USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=15 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 Single : A 1 ARG N :NH3+ -159:sc= -0.0108 (180deg=-0.628) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -144:sc= -1.09 (180deg=-2.85!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0909 USER MOD Single : A 16 GLN : amide:sc= -0.0662 X(o=-0.066,f=-0.17) USER MOD Single : A 18 LYS NZ :NH3+ 171:sc=-0.000253 (180deg=-0.123) USER MOD Single : A 19 HIS : no HD1:sc= -2.76! C(o=-2.8!,f=-3.8!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 157:sc= -0.621 (180deg=-1.36) USER MOD Single : A 22 LYS NZ :NH3+ -160:sc= -0.0824 (180deg=-0.558) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -152:sc= -0.0132 (180deg=-1.44) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot -38:sc= 0.219 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.202 0.404 -1.833 1.00 0.00 N ATOM 2 CA ARG A 1 0.992 -1.077 -1.811 1.00 0.00 C ATOM 3 C ARG A 1 2.340 -1.707 -2.184 1.00 0.00 C ATOM 4 O ARG A 1 2.757 -2.711 -1.642 1.00 0.00 O ATOM 5 CB ARG A 1 -0.105 -1.468 -2.847 1.00 0.00 C ATOM 6 CG ARG A 1 -0.997 -2.625 -2.311 1.00 0.00 C ATOM 7 CD ARG A 1 -0.231 -3.953 -2.168 1.00 0.00 C ATOM 8 NE ARG A 1 -1.220 -4.958 -1.668 1.00 0.00 N ATOM 9 CZ ARG A 1 -1.018 -6.230 -1.848 1.00 0.00 C ATOM 10 NH1 ARG A 1 -0.056 -6.815 -1.203 1.00 0.00 N ATOM 11 NH2 ARG A 1 -1.800 -6.862 -2.668 1.00 0.00 N ATOM 0 H1 ARG A 1 0.466 0.867 -1.263 1.00 0.00 H new ATOM 0 H2 ARG A 1 2.138 0.628 -1.438 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.148 0.748 -2.813 1.00 0.00 H new ATOM 0 HA ARG A 1 0.658 -1.425 -0.834 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -0.725 -0.600 -3.069 1.00 0.00 H new ATOM 0 HB3 ARG A 1 0.366 -1.771 -3.782 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -1.408 -2.342 -1.342 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -1.841 -2.769 -2.985 1.00 0.00 H new ATOM 0 HD2 ARG A 1 0.189 -4.264 -3.124 1.00 0.00 H new ATOM 0 HD3 ARG A 1 0.602 -3.848 -1.473 1.00 0.00 H new ATOM 0 HE ARG A 1 -2.060 -4.643 -1.182 1.00 0.00 H new ATOM 0 HH11 ARG A 1 0.530 -6.278 -0.564 1.00 0.00 H new ATOM 0 HH12 ARG A 1 0.114 -7.812 -1.335 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -2.547 -6.361 -3.149 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -1.668 -7.860 -2.831 1.00 0.00 H new ATOM 27 N SER A 2 2.989 -1.079 -3.122 1.00 0.00 N ATOM 28 CA SER A 2 4.322 -1.567 -3.588 1.00 0.00 C ATOM 29 C SER A 2 5.409 -1.299 -2.515 1.00 0.00 C ATOM 30 O SER A 2 6.274 -0.466 -2.705 1.00 0.00 O ATOM 31 CB SER A 2 4.644 -0.837 -4.900 1.00 0.00 C ATOM 32 OG SER A 2 3.460 -1.013 -5.673 1.00 0.00 O ATOM 0 H SER A 2 2.652 -0.239 -3.593 1.00 0.00 H new ATOM 0 HA SER A 2 4.302 -2.644 -3.753 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.861 0.218 -4.731 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.515 -1.266 -5.395 1.00 0.00 H new ATOM 0 HG SER A 2 3.568 -0.574 -6.542 1.00 0.00 H new ATOM 38 N CYS A 3 5.323 -2.011 -1.421 1.00 0.00 N ATOM 39 CA CYS A 3 6.304 -1.863 -0.299 1.00 0.00 C ATOM 40 C CYS A 3 7.415 -2.928 -0.472 1.00 0.00 C ATOM 41 O CYS A 3 7.139 -4.113 -0.478 1.00 0.00 O ATOM 42 CB CYS A 3 5.519 -2.049 1.031 1.00 0.00 C ATOM 43 SG CYS A 3 4.156 -0.899 1.372 1.00 0.00 S ATOM 0 H CYS A 3 4.596 -2.707 -1.253 1.00 0.00 H new ATOM 0 HA CYS A 3 6.782 -0.883 -0.293 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.115 -3.061 1.044 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.231 -1.979 1.854 1.00 0.00 H new ATOM 48 N ILE A 4 8.645 -2.496 -0.614 1.00 0.00 N ATOM 49 CA ILE A 4 9.781 -3.457 -0.791 1.00 0.00 C ATOM 50 C ILE A 4 10.899 -3.060 0.157 1.00 0.00 C ATOM 51 O ILE A 4 10.696 -2.277 1.065 1.00 0.00 O ATOM 52 CB ILE A 4 10.246 -3.416 -2.299 1.00 0.00 C ATOM 53 CG1 ILE A 4 10.779 -1.993 -2.683 1.00 0.00 C ATOM 54 CG2 ILE A 4 9.033 -3.784 -3.192 1.00 0.00 C ATOM 55 CD1 ILE A 4 11.252 -1.954 -4.160 1.00 0.00 C ATOM 0 H ILE A 4 8.913 -1.512 -0.615 1.00 0.00 H new ATOM 0 HA ILE A 4 9.481 -4.478 -0.557 1.00 0.00 H