USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=7 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) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 60:sc= -1.38! USER MOD Single : A 28 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0232) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc=-0.00643 X(o=-0.0064,f=-0.25) USER MOD Single : A 37 LYS NZ :NH3+ 155:sc= 0.00145 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 147:sc= 1.31 (180deg=0.297) USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 0.224 12.406 -3.974 1.00 0.00 N ATOM 146 CA LEU A 9 -0.366 11.298 -3.234 1.00 0.00 C ATOM 147 C LEU A 9 -1.182 10.398 -4.158 1.00 0.00 C ATOM 148 O LEU A 9 -1.194 9.179 -3.994 1.00 0.00 O ATOM 149 CB LEU A 9 -1.232 11.821 -2.085 1.00 0.00 C ATOM 150 CG LEU A 9 -0.448 12.265 -0.852 1.00 0.00 C ATOM 151 CD1 LEU A 9 -0.888 13.651 -0.413 1.00 0.00 C ATOM 152 CD2 LEU A 9 -0.617 11.261 0.278 1.00 0.00 C ATOM 0 HA LEU A 9 0.443 10.702 -2.812 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.823 12.662 -2.446 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.934 11.041 -1.792 1.00 0.00 H new ATOM 0 HG LEU A 9 0.610 12.309 -1.112 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.319 13.952 0.467 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.711 14.362 -1.220 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.951 13.636 -0.170 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.051 11.594 1.148 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.672 11.182 0.540 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.249 10.287 -0.043 1.00 0.00 H new ATOM 164 N LYS A 10 -1.849 11.001 -5.140 1.00 0.00 N ATOM 165 CA LYS A 10 -2.646 10.247 -6.098 1.00 0.00 C ATOM 166 C LYS A 10 -1.810 9.128 -6.707 1.00 0.00 C ATOM 167 O LYS A 10 -2.209 7.966 -6.701 1.00 0.00 O ATOM 168 CB LYS A 10 -3.168 11.172 -7.201 1.00 0.00 C ATOM 169 CG LYS A 10 -4.574 11.690 -6.945 1.00 0.00 C ATOM 170 CD LYS A 10 -4.582 12.771 -5.875 1.00 0.00 C ATOM 171 CE LYS A 10 -5.987 13.025 -5.352 1.00 0.00 C ATOM 172 NZ LYS A 10 -6.266 12.254 -4.109 1.00 0.00 N ATOM 0 H LYS A 10 -1.852 12.010 -5.291 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.498 9.810 -5.577 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.490 12.020 -7.304 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.154 10.636 -8.150 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.990 12.089 -7.870 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.216 10.865 -6.636 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.934 12.474 -5.051 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.173 13.694 -6.285 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.114 14.089 -5.155 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.714 12.754 -6.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.234 12.455 -3.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.170 11.237 -4.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.589 12.531 -3.370 1.00 0.00 H new ATOM 186 N GLN A 11 -0.635 9.484 -7.214 1.00 0.00 N ATOM 187 CA GLN A 11 0.267 8.502 -7.807 1.00 0.00 C ATOM 188 C GLN A 11 0.474 7.331 -6.850 1.00 0.00 C ATOM 189 O GLN A 11 0.576 6.177 -7.268 1.00 0.00 O ATOM 190 CB GLN A 11 1.615 9.147 -8.143 1.00 0.00 C ATOM 191 CG GLN A 11 1.496 10.485 -8.856 1.00 0.00 C ATOM 192 CD GLN A 11 1.844 10.393 -10.329 1.00 0.00 C ATOM 193 OE1 GLN A 11 1.334 9.533 -11.046 1.00 0.00 O ATOM 194 NE2 GLN A 11 2.717 11.282 -10.789 1.00 0.00 N ATOM 0 H GLN A 11 -0.285 10.442 -7.227 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.183 8.132 -8.728 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.180 9.286 -7.221 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.189 8.463 -8.768 1.00 0.00 H new ATOM 0 HG2 GLN A 11 0.478 10.860 -8.750 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.154 11.209 -8.375 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.116 11.978 -10.159 1.00 0.00 H new ATOM 0 HE22 GLN A 11 2.989 11.268 -11.772 1.00 0.00 H new ATOM 203 N ALA A 12 0.522 7.645 -5.559 1.00 0.00 N ATOM 204 CA ALA A 12 0.704 6.635 -4.529 1.00 0.00 C ATOM 205 C ALA A 12 -0.617 5.946 -4.205 1.00 0.00 C ATOM 206 O ALA A 12 -0.647 4.768 -3.846 1.00 0.00 O ATOM 207 CB ALA A 12 1.290 7.266 -3.276 1.00 0.00 C ATOM 0 H ALA A 12 0.437 8.597 -5.203 1.00 0.00 H new ATOM 0 HA ALA A 12 1.397 5.883 -4.905 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.422 6.501 -2.511 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.255 7.714 -3.512 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.613 8.036 -2.906 1.00 0.00 H new ATOM 213 N LYS A 13 -1.713 6.685 -4.342 1.00 0.00 N ATOM 214 CA LYS A 13 -3.033 6.143 -4.074 1.00 0.00 C ATOM 215 C LYS A 13 -3.299 4.971 -5.018 1.00 0.00 C ATOM 216 O LYS A 13 -3.892 3.961 -4.630 1.00 0.00 O ATOM 217 CB LYS A 13 -4.093 7.249 -4.217 1.00 0.00 C ATOM 218 CG LYS A 13 -5.333 6.844 -5.002 1.00 0.00 C ATOM 219 CD LYS A 13 -5.070 6.866 -6.498 1.00 0.00 C