USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=8 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+ 177:sc= 0 (180deg=-0.00824) USER MOD Single : A 11 GLN : amide:sc= 0.798 K(o=0.8,f=-4.5!) USER MOD Single : A 13 LYS NZ :NH3+ 139:sc= -1.33 (180deg=-3.59!) USER MOD Single : A 18 LYS NZ :NH3+ -161:sc= -0.0932 (180deg=-0.476) USER MOD Single : A 25 THR OG1 : rot 61:sc= -1.56! 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -1.5 K(o=-1.5,f=-4.4!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.00798 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 167:sc= -0.716 (180deg=-1.4) USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 -0.607 12.860 -4.750 1.00 0.00 N ATOM 146 CA LEU A 9 -0.710 11.605 -4.002 1.00 0.00 C ATOM 147 C LEU A 9 -1.186 10.461 -4.895 1.00 0.00 C ATOM 148 O LEU A 9 -0.831 9.304 -4.675 1.00 0.00 O ATOM 149 CB LEU A 9 -1.664 11.759 -2.810 1.00 0.00 C ATOM 150 CG LEU A 9 -1.764 13.168 -2.223 1.00 0.00 C ATOM 151 CD1 LEU A 9 -2.683 13.173 -1.018 1.00 0.00 C ATOM 152 CD2 LEU A 9 -0.385 13.689 -1.849 1.00 0.00 C ATOM 0 HA LEU A 9 0.287 11.364 -3.634 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.660 11.443 -3.121 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.345 11.078 -2.021 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.185 13.830 -2.980 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.744 14.182 -0.611 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.677 12.842 -1.317 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.289 12.499 -0.257 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.476 14.692 -1.433 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.065 13.028 -1.108 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.246 13.720 -2.738 1.00 0.00 H new ATOM 164 N LYS A 10 -2.003 10.795 -5.895 1.00 0.00 N ATOM 165 CA LYS A 10 -2.548 9.806 -6.827 1.00 0.00 C ATOM 166 C LYS A 10 -1.526 8.720 -7.169 1.00 0.00 C ATOM 167 O LYS A 10 -1.815 7.531 -7.058 1.00 0.00 O ATOM 168 CB LYS A 10 -3.021 10.494 -8.111 1.00 0.00 C ATOM 169 CG LYS A 10 -3.914 11.702 -7.871 1.00 0.00 C ATOM 170 CD LYS A 10 -5.069 11.373 -6.938 1.00 0.00 C ATOM 171 CE LYS A 10 -5.764 12.632 -6.444 1.00 0.00 C ATOM 172 NZ LYS A 10 -6.376 13.404 -7.561 1.00 0.00 N ATOM 0 H LYS A 10 -2.304 11.752 -6.081 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.394 9.326 -6.335 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.149 10.807 -8.686 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.562 9.770 -8.721 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.322 12.513 -7.446 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.306 12.059 -8.823 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.788 10.739 -7.457 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.699 10.803 -6.086 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.536 12.361 -5.724 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.045 13.261 -5.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.883 14.227 -7.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.630 13.728 -8.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.043 12.797 -8.078 1.00 0.00 H new ATOM 186 N GLN A 11 -0.332 9.132 -7.584 1.00 0.00 N ATOM 187 CA GLN A 11 0.721 8.181 -7.937 1.00 0.00 C ATOM 188 C GLN A 11 0.866 7.106 -6.861 1.00 0.00 C ATOM 189 O GLN A 11 1.100 5.934 -7.162 1.00 0.00 O ATOM 190 CB GLN A 11 2.054 8.906 -8.136 1.00 0.00 C ATOM 191 CG GLN A 11 2.317 9.998 -7.109 1.00 0.00 C ATOM 192 CD GLN A 11 3.749 9.995 -6.612 1.00 0.00 C ATOM 193 OE1 GLN A 11 4.061 9.401 -5.581 1.00 0.00 O ATOM 194 NE2 GLN A 11 4.631 10.664 -7.347 1.00 0.00 