USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=4 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+ -141:sc= 0.0571 (180deg=-1.08) USER MOD Single : A 21 SER OG : rot -42:sc= 1.3 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.00904 USER MOD ----------------------------------------------------------------- ATOM 130 N ILE A 10 -13.933 0.030 -3.893 1.00 0.00 N ATOM 131 CA ILE A 10 -12.666 0.567 -4.500 1.00 0.00 C ATOM 132 C ILE A 10 -11.539 0.958 -3.515 1.00 0.00 C ATOM 133 O ILE A 10 -10.533 1.480 -3.957 1.00 0.00 O ATOM 134 CB ILE A 10 -13.123 1.717 -5.420 1.00 0.00 C ATOM 135 CG1 ILE A 10 -12.303 1.677 -6.724 1.00 0.00 C ATOM 136 CG2 ILE A 10 -13.057 3.098 -4.747 1.00 0.00 C ATOM 137 CD1 ILE A 10 -11.163 2.706 -6.751 1.00 0.00 C ATOM 0 HA ILE A 10 -12.159 -0.226 -5.049 1.00 0.00 H new ATOM 0 HB ILE A 10 -14.178 1.564 -5.648 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -11.886 0.678 -6.853 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -12.967 1.857 -7.569 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -13.392 3.861 -5.449 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -13.702 3.106 -3.868 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -12.031 3.307 -4.446 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -10.624 2.627 -7.695 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -11.576 3.710 -6.652 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -10.479 2.513 -5.925 1.00 0.00 H new ATOM 149 N SER A 11 -11.654 0.729 -2.226 1.00 0.00 N ATOM 150 CA SER A 11 -10.557 1.105 -1.273 1.00 0.00 C ATOM 151 C SER A 11 -9.687 -0.110 -0.920 1.00 0.00 C ATOM 152 O SER A 11 -8.495 0.039 -0.712 1.00 0.00 O ATOM 153 CB SER A 11 -11.245 1.686 -0.034 1.00 0.00 C ATOM 154 OG SER A 11 -10.335 2.535 0.660 1.00 0.00 O ATOM 0 H SER A 11 -12.467 0.294 -1.790 1.00 0.00 H new ATOM 0 HA SER A 11 -9.881 1.835 -1.718 1.00 0.00 H new ATOM 0 HB2 SER A 11 -12.132 2.248 -0.327 1.00 0.00 H new ATOM 0 HB3 SER A 11 -11.579 0.881 0.621 1.00 0.00 H new ATOM 0 HG SER A 11 -10.775 2.908 1.452 1.00 0.00 H new ATOM 160 N ARG A 12 -10.254 -1.296 -0.857 1.00 0.00 N ATOM 161 CA ARG A 12 -9.449 -2.517 -0.526 1.00 0.00 C ATOM 162 C ARG A 12 -8.411 -2.782 -1.631 1.00 0.00 C ATOM 163 O ARG A 12 -7.329 -3.259 -1.342 1.00 0.00 O ATOM 164 CB ARG A 12 -10.430 -3.689 -0.344 1.00 0.00 C ATOM 165 CG ARG A 12 -11.228 -4.004 -1.619 1.00 0.00 C ATOM 166 CD ARG A 12 -11.109 -5.496 -1.949 1.00 0.00 C ATOM 167 NE ARG A 12 -10.817 -5.581 -3.413 1.00 0.00 N ATOM 168 CZ ARG A 12 -11.782 -5.579 -4.303 1.00 0.00 C ATOM 169 NH1 ARG A 12 -12.841 -6.331 -4.124 1.00 0.00 N ATOM 170 NH2 ARG A 12 -11.687 -4.828 -5.374 1.00 0.00 N ATOM 0 H ARG A 12 -11.246 -1.469 -1.022 1.00 0.00 H new ATOM 0 HA ARG A 12 -8.886 -2.383 0.398 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -9.875 -4.577 -0.040 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -11.123 -3.454 0.464 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -12.275 -3.735 -1.480 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -10.854 -3.407 -2.451 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -10.313 -5.961 -1.366 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -12.032 -6.023 -1.706 1.00 0.00 H new ATOM 0 HE ARG A 12 -9.848 -5.642 -3.727 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -12.915 -6.918 -3.293 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -13.591 -6.329 -4.816 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -10.863 -4.245 -5.516 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -12.438 -4.827 -6.065 1.00 0.00 H new ATOM 184 N PHE A 13 -8.730 -2.461 -2.868 1.00 0.00 N ATOM 185 CA PHE A 13 -7.787 -2.661 -4.013 1.00 0.00 C ATOM 186 C PHE A 13 -6.721 -1.550 -3.966 1.00 0.00 C ATOM 187 O PHE A 13 -5.593 -1.773 -4.371 1.00 0.00 O ATOM 188 CB PHE A 13 -8.676 -2.647 -5.276 1.00 0.00 C ATOM 189 CG PHE A 13 -8.166 -1.723 -6.363 1.00 0.00 C ATOM 190 CD1 PHE A 13 -7.220 -2.175 -7.294 1.00 0.00 C ATOM 191 CD2 PHE A 13 -8.644 -0.407 -6.435 1.00 0.00 C ATOM 192 CE1 PHE A 13 -6.755 -1.313 -8.294 1.00 0.00 C ATOM 193 CE2 PHE A 13 -8.178 0.453 -7.435 1.00 0.00 C ATOM 194 CZ PHE A 13 -7.234 0.000 -8.364 1.00 0.00 C ATOM 0 H PHE A 13 -9.629 -2.059 -3.134 1.00 0.00 H new ATOM 0 HA PHE A 13 -7.230 -3.598 -3.989 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -8.745 -3.660 -5.674 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -9.685 -2.345 -4.997 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.850 -3.188 -7.240 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.372 -0.057 -5.718 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.027 -1.661 -9.011 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.547 1.467 -7.490 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.875 0.665 -9.136 1.00 0.00 H new ATOM 204 N ARG A 14 -7.070 -0.373 -3.472 1.00 0.00 N ATOM 205 CA ARG A 14 -6.098 0.766 -3.377 1.00 0.00 C ATOM 206 C ARG A 14 -4.872 0.367 -2.538 1.00 0.00 C ATOM 207 O ARG A 14 -3.808 0.918 -2.744 1.00 0.00 O ATOM 208 CB ARG A 14 -6.840 1.934 -2.713 1.00 0.00 C ATOM 209 CG ARG A 14 -7.596 2.746 -3.767 1.00 0.00 C ATOM 210 CD ARG A 14 -8.490 3.781 -3.075 1.00 0.00 C ATOM 211 NE ARG A 14 -7.738 5.072 -3.059 1.00 0.00 N ATOM 212 CZ ARG A 14 -8.338 6.162 -2.651 1.00 0.00 C ATOM 213 NH1 ARG A 14 -9.378 6.612 -3.307 1.00 0.00 N ATOM 214 NH2 ARG A 14 -7.896 6.790 -1.590 1.00 0.00 N ATOM 0 H ARG A 14 -8.005 -0.157 -3.127 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.736 1.045 -4.367 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.538 1.554 -1.967 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.131 2.575 -2.189 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.890 3.246 -4.431 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.201 2.084 -4.386 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.434 3.892 -3.608 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.732 3.464 -2.061 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.765 5.104 -3.363 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.716 6.114 -4.130 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.850 7.460 -2.995 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.087 6.430 -1.084 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.361 7.639 -1.269 1.00 0.00 H new ATOM 228 N ARG A 15 -5.002 -0.574 -1.620 1.00 0.00 N ATOM 229 CA ARG A 15 -3.840 -1.016 -0.780 1.00 0.00 C ATOM 230 C ARG A 15 -2.705 -1.505 -1.694 1.00 0.00 C ATOM 231 O ARG A 15 -1.547 -1.221 -1.440 