USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 337 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= -0.169 (180deg=-0.169) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 121:sc= -1.39! USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 160:sc= -0.0294 (180deg=-0.378) USER MOD Single : A 35 ASN : amide:sc= -0.46 K(o=-0.46,f=-2.3!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -91:sc= -0.0466 USER MOD Single : A 46 LYS NZ :NH3+ -117:sc= 1.05 (180deg=-1.12) USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 -0.184 12.977 -4.347 1.00 0.00 N ATOM 146 CA LEU A 9 -0.288 11.697 -3.661 1.00 0.00 C ATOM 147 C LEU A 9 -0.944 10.647 -4.553 1.00 0.00 C ATOM 148 O LEU A 9 -0.649 9.459 -4.440 1.00 0.00 O ATOM 149 CB LEU A 9 -1.071 11.864 -2.359 1.00 0.00 C ATOM 150 CG LEU A 9 -0.492 12.904 -1.406 1.00 0.00 C ATOM 151 CD1 LEU A 9 -1.606 13.660 -0.708 1.00 0.00 C ATOM 152 CD2 LEU A 9 0.425 12.239 -0.394 1.00 0.00 C ATOM 0 HA LEU A 9 0.718 11.350 -3.425 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.098 12.141 -2.599 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.111 10.902 -1.847 1.00 0.00 H new ATOM 0 HG LEU A 9 0.095 13.619 -1.983 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.176 14.399 -0.031 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.224 14.165 -1.451 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.220 12.961 -0.140 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.831 12.993 0.280 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.139 11.505 0.181 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.242 11.741 -0.916 1.00 0.00 H new ATOM 164 N LYS A 10 -1.839 11.097 -5.434 1.00 0.00 N ATOM 165 CA LYS A 10 -2.550 10.208 -6.354 1.00 0.00 C ATOM 166 C LYS A 10 -1.648 9.086 -6.867 1.00 0.00 C ATOM 167 O LYS A 10 -1.998 7.912 -6.784 1.00 0.00 O ATOM 168 CB LYS A 10 -3.103 11.007 -7.536 1.00 0.00 C ATOM 169 CG LYS A 10 -4.027 12.143 -7.127 1.00 0.00 C ATOM 170 CD LYS A 10 -5.173 11.644 -6.260 1.00 0.00 C ATOM 171 CE LYS A 10 -6.378 12.567 -6.348 1.00 0.00 C ATOM 172 NZ LYS A 10 -7.071 12.700 -5.036 1.00 0.00 N ATOM 0 H LYS A 10 -2.090 12.081 -5.530 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.372 9.753 -5.802 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.270 11.416 -8.108 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.644 10.331 -8.199 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.459 12.897 -6.583 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.427 12.627 -8.018 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.458 10.640 -6.574 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.843 11.572 -5.224 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.058 13.551 -6.691 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.077 12.182 -7.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.887 13.337 -5.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.399 11.765 -4.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.412 13.091 -4.333 1.00 0.00 H new ATOM 186 N GLN A 11 -0.480 9.452 -7.390 1.00 0.00 N ATOM 187 CA GLN A 11 0.467 8.464 -7.905 1.00 0.00 C ATOM 188 C GLN A 11 0.647 7.326 -6.904 1.00 0.00 C ATOM 189 O GLN A 11 0.805 6.164 -7.281 1.00 0.00 O ATOM 190 CB GLN A 11 1.817 9.121 -8.199 1.00 0.00 C ATOM 191 CG GLN A 11 2.294 10.052 -7.097 1.00 0.00 C ATOM 192 CD GLN A 11 3.797 10.254 -7.114 1.00 0.00 C ATOM 193 OE1 GLN A 11 4.562 9.328 -6.849 1.00 0.00 O ATOM 194 NE2 GLN A 11 4.226 11.471 -7.428 1.00 0.00 N ATOM 0 H GLN A 11 -0.167 10.420 -7.469 1.00 0.00 H new ATOM 0 HA GLN A 11 0.066 8.055 -8.833 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.564 8.343 -8.354 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.743 9.682 -9.130 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.800 11.018 -7.203 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.997 9.647 -6.130 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.555 12.209 -7.641 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.226 11.668 -7.456 1.00 0.00 H new ATOM 203 N ALA A 12 0.603 7.678 -5.624 1.00 0.00 N ATOM 204 CA ALA A 12 0.745 6.704 -4.553 1.00 0.00 C ATOM 205 C ALA A 12 -0.585 6.012 -4.273 1.00 0.00 C ATOM 206 O ALA A 12 -0.622 4.832 -3.924 1.00 0.00 O ATOM 207 CB ALA A 12 1.263 7.381 -3.295 1.00 0.00 C ATOM 0 H ALA A 12 0.469 8.637 -5.304 1.00 0.00 H new ATOM 0 HA ALA A 12 1.464 5.948 -4.868 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.365 6.642 -2.500 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.234 7.832 -3.498 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.562 8.155 -2.983 1.00 0.00 H new ATOM 213 N LYS A 13 -1.679 6.747 -4.439 1.00 0.00 N ATOM 214 CA LYS A 13 -3.004 6.195 -4.214 1.00 0.00 C ATOM 215 C LYS A 13 -3.238 5.026 -5.169 1.00 0.00 C ATOM 216 O LYS A 13 -3.845 4.018 -4.805 1.00 0.00 O ATOM 217 CB LYS A 13 -4.073 7.293 -4.366 1.00 0.00 C ATOM 218 CG LYS A 13 -5.269 6.912 -5.229 1.00 0.00 C ATOM 219 CD LYS A 13 -4.966 7.097 -6.704 1.00 0.00 C