ATOM 220 CE LYS A 13 -5.873 7.955 -7.192 1.00 0.00 C ATOM 221 NZ LYS A 13 -5.614 7.989 -8.658 1.00 0.00 N ATOM 0 H LYS A 13 -1.709 7.661 -4.637 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.086 5.771 -3.051 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.399 7.571 -3.222 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.636 8.110 -4.704 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.647 5.845 -4.700 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.154 7.521 -4.765 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.007 7.026 -6.679 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.324 5.897 -6.927 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.936 7.791 -7.015 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.623 8.923 -6.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.180 8.745 -9.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.604 8.171 -8.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.876 7.074 -9.078 1.00 0.00 H new ATOM 235 N GLU A 14 -2.826 5.107 -6.253 1.00 0.00 N ATOM 236 CA GLU A 14 -2.981 4.062 -7.253 1.00 0.00 C ATOM 237 C GLU A 14 -1.964 2.956 -7.003 1.00 0.00 C ATOM 238 O GLU A 14 -2.229 1.782 -7.258 1.00 0.00 O ATOM 239 CB GLU A 14 -2.805 4.634 -8.661 1.00 0.00 C ATOM 240 CG GLU A 14 -1.473 5.334 -8.872 1.00 0.00 C ATOM 241 CD GLU A 14 -1.253 5.746 -10.314 1.00 0.00 C ATOM 242 OE1 GLU A 14 -1.682 6.859 -10.686 1.00 0.00 O ATOM 243 OE2 GLU A 14 -0.652 4.956 -11.072 1.00 0.00 O ATOM 0 H GLU A 14 -2.331 5.935 -6.584 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.986 3.648 -7.175 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.900 3.826 -9.387 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.612 5.339 -8.861 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -1.426 6.217 -8.235 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.665 4.672 -8.560 1.00 0.00 H new ATOM 250 N GLU A 15 -0.801 3.346 -6.482 1.00 0.00 N ATOM 251 CA GLU A 15 0.260 2.394 -6.171 1.00 0.00 C ATOM 252 C GLU A 15 -0.291 1.243 -5.335 1.00 0.00 C ATOM 253 O GLU A 15 -0.072 0.070 -5.641 1.00 0.00 O ATOM 254 CB GLU A 15 1.381 3.097 -5.404 1.00 0.00 C ATOM 255 CG GLU A 15 2.576 3.453 -6.267 1.00 0.00 C ATOM 256 CD GLU A 15 3.222 2.235 -6.899 1.00 0.00 C ATOM 257 OE1 GLU A 15 3.895 1.474 -6.172 1.00 0.00 O ATOM 258 OE2 GLU A 15 3.055 2.043 -8.122 1.00 0.00 O ATOM 0 H GLU A 15 -0.571 4.316 -6.267 1.00 0.00 H new ATOM 0 HA GLU A 15 0.657 1.995 -7.104 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.986 4.007 -4.952 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.711 2.453 -4.589 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.261 4.141 -7.052 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.314 3.978 -5.661 1.00 0.00 H new ATOM 265 N ALA A 16 -1.022 1.596 -4.283 1.00 0.00 N ATOM 266 CA ALA A 16 -1.619 0.608 -3.398 1.00 0.00 C ATOM 267 C ALA A 16 -2.799 -0.083 -4.069 1.00 0.00 C ATOM 268 O ALA A 16 -2.952 -1.300 -3.976 1.00 0.00 O ATOM 269 CB ALA A 16 -2.060 1.267 -2.100 1.00 0.00 C ATOM 0 H ALA A 16 -1.215 2.563 -4.024 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.867 -0.149 -3.173 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.506 0.518 -1.445 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.196 1.713 -1.607 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.795 2.043 -2.317 1.00 0.00 H new ATOM 275 N ILE A 17 -3.630 0.701 -4.752 1.00 0.00 N ATOM 276 CA ILE A 17 -4.797 0.160 -5.442 1.00 0.00 C ATOM 277 C ILE A 17 -4.393 -0.946 -6.416 1.00 0.00 C ATOM 278 O ILE A 17 -4.976 -2.028 -6.412 1.00 0.00 O ATOM 279 CB ILE A 17 -5.561 1.281 -6.197 1.00 0.00 C ATOM 280 CG1 ILE A 17 -6.423 2.080 -5.218 1.00 0.00 C ATOM 281 CG2 ILE A 17 -6.421 0.725 -7.334 1.00 0.00 C ATOM 282 CD1 ILE A 17 -7.197 3.205 -5.870 1.00 0.00 C ATOM 0 H ILE A 17 -3.517 1.711 -4.842 1.00 0.00 H new ATOM 0 HA ILE A 17 -5.459 -0.267 -4.688 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.819 1.941 -6.646 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -7.124 1.404 -4.729 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.784 2.494 -4.439 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -6.937 1.545 -7.834 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.785 0.206 -8.051 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.154 0.028 -6.928 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -7.785 3.727 -5.115 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.501 3.903 -6.335 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.863 2.796 -6.630 1.00 0.00 H new ATOM 294 N LYS A 18 -3.393 -0.669 -7.247 1.00 0.00 N ATOM 295 CA LYS A 18 -2.920 -1.648 -8.220 1.00 0.00 C ATOM 296 C LYS A 18 -2.395 -2.900 -7.525 1.00 0.00 C ATOM 297 O LYS A 18 -2.727 -4.022 -7.908 1.00 0.00 O ATOM 298 CB LYS A 18 -1.826 -1.038 -9.099 1.00 0.00 C ATOM 299 CG LYS A 18 -1.967 -1.384 -10.572 1.00 0.00 C ATOM 300 CD LYS A 18 -1.539 -0.225 -11.460 1.00 0.00 C ATOM 301 CE LYS A 18 -1.799 -0.520 -12.929 