USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 176 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 CYS N :NH3+ -118:sc= 0.122 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.112) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -146:sc= -0.314 (180deg=-1.97!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.0433! USER MOD Single : A 19 SER OG : rot 180:sc= -0.177 USER MOD Single : A 22 SER OG : rot -150:sc= -1.73! USER MOD Single : A 24 LYS NZ :NH3+ -131:sc= -1.31! (180deg=-2.62!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 11.391 1.878 -4.281 1.00 0.00 N ATOM 2 CA CYS A 1 10.326 1.774 -3.243 1.00 0.00 C ATOM 3 C CYS A 1 9.415 3.001 -3.321 1.00 0.00 C ATOM 4 O CYS A 1 9.669 3.931 -4.061 1.00 0.00 O ATOM 5 CB CYS A 1 10.968 1.682 -1.856 1.00 0.00 C ATOM 6 SG CYS A 1 11.552 3.311 -1.323 1.00 0.00 S ATOM 0 H1 CYS A 1 11.304 1.085 -4.949 1.00 0.00 H new ATOM 0 H2 CYS A 1 11.288 2.776 -4.795 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.325 1.845 -3.825 1.00 0.00 H new ATOM 0 HA CYS A 1 9.731 0.877 -3.418 1.00 0.00 H new ATOM 0 HB2 CYS A 1 10.245 1.295 -1.138 1.00 0.00 H new ATOM 0 HB3 CYS A 1 11.801 0.979 -1.879 1.00 0.00 H new ATOM 13 N LYS A 2 8.349 3.007 -2.571 1.00 0.00 N ATOM 14 CA LYS A 2 7.418 4.165 -2.613 1.00 0.00 C ATOM 15 C LYS A 2 7.094 4.641 -1.197 1.00 0.00 C ATOM 16 O LYS A 2 7.392 3.986 -0.224 1.00 0.00 O ATOM 17 CB LYS A 2 6.128 3.742 -3.304 1.00 0.00 C ATOM 18 CG LYS A 2 6.313 3.843 -4.815 1.00 0.00 C ATOM 19 CD LYS A 2 5.614 5.099 -5.335 1.00 0.00 C ATOM 20 CE LYS A 2 5.259 4.911 -6.810 1.00 0.00 C ATOM 21 NZ LYS A 2 6.507 4.747 -7.608 1.00 0.00 N ATOM 0 H LYS A 2 8.083 2.259 -1.931 1.00 0.00 H new ATOM 0 HA LYS A 2 7.891 4.980 -3.161 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.870 2.721 -3.025 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.304 4.379 -2.983 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.375 3.878 -5.060 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.902 2.958 -5.302 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.712 5.293 -4.755 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.263 5.966 -5.214 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.620 4.036 -6.932 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.695 5.771 -7.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.281 4.806 -8.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.180 5.500 -7.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.932 3.820 -7.401 1.00 0.00 H new ATOM 35 N GLY A 3 6.468 5.777 -1.081 1.00 0.00 N ATOM 36 CA GLY A 3 6.110 6.296 0.270 1.00 0.00 C ATOM 37 C GLY A 3 4.612 6.100 0.498 1.00 0.00 C ATOM 38 O GLY A 3 3.870 5.823 -0.424 1.00 0.00 O ATOM 0 H GLY A 3 6.188 6.370 -1.862 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.679 5.772 1.038 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.368 7.352 0.348 1.00 0.00 H new ATOM 42 N LYS A 4 4.152 6.240 1.712 1.00 0.00 N ATOM 43 CA LYS A 4 2.711 6.061 1.977 1.00 0.00 C ATOM 44 C LYS A 4 1.909 6.901 0.984 1.00 0.00 C ATOM 45 O LYS A 4 2.389 7.882 0.450 1.00 0.00 O ATOM 46 CB LYS A 4 2.419 6.493 3.410 1.00 0.00 C ATOM 47 CG LYS A 4 2.282 8.011 3.482 1.00 0.00 C ATOM 48 CD LYS A 4 2.748 8.503 4.855 1.00 0.00 C ATOM 49 CE LYS A 4 2.870 10.027 4.840 1.00 0.00 C ATOM 50 NZ LYS A 4 4.270 10.411 4.504 1.00 0.00 N ATOM 0 H LYS A 4 4.719 6.471 2.528 1.00 0.00 H new ATOM 0 HA LYS A 4 2.426 5.016 1.856 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.502 6.020 3.761 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.221 6.161 4.069 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.876 8.478 2.696 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.245 8.301 3.313 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.040 8.192 5.623 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.709 8.054 5.107 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.180 10.450 4.110 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.594 10.434 5.