USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 233 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 MET CE :methyl 143:sc= -0.0924 (180deg=-0.752) USER MOD Single : A 1 MET N :NH3+ 156:sc= -0.0376 (180deg=-0.453) USER MOD Single : A 2 LYS NZ :NH3+ -162:sc= -0.0855 (180deg=-0.702) USER MOD Single : A 4 TYR OH : rot -15:sc= -1.12 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl 158:sc= -0.106 (180deg=-0.616) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 161:sc= -0.043 (180deg=-0.411) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.609 3.211 1.550 1.00 1.00 N ATOM 2 CA MET A 1 12.589 4.671 1.254 1.00 1.00 C ATOM 3 C MET A 1 11.448 5.325 2.036 1.00 1.00 C ATOM 4 O MET A 1 10.851 4.711 2.919 1.00 1.00 O ATOM 5 CB MET A 1 12.404 4.877 -0.270 1.00 1.00 C ATOM 6 CG MET A 1 11.252 3.990 -0.793 1.00 1.00 C ATOM 7 SD MET A 1 10.821 4.467 -2.494 1.00 1.00 S ATOM 8 CE MET A 1 12.400 4.086 -3.298 1.00 1.00 C ATOM 0 H1 MET A 1 13.069 2.704 0.767 1.00 1.00 H new ATOM 0 H2 MET A 1 13.138 3.042 2.430 1.00 1.00 H new ATOM 0 H3 MET A 1 11.634 2.866 1.660 1.00 1.00 H new ATOM 0 HA MET A 1 13.528 5.134 1.556 1.00 1.00 H new ATOM 0 HB2 MET A 1 12.189 5.925 -0.479 1.00 1.00 H new ATOM 0 HB3 MET A 1 13.328 4.630 -0.792 1.00 1.00 H new ATOM 0 HG2 MET A 1 11.548 2.941 -0.765 1.00 1.00 H new ATOM 0 HG3 MET A 1 10.381 4.093 -0.146 1.00 1.00 H new ATOM 0 HE1 MET A 1 12.213 3.678 -4.292 1.00 1.00 H new ATOM 0 HE2 MET A 1 12.993 4.996 -3.385 1.00 1.00 H new ATOM 0 HE3 MET A 1 12.945 3.354 -2.702 1.00 1.00 H new ATOM 20 N LYS A 2 11.157 6.581 1.702 1.00 1.00 N ATOM 21 CA LYS A 2 10.093 7.335 2.365 1.00 1.00 C ATOM 22 C LYS A 2 8.730 6.742 2.022 1.00 1.00 C ATOM 23 O LYS A 2 7.724 7.102 2.633 1.00 1.00 O ATOM 24 CB LYS A 2 10.143 8.807 1.909 1.00 1.00 C ATOM 25 CG LYS A 2 11.477 9.442 2.336 1.00 1.00 C ATOM 26 CD LYS A 2 11.509 10.921 1.921 1.00 1.00 C ATOM 27 CE LYS A 2 12.860 11.540 2.306 1.00 1.00 C ATOM 28 NZ LYS A 2 13.085 11.369 3.769 1.00 1.00 N ATOM 0 H LYS A 2 11.645 7.101 0.973 1.00 1.00 H new ATOM 0 HA LYS A 2 10.241 7.279 3.443 1.00 1.00 H new ATOM 0 HB2 LYS A 2 10.033 8.865 0.826 1.00 1.00 H new ATOM 0 HB3 LYS A 2 9.311 9.360 2.345 1.00 1.00 H new ATOM 0 HG2 LYS A 2 11.602 9.355 3.415 1.00 1.00 H new ATOM 0 HG3 LYS A 2 12.308 8.908 1.875 1.00 1.00 H new ATOM 0 HD2 LYS A 2 11.351 11.010 0.846 1.00 1.00 H new ATOM 0 HD3 LYS A 2 10.698 11.463 2.408 1.00 1.00 H new ATOM 0 HE2 LYS A 2 13.664 11.063 1.745 1.00 1.00 H new ATOM 0 HE3 LYS A 2 12.875 12.598 2.046 1.00 1.00 H new ATOM 0 HZ1 LYS A 2 13.821 12.031 4.087 1.00 1.00 H new ATOM 0 HZ2 LYS A 2 12.201 11.563 4.281 1.00 1.00 H new ATOM 0 HZ3 LYS A 2 13.390 10.394 3.962 1.00 1.00 H new ATOM 42 N PHE A 3 8.709 5.864 1.017 1.00 1.00 N ATOM 43 CA PHE A 3 7.471 5.227 0.546 1.00 1.00 C ATOM 44 C PHE A 3 6.505 6.267 -0.036 1.00 1.00 C ATOM 45 O PHE A 3 5.536 5.918 -0.712 1.00 1.00 O ATOM 46 CB PHE A 3 6.784 4.435 1.675 1.00 1.00 C ATOM 47 CG PHE A 3 7.774 3.431 2.258 1.00 1.00 C ATOM 48 CD1 PHE A 3 8.142 2.305 1.495 1.00 1.00 C ATOM 49 CD2 PHE A 3 8.330 3.611 3.540 1.00 1.00 C ATOM 50 CE1 PHE A 3 9.050 1.375 2.010 1.00 1.00 C ATOM 51 CE2 PHE A 3 9.239 2.673 4.048 1.00 1.00 