1.00 0.00 C ATOM 302 NZ LYS A 18 -2.523 0.595 -13.600 1.00 0.00 N ATOM 0 H LYS A 18 -2.896 0.222 -7.267 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.763 -1.933 -8.849 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.842 0.046 -8.986 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.854 -1.381 -8.745 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.362 -2.261 -10.800 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.003 -1.646 -10.788 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.078 0.676 -11.168 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.478 -0.024 -11.311 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.851 -0.695 -13.437 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.382 -1.437 -13.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.681 0.355 -14.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.439 0.746 -13.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.955 1.464 -13.538 1.00 0.00 H new ATOM 316 N GLU A 19 -1.571 -2.699 -6.502 1.00 0.00 N ATOM 317 CA GLU A 19 -0.994 -3.805 -5.751 1.00 0.00 C ATOM 318 C GLU A 19 -2.064 -4.560 -4.969 1.00 0.00 C ATOM 319 O GLU A 19 -1.991 -5.779 -4.810 1.00 0.00 O ATOM 320 CB GLU A 19 0.069 -3.275 -4.793 1.00 0.00 C ATOM 321 CG GLU A 19 1.097 -2.386 -5.471 1.00 0.00 C ATOM 322 CD GLU A 19 2.305 -3.158 -5.962 1.00 0.00 C ATOM 323 OE1 GLU A 19 2.143 -4.001 -6.870 1.00 0.00 O ATOM 324 OE2 GLU A 19 3.414 -2.922 -5.437 1.00 0.00 O ATOM 0 H GLU A 19 -1.288 -1.776 -6.174 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.539 -4.498 -6.459 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.418 -2.713 -3.996 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.579 -4.117 -4.325 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.630 -1.875 -6.313 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.423 -1.616 -4.772 1.00 0.00 H new ATOM 331 N LEU A 20 -3.051 -3.823 -4.476 1.00 0.00 N ATOM 332 CA LEU A 20 -4.134 -4.410 -3.698 1.00 0.00 C ATOM 333 C LEU A 20 -4.965 -5.378 -4.539 1.00 0.00 C ATOM 334 O LEU A 20 -5.299 -6.472 -4.089 1.00 0.00 O ATOM 335 CB LEU A 20 -5.033 -3.303 -3.137 1.00 0.00 C ATOM 336 CG LEU A 20 -4.842 -3.002 -1.650 1.00 0.00 C ATOM 337 CD1 LEU A 20 -3.498 -2.352 -1.399 1.00 0.00 C ATOM 338 CD2 LEU A 20 -5.968 -2.119 -1.135 1.00 0.00 C ATOM 0 H LEU A 20 -3.124 -2.813 -4.602 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.691 -4.973 -2.876 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.853 -2.389 -3.703 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.073 -3.582 -3.304 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.868 -3.946 -1.106 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.386 -2.148 -0.334 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.703 -3.022 -1.726 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.436 -1.417 -1.956 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.815 -1.915 -0.075 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.975 -1.179 -1.688 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.922 -2.628 -1.273 1.00 0.00 H new ATOM 350 N VAL A 21 -5.303 -4.968 -5.752 1.00 0.00 N ATOM 351 CA VAL A 21 -6.104 -5.805 -6.640 1.00 0.00 C ATOM 352 C VAL A 21 -5.320 -7.032 -7.096 1.00 0.00 C ATOM 353 O VAL A 21 -5.895 -8.089 -7.359 1.00 0.00 O ATOM 354 CB VAL A 21 -6.588 -5.030 -7.886 1.00 0.00 C ATOM 355 CG1 VAL A 21 -7.811 -5.702 -8.483 1.00 0.00 C ATOM 356 CG2 VAL A 21 -6.892 -3.575 -7.548 1.00 0.00 C ATOM 0 H VAL A 21 -5.038 -4.065 -6.145 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.974 -6.119 -6.063 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.785 -5.042 -8.623 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.141 -5.145 -9.360 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -7.560 -6.722 -8.774 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -8.612 -5.722 -7.744 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.230 -3.056 -8.445 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -7.673 -3.533 -6.789 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.991 -3.094 -7.168 1.00 0.00 H new ATOM 366 N ASP A 22 -4.005 -6.877 -7.202 1.00 0.00 N ATOM 367 CA ASP A 22 -3.131 -7.960 -7.643 1.00 0.00 C ATOM 368 C ASP A 22 -2.992 -9.059 -6.587 1.00 0.00 C ATOM 369 O ASP A 22 -2.674 -10.202 -6.918 1.00 0.00 O ATOM 370 CB ASP A 22 -1.751 -7.406 -8.001 1.00 0.00 C ATOM 371 CG ASP A 22 -1.478 -7.447 -9.492 1.00 0.00 C ATOM 372 OD1 ASP A 22 -1.907 -8.420 -10.148 1.00 0.00 O ATOM 373 OD2 ASP A 22 -0.835 -6.508 -10.004 1.00 0.00 O ATOM 0 H ASP A 22 -3.518 -6.007 -6.987 1.00 0.00 H new ATOM 0 HA ASP A 22 -3.589 -8.409 -8.524 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.673 -6.377 -7.649 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.986 -7.980 -7.479 1.00 0.00 H new ATOM 378 N ALA A 23 -3.206 -8.715 -5.320 1.00 0.00 N ATOM 379 CA ALA A 23 -3.073 -9.700 -4.241 1.00 0.00 C ATOM 380 C ALA A 23 -4.141 -9.527 -3.165 1.00 0.00 C ATOM 381 O ALA