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 74:sc= 0.0175 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 75:sc= 0.512 USER MOD ----------------------------------------------------------------- ATOM 130 N ILE A 10 -12.605 -1.873 -4.475 1.00 0.00 N ATOM 131 CA ILE A 10 -11.685 -0.733 -4.795 1.00 0.00 C ATOM 132 C ILE A 10 -10.774 -0.372 -3.612 1.00 0.00 C ATOM 133 O ILE A 10 -9.605 -0.129 -3.828 1.00 0.00 O ATOM 134 CB ILE A 10 -12.594 0.424 -5.249 1.00 0.00 C ATOM 135 CG1 ILE A 10 -11.779 1.475 -6.020 1.00 0.00 C ATOM 136 CG2 ILE A 10 -13.359 1.076 -4.088 1.00 0.00 C ATOM 137 CD1 ILE A 10 -10.928 2.363 -5.102 1.00 0.00 C ATOM 0 HA ILE A 10 -10.983 -0.993 -5.587 1.00 0.00 H new ATOM 0 HB ILE A 10 -13.345 -0.006 -5.912 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -11.128 0.970 -6.734 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -12.458 2.103 -6.596 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -13.982 1.884 -4.471 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -13.989 0.330 -3.603 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -12.649 1.477 -3.364 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -10.376 3.085 -5.704 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -11.577 2.893 -4.405 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -10.226 1.743 -4.545 1.00 0.00 H new ATOM 149 N SER A 11 -11.270 -0.337 -2.392 1.00 0.00 N ATOM 150 CA SER A 11 -10.402 0.007 -1.215 1.00 0.00 C ATOM 151 C SER A 11 -9.268 -1.021 -1.081 1.00 0.00 C ATOM 152 O SER A 11 -8.143 -0.650 -0.802 1.00 0.00 O ATOM 153 CB SER A 11 -11.308 0.014 0.018 1.00 0.00 C ATOM 154 OG SER A 11 -12.065 1.220 0.014 1.00 0.00 O ATOM 0 H SER A 11 -12.244 -0.533 -2.161 1.00 0.00 H new ATOM 0 HA SER A 11 -9.931 0.982 -1.335 1.00 0.00 H new ATOM 0 HB2 SER A 11 -11.972 -0.850 0.005 1.00 0.00 H new ATOM 0 HB3 SER A 11 -10.711 -0.056 0.927 1.00 0.00 H new ATOM 0 HG SER A 11 -12.653 1.240 0.798 1.00 0.00 H new ATOM 160 N ARG A 12 -9.556 -2.289 -1.295 1.00 0.00 N ATOM 161 CA ARG A 12 -8.505 -3.356 -1.205 1.00 0.00 C ATOM 162 C ARG A 12 -7.449 -3.110 -2.304 1.00 0.00 C ATOM 163 O ARG A 12 -6.294 -3.456 -2.144 1.00 0.00 O ATOM 164 CB ARG A 12 -9.216 -4.702 -1.423 1.00 0.00 C ATOM 165 CG ARG A 12 -10.245 -4.989 -0.320 1.00 0.00 C ATOM 166 CD ARG A 12 -9.564 -5.199 1.038 1.00 0.00 C ATOM 167 NE ARG A 12 -10.358 -6.258 1.735 1.00 0.00 N ATOM 168 CZ ARG A 12 -10.770 -6.086 2.966 1.00 0.00 C ATOM 169 NH1 ARG A 12 -9.899 -6.004 3.940 1.00 0.00 N ATOM 170 NH2 ARG A 12 -12.049 -5.997 3.223 1.00 0.00 N ATOM 0 H ARG A 12 -10.487 -2.631 -1.531 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.999 -3.351 -0.240 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -9.714 -4.697 -2.392 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -8.477 -5.503 -1.448 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -10.949 -4.159 -0.252 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -10.822 -5.876 -0.581 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -8.527 -5.509 0.911 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -9.553 -4.275 1.616 1.00 0.00 H new ATOM 0 HE ARG A 12 -10.581 -7.125 1.245 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -8.901 -6.074 