C ATOM 52 CZ PHE A 3 9.598 1.557 3.283 1.00 1.00 C ATOM 0 H PHE A 3 9.543 5.574 0.507 1.00 1.00 H new ATOM 0 HA PHE A 3 7.744 4.527 -0.244 1.00 1.00 H new ATOM 0 HB2 PHE A 3 6.437 5.115 2.453 1.00 1.00 H new ATOM 0 HB3 PHE A 3 5.906 3.916 1.290 1.00 1.00 H new ATOM 0 HD1 PHE A 3 7.722 2.160 0.511 1.00 1.00 H new ATOM 0 HD2 PHE A 3 8.056 4.472 4.131 1.00 1.00 H new ATOM 0 HE1 PHE A 3 9.329 0.513 1.422 1.00 1.00 H new ATOM 0 HE2 PHE A 3 9.663 2.811 5.031 1.00 1.00 H new ATOM 0 HZ PHE A 3 10.299 0.836 3.677 1.00 1.00 H new ATOM 62 N TYR A 4 6.797 7.548 0.207 1.00 1.00 N ATOM 63 CA TYR A 4 5.998 8.659 -0.302 1.00 1.00 C ATOM 64 C TYR A 4 6.357 8.864 -1.778 1.00 1.00 C ATOM 65 O TYR A 4 5.656 9.554 -2.518 1.00 1.00 O ATOM 66 CB TYR A 4 6.304 9.911 0.586 1.00 1.00 C ATOM 67 CG TYR A 4 6.191 11.223 -0.192 1.00 1.00 C ATOM 68 CD1 TYR A 4 7.286 11.657 -0.956 1.00 1.00 C ATOM 69 CD2 TYR A 4 5.026 11.997 -0.144 1.00 1.00 C ATOM 70 CE1 TYR A 4 7.219 12.853 -1.668 1.00 1.00 C ATOM 71 CE2 TYR A 4 4.959 13.201 -0.862 1.00 1.00 C ATOM 72 CZ TYR A 4 6.057 13.628 -1.622 1.00 1.00 C ATOM 73 OH TYR A 4 5.993 14.815 -2.322 1.00 1.00 O ATOM 0 H TYR A 4 7.599 7.842 0.765 1.00 1.00 H new ATOM 0 HA TYR A 4 4.926 8.469 -0.250 1.00 1.00 H new ATOM 0 HB2 TYR A 4 5.614 9.932 1.429 1.00 1.00 H new ATOM 0 HB3 TYR A 4 7.309 9.823 0.999 1.00 1.00 H new ATOM 0 HD1 TYR A 4 8.186 11.060 -0.992 1.00 1.00 H new ATOM 0 HD2 TYR A 4 4.181 11.669 0.444 1.00 1.00 H new ATOM 0 HE1 TYR A 4 8.064 13.181 -2.255 1.00 1.00 H new ATOM 0 HE2 TYR A 4 4.060 13.799 -0.829 1.00 1.00 H new ATOM 0 HH TYR A 4 6.896 15.085 -2.591 1.00 1.00 H new ATOM 83 N THR A 5 7.448 8.226 -2.188 1.00 1.00 N ATOM 84 CA THR A 5 7.911 8.292 -3.566 1.00 1.00 C ATOM 85 C THR A 5 6.865 7.676 -4.503 1.00 1.00 C ATOM 86 O THR A 5 6.521 8.259 -5.531 1.00 1.00 O ATOM 87 CB THR A 5 9.256 7.549 -3.672 1.00 1.00 C ATOM 88 OG1 THR A 5 10.126 8.023 -2.654 1.00 1.00 O ATOM 89 CG2 THR A 5 9.901 7.790 -5.038 1.00 1.00 C ATOM 0 H THR A 5 8.031 7.653 -1.578 1.00 1.00 H new ATOM 0 HA THR A 5 8.053 9.331 -3.864 1.00 1.00 H new ATOM 0 HB THR A 5 9.079 6.480 -3.554 1.00 1.00 H new ATOM 0 HG1 THR A 5 10.984 7.554 -2.713 1.00 1.00 H new ATOM 0 HG21 THR A 5 10.850 7.256 -5.092 1.00 1.00 H new ATOM 0 HG22 THR A 5 9.237 7.429 -5.823 1.00 1.00 H new ATOM 0 HG23 THR A 5 10.077 8.857 -5.174 1.00 1.00 H new ATOM 97 N ILE A 6 6.336 6.504 -4.122 1.00 1.00 N ATOM 98 CA ILE A 6 5.301 5.835 -4.921 1.00 1.00 C ATOM 99 C ILE A 6 4.046 6.712 -4.937 1.00 1.00 C ATOM 100 O ILE A 6 3.403 6.881 -5.973 1.00 1.00 O ATOM 101 CB ILE A 6 4.967 4.432 -4.321 1.00 1.00 C ATOM 102 CG1 ILE A 6 6.162 3.454 -4.532 1.00 1.00 C ATOM 103 CG2 ILE A 6 3.697 3.821 -4.991 1.00 1.00 C ATOM 104 CD1 ILE A 6 7.424 3.903 -3.776 1.00 1.00 C ATOM 0 H ILE A 6 6.605 6.005 -3.274 1.00 1.00 H new ATOM 0 HA ILE A 6 5.665 5.691 -5.938 1.00 1.00 H new ATOM 0 HB ILE A 6 4.780 4.568 -3.256 1.00 1.00 H new ATOM 0 HG12 ILE A 6 5.876 2.457 -4.197 1.00 1.00 H new ATOM 0 HG13 ILE A 6 6.385 3.381 -5.596 1.00 1.00 H new ATOM 0 HG21 ILE A 6 3.489 2.845 -4.553 1.00 1.00 H new ATOM 0 HG22 ILE A 6 2.846 4.481 -4.827 1.00 1.00 H new ATOM 0 HG23 ILE A 6 3.868 3.710 -6.062 1.00 1.00 H