1.00 0.00 O ATOM 232 CB ARG A 15 -4.346 -2.164 0.104 1.00 0.00 C ATOM 233 CG ARG A 15 -4.766 -1.632 1.480 1.00 0.00 C ATOM 234 CD ARG A 15 -6.289 -1.452 1.547 1.00 0.00 C ATOM 235 NE ARG A 15 -6.858 -2.819 1.748 1.00 0.00 N ATOM 236 CZ ARG A 15 -7.106 -3.267 2.954 1.00 0.00 C ATOM 237 NH1 ARG A 15 -8.071 -2.733 3.659 1.00 0.00 N ATOM 238 NH2 ARG A 15 -6.386 -4.244 3.447 1.00 0.00 N ATOM 0 H ARG A 15 -5.877 -1.058 -1.418 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.453 -0.201 -0.169 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.191 -2.656 -0.376 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.564 -2.914 0.220 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.441 -2.323 2.258 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.273 -0.679 1.674 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -6.568 -0.789 2.366 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -6.669 -1.002 0.630 1.00 0.00 H new ATOM 0 HE ARG A 15 -7.055 -3.409 0.939 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -8.626 -1.971 3.269 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -8.268 -3.079 4.598 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.635 -4.654 2.892 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -6.577 -4.595 4.386 1.00 0.00 H new ATOM 252 N LYS A 16 -3.033 -2.220 -2.751 1.00 0.00 N ATOM 253 CA LYS A 16 -1.996 -2.727 -3.705 1.00 0.00 C ATOM 254 C LYS A 16 -1.296 -1.531 -4.369 1.00 0.00 C ATOM 255 O LYS A 16 -0.094 -1.573 -4.572 1.00 0.00 O ATOM 256 CB LYS A 16 -2.743 -3.589 -4.730 1.00 0.00 C ATOM 257 CG LYS A 16 -1.755 -4.447 -5.526 1.00 0.00 C ATOM 258 CD LYS A 16 -2.404 -4.915 -6.834 1.00 0.00 C ATOM 259 CE LYS A 16 -1.624 -4.366 -8.037 1.00 0.00 C ATOM 260 NZ LYS A 16 -0.520 -5.338 -8.305 1.00 0.00 N ATOM 0 H LYS A 16 -3.991 -2.475 -2.993 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.225 -3.318 -3.211 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.463 -4.230 -4.220 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.309 -2.951 -5.408 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.854 -3.873 -5.742 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.449 -5.309 -4.933 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.423 -6.004 -6.870 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.439 -4.576 -6.877 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.273 -4.266 -8.907 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.225 -3.375 -7.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.042 -5.010 -9.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.091 -5.409 -7.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.924 -6.272 -8.519 1.00 0.00 H new ATOM 274 N ILE A 17 -2.027 -0.481 -4.690 1.00 0.00 N ATOM 275 CA ILE A 17 -1.407 0.729 -5.327 1.00 0.00 C ATOM 276 C ILE A 17 -0.396 1.291 -4.317 1.00 0.00 C ATOM 277 O ILE A 17 0.715 1.631 -4.679 1.00 0.00 O ATOM 278 CB ILE A 17 -2.525 1.748 -5.612 1.00 0.00 C ATOM 279 CG1 ILE A 17 -3.560 1.158 -6.580 1.00 0.00 C ATOM 280 CG2 ILE A 17 -1.931 3.015 -6.244 1.00 0.00 C ATOM 281 CD1 ILE A 17 -4.789 2.069 -6.660 1.00 0.00 C ATOM 0 H ILE A 17 -3.033 -0.413 -4.536 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.904 0.497 -6.266 1.00 0.00 H new ATOM 0 HB