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+ 170:sc= 0 (180deg=-0.166) USER MOD Single : A 1 SER OG : rot 180:sc= -0.0567 USER MOD Single : A 4 GLN : amide:sc= -1.95 K(o=-1.9,f=-3.8!) USER MOD Single : A 5 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.0783) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 65:sc= 1.01 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 80:sc= 1.02 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc=-0.00704 USER MOD Single : A 23 THR OG1 : rot 180:sc=0.000515 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= -2.93! USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 5.548 7.537 0.083 1.00 0.00 N ATOM 2 CA SER A 1 6.688 6.668 -0.327 1.00 0.00 C ATOM 3 C SER A 1 6.413 5.221 0.088 1.00 0.00 C ATOM 4 O SER A 1 6.003 4.957 1.200 1.00 0.00 O ATOM 5 CB SER A 1 7.970 7.157 0.348 1.00 0.00 C ATOM 6 OG SER A 1 8.168 6.436 1.557 1.00 0.00 O ATOM 0 H1 SER A 1 5.809 8.535 -0.046 1.00 0.00 H new ATOM 0 H2 SER A 1 4.717 7.318 -0.502 1.00 0.00 H new ATOM 0 H3 SER A 1 5.322 7.364 1.083 1.00 0.00 H new ATOM 0 HA SER A 1 6.804 6.715 -1.410 1.00 0.00 H new ATOM 0 HB2 SER A 1 8.822 7.015 -0.317 1.00 0.00 H new ATOM 0 HB3 SER A 1 7.901 8.225 0.555 1.00 0.00 H new ATOM 0 HG SER A 1 8.990 6.746 1.992 1.00 0.00 H new ATOM 14 N PRO A 2 6.669 4.334 -0.836 1.00 0.00 N ATOM 15 CA PRO A 2 6.486 2.889 -0.653 1.00 0.00 C ATOM 16 C PRO A 2 7.481 2.281 0.310 1.00 0.00 C ATOM 17 O PRO A 2 8.678 2.477 0.236 1.00 0.00 O ATOM 18 CB PRO A 2 6.524 2.333 -2.068 1.00 0.00 C ATOM 19 CG PRO A 2 7.144 3.425 -2.968 1.00 0.00 C ATOM 20 CD PRO A 2 7.186 4.706 -2.163 1.00 0.00 C ATOM 0 HA PRO A 2 5.544 2.636 -0.165 1.00 0.00 H new ATOM 0 HB2 PRO A 2 7.117 1.419 -2.107 1.00 0.00 H new ATOM 0 HB3 PRO A 2 5.521 2.077 -2.408 1.00 0.00 H new ATOM 0 HG2 PRO A 2 8.147 3.138 -3.284 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.551 3.559 -3.872 1.00 0.00 H new ATOM 0 HD2 PRO A 2 8.201 5.098 -2.096 1.00 0.00 H new ATOM 0 HD3 PRO A 2 6.574 5.482 -2.623 1.00 0.00 H new ATOM 28 N CYS A 3 6.933 1.576 1.259 1.00 0.00 N ATOM 29 CA CYS A 3 7.739 0.956 2.325 1.00 0.00 C ATOM 30 C CYS A 3 8.539 -0.240 1.801 1.00 0.00 C ATOM 31 O CYS A 3 8.742 -0.401 0.614 1.00 0.00 O ATOM 32 CB CYS A 3 6.798 0.541 3.465 1.00 0.00 C ATOM 33 SG CYS A 3 5.356 -0.385 2.845 1.00 0.00 S ATOM 0 H CYS A 3 5.930 1.404 1.334 1.00 0.00 H new ATOM 0 HA CYS A 3 8.468 1.677 2.695 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.343 -0.072 4.182 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.459 1.429 3.998 1.00 0.00 H new ATOM 38 N GLN A 4 9.029 -1.051 2.696 1.00 0.00 N ATOM 39 CA GLN A 4 9.871 -2.225 2.290 1.00 0.00 C ATOM 40 C GLN A 4 9.009 -3.425 1.904 1.00 0.00 C ATOM 41 O GLN A 4 9.481 -4.542 1.817 1.00 0.00 O ATOM 42 CB GLN A 4 10.760 -2.619 3.458 1.00 0.00 C ATOM 43 CG GLN A 4 9.891 -3.057 4.638 1.00 0.00 C ATOM 44 CD GLN A 4 9.874 -4.585 4.721 1.00 0.00 C ATOM 45 OE1 GLN A 4 10.778 -5.240 4.242 1.00 0.00 O ATOM 46 NE2 GLN A 4 8.876 -5.184 5.312 1.00 0.00 N ATOM 0 H GLN A 4 8.884 -0.955 3.701 1.00 0.00 H new ATOM 0 HA GLN A 4 10.466 -1.936 1.424 1.00 0.00 H new ATOM 0 HB2 GLN A 4 11.427 -3.429 3.164 1.00 0.00 H new ATOM 0 HB3 GLN A 4 11.389 -1.778 3.749 1.00 0.00 H