USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 213 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 SER N :NH3+ -157:sc= -1.05 (180deg=-1.66!) USER MOD Single : A 1 SER OG : rot 180:sc= -0.109 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0.0158 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.597 USER MOD Single : A 15 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.107) USER MOD Single : A 19 SER OG : rot -43:sc= 0.105 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 8.728 5.087 -1.731 1.00 0.00 N ATOM 2 CA SER A 1 9.298 3.853 -1.120 1.00 0.00 C ATOM 3 C SER A 1 8.285 3.241 -0.149 1.00 0.00 C ATOM 4 O SER A 1 7.817 3.893 0.764 1.00 0.00 O ATOM 5 CB SER A 1 10.586 4.196 -0.373 1.00 0.00 C ATOM 6 OG SER A 1 10.293 4.396 1.003 1.00 0.00 O ATOM 0 H1 SER A 1 9.207 5.280 -2.634 1.00 0.00 H new ATOM 0 H2 SER A 1 7.711 4.953 -1.900 1.00 0.00 H new ATOM 0 H3 SER A 1 8.868 5.891 -1.086 1.00 0.00 H new ATOM 0 HA SER A 1 9.520 3.133 -1.907 1.00 0.00 H new ATOM 0 HB2 SER A 1 11.312 3.391 -0.489 1.00 0.00 H new ATOM 0 HB3 SER A 1 11.036 5.095 -0.795 1.00 0.00 H new ATOM 0 HG SER A 1 11.118 4.615 1.485 1.00 0.00 H new ATOM 14 N PRO A 2 7.981 1.996 -0.396 1.00 0.00 N ATOM 15 CA PRO A 2 7.030 1.218 0.403 1.00 0.00 C ATOM 16 C PRO A 2 7.543 0.811 1.771 1.00 0.00 C ATOM 17 O PRO A 2 8.728 0.743 2.032 1.00 0.00 O ATOM 18 CB PRO A 2 6.669 0.052 -0.495 1.00 0.00 C ATOM 19 CG PRO A 2 7.751 -0.031 -1.594 1.00 0.00 C ATOM 20 CD PRO A 2 8.570 1.242 -1.513 1.00 0.00 C ATOM 0 HA PRO A 2 6.157 1.809 0.678 1.00 0.00 H new ATOM 0 HB2 PRO A 2 6.629 -0.875 0.076 1.00 0.00 H new ATOM 0 HB3 PRO A 2 5.683 0.197 -0.936 1.00 0.00 H new ATOM 0 HG2 PRO A 2 8.384 -0.906 -1.446 1.00 0.00 H new ATOM 0 HG3 PRO A 2 7.293 -0.132 -2.578 1.00 0.00 H new ATOM 0 HD2 PRO A 2 9.623 1.024 -1.332 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.517 1.807 -2.444 1.00 0.00 H new ATOM 28 N CYS A 3 6.609 0.606 2.662 1.00 0.00 N ATOM 29 CA CYS A 3 6.945 0.272 4.064 1.00 0.00 C ATOM 30 C CYS A 3 7.554 -1.127 4.193 1.00 0.00 C ATOM 31 O CYS A 3 8.008 -1.722 3.234 1.00 0.00 O ATOM 32 CB CYS A 3 5.686 0.411 4.938 1.00 0.00 C ATOM 33 SG CYS A 3 4.291 -0.549 4.272 1.00 0.00 S ATOM 0 H CYS A 3 5.609 0.659 2.466 1.00 0.00 H new ATOM 0 HA CYS A 3 7.704 0.973 4.410 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.908 0.075 5.951 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.405 1.462 5.005 1.00 0.00 H new ATOM 38 N GLN A 4 7.611 -1.619 5.398 1.00 0.00 N ATOM 39 CA GLN A 4 8.241 -2.954 5.665 1.00 0.00 C ATOM 40 C GLN A 4 7.298 -4.109 5.339 1.00 0.00 C ATOM 41 O GLN A 4 7.550 -5.243 5.694 1.00 0.00 O ATOM 42 CB GLN A 4 8.597 -3.031 7.140 1.00 0.00 C ATOM 43 CG GLN A 4 7.316 -3.050 7.976 1.00 0.00 C ATOM 44 CD GLN A 4 7.678 -3.083 9.461 1.00 0.00 C ATOM 45 OE1 GLN A 4 7.600 -2.079 10.141 1.00 0.00 O ATOM 46 NE2 GLN A 4 8.077 -4.204 9.996 1.00 0.00 N ATOM 0 H GLN A 4 7.244 -1.150 6.226 1.00 0.00 H new ATOM 0 HA GLN A 4 9.122 -3.044 5.030 1.00 0.00 H new ATOM 0 HB2 GLN A 4 9.185 -3.928 7.336 1.00 0.00 H new ATOM 0 HB3 GLN A 4 9.214 -2.177 7.421 1.00 0.00 H new ATOM 0 HG2 GLN A 4 6.713 -2.169 7.757 1.00 0.00 H new ATOM 0 HG3 GLN A 4 6.713 -3.921 7.718 1.00 0.00 H