3.739 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -10.218 -5.870 4.900 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -12.727 -6.062 2.464 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -12.368 -5.863 4.182 1.00 0.00 H new ATOM 184 N PHE A 13 -7.843 -2.505 -3.405 1.00 0.00 N ATOM 185 CA PHE A 13 -6.915 -2.192 -4.538 1.00 0.00 C ATOM 186 C PHE A 13 -6.256 -0.824 -4.270 1.00 0.00 C ATOM 187 O PHE A 13 -5.109 -0.621 -4.621 1.00 0.00 O ATOM 188 CB PHE A 13 -7.813 -2.240 -5.792 1.00 0.00 C ATOM 189 CG PHE A 13 -7.453 -1.196 -6.827 1.00 0.00 C ATOM 190 CD1 PHE A 13 -6.377 -1.406 -7.699 1.00 0.00 C ATOM 191 CD2 PHE A 13 -8.204 -0.017 -6.913 1.00 0.00 C ATOM 192 CE1 PHE A 13 -6.054 -0.436 -8.655 1.00 0.00 C ATOM 193 CE2 PHE A 13 -7.881 0.952 -7.870 1.00 0.00 C ATOM 194 CZ PHE A 13 -6.806 0.743 -8.740 1.00 0.00 C ATOM 0 H PHE A 13 -8.805 -2.206 -3.566 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.084 -2.886 -4.664 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.741 -3.229 -6.244 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -8.852 -2.101 -5.492 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.797 -2.315 -7.634 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.033 0.145 -6.240 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.224 -0.597 -9.328 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.461 1.860 -7.937 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.555 1.491 -9.478 1.00 0.00 H new ATOM 204 N ARG A 14 -6.967 0.096 -3.650 1.00 0.00 N ATOM 205 CA ARG A 14 -6.422 1.457 -3.329 1.00 0.00 C ATOM 206 C ARG A 14 -5.188 1.285 -2.432 1.00 0.00 C ATOM 207 O ARG A 14 -4.146 1.849 -2.711 1.00 0.00 O ATOM 208 CB ARG A 14 -7.549 2.192 -2.592 1.00 0.00 C ATOM 209 CG ARG A 14 -7.419 3.705 -2.783 1.00 0.00 C ATOM 210 CD ARG A 14 -8.090 4.424 -1.605 1.00 0.00 C ATOM 211 NE ARG A 14 -7.011 5.179 -0.900 1.00 0.00 N ATOM 212 CZ ARG A 14 -7.322 6.038 0.035 1.00 0.00 C ATOM 213 NH1 ARG A 14 -7.477 5.621 1.267 1.00 0.00 N ATOM 214 NH2 ARG A 14 -7.476 7.301 -0.269 1.00 0.00 N ATOM 0 H ARG A 14 -7.930 -0.047 -3.346 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.117 2.018 -4.213 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -8.516 1.854 -2.965 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.515 1.950 -1.530 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.368 3.986 -2.845 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.885 4.006 -3.721 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.870 5.099 -1.956 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.565 3.709 -0.934 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.034 5.025 -1.148 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.355 4.633 1.490 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.720 6.284 2.003 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.353 7.612 -1.233 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.719 7.975 0.458 1.00 0.00 H new ATOM 228 N ARG A 15 -5.304 0.506 -1.378 1.00 0.00 N ATOM 229 CA ARG A 15 -4.142 0.272 -0.459 1.00 0.00 C ATOM 230 C ARG A 15 -3.001 -0.419 -1.225 1.00 0.00 C ATOM 231 O ARG A 15 -1.845 -0.194 -0.920 1.00 0.00 O ATOM 232 CB ARG A 15 -4.641 -0.586 0.718 1.00 0.00 C