USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 172 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 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 105:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 130 N ILE A 10 -12.672 0.073 -4.547 1.00 0.00 N ATOM 131 CA ILE A 10 -11.577 1.089 -4.513 1.00 0.00 C ATOM 132 C ILE A 10 -10.723 0.905 -3.245 1.00 0.00 C ATOM 133 O ILE A 10 -9.518 1.068 -3.287 1.00 0.00 O ATOM 134 CB ILE A 10 -12.262 2.465 -4.574 1.00 0.00 C ATOM 135 CG1 ILE A 10 -11.187 3.527 -4.833 1.00 0.00 C ATOM 136 CG2 ILE A 10 -13.018 2.780 -3.275 1.00 0.00 C ATOM 137 CD1 ILE A 10 -11.802 4.929 -4.882 1.00 0.00 C ATOM 0 HA ILE A 10 -10.889 0.984 -5.352 1.00 0.00 H new ATOM 0 HB ILE A 10 -12.997 2.461 -5.379 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -10.432 3.484 -4.048 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -10.680 3.315 -5.775 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -13.488 3.760 -3.356 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -13.784 2.023 -3.107 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -12.319 2.781 -2.439 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -11.018 5.664 -5.067 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -12.539 4.975 -5.684 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -12.287 5.147 -3.930 1.00 0.00 H new ATOM 149 N SER A 11 -11.328 0.564 -2.128 1.00 0.00 N ATOM 150 CA SER A 11 -10.551 0.366 -0.864 1.00 0.00 C ATOM 151 C SER A 11 -9.799 -0.972 -0.881 1.00 0.00 C ATOM 152 O SER A 11 -8.798 -1.107 -0.202 1.00 0.00 O ATOM 153 CB SER A 11 -11.550 0.438 0.295 1.00 0.00 C ATOM 154 OG SER A 11 -10.967 1.161 1.371 1.00 0.00 O ATOM 0 H SER A 11 -12.333 0.414 -2.040 1.00 0.00 H new ATOM 0 HA SER A 11 -9.790 1.139 -0.754 1.00 0.00 H new ATOM 0 HB2 SER A 11 -12.469 0.926 -0.031 1.00 0.00 H new ATOM 0 HB3 SER A 11 -11.821 -0.566 0.620 1.00 0.00 H new ATOM 0 HG SER A 11 -11.604 1.211 2.114 1.00 0.00 H new ATOM 160 N ARG A 12 -10.246 -1.946 -1.642 1.00 0.00 N ATOM 161 CA ARG A 12 -9.529 -3.258 -1.697 1.00 0.00 C ATOM 162 C ARG A 12 -8.349 -3.147 -2.681 1.00 0.00 C ATOM 163 O ARG A 12 -7.398 -3.897 -2.568 1.00 0.00 O ATOM 164 CB ARG A 12 -10.577 -4.315 -2.098 1.00 0.00 C ATOM 165 CG ARG A 12 -10.613 -4.578 -3.609 1.00 0.00 C ATOM 166 CD ARG A 12 -11.805 -5.477 -3.952 1.00 0.00 C ATOM 167 NE ARG A 12 -11.350 -6.870 -3.674 1.00 0.00 N ATOM 168 CZ ARG A 12 -11.097 -7.693 -4.658 1.00 0.00 C ATOM 169 NH1 ARG A 12 -12.070 -8.386 -5.191 1.00 0.00 N ATOM 170 NH2 ARG A 12 -9.871 -7.816 -5.100 1.00 0.00 N ATOM 0 H ARG A 12 -11.079 -1.886 -2.228 1.00 0.00 H new ATOM 0 HA ARG A 12 -9.093 -3.550 -0.741 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -10.362 -5.248 -1.577 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -11.562 -3.986 -1.768 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -10.690 -3.635 -4.150 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -9.685 -5.053 -3.927 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -12.676 -5.221 -3.348 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -12.096 -5.361 -4.996 1.00 0.00 H new ATOM 0 HE ARG A 12 -11.235 -7.183 -2.710 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -13.022 -8.283 -4.839 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -11.877 -9.029 -5.959 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.119 -7.271 -4.677 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.667 -8.456 -5.867 1.00 0.00 H new ATOM 184 N PHE A 13 -8.407 -2.224 -3.621 1.00 0.00 N ATOM 185 CA PHE A 13 -7.313 -2.027 -4.622 1.00 0.00 C ATOM 186 C PHE A 13 -6.345 -0.928 -4.145 1.00 0.00 C ATOM 187 O PHE A 13 -5.162 -1.014 -4.427 1.00 0.00 O ATOM 188 CB PHE A 13 -8.042 -1.714 -5.947 1.00 0.00 C ATOM 189 CG PHE A 13 -7.659 -0.379 -6.555 1.00 0.00 C ATOM 190 CD1 PHE A 13 -6.573 -0.284 -7.434 1.00 0.00 C ATOM 191 CD2 PHE A 13 -8.398 0.765 -6.234 1.00 0.00 C ATOM 192 CE1 PHE A 13 -6.230 0.955 -7.990 1.00 0.00 C ATOM 193 CE2 PHE A 13 -8.055 2.002 -6.788 1.00 0.00 C ATOM 194 CZ PHE A 13 -6.971 2.097 -7.666 1.00 0.00 C ATOM 0 H PHE A 13 -9.193 -1.584 -3.734 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.674 -2.899 -4.756 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.826 -2.505 -6.665 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -9.118 -1.728 -5.771 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.000 -1.165 -7.683 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.236 0.692 -5.556 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.393 1.029 -8.669 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.627 2.883 -6.538 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.705 3.052 -8.094 1.00 0.00 H new ATOM 204 N ARG A 14 -6.818 0.084 -3.435 1.00 0.00 N ATOM 205 CA ARG A 14 -5.906 1.174 -2.946 1.00 0.00 C ATOM 206 C ARG A 14 -4.787 0.602 -2.060 1.00 0.00 C ATOM 207 O ARG A 14 -3.711 1.167 -2.008 1.00 0.00 O ATOM 208 CB ARG A 14 -6.769 2.198 -2.192 1.00 0.00 C ATOM 209 CG ARG A 14 -7.191 1.682 -0.810 1.00 0.00 C ATOM 210 CD ARG A 14 -8.017 2.752 -0.089 1.00 0.00 C ATOM 211 NE ARG A 14 -7.048 3.794 0.366 1.00 0.00 N ATOM 212 CZ ARG A 14 -7.404 4.660 1.273 1.00 0.00 C ATOM 213 NH1 ARG A 14 -8.012 5.764 0.916 1.00 0.00 N ATOM 214 NH2 ARG A 14 -7.145 4.413 2.531 1.00 0.00 N ATOM 0 H ARG A 14 -7.798 0.197 -3.176 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.408 1.661 -3.784 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.212 3.128 -2.078 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.657 2.428 -2.781 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.775 0.768 -0.915 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.309 1.431 -0.220 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.765 3.181 -0.756 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.554 2.324 0.758 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.110 3.828 -0.032 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.206 5.944 -0.069 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.292 6.444 1.623 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.669 3.550 2.794 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.419 5.083 3.249 1.00 0.00 H new ATOM 228 N ARG A 15 -5.029 -0.504 -1.386 1.00 0.00 N ATOM 229 CA ARG A 15 -3.979 -1.126 -0.515 1.00 0.00 C ATOM 230 C ARG A 15 -2.803 -1.544 -1.407 1.00 0.00 C ATOM 231 O ARG A 15 -1.657 -1.321 -1.061 1.00 0.00 O ATOM 232 CB ARG A 15 -4.613 -2.358 0.134 1.00 0.00 C ATOM 233 