ATOM 220 CE LYS A 13 -5.594 5.998 -7.546 1.00 0.00 C ATOM 221 NZ LYS A 13 -7.077 6.123 -7.605 1.00 0.00 N ATOM 0 H LYS A 13 -1.672 7.725 -4.728 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.079 5.815 -3.195 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.433 7.569 -3.375 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.604 8.179 -4.793 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.541 5.874 -5.039 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.129 7.523 -4.953 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.339 8.067 -7.034 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.887 7.101 -6.857 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.186 6.036 -8.556 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.328 5.026 -7.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.467 5.355 -8.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.469 6.061 -6.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.332 7.040 -8.024 1.00 0.00 H new ATOM 235 N GLU A 14 -2.724 5.165 -6.388 1.00 0.00 N ATOM 236 CA GLU A 14 -2.846 4.120 -7.394 1.00 0.00 C ATOM 237 C GLU A 14 -1.845 3.009 -7.106 1.00 0.00 C ATOM 238 O GLU A 14 -2.104 1.837 -7.379 1.00 0.00 O ATOM 239 CB GLU A 14 -2.614 4.693 -8.795 1.00 0.00 C ATOM 240 CG GLU A 14 -2.700 3.653 -9.901 1.00 0.00 C ATOM 241 CD GLU A 14 -4.129 3.266 -10.226 1.00 0.00 C ATOM 242 OE1 GLU A 14 -4.854 2.839 -9.303 1.00 0.00 O ATOM 243 OE2 GLU A 14 -4.524 3.390 -11.405 1.00 0.00 O ATOM 0 H GLU A 14 -2.218 5.994 -6.701 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.855 3.710 -7.355 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -3.350 5.475 -8.985 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -1.632 5.165 -8.827 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.219 4.042 -10.799 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -2.145 2.763 -9.602 1.00 0.00 H new ATOM 250 N GLU A 15 -0.703 3.390 -6.536 1.00 0.00 N ATOM 251 CA GLU A 15 0.342 2.434 -6.188 1.00 0.00 C ATOM 252 C GLU A 15 -0.233 1.301 -5.342 1.00 0.00 C ATOM 253 O GLU A 15 -0.012 0.121 -5.624 1.00 0.00 O ATOM 254 CB GLU A 15 1.453 3.145 -5.413 1.00 0.00 C ATOM 255 CG GLU A 15 2.635 3.549 -6.275 1.00 0.00 C ATOM 256 CD GLU A 15 3.252 2.375 -7.007 1.00 0.00 C ATOM 257 OE1 GLU A 15 3.531 1.346 -6.355 1.00 0.00 O ATOM 258 OE2 GLU A 15 3.459 2.483 -8.234 1.00 0.00 O ATOM 0 H GLU A 15 -0.479 4.358 -6.305 1.00 0.00 H new ATOM 0 HA GLU A 15 0.752 2.012 -7.106 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.040 4.035 -4.938 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.803 2.491 -4.615 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.312 4.295 -7.001 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.392 4.020 -5.648 1.00 0.00 H new ATOM 265 N ALA A 16 -0.978 1.674 -4.308 1.00 0.00 N ATOM 266 CA ALA A 16 -1.593 0.701 -3.415 1.00 0.00 C ATOM 267 C ALA A 16 -2.781 0.018 -4.081 1.00 0.00 C ATOM 268 O ALA A 16 -2.959 -1.190 -3.954 1.00 0.00 O ATOM 269 CB ALA A 16 -2.026 1.374 -2.123 1.00 0.00 C ATOM 0 H ALA A 16 -1.171 2.646 -4.067 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.851 -0.064 -3.184 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.484 0.636 -1.464 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.157 1.810 -1.631 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.748 2.159 -2.346 1.00 0.00 H new ATOM 275 N ILE A 17 -3.591 0.798 -4.790 1.00 0.00 N ATOM 276 CA ILE A 17 -4.762 0.260 -5.474 1.00 0.00 C ATOM 277 C ILE A 17 -4.361 -0.856 -6.437 1.00 0.00 C ATOM 278 O ILE A 17 -4.951 -1.936 -6.430 1.00 0.00 O ATOM 279 CB ILE A 17 -5.522 1.377 -6.238 1.00 0.00 C ATOM 280 CG1 ILE A 17 -6.440 2.138 -5.278 1.00 0.00 C ATOM 281 CG2 ILE A 17 -6.326 0.821 -7.414 1.00 0.00 C ATOM 282 CD1 ILE A 17 -7.205 3.265 -5.936 1.00 0.00 C ATOM 0 H ILE A 17 -3.459 1.803 -4.906 1.00 0.00 H new ATOM 0 HA ILE A 17 -5.428 -0.154 -4.717 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.779 2.062 -6.647 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -7.149 1.438 -4.836 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.842 2.544 -4.462 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -6.842 1.637 -7.920 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.652 0.328 -8.114 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.058 0.102 -7.047 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -7.834 3.759 -5.195 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.503 3.986 -6.354 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.830 2.863 -6.733 1.00 0.00 H new ATOM 294 N LYS A 18 -3.352 -0.590 -7.260 1.00 0.00 N ATOM 295 CA LYS A 18 -2.875 -1.576 -8.223 1.00 0.00 C ATOM 296 C LYS A 18 -2.354 -2.820 -7.512 1.00 0.00 C ATOM 297 O LYS A 18 -2.585 -3.946 -7.955 1.00 0.00 O ATOM 298 CB LYS A 18 -1.772 -0.975 -9.096 1.00 0.00 C ATOM 299 CG LYS A 18 -1.809 -1.451 -10.539 1.00 0.00 C ATOM 300 CD LYS A 18 -0.789 -2.550 -10.790 1.00 0.00 C ATOM 301 CE LYS A 18 -1.068 -3.281 -12.094 1.00 0.00 C ATOM 302 NZ LYS A 18 0.145 -3.972 -12.613 1.00 0.00 N ATOM 0 H LYS A 18 -2.850 0.298 -7.280 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.714 -1.864 -8.857 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.858 0.111 -9.079 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.803 -1.225 -8.665 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.807 -1.819 -10.776 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.612 -0.611 -11.205 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.212 -2.119 -10.820 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.806 -3.260 -9.963 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.863 -4.010 -11.939 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.428 -2.571 -12.