new ATOM 0 HD11 ILE A 6 8.228 3.189 -3.955 1.00 1.00 H new ATOM 0 HD12 ILE A 6 7.728 4.888 -4.129 1.00 1.00 H new ATOM 0 HD13 ILE A 6 7.211 3.950 -2.708 1.00 1.00 H new ATOM 116 N LYS A 7 3.702 7.246 -3.767 1.00 1.00 N ATOM 117 CA LYS A 7 2.514 8.083 -3.623 1.00 1.00 C ATOM 118 C LYS A 7 2.563 9.283 -4.561 1.00 1.00 C ATOM 119 O LYS A 7 1.592 9.573 -5.261 1.00 1.00 O ATOM 120 CB LYS A 7 2.422 8.572 -2.158 1.00 1.00 C ATOM 121 CG LYS A 7 1.188 9.475 -1.953 1.00 1.00 C ATOM 122 CD LYS A 7 1.068 9.883 -0.478 1.00 1.00 C ATOM 123 CE LYS A 7 -0.142 10.809 -0.297 1.00 1.00 C ATOM 124 NZ LYS A 7 -0.282 11.167 1.144 1.00 1.00 N ATOM 0 H LYS A 7 4.230 7.114 -2.904 1.00 1.00 H new ATOM 0 HA LYS A 7 1.636 7.491 -3.883 1.00 1.00 H new ATOM 0 HB2 LYS A 7 2.365 7.714 -1.488 1.00 1.00 H new ATOM 0 HB3 LYS A 7 3.326 9.121 -1.897 1.00 1.00 H new ATOM 0 HG2 LYS A 7 1.271 10.364 -2.578 1.00 1.00 H new ATOM 0 HG3 LYS A 7 0.287 8.948 -2.267 1.00 1.00 H new ATOM 0 HD2 LYS A 7 0.957 8.997 0.147 1.00 1.00 H new ATOM 0 HD3 LYS A 7 1.978 10.389 -0.155 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -0.016 11.711 -0.896 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -1.047 10.315 -0.650 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -1.102 11.795 1.268 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -0.420 10.302 1.705 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 0.579 11.654 1.466 1.00 1.00 H new ATOM 138 N LEU A 8 3.683 9.995 -4.550 1.00 1.00 N ATOM 139 CA LEU A 8 3.829 11.182 -5.380 1.00 1.00 C ATOM 140 C LEU A 8 3.748 10.806 -6.851 1.00 1.00 C ATOM 141 O LEU A 8 3.094 11.471 -7.644 1.00 1.00 O ATOM 142 CB LEU A 8 5.165 11.899 -5.069 1.00 1.00 C ATOM 143 CG LEU A 8 5.162 13.363 -5.629 1.00 1.00 C ATOM 144 CD1 LEU A 8 4.153 14.280 -4.862 1.00 1.00 C ATOM 145 CD2 LEU A 8 6.582 13.953 -5.523 1.00 1.00 C ATOM 0 H LEU A 8 4.498 9.772 -3.979 1.00 1.00 H new ATOM 0 HA LEU A 8 3.014 11.870 -5.155 1.00 1.00 H new ATOM 0 HB2 LEU A 8 5.329 11.919 -3.992 1.00 1.00 H new ATOM 0 HB3 LEU A 8 5.992 11.340 -5.507 1.00 1.00 H new ATOM 0 HG LEU A 8 4.846 13.323 -6.671 1.00 1.00 H new ATOM 0 HD11 LEU A 8 4.183 15.285 -5.282 1.00 1.00 H new ATOM 0 HD12 LEU A 8 3.146 13.875 -4.961 1.00 1.00 H new ATOM 0 HD13 LEU A 8 4.426 14.319 -3.808 1.00 1.00 H new ATOM 0 HD21 LEU A 8 6.583 14.971 -5.912 1.00 1.00 H new ATOM 0 HD22 LEU A 8 6.895 13.963 -4.479 1.00 1.00 H new ATOM 0 HD23 LEU A 8 7.274 13.342 -6.103 1.00 1.00 H new ATOM 157 N ALA A 9 4.408 9.717 -7.209 1.00 1.00 N ATOM 158 CA ALA A 9 4.395 9.254 -8.593 1.00 1.00 C ATOM 159 C ALA A 9 2.949 9.089 -9.084 1.00 1.00 C ATOM 160 O ALA A 9 2.598 9.514 -10.183 1.00 1.00 O ATOM 161 CB ALA A 9 5.143 7.923 -8.710 1.00 1.00 C ATOM 0 H ALA A 9 4.955 9.140 -6.570 1.00 1.00 H new ATOM 0 HA ALA A 9 4.895 9.997 -9.215 1.00 1.00 H new ATOM 0 HB1 ALA A 9 5.127 7.587 -9.747 1.00 1.00 H new ATOM 0 HB2 ALA A 9 6.176 8.056 -8.388 1.00 1.00 H new ATOM 0 HB3 ALA A 9 4.659 7.177 -8.079 1.00 1.00 H new ATOM 167 N LYS A 10 2.114 8.495 -8.234 1.00 1.00 N ATOM 168 CA LYS A 10 0.697 8.306 -8.556 1.00 1.00 C ATOM 169 C LYS A 10 -0.004 9.660 -8.661 1.00 1.00 C ATOM 170 O LYS A 10 -0.790 9.897 -9.578 1.00 1.00 O ATOM 171 