ATOM 233 CG ARG A 15 -5.250 -1.916 0.255 1.00 0.00 C ATOM 234 CD ARG A 15 -4.167 -2.995 0.149 1.00 0.00 C ATOM 235 NE ARG A 15 -4.855 -4.272 0.480 1.00 0.00 N ATOM 236 CZ ARG A 15 -4.558 -4.899 1.588 1.00 0.00 C ATOM 237 NH1 ARG A 15 -4.956 -4.416 2.739 1.00 0.00 N ATOM 238 NH2 ARG A 15 -3.863 -6.007 1.539 1.00 0.00 N ATOM 0 H ARG A 15 -6.161 0.019 -1.115 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.747 1.213 -0.076 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.811 -0.786 1.396 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.386 -0.025 1.283 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.021 -2.234 0.957 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.735 -1.783 -0.712 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.739 -3.026 -0.853 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.347 -2.799 0.840 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.555 -4.656 -0.155 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.497 -3.552 2.770 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.725 -4.904 3.604 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.556 -6.377 0.639 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.628 -6.500 2.400 1.00 0.00 H new ATOM 252 N LYS A 16 -3.316 -1.241 -2.211 1.00 0.00 N ATOM 253 CA LYS A 16 -2.262 -1.944 -3.011 1.00 0.00 C ATOM 254 C LYS A 16 -1.462 -0.895 -3.792 1.00 0.00 C ATOM 255 O LYS A 16 -0.258 -1.018 -3.904 1.00 0.00 O ATOM 256 CB LYS A 16 -2.972 -2.906 -3.976 1.00 0.00 C ATOM 257 CG LYS A 16 -3.226 -4.260 -3.306 1.00 0.00 C ATOM 258 CD LYS A 16 -3.508 -5.332 -4.367 1.00 0.00 C ATOM 259 CE LYS A 16 -4.922 -5.160 -4.936 1.00 0.00 C ATOM 260 NZ LYS A 16 -5.116 -6.269 -5.919 1.00 0.00 N ATOM 0 H LYS A 16 -4.273 -1.453 -2.494 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.579 -2.503 -2.371 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.918 -2.472 -4.299 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.364 -3.046 -4.870 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.360 -4.547 -2.710 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.072 -4.183 -2.623 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.774 -5.260 -5.170 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.404 -6.324 -3.928 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.669 -5.208 -4.143 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.031 -4.189 -5.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.065 -6.200 -6.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.400 -6.196 -6.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.018 -7.184 -5.434 1.00 0.00 H new ATOM 274 N ILE A 17 -2.119 0.124 -4.309 1.00 0.00 N ATOM 275 CA ILE A 17 -1.416 1.205 -5.074 1.00 0.00 C ATOM 276 C ILE A 17 -0.418 1.864 -4.110 1.00 0.00 C ATOM 277 O ILE A 17 0.744 2.028 -4.435 1.00 0.00 O ATOM 278 CB ILE A 17 -2.497 2.201 -5.531 1.00 0.00 C ATOM 279 CG1 ILE A 17 -3.471 1.526 -6.506 1.00 0.00 C ATOM 280 CG2 ILE A 17 -1.859 3.401 -6.239 1.00 0.00 C ATOM 281 CD1 ILE A 17 -4.833 2.220 -6.423 1.00 0.00 C ATOM 0 H ILE A 17 -3.128 0.251 -4.230 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.875 0.837 -5.946 1.00 0.00 H new ATOM 0 HB ILE A 17 -3.033 2.538 -4.644 