new ATOM 0 HE21 GLN A 4 8.142 -5.047 9.425 1.00 0.00 H new ATOM 0 HE22 GLN A 4 8.323 -4.238 10.985 1.00 0.00 H new ATOM 55 N LYS A 5 6.225 -3.841 4.681 1.00 0.00 N ATOM 56 CA LYS A 5 5.270 -4.938 4.344 1.00 0.00 C ATOM 57 C LYS A 5 4.772 -4.770 2.913 1.00 0.00 C ATOM 58 O LYS A 5 3.885 -5.467 2.462 1.00 0.00 O ATOM 59 CB LYS A 5 4.079 -4.867 5.291 1.00 0.00 C ATOM 60 CG LYS A 5 4.339 -5.751 6.511 1.00 0.00 C ATOM 61 CD LYS A 5 3.055 -6.494 6.886 1.00 0.00 C ATOM 62 CE LYS A 5 2.539 -5.975 8.229 1.00 0.00 C ATOM 63 NZ LYS A 5 1.200 -5.348 8.040 1.00 0.00 N ATOM 0 H LYS A 5 5.956 -2.913 4.356 1.00 0.00 H new ATOM 0 HA LYS A 5 5.775 -5.899 4.442 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.912 -3.837 5.605 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.174 -5.194 4.779 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.134 -6.464 6.294 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.677 -5.142 7.349 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.300 -6.349 6.114 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.247 -7.565 6.947 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.471 -6.794 8.945 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.238 -5.248 8.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.850 -4.995 8.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.279 -4.556 7.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 0.536 -6.054 7.664 1.00 0.00 H new ATOM 77 N CYS A 6 5.317 -3.829 2.212 1.00 0.00 N ATOM 78 CA CYS A 6 4.879 -3.566 0.830 1.00 0.00 C ATOM 79 C CYS A 6 5.920 -4.076 -0.162 1.00 0.00 C ATOM 80 O CYS A 6 5.615 -4.369 -1.301 1.00 0.00 O ATOM 81 CB CYS A 6 4.769 -2.063 0.695 1.00 0.00 C ATOM 82 SG CYS A 6 3.045 -1.594 0.730 1.00 0.00 S ATOM 0 H CYS A 6 6.063 -3.220 2.548 1.00 0.00 H new ATOM 0 HA CYS A 6 3.933 -4.067 0.623 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.308 -1.573 1.506 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.229 -1.735 -0.237 1.00 0.00 H new ATOM 87 N THR A 7 7.151 -4.158 0.251 1.00 0.00 N ATOM 88 CA THR A 7 8.210 -4.619 -0.688 1.00 0.00 C ATOM 89 C THR A 7 7.784 -5.907 -1.360 1.00 0.00 C ATOM 90 O THR A 7 7.139 -5.895 -2.390 1.00 0.00 O ATOM 91 CB THR A 7 9.523 -4.827 0.068 1.00 0.00 C ATOM 92 OG1 THR A 7 10.028 -3.567 0.489 1.00 0.00 O ATOM 93 CG2 THR A 7 10.543 -5.505 -0.847 1.00 0.00 C ATOM 0 H THR A 7 7.470 -3.928 1.192 1.00 0.00 H new ATOM 0 HA THR A 7 8.361 -3.858 -1.454 1.00 0.00 H new ATOM 0 HB THR A 7 9.344 -5.459 0.938 1.00 0.00 H new ATOM 0 HG1 THR A 7 10.869 -3.697 0.975 1.00 0.00 H new ATOM 0 HG21 THR A 7 11.477 -5.652 -0.305 1.00 0.00 H new ATOM 0 HG22 THR A 7 10.156 -6.471 -1.171 1.00 0.00 H new ATOM 0 HG23 THR A 7 10.724 -4.876 -1.719 1.00 0.00 H new ATOM 101 N SER A 8 8.109 -7.017 -0.788 1.00 0.00 N ATOM 102 CA SER A 8 7.684 -8.289 -1.400 1.00 0.00 C ATOM 103 C SER A 8 6.319 -8.630 -0.823 1.00 0.00 C ATOM 104 O SER A 8 5.940 -9.782 -0.739 1.00 0.00 O ATOM 105 CB SER A 8 8.687 -9.390 -1.051 1.00 0.00 C ATOM 106 OG SER A 8 8.940 -9.366 0.348 1.00 0.00 O ATOM 0 H SER A 8 8.648 -7.100 0.074 1.00 0.00 H new ATOM 0 HA SER A 8 7.635 -8.203 -2.485 1.00 0.00 H new ATOM 0 HB2 SER A 8 8.294 -10.363 -1.345 1.00 0.00 H new ATOM 0 HB3 