CB LYS A 10 0.035 7.457 -7.453 1.00 1.00 C ATOM 172 CG LYS A 10 0.519 5.999 -7.529 1.00 1.00 C ATOM 173 CD LYS A 10 -0.136 5.174 -6.409 1.00 1.00 C ATOM 174 CE LYS A 10 0.266 3.700 -6.526 1.00 1.00 C ATOM 175 NZ LYS A 10 -0.337 2.948 -5.390 1.00 1.00 N ATOM 0 H LYS A 10 2.390 8.137 -7.320 1.00 1.00 H new ATOM 0 HA LYS A 10 0.610 7.793 -9.514 1.00 1.00 H new ATOM 0 HB2 LYS A 10 0.272 7.874 -6.474 1.00 1.00 H new ATOM 0 HB3 LYS A 10 -1.049 7.492 -7.561 1.00 1.00 H new ATOM 0 HG2 LYS A 10 0.269 5.573 -8.501 1.00 1.00 H new ATOM 0 HG3 LYS A 10 1.604 5.961 -7.434 1.00 1.00 H new ATOM 0 HD2 LYS A 10 0.166 5.564 -5.437 1.00 1.00 H new ATOM 0 HD3 LYS A 10 -1.220 5.267 -6.467 1.00 1.00 H new ATOM 0 HE2 LYS A 10 -0.077 3.289 -7.475 1.00 1.00 H new ATOM 0 HE3 LYS A 10 1.351 3.602 -6.510 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 -0.071 1.945 -5.458 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 0.011 3.338 -4.491 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 -1.373 3.035 -5.427 1.00 1.00 H new ATOM 189 N PHE A 11 0.293 10.541 -7.713 1.00 1.00 N ATOM 190 CA PHE A 11 -0.302 11.882 -7.688 1.00 1.00 C ATOM 191 C PHE A 11 -0.017 12.595 -9.005 1.00 1.00 C ATOM 192 O PHE A 11 -0.922 13.103 -9.659 1.00 1.00 O ATOM 193 CB PHE A 11 0.312 12.666 -6.516 1.00 1.00 C ATOM 194 CG PHE A 11 -0.304 14.056 -6.369 1.00 1.00 C ATOM 195 CD1 PHE A 11 -1.649 14.182 -5.989 1.00 1.00 C ATOM 196 CD2 PHE A 11 0.474 15.214 -6.574 1.00 1.00 C ATOM 197 CE1 PHE A 11 -2.213 15.450 -5.814 1.00 1.00 C ATOM 198 CE2 PHE A 11 -0.098 16.481 -6.402 1.00 1.00 C ATOM 199 CZ PHE A 11 -1.441 16.598 -6.020 1.00 1.00 C ATOM 0 H PHE A 11 0.942 10.355 -6.949 1.00 1.00 H new ATOM 0 HA PHE A 11 -1.382 11.813 -7.559 1.00 1.00 H new ATOM 0 HB2 PHE A 11 0.168 12.107 -5.592 1.00 1.00 H new ATOM 0 HB3 PHE A 11 1.387 12.761 -6.668 1.00 1.00 H new ATOM 0 HD1 PHE A 11 -2.250 13.298 -5.831 1.00 1.00 H new ATOM 0 HD2 PHE A 11 1.511 15.124 -6.864 1.00 1.00 H new ATOM 0 HE1 PHE A 11 -3.248 15.543 -5.519 1.00 1.00 H new ATOM 0 HE2 PHE A 11 0.496 17.368 -6.564 1.00 1.00 H new ATOM 0 HZ PHE A 11 -1.880 17.575 -5.885 1.00 1.00 H new ATOM 209 N LEU A 12 1.252 12.593 -9.394 1.00 1.00 N ATOM 210 CA LEU A 12 1.660 13.210 -10.658 1.00 1.00 C ATOM 211 C LEU A 12 1.032 12.451 -11.826 1.00 1.00 C ATOM 212 O LEU A 12 0.571 13.056 -12.791 1.00 1.00 O ATOM 213 CB LEU A 12 3.193 13.170 -10.804 1.00 1.00 C ATOM 214 CG LEU A 12 3.893 13.972 -9.677 1.00 1.00 C ATOM 215 CD1 LEU A 12 5.420 13.815 -9.818 1.00 1.00 C ATOM 216 CD2 LEU A 12 3.500 15.474 -9.705 1.00 1.00 C ATOM 0 H LEU A 12 2.014 12.175 -8.860 1.00 1.00 H new ATOM 0 HA LEU A 12 1.324 14.247 -10.662 1.00 1.00 H new ATOM 0 HB2 LEU A 12 3.535 12.135 -10.781 1.00 1.00 H new ATOM 0 HB3 LEU A 12 3.478 13.579 -11.773 1.00 1.00 H new ATOM 0 HG LEU A 12 3.565 13.573 -8.717 1.00 1.00 H new ATOM 0 HD11 LEU A 12 5.918 14.377 -9.028 1.00 1.00 H new ATOM 0 HD12 LEU A 12 5.686 12.761 -9.737 1.00 1.00 H new ATOM 0 HD13 LEU A 12 5.737 14.196 -10.789 1.00 1.00 H new ATOM 0 HD21 LEU A 12 4.012 15.999 -8.899 1.00 1.00 H new ATOM 0 HD22 LEU A 12 3.789 15.908 -10.662 1.00 1.00 H new ATOM 0 HD23 LEU A 12 2.422 15.571 -9.573 1.00 1.00 H new ATOM 228 