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.353 11.448 4.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.918 10.019 5.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.518 10.035 3.567 1.00 0.00 H new ATOM 64 N GLY A 5 0.698 6.514 0.722 1.00 0.00 N ATOM 65 CA GLY A 5 -0.133 7.272 -0.251 1.00 0.00 C ATOM 66 C GLY A 5 0.095 6.687 -1.644 1.00 0.00 C ATOM 67 O GLY A 5 -0.706 6.855 -2.543 1.00 0.00 O ATOM 0 H GLY A 5 0.244 5.702 1.140 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.187 7.206 0.019 1.00 0.00 H new ATOM 0 HA3 GLY A 5 0.135 8.328 -0.236 1.00 0.00 H new ATOM 71 N ALA A 6 1.186 5.991 -1.826 1.00 0.00 N ATOM 72 CA ALA A 6 1.473 5.383 -3.150 1.00 0.00 C ATOM 73 C ALA A 6 0.629 4.121 -3.313 1.00 0.00 C ATOM 74 O ALA A 6 1.148 3.023 -3.309 1.00 0.00 O ATOM 75 CB ALA A 6 2.959 5.024 -3.241 1.00 0.00 C ATOM 0 H ALA A 6 1.891 5.819 -1.109 1.00 0.00 H new ATOM 0 HA ALA A 6 1.229 6.093 -3.940 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.167 4.578 -4.214 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.559 5.926 -3.120 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.210 4.312 -2.454 1.00 0.00 H new ATOM 81 N LYS A 7 -0.666 4.287 -3.437 1.00 0.00 N ATOM 82 CA LYS A 7 -1.603 3.136 -3.591 1.00 0.00 C ATOM 83 C LYS A 7 -0.897 1.873 -4.072 1.00 0.00 C ATOM 84 O LYS A 7 -0.049 1.903 -4.943 1.00 0.00 O ATOM 85 CB LYS A 7 -2.688 3.516 -4.585 1.00 0.00 C ATOM 86 CG LYS A 7 -3.732 4.341 -3.851 1.00 0.00 C ATOM 87 CD LYS A 7 -4.128 5.552 -4.701 1.00 0.00 C ATOM 88 CE LYS A 7 -4.794 6.605 -3.815 1.00 0.00 C ATOM 89 NZ LYS A 7 -5.919 7.242 -4.561 1.00 0.00 N ATOM 0 H LYS A 7 -1.122 5.199 -3.437 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.029 2.918 -2.612 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.264 4.086 -5.412 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.141 2.622 -5.014 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.610 3.730 -3.641 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.337 4.673 -2.891 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.247 5.974 -5.184 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.810 5.245 -5.494 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.165 6.144 -2.900 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.066 7.360 -3.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.373 7.959 -3.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.552 7.695 -5.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.617 6.517 -4.822 1.00 0.00 H new ATOM 103 N CYS A 8 -1.257 0.760 -3.503 1.00 0.00 N ATOM 104 CA CYS A 8 -0.629 -0.529 -3.905 1.00 0.00 C ATOM 105 C CYS A 8 -1.763 -1.532 -4.175 1.00 0.00 C ATOM 106 O CYS A 8 -2.926 -1.201 -4.058 1.00 0.00 O ATOM 107 CB CYS A 8 0.323 -0.997 -2.762 1.00 0.00 C ATOM 108 SG CYS A 8 -0.068 -2.670 -2.152 1.00 0.00 S ATOM 0 H CYS A 8 -1.964 0.686 -2.772 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.029 -0.434 -4.810 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.351 -0.979 -3.122 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.263 -0.291 -1.934 1.00 0.00 H new ATOM 113 N SER A 9 -1.448 -2.751 -4.512 1.00 0.00 N ATOM 114 CA SER A 9 -2.525 -3.748 -4.757 1.00 0.00 C ATOM 115 C SER A 9 -2.831 -4.449 -3.439 1.00 0.00 C ATOM 116 O SER A 9 -3.843 -4.208 -2.812 1.00 0.00 O ATOM 117 CB SER A 9 -2.051 -4.773 -5.787 1.00 0.00 C ATOM 118 OG SER A 9 -3.004 -5.824 -5.875 1.00 0.00 O ATOM 0 H SER A 9 -0.496 -3.098 -4.628 1.00 0.00 H new ATOM 0 HA SER A 9 -3.419 -3.254 -5.139 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.926 -4.297 -6.760 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.078 -5.172 -5.500 1.00 0.00 H new ATOM 0 HG SER A 9 -2.704 -6.483 -6.536 1.00 0.00 H new ATOM 124 N ARG A 10 -1.958 -5.301 -3.012 1.00 0.00 N ATOM 125 CA ARG A 10 -2.181 -6.011 -1.718 1.00 0.00 C ATOM 126 C ARG A 10 -0.900 -6.728 -1.272 1.00 0.00 C ATOM 127 O ARG A 10 -0.943 -7.606 -0.433 1.00 0.00 O ATOM 128 CB ARG A 10 -3.302 -7.037 -1.888 1.00 0.00 C ATOM 129 CG ARG A 10 -2.813 -8.185 -2.775 1.00 0.00 C ATOM 130 CD ARG A 10 -3.976 -8.738 -3.608 1.00 0.00 C ATOM 131 NE ARG A 10 -5.284 -8.447 -2.931 1.00 0.00 N ATOM 132 CZ ARG A 10 -5.489 -8.765 -1.679 1.00 0.00 C ATOM 133 NH1 ARG A 10 -4.631 -9.509 -1.034 1.00 0.00 N ATOM 134 NH2 ARG A 10 -6.585 -8.379 -1.086 1.00 0.00 N ATOM 0 H ARG A 10 -1.094 -5.543 -3.498 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.458 -5.279 -0.959 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.609 -7.420 -0.915 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.177 -6.565 -2.335 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.019 -7.834 -3.433 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.389 -8.977 -2.158 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.966 -8.291 -4.602 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.858 -9.813 -3.741 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.029 -7.992 -3.459 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.793 -9.847 -1.507 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.799 -9.752 -0.058 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.277 -7.832 -1.599 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.750 -8.624 -0.110 1.00 0.00 H new ATOM 148 N LEU A 11 0.232 -6.358 -1.815 1.00 0.00 N ATOM 149 CA LEU A 11 1.516 -7.010 -1.421 1.00 0.00 C ATOM 150 C LEU A 11 2.549 -6.820 -2.536 1.00 0.00 C ATOM 151 O LEU A 11 3.344 -7.697 -2.811 1.00 0.00 O ATOM 152 CB LEU A 11 1.299 -8.505 -1.191 1.00 0.00 C ATOM 153 CG LEU A 11 1.358 -8.787 0.309 1.00 0.00 C ATOM 154 CD1 LEU A 11 0.145 -9.617 0.721 1.00 0.00 C ATOM 155 CD2 LEU A 11 2.638 -9.560 0.634 1.00 0.00 C ATOM 0 H LEU A 11 0.321 -5.626 -2.520 1.00 0.00 H new ATOM 0 HA LEU A 11 1.875 -6.552 -0.499 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.335 -8.813 -1.595 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.062 -9.082 -1.714 1.00 0.00 H new ATOM 0 HG LEU A 11 1.355 -7.843 0.855 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.188 -9.818 1.791 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.767 -9.067 0.491 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.147 -10.560 0.175 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.680 -9.761 1.704 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.642 -10.503 0.087 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.505 -8.967 0.342 1.00 0.00 H new ATOM 167 N MET A 12 2.547 -5.685 -3.181 1.00 0.00 N ATOM 168 CA MET A 12 3.531 -5.451 -4.276 1.00 0.00 C ATOM 169 C MET A 12 4.865 -5.002 -3.677 1.00 0.00 C ATOM 170 O