.300 -0.377 5.828 1.00 0.00 C ATOM 433 CG PHE A 27 16.003 0.952 6.215 1.00 0.00 C ATOM 434 CD1 PHE A 27 16.232 1.942 5.269 1.00 0.00 C ATOM 435 CD2 PHE A 27 16.420 1.183 7.517 1.00 0.00 C ATOM 436 CE1 PHE A 27 16.857 3.123 5.609 1.00 0.00 C ATOM 437 CE2 PHE A 27 17.048 2.370 7.854 1.00 0.00 C ATOM 438 CZ PHE A 27 17.267 3.340 6.903 1.00 0.00 C ATOM 0 H PHE A 27 13.166 0.998 6.229 1.00 0.00 H new ATOM 0 HA PHE A 27 14.662 0.279 3.845 1.00 0.00 H new ATOM 0 HB2 PHE A 27 14.842 -0.820 6.713 1.00 0.00 H new ATOM 0 HB3 PHE A 27 16.040 -1.089 5.462 1.00 0.00 H new ATOM 0 HD1 PHE A 27 15.915 1.784 4.249 1.00 0.00 H new ATOM 0 HD2 PHE A 27 16.254 0.431 8.274 1.00 0.00 H new ATOM 0 HE1 PHE A 27 17.025 3.880 4.857 1.00 0.00 H new ATOM 0 HE2 PHE A 27 17.369 2.536 8.872 1.00 0.00 H new ATOM 0 HZ PHE A 27 17.757 4.264 7.171 1.00 0.00 H new ATOM 448 N CYS A 28 12.858 -2.062 5.288 1.00 0.00 N ATOM 449 CA CYS A 28 12.186 -3.374 5.115 1.00 0.00 C ATOM 450 C CYS A 28 10.687 -3.350 4.854 1.00 0.00 C ATOM 451 O CYS A 28 9.911 -4.101 5.432 1.00 0.00 O ATOM 452 CB CYS A 28 12.436 -4.121 6.346 1.00 0.00 C ATOM 453 SG CYS A 28 14.164 -4.225 6.874 1.00 0.00 S ATOM 0 H CYS A 28 12.678 -1.636 6.197 1.00 0.00 H new ATOM 0 HA CYS A 28 12.601 -3.820 4.211 1.00 0.00 H new ATOM 0 HB2 CYS A 28 11.858 -3.663 7.149 1.00 0.00 H new ATOM 0 HB3 CYS A 28 12.055 -5.134 6.217 1.00 0.00 H new ATOM 458 N ARG A 29 10.294 -2.497 3.971 1.00 0.00 N ATOM 459 CA ARG A 29 8.848 -2.409 3.653 1.00 0.00 C ATOM 460 C ARG A 29 8.465 -3.738 2.949 1.00 0.00 C ATOM 461 O ARG A 29 7.324 -4.037 2.673 1.00 0.00 O ATOM 462 CB ARG A 29 8.655 -1.178 2.764 1.00 0.00 C ATOM 463 CG ARG A 29 9.764 -0.111 2.991 1.00 0.00 C ATOM 464 CD ARG A 29 9.423 1.090 2.165 1.00 0.00 C ATOM 465 NE ARG A 29 8.191 1.651 2.764 1.00 0.00 N ATOM 466 CZ ARG A 29 7.674 2.693 2.211 1.00 0.00 C ATOM 467 NH1 ARG A 29 6.955 2.519 1.150 1.00 0.00 N ATOM 468 NH2 ARG A 29 7.912 3.837 2.753 1.00 0.00 N ATOM 0 H ARG A 29 10.900 -1.859 3.456 1.00 0.00 H new ATOM 0 HA ARG A 29 8.207 -2.290 4.526 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.656 -1.484 1.718 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.680 -0.735 2.966 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.826 0.157 4.046 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.738 -0.507 2.705 1.00 0.00 H new ATOM 0 HD2 ARG A 29 10.233 1.819 2.181 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.262 0.815 1.123 1.00 0.00 H new ATOM 0 HE ARG A 29 7.765 1.226 3.588 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.813 1.580 0.778 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.530 3.321 0.685 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.492 3.894 3.590 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.521 4.686 2.345 1.00 0.00 H new ATOM 482 N LYS A 30 9.463 -4.529 2.671 1.00 0.00 N ATOM 483 CA LYS A 30 9.251 -5.837 2.003 1.00 0.00 C ATOM 484 C LYS A 30 8.481 -6.789 2.880 1.00 0.00 C ATOM 485 O LYS A 30 7.739 -7.587 2.342 1.00 0.00 O ATOM 486 CB LYS A 30 10.624 -6.458 1.634 1.00 0.00 C ATOM 487 CG LYS A 30 11.640 -6.557 2.829 1.00 0.00 C ATOM 488 CD LYS A 30 11.486 -7.752 3.798 1.00 0.00 C ATOM 489 CE LYS A 30 11.508 -9.116 3.057 1.00 0.00 C ATOM 490 NZ LYS A 30 11.344 -10.246 4.027 1.00 0.00 N ATOM 0 H LYS A 30 10.437 -4.316 2.885 1.00 0.00 H new ATOM 0 HA LYS A 30 8.664 -5.666 1.101 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.459 -7.457 1.231 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.075 -5.864 0.839 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.647 -6.589 2.413 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.565 -5.639 3.412 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.290 -7.727 4.533 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.549 -7.654 4.347 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.709 -9.147 2.316 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.448 -9.227 2.