new ATOM 0 HG2 GLN A 4 10.280 -2.636 5.565 1.00 0.00 H new ATOM 0 HG3 GLN A 4 8.876 -2.678 4.517 1.00 0.00 H new ATOM 0 HE21 GLN A 4 8.117 -4.634 5.714 1.00 0.00 H new ATOM 0 HE22 GLN A 4 8.855 -6.202 5.372 1.00 0.00 H new ATOM 55 N LYS A 5 7.763 -3.205 1.671 1.00 0.00 N ATOM 56 CA LYS A 5 6.857 -4.326 1.284 1.00 0.00 C ATOM 57 C LYS A 5 5.949 -3.866 0.147 1.00 0.00 C ATOM 58 O LYS A 5 5.016 -4.542 -0.237 1.00 0.00 O ATOM 59 CB LYS A 5 5.995 -4.706 2.483 1.00 0.00 C ATOM 60 CG LYS A 5 6.451 -6.055 3.042 1.00 0.00 C ATOM 61 CD LYS A 5 5.331 -6.661 3.894 1.00 0.00 C ATOM 62 CE LYS A 5 5.369 -8.187 3.784 1.00 0.00 C ATOM 63 NZ LYS A 5 4.786 -8.606 2.478 1.00 0.00 N ATOM 0 H LYS A 5 7.316 -2.290 1.729 1.00 0.00 H new ATOM 0 HA LYS A 5 7.448 -5.184 0.963 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.069 -3.939 3.254 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.947 -4.760 2.187 1.00 0.00 H new ATOM 0 HG2 LYS A 5 6.708 -6.731 2.226 1.00 0.00 H new ATOM 0 HG3 LYS A 5 7.351 -5.926 3.644 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.448 -6.359 4.935 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.363 -6.286 3.560 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.396 -8.543 3.867 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.809 -8.635 4.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.561 -9.621 2.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.917 -8.064 2.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.472 -8.426 1.718 1.00 0.00 H new ATOM 77 N CYS A 6 6.204 -2.703 -0.367 1.00 0.00 N ATOM 78 CA CYS A 6 5.365 -2.148 -1.447 1.00 0.00 C ATOM 79 C CYS A 6 6.118 -2.170 -2.772 1.00 0.00 C ATOM 80 O CYS A 6 5.529 -2.254 -3.831 1.00 0.00 O ATOM 81 CB CYS A 6 5.081 -0.707 -1.082 1.00 0.00 C ATOM 82 SG CYS A 6 3.381 -0.549 -0.529 1.00 0.00 S ATOM 0 H CYS A 6 6.976 -2.103 -0.076 1.00 0.00 H new ATOM 0 HA CYS A 6 4.452 -2.734 -1.555 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.761 -0.380 -0.296 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.255 -0.062 -1.943 1.00 0.00 H new ATOM 87 N THR A 7 7.414 -2.064 -2.728 1.00 0.00 N ATOM 88 CA THR A 7 8.187 -2.046 -3.999 1.00 0.00 C ATOM 89 C THR A 7 7.746 -3.199 -4.874 1.00 0.00 C ATOM 90 O THR A 7 6.814 -3.079 -5.644 1.00 0.00 O ATOM 91 CB THR A 7 9.685 -2.143 -3.702 1.00 0.00 C ATOM 92 OG1 THR A 7 10.090 -1.004 -2.956 1.00 0.00 O ATOM 93 CG2 THR A 7 10.468 -2.203 -5.014 1.00 0.00 C ATOM 0 H THR A 7 7.969 -1.990 -1.875 1.00 0.00 H new ATOM 0 HA THR A 7 7.999 -1.110 -4.525 1.00 0.00 H new ATOM 0 HB THR A 7 9.884 -3.046 -3.126 1.00 0.00 H new ATOM 0 HG1 THR A 7 11.049 -1.064 -2.762 1.00 0.00 H new ATOM 0 HG21 THR A 7 11.534 -2.272 -4.799 1.00 0.00 H new ATOM 0 HG22 THR A 7 10.156 -3.078 -5.584 1.00 0.00 H new ATOM 0 HG23 THR A 7 10.273 -1.302 -5.596 1.00 0.00 H new ATOM 101 N SER A 8 8.367 -4.324 -4.753 1.00 0.00 N ATOM 102 CA SER A 8 7.924 -5.471 -5.569 1.00 0.00 C ATOM 103 C SER A 8 6.857 -6.204 -4.769 1.00 0.00 C ATOM 104 O SER A 8 6.707 -7.405 -4.870 1.00 0.00 O ATOM 105 CB SER A 8 9.103 -6.407 -5.838 1.00 0.00 C ATOM 106 OG SER A 8 9.187 -7.367 -4.793 1.00 0.00 O ATOM 0 H SER A 8 9.156 -4.500 -4.131 1.00 0.00 H new ATOM 0 HA SER A 8 7.531 -5.135 -6.528 1.00 0.00 H