N ATOM 0 H GLN A 11 -0.069 10.112 -7.684 1.00 0.00 H new ATOM 0 HA GLN A 11 0.439 7.698 -8.873 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.863 8.177 -8.093 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.073 9.346 -9.133 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.091 10.969 -7.550 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.642 9.867 -6.263 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.329 11.143 -8.196 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.610 10.699 -7.063 1.00 0.00 H new ATOM 203 N ALA A 12 0.715 7.514 -5.607 1.00 0.00 N ATOM 204 CA ALA A 12 0.820 6.595 -4.483 1.00 0.00 C ATOM 205 C ALA A 12 -0.507 5.886 -4.229 1.00 0.00 C ATOM 206 O ALA A 12 -0.535 4.705 -3.888 1.00 0.00 O ATOM 207 CB ALA A 12 1.273 7.336 -3.238 1.00 0.00 C ATOM 0 H ALA A 12 0.519 8.480 -5.343 1.00 0.00 H new ATOM 0 HA ALA A 12 1.564 5.838 -4.731 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.347 6.637 -2.405 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.247 7.790 -3.419 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.550 8.115 -2.995 1.00 0.00 H new ATOM 213 N LYS A 13 -1.609 6.607 -4.409 1.00 0.00 N ATOM 214 CA LYS A 13 -2.930 6.032 -4.211 1.00 0.00 C ATOM 215 C LYS A 13 -3.117 4.858 -5.168 1.00 0.00 C ATOM 216 O LYS A 13 -3.723 3.844 -4.818 1.00 0.00 O ATOM 217 CB LYS A 13 -4.018 7.107 -4.390 1.00 0.00 C ATOM 218 CG LYS A 13 -5.181 6.703 -5.286 1.00 0.00 C ATOM 219 CD LYS A 13 -4.852 6.938 -6.748 1.00 0.00 C ATOM 220 CE LYS A 13 -5.482 5.881 -7.640 1.00 0.00 C ATOM 221 NZ LYS A 13 -5.249 6.160 -9.084 1.00 0.00 N ATOM 0 H LYS A 13 -1.611 7.587 -4.691 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.022 5.656 -3.192 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.410 7.372 -3.408 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.556 8.004 -4.802 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.417 5.651 -5.128 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.069 7.273 -5.014 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.205 7.925 -7.047 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.771 6.932 -6.884 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.072 4.903 -7.389 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.554 5.836 -7.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.028 5.272 -9.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.104 6.583 -9.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.452 6.820 -9.186 1.00 0.00 H new ATOM 235 N GLU A 14 -2.572 5.002 -6.372 1.00 0.00 N ATOM 236 CA GLU A 14 -2.650 3.955 -7.380 1.00 0.00 C ATOM 237 C GLU A 14 -1.663 2.843 -7.051 1.00 0.00 C ATOM 238 O GLU A 14 -1.910 1.671 -7.333 1.00 0.00 O ATOM 239 CB GLU A 14 -2.360 4.525 -8.771 1.00 0.00 C ATOM 240 CG GLU A 14 -0.947 5.065 -8.926 1.00 0.00 C ATOM 241 CD GLU A 14 -0.533 5.206 -10.378 1.00 0.00 C ATOM 242 OE1 GLU A 14 -0.590 4.196 -11.112 1.00 0.00 O ATOM 243 OE2 GLU A 14 -0.153 6.325 -10.782 1.00 0.00 O ATOM 0 H GLU A 14 -2.070 5.838 -6.672 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.660 3.545 -7.380 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.526 3.746 -9.515 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.070 5.324 -8.982 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.877 6.036 -8.436 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.250 4.400 -8.416 1.00 0.00 H new ATOM 250 N GLU A 15 -0.544 3.222 -6.436 1.00 0.00 N ATOM 251 CA GLU A 15 0.484 2.264 -6.047 1.00 0.00 C ATOM 252 C GLU A 15 -0.121 1.142 -5.206 1.00 0.00 C ATOM 253 O GLU A 15 0.088 -0.043 -5.477 1.00 0.00 O ATOM 254 CB GLU A 15 1.576 2.979 -5.249 1.00 0.00 C ATOM 255 CG GLU A 15 2.797 3.338 -6.071 1.00 0.00 C ATOM 256 CD GLU A 15 3.467 2.125 -6.685 1.00 0.00 C ATOM 257 OE1 GLU A 15 4.201 1.421 -5.959 1.00 0.00 O ATOM 258 OE2 GLU A 15 3.259 1.879 -7.891 1.00 0.00 O ATOM 0 H GLU A 15 -0.328 4.190 -6.197 1.00 0.00 H new ATOM 0 HA GLU A 15 0.917 1.828 -6.947 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.160 3.889 -4.816 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.882 2.342 -4.419 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.506 4.027 -6.864 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.514 3.863 -5.439 1.00 0.00 H new ATOM 265 N ALA A 16 -0.887 1.531 -4.192 1.00 0.00 N ATOM 266 CA ALA A 16 -1.537 0.573 -3.309 1.00 0.00 C ATOM 267 C ALA A 16 -2.733 -0.071 -3.994 1.00 0.00 C ATOM 268 O ALA A 16 -2.939 -1.279 -3.898 1.00 0.00 O ATOM 269 CB ALA A 16 -1.967 1.254 -2.020 1.00 0.00 C ATOM 0 H ALA A 16 -1.072 2.507 -3.962 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.821 -0.213 -3.069 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.452 0.527 -1.368 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.092 1.666 -1.517 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.666 2.058 -2.249 1.00 0.00 H new ATOM 275 N ILE A 17 -3.518 0.745 -4.693 1.00 0.00 N ATOM 276 CA ILE A 17 -4.691 0.252 -5.401 1.00 0.00 C ATOM 277 C ILE A 17 -4.290 -0.829 -6.402 1.00 0.00 C ATOM 278 O ILE A 17 -4.913 -1.888 -6.470 1.00 0.00 O ATOM 279 CB ILE A 17 -5.432 1.406 -6.130 1.00 0.00 C ATOM 280 CG1 ILE A 17 -6.325 2.161 -5.144 1.00 0.00 C ATOM 281 CG2 ILE A 17 -6.257 0.898 -7.314 1.00 0.00 C ATOM 282 CD1 ILE A 17 -7.089 3.308 -5.772 1.00 0.00 C ATOM 0 H ILE A 17 -3.361 1.749 -4.783 1.00 0.00 H new ATOM 0 HA ILE A 17 -5.371 -0.178 -4.666 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.678 2.085 -6.527 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -7.035 1.462 -4.701 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.709 2.547 -4.332 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -6.758 1.738 -7.795 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.599 0.408 -8.032 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.002 0.185 -6.959 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -7.700 3.797 -5.013 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.386 4.028 -6.190 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.732 2.926 -6.565 1.00 0.00 H new ATOM 294 N LYS A 18 -3.239 -0.557 -7.168 1.00 0.00 N ATOM 295 CA LYS A 18 -2.749 -1.509 -8.157 1.00 0.00 C ATOM 296 C LYS A 18 -2.361 -2.825 -7.489 1.00 0.00 C ATOM 297 O LYS A 18 -2.698 -3.904 -7.977 1.00 0.00 O ATOM 298 CB LYS A 18 -1.548 -0.928 -8.906 1.00 0.00 C ATOM 299 CG LYS A 18 -1.403 -1.453 -10.325 1.00 0.00 C ATOM 300 CD LYS A 18 -0.163 -2.320 -10.479 1.00 0.00 C ATOM 301 CE LYS A 18 1.109 -1.502 -10.335 1.00 0.00 C ATOM 302 NZ LYS A 18 1.174 -0.395 -11.329 1.00 0.00 N ATOM 0 H LYS A 18 -2.711 0.314 -7.123 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.550 -1.703 -8.871 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.640 0.158 -8.937 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.639 -1.155 -8.349 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.287 -2.032 -10.591 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.350 -0.615 -11.020 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.175 -3.111 -9.729 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.176 -2.806 -11.455 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.163 -1.089 -9.328 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.975 -2.152 -10.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.157 -0.070 -11.