SER A 8 9.615 -9.241 -1.603 1.00 0.00 H new ATOM 0 HG SER A 8 9.581 -10.071 0.577 1.00 0.00 H new ATOM 112 N GLY A 9 5.576 -7.635 -0.397 1.00 0.00 N ATOM 113 CA GLY A 9 4.244 -7.948 0.197 1.00 0.00 C ATOM 114 C GLY A 9 3.230 -6.818 -0.012 1.00 0.00 C ATOM 115 O GLY A 9 2.429 -6.546 0.860 1.00 0.00 O ATOM 0 H GLY A 9 5.828 -6.647 -0.434 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.858 -8.865 -0.247 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.360 -8.135 1.265 1.00 0.00 H new ATOM 119 N CYS A 10 3.214 -6.170 -1.146 1.00 0.00 N ATOM 120 CA CYS A 10 2.191 -5.099 -1.331 1.00 0.00 C ATOM 121 C CYS A 10 0.815 -5.756 -1.323 1.00 0.00 C ATOM 122 O CYS A 10 0.467 -6.499 -2.219 1.00 0.00 O ATOM 123 CB CYS A 10 2.384 -4.369 -2.659 1.00 0.00 C ATOM 124 SG CYS A 10 1.254 -2.949 -2.711 1.00 0.00 S ATOM 0 H CYS A 10 3.845 -6.328 -1.932 1.00 0.00 H new ATOM 0 HA CYS A 10 2.290 -4.370 -0.527 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.416 -4.034 -2.760 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.184 -5.042 -3.493 1.00 0.00 H new ATOM 129 N LYS A 11 0.040 -5.519 -0.306 1.00 0.00 N ATOM 130 CA LYS A 11 -1.301 -6.174 -0.241 1.00 0.00 C ATOM 131 C LYS A 11 -2.435 -5.194 -0.590 1.00 0.00 C ATOM 132 O LYS A 11 -3.588 -5.576 -0.618 1.00 0.00 O ATOM 133 CB LYS A 11 -1.525 -6.732 1.167 1.00 0.00 C ATOM 134 CG LYS A 11 -2.879 -7.443 1.227 1.00 0.00 C ATOM 135 CD LYS A 11 -2.717 -8.808 1.903 1.00 0.00 C ATOM 136 CE LYS A 11 -2.684 -9.907 0.839 1.00 0.00 C ATOM 137 NZ LYS A 11 -4.041 -10.510 0.703 1.00 0.00 N ATOM 0 H LYS A 11 0.269 -4.908 0.478 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.317 -6.979 -0.976 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.726 -7.427 1.425 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.494 -5.925 1.899 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.595 -6.835 1.780 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.279 -7.570 0.221 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.798 -8.828 2.489 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.541 -8.982 2.595 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.361 -9.493 -0.116 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.960 -10.674 1.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.018 -11.257 -0.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.332 -10.919 1.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.721 -9.775 0.420 1.00 0.00 H new ATOM 151 N CYS A 12 -2.148 -3.942 -0.848 1.00 0.00 N ATOM 152 CA CYS A 12 -3.226 -3.000 -1.173 1.00 0.00 C ATOM 153 C CYS A 12 -3.698 -3.206 -2.611 1.00 0.00 C ATOM 154 O CYS A 12 -2.968 -2.980 -3.556 1.00 0.00 O ATOM 155 CB CYS A 12 -2.698 -1.584 -1.016 1.00 0.00 C ATOM 156 SG CYS A 12 -1.588 -1.483 0.401 1.00 0.00 S ATOM 0 H CYS A 12 -1.208 -3.545 -0.844 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.068 -3.169 -0.501 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.171 -1.283 -1.921 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.529 -0.891 -0.885 1.00 0.00 H new ATOM 161 N ALA A 13 -4.926 -3.604 -2.781 1.00 0.00 N ATOM 162 CA ALA A 13 -5.468 -3.794 -4.155 1.00 0.00 C ATOM 163 C ALA A 13 -6.067 -2.464 -4.608 1.00 0.00 C ATOM 164 O