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.055 -10.979 3.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.471 -9.892 4.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.392 -10.653 3.929 1.00 0.00 H new ATOM 504 N THR A 31 8.641 -6.708 4.177 1.00 0.00 N ATOM 505 CA THR A 31 7.854 -7.686 5.012 1.00 0.00 C ATOM 506 C THR A 31 7.947 -7.350 6.463 1.00 0.00 C ATOM 507 O THR A 31 6.968 -7.463 7.171 1.00 0.00 O ATOM 508 CB THR A 31 8.357 -9.172 4.847 1.00 0.00 C ATOM 509 OG1 THR A 31 7.880 -9.796 3.656 1.00 0.00 O ATOM 510 CG2 THR A 31 7.896 -10.140 5.955 1.00 0.00 C ATOM 0 H THR A 31 9.242 -6.053 4.677 1.00 0.00 H new ATOM 0 HA THR A 31 6.827 -7.608 4.655 1.00 0.00 H new ATOM 0 HB THR A 31 9.438 -9.032 4.860 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.545 -9.112 3.040 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.291 -11.136 5.755 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.264 -9.790 6.920 1.00 0.00 H new ATOM 0 HG23 THR A 31 6.807 -10.179 5.974 1.00 0.00 H new ATOM 518 N CYS A 32 9.112 -6.939 6.886 1.00 0.00 N ATOM 519 CA CYS A 32 9.218 -6.608 8.343 1.00 0.00 C ATOM 520 C CYS A 32 8.267 -5.489 8.661 1.00 0.00 C ATOM 521 O CYS A 32 7.743 -5.425 9.758 1.00 0.00 O ATOM 522 CB CYS A 32 10.645 -6.179 8.689 1.00 0.00 C ATOM 523 SG CYS A 32 11.683 -7.441 9.470 1.00 0.00 S ATOM 0 H CYS A 32 9.955 -6.821 6.325 1.00 0.00 H new ATOM 0 HA CYS A 32 8.966 -7.491 8.930 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.136 -5.848 7.774 1.00 0.00 H new ATOM 0 HB3 CYS A 32 10.593 -5.316 9.353 1.00 0.00 H new ATOM 528 N GLY A 33 8.072 -4.653 7.678 1.00 0.00 N ATOM 529 CA GLY A 33 7.154 -3.530 7.927 1.00 0.00 C ATOM 530 C GLY A 33 6.097 -3.209 6.897 1.00 0.00 C ATOM 531 O GLY A 33 4.957 -2.968 7.216 1.00 0.00 O ATOM 0 H GLY A 33 8.494 -4.701 6.751 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.646 -3.723 8.872 1.00 0.00 H new ATOM 0 HA3 GLY A 33 7.759 -2.635 8.068 1.00 0.00 H new ATOM 535 N THR A 34 6.502 -3.204 5.671 1.00 0.00 N ATOM 536 CA THR A 34 5.564 -2.908 4.543 1.00 0.00 C ATOM 537 C THR A 34 4.616 -1.723 4.789 1.00 0.00 C ATOM 538 O THR A 34 3.413 -1.768 4.608 1.00 0.00 O ATOM 539 CB THR A 34 4.846 -4.241 4.290 1.00 0.00 C ATOM 540 OG1 THR A 34 4.167 -4.167 3.040 1.00 0.00 O ATOM 541 CG2 THR A 34 3.829 -4.603 5.424 1.00 0.00 C ATOM 0 H THR A 34 7.462 -3.395 5.385 1.00 0.00 H new ATOM 0 HA THR A 34 6.103 -2.560 3.661 1.00 0.00 H new ATOM 0 HB THR A 34 5.599 -5.029 4.277 1.00 0.00 H new ATOM 0 HG1 THR A 34 3.518 -3.434 3.063 1.00 0.00 H new ATOM 0 HG21 THR A 34 3.350 -5.555 5.193 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.357 -4.683 6.374 1.00 0.00 H new ATOM 0 HG23 THR A 34 3.071 -3.823 5.495 1.00 0.00 H new ATOM 549 N CYS A 35 5.271 -0.677 5.201 1.00 0.00 N ATOM 550 CA CYS A 35 4.633 0.603 5.510 1.00 0.00 C ATOM 551 C CYS A 35 3.561 0.568 6.631 1.00 0.00 C ATOM 552 O CYS A 35 3.968 0.211 7.725 1.00 0.00 O ATOM 553 CB CYS A 35 4.107 1.078 4.166 1.00 0.00 C ATOM 554 SG CYS A 35 5.245 1.235 2.769 1.00 0.00 S ATOM 555 OXT CYS A 35 2.412 0.894 6.371 1.00 0.00 O ATOM 0 H CYS A 35 6.282 -0.673 5.339 1.00 0.00 H new ATOM 0 HA CYS A 35 5.347 1.297 5.953 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.314 0.394 3.866 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.645 2.053 4.322 1.00 0.00 H new TER 560 CYS A 35