A 23 -4.551 -8.409 -2.859 1.00 0.00 O ATOM 382 CB ALA A 23 -1.686 -9.605 -3.616 1.00 0.00 C ATOM 0 H ALA A 23 -3.468 -7.778 -5.014 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.212 -10.687 -4.683 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.596 -10.340 -2.816 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.930 -9.802 -4.376 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.538 -8.605 -3.208 1.00 0.00 H new ATOM 388 N GLY A 24 -4.576 -10.647 -2.576 1.00 0.00 N ATOM 389 CA GLY A 24 -5.579 -10.597 -1.521 1.00 0.00 C ATOM 390 C GLY A 24 -5.245 -9.536 -0.492 1.00 0.00 C ATOM 391 O GLY A 24 -4.236 -9.637 0.207 1.00 0.00 O ATOM 0 H GLY A 24 -4.251 -11.585 -2.812 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.557 -10.390 -1.956 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.646 -11.570 -1.034 1.00 0.00 H new ATOM 395 N THR A 25 -6.077 -8.508 -0.413 1.00 0.00 N ATOM 396 CA THR A 25 -5.838 -7.409 0.508 1.00 0.00 C ATOM 397 C THR A 25 -7.123 -6.926 1.182 1.00 0.00 C ATOM 398 O THR A 25 -8.120 -7.648 1.250 1.00 0.00 O ATOM 399 CB THR A 25 -5.226 -6.260 -0.279 1.00 0.00 C ATOM 400 OG1 THR A 25 -4.760 -5.244 0.590 1.00 0.00 O ATOM 401 CG2 THR A 25 -6.209 -5.641 -1.250 1.00 0.00 C ATOM 0 H THR A 25 -6.923 -8.413 -0.975 1.00 0.00 H new ATOM 0 HA THR A 25 -5.170 -7.758 1.295 1.00 0.00 H new ATOM 0 HB THR A 25 -4.396 -6.687 -0.842 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.079 -5.614 1.190 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.725 -4.826 -1.788 1.00 0.00 H new ATOM 0 HG22 THR A 25 -6.543 -6.397 -1.961 1.00 0.00 H new ATOM 0 HG23 THR A 25 -7.068 -5.254 -0.701 1.00 0.00 H new ATOM 409 N ALA A 26 -7.081 -5.682 1.663 1.00 0.00 N ATOM 410 CA ALA A 26 -8.219 -5.055 2.315 1.00 0.00 C ATOM 411 C ALA A 26 -8.383 -3.619 1.826 1.00 0.00 C ATOM 412 O ALA A 26 -7.605 -2.739 2.186 1.00 0.00 O ATOM 413 CB ALA A 26 -8.049 -5.091 3.830 1.00 0.00 C ATOM 0 H ALA A 26 -6.255 -5.086 1.609 1.00 0.00 H new ATOM 0 HA ALA A 26 -9.120 -5.612 2.058 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.909 -4.618 4.304 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -7.975 -6.126 4.163 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.141 -4.555 4.107 1.00 0.00 H new ATOM 419 N GLU A 27 -9.396 -3.404 0.990 1.00 0.00 N ATOM 420 CA GLU A 27 -9.683 -2.082 0.410 1.00 0.00 C ATOM 421 C GLU A 27 -9.374 -0.935 1.377 1.00 0.00 C ATOM 422 O GLU A 27 -8.956 0.148 0.959 1.00 0.00 O ATOM 423 CB GLU A 27 -11.153 -2.009 -0.016 1.00 0.00 C ATOM 424 CG GLU A 27 -11.622 -3.212 -0.823 1.00 0.00 C ATOM 425 CD GLU A 27 -10.665 -3.580 -1.941 1.00 0.00 C ATOM 426 OE1 GLU A 27 -9.518 -3.967 -1.637 1.00 0.00 O ATOM 427 OE2 GLU A 27 -11.064 -3.480 -3.121 1.00 0.00 O ATOM 0 H GLU A 27 -10.043 -4.135 0.692 1.00 0.00 H new ATOM 0 HA GLU A 27 -9.031 -1.964 -0.456 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -11.775 -1.916 0.874 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -11.305 -1.106 -0.607 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.741 -4.067 -0.157 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -12.604 -2.999 -1.247 1.00 0.00 H new ATOM 434 N LYS A 28 -9.588 -1.176 2.664 1.00 0.00 N ATOM 435 CA LYS A 28 -9.339 -0.159 3.685 1.00 0.00 C ATOM 436 C LYS A 28 -7.942 0.449 3.556 1.00 0.00 C ATOM 437 O LYS A 28 -7.705 1.567 4.015 1.00 0.00 O ATOM 438 CB LYS A 28 -9.512 -0.749 5.091 1.00 0.00 C ATOM 439 CG LYS A 28 -10.706 -1.677 5.229 1.00 0.00 C ATOM 440 CD LYS A 28 -11.986 -1.033 4.718 1.00 0.00 C ATOM 441 CE LYS A 28 -12.500 0.025 5.679 1.00 0.00 C ATOM 442 NZ LYS A 28 -13.152 -0.584 6.871 1.00 0.00 N ATOM 0 H LYS A 28 -9.933 -2.064 3.028 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.071 0.633 3.530 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.607 -1.295 5.358 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.615 0.067 5.806 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.517 -2.597 4.676 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.832 -1.954 6.276 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.803 -0.582 3.743 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -12.749 -1.799 4.577 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.673 0.658 6.000 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.212 0.669 5.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.594 0.163 7.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.880 -1.259 6.