ALA A 13 -6.215 -2.195 -5.784 1.00 0.00 O ATOM 165 CB ALA A 13 -6.555 -4.871 -4.137 1.00 0.00 C ATOM 0 H ALA A 13 -5.581 -3.807 -2.026 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.678 -4.109 -4.837 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.949 -5.007 -5.144 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -6.130 -5.811 -3.783 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.361 -4.564 -3.471 1.00 0.00 H new ATOM 171 N THR A 14 -6.402 -1.627 -3.665 1.00 0.00 N ATOM 172 CA THR A 14 -6.983 -0.299 -3.993 1.00 0.00 C ATOM 173 C THR A 14 -6.675 0.654 -2.838 1.00 0.00 C ATOM 174 O THR A 14 -6.174 0.245 -1.811 1.00 0.00 O ATOM 175 CB THR A 14 -8.500 -0.429 -4.160 1.00 0.00 C ATOM 176 OG1 THR A 14 -9.107 0.844 -3.983 1.00 0.00 O ATOM 177 CG2 THR A 14 -9.049 -1.406 -3.118 1.00 0.00 C ATOM 0 H THR A 14 -6.295 -1.812 -2.668 1.00 0.00 H new ATOM 0 HA THR A 14 -6.557 0.081 -4.921 1.00 0.00 H new ATOM 0 HB THR A 14 -8.724 -0.803 -5.159 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.077 0.762 -4.091 1.00 0.00 H new ATOM 0 HG21 THR A 14 -10.128 -1.497 -3.238 1.00 0.00 H new ATOM 0 HG22 THR A 14 -8.585 -2.383 -3.255 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.825 -1.035 -2.118 1.00 0.00 H new ATOM 185 N LYS A 15 -6.965 1.915 -2.984 1.00 0.00 N ATOM 186 CA LYS A 15 -6.677 2.865 -1.872 1.00 0.00 C ATOM 187 C LYS A 15 -7.492 2.459 -0.641 1.00 0.00 C ATOM 188 O LYS A 15 -7.221 2.889 0.462 1.00 0.00 O ATOM 189 CB LYS A 15 -7.055 4.286 -2.296 1.00 0.00 C ATOM 190 CG LYS A 15 -8.571 4.382 -2.475 1.00 0.00 C ATOM 191 CD LYS A 15 -8.912 5.633 -3.286 1.00 0.00 C ATOM 192 CE LYS A 15 -9.042 6.830 -2.344 1.00 0.00 C ATOM 193 NZ LYS A 15 -10.363 6.778 -1.658 1.00 0.00 N ATOM 0 H LYS A 15 -7.385 2.328 -3.817 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.614 2.836 -1.633 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -6.721 5.001 -1.544 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -6.552 4.544 -3.228 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.945 3.493 -2.984 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -9.061 4.422 -1.502 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.135 5.822 -4.027 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.844 5.483 -3.832 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.237 6.817 -1.609 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.947 7.760 -2.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.571 7.705 -1.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.103 6.538 -2.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.338 6.055 -0.911 1.00 0.00 H new ATOM 207 N GLU A 16 -8.484 1.627 -0.818 1.00 0.00 N ATOM 208 CA GLU A 16 -9.304 1.190 0.348 1.00 0.00 C ATOM 209 C GLU A 16 -8.437 0.338 1.275 1.00 0.00 C ATOM 210 O GLU A 16 -8.392 0.550 2.471 1.00 0.00 O ATOM 211 CB GLU A 16 -10.494 0.363 -0.144 1.00 0.00 C ATOM 212 CG GLU A 16 -11.357 1.218 -1.069 1.00 0.00 C ATOM 213 CD GLU A 16 -12.593 1.697 -0.308 1.00 0.00 C ATOM 214 OE1 GLU A 16 -12.422 2.361 0.701 1.00 0.00 O ATOM 215 OE2 GLU A 16 -13.690 1.389 -0.744 1.00 0.00 O ATOM 0 H GLU A 16 -8.761 1.233 -1.717 1.00 0.00 H new ATOM 0 HA GLU A 16 -9.672 2.063 0.887 