CG ARG A 15 -5.645 -1.925 1.177 1.00 0.00 C ATOM 234 CD ARG A 15 -6.725 -3.001 1.303 1.00 0.00 C ATOM 235 NE ARG A 15 -7.689 -2.454 2.298 1.00 0.00 N ATOM 236 CZ ARG A 15 -7.606 -2.805 3.557 1.00 0.00 C ATOM 237 NH1 ARG A 15 -8.081 -3.960 3.950 1.00 0.00 N ATOM 238 NH2 ARG A 15 -7.041 -1.998 4.418 1.00 0.00 N ATOM 0 H ARG A 15 -5.918 -1.004 -1.404 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.618 -0.439 0.250 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.090 -2.976 -0.627 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.843 -2.969 0.604 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.160 -1.767 2.140 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.095 -0.975 0.887 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -7.209 -3.190 0.345 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -6.303 -3.948 1.639 1.00 0.00 H new ATOM 0 HE ARG A 15 -8.416 -1.804 1.998 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -8.517 -4.589 3.275 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -8.015 -4.231 4.931 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -6.668 -1.101 4.107 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -6.974 -2.266 5.400 1.00 0.00 H new ATOM 252 N LYS A 16 -3.089 -2.134 -2.551 1.00 0.00 N ATOM 253 CA LYS A 16 -2.003 -2.562 -3.489 1.00 0.00 C ATOM 254 C LYS A 16 -1.296 -1.306 -4.016 1.00 0.00 C ATOM 255 O LYS A 16 -0.088 -1.309 -4.158 1.00 0.00 O ATOM 256 CB LYS A 16 -2.663 -3.347 -4.632 1.00 0.00 C ATOM 257 CG LYS A 16 -1.759 -4.508 -5.064 1.00 0.00 C ATOM 258 CD LYS A 16 -0.615 -3.993 -5.944 1.00 0.00 C ATOM 259 CE LYS A 16 0.185 -5.174 -6.505 1.00 0.00 C ATOM 260 NZ LYS A 16 1.383 -4.581 -7.173 1.00 0.00 N ATOM 0 H LYS A 16 -4.036 -2.336 -2.873 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.263 -3.194 -2.997 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.631 -3.730 -4.309 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.848 -2.686 -5.478 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.353 -5.009 -4.185 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.343 -5.248 -5.611 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.015 -3.393 -6.761 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.039 -3.343 -5.362 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.481 -5.858 -5.709 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.412 -5.748 -7.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.968 -5.341 -7.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.076 -3.941 -7.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.941 -4.047 -6.476 1.00 0.00 H new ATOM 274 N ILE A 17 -2.031 -0.244 -4.290 1.00 0.00 N ATOM 275 CA ILE A 17 -1.410 1.023 -4.793 1.00 0.00 C ATOM 276 C ILE A 17 -0.368 1.496 -3.759 1.00 0.00 C ATOM 277 O ILE A 17 0.690 1.977 -4.126 1.00 0.00 O ATOM 278 CB ILE A 17 -2.585 2.004 -5.019 1.00 0.00 C ATOM 279 CG1 ILE A 17 -2.613 2.387 -6.502 1.00 0.00 C ATOM 280 CG2 ILE A 17 -2.483 3.278 -4.167 1.00 0.00 C ATOM 281 CD1 ILE A 17 -3.874 3.194 -6.826 1.00 0.00 C ATOM 0 H ILE A 17 -3.045 -0.207 -4.184 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.866 0.919 -5.732 1.00 0.00 H new ATOM 0 HB ILE A 17 -3.502 1.498 -4.716 