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.086 -4.458 -13.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.896 -3.273 -12.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.474 -4.668 -11.914 1.00 0.00 H new ATOM 316 N GLU A 19 -1.648 -2.608 -6.406 1.00 0.00 N ATOM 317 CA GLU A 19 -1.088 -3.703 -5.629 1.00 0.00 C ATOM 318 C GLU A 19 -2.162 -4.419 -4.819 1.00 0.00 C ATOM 319 O GLU A 19 -2.088 -5.631 -4.607 1.00 0.00 O ATOM 320 CB GLU A 19 -0.009 -3.164 -4.695 1.00 0.00 C ATOM 321 CG GLU A 19 1.070 -2.380 -5.422 1.00 0.00 C ATOM 322 CD GLU A 19 2.198 -3.264 -5.920 1.00 0.00 C ATOM 323 OE1 GLU A 19 2.445 -4.318 -5.296 1.00 0.00 O ATOM 324 OE2 GLU A 19 2.832 -2.902 -6.932 1.00 0.00 O ATOM 0 H GLU A 19 -1.451 -1.682 -6.028 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.654 -4.425 -6.321 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.473 -2.523 -3.945 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.451 -3.996 -4.162 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.625 -1.854 -6.267 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.476 -1.621 -4.753 1.00 0.00 H new ATOM 331 N LEU A 20 -3.152 -3.664 -4.359 1.00 0.00 N ATOM 332 CA LEU A 20 -4.228 -4.235 -3.559 1.00 0.00 C ATOM 333 C LEU A 20 -5.084 -5.187 -4.386 1.00 0.00 C ATOM 334 O LEU A 20 -5.508 -6.236 -3.903 1.00 0.00 O ATOM 335 CB LEU A 20 -5.102 -3.130 -2.957 1.00 0.00 C ATOM 336 CG LEU A 20 -4.987 -2.954 -1.438 1.00 0.00 C ATOM 337 CD1 LEU A 20 -3.620 -2.418 -1.061 1.00 0.00 C ATOM 338 CD2 LEU A 20 -6.074 -2.024 -0.934 1.00 0.00 C ATOM 0 H LEU A 20 -3.232 -2.661 -4.525 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.771 -4.802 -2.748 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.844 -2.185 -3.436 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.143 -3.339 -3.204 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.113 -3.930 -0.969 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.561 -2.301 0.021 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.851 -3.116 -1.393 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.464 -1.451 -1.540 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.981 -1.907 0.146 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.972 -1.051 -1.414 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -7.051 -2.445 -1.171 1.00 0.00 H new ATOM 350 N VAL A 21 -5.337 -4.812 -5.632 1.00 0.00 N ATOM 351 CA VAL A 21 -6.146 -5.631 -6.526 1.00 0.00 C ATOM 352 C VAL A 21 -5.361 -6.844 -7.018 1.00 0.00 C ATOM 353 O VAL A 21 -5.933 -7.899 -7.292 1.00 0.00 O ATOM 354 CB VAL A 21 -6.636 -4.821 -7.746 1.00 0.00 C ATOM 355 CG1 VAL A 21 -7.770 -5.550 -8.447 1.00 0.00 C ATOM 356 CG2 VAL A 21 -7.073 -3.421 -7.331 1.00 0.00 C ATOM 0 H VAL A 21 -4.994 -3.946 -6.048 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.010 -5.966 -5.953 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.805 -4.721 -8.444 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.103 -4.965 -9.304 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -7.421 -6.525 -8.786 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -8.600 -5.683 -7.754 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.414 -2.871 -8.208 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -7.887 -3.493 -6.609 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.232 -2.896 -6.878 1.00 0.00 H new ATOM 366 N ASP A 22 -4.048 -6.678 -7.136 1.00 0.00 N ATOM 367 CA ASP A 22 -3.173 -7.748 -7.605 1.00 0.00 C ATOM 368 C ASP A 22 -3.041 -8.872 -6.578 1.00 0.00 C ATOM 369 O ASP A 22 -2.734 -10.010 -6.936 1.00 0.00 O ATOM 370 CB ASP A 22 -1.789 -7.186 -7.937 1.00 0.00 C ATOM 371 CG ASP A 22 -1.114 -7.941 -9.066 1.00 0.00 C ATOM 372 OD1 ASP A 22 -1.735 -8.083 -10.139 1.00 0.00 O ATOM 373 OD2 ASP A 22 0.036 -8.390 -8.875 1.00 0.00 O ATOM 0 H ASP A 22 -3.564 -5.809 -6.912 1.00 0.00 H new ATOM 0 HA ASP A 22 -3.625 -8.170 -8.503 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.883 -6.135 -8.211 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.160 -7.228 -7.048 1.00 0.00 H new ATOM 378 N ALA A 23 -3.262 -8.558 -5.304 1.00 0.00 N ATOM 379 CA ALA A 23 -3.151 -9.566 -4.246 1.00 0.00 C ATOM 380 C ALA A 23 -4.370 -9.559 -3.326 1.00 0.00 C ATOM 381 O ALA A 23 -5.008 -8.524 -3.135 1.00 