new ATOM 0 HB2 SER A 8 8.974 -6.907 -6.798 1.00 0.00 H new ATOM 0 HB3 SER A 8 10.029 -5.836 -5.898 1.00 0.00 H new ATOM 0 HG SER A 8 8.390 -7.937 -4.808 1.00 0.00 H new ATOM 112 N GLY A 9 6.121 -5.491 -3.944 1.00 0.00 N ATOM 113 CA GLY A 9 5.088 -6.191 -3.127 1.00 0.00 C ATOM 114 C GLY A 9 3.888 -5.289 -2.807 1.00 0.00 C ATOM 115 O GLY A 9 3.197 -5.512 -1.832 1.00 0.00 O ATOM 0 H GLY A 9 6.191 -4.483 -3.806 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.742 -7.075 -3.663 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.538 -6.537 -2.196 1.00 0.00 H new ATOM 119 N CYS A 10 3.599 -4.292 -3.602 1.00 0.00 N ATOM 120 CA CYS A 10 2.409 -3.449 -3.277 1.00 0.00 C ATOM 121 C CYS A 10 1.187 -4.363 -3.224 1.00 0.00 C ATOM 122 O CYS A 10 0.642 -4.749 -4.239 1.00 0.00 O ATOM 123 CB CYS A 10 2.194 -2.372 -4.340 1.00 0.00 C ATOM 124 SG CYS A 10 0.925 -1.214 -3.756 1.00 0.00 S ATOM 0 H CYS A 10 4.118 -4.029 -4.440 1.00 0.00 H new ATOM 0 HA CYS A 10 2.566 -2.950 -2.321 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.127 -1.842 -4.534 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.884 -2.827 -5.281 1.00 0.00 H new ATOM 129 N LYS A 11 0.774 -4.740 -2.049 1.00 0.00 N ATOM 130 CA LYS A 11 -0.392 -5.665 -1.930 1.00 0.00 C ATOM 131 C LYS A 11 -1.701 -4.887 -1.751 1.00 0.00 C ATOM 132 O LYS A 11 -2.767 -5.469 -1.733 1.00 0.00 O ATOM 133 CB LYS A 11 -0.178 -6.576 -0.718 1.00 0.00 C ATOM 134 CG LYS A 11 -1.002 -7.855 -0.878 1.00 0.00 C ATOM 135 CD LYS A 11 -0.824 -8.729 0.367 1.00 0.00 C ATOM 136 CE LYS A 11 -1.974 -9.733 0.460 1.00 0.00 C ATOM 137 NZ LYS A 11 -2.634 -9.609 1.791 1.00 0.00 N ATOM 0 H LYS A 11 1.191 -4.450 -1.164 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.466 -6.253 -2.845 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.879 -6.824 -0.620 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.470 -6.057 0.195 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.055 -7.608 -1.016 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.683 -8.399 -1.767 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.129 -9.256 0.320 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.800 -8.105 1.261 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.697 -9.549 -0.335 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.598 -10.747 0.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.416 -10.291 1.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.941 -9.805 2.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.006 -8.644 1.906 1.00 0.00 H new ATOM 151 N CYS A 12 -1.648 -3.591 -1.602 1.00 0.00 N ATOM 152 CA CYS A 12 -2.883 -2.824 -1.411 1.00 0.00 C ATOM 153 C CYS A 12 -3.627 -2.663 -2.737 1.00 0.00 C ATOM 154 O CYS A 12 -3.144 -2.040 -3.662 1.00 0.00 O ATOM 155 CB CYS A 12 -2.516 -1.447 -0.882 1.00 0.00 C ATOM 156 SG CYS A 12 -1.105 -1.538 0.246 1.00 0.00 S ATOM 0 H CYS A 12 -0.790 -3.039 -1.606 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.528 -3.352 -0.709 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.278 -0.786 -1.715 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.372 -1.013 -0.365 1.00 0.00 H new ATOM 161 N ALA A 13 -4.814 -3.193 -2.824 1.00 0.00 N ATOM 162 CA ALA A 13 -5.608 -3.041 -4.074 1.00 0.00 C ATOM 