ILE A 17 -3.009 1.992 -4.666 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.119 1.043 -7.570 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.856 0.164 -6.245 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.729 3.731 -6.443 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.208 3.458 -5.560 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.434 2.757 -7.179 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -5.516 1.640 -7.350 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.238 2.162 -5.671 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -4.489 3.054 -7.016 1.00 0.00 H new ATOM 293 N ALA A 18 -0.782 1.373 -3.061 1.00 0.00 N ATOM 294 CA ALA A 18 0.132 1.893 -1.996 1.00 0.00 C ATOM 295 C ALA A 18 1.314 0.926 -1.825 1.00 0.00 C ATOM 296 O ALA A 18 2.418 1.368 -1.572 1.00 0.00 O ATOM 297 CB ALA A 18 -0.704 1.990 -0.715 1.00 0.00 C ATOM 0 H ALA A 18 -1.706 1.097 -2.728 1.00 0.00 H new ATOM 0 HA ALA A 18 0.546 2.870 -2.248 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.082 2.366 0.098 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.540 2.670 -0.877 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.085 1.003 -0.453 1.00 0.00 H new ATOM 303 N LYS A 19 1.098 -0.368 -1.967 1.00 0.00 N ATOM 304 CA LYS A 19 2.207 -1.371 -1.825 1.00 0.00 C ATOM 305 C LYS A 19 3.369 -1.009 -2.767 1.00 0.00 C ATOM 306 O LYS A 19 4.522 -1.191 -2.418 1.00 0.00 O ATOM 307 CB LYS A 19 1.605 -2.733 -2.197 1.00 0.00 C ATOM 308 CG LYS A 19 1.756 -3.714 -1.031 1.00 0.00 C ATOM 309 CD LYS A 19 3.053 -4.515 -1.192 1.00 0.00 C ATOM 310 CE LYS A 19 3.883 -4.477 0.099 1.00 0.00 C ATOM 311 NZ LYS A 19 4.407 -3.082 0.245 1.00 0.00 N ATOM 0 H LYS A 19 0.186 -0.774 -2.178 1.00 0.00 H new ATOM 0 HA LYS A 19 2.608 -1.388 -0.812 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.551 -2.616 -2.449 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.103 -3.129 -3.082 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.768 -3.171 -0.086 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.902 -4.390 -0.999 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.818 -5.548 -1.448 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.637 -4.107 -2.017 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.271 -4.750 0.959 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.703 -5.193 0.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.382 -3.113 0.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.396 -2.608 -0.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.808 -2.554 0.911 1.00 0.00 H new ATOM 325 N ARG A 20 3.057 -0.492 -3.939 1.00 0.00 N ATOM 326 CA ARG A 20 4.107 -0.091 -4.928 1.00 0.00 C ATOM 327 C ARG A 20 4.900 1.099 -4.366 1.00 0.00 C ATOM 328 O ARG A 20 6.118 1.091 -4.403 1.00 0.00 O ATOM 329 CB ARG A 20 3.364 0.314 -6.211 1.00 0.00 C ATOM 330 CG ARG A 20 3.748 -0.607 -7.374 1.00 0.00 C ATOM 331 CD ARG A 20 3.581 0.138 -8.705 1.00 0.00 C ATOM 332 NE ARG A 20 3.915 -0.853 -9.772 1.00 0.00 N ATOM 333 CZ ARG A 20 3.096 -1.051 -10.772 1.00 0.00 C ATOM 334 NH1 ARG A 20 2.116 -1.907 -10.645 1.00 0.00 N ATOM 335 NH2 ARG A 20 3.269 -0.392 -11.889 1.00 0.00 N ATOM 0 H ARG A 20 2.100 -0.330 -4.253 1.00 0.00 H new ATOM 0 HA ARG A 20 4.809 -0.900 -5.129 