0.00 O ATOM 382 CB ALA A 23 -1.870 -9.359 -3.438 1.00 0.00 C ATOM 0 H ALA A 23 -3.516 -7.625 -4.979 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.109 -10.542 -4.729 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.806 -10.117 -2.657 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.006 -9.443 -4.098 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.883 -8.369 -2.982 1.00 0.00 H new ATOM 388 N GLY A 24 -4.687 -10.719 -2.762 1.00 0.00 N ATOM 389 CA GLY A 24 -5.826 -10.832 -1.866 1.00 0.00 C ATOM 390 C GLY A 24 -5.624 -10.079 -0.564 1.00 0.00 C ATOM 391 O GLY A 24 -5.502 -10.676 0.503 1.00 0.00 O ATOM 0 H GLY A 24 -4.174 -11.588 -2.909 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.716 -10.451 -2.367 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.008 -11.884 -1.648 1.00 0.00 H new ATOM 395 N THR A 25 -5.583 -8.759 -0.664 1.00 0.00 N ATOM 396 CA THR A 25 -5.390 -7.891 0.491 1.00 0.00 C ATOM 397 C THR A 25 -6.689 -7.174 0.855 1.00 0.00 C ATOM 398 O THR A 25 -7.731 -7.412 0.246 1.00 0.00 O ATOM 399 CB THR A 25 -4.304 -6.876 0.180 1.00 0.00 C ATOM 400 OG1 THR A 25 -4.273 -5.850 1.156 1.00 0.00 O ATOM 401 CG2 THR A 25 -4.480 -6.223 -1.164 1.00 0.00 C ATOM 0 H THR A 25 -5.682 -8.258 -1.547 1.00 0.00 H new ATOM 0 HA THR A 25 -5.089 -8.500 1.344 1.00 0.00 H new ATOM 0 HB THR A 25 -3.371 -7.440 0.179 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.389 -5.827 1.579 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.674 -5.508 -1.329 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.456 -6.984 -1.944 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.438 -5.703 -1.193 1.00 0.00 H new ATOM 409 N ALA A 26 -6.616 -6.283 1.839 1.00 0.00 N ATOM 410 CA ALA A 26 -7.778 -5.518 2.271 1.00 0.00 C ATOM 411 C ALA A 26 -7.884 -4.221 1.478 1.00 0.00 C ATOM 412 O ALA A 26 -6.913 -3.783 0.868 1.00 0.00 O ATOM 413 CB ALA A 26 -7.697 -5.223 3.759 1.00 0.00 C ATOM 0 H ALA A 26 -5.760 -6.073 2.353 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.672 -6.113 2.085 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.573 -4.651 4.065 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -7.664 -6.160 4.314 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.796 -4.646 3.967 1.00 0.00 H new ATOM 419 N GLU A 27 -9.067 -3.616 1.484 1.00 0.00 N ATOM 420 CA GLU A 27 -9.297 -2.371 0.755 1.00 0.00 C ATOM 421 C GLU A 27 -8.890 -1.152 1.583 1.00 0.00 C ATOM 422 O GLU A 27 -8.428 -0.143 1.043 1.00 0.00 O ATOM 423 CB GLU A 27 -10.768 -2.257 0.351 1.00 0.00 C ATOM 424 CG GLU A 27 -11.738 -2.525 1.492 1.00 0.00 C ATOM 425 CD GLU A 27 -12.258 -3.949 1.492 1.00 0.00 C ATOM 426 OE1 GLU A 27 -13.293 -4.203 0.842 1.00 0.00 O ATOM 427 OE2 GLU A 27 -11.629 -4.810 2.143 1.00 0.00 O ATOM 0 H GLU A 27 -9.883 -3.967 1.986 1.00 0.00 H new ATOM 0 HA GLU A 27 -8.676 -2.394 -0.141 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -10.951 -1.257 -0.043 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -10.969 -2.960 -0.458 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.241 -2.323 2.441 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -12.579 -1.835 1.419 1.00 0.00 H new ATOM 434 N LYS A 28 -9.080 -1.250 2.895 1.00 0.00 N ATOM 435 CA LYS A 28 -8.750 -0.156 3.810 1.00 0.00 C ATOM 436 C LYS A 28 -7.410 0.491 3.465 1.00 0.00 C ATOM 437 O LYS A 28 -7.241 1.698 3.622 1.00 0.00 O ATOM 438 CB LYS A 28 -8.720 -0.653 5.260 1.00 0.00 C ATOM 439 CG LYS A 28 -9.922 -1.503 5.645 1.00 0.00 C ATOM 440 CD LYS A 28 -11.232 -0.789 5.346 1.00 0.00 C ATOM 441 CE LYS A 28 -12.198 -0.882 6.517 1.00 0.00 C ATOM 442 NZ LYS A 28 -12.878 -2.205 6.571 1.00 0.00 N ATOM 0 H LYS A 28 -9.462 -2.078 3.352 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.530 0.597 3.700 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -7.811 -1.234 5.416 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -8.667 0.207 5.928 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.889 -2.447 5.102 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -9.873 -1.744 6.707 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.033 0.258 5.120 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.691 -1.225 4.459 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.657 -0.713 7.448 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.945 -0.093 6.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.528 -2.228 7.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.415 -2.355 5.