163 C ALA A 13 -6.506 -1.815 -3.904 1.00 0.00 C ATOM 164 O ALA A 13 -6.910 -1.177 -4.856 1.00 0.00 O ATOM 165 CB ALA A 13 -6.467 -4.288 -4.296 1.00 0.00 C ATOM 0 H ALA A 13 -5.269 -3.726 -2.083 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.951 -2.918 -4.935 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.046 -4.172 -5.212 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.823 -5.163 -4.382 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.145 -4.418 -3.452 1.00 0.00 H new ATOM 171 N THR A 14 -6.796 -1.482 -2.677 1.00 0.00 N ATOM 172 CA THR A 14 -7.644 -0.297 -2.378 1.00 0.00 C ATOM 173 C THR A 14 -7.225 0.237 -1.008 1.00 0.00 C ATOM 174 O THR A 14 -6.312 -0.277 -0.398 1.00 0.00 O ATOM 175 CB THR A 14 -9.118 -0.709 -2.344 1.00 0.00 C ATOM 176 OG1 THR A 14 -9.233 -2.012 -1.788 1.00 0.00 O ATOM 177 CG2 THR A 14 -9.685 -0.708 -3.765 1.00 0.00 C ATOM 0 H THR A 14 -6.474 -1.992 -1.854 1.00 0.00 H new ATOM 0 HA THR A 14 -7.517 0.468 -3.144 1.00 0.00 H new ATOM 0 HB THR A 14 -9.677 -0.001 -1.732 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.177 -2.275 -1.764 1.00 0.00 H new ATOM 0 HG21 THR A 14 -10.734 -1.002 -3.738 1.00 0.00 H new ATOM 0 HG22 THR A 14 -9.599 0.292 -4.190 1.00 0.00 H new ATOM 0 HG23 THR A 14 -9.126 -1.414 -4.380 1.00 0.00 H new ATOM 185 N LYS A 15 -7.872 1.251 -0.510 1.00 0.00 N ATOM 186 CA LYS A 15 -7.477 1.777 0.829 1.00 0.00 C ATOM 187 C LYS A 15 -7.880 0.764 1.902 1.00 0.00 C ATOM 188 O LYS A 15 -7.396 0.801 3.016 1.00 0.00 O ATOM 189 CB LYS A 15 -8.180 3.113 1.091 1.00 0.00 C ATOM 190 CG LYS A 15 -8.262 3.916 -0.208 1.00 0.00 C ATOM 191 CD LYS A 15 -7.873 5.370 0.065 1.00 0.00 C ATOM 192 CE LYS A 15 -8.637 6.291 -0.888 1.00 0.00 C ATOM 193 NZ LYS A 15 -8.031 6.213 -2.247 1.00 0.00 N ATOM 0 H LYS A 15 -8.647 1.735 -0.963 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.399 1.933 0.856 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.181 2.937 1.485 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.635 3.680 1.846 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.597 3.485 -0.957 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -9.273 3.869 -0.614 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.100 5.630 1.099 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.799 5.501 -0.068 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.687 6.000 -0.929 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.605 7.317 -0.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.550 6.839 -2.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.036 6.511 -2.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.084 5.234 -2.595 1.00 0.00 H new ATOM 207 N GLU A 16 -8.754 -0.149 1.574 1.00 0.00 N ATOM 208 CA GLU A 16 -9.173 -1.169 2.575 1.00 0.00 C ATOM 209 C GLU A 16 -7.973 -2.059 2.905 1.00 0.00 C ATOM 210 O GLU A 16 -7.769 -2.452 4.036 1.00 0.00 O ATOM 211 CB GLU A 16 -10.303 -2.024 1.996 1.00 0.00 C ATOM 212 CG GLU A 16 -11.655 -1.416 2.377 1.00 0.00 C ATOM 213 CD GLU A 16 -12.756 -2.040 1.517 1.00 0.00 C ATOM 214 OE1 GLU A 16 -12.853 -3.256 1.505 1.00 0.00 O ATOM 215 OE2 GLU A 16 -13.482 -1.291 0.884 1.00 0.00 O ATOM 0 H GLU A 16 -9.195 -0.232 0.658 1.00 0.00 H new ATOM 0 HA GLU A 16 -9.528 -0.675 3.480 