MET A 12 5.772 -4.606 -4.384 1.00 0.00 O ATOM 171 CB MET A 12 3.002 -4.367 -5.218 1.00 0.00 C ATOM 172 CG MET A 12 2.176 -5.017 -6.329 1.00 0.00 C ATOM 173 SD MET A 12 2.725 -4.389 -7.935 1.00 0.00 S ATOM 174 CE MET A 12 2.620 -2.626 -7.537 1.00 0.00 C ATOM 0 H MET A 12 1.908 -4.911 -2.998 1.00 0.00 H new ATOM 0 HA MET A 12 3.677 -6.375 -4.835 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.390 -3.655 -4.664 1.00 0.00 H new ATOM 0 HB3 MET A 12 3.832 -3.807 -5.648 1.00 0.00 H new ATOM 0 HG2 MET A 12 2.287 -6.101 -6.293 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.118 -4.800 -6.184 1.00 0.00 H new ATOM 0 HE1 MET A 12 2.321 -2.070 -8.425 1.00 0.00 H new ATOM 0 HE2 MET A 12 1.883 -2.474 -6.748 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.593 -2.271 -7.197 1.00 0.00 H new ATOM 184 N TYR A 13 4.995 -5.063 -2.380 1.00 0.00 N ATOM 185 CA TYR A 13 6.272 -4.641 -1.739 1.00 0.00 C ATOM 186 C TYR A 13 6.751 -3.333 -2.367 1.00 0.00 C ATOM 187 O TYR A 13 7.894 -3.206 -2.761 1.00 0.00 O ATOM 188 CB TYR A 13 7.329 -5.724 -1.955 1.00 0.00 C ATOM 189 CG TYR A 13 6.697 -7.084 -1.794 1.00 0.00 C ATOM 190 CD1 TYR A 13 6.464 -7.598 -0.515 1.00 0.00 C ATOM 191 CD2 TYR A 13 6.346 -7.828 -2.926 1.00 0.00 C ATOM 192 CE1 TYR A 13 5.879 -8.861 -0.367 1.00 0.00 C ATOM 193 CE2 TYR A 13 5.762 -9.091 -2.777 1.00 0.00 C ATOM 194 CZ TYR A 13 5.529 -9.608 -1.496 1.00 0.00 C ATOM 195 OH TYR A 13 4.951 -10.853 -1.349 1.00 0.00 O ATOM 0 H TYR A 13 4.272 -5.387 -1.737 1.00 0.00 H new ATOM 0 HA TYR A 13 6.111 -4.494 -0.671 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.764 -5.629 -2.950 1.00 0.00 H new ATOM 0 HB3 TYR A 13 8.142 -5.602 -1.239 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.735 -7.022 0.357 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.526 -7.428 -3.913 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.698 -9.259 0.620 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.491 -9.667 -3.649 1.00 0.00 H new ATOM 0 HH TYR A 13 4.770 -11.236 -2.233 1.00 0.00 H new ATOM 205 N ASP A 14 5.891 -2.360 -2.466 1.00 0.00 N ATOM 206 CA ASP A 14 6.306 -1.065 -3.071 1.00 0.00 C ATOM 207 C ASP A 14 6.521 -0.031 -1.967 1.00 0.00 C ATOM 208 O ASP A 14 7.393 0.809 -2.055 1.00 0.00 O ATOM 209 CB ASP A 14 5.219 -0.569 -4.025 1.00 0.00 C ATOM 210 CG ASP A 14 3.853 -0.680 -3.347 1.00 0.00 C ATOM 211 OD1 ASP A 14 3.557 -1.741 -2.825 1.00 0.00 O ATOM 212 OD2 ASP A 14 3.126 0.302 -3.362 1.00 0.00 O ATOM 0 H ASP A 14 4.921 -2.405 -2.155 1.00 0.00 H new ATOM 0 HA ASP A 14 7.235 -1.208 -3.623 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.413 0.466 -4.307 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.230 -1.157 -4.943 1.00 0.00 H new ATOM 217 N CYS A 15 5.734 -0.082 -0.928 1.00 0.00 N ATOM 218 CA CYS A 15 5.901 0.907 0.178 1.00 0.00 C ATOM 219 C CYS A 15 7.283 0.772 0.791 1.00 0.00 C ATOM 220 O CYS A 15 7.700 -0.280 1.225 1.00 0.00 O ATOM 221 CB CYS A 15 4.848 0.676 1.263 1.00 0.00 C ATOM 222 SG CYS A 15 3.250 0.280 0.510 1.00 0.00 S ATOM 0 H CYS A 15 4.985 -0.762 -0.796 1.00 0.00 H new ATOM 0 HA CYS A 15 5.779 1.908 -0.235 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.162 -0.138 1.917 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.755 1.566 1.885 1.00 0.00 H new ATOM 227 N CYS A 16 7.980 1.859 0.821 1.00 0.00 N ATOM 228 CA CYS A 16 9.343 1.882 1.391 1.00 0.00 C ATOM 229 C CYS A 16 9.284 1.593 2.895 1.00 0.00 C ATOM 230 O CYS A 16 10.182 1.000 3.458 1.00 0.00 O ATOM 231 CB CYS A 16 9.916 3.273 1.163 1.00 0.00 C ATOM 232 