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -10.142 -0.523 -0.673 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -11.084 0.015 0.704 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -10.785 2.072 -1.432 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -11.656 0.640 -1.944 1.00 0.00 H new ATOM 222 N GLU A 17 -7.740 -0.620 0.730 1.00 0.00 N ATOM 223 CA GLU A 17 -6.865 -1.481 1.572 1.00 0.00 C ATOM 224 C GLU A 17 -5.564 -0.728 1.850 1.00 0.00 C ATOM 225 O GLU A 17 -4.871 -0.992 2.811 1.00 0.00 O ATOM 226 CB GLU A 17 -6.563 -2.783 0.826 1.00 0.00 C ATOM 227 CG GLU A 17 -7.854 -3.324 0.208 1.00 0.00 C ATOM 228 CD GLU A 17 -8.292 -4.583 0.956 1.00 0.00 C ATOM 229 OE1 GLU A 17 -8.098 -4.631 2.160 1.00 0.00 O ATOM 230 OE2 GLU A 17 -8.817 -5.478 0.314 1.00 0.00 O ATOM 0 H GLU A 17 -7.739 -0.844 -0.265 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.362 -1.719 2.512 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.820 -2.606 0.048 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.138 -3.517 1.510 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -8.638 -2.568 0.258 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.697 -3.551 -0.846 1.00 0.00 H new ATOM 237 N CYS A 18 -5.234 0.210 1.006 1.00 0.00 N ATOM 238 CA CYS A 18 -3.985 0.997 1.199 1.00 0.00 C ATOM 239 C CYS A 18 -4.075 1.831 2.463 1.00 0.00 C ATOM 240 O CYS A 18 -3.102 2.064 3.145 1.00 0.00 O ATOM 241 CB CYS A 18 -3.811 1.965 0.056 1.00 0.00 C ATOM 242 SG CYS A 18 -2.153 2.659 0.178 1.00 0.00 S ATOM 0 H CYS A 18 -5.781 0.467 0.184 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.154 0.293 1.257 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.944 1.457 -0.899 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.561 2.754 0.105 1.00 0.00 H new ATOM 247 N SER A 19 -5.240 2.299 2.762 1.00 0.00 N ATOM 248 CA SER A 19 -5.419 3.139 3.979 1.00 0.00 C ATOM 249 C SER A 19 -5.419 2.227 5.200 1.00 0.00 C ATOM 250 O SER A 19 -5.540 2.666 6.326 1.00 0.00 O ATOM 251 CB SER A 19 -6.753 3.877 3.899 1.00 0.00 C ATOM 252 OG SER A 19 -6.759 4.940 4.843 1.00 0.00 O ATOM 0 H SER A 19 -6.088 2.140 2.217 1.00 0.00 H new ATOM 0 HA SER A 19 -4.611 3.867 4.052 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.906 4.268 2.893 1.00 0.00 H new ATOM 0 HB3 SER A 19 -7.575 3.190 4.102 1.00 0.00 H new ATOM 0 HG SER A 19 -6.373 4.629 5.688 1.00 0.00 H new ATOM 258 N LYS A 20 -5.307 0.953 4.969 1.00 0.00 N ATOM 259 CA LYS A 20 -5.323 -0.023 6.076 1.00 0.00 C ATOM 260 C LYS A 20 -3.892 -0.460 6.422 1.00 0.00 C ATOM 261 O LYS A 20 -3.577 -0.717 7.568 1.00 0.00 O ATOM 262 CB LYS A 20 -6.145 -1.220 5.610 1.00 0.00 C ATOM 263 CG LYS A 20 -7.172 -1.590 6.683 1.00 0.00 C ATOM 264 CD LYS A 20 -6.975 -3.047 7.103 1.00 0.00 C ATOM 265 CE LYS A 20 -7.207 -3.177 8.609 1.00 0.00 C ATOM 266 NZ LYS A 20 -8.659 -3.386 8.870 1.00 0.00 N ATOM 0 H LYS A 20 -5.203 0.544 4.040 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.759 0.418 6.973 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.652 -0.983 4.674 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.490 -2.068 5.412 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.062 -0.934 7.547 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.182 -1.445 6.299 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.668 -3.690 6.560 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.968 -3.377 6.849 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.631 -4.013 9.006 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.860 -2.279 9.