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.083 1.582 -7.523 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.573 0.469 -6.262 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.639 4.094 -6.555 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.179 3.908 -5.555 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.305 3.056 -7.112 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -5.527 1.743 -7.115 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.220 2.141 -5.407 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -4.722 3.272 -6.688 1.00 0.00 H new ATOM 293 N ALA A 18 -0.872 2.222 -2.927 1.00 0.00 N ATOM 294 CA ALA A 18 0.031 2.858 -1.917 1.00 0.00 C ATOM 295 C ALA A 18 1.100 1.844 -1.484 1.00 0.00 C ATOM 296 O ALA A 18 2.244 2.219 -1.319 1.00 0.00 O ATOM 297 CB ALA A 18 -0.856 3.269 -0.737 1.00 0.00 C ATOM 0 H ALA A 18 -1.837 2.098 -2.620 1.00 0.00 H new ATOM 0 HA ALA A 18 0.549 3.729 -2.319 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.244 3.740 0.032 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.614 3.974 -1.080 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.342 2.386 -0.323 1.00 0.00 H new ATOM 303 N LYS A 19 0.736 0.586 -1.316 1.00 0.00 N ATOM 304 CA LYS A 19 1.716 -0.474 -0.906 1.00 0.00 C ATOM 305 C LYS A 19 2.878 -0.518 -1.906 1.00 0.00 C ATOM 306 O LYS A 19 4.012 -0.713 -1.508 1.00 0.00 O ATOM 307 CB LYS A 19 0.961 -1.811 -0.914 1.00 0.00 C ATOM 308 CG LYS A 19 0.637 -2.248 0.519 1.00 0.00 C ATOM 309 CD LYS A 19 1.440 -3.505 0.874 1.00 0.00 C ATOM 310 CE LYS A 19 1.719 -3.545 2.382 1.00 0.00 C ATOM 311 NZ LYS A 19 3.148 -3.952 2.529 1.00 0.00 N ATOM 0 H LYS A 19 -0.217 0.248 -1.449 1.00 0.00 H new ATOM 0 HA LYS A 19 2.127 -0.269 0.082 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.040 -1.713 -1.488 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.564 -2.574 -1.406 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.875 -1.445 1.216 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.430 -2.448 0.615 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.887 -4.395 0.575 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.380 -3.513 0.322 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.543 -2.570 2.837 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.059 -4.254 2.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.394 -3.996 3.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.289 -4.888 2.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.758 -3.256 2.054 1.00 0.00 H new ATOM 325 N ARG A 20 2.595 -0.328 -3.179 1.00 0.00 N ATOM 326 CA ARG A 20 3.653 -0.337 -4.238 1.00 0.00 C ATOM 327 C ARG A 20 4.516 0.927 -4.092 1.00 0.00 C ATOM 328 O ARG A 20 5.723 0.856 -4.240 1.00 0.00 O ATOM 329 CB ARG A 20 2.909 -0.345 -5.581 1.00 0.00 C ATOM 330 CG ARG A 20 3.857 -0.747 -6.717 1.00 0.00 C ATOM 331 CD ARG A 20 4.191 0.472 -7.585 1.00 0.00 C ATOM 332 NE ARG A 20 5.089 -0.026 -8.672 1.00 0.00 N ATOM 333 CZ ARG A 20 5.628 0.814 -9.518 1.00 0.00 C ATOM 334 NH1 ARG A 20 6.753 1.416 -9.221 1.00 0.00 N ATOM 335 NH2 ARG A 20 5.034 1.046 -10.661 1.00 0.00 N ATOM 0 H ARG A 20 1.652 -0.164 -3.531 1.00 0.00 H new ATOM 0 HA ARG A 20 4.314 -1.200 -4.162 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.071 -1.041 -5.535 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.493 0.643 -5.779 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.773 -1.170 -6.304 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.395 -1.522 -7.328 1.00 0.00 H new ATOM 0 HD2 ARG A 20 3.286 0.915 -8.000 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.684 1.246 -6.997 1.00 0.00 H new ATOM 0 HE ARG A 20 5.282 -1.024 -8.754 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.211 1.230 -8.329 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.171 2.070 -9.882 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.158 0.574 -10.886 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.447 1.699 -11.327 1.00 0.00 H new ATOM 349 N SER A 21 3.911 2.061 -3.802 1.00 0.00 N ATOM 350 CA SER A 21 4.689 3.331 -3.637 1.00 0.00 C ATOM 351 C SER A 21 5.661 3.175 -2.461 1.00 0.00 C ATOM 352 O SER A 21 6.834 3.473 -2.590 1.00 0.00 O ATOM 353 CB SER A 21 3.669 4.435 -3.347 1.00 0.00 C ATOM 354 OG SER A 21 2.818 4.603 -4.473 1.00 0.00 O ATOM 0 H SER A 21 2.904 2.158 -3.672 1.00 0.00 H new ATOM 0 HA SER A 21 5.270 3.571 -4.528 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.079 4.178 -2.467 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.183 5.370 -3.124 1.00 0.00 H new ATOM 0 HG SER A 21 2.189 3.853 -4.522 1.00 0.00 H new ATOM 360 N ILE A 22 5.175 2.701 -1.334 1.00 0.00 N ATOM 361 CA ILE A 22 6.049 2.504 -0.132 1.00 0.00 C ATOM 362 C ILE A 22 7.070 1.402 -0.443 1.00 0.00 C ATOM 363 O ILE A 22 8.233 1.563 -0.135 1.00 0.00 O ATOM 364 CB ILE A 22 5.143 2.088 1.040 1.00 0.00 C ATOM 365 CG1 ILE A 22 4.085 3.164 1.319 1.00 0.00 C ATOM 366 CG2 ILE A 22 5.981 1.884 2.308 1.00 0.00 C ATOM 367 CD1 ILE A 22 2.751 2.493 1.654 1.00 0.00 C ATOM 0 H ILE A 22 4.199 2.440 -1.196 1.00 0.00 H new ATOM 0 HA ILE A 22 6.588 3.416 0.126 1.00 0.00 H new ATOM 0 HB ILE A 22 4.648 1.157 0.766 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.404 3.797 2.147 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.971 3.811 0.449 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.330 1.590 3.131 1.00 0.00 H new ATOM 0 HG22 ILE A 22 6.721 1.103 2.133 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.489 2.814 2.562 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.999 3.257 1.852 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.431 1.879 0.812 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.871 1.865 2.536 1.00 0.00 H new ATOM 379 N LYS A 23 6.641 0.310 -1.044 1.00 0.00 N ATOM 380 CA LYS A 23 7.569 -0.817 -1.392 1.00 0.00 C ATOM 381 C LYS A 23 8.771 -0.289 -2.190 1.00 0.00 C ATOM 382 O LYS A 23 9.885 -0.701 -1.933 1.00 0.00 O ATOM 383 CB LYS A 23 6.750 -1.810 -2.224 1.00 0.00 C ATOM 384 CG LYS A 23 7.500 -3.139 -2.365 1.00 0.00 C ATOM 385 CD LYS A 23 7.580 -3.524 -3.844 1.00 0.00 C ATOM 386 CE LYS A 23 7.470 -5.044 -3.992 1.00 0.00 C ATOM 387 NZ LYS A 23 6.943 -5.285 -5.367 1.00 0.00 N ATOM 0 H LYS A 23 5.669 0.152 -1.311 1.00 0.00 H new ATOM 0 HA LYS A 23 7.967 -1.298 -0.499 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.783 -1.980 -1.750 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.552 -1.391 -3.211 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.503 -3.049 -1.947 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.988 -3.919 -1.802 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.779 -3.037 -4.400 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.521 -3.175 -4.269 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.441 -5.521 -3.857 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.802 -5.462 -3.