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.438 -1.081 7.441 1.00 0.00 H new ATOM 456 N TYR A 29 -7.015 -0.289 2.950 1.00 0.00 N ATOM 457 CA TYR A 29 -5.641 0.200 2.795 1.00 0.00 C ATOM 458 C TYR A 29 -5.545 1.339 1.781 1.00 0.00 C ATOM 459 O TYR A 29 -5.029 2.409 2.103 1.00 0.00 O ATOM 460 CB TYR A 29 -4.682 -0.932 2.401 1.00 0.00 C ATOM 461 CG TYR A 29 -4.745 -2.124 3.327 1.00 0.00 C ATOM 462 CD1 TYR A 29 -4.474 -1.989 4.683 1.00 0.00 C ATOM 463 CD2 TYR A 29 -5.071 -3.383 2.848 1.00 0.00 C ATOM 464 CE1 TYR A 29 -4.527 -3.075 5.532 1.00 0.00 C ATOM 465 CE2 TYR A 29 -5.129 -4.477 3.691 1.00 0.00 C ATOM 466 CZ TYR A 29 -4.852 -4.314 5.028 1.00 0.00 C ATOM 467 OH TYR A 29 -4.909 -5.402 5.874 1.00 0.00 O ATOM 0 H TYR A 29 -7.183 -1.217 2.561 1.00 0.00 H new ATOM 0 HA TYR A 29 -5.343 0.589 3.769 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.913 -1.257 1.387 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.663 -0.546 2.387 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.218 -1.018 5.079 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -5.284 -3.512 1.797 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.315 -2.954 6.584 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -5.389 -5.451 3.303 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.153 -6.202 5.363 1.00 0.00 H new ATOM 477 N PHE A 30 -6.029 1.120 0.560 1.00 0.00 N ATOM 478 CA PHE A 30 -5.963 2.165 -0.459 1.00 0.00 C ATOM 479 C PHE A 30 -6.750 3.395 -0.023 1.00 0.00 C ATOM 480 O PHE A 30 -6.475 4.509 -0.470 1.00 0.00 O ATOM 481 CB PHE A 30 -6.447 1.665 -1.829 1.00 0.00 C ATOM 482 CG PHE A 30 -7.915 1.341 -1.911 1.00 0.00 C ATOM 483 CD1 PHE A 30 -8.881 2.317 -1.703 1.00 0.00 C ATOM 484 CD2 PHE A 30 -8.325 0.054 -2.212 1.00 0.00 C ATOM 485 CE1 PHE A 30 -10.225 2.010 -1.790 1.00 0.00 C ATOM 486 CE2 PHE A 30 -9.669 -0.258 -2.301 1.00 0.00 C ATOM 487 CZ PHE A 30 -10.620 0.721 -2.089 1.00 0.00 C ATOM 0 H PHE A 30 -6.462 0.248 0.256 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.915 2.444 -0.569 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -6.216 2.424 -2.577 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.879 0.773 -2.094 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.578 3.327 -1.471 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -7.586 -0.716 -2.379 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -10.966 2.778 -1.624 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -9.975 -1.267 -2.536 1.00 0.00 H new ATOM 0 HZ PHE A 30 -11.670 0.479 -2.157 1.00 0.00 H new ATOM 497 N LYS A 31 -7.722 3.193 0.864 1.00 0.00 N ATOM 498 CA LYS A 31 -8.530 4.298 1.365 1.00 0.00 C ATOM 499 C LYS A 31 -7.786 5.028 2.475 1.00 0.00 C ATOM 500 O LYS A 31 -7.950 6.233 2.665 1.00 0.00 O ATOM 501 CB LYS A 31 -9.876 3.787 1.888 1.00 0.00 C ATOM 502 CG LYS A 31 -11.059 4.190 1.021 1.00 0.00 C ATOM 503 CD LYS A 31 -12.114 4.936 1.824 1.00 0.00 C ATOM 504 CE LYS A 31 -13.079 3.977 2.502 1.00 0.00 C ATOM 505 NZ LYS A 31 -13.671 4.565 3.737 1.00 0.00 N ATOM 0 H LYS A 31 -7.967 2.280 1.247 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.716 4.990 0.544 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.840 2.700 1.957 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -10.031 4.165 2.898 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -10.712 4.819 0.201 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -11.503 3.300 0.574 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -11.628 5.557 2.576 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -12.667 5.606 1.166 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -13.876 3.713 1.807 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -12.557 3.054 2.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -14.323 3.880 4.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -12.912 4.794 4.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -14.191 5.432 3.494 1.00 0.00 H new ATOM 519 N LEU A 32 -6.964 4.282 3.205 1.00 0.00 N ATOM 520 CA LEU A 32 -6.184 4.838 4.299 1.00 0.00 C ATOM 521 C LEU A 32 -4.995 5.633 3.769 1.00 0.00 C ATOM 522 O LEU A 32 -4.711 6.734 4.243 1.00 0.00 O ATOM 523 CB LEU A 32 -5.698 3.711 5.213 1.00 0.00 C ATOM 524 CG LEU A 32 -6.235 3.762 6.644 1.00 0.00 C ATOM 525 CD1 LEU A 32 -6.196 2.379 7.278 1.00 0.00 C ATOM 526 CD2 LEU A 32 -5.437 4.753 7.477 1.00 0.00 C ATOM 0 H LEU A 32 -6.822 3.283 3.055 1.00 0.00 H new ATOM 0 HA LEU A 32 -6.820 5.516 4.869 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.980 2.756 4.769 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.609 3.737 5.249 1.00 0.00 H new ATOM 0 HG LEU A 32 -7.272 4.096 6.611 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.582 2.434 8.296 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.810 1.694 6.694 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.168 2.017 7.299 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.833 4.777 8.492 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.391 4.448 7.502 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.515 5.746 7.034 1.00 0.00 H new ATOM 538 N ILE A 33 -4.302 5.069 2.786 1.00 0.00 N ATOM 539 CA ILE A 33 -3.142 5.728 2.198 1.00 0.00 C ATOM 540 C ILE A 33 -3.547 6.973 1.412 1.00 0.00 C ATOM 541 O ILE A 33 -2.929 8.028 1.550 1.00 0.00 O ATOM 542 CB ILE A 33 -2.342 4.778 1.286 1.00 0.00 C ATOM 543 CG1 ILE A 33 -3.271 4.011 0.343 1.00 0.00 C ATOM 544 CG2 ILE A 33 -1.519 3.813 2.126 1.00 0.00 C ATOM 545 CD1 ILE A 33 -2.970 4.256 -1.118 1.00 0.00 C ATOM 0 H ILE A 33 -4.523 4.159 2.381 