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.167 -2.957 6.675 1.00 0.00 H new ATOM 456 N TYR A 29 -6.454 -0.316 3.015 1.00 0.00 N ATOM 457 CA TYR A 29 -5.124 0.200 2.675 1.00 0.00 C ATOM 458 C TYR A 29 -5.192 1.332 1.651 1.00 0.00 C ATOM 459 O TYR A 29 -4.664 2.417 1.895 1.00 0.00 O ATOM 460 CB TYR A 29 -4.202 -0.915 2.166 1.00 0.00 C ATOM 461 CG TYR A 29 -4.035 -2.046 3.155 1.00 0.00 C ATOM 462 CD1 TYR A 29 -3.585 -1.798 4.446 1.00 0.00 C ATOM 463 CD2 TYR A 29 -4.327 -3.358 2.804 1.00 0.00 C ATOM 464 CE1 TYR A 29 -3.429 -2.823 5.357 1.00 0.00 C ATOM 465 CE2 TYR A 29 -4.173 -4.388 3.712 1.00 0.00 C ATOM 466 CZ TYR A 29 -3.725 -4.116 4.986 1.00 0.00 C ATOM 467 OH TYR A 29 -3.570 -5.134 5.886 1.00 0.00 O ATOM 0 H TYR A 29 -6.569 -1.320 2.877 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.705 0.604 3.596 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.603 -1.312 1.234 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.223 -0.493 1.938 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.353 -0.785 4.742 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -4.680 -3.576 1.807 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.077 -2.612 6.356 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -4.403 -5.403 3.424 1.00 0.00 H new ATOM 0 HH TYR A 29 -3.823 -5.983 5.466 1.00 0.00 H new ATOM 477 N PHE A 30 -5.834 1.093 0.509 1.00 0.00 N ATOM 478 CA PHE A 30 -5.935 2.128 -0.516 1.00 0.00 C ATOM 479 C PHE A 30 -6.761 3.309 -0.020 1.00 0.00 C ATOM 480 O PHE A 30 -6.608 4.431 -0.505 1.00 0.00 O ATOM 481 CB PHE A 30 -6.506 1.574 -1.835 1.00 0.00 C ATOM 482 CG PHE A 30 -7.988 1.290 -1.827 1.00 0.00 C ATOM 483 CD1 PHE A 30 -8.915 2.308 -1.655 1.00 0.00 C ATOM 484 CD2 PHE A 30 -8.451 -0.003 -2.003 1.00 0.00 C ATOM 485 CE1 PHE A 30 -10.271 2.039 -1.656 1.00 0.00 C ATOM 486 CE2 PHE A 30 -9.806 -0.279 -2.005 1.00 0.00 C ATOM 487 CZ PHE A 30 -10.716 0.744 -1.831 1.00 0.00 C ATOM 0 H PHE A 30 -6.284 0.209 0.273 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.924 2.480 -0.721 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -6.294 2.287 -2.632 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.978 0.653 -2.082 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.573 3.323 -1.519 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -7.744 -0.807 -2.141 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -10.981 2.841 -1.520 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -10.151 -1.293 -2.142 1.00 0.00 H new ATOM 0 HZ PHE A 30 -11.775 0.532 -1.832 1.00 0.00 H new ATOM 497 N LYS A 31 -7.632 3.060 0.956 1.00 0.00 N ATOM 498 CA LYS A 31 -8.470 4.118 1.512 1.00 0.00 C ATOM 499 C LYS A 31 -7.712 4.890 2.584 1.00 0.00 C ATOM 500 O LYS A 31 -7.913 6.092 2.762 1.00 0.00 O ATOM 501 CB LYS A 31 -9.750 3.533 2.108 1.00 0.00 C ATOM 502 CG LYS A 31 -10.909 3.473 1.128 1.00 0.00 C ATOM 503 CD LYS A 31 -12.234 3.772 1.811 1.00 0.00 C ATOM 504 CE LYS A 31 -12.731 2.577 2.608 1.00 0.00 C ATOM 505 NZ LYS A 31 -12.153 2.543 3.980 1.00 0.00 N ATOM 0 H LYS A 31 -7.775 2.141 1.375 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.736 4.799 0.704 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.543 2.527 2.474 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -10.045 4.131 2.970 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -10.744 4.190 0.323 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -10.949 2.484 0.671 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -12.118 4.630 2.473 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -12.977 4.046 1.062 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -13.818 2.612 2.673 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -12.472 1.658 2.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -12.745 1.945 4.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -11.190 2.152 3.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -12.120 3.508 4.367 1.00 0.00 H new ATOM 519 N LEU A 32 -6.848 4.183 3.299 1.00 0.00 N ATOM 520 CA LEU A 32 -6.057 4.782 4.363 1.00 0.00 C ATOM 521 C LEU A 32 -4.875 5.561 3.797 1.00 0.00 C ATOM 522 O LEU A 32 -4.454 6.566 4.368 1.00 0.00 O ATOM 523 CB LEU A 32 -5.561 3.693 5.314 1.00 0.00 C ATOM 524 CG LEU A 32 -6.203 3.705 6.703 1.00 0.00 C ATOM 525 CD1 LEU A 32 -5.724 2.516 7.522 1.00 0.00 C ATOM 526 CD2 LEU A 32 -5.892 5.010 7.420 1.00 0.00 C ATOM 0 H LEU A 32 -6.677 3.187 3.159 1.00 0.00 H new ATOM 0 HA LEU A 32 -6.690 5.480 4.910 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.742 2.721 4.855 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.482 3.796 5.428 1.00 0.00 H new ATOM 0 HG LEU A 32 -7.284 3.626 6.586 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.191 2.541 8.507 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.997 1.591 7.014 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.641 2.563 7.633 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.356 5.003 8.406 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.813 5.118 7.527 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -6.284 5.846 6.841 1.00 0.00 H new ATOM 538 N ILE A 33 -4.340 5.090 2.675 1.00 0.00 N ATOM 539 CA ILE A 33 -3.203 5.749 2.050 1.00 0.00 C ATOM 540 C ILE A 33 -3.635 6.970 1.240 1.00 0.00 C ATOM 541 O ILE A 33 -3.038 8.040 1.354 1.00 0.00 O ATOM 542 CB ILE A 33 -2.398 4.787 1.155 1.00 0.00 C ATOM 543 CG1 ILE A 33 -3.311 4.050 0.173 1.00 0.00 C ATOM 544 CG2 ILE A 33 -1.627 3.795 2.013 1.00 0.00 C ATOM 545 CD1 ILE A 33 -3.001 4.356 -1.273 1.00 0.00 C ATOM 0 H ILE A 33 -4.674 4.260 2.184 1.00 0.00 H new ATOM 