N GLY A 13 1.037 11.122 -11.738 1.00 1.00 N ATOM 229 CA GLY A 13 0.479 10.290 -12.800 1.00 1.00 C ATOM 230 C GLY A 13 -1.023 10.487 -12.920 1.00 1.00 C ATOM 231 O GLY A 13 -1.644 10.074 -13.899 1.00 1.00 O ATOM 0 H GLY A 13 1.419 10.602 -10.948 1.00 1.00 H new ATOM 0 HA2 GLY A 13 0.958 10.536 -13.748 1.00 1.00 H new ATOM 0 HA3 GLY A 13 0.696 9.241 -12.596 1.00 1.00 H new ATOM 235 N GLY A 14 -1.610 11.131 -11.918 1.00 1.00 N ATOM 236 CA GLY A 14 -3.048 11.416 -11.926 1.00 1.00 C ATOM 237 C GLY A 14 -3.274 12.746 -12.632 1.00 1.00 C ATOM 238 O GLY A 14 -4.167 12.889 -13.467 1.00 1.00 O ATOM 0 H GLY A 14 -1.118 11.467 -11.090 1.00 1.00 H new ATOM 0 HA2 GLY A 14 -3.589 10.619 -12.437 1.00 1.00 H new ATOM 0 HA3 GLY A 14 -3.431 11.459 -10.906 1.00 1.00 H new ATOM 242 N ILE A 15 -2.425 13.715 -12.284 1.00 1.00 N ATOM 243 CA ILE A 15 -2.472 15.057 -12.865 1.00 1.00 C ATOM 244 C ILE A 15 -2.006 15.035 -14.316 1.00 1.00 C ATOM 245 O ILE A 15 -2.541 15.762 -15.151 1.00 1.00 O ATOM 246 CB ILE A 15 -1.586 16.024 -12.044 1.00 1.00 C ATOM 247 CG1 ILE A 15 -2.092 16.073 -10.574 1.00 1.00 C ATOM 248 CG2 ILE A 15 -1.628 17.454 -12.657 1.00 1.00 C ATOM 249 CD1 ILE A 15 -1.064 16.787 -9.686 1.00 1.00 C ATOM 0 H ILE A 15 -1.686 13.591 -11.592 1.00 1.00 H new ATOM 0 HA ILE A 15 -3.505 15.405 -12.837 1.00 1.00 H new ATOM 0 HB ILE A 15 -0.558 15.662 -12.067 1.00 1.00 H new ATOM 0 HG12 ILE A 15 -3.048 16.594 -10.528 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -2.262 15.061 -10.206 1.00 1.00 H new ATOM 0 HG21 ILE A 15 -0.999 18.121 -12.067 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -1.260 17.421 -13.683 1.00 1.00 H new ATOM 0 HG23 ILE A 15 -2.654 17.822 -12.651 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -1.428 16.816 -8.659 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -0.117 16.248 -9.720 1.00 1.00 H new ATOM 0 HD13 ILE A 15 -0.916 17.805 -10.047 1.00 1.00 H new ATOM 261 N VAL A 16 -0.968 14.242 -14.613 1.00 1.00 N ATOM 262 CA VAL A 16 -0.424 14.212 -15.975 1.00 1.00 C ATOM 263 C VAL A 16 -1.553 13.962 -16.988 1.00 1.00 C ATOM 264 O VAL A 16 -1.639 14.630 -18.019 1.00 1.00 O ATOM 265 CB VAL A 16 0.710 13.140 -16.072 1.00 1.00 C ATOM 266 CG1 VAL A 16 0.132 11.712 -16.182 1.00 1.00 C ATOM 267 CG2 VAL A 16 1.612 13.413 -17.295 1.00 1.00 C ATOM 0 H VAL A 16 -0.499 13.628 -13.947 1.00 1.00 H new ATOM 0 HA VAL A 16 0.019 15.178 -16.217 1.00 1.00 H new ATOM 0 HB VAL A 16 1.298 13.211 -15.157 1.00 1.00 H new ATOM 0 HG11 VAL A 16 0.949 10.993 -16.248 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -0.472 11.495 -15.301 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -0.489 11.639 -17.075 1.00 1.00 H new ATOM 0 HG21 VAL A 16 2.395 12.657 -17.346 1.00 1.00 H new ATOM 0 HG22 VAL A 16 1.013 13.376 -18.205 1.00 1.00 H new ATOM 0 HG23 VAL A 16 2.066 14.399 -17.199 1.00 1.00 H new ATOM 277 N ARG A 17 -2.430 13.020 -16.650 1.00 1.00 N ATOM 278 CA ARG A 17 -3.584 12.699 -17.479 1.00 1.00 C ATOM 279 C ARG A 17 -4.549 13.890 -17.500 1.00 1.00 C ATOM 280 O ARG A 17 -5.128 14.209 -18.535 1.00 1.00 O ATOM 281 CB ARG A 17 -4.269 11.440 -16.906 1.00 1.00 C ATOM 282 CG ARG A 17 -5.592 11.093 -17.637 1.00 1.00 C ATOM 283 CD ARG