1.00 0.00 H new ATOM 0 HA ILE A 33 -2.502 6.027 3.028 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.666 5.378 0.677 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.189 2.944 0.550 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.303 4.297 0.548 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.958 3.147 1.470 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.825 4.375 2.751 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.183 3.224 2.759 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.664 3.683 -1.733 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.080 5.318 -1.339 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.949 3.944 -1.336 1.00 0.00 H new ATOM 557 N ALA A 34 -4.593 6.853 0.597 1.00 0.00 N ATOM 558 CA ALA A 34 -5.074 7.981 -0.190 1.00 0.00 C ATOM 559 C ALA A 34 -5.425 9.157 0.715 1.00 0.00 C ATOM 560 O ALA A 34 -5.362 10.315 0.303 1.00 0.00 O ATOM 561 CB ALA A 34 -6.282 7.569 -1.019 1.00 0.00 C ATOM 0 H ALA A 34 -5.120 5.990 0.466 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.278 8.295 -0.865 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.631 8.421 -1.602 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.002 6.759 -1.692 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.079 7.231 -0.357 1.00 0.00 H new ATOM 567 N ASN A 35 -5.789 8.847 1.957 1.00 0.00 N ATOM 568 CA ASN A 35 -6.143 9.871 2.931 1.00 0.00 C ATOM 569 C ASN A 35 -4.889 10.573 3.455 1.00 0.00 C ATOM 570 O ASN A 35 -4.952 11.711 3.918 1.00 0.00 O ATOM 571 CB ASN A 35 -6.934 9.248 4.087 1.00 0.00 C ATOM 572 CG ASN A 35 -7.165 10.218 5.230 1.00 0.00 C ATOM 573 OD1 ASN A 35 -7.516 11.372 5.011 1.00 0.00 O ATOM 574 ND2 ASN A 35 -6.969 9.745 6.457 1.00 0.00 N ATOM 0 H ASN A 35 -5.846 7.892 2.311 1.00 0.00 H new ATOM 0 HA ASN A 35 -6.769 10.616 2.441 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -7.896 8.896 3.715 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -6.398 8.375 4.460 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -7.111 10.350 7.266 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -6.677 8.777 6.590 1.00 0.00 H new ATOM 581 N ALA A 36 -3.748 9.887 3.373 1.00 0.00 N ATOM 582 CA ALA A 36 -2.480 10.448 3.831 1.00 0.00 C ATOM 583 C ALA A 36 -2.203 11.788 3.162 1.00 0.00 C ATOM 584 O ALA A 36 -3.025 12.292 2.396 1.00 0.00 O ATOM 585 CB ALA A 36 -1.343 9.478 3.547 1.00 0.00 C ATOM 0 H ALA A 36 -3.678 8.943 2.994 1.00 0.00 H new ATOM 0 HA ALA A 36 -2.550 10.611 4.907 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -0.403 9.908 3.893 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.527 8.539 4.069 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -1.283 9.291 2.475 1.00 0.00 H new ATOM 591 N LYS A 37 -1.039 12.358 3.449 1.00 0.00 N ATOM 592 CA LYS A 37 -0.652 13.636 2.864 1.00 0.00 C ATOM 593 C LYS A 37 0.822 13.632 2.469 1.00 0.00 C ATOM 594 O LYS A 37 1.440 14.683 2.323 1.00 0.00 O ATOM 595 CB LYS A 37 -0.925 14.771 3.842 1.00 0.00 C ATOM 596 CG LYS A 37 -2.368 14.839 4.320 1.00 0.00 C ATOM 597 CD LYS A 37 -2.538 14.174 5.675 1.00 0.00 C ATOM 598 CE LYS A 37 -3.985 14.215 6.139 1.00 0.00 C ATOM 599 NZ LYS A 37 -4.361 12.987 6.893 1.00 0.00 N ATOM 0 H LYS A 37 -0.348 11.956 4.082 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.249 13.789 1.965 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -0.271 14.658 4.707 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.665 15.717 3.367 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -2.683 15.881 4.383 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -3.017 14.353 3.591 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -2.203 13.138 5.618 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -1.905 14.674 6.409 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -4.139 15.090 6.770 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -4.640 14.326 5.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -5.152 13.202 7.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.649 12.244 6.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -3.546 12.657 7.448 1.00 0.00 H new ATOM 613 N THR A 38 1.378 12.436 2.290 1.00 0.00 N ATOM 614 CA THR A 38 2.775 12.292 1.905 1.00 0.00 C ATOM 615 C THR A 38 2.977 11.028 1.077 1.00 0.00 C ATOM 616 O THR A 38 2.396 9.983 1.371 1.00 0.00 O ATOM 617 CB THR A 38 3.668 12.251 3.146 1.00 0.00 C ATOM 618 OG1 THR A 38 3.224 11.255 4.050 1.00 0.00 O ATOM 619 CG2 THR A 38 3.714 13.559 3.890 1.00 0.00 C ATOM 0 H THR A 38 0.880 11.553 2.406 1.00 0.00 H new ATOM 0 HA THR A 38 3.052 13.154 1.298 1.00 0.00 H new ATOM 0 HB THR A 38 4.669 12.029 2.775 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.809 11.243 4.836 1.00 0.00 H new ATOM 0 HG21 THR A 38 4.365 13.461 4.759 1.00 0.00 H new ATOM 0 HG22 THR A 38 4.101 14.338 3.233 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.709 13.827 4.218 1.00 0.00 H new ATOM 627 N VAL A 39 3.803 11.129 0.042 1.00 0.00 N ATOM 628 CA VAL A 39 4.076 9.992 -0.827 1.00 