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.288 0.267 -6.044 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.603 1.347 -6.465 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.780 -0.940 -7.260 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.122 -1.499 -7.365 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.562 0.508 -8.821 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.242 1.003 -8.754 1.00 0.00 H new ATOM 0 HE ARG A 20 4.788 -1.379 -9.720 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.994 -2.416 -9.770 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.474 -2.066 -11.421 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.039 0.271 -11.976 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.634 -0.542 -12.673 1.00 0.00 H new ATOM 349 N SER A 21 4.226 2.109 -3.849 1.00 0.00 N ATOM 350 CA SER A 21 4.945 3.297 -3.284 1.00 0.00 C ATOM 351 C SER A 21 5.794 2.897 -2.067 1.00 0.00 C ATOM 352 O SER A 21 6.862 3.449 -1.869 1.00 0.00 O ATOM 353 CB SER A 21 3.884 4.353 -2.936 1.00 0.00 C ATOM 354 OG SER A 21 3.137 3.972 -1.784 1.00 0.00 O ATOM 0 H SER A 21 3.209 2.158 -3.796 1.00 0.00 H new ATOM 0 HA SER A 21 5.644 3.711 -4.010 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.368 5.313 -2.758 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.210 4.488 -3.782 1.00 0.00 H new ATOM 0 HG SER A 21 2.925 3.016 -1.833 1.00 0.00 H new ATOM 360 N ILE A 22 5.342 1.950 -1.271 1.00 0.00 N ATOM 361 CA ILE A 22 6.124 1.502 -0.071 1.00 0.00 C ATOM 362 C ILE A 22 7.407 0.793 -0.538 1.00 0.00 C ATOM 363 O ILE A 22 8.441 0.947 0.083 1.00 0.00 O ATOM 364 CB ILE A 22 5.215 0.559 0.735 1.00 0.00 C ATOM 365 CG1 ILE A 22 3.999 1.330 1.265 1.00 0.00 C ATOM 366 CG2 ILE A 22 5.983 -0.026 1.927 1.00 0.00 C ATOM 367 CD1 ILE A 22 2.812 0.381 1.447 1.00 0.00 C ATOM 0 H ILE A 22 4.455 1.465 -1.405 1.00 0.00 H new ATOM 0 HA ILE A 22 6.425 2.341 0.556 1.00 0.00 H new ATOM 0 HB ILE A 22 4.887 -0.247 0.078 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.245 1.803 2.216 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.734 2.128 0.571 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.329 -0.692 2.490 1.00 0.00 H new ATOM 0 HG22 ILE A 22 6.846 -0.585 1.565 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.321 0.783 2.574 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.955 0.939 1.824 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.558 -0.072 0.489 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.077 -0.401 2.159 1.00 0.00 H new ATOM 379 N LYS A 23 7.350 0.037 -1.616 1.00 0.00 N ATOM 380 CA LYS A 23 8.565 -0.674 -2.131 1.00 0.00 C ATOM 381 C LYS A 23 9.625 0.376 -2.503 1.00 0.00 C ATOM 382 O LYS A 23 10.779 0.244 -2.136 1.00 0.00 O ATOM 383 CB LYS A 23 8.108 -1.479 -3.354 1.00 0.00 C ATOM 384 CG LYS A 23 9.213 -2.455 -3.766 1.00 0.00 C ATOM 385 CD LYS A 23 8.624 -3.612 -4.580 1.00 0.00 C ATOM 386 CE LYS A 23 8.846 -3.361 -6.076 1.00 0.00 C ATOM 387 NZ LYS A 23 8.226 -4.519 -6.783 1.00 0.00 N ATOM 0 H LYS A 23 6.503 -0.117 -2.164 1.00 0.00 H new ATOM 0 HA LYS A 23 9.009 -1.344 -1.394 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.194 -2.025 -3.122 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.876 -0.806 -4.180 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.967 -1.933 -4.355 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.714 -2.843 -2.879 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.093 -4.551 -4.286 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.558 -3.709 -4.372 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.387 -2.423 -6.387 1.00 0.00 H new ATOM 0 HE3 LYS A 23 9.909 -3.287 -6.