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -10.211 -2.080 0.911 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -10.232 -3.044 2.375 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -11.860 -1.592 3.433 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -11.634 -0.336 2.232 1.00 0.00 H new ATOM 222 N GLU A 17 -7.173 -2.372 1.921 1.00 0.00 N ATOM 223 CA GLU A 17 -5.979 -3.227 2.169 1.00 0.00 C ATOM 224 C GLU A 17 -4.776 -2.332 2.470 1.00 0.00 C ATOM 225 O GLU A 17 -3.839 -2.734 3.129 1.00 0.00 O ATOM 226 CB GLU A 17 -5.688 -4.074 0.929 1.00 0.00 C ATOM 227 CG GLU A 17 -7.005 -4.534 0.300 1.00 0.00 C ATOM 228 CD GLU A 17 -6.724 -5.658 -0.699 1.00 0.00 C ATOM 229 OE1 GLU A 17 -5.560 -5.936 -0.935 1.00 0.00 O ATOM 230 OE2 GLU A 17 -7.677 -6.221 -1.210 1.00 0.00 O ATOM 0 H GLU A 17 -7.296 -2.071 0.954 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.169 -3.885 3.017 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.112 -3.495 0.208 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.082 -4.938 1.201 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.689 -4.883 1.074 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.492 -3.699 -0.203 1.00 0.00 H new ATOM 237 N CYS A 18 -4.797 -1.118 1.988 1.00 0.00 N ATOM 238 CA CYS A 18 -3.663 -0.189 2.245 1.00 0.00 C ATOM 239 C CYS A 18 -3.544 0.087 3.727 1.00 0.00 C ATOM 240 O CYS A 18 -2.474 0.159 4.265 1.00 0.00 O ATOM 241 CB CYS A 18 -3.917 1.135 1.556 1.00 0.00 C ATOM 242 SG CYS A 18 -2.415 2.135 1.671 1.00 0.00 S ATOM 0 H CYS A 18 -5.554 -0.730 1.426 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.752 -0.653 1.868 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.186 0.974 0.512 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.754 1.652 2.025 1.00 0.00 H new ATOM 247 N SER A 19 -4.642 0.241 4.388 1.00 0.00 N ATOM 248 CA SER A 19 -4.592 0.521 5.853 1.00 0.00 C ATOM 249 C SER A 19 -3.892 -0.640 6.552 1.00 0.00 C ATOM 250 O SER A 19 -3.546 -0.573 7.715 1.00 0.00 O ATOM 251 CB SER A 19 -6.014 0.661 6.396 1.00 0.00 C ATOM 252 OG SER A 19 -6.737 1.584 5.593 1.00 0.00 O ATOM 0 H SER A 19 -5.578 0.187 3.986 1.00 0.00 H new ATOM 0 HA SER A 19 -4.047 1.447 6.035 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.513 -0.308 6.394 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.988 1.004 7.430 1.00 0.00 H new ATOM 0 HG SER A 19 -7.042 1.137 4.776 1.00 0.00 H new ATOM 258 N LYS A 20 -3.713 -1.713 5.845 1.00 0.00 N ATOM 259 CA LYS A 20 -3.081 -2.910 6.413 1.00 0.00 C ATOM 260 C LYS A 20 -1.552 -2.780 6.468 1.00 0.00 C ATOM 261 O LYS A 20 -0.949 -3.005 7.498 1.00 0.00 O ATOM 262 CB LYS A 20 -3.479 -4.071 5.515 1.00 0.00 C ATOM 263 CG LYS A 20 -3.170 -5.387 6.216 1.00 0.00 C ATOM 264 CD LYS A 20 -3.565 -6.557 5.312 1.00 0.00 C ATOM 265 CE LYS A 20 -3.280 -7.878 6.031 1.00 0.00 C ATOM 266 NZ LYS A 20 -1.841 -8.230 5.872 1.00 0.00 N ATOM 0 H LYS A 20 -3.990 -1.805 4.868 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.412 -3.059 7.441 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.542 -4.014 5.279 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.939 -4.015 4.570 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.108 -5.442 6.456 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.713 -5.444 7.159 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.622 -6.491 5.056 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.007 -6.512 4.377 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.529 -7.790 7.088 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.907 -8.670 5.