new ATOM 0 HB ILE A 4 11.059 -4.127 -2.447 1.00 0.00 H new ATOM 0 HG12 ILE A 4 9.993 -1.253 -2.530 1.00 0.00 H new ATOM 0 HG13 ILE A 4 11.605 -1.721 -2.026 1.00 0.00 H new ATOM 0 HG21 ILE A 4 9.333 -3.762 -4.240 1.00 0.00 H new ATOM 0 HG22 ILE A 4 8.683 -4.784 -2.936 1.00 0.00 H new ATOM 0 HG23 ILE A 4 8.230 -3.065 -3.029 1.00 0.00 H new ATOM 0 HD11 ILE A 4 11.617 -0.955 -4.399 1.00 0.00 H new ATOM 0 HD12 ILE A 4 12.055 -2.677 -4.304 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.418 -2.202 -4.816 1.00 0.00 H new ATOM 67 N ASP A 5 12.054 -3.617 -0.074 1.00 0.00 N ATOM 68 CA ASP A 5 13.210 -3.299 0.795 1.00 0.00 C ATOM 69 C ASP A 5 14.545 -2.933 0.155 1.00 0.00 C ATOM 70 O ASP A 5 14.882 -3.400 -0.915 1.00 0.00 O ATOM 71 CB ASP A 5 13.444 -4.464 1.647 1.00 0.00 C ATOM 72 CG ASP A 5 14.001 -5.646 0.820 1.00 0.00 C ATOM 73 OD1 ASP A 5 13.264 -6.163 -0.005 1.00 0.00 O ATOM 74 OD2 ASP A 5 15.152 -5.960 1.070 1.00 0.00 O ATOM 0 H ASP A 5 12.243 -4.278 -0.828 1.00 0.00 H new ATOM 0 HA ASP A 5 12.907 -2.381 1.299 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.147 -4.206 2.439 1.00 0.00 H new ATOM 0 HB3 ASP A 5 12.513 -4.759 2.131 1.00 0.00 H new ATOM 79 N THR A 6 15.255 -2.112 0.871 1.00 0.00 N ATOM 80 CA THR A 6 16.606 -1.658 0.406 1.00 0.00 C ATOM 81 C THR A 6 17.578 -2.718 0.981 1.00 0.00 C ATOM 82 O THR A 6 18.608 -3.044 0.429 1.00 0.00 O ATOM 83 CB THR A 6 16.895 -0.273 0.993 1.00 0.00 C ATOM 84 OG1 THR A 6 15.759 0.493 0.617 1.00 0.00 O ATOM 85 CG2 THR A 6 18.085 0.401 0.297 1.00 0.00 C ATOM 0 H THR A 6 14.960 -1.728 1.769 1.00 0.00 H new ATOM 0 HA THR A 6 16.692 -1.574 -0.677 1.00 0.00 H new ATOM 0 HB THR A 6 17.101 -0.345 2.061 1.00 0.00 H new ATOM 0 HG1 THR A 6 15.855 1.408 0.955 1.00 0.00 H new ATOM 0 HG21 THR A 6 18.259 1.381 0.741 1.00 0.00 H new ATOM 0 HG22 THR A 6 18.975 -0.216 0.419 1.00 0.00 H new ATOM 0 HG23 THR A 6 17.867 0.517 -0.765 1.00 0.00 H new ATOM 93 N ILE A 7 17.173 -3.210 2.117 1.00 0.00 N ATOM 94 CA ILE A 7 17.870 -4.253 2.921 1.00 0.00 C ATOM 95 C ILE A 7 16.660 -4.903 3.608 1.00 0.00 C ATOM 96 O ILE A 7 15.711 -4.186 3.859 1.00 0.00 O ATOM 97 CB ILE A 7 18.843 -3.611 3.955 1.00 0.00 C ATOM 98 CG1 ILE A 7 18.133 -2.613 4.856 1.00 0.00 C ATOM 99 CG2 ILE A 7 19.998 -2.897 3.230 1.00 0.00 C ATOM 100 CD1 ILE A 7 17.542 -3.313 6.099 1.00 0.00 C ATOM 0 H ILE A 7 16.307 -2.899 2.556 1.00 0.00 H new ATOM 0 HA ILE A 7 18.498 -4.939 2.352 1.00 0.00 H new ATOM 0 HB ILE A 7 19.232 -4.419 4.574 1.00 0.00 H new ATOM 0 HG12 ILE A 7 18.833 -1.838 5.169 1.00 0.00 H new ATOM 0 HG13 ILE A 7 17.337 -2.118 4.300 1.00 0.00 H new ATOM 0 HG21 ILE A 7 20.670 -2.453 3.965 1.00 0.00 H new ATOM 0 HG22 ILE A 7 20.548 -3.617 2.624 1.00 0.00 H new ATOM 0 HG23 ILE A 7 19.595 -2.114 2.587 1.00 0.00 H new ATOM 0 HD11 ILE A 7 17.040 -2.577 6.727 1.00 0.00 H new ATOM 0 HD12 ILE A 7 16.825 -4.071 5.783 1.00 0.00 H new ATOM 0 HD13 ILE A 7 18.344 -3.786 6.666 1.00 0.00 H new ATOM 112 N PRO A 8 16.634 -6.177 3.909 1.00 0.00 N ATOM 113 CA PRO A 8 15.483 -6.788 4.588 1.00 0.00 C ATOM 114 C PRO A 8 16.009 -6.993 5.993 1.00 0.00 C ATOM 115 O PRO A 8 16.627 -6.161 6.627 1.00 0.00 O ATOM 116 CB PRO A 8 15.304 -8.017 3.746 1.00 0.00 C ATOM 117 CG PRO A 8 16.772 -8.535 3.568 1.00 0.00 C ATOM 118 CD PRO A 8 17.651 -7.234 3.658 1.00 0.00 C ATOM 0 HA PRO A 8 14.524 -6.277 4.678 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.672 -8.756 4.238 1.00 0.00 H new ATOM 0 HB3 PRO A 8 14.838 -7.786 2.788 1.00 0.00 H new ATOM 0 HG2 PRO A 8 17.039 -9.251 4.345 1.00 0.00 H new ATOM 0 HG3 PRO A 8 16.903 -9.040 2.611 1.00 0.00 H new ATOM 0 HD2 PRO A 8 18.383 -7.293 4.464 1.00 0.00 H new ATOM 0 HD3 PRO A 8 18.205 -7.054 2.737 1.00 0.00 H new ATOM 126 N LYS A 9 15.728 -8.184 6.383 1.00 0.00 N ATOM 127 CA LYS A 9 16.087 -8.777 7.686 1.00 0.00 C ATOM 128 C LYS A 9 17.528 -8.364 8.101 1.00 0.00 C ATOM 129 O LYS A 9 17.880 -8.301 9.262 1.00 0.00 O ATOM 130 CB LYS A 9 15.995 -10.246 7.462 1.00 0.00 C ATOM 131 CG LYS A 9 16.176 -11.041 8.784 1.00 0.00 C ATOM 132 CD LYS