0.00 C ATOM 629 C VAL A 39 4.697 8.838 -0.046 1.00 0.00 C ATOM 630 O VAL A 39 4.396 7.671 -0.298 1.00 0.00 O ATOM 631 CB VAL A 39 5.018 10.379 -1.983 1.00 0.00 C ATOM 632 CG1 VAL A 39 4.300 11.276 -2.979 1.00 0.00 C ATOM 633 CG2 VAL A 39 6.271 11.059 -1.448 1.00 0.00 C ATOM 0 H VAL A 39 4.294 11.985 -0.215 1.00 0.00 H new ATOM 0 HA VAL A 39 3.118 9.675 -1.240 1.00 0.00 H new ATOM 0 HB VAL A 39 5.320 9.469 -2.501 1.00 0.00 H new ATOM 0 HG11 VAL A 39 4.981 11.539 -3.788 1.00 0.00 H new ATOM 0 HG12 VAL A 39 3.438 10.749 -3.387 1.00 0.00 H new ATOM 0 HG13 VAL A 39 3.966 12.184 -2.476 1.00 0.00 H new ATOM 0 HG21 VAL A 39 6.924 11.325 -2.279 1.00 0.00 H new ATOM 0 HG22 VAL A 39 5.991 11.961 -0.904 1.00 0.00 H new ATOM 0 HG23 VAL A 39 6.796 10.379 -0.777 1.00 0.00 H new ATOM 643 N GLU A 40 5.564 9.171 0.904 1.00 0.00 N ATOM 644 CA GLU A 40 6.228 8.159 1.718 1.00 0.00 C ATOM 645 C GLU A 40 5.226 7.385 2.569 1.00 0.00 C ATOM 646 O GLU A 40 5.478 6.243 2.943 1.00 0.00 O ATOM 647 CB GLU A 40 7.282 8.806 2.616 1.00 0.00 C ATOM 648 CG GLU A 40 8.461 9.381 1.851 1.00 0.00 C ATOM 649 CD GLU A 40 9.669 8.465 1.867 1.00 0.00 C ATOM 650 OE1 GLU A 40 9.871 7.767 2.884 1.00 0.00 O ATOM 651 OE2 GLU A 40 10.413 8.444 0.864 1.00 0.00 O ATOM 0 H GLU A 40 5.823 10.132 1.129 1.00 0.00 H new ATOM 0 HA GLU A 40 6.715 7.457 1.041 1.00 0.00 H new ATOM 0 HB2 GLU A 40 6.814 9.601 3.197 1.00 0.00 H new ATOM 0 HB3 GLU A 40 7.647 8.064 3.326 1.00 0.00 H new ATOM 0 HG2 GLU A 40 8.164 9.567 0.819 1.00 0.00 H new ATOM 0 HG3 GLU A 40 8.734 10.344 2.282 1.00 0.00 H new ATOM 658 N GLY A 41 4.091 8.012 2.873 1.00 0.00 N ATOM 659 CA GLY A 41 3.073 7.359 3.682 1.00 0.00 C ATOM 660 C GLY A 41 2.284 6.329 2.898 1.00 0.00 C ATOM 661 O GLY A 41 1.998 5.237 3.393 1.00 0.00 O ATOM 0 H GLY A 41 3.858 8.959 2.574 1.00 0.00 H new ATOM 0 HA2 GLY A 41 3.547 6.876 4.537 1.00 0.00 H new ATOM 0 HA3 GLY A 41 2.390 8.111 4.078 1.00 0.00 H new ATOM 665 N VAL A 42 1.931 6.682 1.670 1.00 0.00 N ATOM 666 CA VAL A 42 1.167 5.793 0.808 1.00 0.00 C ATOM 667 C VAL A 42 2.063 4.739 0.165 1.00 0.00 C ATOM 668 O VAL A 42 1.722 3.557 0.133 1.00 0.00 O ATOM 669 CB VAL A 42 0.449 6.582 -0.302 1.00 0.00 C ATOM 670 CG1 VAL A 42 -0.231 5.639 -1.283 1.00 0.00 C ATOM 671 CG2 VAL A 42 -0.553 7.556 0.298 1.00 0.00 C ATOM 0 H VAL A 42 2.163 7.581 1.248 1.00 0.00 H new ATOM 0 HA VAL A 42 0.428 5.298 1.438 1.00 0.00 H new ATOM 0 HB VAL A 42 1.195 7.156 -0.851 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -0.732 6.219 -2.058 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.516 4.990 -1.741 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.965 5.031 -0.754 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.051 8.105 -0.502 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.295 7.005 0.876 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -0.033 8.258 0.950 1.00 0.00 H new ATOM 681 N TRP A 43 3.200 5.179 -0.361 1.00 0.00 N ATOM 682 CA TRP A 43 4.132 4.273 -1.020 1.00 0.00 C ATOM 683 C TRP A 43 4.678 3.232 -0.044 1.00 0.00 C ATOM 684 O TRP A 43 4.978 2.104 -0.435 1.00 0.00 O ATOM 685 CB TRP A 43 5.279 5.067 -1.658 1.00 0.00 C ATOM 686 CG TRP A 43 4.913 5.666 -2.989 1.00 0.00 C ATOM 687 CD1 TRP A 43 4.298 6.869 -3.213 1.00 0.00 C ATOM 688 CD2 TRP A 43 5.126 5.083 -4.283 1.00 0.00 C ATOM 689 NE1 TRP A 43 4.136 7.075 -4.559 1.00 0.00 N ATOM 690 CE2 TRP A 43 4.633 5.995 -5.237 1.00 0.00 C ATOM 691 CE3 TRP A 43 5.691 3.884 -4.729 1.00 0.00 C ATOM 692 CZ2 TRP A 43 4.687 5.745 -6.606 1.00 0.00 C ATOM 693 CZ3 TRP A 43 5.740 3.637 -6.089 1.00 0.00 C ATOM 694 CH2 TRP A 43 5.243 4.563 -7.012 1.00 0.00 C ATOM 0 H TRP A 43 3.498 6.154 -0.344 1.00 0.00 H new ATOM 0 HA TRP A 43 3.592 3.742 -1.803 1.00 0.00 H new ATOM 0 HB2 TRP A 43 5.583 5.864 -0.979 1.00 0.00 H new ATOM 0 HB3 TRP A 43 6.140 4.411 -1.786 1.00 0.00 H new ATOM 0 HD1 TRP A 43 3.986 7.556 -2.441 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.714 7.900 -4.986 1.00 0.00 H new ATOM 0 HE3 TRP A 43 6.082 3.164 -4.025 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.304 6.458 -7.321 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 6.170 2.712 -6.445 1.00 0.00 H new ATOM 0 HH2 TRP A 43 5.299 4.340 -8.067 1.00 0.00 H new ATOM 705 N THR A 44 4.787 3.603 1.231 1.00 0.00 N ATOM 706 CA THR A 44 5.281 2.668 2.243 1.00 0.00 C ATOM 707 C THR A 44 4.194 1.659 2.585 1.00 0.00 C ATOM 708 O THR A 44 4.434 0.450 2.593 1.00 0.00 O ATOM 709 CB THR A 44 5.742 3.392 3.513 1.00 0.00 C ATOM 710 OG1 THR A 44 6.319 2.473 4.424 1.00 0.00 O ATOM 711 CG2 THR A 44 4.625 4.107 4.240 1.00 0.00 C ATOM 0 H THR A 44 4.545 4.528 1.585 1.00 0.00 H new ATOM 0 HA THR A 44 6.146 2.152 1.826 1.00 0.00 H new ATOM 0 HB THR A 44 6.465 4.134 3.175 1.00 0.00 H new ATOM 0 HG1 THR A 44 6.610 2.950 5.229 1.00 0.00 H new ATOM 0 HG21 THR A 44 5.024 4.597 5.128 1.00 0.00 H new ATOM 0 HG22 THR A 44 4.182 4.854 3.582 1.00 0.00 H new ATOM 0 HG23 THR A 44 3.863 3.386 4.535 1.00 0.00 H new ATOM 719 N LEU A 45 2.988 