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.818 -3.475 9.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -9.198 -2.575 8.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.976 -4.255 8.394 1.00 0.00 H new ATOM 280 N THR A 21 -3.020 -0.549 5.452 1.00 0.00 N ATOM 281 CA THR A 21 -1.619 -0.972 5.755 1.00 0.00 C ATOM 282 C THR A 21 -0.677 0.223 5.646 1.00 0.00 C ATOM 283 O THR A 21 0.416 0.226 6.176 1.00 0.00 O ATOM 284 CB THR A 21 -1.188 -2.066 4.779 1.00 0.00 C ATOM 285 OG1 THR A 21 0.192 -2.346 4.961 1.00 0.00 O ATOM 286 CG2 THR A 21 -1.431 -1.592 3.350 1.00 0.00 C ATOM 0 H THR A 21 -3.214 -0.349 4.471 1.00 0.00 H new ATOM 0 HA THR A 21 -1.577 -1.362 6.772 1.00 0.00 H new ATOM 0 HB THR A 21 -1.767 -2.971 4.965 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.468 -3.049 4.336 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.124 -2.370 2.651 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.491 -1.378 3.213 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.851 -0.688 3.163 1.00 0.00 H new ATOM 294 N CYS A 22 -1.115 1.240 4.985 1.00 0.00 N ATOM 295 CA CYS A 22 -0.279 2.474 4.846 1.00 0.00 C ATOM 296 C CYS A 22 -1.180 3.702 4.945 1.00 0.00 C ATOM 297 O CYS A 22 -2.364 3.602 5.200 1.00 0.00 O ATOM 298 CB CYS A 22 0.439 2.525 3.486 1.00 0.00 C ATOM 299 SG CYS A 22 0.611 0.871 2.778 1.00 0.00 S ATOM 0 H CYS A 22 -2.025 1.283 4.525 1.00 0.00 H new ATOM 0 HA CYS A 22 0.467 2.459 5.640 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.120 3.161 2.800 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.424 2.976 3.608 1.00 0.00 H new ATOM 304 N THR A 23 -0.627 4.859 4.721 1.00 0.00 N ATOM 305 CA THR A 23 -1.440 6.104 4.772 1.00 0.00 C ATOM 306 C THR A 23 -1.512 6.703 3.372 1.00 0.00 C ATOM 307 O THR A 23 -2.277 7.607 3.100 1.00 0.00 O ATOM 308 CB THR A 23 -0.781 7.105 5.716 1.00 0.00 C ATOM 309 OG1 THR A 23 -0.252 6.416 6.840 1.00 0.00 O ATOM 310 CG2 THR A 23 -1.814 8.134 6.180 1.00 0.00 C ATOM 0 H THR A 23 0.360 4.997 4.503 1.00 0.00 H new ATOM 0 HA THR A 23 -2.443 5.875 5.132 1.00 0.00 H new ATOM 0 HB THR A 23 0.026 7.620 5.194 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.173 7.058 7.447 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.340 8.847 6.854 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.214 8.663 5.315 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.625 7.626 6.702 1.00 0.00 H new ATOM 318 N LYS A 24 -0.711 6.195 2.490 1.00 0.00 N ATOM 319 CA LYS A 24 -0.695 6.707 1.092 1.00 0.00 C ATOM 320 C LYS A 24 -0.132 5.614 0.163 1.00 0.00 C ATOM 321 O LYS A 24 0.178 4.528 0.611 1.00 0.00 O ATOM 322 CB LYS A 24 0.171 7.981 1.048 1.00 0.00 C ATOM 323 CG LYS A 24 1.627 7.637 0.706 1.00 0.00 C ATOM 324 CD LYS A 24 2.506 8.875 0.904 1.00 0.00 C ATOM 325 CE LYS A 24 1.940 10.040 0.089 1.00 0.00 C ATOM 326 NZ LYS A 24 2.892 11.187 0.133 1.00 0.00 N ATOM 0 H LYS A 24 -0.056 5.436 2.676 