A 9 14.946 -11.914 9.159 1.00 0.00 C ATOM 133 CE LYS A 9 14.704 -13.064 8.152 1.00 0.00 C ATOM 134 NZ LYS A 9 13.939 -12.592 6.958 1.00 0.00 N ATOM 0 H LYS A 9 15.212 -8.834 5.790 1.00 0.00 H new ATOM 0 HA LYS A 9 15.434 -8.441 8.492 1.00 0.00 H new ATOM 0 HB2 LYS A 9 15.027 -10.487 7.022 1.00 0.00 H new ATOM 0 HB3 LYS A 9 16.757 -10.553 6.745 1.00 0.00 H new ATOM 0 HG2 LYS A 9 17.053 -11.683 8.695 1.00 0.00 H new ATOM 0 HG3 LYS A 9 16.375 -10.340 9.595 1.00 0.00 H new ATOM 0 HD2 LYS A 9 15.092 -12.333 10.155 1.00 0.00 H new ATOM 0 HD3 LYS A 9 14.058 -11.284 9.205 1.00 0.00 H new ATOM 0 HE2 LYS A 9 15.661 -13.477 7.833 1.00 0.00 H new ATOM 0 HE3 LYS A 9 14.156 -13.869 8.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 13.293 -13.342 6.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 13.390 -11.746 7.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 14.602 -12.359 6.191 1.00 0.00 H new ATOM 148 N SER A 10 18.322 -8.088 7.101 1.00 0.00 N ATOM 149 CA SER A 10 19.748 -7.688 7.354 1.00 0.00 C ATOM 150 C SER A 10 19.893 -6.683 8.493 1.00 0.00 C ATOM 151 O SER A 10 20.737 -6.822 9.357 1.00 0.00 O ATOM 152 CB SER A 10 20.335 -7.093 6.052 1.00 0.00 C ATOM 153 OG SER A 10 21.697 -6.812 6.344 1.00 0.00 O ATOM 0 H SER A 10 18.050 -8.121 6.118 1.00 0.00 H new ATOM 0 HA SER A 10 20.294 -8.582 7.657 1.00 0.00 H new ATOM 0 HB2 SER A 10 20.248 -7.797 5.225 1.00 0.00 H new ATOM 0 HB3 SER A 10 19.802 -6.189 5.758 1.00 0.00 H new ATOM 0 HG SER A 10 22.130 -6.431 5.552 1.00 0.00 H new ATOM 159 N ARG A 11 19.055 -5.691 8.458 1.00 0.00 N ATOM 160 CA ARG A 11 19.119 -4.660 9.523 1.00 0.00 C ATOM 161 C ARG A 11 17.688 -4.545 9.997 1.00 0.00 C ATOM 162 O ARG A 11 17.209 -3.478 10.320 1.00 0.00 O ATOM 163 CB ARG A 11 19.636 -3.360 8.898 1.00 0.00 C ATOM 164 CG ARG A 11 20.889 -3.679 8.032 1.00 0.00 C ATOM 165 CD ARG A 11 21.275 -2.476 7.187 1.00 0.00 C ATOM 166 NE ARG A 11 21.845 -1.435 8.102 1.00 0.00 N ATOM 167 CZ ARG A 11 22.923 -0.796 7.762 1.00 0.00 C ATOM 168 NH1 ARG A 11 24.022 -1.473 7.644 1.00 0.00 N ATOM 169 NH2 ARG A 11 22.837 0.480 7.558 1.00 0.00 N ATOM 0 H ARG A 11 18.337 -5.550 7.748 1.00 0.00 H new ATOM 0 HA ARG A 11 19.786 -4.895 10.353 1.00 0.00 H new ATOM 0 HB2 ARG A 11 18.860 -2.903 8.284 1.00 0.00 H new ATOM 0 HB3 ARG A 11 19.890 -2.642 9.678 1.00 0.00 H new ATOM 0 HG2 ARG A 11 21.722 -3.960 8.677 1.00 0.00 H new ATOM 0 HG3 ARG A 11 20.684 -4.533 7.386 1.00 0.00 H new ATOM 0 HD2 ARG A 11 22.006 -2.760 6.430 1.00 0.00 H new ATOM 0 HD3 ARG A 11 20.405 -2.085 6.659 1.00 0.00 H new ATOM 0 HE ARG A 11 21.387 -1.229 8.990 1.00 0.00 H new ATOM 0 HH11 ARG A 11 24.023 -2.478 7.817 1.00 0.00 H new ATOM 0 HH12 ARG A 11 24.886 -1.000 7.378 1.00 0.00 H new ATOM 0 HH21 ARG A 11 21.940 0.954 7.666 1.00 0.00 H new ATOM 0 HH22 ARG A 11 23.666 1.011 7.290 1.00 0.00 H new ATOM 183 N CYS A 12 17.062 -5.687 10.017 1.00 0.00 N ATOM 184 CA CYS A 12 15.658 -5.802 10.442 1.00 0.00 C ATOM 185 C CYS A 12 15.449 -7.114 11.163 1.00 0.00 C ATOM 186 O CYS A 12 15.687 -8.176 10.628 1.00 0.00 O ATOM 187 CB CYS A 12 14.770 -5.791 9.281 1.00 0.00 C ATOM 188 SG CYS A 12 13.959 -4.212 8.916 1.00 0.00 S ATOM 0 H CYS A 12 17.490 -6.572 9.745 1.00 0.00 H new ATOM 0 HA CYS A 12 15.433 -4.959 11.095 1.00 0.00 H new ATOM 0 HB2 CYS A 12 15.345 -6.092 8.406 1.00 0.00 H new ATOM 0 HB3 CYS A 12 13.999 -6.547 9.431 1.00 0.00 H new ATOM 193 N THR A 13 14.994 -7.021 12.363 1.00 0.00 N ATOM 194 CA THR A 13 14.750 -8.237 13.175 1.00 0.00 C ATOM 195 C THR A 13 13.497 -7.883 13.941 1.00 0.00 C ATOM 196 O THR A 13 13.103 -6.741 13.884 1.00 0.00 O ATOM 197 CB THR A 13 16.007 -8.419 14.033 1.00 0.00 C ATOM 198 OG1 THR A 13 16.043 -7.290 14.907 1.00 0.00 O ATOM 199 CG2 THR A 13 17.238 -8.214 13.120 1.00 0.00 C ATOM 0 H THR A 13 14.775 -6.141 12.831 1.00 0.00 H new ATOM 0 HA THR A 13 14.594 -9.180 12.652 1.00 0.00 H new ATOM 0 HB THR A 13 16.006 -9.387 14.533 1.00 0.00 H new ATOM 0 HG1 THR A 13 16.830 -7.350 15.487 1.00 0.00 H new ATOM 0 HG21 THR A 13 18.149 -8.338 13.705 1.00 0.00 H new