A 17 -5.387 10.933 -19.158 1.00 1.00 C ATOM 284 NE ARG A 17 -6.570 10.291 -19.747 1.00 1.00 N ATOM 285 CZ ARG A 17 -6.777 10.261 -21.069 1.00 1.00 C ATOM 286 NH1 ARG A 17 -5.899 10.779 -21.889 1.00 1.00 N ATOM 287 NH2 ARG A 17 -7.858 9.706 -21.548 1.00 1.00 N ATOM 0 H ARG A 17 -2.360 12.462 -15.799 1.00 1.00 H new ATOM 0 HA ARG A 17 -3.273 12.498 -18.504 1.00 1.00 H new ATOM 0 HB2 ARG A 17 -3.585 10.594 -16.980 1.00 1.00 H new ATOM 0 HB3 ARG A 17 -4.474 11.593 -15.846 1.00 1.00 H new ATOM 0 HG2 ARG A 17 -6.001 10.170 -17.227 1.00 1.00 H new ATOM 0 HG3 ARG A 17 -6.326 11.877 -17.451 1.00 1.00 H new ATOM 0 HD2 ARG A 17 -5.222 11.907 -19.618 1.00 1.00 H new ATOM 0 HD3 ARG A 17 -4.499 10.333 -19.355 1.00 1.00 H new ATOM 0 HE ARG A 17 -7.255 9.855 -19.129 1.00 1.00 H new ATOM 0 HH11 ARG A 17 -5.050 11.209 -21.522 1.00 1.00 H new ATOM 0 HH12 ARG A 17 -6.063 10.753 -22.895 1.00 1.00 H new ATOM 0 HH21 ARG A 17 -8.544 9.296 -20.915 1.00 1.00 H new ATOM 0 HH22 ARG A 17 -8.016 9.683 -22.555 1.00 1.00 H new ATOM 301 N ALA A 18 -4.734 14.526 -16.339 1.00 1.00 N ATOM 302 CA ALA A 18 -5.654 15.664 -16.232 1.00 1.00 C ATOM 303 C ALA A 18 -5.250 16.799 -17.177 1.00 1.00 C ATOM 304 O ALA A 18 -6.103 17.427 -17.801 1.00 1.00 O ATOM 305 CB ALA A 18 -5.691 16.188 -14.788 1.00 1.00 C ATOM 0 H ALA A 18 -4.265 14.276 -15.468 1.00 1.00 H new ATOM 0 HA ALA A 18 -6.646 15.313 -16.518 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -6.378 17.032 -14.725 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -6.029 15.394 -14.122 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -4.693 16.510 -14.492 1.00 1.00 H new ATOM 311 N MET A 19 -3.946 17.050 -17.280 1.00 1.00 N ATOM 312 CA MET A 19 -3.432 18.100 -18.144 1.00 1.00 C ATOM 313 C MET A 19 -3.787 17.813 -19.602 1.00 1.00 C ATOM 314 O MET A 19 -4.400 18.631 -20.280 1.00 1.00 O ATOM 315 CB MET A 19 -1.904 18.133 -17.986 1.00 1.00 C ATOM 316 CG MET A 19 -1.508 18.771 -16.645 1.00 1.00 C ATOM 317 SD MET A 19 0.303 18.759 -16.469 1.00 1.00 S ATOM 318 CE MET A 19 0.738 19.974 -17.747 1.00 1.00 C ATOM 0 H MET A 19 -3.227 16.535 -16.772 1.00 1.00 H new ATOM 0 HA MET A 19 -3.872 19.058 -17.867 1.00 1.00 H new ATOM 0 HB2 MET A 19 -1.506 17.120 -18.044 1.00 1.00 H new ATOM 0 HB3 MET A 19 -1.461 18.697 -18.807 1.00 1.00 H new ATOM 0 HG2 MET A 19 -1.881 19.794 -16.594 1.00 1.00 H new ATOM 0 HG3 MET A 19 -1.966 18.223 -15.822 1.00 1.00 H new ATOM 0 HE1 MET A 19 1.725 20.386 -17.536 1.00 1.00 H new ATOM 0 HE2 MET A 19 0.748 19.488 -18.723 1.00 1.00 H new ATOM 0 HE3 MET A 19 0.002 20.778 -17.750 1.00 1.00 H new ATOM 328 N LEU A 20 -3.396 16.639 -20.065 1.00 1.00 N ATOM 329 CA LEU A 20 -3.677 16.221 -21.437 1.00 1.00 C ATOM 330 C LEU A 20 -5.181 16.110 -21.622 1.00 1.00 C ATOM 331 O LEU A 20 -5.733 16.487 -22.656 1.00 1.00 O ATOM 332 CB LEU A 20 -3.028 14.854 -21.699 1.00 1.00 C ATOM 333 CG LEU A 20 -1.477 14.948 -21.690 1.00 1.00 C ATOM 334 CD1 LEU A 20 -0.880 13.521 -21.725 1.00 1.00 C ATOM 335 CD2 LEU A 20 -0.954 15.778 -22.899 1.00 1.00 C ATOM 0 H LEU A 20 -2.881 15.953 -19.513 1.00 1.00 H new ATOM 0 HA LEU A 20 -3.272 16.953 -22.136 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -3.355 14.144 -20.940 