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.701 6.956 0.754 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.228 8.672 0.306 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.129 8.489 2.012 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.978 6.824 1.341 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.697 7.290 -0.325 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.544 9.141 1.960 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.528 8.662 0.592 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.775 9.730 -0.943 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.972 10.341 0.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.507 11.979 -0.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.028 11.488 1.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.806 10.895 -0.269 1.00 0.00 H new ATOM 340 N PRO A 25 -0.013 5.936 -1.102 1.00 0.00 N ATOM 341 CA PRO A 25 0.511 5.006 -2.119 1.00 0.00 C ATOM 342 C PRO A 25 2.014 4.928 -2.035 1.00 0.00 C ATOM 343 O PRO A 25 2.734 5.732 -2.593 1.00 0.00 O ATOM 344 CB PRO A 25 0.055 5.616 -3.445 1.00 0.00 C ATOM 345 CG PRO A 25 -0.210 7.113 -3.168 1.00 0.00 C ATOM 346 CD PRO A 25 -0.386 7.260 -1.644 1.00 0.00 C ATOM 0 HA PRO A 25 0.152 3.985 -1.992 1.00 0.00 H new ATOM 0 HB2 PRO A 25 0.819 5.492 -4.213 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -0.846 5.123 -3.810 1.00 0.00 H new ATOM 0 HG2 PRO A 25 0.620 7.724 -3.522 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -1.102 7.451 -3.695 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.253 8.047 -1.244 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -1.412 7.520 -1.386 1.00 0.00 H new ATOM 354 N CYS A 26 2.473 3.927 -1.353 1.00 0.00 N ATOM 355 CA CYS A 26 3.920 3.699 -1.229 1.00 0.00 C ATOM 356 C CYS A 26 4.486 3.666 -2.648 1.00 0.00 C ATOM 357 O CYS A 26 3.833 4.058 -3.594 1.00 0.00 O ATOM 358 CB CYS A 26 4.134 2.339 -0.561 1.00 0.00 C ATOM 359 SG CYS A 26 4.012 2.499 1.246 1.00 0.00 S ATOM 0 H CYS A 26 1.890 3.245 -0.868 1.00 0.00 H new ATOM 0 HA CYS A 26 4.407 4.474 -0.637 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.390 1.628 -0.921 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.112 1.942 -0.833 1.00 0.00 H new ATOM 364 N SER A 27 5.664 3.176 -2.839 1.00 0.00 N ATOM 365 CA SER A 27 6.188 3.124 -4.226 1.00 0.00 C ATOM 366 C SER A 27 5.603 1.906 -4.955 1.00 0.00 C ATOM 367 O SER A 27 6.196 1.406 -5.890 1.00 0.00 O ATOM 368 CB SER A 27 7.713 3.020 -4.202 1.00 0.00 C ATOM 369 OG SER A 27 8.251 3.704 -5.326 1.00 0.00 O ATOM 0 H SER A 27 6.282 2.813 -2.113 1.00 0.00 H new ATOM 0 HA SER A 27 5.898 4.035 -4.750 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.103 3.450 -3.280 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.017 1.974 -4.219 1.00 0.00 H new ATOM 0 HG SER A 27 9.229 3.639 -5.311 1.00 0.00 H new ATOM 375 N CYS A 28 4.458 1.398 -4.541 1.00 0.00 N ATOM 376 CA CYS A 28 3.913 0.195 -5.253 1.00 0.00 C ATOM 377 C CYS A 28 2.383 0.162 -5.225 1.00 0.00 C ATOM 378 O CYS A 28 1.762 -0.372 -6.122 1.00 0.00 O ATOM 379 CB CYS A 28 4.436 -1.068 -4.579 1.00 0.00 C ATOM 380 SG CYS A 28 4.614 -0.754 -2.813 1.00 0.00 S ATOM 0 H CYS A 28 3.896 1.752 -3.767 1.00 0.00 H new ATOM 0 HA CYS A 28 4.239 