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.846 -6.308 -5.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.014 -4.829 -5.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.602 -4.886 -6.066 1.00 0.00 H new ATOM 401 N THR A 24 8.558 0.612 -3.126 1.00 0.00 N ATOM 402 CA THR A 24 9.689 1.179 -3.931 1.00 0.00 C ATOM 403 C THR A 24 10.598 1.973 -2.978 1.00 0.00 C ATOM 404 O THR A 24 11.810 1.866 -3.039 1.00 0.00 O ATOM 405 CB THR A 24 9.055 2.096 -4.993 1.00 0.00 C ATOM 406 OG1 THR A 24 8.197 1.337 -5.836 1.00 0.00 O ATOM 407 CG2 THR A 24 10.135 2.756 -5.856 1.00 0.00 C ATOM 0 H THR A 24 7.638 0.981 -3.367 1.00 0.00 H new ATOM 0 HA THR A 24 10.290 0.412 -4.419 1.00 0.00 H new ATOM 0 HB THR A 24 8.486 2.869 -4.477 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.367 1.131 -5.357 1.00 0.00 H new ATOM 0 HG21 THR A 24 9.664 3.399 -6.599 1.00 0.00 H new ATOM 0 HG22 THR A 24 10.792 3.353 -5.223 1.00 0.00 H new ATOM 0 HG23 THR A 24 10.719 1.986 -6.360 1.00 0.00 H new ATOM 415 N LEU A 25 10.005 2.754 -2.100 1.00 0.00 N ATOM 416 CA LEU A 25 10.790 3.563 -1.116 1.00 0.00 C ATOM 417 C LEU A 25 11.589 2.600 -0.226 1.00 0.00 C ATOM 418 O LEU A 25 12.770 2.803 -0.017 1.00 0.00 O ATOM 419 CB LEU A 25 9.757 4.360 -0.300 1.00 0.00 C ATOM 420 CG LEU A 25 10.201 5.812 -0.076 1.00 0.00 C ATOM 421 CD1 LEU A 25 11.455 5.872 0.802 1.00 0.00 C ATOM 422 CD2 LEU A 25 10.477 6.499 -1.419 1.00 0.00 C ATOM 0 H LEU A 25 8.994 2.864 -2.026 1.00 0.00 H new ATOM 0 HA LEU A 25 11.497 4.244 -1.590 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.798 4.350 -0.819 1.00 0.00 H new ATOM 0 HB3 LEU A 25 9.603 3.875 0.664 1.00 0.00 H new ATOM 0 HG LEU A 25 9.393 6.335 0.435 1.00 0.00 H new ATOM 0 HD11 LEU A 25 11.749 6.912 0.946 1.00 0.00 H new ATOM 0 HD12 LEU A 25 11.244 5.418 1.770 1.00 0.00 H new ATOM 0 HD13 LEU A 25 12.266 5.329 0.316 1.00 0.00 H new ATOM 0 HD21 LEU A 25 10.791 7.528 -1.244 1.00 0.00 H new ATOM 0 HD22 LEU A 25 11.267 5.964 -1.946 1.00 0.00 H new ATOM 0 HD23 LEU A 25 9.570 6.494 -2.023 1.00 0.00 H new ATOM 434 N GLU A 26 10.946 1.565 0.270 1.00 0.00 N ATOM 435 CA GLU A 26 11.634 0.562 1.138 1.00 0.00 C ATOM 436 C GLU A 26 12.755 -0.144 0.364 1.00 0.00 C ATOM 437 O GLU A 26 13.766 -0.464 0.955 1.00 0.00 O ATOM 438 CB GLU A 26 10.568 -0.437 1.608 1.00 0.00 C ATOM 439 CG GLU A 26 10.130 -0.087 3.036 1.00 0.00 C ATOM 440 CD GLU A 26 11.262 -0.386 4.028 1.00 0.00 C ATOM 441 OE1 GLU A 26 11.400 -1.534 4.415 1.00 0.00 O ATOM 442 OE2 GLU A 26 11.972 0.540 4.387 1.00 0.00 O ATOM 0 H GLU A 26 9.958 1.374 0.105 1.00 0.00 H new ATOM 0 HA GLU A 26 12.101 1.046 1.996 1.00 0.00 H new ATOM 0 HB2 GLU A 26 9.710 -0.411 0.937 1.00 0.00 H new ATOM 0 HB3 GLU A 26 10.966 -1.451 1.577 1.00 0.00 H new ATOM 0 HG2 GLU A 26 9.857 0.967 3.092 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.242 -0.661 3.303 1.00 0.00 H new