0 HA ILE A 33 -2.557 6.080 2.863 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.689 5.376 0.573 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.220 2.976 0.338 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.347 4.317 0.380 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.062 3.120 1.370 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.940 4.335 2.665 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.326 3.218 2.619 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.684 3.802 -1.917 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.120 5.425 -1.452 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.975 4.063 -1.495 1.00 0.00 H new ATOM 557 N ALA A 34 -4.683 6.816 0.433 1.00 0.00 N ATOM 558 CA ALA A 34 -5.188 7.920 -0.375 1.00 0.00 C ATOM 559 C ALA A 34 -5.496 9.132 0.500 1.00 0.00 C ATOM 560 O ALA A 34 -5.465 10.271 0.035 1.00 0.00 O ATOM 561 CB ALA A 34 -6.430 7.489 -1.141 1.00 0.00 C ATOM 0 H ALA A 34 -5.196 5.941 0.323 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.417 8.203 -1.091 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.796 8.323 -1.740 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.182 6.654 -1.796 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.203 7.181 -0.437 1.00 0.00 H new ATOM 567 N ASN A 35 -5.785 8.873 1.771 1.00 0.00 N ATOM 568 CA ASN A 35 -6.090 9.936 2.720 1.00 0.00 C ATOM 569 C ASN A 35 -4.808 10.628 3.181 1.00 0.00 C ATOM 570 O ASN A 35 -4.818 11.811 3.524 1.00 0.00 O ATOM 571 CB ASN A 35 -6.861 9.364 3.918 1.00 0.00 C ATOM 572 CG ASN A 35 -6.964 10.343 5.074 1.00 0.00 C ATOM 573 OD1 ASN A 35 -5.970 10.655 5.730 1.00 0.00 O ATOM 574 ND2 ASN A 35 -8.172 10.832 5.328 1.00 0.00 N ATOM 0 H ASN A 35 -5.814 7.934 2.168 1.00 0.00 H new ATOM 0 HA ASN A 35 -6.716 10.680 2.226 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -7.864 9.081 3.597 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -6.368 8.455 4.261 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -8.304 11.494 6.093 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -8.968 10.546 4.758 1.00 0.00 H new ATOM 581 N ALA A 36 -3.702 9.885 3.180 1.00 0.00 N ATOM 582 CA ALA A 36 -2.413 10.433 3.588 1.00 0.00 C ATOM 583 C ALA A 36 -2.014 11.602 2.701 1.00 0.00 C ATOM 584 O ALA A 36 -2.103 11.516 1.478 1.00 0.00 O ATOM 585 CB ALA A 36 -1.339 9.361 3.533 1.00 0.00 C ATOM 0 H ALA A 36 -3.674 8.904 2.901 1.00 0.00 H new ATOM 0 HA ALA A 36 -2.511 10.790 4.613 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -0.384 9.787 3.840 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.605 8.545 4.204 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -1.256 8.981 2.515 1.00 0.00 H new ATOM 591 N LYS A 37 -1.566 12.686 3.319 1.00 0.00 N ATOM 592 CA LYS A 37 -1.146 13.864 2.570 1.00 0.00 C ATOM 593 C LYS A 37 0.318 13.747 2.144 1.00 0.00 C ATOM 594 O LYS A 37 0.816 14.573 1.379 1.00 0.00 O ATOM 595 CB LYS A 37 -1.352 15.131 3.402 1.00 0.00 C ATOM 596 CG LYS A 37 -0.616 15.114 4.733 1.00 0.00 C ATOM 597 CD LYS A 37 -0.818 16.410 5.493 1.00 0.00 C ATOM 598 CE LYS A 37 -1.885 16.266 6.566 1.00 0.00 C ATOM 599 NZ LYS A 37 -2.645 17.531 6.768 1.00 0.00 N ATOM 0 H LYS A 37 -1.484 12.775 4.332 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.762 13.929 1.673 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -1.019 15.993 2.824 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.418 15.264 3.588 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.970 14.278 5.336 1.00 0.00 H new ATOM 0 HG3 LYS A 37 0.448 14.954 4.560 1.00 0.00 H new ATOM 0 HD2 LYS A 37 0.123 16.714 5.952 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -1.103 17.200 4.798 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -2.574 15.469 6.288 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -1.418 15.970 7.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -3.363 17.391 7.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -1.991 18.286 7.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -3.112 17.801 5.879 1.00 0.00 H new ATOM 613 N THR A 38 0.998 12.711 2.632 1.00 0.00 N ATOM 614 CA THR A 38 2.395 12.484 2.286 1.00 0.00 C ATOM 615 C THR A 38 2.530 11.244 1.408 1.00 0.00 C ATOM 616 O THR A 38 1.882 10.227 1.650 1.00 0.00 O ATOM 617 CB THR A 38 3.243 12.323 3.547 1.00 0.00 C ATOM 618 OG1 THR A 38 2.742 11.276 4.360 1.00 0.00 O ATOM 619 CG2 THR A 38 3.301 13.571 4.388 1.00 0.00 C ATOM 0 H THR A 38 0.603 12.018 3.267 1.00 0.00 H new ATOM 0 HA THR A 38 2.754 13.351 1.732 1.00 0.00 H new ATOM 0 HB THR A 38 4.249 12.097 3.192 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.300 11.188 5.161 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.919 13.389 5.267 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.732 14.384 3.804 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.294 13.845 4.702 1.00 0.00 H new ATOM 627 N VAL A 39 3.367 11.340 0.384 1.00 0.00 N ATOM 628 CA VAL A 39 3.575 10.228 -0.535 1.00 0.00 C ATOM 629 C VAL A 39 4.273 9.061 