ATOM 0 HG22 THR A 13 17.221 -8.949 12.315 1.00 0.00 H new ATOM 0 HG23 THR A 13 17.213 -7.210 12.695 1.00 0.00 H new ATOM 207 N ALA A 14 12.866 -8.767 14.655 1.00 0.00 N ATOM 208 CA ALA A 14 11.625 -8.323 15.372 1.00 0.00 C ATOM 209 C ALA A 14 11.856 -7.114 16.272 1.00 0.00 C ATOM 210 O ALA A 14 10.915 -6.544 16.785 1.00 0.00 O ATOM 211 CB ALA A 14 11.082 -9.500 16.205 1.00 0.00 C ATOM 0 H ALA A 14 13.135 -9.743 14.777 1.00 0.00 H new ATOM 0 HA ALA A 14 10.901 -8.015 14.617 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.179 -9.188 16.731 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.847 -10.335 15.545 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.835 -9.811 16.930 1.00 0.00 H new ATOM 217 N PHE A 15 13.096 -6.749 16.444 1.00 0.00 N ATOM 218 CA PHE A 15 13.425 -5.578 17.292 1.00 0.00 C ATOM 219 C PHE A 15 13.519 -4.414 16.292 1.00 0.00 C ATOM 220 O PHE A 15 12.810 -3.435 16.408 1.00 0.00 O ATOM 221 CB PHE A 15 14.772 -5.867 18.009 1.00 0.00 C ATOM 222 CG PHE A 15 15.125 -4.752 19.009 1.00 0.00 C ATOM 223 CD1 PHE A 15 15.779 -3.611 18.588 1.00 0.00 C ATOM 224 CD2 PHE A 15 14.795 -4.880 20.346 1.00 0.00 C ATOM 225 CE1 PHE A 15 16.099 -2.616 19.488 1.00 0.00 C ATOM 226 CE2 PHE A 15 15.115 -3.884 21.249 1.00 0.00 C ATOM 227 CZ PHE A 15 15.768 -2.751 20.817 1.00 0.00 C ATOM 0 H PHE A 15 13.900 -7.219 16.028 1.00 0.00 H new ATOM 0 HA PHE A 15 12.699 -5.353 18.073 1.00 0.00 H new ATOM 0 HB2 PHE A 15 14.710 -6.821 18.532 1.00 0.00 H new ATOM 0 HB3 PHE A 15 15.567 -5.960 17.269 1.00 0.00 H new ATOM 0 HD1 PHE A 15 16.042 -3.497 17.547 1.00 0.00 H new ATOM 0 HD2 PHE A 15 14.282 -5.767 20.688 1.00 0.00 H new ATOM 0 HE1 PHE A 15 16.611 -1.728 19.149 1.00 0.00 H new ATOM 0 HE2 PHE A 15 14.854 -3.994 22.291 1.00 0.00 H new ATOM 0 HZ PHE A 15 16.020 -1.970 21.520 1.00 0.00 H new ATOM 237 N GLN A 16 14.362 -4.539 15.299 1.00 0.00 N ATOM 238 CA GLN A 16 14.479 -3.407 14.310 1.00 0.00 C ATOM 239 C GLN A 16 13.246 -3.252 13.399 1.00 0.00 C ATOM 240 O GLN A 16 13.031 -2.208 12.812 1.00 0.00 O ATOM 241 CB GLN A 16 15.734 -3.628 13.424 1.00 0.00 C ATOM 242 CG GLN A 16 16.990 -3.602 14.298 1.00 0.00 C ATOM 243 CD GLN A 16 18.255 -3.398 13.437 1.00 0.00 C ATOM 244 OE1 GLN A 16 18.706 -2.299 13.184 1.00 0.00 O ATOM 245 NE2 GLN A 16 18.876 -4.435 12.957 1.00 0.00 N ATOM 0 H GLN A 16 14.961 -5.347 15.126 1.00 0.00 H new ATOM 0 HA GLN A 16 14.559 -2.491 14.895 1.00 0.00 H new ATOM 0 HB2 GLN A 16 15.661 -4.583 12.903 1.00 0.00 H new ATOM 0 HB3 GLN A 16 15.794 -2.852 12.660 1.00 0.00 H new ATOM 0 HG2 GLN A 16 16.911 -2.800 15.032 1.00 0.00 H new ATOM 0 HG3 GLN A 16 17.070 -4.536 14.854 1.00 0.00 H new ATOM 0 HE21 GLN A 16 18.526 -5.373 13.149 1.00 0.00 H new ATOM 0 HE22 GLN A 16 19.713 -4.310 12.388 1.00 0.00 H new ATOM 254 N CYS A 17 12.468 -4.294 13.327 1.00 0.00 N ATOM 255 CA CYS A 17 11.234 -4.317 12.478 1.00 0.00 C ATOM 256 C CYS A 17 9.981 -3.804 13.187 1.00 0.00 C ATOM 257 O CYS A 17 9.100 -3.284 12.536 1.00 0.00 O ATOM 258 CB CYS A 17 11.004 -5.774 11.994 1.00 0.00 C ATOM 259 SG CYS A 17 12.386 -6.521 11.094 1.00 0.00 S ATOM 0 H CYS A 17 12.638 -5.161 13.837 1.00 0.00 H new ATOM 0 HA CYS A 17 11.401 -3.635 11.644 1.00 0.00 H new ATOM 0 HB2 CYS A 17 10.779 -6.395 12.861 1.00 0.00 H new ATOM 0 HB3 CYS A 17 10.123 -5.791 11.352 1.00 0.00 H new ATOM 264 N LYS A 18 9.917 -3.959 14.484 1.00 0.00 N ATOM 265 CA LYS A 18 8.729 -3.486 15.251 1.00 0.00 C ATOM 266 C LYS A 18 9.022 -2.187 16.013 1.00 0.00 C ATOM 267 O LYS A 18 8.130 -1.428 16.336 1.00 0.00 O ATOM 268 CB LYS A 18 8.346 -4.617 16.203 1.00 0.00 C ATOM 269 CG LYS A 18 7.644 -5.757 15.403 1.00 0.00 C ATOM 270 CD LYS A 18 7.536 -7.053 16.259 1.00 0.00 C ATOM 271 CE LYS A 18 6.691 -6.855 17.545 1.00 0.00 C ATOM 272 NZ LYS A 18 5.298 -6.455 17.186 1.00 0.00 N ATOM 0 H LYS A 18 10.645 -4.397 15.049 1.00 0.00 H new ATOM 0 HA LYS A 18 7.907 -3.250 14.575 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.235 -5.003 16.702 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.681 -4.242 16.981 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.648 -5.433 15.099 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.204 -5.965 14.491 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.092 -7.845 15.656 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.537 -7.385 16.535 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.675 -7.778 18.125 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.146 -6.091 18.