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.647 -9.127 6.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.618 -8.331 4.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.252 -7.478 6.283 1.00 0.00 H new ATOM 280 N THR A 21 -0.911 -2.447 5.381 1.00 0.00 N ATOM 281 CA THR A 21 0.581 -2.345 5.417 1.00 0.00 C ATOM 282 C THR A 21 1.020 -0.889 5.487 1.00 0.00 C ATOM 283 O THR A 21 2.147 -0.578 5.820 1.00 0.00 O ATOM 284 CB THR A 21 1.173 -3.000 4.167 1.00 0.00 C ATOM 285 OG1 THR A 21 2.554 -2.682 4.076 1.00 0.00 O ATOM 286 CG2 THR A 21 0.446 -2.484 2.925 1.00 0.00 C ATOM 0 H THR A 21 -1.345 -2.243 4.481 1.00 0.00 H new ATOM 0 HA THR A 21 0.942 -2.860 6.307 1.00 0.00 H new ATOM 0 HB THR A 21 1.053 -4.081 4.232 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.934 -3.102 3.277 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.869 -2.951 2.036 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.614 -2.730 2.995 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.564 -1.403 2.857 1.00 0.00 H new ATOM 294 N CYS A 22 0.136 -0.003 5.187 1.00 0.00 N ATOM 295 CA CYS A 22 0.484 1.454 5.243 1.00 0.00 C ATOM 296 C CYS A 22 -0.762 2.283 5.562 1.00 0.00 C ATOM 297 O CYS A 22 -1.769 2.194 4.894 1.00 0.00 O ATOM 298 CB CYS A 22 1.076 1.948 3.909 1.00 0.00 C ATOM 299 SG CYS A 22 1.290 0.587 2.733 1.00 0.00 S ATOM 0 H CYS A 22 -0.821 -0.210 4.902 1.00 0.00 H new ATOM 0 HA CYS A 22 1.231 1.578 6.027 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.421 2.704 3.477 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.038 2.427 4.092 1.00 0.00 H new ATOM 304 N THR A 23 -0.700 3.111 6.563 1.00 0.00 N ATOM 305 CA THR A 23 -1.884 3.950 6.901 1.00 0.00 C ATOM 306 C THR A 23 -2.200 4.900 5.748 1.00 0.00 C ATOM 307 O THR A 23 -3.225 5.552 5.726 1.00 0.00 O ATOM 308 CB THR A 23 -1.579 4.768 8.152 1.00 0.00 C ATOM 309 OG1 THR A 23 -0.993 3.927 9.135 1.00 0.00 O ATOM 310 CG2 THR A 23 -2.872 5.376 8.701 1.00 0.00 C ATOM 0 H THR A 23 0.115 3.245 7.161 1.00 0.00 H new ATOM 0 HA THR A 23 -2.742 3.301 7.077 1.00 0.00 H new ATOM 0 HB THR A 23 -0.886 5.570 7.899 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.795 4.452 9.939 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.649 5.959 9.594 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.318 6.024 7.947 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.571 4.578 8.953 1.00 0.00 H new ATOM 318 N LYS A 24 -1.320 4.990 4.803 1.00 0.00 N ATOM 319 CA LYS A 24 -1.547 5.911 3.649 1.00 0.00 C ATOM 320 C LYS A 24 -0.991 5.299 2.351 1.00 0.00 C ATOM 321 O LYS A 24 -0.256 4.333 2.384 1.00 0.00 O ATOM 322 CB LYS A 24 -0.840 7.245 3.921 1.00 0.00 C ATOM 323 CG LYS A 24 0.354 7.021 4.852 1.00 0.00 C ATOM 324 CD LYS A 24 1.433 6.228 4.114 1.00 0.00 C ATOM 325 CE LYS A 24 2.742 6.289 4.901 1.00 0.00 C ATOM 326 NZ LYS A 24 2.682 5.330 6.040 1.00 0.00 N ATOM 0 H LYS A 24 -0.446 4.466 4.772 