0.249 -6.292 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.749 -1.897 -4.747 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.395 -1.356 -5.010 1.00 0.00 H new ATOM 385 N CYS A 29 1.760 0.713 -4.220 1.00 0.00 N ATOM 386 CA CYS A 29 0.299 0.693 -4.172 1.00 0.00 C ATOM 387 C CYS A 29 -0.224 1.467 -5.412 1.00 0.00 C ATOM 388 O CYS A 29 0.480 1.535 -6.401 1.00 0.00 O ATOM 389 CB CYS A 29 -0.132 1.355 -2.879 1.00 0.00 C ATOM 390 SG CYS A 29 1.013 1.084 -1.491 1.00 0.00 S ATOM 0 H CYS A 29 2.216 1.175 -3.433 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.104 -0.319 -4.195 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.234 2.427 -3.048 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.117 0.981 -2.602 1.00 0.00 H new ATOM 395 N PRO A 30 -1.421 2.037 -5.362 1.00 0.00 N ATOM 396 CA PRO A 30 -1.965 2.786 -6.516 1.00 0.00 C ATOM 397 C PRO A 30 -1.268 4.143 -6.662 1.00 0.00 C ATOM 398 O PRO A 30 -0.335 4.454 -5.948 1.00 0.00 O ATOM 399 CB PRO A 30 -3.441 2.974 -6.164 1.00 0.00 C ATOM 400 CG PRO A 30 -3.529 2.840 -4.631 1.00 0.00 C ATOM 401 CD PRO A 30 -2.340 2.005 -4.199 1.00 0.00 C ATOM 0 HA PRO A 30 -1.817 2.266 -7.463 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -3.800 3.950 -6.492 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -4.059 2.224 -6.658 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -3.507 3.820 -4.155 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -4.464 2.363 -4.337 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.867 2.419 -3.308 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -2.638 0.985 -3.957 1.00 0.00 H new ATOM 409 N LYS A 31 -1.719 4.951 -7.583 1.00 0.00 N ATOM 410 CA LYS A 31 -1.091 6.287 -7.781 1.00 0.00 C ATOM 411 C LYS A 31 -2.094 7.381 -7.406 1.00 0.00 C ATOM 412 O LYS A 31 -2.818 7.189 -6.444 1.00 0.00 O ATOM 413 CB LYS A 31 -0.690 6.451 -9.248 1.00 0.00 C ATOM 414 CG LYS A 31 -1.938 6.367 -10.130 1.00 0.00 C ATOM 415 CD LYS A 31 -1.684 5.394 -11.284 1.00 0.00 C ATOM 416 CE LYS A 31 -2.957 4.595 -11.572 1.00 0.00 C ATOM 417 NZ LYS A 31 -3.167 4.513 -13.045 1.00 0.00 N ATOM 418 OXT LYS A 31 -2.121 8.391 -8.090 1.00 0.00 O ATOM 0 H LYS A 31 -2.497 4.742 -8.208 1.00 0.00 H new ATOM 0 HA LYS A 31 -0.206 6.369 -7.150 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.191 7.409 -9.395 1.00 0.00 H new ATOM 0 HB3 LYS A 31 0.021 5.675 -9.531 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.791 6.033 -9.540 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -2.187 7.354 -10.521 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -1.378 5.943 -12.175 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -0.868 4.718 -11.030 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -2.875 3.594 -11.149 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -3.814 5.072 -11.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -4.032 3.970 -13.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.263 5.472 -13.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.353 4.039 -13.486 1.00 0.00 H new TER 432 LYS A 31 HETATM 433 CD CD A 101 -0.499 0.784 0.505 1.00 0.00 CD HETATM 434 CD CD A 102 2.414 -1.004 -1.620 1.00 0.00 CD HETATM 435 CD CD A 106 3.022 0.398 2.264 1.00 0.00 CD