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.701 -6.473 18.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.304 -5.494 16.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.917 -7.119 16.482 1.00 0.00 H new ATOM 286 N HIS A 19 10.274 -1.964 16.314 1.00 0.00 N ATOM 287 CA HIS A 19 10.676 -0.741 17.041 1.00 0.00 C ATOM 288 C HIS A 19 11.048 0.422 16.123 1.00 0.00 C ATOM 289 O HIS A 19 10.532 1.509 16.298 1.00 0.00 O ATOM 290 CB HIS A 19 11.851 -1.097 17.915 1.00 0.00 C ATOM 291 CG HIS A 19 11.552 -2.249 18.787 1.00 0.00 C ATOM 292 ND1 HIS A 19 10.429 -2.838 18.783 1.00 0.00 N ATOM 293 CD2 HIS A 19 12.323 -2.914 19.710 1.00 0.00 C ATOM 294 CE1 HIS A 19 10.481 -3.791 19.622 1.00 0.00 C ATOM 295 NE2 HIS A 19 11.629 -3.900 20.237 1.00 0.00 N ATOM 0 H HIS A 19 11.042 -2.593 16.080 1.00 0.00 H new ATOM 0 HA HIS A 19 9.822 -0.397 17.624 1.00 0.00 H new ATOM 0 HB2 HIS A 19 12.713 -1.328 17.290 1.00 0.00 H new ATOM 0 HB3 HIS A 19 12.123 -0.237 18.528 1.00 0.00 H new ATOM 0 HD2 HIS A 19 13.343 -2.665 19.964 1.00 0.00 H new ATOM 0 HE1 HIS A 19 9.649 -4.453 19.810 1.00 0.00 H new ATOM 0 HE2 HIS A 19 11.914 -4.577 20.945 1.00 0.00 H new ATOM 303 N SER A 20 11.910 0.219 15.161 1.00 0.00 N ATOM 304 CA SER A 20 12.255 1.371 14.298 1.00 0.00 C ATOM 305 C SER A 20 11.166 1.515 13.242 1.00 0.00 C ATOM 306 O SER A 20 11.251 0.898 12.202 1.00 0.00 O ATOM 307 CB SER A 20 13.637 1.073 13.698 1.00 0.00 C ATOM 308 OG SER A 20 14.495 1.030 14.830 1.00 0.00 O ATOM 0 H SER A 20 12.372 -0.664 14.945 1.00 0.00 H new ATOM 0 HA SER A 20 12.307 2.317 14.837 1.00 0.00 H new ATOM 0 HB2 SER A 20 13.642 0.128 13.156 1.00 0.00 H new ATOM 0 HB3 SER A 20 13.943 1.846 12.993 1.00 0.00 H new ATOM 0 HG SER A 20 15.411 0.841 14.539 1.00 0.00 H new ATOM 314 N MET A 21 10.150 2.299 13.489 1.00 0.00 N ATOM 315 CA MET A 21 9.089 2.445 12.453 1.00 0.00 C ATOM 316 C MET A 21 9.708 2.700 11.089 1.00 0.00 C ATOM 317 O MET A 21 9.380 1.977 10.183 1.00 0.00 O ATOM 318 CB MET A 21 8.129 3.614 12.862 1.00 0.00 C ATOM 319 CG MET A 21 8.855 4.936 13.236 1.00 0.00 C ATOM 320 SD MET A 21 9.951 4.925 14.680 1.00 0.00 S ATOM 321 CE MET A 21 11.567 5.161 13.899 1.00 0.00 C ATOM 0 H MET A 21 10.010 2.834 14.346 1.00 0.00 H new ATOM 0 HA MET A 21 8.515 1.521 12.387 1.00 0.00 H new ATOM 0 HB2 MET A 21 7.443 3.810 12.038 1.00 0.00 H new ATOM 0 HB3 MET A 21 7.525 3.292 13.710 1.00 0.00 H new ATOM 0 HG2 MET A 21 9.442 5.250 12.373 1.00 0.00 H new ATOM 0 HG3 MET A 21 8.095 5.700 13.399 1.00 0.00 H new ATOM 0 HE1 MET A 21 12.265 5.576 14.626 1.00 0.00 H new ATOM 0 HE2 MET A 21 11.942 4.202 13.542 1.00 0.00 H new ATOM 0 HE3 MET A 21 11.468 5.848 13.058 1.00 0.00 H new ATOM 331 N LYS A 22 10.576 3.660 10.933 1.00 0.00 N ATOM 332 CA LYS A 22 11.181 3.907 9.582 1.00 0.00 C ATOM 333 C LYS A 22 11.847 2.647 8.989 1.00 0.00 C ATOM 334 O LYS A 22 12.065 2.536 7.800 1.00 0.00 O ATOM 335 CB LYS A 22 12.177 5.069 9.776 1.00 0.00 C ATOM 336 CG LYS A 22 12.742 5.565 8.427 1.00 0.00 C ATOM 337 CD LYS A 22 13.585 6.850 8.640 1.00 0.00 C ATOM 338 CE LYS A 22 12.690 8.033 9.070 1.00 0.00 C ATOM 339 NZ LYS A 22 11.649 8.292 8.032 1.00 0.00 N ATOM 0 H LYS A 22 10.895 4.284 11.674 1.00 0.00 H new ATOM 0 HA LYS A 22 10.414 4.166 8.852 1.00 0.00 H new ATOM 0 HB2 LYS A 22 11.680 5.893 10.288 1.00 0.00 H new ATOM 0 HB3 LYS A 22 12.997 4.743 10.417 1.00 0.00 H new ATOM 0 HG2 LYS A 22 13.358 4.788 7.974 1.00 0.00 H new ATOM 0 HG3 LYS A 22 11.925 5.768 7.735 1.00 0.00 H new ATOM 0 HD2 LYS A 22 14.345 6.669 9.400 1.00 0.00 H new ATOM 0 HD3 LYS A 22 14.110 7.102 7.718 1.00 0.00 H new ATOM 0 HE2 LYS A 22 12.215 7.811 10.025 1.00 0.00 H new ATOM 0 HE3 LYS A 22 13.299 8.925 9.