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.346 -4.404 -7.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.687 -5.400 -6.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.212 -4.562 -6.556 1.00 0.00 H new ATOM 401 N THR A 24 9.233 1.412 -3.210 1.00 0.00 N ATOM 402 CA THR A 24 10.203 2.486 -3.596 1.00 0.00 C ATOM 403 C THR A 24 10.626 3.221 -2.313 1.00 0.00 C ATOM 404 O THR A 24 11.791 3.522 -2.140 1.00 0.00 O ATOM 405 CB THR A 24 9.474 3.433 -4.563 1.00 0.00 C ATOM 406 OG1 THR A 24 8.728 2.681 -5.515 1.00 0.00 O ATOM 407 CG2 THR A 24 10.493 4.301 -5.303 1.00 0.00 C ATOM 0 H THR A 24 8.278 1.559 -3.537 1.00 0.00 H new ATOM 0 HA THR A 24 11.094 2.090 -4.083 1.00 0.00 H new ATOM 0 HB THR A 24 8.797 4.066 -3.989 1.00 0.00 H new ATOM 0 HG1 THR A 24 8.266 3.293 -6.125 1.00 0.00 H new ATOM 0 HG21 THR A 24 9.972 4.971 -5.987 1.00 0.00 H new ATOM 0 HG22 THR A 24 11.061 4.889 -4.582 1.00 0.00 H new ATOM 0 HG23 THR A 24 11.173 3.663 -5.867 1.00 0.00 H new ATOM 415 N LEU A 25 9.685 3.492 -1.427 1.00 0.00 N ATOM 416 CA LEU A 25 9.970 4.193 -0.133 1.00 0.00 C ATOM 417 C LEU A 25 10.944 3.357 0.710 1.00 0.00 C ATOM 418 O LEU A 25 11.833 3.910 1.326 1.00 0.00 O ATOM 419 CB LEU A 25 8.620 4.337 0.583 1.00 0.00 C ATOM 420 CG LEU A 25 8.777 5.152 1.874 1.00 0.00 C ATOM 421 CD1 LEU A 25 7.857 6.374 1.843 1.00 0.00 C ATOM 422 CD2 LEU A 25 8.412 4.277 3.078 1.00 0.00 C ATOM 0 H LEU A 25 8.704 3.246 -1.557 1.00 0.00 H new ATOM 0 HA LEU A 25 10.432 5.167 -0.294 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.903 4.825 -0.077 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.219 3.351 0.816 1.00 0.00 H new ATOM 0 HG LEU A 25 9.812 5.485 1.957 1.00 0.00 H new ATOM 0 HD11 LEU A 25 7.978 6.944 2.764 1.00 0.00 H new ATOM 0 HD12 LEU A 25 8.116 7.003 0.991 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.821 6.047 1.752 1.00 0.00 H new ATOM 0 HD21 LEU A 25 8.523 4.855 3.995 1.00 0.00 H new ATOM 0 HD22 LEU A 25 7.379 3.941 2.984 1.00 0.00 H new ATOM 0 HD23 LEU A 25 9.073 3.411 3.112 1.00 0.00 H new ATOM 434 N GLU A 26 10.790 2.054 0.738 1.00 0.00 N ATOM 435 CA GLU A 26 11.711 1.187 1.535 1.00 0.00 C ATOM 436 C GLU A 26 13.087 1.138 0.859 1.00 0.00 C ATOM 437 O GLU A 26 14.091 1.162 1.543 1.00 0.00 O ATOM 438 CB GLU A 26 11.057 -0.196 1.594 1.00 0.00 C ATOM 439 CG GLU A 26 9.982 -0.194 2.686 1.00 0.00 C ATOM 440 CD GLU A 26 9.619 -1.631 3.057 1.00 0.00 C ATOM 441 OE1 GLU A 26 10.364 -2.223 3.820 1.00 0.00 O ATOM 442 OE2 GLU A 26 8.607 -2.112 2.575 1.00 0.00 O ATOM 0 H GLU A 26 10.058 1.551 0.237 1.00 0.00 H new ATOM 0 HA GLU A 26 11.869 1.570 2.543 1.00 0.00 H new ATOM 0 HB2 GLU A 26 10.613 -0.444 0.630 1.00 0.00 H new ATOM 0 HB3 GLU A 26 11.807 -0.958 1.805 1.00 0.00 H new ATOM 0 HG2 GLU A 26 10.345 0.338 3.566 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.096 0.336 2.336 1.00 0.00 H new