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -3.365 14.469 -22.662 1.00 1.00 H new ATOM 0 HG LEU A 20 -1.164 15.457 -20.779 1.00 1.00 H new ATOM 0 HD11 LEU A 20 0.208 13.582 -21.719 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -1.217 12.964 -20.851 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -1.210 13.011 -22.630 1.00 1.00 H new ATOM 0 HD21 LEU A 20 0.134 15.825 -22.864 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -1.267 15.303 -23.829 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -1.363 16.787 -22.851 1.00 1.00 H new ATOM 347 N GLY A 21 -5.822 15.588 -20.592 1.00 1.00 N ATOM 348 CA GLY A 21 -7.269 15.410 -20.596 1.00 1.00 C ATOM 349 C GLY A 21 -7.957 16.758 -20.717 1.00 1.00 C ATOM 350 O GLY A 21 -9.065 16.859 -21.243 1.00 1.00 O ATOM 0 H GLY A 21 -5.363 15.277 -19.736 1.00 1.00 H new ATOM 0 HA2 GLY A 21 -7.562 14.767 -21.426 1.00 1.00 H new ATOM 0 HA3 GLY A 21 -7.585 14.912 -19.679 1.00 1.00 H new ATOM 354 N SER A 22 -7.275 17.801 -20.243 1.00 1.00 N ATOM 355 CA SER A 22 -7.811 19.159 -20.315 1.00 1.00 C ATOM 356 C SER A 22 -8.004 19.550 -21.783 1.00 1.00 C ATOM 357 O SER A 22 -9.021 20.134 -22.159 1.00 1.00 O ATOM 358 CB SER A 22 -6.858 20.141 -19.603 1.00 1.00 C ATOM 359 OG SER A 22 -7.586 21.305 -19.229 1.00 1.00 O ATOM 0 H SER A 22 -6.355 17.732 -19.807 1.00 1.00 H new ATOM 0 HA SER A 22 -8.777 19.201 -19.811 1.00 1.00 H new ATOM 0 HB2 SER A 22 -6.422 19.670 -18.722 1.00 1.00 H new ATOM 0 HB3 SER A 22 -6.032 20.409 -20.262 1.00 1.00 H new ATOM 0 HG SER A 22 -6.987 21.933 -18.774 1.00 1.00 H new ATOM 365 N PHE A 23 -7.003 19.204 -22.605 1.00 1.00 N ATOM 366 CA PHE A 23 -7.030 19.488 -24.046 1.00 1.00 C ATOM 367 C PHE A 23 -7.615 18.286 -24.796 1.00 1.00 C ATOM 368 O PHE A 23 -7.095 17.175 -24.705 1.00 1.00 O ATOM 369 CB PHE A 23 -5.597 19.753 -24.548 1.00 1.00 C ATOM 370 CG PHE A 23 -5.632 20.177 -26.019 1.00 1.00 C ATOM 371 CD1 PHE A 23 -5.609 19.202 -27.036 1.00 1.00 C ATOM 372 CD2 PHE A 23 -5.699 21.537 -26.362 1.00 1.00 C ATOM 373 CE1 PHE A 23 -5.654 19.591 -28.380 1.00 1.00 C ATOM 374 CE2 PHE A 23 -5.744 21.920 -27.708 1.00 1.00 C ATOM 375 CZ PHE A 23 -5.721 20.948 -28.716 1.00 1.00 C ATOM 0 H PHE A 23 -6.159 18.724 -22.293 1.00 1.00 H new ATOM 0 HA PHE A 23 -7.648 20.367 -24.227 1.00 1.00 H new ATOM 0 HB2 PHE A 23 -5.130 20.533 -23.946 1.00 1.00 H new ATOM 0 HB3 PHE A 23 -4.990 18.855 -24.433 1.00 1.00 H new ATOM 0 HD1 PHE A 23 -5.557 18.154 -26.779 1.00 1.00 H new ATOM 0 HD2 PHE A 23 -5.716 22.289 -25.587 1.00 1.00 H new ATOM 0 HE1 PHE A 23 -5.637 18.843 -29.159 1.00 1.00 H new ATOM 0 HE2 PHE A 23 -5.797 22.967 -27.969 1.00 1.00 H new ATOM 0 HZ PHE A 23 -5.755 21.246 -29.754 1.00 1.00 H new ATOM 385 N ARG A 24 -8.709 18.521 -25.522 1.00 1.00 N ATOM 386 CA ARG A 24 -9.393 17.466 -26.290 1.00 1.00 C ATOM 387 C ARG A 24 -8.936 17.481 -27.750 1.00 1.00 C ATOM 388 O ARG A 24 -8.742 18.544 -28.338 1.00 1.00 O ATOM 389 CB ARG A 24 -10.911 17.694 -26.226 1.00 1.00 C ATOM 390 CG ARG A 24 -11.375 17.665 -24.759 1.00 1.00 C ATOM 391 CD ARG A 24 -12.893 17.890 -24.684 1.00 1.00 C ATOM 392 NE ARG A 24 -13.224 19.228 -25.171 1.00 1.00 N ATOM 393 CZ ARG A 24 -14.478 19.685 -25.177 1.00 