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.281 9.258 8.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 12.069 8.188 7.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.871 7.610 8.143 1.00 0.00 H new ATOM 353 N TYR A 23 12.160 1.700 9.818 1.00 0.00 N ATOM 354 CA TYR A 23 12.803 0.467 9.305 1.00 0.00 C ATOM 355 C TYR A 23 11.734 -0.362 8.635 1.00 0.00 C ATOM 356 O TYR A 23 11.908 -0.797 7.515 1.00 0.00 O ATOM 357 CB TYR A 23 13.439 -0.289 10.488 1.00 0.00 C ATOM 358 CG TYR A 23 14.882 0.180 10.689 1.00 0.00 C ATOM 359 CD1 TYR A 23 15.225 1.520 10.684 1.00 0.00 C ATOM 360 CD2 TYR A 23 15.866 -0.764 10.876 1.00 0.00 C ATOM 361 CE1 TYR A 23 16.537 1.899 10.866 1.00 0.00 C ATOM 362 CE2 TYR A 23 17.174 -0.388 11.056 1.00 0.00 C ATOM 363 CZ TYR A 23 17.513 0.948 11.050 1.00 0.00 C ATOM 364 OH TYR A 23 18.818 1.349 11.215 1.00 0.00 O ATOM 0 H TYR A 23 12.000 1.725 10.825 1.00 0.00 H new ATOM 0 HA TYR A 23 13.589 0.691 8.583 1.00 0.00 H new ATOM 0 HB2 TYR A 23 12.861 -0.115 11.395 1.00 0.00 H new ATOM 0 HB3 TYR A 23 13.419 -1.362 10.298 1.00 0.00 H new ATOM 0 HD1 TYR A 23 14.463 2.271 10.537 1.00 0.00 H new ATOM 0 HD2 TYR A 23 15.606 -1.812 10.881 1.00 0.00 H new ATOM 0 HE1 TYR A 23 16.800 2.947 10.864 1.00 0.00 H new ATOM 0 HE2 TYR A 23 17.937 -1.138 11.202 1.00 0.00 H new ATOM 0 HH TYR A 23 19.389 0.562 11.335 1.00 0.00 H new ATOM 374 N ARG A 24 10.654 -0.543 9.329 1.00 0.00 N ATOM 375 CA ARG A 24 9.542 -1.351 8.764 1.00 0.00 C ATOM 376 C ARG A 24 8.865 -0.515 7.633 1.00 0.00 C ATOM 377 O ARG A 24 8.505 -1.026 6.589 1.00 0.00 O ATOM 378 CB ARG A 24 8.588 -1.660 9.989 1.00 0.00 C ATOM 379 CG ARG A 24 7.509 -0.573 10.270 1.00 0.00 C ATOM 380 CD ARG A 24 6.117 -0.997 9.758 1.00 0.00 C ATOM 381 NE ARG A 24 5.255 -0.955 10.960 1.00 0.00 N ATOM 382 CZ ARG A 24 4.653 0.129 11.337 1.00 0.00 C ATOM 383 NH1 ARG A 24 3.819 0.733 10.550 1.00 0.00 N ATOM 384 NH2 ARG A 24 4.949 0.536 12.528 1.00 0.00 N ATOM 0 H ARG A 24 10.490 -0.168 10.263 1.00 0.00 H new ATOM 0 HA ARG A 24 9.849 -2.292 8.307 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.087 -2.611 9.809 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.198 -1.785 10.883 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.458 -0.381 11.342 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.802 0.362 9.792 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.754 -0.319 8.985 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.141 -1.995 9.321 1.00 0.00 H new ATOM 0 HE ARG A 24 5.131 -1.806 11.509 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.630 0.356 9.621 1.00 0.00 H new ATOM 0 HH12 ARG A 24 3.352 1.585 10.859 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.614 0.011 13.096 1.00 0.00 H new ATOM 0 HH22 ARG A 24 4.518 1.382 12.900 1.00 0.00 H new ATOM 398 N LEU A 25 8.725 0.756 7.903 1.00 0.00 N ATOM 399 CA LEU A 25 8.109 1.762 6.996 1.00 0.00 C ATOM 400 C LEU A 25 9.048 2.346 5.939 1.00 0.00 C ATOM 401 O LEU A 25 8.635 3.220 5.202 1.00 0.00 O ATOM 402 CB LEU A 25 7.559 2.891 7.879 1.00 0.00 C ATOM 403 CG LEU A 25 6.099 2.641 8.340 1.00 0.00 C ATOM 404 CD1 LEU A 25 5.913 3.275 9.735 1.00 0.00 C ATOM 405 CD2 LEU A 25 5.122 3.359 7.378 1.00 0.00 C ATOM 0 H LEU A 25 9.039 1.161 8.785 1.00 0.00 H new ATOM 0 HA LEU A 25 7.334 1.251 6.424 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.197 3.003 8.756 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.605 3.831 7.329 1.00 0.00 H new ATOM 0 HG LEU A 25 5.903 1.569 8.355 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.891 3.110 10.077 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.609 2.818 10.438 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.107 4.346 9.677 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.096 3.183 7.703 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.326 4.430 7.385 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.255 2.971 6.368 1.00 0.00 H new ATOM 417 N SER A 26 10.275 1.899 