0.155 1.00 0.00 C ATOM 630 O VAL A 39 3.895 7.904 -0.028 1.00 0.00 O ATOM 631 CB VAL A 39 4.399 10.658 -1.764 1.00 0.00 C ATOM 632 CG1 VAL A 39 3.639 11.693 -2.581 1.00 0.00 C ATOM 633 CG2 VAL A 39 5.756 11.197 -1.338 1.00 0.00 C ATOM 0 H VAL A 39 3.912 12.175 0.168 1.00 0.00 H new ATOM 0 HA VAL A 39 2.588 9.907 -0.867 1.00 0.00 H new ATOM 0 HB VAL A 39 4.564 9.782 -2.391 1.00 0.00 H new ATOM 0 HG11 VAL A 39 4.236 11.985 -3.445 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.695 11.267 -2.920 1.00 0.00 H new ATOM 0 HG13 VAL A 39 3.441 12.570 -1.964 1.00 0.00 H new ATOM 0 HG21 VAL A 39 6.322 11.495 -2.220 1.00 0.00 H new ATOM 0 HG22 VAL A 39 5.617 12.060 -0.687 1.00 0.00 H new ATOM 0 HG23 VAL A 39 6.303 10.422 -0.801 1.00 0.00 H new ATOM 643 N GLU A 40 5.293 9.369 0.950 1.00 0.00 N ATOM 644 CA GLU A 40 6.041 8.338 1.667 1.00 0.00 C ATOM 645 C GLU A 40 5.110 7.469 2.515 1.00 0.00 C ATOM 646 O GLU A 40 5.431 6.322 2.824 1.00 0.00 O ATOM 647 CB GLU A 40 7.144 8.945 2.552 1.00 0.00 C ATOM 648 CG GLU A 40 6.909 10.392 2.969 1.00 0.00 C ATOM 649 CD GLU A 40 7.901 10.862 4.015 1.00 0.00 C ATOM 650 OE1 GLU A 40 8.240 10.060 4.908 1.00 0.00 O ATOM 651 OE2 GLU A 40 8.336 12.028 3.934 1.00 0.00 O ATOM 0 H GLU A 40 5.621 10.321 1.115 1.00 0.00 H new ATOM 0 HA GLU A 40 6.517 7.711 0.913 1.00 0.00 H new ATOM 0 HB2 GLU A 40 7.246 8.335 3.450 1.00 0.00 H new ATOM 0 HB3 GLU A 40 8.092 8.886 2.017 1.00 0.00 H new ATOM 0 HG2 GLU A 40 6.978 11.036 2.092 1.00 0.00 H new ATOM 0 HG3 GLU A 40 5.897 10.494 3.360 1.00 0.00 H new ATOM 658 N GLY A 41 3.955 8.019 2.884 1.00 0.00 N ATOM 659 CA GLY A 41 3.002 7.274 3.688 1.00 0.00 C ATOM 660 C GLY A 41 2.236 6.257 2.871 1.00 0.00 C ATOM 661 O GLY A 41 2.037 5.120 3.301 1.00 0.00 O ATOM 0 H GLY A 41 3.663 8.966 2.641 1.00 0.00 H new ATOM 0 HA2 GLY A 41 3.529 6.766 4.495 1.00 0.00 H new ATOM 0 HA3 GLY A 41 2.301 7.967 4.152 1.00 0.00 H new ATOM 665 N VAL A 42 1.804 6.672 1.688 1.00 0.00 N ATOM 666 CA VAL A 42 1.051 5.803 0.798 1.00 0.00 C ATOM 667 C VAL A 42 1.940 4.719 0.193 1.00 0.00 C ATOM 668 O VAL A 42 1.561 3.549 0.150 1.00 0.00 O ATOM 669 CB VAL A 42 0.396 6.611 -0.340 1.00 0.00 C ATOM 670 CG1 VAL A 42 -0.245 5.682 -1.359 1.00 0.00 C ATOM 671 CG2 VAL A 42 -0.625 7.587 0.223 1.00 0.00 C ATOM 0 H VAL A 42 1.964 7.611 1.322 1.00 0.00 H new ATOM 0 HA VAL A 42 0.274 5.329 1.399 1.00 0.00 H new ATOM 0 HB VAL A 42 1.172 7.183 -0.849 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -0.701 6.273 -2.153 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.516 5.028 -1.785 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.010 5.078 -0.870 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.079 8.150 -0.593 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.399 7.036 0.758 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -0.131 8.276 0.908 1.00 0.00 H new ATOM 681 N TRP A 43 3.115 5.114 -0.282 1.00 0.00 N ATOM 682 CA TRP A 43 4.039 4.167 -0.895 1.00 0.00 C ATOM 683 C TRP A 43 4.508 3.129 0.122 1.00 0.00 C ATOM 684 O TRP A 43 4.740 1.971 -0.225 1.00 0.00 O ATOM 685 CB TRP A 43 5.242 4.906 -1.499 1.00 0.00 C ATOM 686 CG TRP A 43 4.933 5.569 -2.812 1.00 0.00 C ATOM 687 CD1 TRP A 43 4.356 6.794 -3.001 1.00 0.00 C ATOM 688 CD2 TRP A 43 5.176 5.037 -4.123 1.00 0.00 C ATOM 689 NE1 TRP A 43 4.241 7.062 -4.343 1.00 0.00 N ATOM 690 CE2 TRP A 43 4.734 6.000 -5.052 1.00 0.00 C ATOM 691 CE3 TRP A 43 5.728 3.846 -4.602 1.00 0.00 C ATOM 692 CZ2 TRP A 43 4.827 5.808 -6.428 1.00 0.00 C ATOM 693 CZ3 TRP A 43 5.817 3.656 -5.969 1.00 0.00 C ATOM 694 CH2 TRP A 43 5.370 4.632 -6.868 1.00 0.00 C ATOM 0 H TRP A 43 3.449 6.077 -0.255 1.00 0.00 H new ATOM 0 HA TRP A 43 3.512 3.647 -1.695 1.00 0.00 H new ATOM 0 HB2 TRP A 43 5.589 5.659 -0.792 1.00 0.00 H new ATOM 0 HB3 TRP A 43 6.060 4.200 -1.640 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.037 7.455 -2.209 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.851 7.914 -4.746 1.00 0.00 H new ATOM 0 HE3 TRP A 43 6.079 3.088 -3.917 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.483 6.560 -7.123 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 6.239 2.738 -6.350 1.00 0.00 H new ATOM 0 HH2 TRP A 43 5.456 4.453 -7.930 1.00 0.00 H new ATOM 705 N THR A 44 4.634 3.544 1.381 1.00 0.00 N ATOM 706 CA THR A 44 5.063 2.634 2.438 1.00 0.00 C ATOM 707 C THR A 44 4.008 1.557 2.667 1.00 0.00 C ATOM 708 O THR A 44 4.294 0.358 2.578 1.00 0.00 O ATOM 709 CB THR A 44 5.314 3.403 3.737 1.00 0.00 C ATOM 710 OG1 THR A 44 4.329 4.402 3.929 1.00 0.00 O ATOM 711 CG2 THR A 44 6.668 4.078 3.781 1.00 0.00 C ATOM 0 H THR A 44 4.446 4.497 1.691 1.00 0.00 H new ATOM 0 HA THR A 44 5.993 2.159 2.127 1.00 0.00 H new ATOM 0 HB THR A 44 5.274 2.653 4.527 1.00 0.00 H new ATOM 0 HG1 THR A 44 4.635 5.244 3.532 1.00 0.00 H new ATOM 0 HG21 THR A 44 6.781 4.605 4.728 1.00 0.00 H new ATOM 0 HG22 THR A 44 7.452 3.327 3.688 1.00 0.00 H new ATOM 0 HG23 THR A 44 6.747 4.789 2.959 1.00 0.00 H new ATOM 719 N LEU A 45 2.782 1.990 2.947 1.00 0.00 N ATOM 