SG CYS A 16 11.647 3.124 0.682 1.00 0.00 S ATOM 0 H CYS A 16 7.654 2.758 0.465 1.00 0.00 H new ATOM 0 HA CYS A 16 9.966 1.125 0.916 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.353 3.789 0.386 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.828 3.870 2.071 1.00 0.00 H new ATOM 237 N THR A 17 8.237 2.018 3.548 1.00 0.00 N ATOM 238 CA THR A 17 8.125 1.776 5.014 1.00 0.00 C ATOM 239 C THR A 17 6.896 0.902 5.300 1.00 0.00 C ATOM 240 O THR A 17 6.839 -0.243 4.894 1.00 0.00 O ATOM 241 CB THR A 17 8.008 3.122 5.736 1.00 0.00 C ATOM 242 OG1 THR A 17 7.596 2.903 7.078 1.00 0.00 O ATOM 243 CG2 THR A 17 6.980 4.001 5.022 1.00 0.00 C ATOM 0 H THR A 17 7.455 2.522 3.130 1.00 0.00 H new ATOM 0 HA THR A 17 9.012 1.255 5.375 1.00 0.00 H new ATOM 0 HB THR A 17 8.976 3.623 5.729 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.522 3.763 7.542 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.899 4.958 5.538 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.297 4.169 3.993 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.010 3.503 5.026 1.00 0.00 H new ATOM 251 N GLY A 18 5.917 1.418 5.996 1.00 0.00 N ATOM 252 CA GLY A 18 4.707 0.602 6.303 1.00 0.00 C ATOM 253 C GLY A 18 4.284 -0.183 5.060 1.00 0.00 C ATOM 254 O GLY A 18 4.723 0.090 3.961 1.00 0.00 O ATOM 0 H GLY A 18 5.904 2.369 6.365 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.918 -0.084 7.123 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.893 1.250 6.630 1.00 0.00 H new ATOM 258 N SER A 19 3.432 -1.157 5.227 1.00 0.00 N ATOM 259 CA SER A 19 2.978 -1.962 4.060 1.00 0.00 C ATOM 260 C SER A 19 1.708 -1.342 3.473 1.00 0.00 C ATOM 261 O SER A 19 1.267 -0.292 3.893 1.00 0.00 O ATOM 262 CB SER A 19 2.687 -3.394 4.510 1.00 0.00 C ATOM 263 OG SER A 19 2.244 -4.156 3.395 1.00 0.00 O ATOM 0 H SER A 19 3.030 -1.430 6.124 1.00 0.00 H new ATOM 0 HA SER A 19 3.760 -1.972 3.301 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.584 -3.842 4.938 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.926 -3.395 5.291 1.00 0.00 H new ATOM 0 HG SER A 19 2.058 -5.075 3.680 1.00 0.00 H new ATOM 269 N CYS A 20 1.114 -1.990 2.508 1.00 0.00 N ATOM 270 CA CYS A 20 -0.130 -1.445 1.892 1.00 0.00 C ATOM 271 C CYS A 20 -1.223 -1.338 2.959 1.00 0.00 C ATOM 272 O CYS A 20 -1.808 -2.324 3.359 1.00 0.00 O ATOM 273 CB CYS A 20 -0.608 -2.389 0.792 1.00 0.00 C ATOM 274 SG CYS A 20 0.763 -2.774 -0.317 1.00 0.00 S ATOM 0 H CYS A 20 1.437 -2.876 2.119 1.00 0.00 H new ATOM 0 HA CYS A 20 0.078 -0.461 1.473 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.001 -3.306 1.232 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.423 -1.929 0.233 1.00 0.00 H new ATOM 279 N ARG A 21 -1.514 -0.151 3.416 1.00 0.00 N ATOM 280 CA ARG A 21 -2.578 0.006 4.448 1.00 0.00 C ATOM 281 C ARG A 21 -3.891 0.371 3.759 1.00 0.00 C ATOM 282 O ARG A 21 -3.929 1.199 2.873 1.00 0.00 O ATOM 283 CB ARG A 21 -2.192 1.112 5.429 1.00 0.00 C ATOM 284 CG ARG A 21 -2.836 0.836 6.789 1.00 0.00 C ATOM 285 CD ARG A 21 -4.203 1.516 6.852 1.00 0.00 C ATOM 286 NE ARG A 21 -4.670 1.559 8.267 1.00 0.00 N ATOM 287 CZ ARG A 21 -5.659 2.340 8.609 1.00 0.00 C ATOM 288 NH1 ARG A 21 -6.248 3.087 7.714 1.00 0.00 N ATOM 289 NH2 ARG A 21 -6.063 2.374 9.850 1.00 0.00 N ATOM 0 H ARG A 21 -1.063 0.715 3.121 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.694 -0.930 4.995 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.108 1.160 5.531 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.519 2.080 5.049 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.945 -0.238 6.941 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.196 1.208 7.589 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.138 2.526 6.448 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.920 0.973 6.237 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.216 0.977 8.970 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.936 3.062 6.743 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -7.020 3.696 7.986 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.606 1.791 10.551 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.835 2.984 10.118 1.00 0.00 H new ATOM 303 N SER A 22 -4.969 -0.243 4.154 1.00 0.00 N ATOM 304 CA SER A 22 -6.278 0.065 3.513 1.00 0.00 C ATOM 305 C SER A 22 -6.115 0.059 1.990 1.00 0.00 C ATOM 306 O SER A 22 -6.881 0.672 1.273 1.00 0.00 O ATOM 307 CB SER A 22 -6.762 1.443 3.968 1.00 0.00 C ATOM 308 OG SER A 22 -6.789 1.488 5.389 1.00 0.00 O ATOM 0 H SER A 22 -5.002 -0.945 4.893 1.00 0.00 H new ATOM 0 HA SER A 22 -7.009 -0.689 3.804 1.00 0.00 H new ATOM 0 HB2 SER A 22 -6.101 2.219 3.581 1.00 0.00 H new ATOM 0 HB3 SER A 22 -7.756 1.642 3.568 1.00 0.00 H new ATOM 0 HG SER A 22 -7.493 2.103 5.684 1.00 0.00 H new ATOM 314 N GLY A 23 -5.121 -0.627 1.488 1.00 0.00 N ATOM 315 CA GLY A 23 -4.914 -0.669 0.011 1.00 0.00 C ATOM 316 C GLY A 23 -3.908 0.409 -0.397 1.00 0.00 C ATOM 317 O GLY A 23 -3.311 0.344 -1.453 1.00 0.00 O ATOM 0 H GLY A 23 -4.445 -1.159 2.036 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.550 -1.652 -0.288 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.862 -0.510 -0.504 1.00 0.00 H new ATOM 321 N LYS A 24 -3.716 1.400 0.429 1.00 0.00 N ATOM 322 CA LYS A 24 -2.751 2.481 0.081 1.00 0.00 C ATOM 323 C LYS A 24 -1.442 2.267 0.839 1.00 0.00 C ATOM 324 O LYS A 24 -1.428 1.753 1.939 1.00 0.00 O ATOM 325 CB LYS A 24 -3.348 3.837 0.459 1.00 0.00 C ATOM 326 CG LYS A 24 -4.607 4.080 -0.374 1.00 0.00 C ATOM 327 CD LYS A 24 -5.522 5.075 0.346 1.00 0.00 C ATOM 328 CE LYS A 24 -5.771 4.602 1.778 1.00 0.00 C ATOM 329 NZ LYS A 24 -4.821 5.290 2.695 1.00 0.00 N ATOM 0 H LYS A 24 -4.185 1.508 1.328 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.552 2.458 -0.990 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.590 3.858 1.521 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.621 4.630 0.282 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.335 4.467 -1.356 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.134 3.140 -0.537 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.065 6.064 0.354 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -6.468 5.165 -0.187 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.798 4.818 2.071 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.641 3.522 1.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.365 4.588 3.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.095 5.783 2.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.338 5.980 3.277 1.00 0.00 H new ATOM 343 N CYS A 25 -0.341 2.658 0.259 1.00 0.00 N ATOM 344 CA CYS A 25 0.967 2.473 0.950 1.00 0.00 C ATOM 345 C CYS A 25 0.932 3.180 2.305 1.00 0.00 C ATOM 346 O CYS A 25 0.078 4.007 2.556 1.00 0.00 O ATOM 347 CB CYS A 25 2.096 3.066 0.100 1.00 0.00 C ATOM 348 SG CYS A 25 2.935 1.757 -0.834 1.00 0.00 S ATOM 0 H CYS A 25 -0.290 3.096 -0.661 1.00 0.00 H new ATOM 0 HA CYS A 25 1.146 1.408 1.094 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.691 3.810 -0.586 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.812 3.580 0.741 1.00 0.00 H new