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -1.727 2.972 -6.749 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -2.583 1.487 -7.116 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -3.337 3.923 -4.373 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.477 3.010 -3.111 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.562 3.807 -4.412 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -3.876 3.457 -7.884 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -4.757 2.596 -6.599 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -3.888 4.104 -6.226 1.00 0.00 H new ATOM 293 N ALA A 18 -0.671 1.341 -2.486 1.00 0.00 N ATOM 294 CA ALA A 18 0.265 1.747 -1.390 1.00 0.00 C ATOM 295 C ALA A 18 1.475 0.804 -1.390 1.00 0.00 C ATOM 296 O ALA A 18 2.589 1.261 -1.238 1.00 0.00 O ATOM 297 CB ALA A 18 -0.528 1.633 -0.083 1.00 0.00 C ATOM 0 H ALA A 18 -1.550 0.940 -2.158 1.00 0.00 H new ATOM 0 HA ALA A 18 0.639 2.763 -1.518 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.108 1.918 0.755 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.393 2.295 -0.123 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.864 0.605 0.050 1.00 0.00 H new ATOM 303 N LYS A 19 1.274 -0.488 -1.566 1.00 0.00 N ATOM 304 CA LYS A 19 2.423 -1.455 -1.589 1.00 0.00 C ATOM 305 C LYS A 19 3.425 -1.040 -2.681 1.00 0.00 C ATOM 306 O LYS A 19 4.623 -1.150 -2.497 1.00 0.00 O ATOM 307 CB LYS A 19 1.824 -2.832 -1.905 1.00 0.00 C ATOM 308 CG LYS A 19 2.861 -3.928 -1.636 1.00 0.00 C ATOM 309 CD LYS A 19 2.615 -5.115 -2.573 1.00 0.00 C ATOM 310 CE LYS A 19 3.854 -6.020 -2.617 1.00 0.00 C ATOM 311 NZ LYS A 19 4.721 -5.499 -3.717 1.00 0.00 N ATOM 0 H LYS A 19 0.356 -0.914 -1.695 1.00 0.00 H new ATOM 0 HA LYS A 19 2.956 -1.472 -0.638 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.937 -3.001 -1.294 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.505 -2.869 -2.947 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.866 -3.535 -1.787 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.799 -4.253 -0.598 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.751 -5.685 -2.231 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.383 -4.755 -3.575 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.383 -6.000 -1.664 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.571 -7.056 -2.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.579 -6.082 -3.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.201 -5.537 -4.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.987 -4.515 -3.513 1.00 0.00 H new ATOM 325 N ARG A 20 2.929 -0.560 -3.801 1.00 0.00 N ATOM 326 CA ARG A 20 3.806 -0.115 -4.927 1.00 0.00 C ATOM 327 C ARG A 20 4.418 1.260 -4.615 1.00 0.00 C ATOM 328 O ARG A 20 5.531 1.530 -5.025 1.00 0.00 O ATOM 329 CB ARG A 20 2.894 -0.016 -6.157 1.00 0.00 C ATOM 330 CG ARG A 20 3.643 -0.469 -7.414 1.00 0.00 C ATOM 331 CD ARG A 20 4.716 0.559 -7.793 1.00 0.00 C ATOM 332 NE ARG A 20 4.639 0.688 -9.276 1.00 0.00 N ATOM 333 CZ ARG A 20 4.856 1.846 -9.840 1.00 0.00 C ATOM 334 NH1 ARG A 20 6.083 2.211 -10.111 1.00 0.00 N ATOM 335 NH2 ARG A 20 3.848 2.628 -10.129 1.00 0.00 N ATOM 0 H ARG A 20 1.930 -0.458 -3.981 1.00 0.00 H new ATOM 0 HA ARG A 20 4.629 -0.811 -5.090 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.008 -0.634 -6.011 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.550 1.011 -6.281 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.106 -1.440 -7.240 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.941 -0.593 -8.239 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.531 1.516 -7.306 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.706 0.227 -7.479 1.00 0.00 H new ATOM 0 HE ARG A 20 4.417 -0.126 -9.849 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.861 1.593 -9.882 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.261 3.114 -10.551 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.896 2.333 -9.914 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.014 3.533 -10.569 1.00 0.00 H new ATOM 349 N SER A 21 3.714 2.114 -3.910 1.00 0.00 N ATOM 350 CA SER A 21 4.249 3.472 -3.574 1.00 0.00 C ATOM 351 C SER A 21 5.022 3.501 -2.244 1.00 0.00 C ATOM 352 O SER A 21 5.653 4.498 -1.951 1.00 0.00 O ATOM 353 CB SER A 21 3.022 4.387 -3.524 1.00 0.00 C ATOM 354 OG SER A 21 2.557 4.602 -4.853 1.00 0.00 O ATOM 0 H SER A 21 2.779 1.925 -3.549 1.00 0.00 H new ATOM 0 HA SER A 21 4.976 3.794 -4.320 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.237 3.934 -2.918 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.278 5.337 -3.055 1.00 0.00 H new ATOM 0 HG SER A 21 1.770 5.186 -4.834 1.00 0.00 H new ATOM 360 N ILE A 22 4.991 2.456 -1.445 1.00 0.00 N ATOM 361 CA ILE A 22 5.729 2.447 -0.141 1.00 0.00 C ATOM 362 C ILE A 22 6.931 1.493 -0.215 1.00 0.00 C ATOM 363 O ILE A 22 8.029 1.898 0.116 1.00 0.00 O ATOM 364 CB ILE A 22 4.710 2.012 0.930 1.00 0.00 C ATOM 365 CG1 ILE A 22 3.647 3.107 1.101 1.00 0.00 C ATOM 366 CG2 ILE A 22 5.408 1.788 2.278 1.00 0.00 C ATOM 367 CD1 ILE A 22 2.490 2.604 1.971 1.00 0.00 C ATOM 0 H ILE A 22 4.478 1.598 -1.646 1.00 0.00 H new ATOM 0 HA ILE A 22 6.135 3.428 0.103 1.00 0.00 H new ATOM 0 HB ILE A 22 4.245 1.081 0.607 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.096 3.989 1.558 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.270 3.411 0.125 1.00 0.00 H new ATOM 0 HG21 ILE A 22 4.673 1.481 3.022 1.00 0.00 H new ATOM 0 HG22 ILE A 22 6.163 1.009 2.172 1.00 0.00 H new ATOM 0 HG23 ILE A 22 5.885 2.714 2.599 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.747 3.394 2.081 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.030 1.736 1.498 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.869 2.324 2.954 1.00 0.00 H new ATOM 379 N LYS A 23 6.749 0.258 -0.637 1.00 0.00 N ATOM 380 CA LYS A 23 7.898 -0.710 -0.725 1.00 0.00 C ATOM 381 C LYS A 23 9.009 -0.150 -1.631 1.00 0.00 C ATOM 382 O LYS A 23 10.177 -0.201 -1.281 1.00 0.00 O ATOM 383 CB LYS A 23 7.316 -2.017 -1.282 1.00 0.00 C ATOM 384 CG LYS A 23 8.231 -3.203 -0.953 1.00 0.00 C ATOM 385 CD LYS A 23 8.196 -3.512 0.550 1.00 0.00 C ATOM 386 CE LYS A 23 7.649 -4.924 0.806 1.00 0.00 C ATOM 387 NZ LYS A 23 8.816 -5.785 1.170 1.00 0.00 N ATOM 0 H LYS A 23 5.848 -0.123 -0.926 1.00 0.00 H new ATOM 0 HA LYS A 23 8.357 -0.880 0.249 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.325 -2.188 -0.861 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.193 -1.935 -2.362 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.915 -4.080 -1.518 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.252 -2.977 -1.260 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.199 -3.425 0.967 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.574 -2.778 1.062 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.913 -4.913 1.610 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.147 -5.310 -0.