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.619 6.070 3.532 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.503 7.686 2.983 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.537 7.951 4.373 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.755 7.979 5.184 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.037 6.481 5.744 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.118 5.192 3.992 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.579 6.636 3.114 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.582 6.045 4.250 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.909 7.300 5.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.572 5.371 6.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.890 5.582 6.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.542 4.366 5.675 1.00 0.00 H new ATOM 340 N PRO A 25 -1.359 5.905 1.244 1.00 0.00 N ATOM 341 CA PRO A 25 -0.920 5.480 -0.104 1.00 0.00 C ATOM 342 C PRO A 25 0.505 5.898 -0.362 1.00 0.00 C ATOM 343 O PRO A 25 0.798 7.034 -0.679 1.00 0.00 O ATOM 344 CB PRO A 25 -1.888 6.201 -1.046 1.00 0.00 C ATOM 345 CG PRO A 25 -2.448 7.407 -0.258 1.00 0.00 C ATOM 346 CD PRO A 25 -2.254 7.085 1.235 1.00 0.00 C ATOM 0 HA PRO A 25 -0.937 4.398 -0.234 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -1.376 6.532 -1.950 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -2.692 5.535 -1.360 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -1.924 8.324 -0.528 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -3.502 7.564 -0.487 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -1.809 7.925 1.768 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -3.205 6.866 1.721 1.00 0.00 H new ATOM 354 N CYS A 26 1.384 4.952 -0.252 1.00 0.00 N ATOM 355 CA CYS A 26 2.803 5.208 -0.528 1.00 0.00 C ATOM 356 C CYS A 26 2.878 5.789 -1.941 1.00 0.00 C ATOM 357 O CYS A 26 1.903 6.279 -2.471 1.00 0.00 O ATOM 358 CB CYS A 26 3.553 3.874 -0.478 1.00 0.00 C ATOM 359 SG CYS A 26 3.809 3.355 1.249 1.00 0.00 S ATOM 0 H CYS A 26 1.168 3.994 0.024 1.00 0.00 H new ATOM 0 HA CYS A 26 3.243 5.894 0.196 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.988 3.111 -1.014 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.515 3.971 -0.982 1.00 0.00 H new ATOM 364 N SER A 27 3.995 5.721 -2.582 1.00 0.00 N ATOM 365 CA SER A 27 4.050 6.263 -3.961 1.00 0.00 C ATOM 366 C SER A 27 3.501 5.220 -4.943 1.00 0.00 C ATOM 367 O SER A 27 3.774 5.285 -6.126 1.00 0.00 O ATOM 368 CB SER A 27 5.495 6.603 -4.326 1.00 0.00 C ATOM 369 OG SER A 27 6.160 5.426 -4.764 1.00 0.00 O ATOM 0 H SER A 27 4.863 5.322 -2.224 1.00 0.00 H new ATOM 0 HA SER A 27 3.445 7.168 -4.017 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.515 7.359 -5.111 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.010 7.025 -3.463 1.00 0.00 H new ATOM 0 HG SER A 27 7.086 5.642 -5.000 1.00 0.00 H new ATOM 375 N CYS A 28 2.748 4.238 -4.485 1.00 0.00 N ATOM 376 CA CYS A 28 2.245 3.215 -5.468 1.00 0.00 C ATOM 377 C CYS A 28 0.835 2.719 -5.142 1.00 0.00 C ATOM 378 O CYS A 28 0.142 2.234 -6.014 1.00 0.00 O ATOM 379 CB CYS A 28 3.171 2.011 -5.456 1.00 0.00 C ATOM 380 SG CYS A 28 3.724 1.733 -3.765 1.00 0.00 S ATOM 0 H CYS A 28 2.469 4.103 -3.513 1.00 0.00 H new ATOM 0 HA CYS