2.161 2.847 1.00 0.00 N ATOM 720 CA LEU A 45 1.863 1.292 3.162 1.00 0.00 C ATOM 721 C LEU A 45 1.646 0.303 2.024 1.00 0.00 C ATOM 722 O LEU A 45 1.299 -0.858 2.245 1.00 0.00 O ATOM 723 CB LEU A 45 0.596 2.119 3.396 1.00 0.00 C ATOM 724 CG LEU A 45 0.227 2.335 4.866 1.00 0.00 C ATOM 725 CD1 LEU A 45 1.103 3.413 5.486 1.00 0.00 C ATOM 726 CD2 LEU A 45 -1.245 2.695 5.001 1.00 0.00 C ATOM 0 H LEU A 45 2.769 3.157 2.847 1.00 0.00 H new ATOM 0 HA LEU A 45 2.086 0.742 4.076 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.723 3.092 2.922 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.238 1.627 2.896 1.00 0.00 H new ATOM 0 HG LEU A 45 0.402 1.403 5.404 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.825 3.551 6.531 1.00 0.00 H new ATOM 0 HD12 LEU A 45 2.149 3.111 5.426 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.964 4.350 4.946 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.488 2.845 6.053 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.447 3.612 4.448 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.856 1.887 4.599 1.00 0.00 H new ATOM 737 N LYS A 46 1.881 0.776 0.802 1.00 0.00 N ATOM 738 CA LYS A 46 1.739 -0.056 -0.383 1.00 0.00 C ATOM 739 C LYS A 46 2.732 -1.208 -0.330 1.00 0.00 C ATOM 740 O LYS A 46 2.408 -2.340 -0.691 1.00 0.00 O ATOM 741 CB LYS A 46 1.964 0.777 -1.647 1.00 0.00 C ATOM 742 CG LYS A 46 1.928 -0.037 -2.932 1.00 0.00 C ATOM 743 CD LYS A 46 3.153 0.221 -3.793 1.00 0.00 C ATOM 744 CE LYS A 46 4.339 -0.618 -3.343 1.00 0.00 C ATOM 745 NZ LYS A 46 5.632 0.090 -3.550 1.00 0.00 N ATOM 0 H LYS A 46 2.171 1.735 0.610 1.00 0.00 H new ATOM 0 HA LYS A 46 0.727 -0.461 -0.409 1.00 0.00 H new ATOM 0 HB2 LYS A 46 1.202 1.555 -1.699 1.00 0.00 H new ATOM 0 HB3 LYS A 46 2.928 1.280 -1.573 1.00 0.00 H new ATOM 0 HG2 LYS A 46 1.870 -1.098 -2.690 1.00 0.00 H new ATOM 0 HG3 LYS A 46 1.028 0.211 -3.495 1.00 0.00 H new ATOM 0 HD2 LYS A 46 2.921 -0.004 -4.834 1.00 0.00 H new ATOM 0 HD3 LYS A 46 3.415 1.278 -3.746 1.00 0.00 H new ATOM 0 HE2 LYS A 46 4.227 -0.868 -2.288 1.00 0.00 H new ATOM 0 HE3 LYS A 46 4.348 -1.558 -3.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 6.300 -0.181 -2.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 6.026 -0.171 -4.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 5.474 1.117 -3.518 1.00 0.00 H new ATOM 759 N ASP A 47 3.942 -0.913 0.139 1.00 0.00 N ATOM 760 CA ASP A 47 4.980 -1.929 0.255 1.00 0.00 C ATOM 761 C ASP A 47 4.513 -3.050 1.176 1.00 0.00 C ATOM 762 O ASP A 47 4.837 -4.220 0.965 1.00 0.00 O ATOM 763 CB ASP A 47 6.275 -1.313 0.792 1.00 0.00 C ATOM 764 CG ASP A 47 6.872 -0.300 -0.163 1.00 0.00 C ATOM 765 OD1 ASP A 47 7.102 -0.655 -1.338 1.00 0.00 O ATOM 766 OD2 ASP A 47 7.111 0.850 0.263 1.00 0.00 O ATOM 0 H ASP A 47 4.225 0.018 0.443 1.00 0.00 H new ATOM 0 HA ASP A 47 5.176 -2.341 -0.735 1.00 0.00 H new ATOM 0 HB2 ASP A 47 6.076 -0.832 1.750 1.00 0.00 H new ATOM 0 HB3 ASP A 47 7.001 -2.105 0.978 1.00 0.00 H new ATOM 771 N GLU A 48 3.736 -2.682 2.191 1.00 0.00 N ATOM 772 CA GLU A 48 3.208 -3.654 3.140 1.00 0.00 C ATOM 773 C GLU A 48 2.193 -4.563 2.456 1.00 0.00 C ATOM 774 O GLU A 48 2.068 -5.740 2.795 1.00 0.00 O ATOM 775 CB GLU A 48 2.558 -2.941 4.328 1.00 0.00 C ATOM 776 CG GLU A 48 3.538 -2.135 5.165 1.00 0.00 C ATOM 777 CD GLU A 48 3.134 -2.061 6.625 1.00 0.00 C ATOM 778 OE1 GLU A 48 3.218 -3.096 7.318 1.00 0.00 O ATOM 779 OE2 GLU A 48 2.733 -0.967 7.075 1.00 0.00 O ATOM 0 H GLU A 48 3.459 -1.718 2.376 1.00 0.00 H new ATOM 0 HA GLU A 48 4.034 -4.263 3.507 1.00 0.00 H new ATOM 0 HB2 GLU A 48 1.776 -2.277 3.959 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.073 -3.681 4.964 1.00 0.00 H new ATOM 0 HG2 GLU A 48 4.529 -2.582 5.088 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.611 -1.126 4.760 1.00 0.00 H new ATOM 786 N ILE A 49 1.476 -4.007 1.484 1.00 0.00 N ATOM 787 CA ILE A 49 0.476 -4.761 0.737 1.00 0.00 C ATOM 788 C ILE A 49 1.142 -5.786 -0.177 1.00 0.00 C ATOM 789 O ILE A 49 0.560 -6.824 -0.495 1.00 0.00 O ATOM 790 CB ILE A 49 -0.408 -3.832 -0.115 1.00 0.00 C ATOM 791 CG1 ILE A 49 -0.928 -2.666 0.732 1.00 0.00 C ATOM 792 CG2 ILE A 49 -1.562 -4.614 -0.729 1.00 0.00 C ATOM 793 CD1 ILE A 49 -1.893 -3.086 1.820 1.00 0.00 C ATOM 0 H ILE A 49 1.570 -3.033 1.195 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.150 -5.274 1.468 1.00 0.00 H new ATOM 0 HB ILE A 49 0.195 -3.422 -0.925 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -0.081 -2.154 1.188 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.422 -1.946 0.079 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.178 -3.943 -1.328 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.167 -5.408 -1.363 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.168 -5.051 0.064 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -2.218 -2.207 2.377 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -2.759 -3.571 1.370 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -1.398 -3.782 2.497 1.00 0.00 H new