5.885 1.00 0.00 N ATOM 418 CA SER A 26 11.186 2.476 4.837 1.00 0.00 C ATOM 419 C SER A 26 12.189 1.447 4.290 1.00 0.00 C ATOM 420 O SER A 26 12.226 1.199 3.100 1.00 0.00 O ATOM 421 CB SER A 26 11.964 3.677 5.434 1.00 0.00 C ATOM 422 OG SER A 26 12.273 4.527 4.336 1.00 0.00 O ATOM 0 H SER A 26 10.680 1.187 6.493 1.00 0.00 H new ATOM 0 HA SER A 26 10.558 2.795 4.005 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.363 4.201 6.177 1.00 0.00 H new ATOM 0 HB3 SER A 26 12.872 3.343 5.937 1.00 0.00 H new ATOM 0 HG SER A 26 12.767 5.310 4.657 1.00 0.00 H new ATOM 428 N PHE A 27 12.986 0.858 5.144 1.00 0.00 N ATOM 429 CA PHE A 27 13.985 -0.145 4.635 1.00 0.00 C ATOM 430 C PHE A 27 13.480 -1.541 4.316 1.00 0.00 C ATOM 431 O PHE A 27 13.828 -2.067 3.281 1.00 0.00 O ATOM 432 CB PHE A 27 15.128 -0.333 5.642 1.00 0.00 C ATOM 433 CG PHE A 27 15.796 1.019 5.951 1.00 0.00 C ATOM 434 CD1 PHE A 27 16.175 1.867 4.924 1.00 0.00 C ATOM 435 CD2 PHE A 27 16.022 1.411 7.259 1.00 0.00 C ATOM 436 CE1 PHE A 27 16.762 3.083 5.196 1.00 0.00 C ATOM 437 CE2 PHE A 27 16.610 2.631 7.529 1.00 0.00 C ATOM 438 CZ PHE A 27 16.981 3.468 6.498 1.00 0.00 C ATOM 0 H PHE A 27 12.995 1.019 6.151 1.00 0.00 H new ATOM 0 HA PHE A 27 14.288 0.307 3.691 1.00 0.00 H new ATOM 0 HB2 PHE A 27 14.743 -0.774 6.561 1.00 0.00 H new ATOM 0 HB3 PHE A 27 15.866 -1.027 5.240 1.00 0.00 H new ATOM 0 HD1 PHE A 27 16.009 1.572 3.899 1.00 0.00 H new ATOM 0 HD2 PHE A 27 15.737 0.760 8.072 1.00 0.00 H new ATOM 0 HE1 PHE A 27 17.051 3.735 4.385 1.00 0.00 H new ATOM 0 HE2 PHE A 27 16.780 2.931 8.552 1.00 0.00 H new ATOM 0 HZ PHE A 27 17.441 4.421 6.712 1.00 0.00 H new ATOM 448 N CYS A 28 12.705 -2.084 5.209 1.00 0.00 N ATOM 449 CA CYS A 28 12.119 -3.442 5.086 1.00 0.00 C ATOM 450 C CYS A 28 10.630 -3.511 4.796 1.00 0.00 C ATOM 451 O CYS A 28 9.928 -4.403 5.254 1.00 0.00 O ATOM 452 CB CYS A 28 12.394 -4.073 6.351 1.00 0.00 C ATOM 453 SG CYS A 28 14.107 -3.957 6.919 1.00 0.00 S ATOM 0 H CYS A 28 12.440 -1.608 6.071 1.00 0.00 H new ATOM 0 HA CYS A 28 12.564 -3.928 4.218 1.00 0.00 H new ATOM 0 HB2 CYS A 28 11.747 -3.629 7.108 1.00 0.00 H new ATOM 0 HB3 CYS A 28 12.123 -5.126 6.279 1.00 0.00 H new ATOM 458 N ARG A 29 10.176 -2.576 4.031 1.00 0.00 N ATOM 459 CA ARG A 29 8.730 -2.539 3.677 1.00 0.00 C ATOM 460 C ARG A 29 8.378 -3.873 3.003 1.00 0.00 C ATOM 461 O ARG A 29 7.239 -4.249 2.870 1.00 0.00 O ATOM 462 CB ARG A 29 8.518 -1.329 2.748 1.00 0.00 C ATOM 463 CG ARG A 29 9.531 -0.196 3.064 1.00 0.00 C ATOM 464 CD ARG A 29 9.127 1.042 2.311 1.00 0.00 C ATOM 465 NE ARG A 29 7.841 1.472 2.915 1.00 0.00 N ATOM 466 CZ ARG A 29 7.157 2.412 2.352 1.00 0.00 C ATOM 467 NH1 ARG A 29 6.716 2.187 1.155 1.00 0.00 N ATOM 468 NH2 ARG A 29 6.965 3.498 3.030 1.00 0.00 N ATOM 0 H ARG A 29 10.741 -1.828 3.629 1.00 0.00 H new ATOM 0 HA ARG A 29 8.079 -2.423 4.544 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.629 -1.641 1.709 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.501 -0.954 2.861 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.551 0.004 4.135 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.538 -0.500 2.778 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.884 1.821 2.403 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.011 0.834 1.247 1.00 0.00 H new ATOM 0 HE ARG A 29 7.500 1.029 3.768 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.914 1.297 0.698 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.171 2.900 0.670 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.348 3.586 3.971 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.430 4.265 2.623 1.00 0.00 H new ATOM 482 N LYS A 30 9.379 -4.589 2.587 1.00 0.00 N ATOM 483 CA LYS A 30 9.127 -5.892 1.930 1.00 0.00 C ATOM 484 C LYS A 30 8.352 -6.824 2.858 1.00 0.00 C ATOM 485 O LYS A 30 7.591 -7.634 2.363 1.00 0.00 O ATOM 486 CB LYS A 30 10.485 -6.501 1.541 1.00 0.00 C ATOM 487 CG LYS A 30 11.453 -6.590 2.762 1.00 0.00 C ATOM 488 CD LYS A 30 11.317 -7.866 3.567 1.00 0.00 C ATOM 489 CE LYS A 30 11.792 -9.078 2.756 1.00 0.00 