1.00 C ATOM 394 NH1 ARG A 24 -15.455 18.952 -24.713 1.00 1.00 N ATOM 395 NH2 ARG A 24 -14.727 20.878 -25.644 1.00 1.00 N ATOM 0 H ARG A 24 -9.147 19.439 -25.598 1.00 1.00 H new ATOM 0 HA ARG A 24 -9.144 16.498 -25.856 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -11.165 18.652 -26.679 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -11.429 16.924 -26.797 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -11.118 16.707 -24.307 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -10.856 18.436 -24.189 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -13.410 17.139 -25.280 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -13.236 17.773 -23.656 1.00 1.00 H new ATOM 0 HE ARG A 24 -12.476 19.829 -25.516 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -15.263 18.022 -24.342 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -16.410 19.310 -24.722 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -13.966 21.455 -26.001 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -15.683 21.233 -25.652 1.00 1.00 H new ATOM 409 N LYS A 25 -8.766 16.291 -28.329 1.00 1.00 N ATOM 410 CA LYS A 25 -8.333 16.170 -29.721 1.00 1.00 C ATOM 411 C LYS A 25 -9.380 16.795 -30.645 1.00 1.00 C ATOM 412 O LYS A 25 -9.043 17.446 -31.633 1.00 1.00 O ATOM 413 CB LYS A 25 -8.126 14.683 -30.063 1.00 1.00 C ATOM 414 CG LYS A 25 -7.533 14.524 -31.476 1.00 1.00 C ATOM 415 CD LYS A 25 -7.278 13.035 -31.768 1.00 1.00 C ATOM 416 CE LYS A 25 -6.671 12.870 -33.169 1.00 1.00 C ATOM 417 NZ LYS A 25 -5.325 13.507 -33.196 1.00 1.00 N ATOM 0 H LYS A 25 -8.921 15.400 -27.857 1.00 1.00 H new ATOM 0 HA LYS A 25 -7.390 16.699 -29.861 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -7.460 14.226 -29.331 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -9.078 14.155 -30.002 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -8.218 14.937 -32.217 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -6.602 15.085 -31.555 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -6.603 12.620 -31.019 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -8.212 12.478 -31.700 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -6.592 11.813 -33.422 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -7.319 13.329 -33.916 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -4.782 13.136 -34.002 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -5.430 14.537 -33.294 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -4.822 13.293 -32.311 1.00 1.00 H new ATOM 431 N ASP A 26 -10.655 16.590 -30.311 1.00 1.00 N ATOM 432 CA ASP A 26 -11.756 17.139 -31.108 1.00 1.00 C ATOM 433 C ASP A 26 -13.068 17.042 -30.328 1.00 1.00 C ATOM 434 O ASP A 26 -13.745 16.035 -30.457 1.00 1.00 O ATOM 435 CB ASP A 26 -11.876 16.378 -32.443 1.00 1.00 C ATOM 436 CG ASP A 26 -12.965 16.995 -33.333 1.00 1.00 C ATOM 437 OD1 ASP A 26 -13.654 17.894 -32.872 1.00 1.00 O ATOM 438 OD2 ASP A 26 -13.098 16.552 -34.462 1.00 1.00 O ATOM 0 H ASP A 26 -10.951 16.050 -29.498 1.00 1.00 H new ATOM 0 HA ASP A 26 -11.548 18.188 -31.319 1.00 1.00 H new ATOM 0 HB2 ASP A 26 -10.919 16.400 -32.965 1.00 1.00 H new ATOM 0 HB3 ASP A 26 -12.110 15.331 -32.249 1.00 1.00 H new TER 443 ASP A 26