A 28 2.220 3.703 -6.443 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.652 1.130 -5.835 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.025 2.184 -6.110 1.00 0.00 H new ATOM 385 N CYS A 29 0.400 2.797 -3.918 1.00 0.00 N ATOM 386 CA CYS A 29 -0.942 2.304 -3.596 1.00 0.00 C ATOM 387 C CYS A 29 -1.977 3.130 -4.414 1.00 0.00 C ATOM 388 O CYS A 29 -1.662 3.538 -5.513 1.00 0.00 O ATOM 389 CB CYS A 29 -1.131 2.443 -2.098 1.00 0.00 C ATOM 390 SG CYS A 29 0.376 2.058 -1.158 1.00 0.00 S ATOM 0 H CYS A 29 0.925 3.183 -3.133 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.080 1.256 -3.861 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.446 3.461 -1.869 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.934 1.781 -1.775 1.00 0.00 H new ATOM 395 N PRO A 30 -3.183 3.360 -3.910 1.00 0.00 N ATOM 396 CA PRO A 30 -4.193 4.121 -4.672 1.00 0.00 C ATOM 397 C PRO A 30 -3.864 5.615 -4.672 1.00 0.00 C ATOM 398 O PRO A 30 -2.906 6.053 -4.067 1.00 0.00 O ATOM 399 CB PRO A 30 -5.496 3.847 -3.921 1.00 0.00 C ATOM 400 CG PRO A 30 -5.084 3.437 -2.492 1.00 0.00 C ATOM 401 CD PRO A 30 -3.662 2.920 -2.581 1.00 0.00 C ATOM 0 HA PRO A 30 -4.242 3.828 -5.721 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -6.131 4.733 -3.905 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -6.066 3.054 -4.405 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -5.145 4.287 -1.813 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -5.752 2.669 -2.102 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -3.042 3.327 -1.782 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.629 1.834 -2.488 1.00 0.00 H new ATOM 409 N LYS A 31 -4.652 6.398 -5.356 1.00 0.00 N ATOM 410 CA LYS A 31 -4.391 7.862 -5.410 1.00 0.00 C ATOM 411 C LYS A 31 -5.581 8.614 -4.810 1.00 0.00 C ATOM 412 O LYS A 31 -5.783 8.506 -3.612 1.00 0.00 O ATOM 413 CB LYS A 31 -4.201 8.282 -6.869 1.00 0.00 C ATOM 414 CG LYS A 31 -3.399 9.582 -6.930 1.00 0.00 C ATOM 415 CD LYS A 31 -1.923 9.259 -7.169 1.00 0.00 C ATOM 416 CE LYS A 31 -1.485 9.837 -8.516 1.00 0.00 C ATOM 417 NZ LYS A 31 -0.781 11.132 -8.297 1.00 0.00 N ATOM 418 OXT LYS A 31 -6.270 9.286 -5.560 1.00 0.00 O ATOM 0 H LYS A 31 -5.468 6.085 -5.881 1.00 0.00 H new ATOM 0 HA LYS A 31 -3.492 8.098 -4.841 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.682 7.497 -7.419 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -5.171 8.419 -7.348 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -3.777 10.218 -7.730 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -3.515 10.137 -5.999 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -1.314 9.676 -6.367 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -1.769 8.180 -7.157 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.827 9.135 -9.028 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.353 9.987 -9.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.483 11.525 -9.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.423 11.801 -7.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.056 10.976 -7.699 1.00 0.00 H new TER 432 LYS A 31 HETATM 433 CD CD A 101 -0.422 0.801 0.885 1.00 0.00 CD HETATM 434 CD CD A 102 2.025 0.549 -2.331 1.00 0.00 CD HETATM 435 CD CD A 106 3.501 0.846 1.570 1.00 0.00 CD