C ATOM 490 NZ LYS A 30 11.790 -10.282 3.635 1.00 0.00 N ATOM 0 H LYS A 30 10.361 -4.327 2.674 1.00 0.00 H new ATOM 0 HA LYS A 30 8.518 -5.751 1.037 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.331 -7.497 1.126 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.943 -5.897 0.758 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.479 -6.506 2.405 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.273 -5.738 3.418 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.900 -7.786 4.484 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.277 -8.006 3.862 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.138 -9.237 1.899 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.793 -8.900 2.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.508 -10.956 3.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.007 -9.999 4.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.853 -10.732 3.605 1.00 0.00 H new ATOM 504 N THR A 31 8.538 -6.719 4.159 1.00 0.00 N ATOM 505 CA THR A 31 7.744 -7.669 5.016 1.00 0.00 C ATOM 506 C THR A 31 7.909 -7.400 6.483 1.00 0.00 C ATOM 507 O THR A 31 7.010 -7.679 7.250 1.00 0.00 O ATOM 508 CB THR A 31 8.178 -9.158 4.724 1.00 0.00 C ATOM 509 OG1 THR A 31 7.123 -10.002 5.179 1.00 0.00 O ATOM 510 CG2 THR A 31 9.327 -9.688 5.616 1.00 0.00 C ATOM 0 H THR A 31 9.158 -6.067 4.639 1.00 0.00 H new ATOM 0 HA THR A 31 6.696 -7.516 4.759 1.00 0.00 H new ATOM 0 HB THR A 31 8.445 -9.167 3.667 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.358 -10.939 5.012 1.00 0.00 H new ATOM 0 HG21 THR A 31 9.555 -10.718 5.342 1.00 0.00 H new ATOM 0 HG22 THR A 31 10.213 -9.070 5.473 1.00 0.00 H new ATOM 0 HG23 THR A 31 9.023 -9.650 6.662 1.00 0.00 H new ATOM 518 N CYS A 32 9.045 -6.876 6.859 1.00 0.00 N ATOM 519 CA CYS A 32 9.212 -6.614 8.321 1.00 0.00 C ATOM 520 C CYS A 32 8.284 -5.499 8.688 1.00 0.00 C ATOM 521 O CYS A 32 7.812 -5.430 9.808 1.00 0.00 O ATOM 522 CB CYS A 32 10.636 -6.201 8.626 1.00 0.00 C ATOM 523 SG CYS A 32 11.635 -7.454 9.464 1.00 0.00 S ATOM 0 H CYS A 32 9.829 -6.628 6.255 1.00 0.00 H new ATOM 0 HA CYS A 32 8.988 -7.516 8.890 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.128 -5.932 7.691 1.00 0.00 H new ATOM 0 HB3 CYS A 32 10.613 -5.304 9.244 1.00 0.00 H new ATOM 528 N GLY A 33 8.068 -4.674 7.701 1.00 0.00 N ATOM 529 CA GLY A 33 7.176 -3.535 7.952 1.00 0.00 C ATOM 530 C GLY A 33 6.042 -3.305 7.008 1.00 0.00 C ATOM 531 O GLY A 33 4.933 -3.066 7.431 1.00 0.00 O ATOM 0 H GLY A 33 8.462 -4.743 6.763 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.758 -3.653 8.952 1.00 0.00 H new ATOM 0 HA3 GLY A 33 7.786 -2.632 7.966 1.00 0.00 H new ATOM 535 N THR A 34 6.367 -3.383 5.756 1.00 0.00 N ATOM 536 CA THR A 34 5.366 -3.186 4.677 1.00 0.00 C ATOM 537 C THR A 34 4.427 -2.005 4.884 1.00 0.00 C ATOM 538 O THR A 34 3.217 -2.109 4.810 1.00 0.00 O ATOM 539 CB THR A 34 4.698 -4.582 4.571 1.00 0.00 C ATOM 540 OG1 THR A 34 3.762 -4.607 3.498 1.00 0.00 O ATOM 541 CG2 THR A 34 3.904 -5.030 5.831 1.00 0.00 C ATOM 0 H THR A 34 7.311 -3.581 5.424 1.00 0.00 H new ATOM 0 HA THR A 34 5.811 -2.879 3.730 1.00 0.00 H new ATOM 0 HB THR A 34 5.539 -5.260 4.428 1.00 0.00 H new ATOM 0 HG1 THR A 34 3.285 -3.752 3.460 1.00 0.00 H new ATOM 0 HG21 THR A 34 3.475 -6.017 5.659 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.575 -5.071 6.689 1.00 0.00 H new ATOM 0 HG23 THR A 34 3.104 -4.317 6.030 1.00 0.00 H new ATOM 549 N CYS A 35 5.118 -0.918 5.116 1.00 0.00 N ATOM 550 CA CYS A 35 4.557 0.416 5.355 1.00 0.00 C ATOM 551 C CYS A 35 3.585 0.592 6.558 1.00 0.00 C ATOM 552 O CYS A 35 2.550 1.207 6.354 1.00 0.00 O ATOM 553 CB CYS A 35 3.937 0.782 4.009 1.00 0.00 C ATOM 554 SG CYS A 35 4.902 0.617 2.482 1.00 0.00 S ATOM 555 OXT CYS A 35 3.923 0.113 7.630 1.00 0.00 O ATOM 0 H CYS A 35 6.137 -0.924 5.148 1.00 0.00 H new ATOM 0 HA CYS A 35 5.345 1.093 5.686 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.040 0.174 3.891 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.612 1.820 4.075 1.00 0.00 H new TER 560 CYS A 35