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.488 -6.755 1.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.500 -5.792 0.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.273 -5.407 2.025 1.00 0.00 H new ATOM 401 N THR A 24 8.649 0.384 -2.775 1.00 0.00 N ATOM 402 CA THR A 24 9.657 0.967 -3.721 1.00 0.00 C ATOM 403 C THR A 24 10.387 2.143 -3.039 1.00 0.00 C ATOM 404 O THR A 24 11.565 2.356 -3.270 1.00 0.00 O ATOM 405 CB THR A 24 8.859 1.443 -4.947 1.00 0.00 C ATOM 406 OG1 THR A 24 7.949 0.432 -5.368 1.00 0.00 O ATOM 407 CG2 THR A 24 9.809 1.770 -6.101 1.00 0.00 C ATOM 0 H THR A 24 7.683 0.442 -3.099 1.00 0.00 H new ATOM 0 HA THR A 24 10.418 0.243 -4.013 1.00 0.00 H new ATOM 0 HB THR A 24 8.303 2.338 -4.666 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.040 0.676 -5.096 1.00 0.00 H new ATOM 0 HG21 THR A 24 9.232 2.106 -6.963 1.00 0.00 H new ATOM 0 HG22 THR A 24 10.496 2.559 -5.794 1.00 0.00 H new ATOM 0 HG23 THR A 24 10.376 0.879 -6.369 1.00 0.00 H new ATOM 415 N LEU A 25 9.688 2.890 -2.207 1.00 0.00 N ATOM 416 CA LEU A 25 10.286 4.058 -1.480 1.00 0.00 C ATOM 417 C LEU A 25 11.125 3.643 -0.255 1.00 0.00 C ATOM 418 O LEU A 25 11.615 4.512 0.442 1.00 0.00 O ATOM 419 CB LEU A 25 9.087 4.905 -1.030 1.00 0.00 C ATOM 420 CG LEU A 25 9.388 6.398 -1.195 1.00 0.00 C ATOM 421 CD1 LEU A 25 8.440 7.004 -2.233 1.00 0.00 C ATOM 422 CD2 LEU A 25 9.191 7.110 0.148 1.00 0.00 C ATOM 0 H LEU A 25 8.702 2.731 -1.999 1.00 0.00 H new ATOM 0 HA LEU A 25 10.974 4.595 -2.133 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.207 4.639 -1.616 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.853 4.689 0.012 1.00 0.00 H new ATOM 0 HG LEU A 25 10.418 6.523 -1.529 1.00 0.00 H new ATOM 0 HD11 LEU A 25 8.657 8.066 -2.348 1.00 0.00 H new ATOM 0 HD12 LEU A 25 8.578 6.500 -3.190 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.409 6.878 -1.902 1.00 0.00 H new ATOM 0 HD21 LEU A 25 9.405 8.172 0.031 1.00 0.00 H new ATOM 0 HD22 LEU A 25 8.161 6.982 0.480 1.00 0.00 H new ATOM 0 HD23 LEU A 25 9.867 6.683 0.889 1.00 0.00 H new ATOM 434 N GLU A 26 11.298 2.368 0.026 1.00 0.00 N ATOM 435 CA GLU A 26 12.105 1.938 1.211 1.00 0.00 C ATOM 436 C GLU A 26 13.434 1.309 0.767 1.00 0.00 C ATOM 437 O GLU A 26 14.482 1.826 1.097 1.00 0.00 O ATOM 438 CB GLU A 26 11.240 0.914 1.960 1.00 0.00 C ATOM 439 CG GLU A 26 10.393 1.604 3.038 1.00 0.00 C ATOM 440 CD GLU A 26 11.064 1.491 4.414 1.00 0.00 C ATOM 441 OE1 GLU A 26 11.070 0.402 4.969 1.00 0.00 O ATOM 442 OE2 GLU A 26 11.557 2.498 4.892 1.00 0.00 O ATOM 0 H GLU A 26 10.909 1.602 -0.524 1.00 0.00 H new ATOM 0 HA GLU A 26 12.360 2.785 1.848 1.00 0.00 H new ATOM 0 HB2 GLU A 26 10.589 0.396 1.256 1.00 0.00 H new ATOM 0 HB3 GLU A 26 11.878 0.159 2.420 1.00 0.00 H new ATOM 0 HG2 GLU A 26 10.255 2.654 2.781 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.402 1.151 3.073 1.00 0.00 H new