720 CA LEU A 45 1.681 1.064 3.172 1.00 0.00 C ATOM 721 C LEU A 45 1.557 0.102 1.995 1.00 0.00 C ATOM 722 O LEU A 45 1.240 -1.075 2.167 1.00 0.00 O ATOM 723 CB LEU A 45 0.371 1.830 3.367 1.00 0.00 C ATOM 724 CG LEU A 45 0.013 2.139 4.822 1.00 0.00 C ATOM 725 CD1 LEU A 45 0.024 0.869 5.659 1.00 0.00 C ATOM 726 CD2 LEU A 45 0.964 3.175 5.401 1.00 0.00 C ATOM 0 H LEU A 45 2.528 2.975 3.023 1.00 0.00 H new ATOM 0 HA LEU A 45 1.886 0.491 4.076 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.431 2.769 2.816 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.440 1.252 2.924 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.995 2.553 4.845 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.233 1.111 6.690 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -0.704 0.163 5.259 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.017 0.421 5.628 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.692 3.380 6.436 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.984 2.794 5.363 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.898 4.095 4.819 1.00 0.00 H new ATOM 737 N LYS A 46 1.830 0.616 0.798 1.00 0.00 N ATOM 738 CA LYS A 46 1.772 -0.190 -0.412 1.00 0.00 C ATOM 739 C LYS A 46 2.730 -1.369 -0.300 1.00 0.00 C ATOM 740 O LYS A 46 2.396 -2.497 -0.668 1.00 0.00 O ATOM 741 CB LYS A 46 2.126 0.663 -1.634 1.00 0.00 C ATOM 742 CG LYS A 46 2.162 -0.119 -2.935 1.00 0.00 C ATOM 743 CD LYS A 46 3.503 -0.808 -3.135 1.00 0.00 C ATOM 744 CE LYS A 46 3.871 -0.902 -4.608 1.00 0.00 C ATOM 745 NZ LYS A 46 5.108 -0.135 -4.921 1.00 0.00 N ATOM 0 H LYS A 46 2.094 1.589 0.643 1.00 0.00 H new ATOM 0 HA LYS A 46 0.757 -0.570 -0.533 1.00 0.00 H new ATOM 0 HB2 LYS A 46 1.399 1.470 -1.726 1.00 0.00 H new ATOM 0 HB3 LYS A 46 3.099 1.127 -1.472 1.00 0.00 H new ATOM 0 HG2 LYS A 46 1.366 -0.863 -2.935 1.00 0.00 H new ATOM 0 HG3 LYS A 46 1.969 0.554 -3.771 1.00 0.00 H new ATOM 0 HD2 LYS A 46 4.278 -0.259 -2.600 1.00 0.00 H new ATOM 0 HD3 LYS A 46 3.466 -1.809 -2.704 1.00 0.00 H new ATOM 0 HE2 LYS A 46 4.013 -1.948 -4.881 1.00 0.00 H new ATOM 0 HE3 LYS A 46 3.047 -0.524 -5.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 4.882 0.632 -5.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 5.496 0.270 -4.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 5.811 -0.770 -5.350 1.00 0.00 H new ATOM 759 N ASP A 47 3.922 -1.100 0.228 1.00 0.00 N ATOM 760 CA ASP A 47 4.926 -2.138 0.409 1.00 0.00 C ATOM 761 C ASP A 47 4.383 -3.239 1.309 1.00 0.00 C ATOM 762 O ASP A 47 4.703 -4.415 1.136 1.00 0.00 O ATOM 763 CB ASP A 47 6.202 -1.548 1.012 1.00 0.00 C ATOM 764 CG ASP A 47 6.728 -0.370 0.215 1.00 0.00 C ATOM 765 OD1 ASP A 47 6.589 -0.383 -1.026 1.00 0.00 O ATOM 766 OD2 ASP A 47 7.278 0.566 0.832 1.00 0.00 O ATOM 0 H ASP A 47 4.213 -0.172 0.537 1.00 0.00 H new ATOM 0 HA ASP A 47 5.166 -2.563 -0.565 1.00 0.00 H new ATOM 0 HB2 ASP A 47 6.004 -1.231 2.036 1.00 0.00 H new ATOM 0 HB3 ASP A 47 6.969 -2.321 1.061 1.00 0.00 H new ATOM 771 N GLU A 48 3.545 -2.848 2.265 1.00 0.00 N ATOM 772 CA GLU A 48 2.939 -3.802 3.187 1.00 0.00 C ATOM 773 C GLU A 48 1.936 -4.694 2.457 1.00 0.00 C ATOM 774 O GLU A 48 1.659 -5.814 2.884 1.00 0.00 O ATOM 775 CB GLU A 48 2.246 -3.066 4.336 1.00 0.00 C ATOM 776 CG GLU A 48 1.831 -3.977 5.480 1.00 0.00 C ATOM 777 CD GLU A 48 1.378 -3.206 6.703 1.00 0.00 C ATOM 778 OE1 GLU A 48 2.157 -2.365 7.199 1.00 0.00 O ATOM 779 OE2 GLU A 48 0.243 -3.437 7.162 1.00 0.00 O ATOM 0 H GLU A 48 3.271 -1.878 2.421 1.00 0.00 H new ATOM 0 HA GLU A 48 3.730 -4.430 3.596 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.916 -2.297 4.720 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.363 -2.556 3.950 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.024 -4.629 5.146 1.00 0.00 H new ATOM 0 HG3 GLU A 48 2.669 -4.620 5.750 1.00 0.00 H new ATOM 786 N ILE A 49 1.400 -4.185 1.351 1.00 0.00 N ATOM 787 CA ILE A 49 0.431 -4.925 0.545 1.00 0.00 C ATOM 788 C ILE A 49 1.117 -6.015 -0.272 1.00 0.00 C ATOM 789 O ILE A 49 0.564 -7.097 -0.471 1.00 0.00 O ATOM 790 CB ILE A 49 -0.315 -3.984 -0.421 1.00 0.00 C ATOM 791 CG1 ILE A 49 -0.712 -2.689 0.291 1.00 0.00 C ATOM 792 CG2 ILE A 49 -1.537 -4.680 -0.995 1.00 0.00 C ATOM 793 CD1 ILE A 49 -1.489 -2.911 1.569 1.00 0.00 C ATOM 0 H ILE A 49 1.622 -3.257 0.990 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.279 -5.380 1.235 1.00 0.00 H new ATOM 0 HB ILE A 49 0.353 -3.728 -1.243 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.189 -2.119 0.518 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.311 -2.081 -0.387 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.055 -4.004 -1.676 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.226 -5.573 -1.537 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.209 -4.963 -0.185 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -1.735 -1.948 2.017 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -2.408 -3.453 1.347 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.885 -3.492 2.266 1.00 0.00 H new