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.832 -0.735 -12.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.578 0.395 -11.009 1.00 0.00 H new ATOM 316 N GLU A 19 -1.654 -2.726 -6.366 1.00 0.00 N ATOM 317 CA GLU A 19 -1.226 -3.909 -5.631 1.00 0.00 C ATOM 318 C GLU A 19 -2.407 -4.570 -4.926 1.00 0.00 C ATOM 319 O GLU A 19 -2.462 -5.794 -4.798 1.00 0.00 O ATOM 320 CB GLU A 19 -0.150 -3.535 -4.611 1.00 0.00 C ATOM 321 CG GLU A 19 0.929 -2.623 -5.174 1.00 0.00 C ATOM 322 CD GLU A 19 2.188 -3.376 -5.562 1.00 0.00 C ATOM 323 OE1 GLU A 19 2.382 -4.504 -5.065 1.00 0.00 O ATOM 324 OE2 GLU A 19 2.978 -2.835 -6.365 1.00 0.00 O ATOM 0 H GLU A 19 -1.367 -1.841 -5.948 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.810 -4.621 -6.344 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.622 -3.044 -3.760 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.315 -4.446 -4.235 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.539 -2.101 -6.048 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.179 -1.863 -4.434 1.00 0.00 H new ATOM 331 N LEU A 20 -3.353 -3.753 -4.469 1.00 0.00 N ATOM 332 CA LEU A 20 -4.532 -4.263 -3.776 1.00 0.00 C ATOM 333 C LEU A 20 -5.498 -4.930 -4.752 1.00 0.00 C ATOM 334 O LEU A 20 -6.286 -5.790 -4.363 1.00 0.00 O ATOM 335 CB LEU A 20 -5.239 -3.141 -3.008 1.00 0.00 C ATOM 336 CG LEU A 20 -4.963 -3.109 -1.499 1.00 0.00 C ATOM 337 CD1 LEU A 20 -3.537 -2.670 -1.225 1.00 0.00 C ATOM 338 CD2 LEU A 20 -5.944 -2.184 -0.800 1.00 0.00 C ATOM 0 H LEU A 20 -3.326 -2.738 -4.566 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.198 -5.015 -3.061 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.940 -2.184 -3.436 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.314 -3.237 -3.163 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.094 -4.117 -1.105 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.362 -2.654 -0.149 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.845 -3.368 -1.695 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.379 -1.672 -1.633 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.735 -2.173 0.270 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.842 -1.175 -1.200 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.961 -2.539 -0.967 1.00 0.00 H new ATOM 350 N VAL A 21 -5.432 -4.539 -6.019 1.00 0.00 N ATOM 351 CA VAL A 21 -6.299 -5.118 -7.037 1.00 0.00 C ATOM 352 C VAL A 21 -5.745 -6.459 -7.513 1.00 0.00 C ATOM 353 O VAL A 21 -6.498 -7.355 -7.893 1.00 0.00 O ATOM 354 CB VAL A 21 -6.467 -4.172 -8.245 1.00 0.00 C ATOM 355 CG1 VAL A 21 -7.337 -4.812 -9.317 1.00 0.00 C ATOM 356 CG2 VAL A 21 -7.056 -2.840 -7.803 1.00 0.00 C ATOM 0 H VAL A 21 -4.790 -3.826 -6.365 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.277 -5.270 -6.581 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.481 -3.988 -8.673 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -7.441 -4.127 -10.158 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.873 -5.737 -9.658 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -8.321 -5.031 -8.904 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.167 -2.186 -8.668 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.032 -3.007 -7.347 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.392 -2.371 -7.077 1.00 0.00 H new ATOM 366 N ASP A 22 -4.422 -6.585 -7.487 1.00 0.00 N ATOM 367 CA ASP A 22 -3.756 -7.812 -7.914 1.00 0.00 C ATOM 368 C ASP A 22 -3.865 -8.903 -6.849 1.00 0.00 C ATOM 369 O ASP A 22 -3.787 -10.092 -7.158 1.00 0.00 O ATOM 370 CB ASP A 22 -2.283 -7.534 -8.230 1.00 0.00 C ATOM 371 CG ASP A 22 -1.889 -8.014 -9.612 1.00 0.00 C ATOM 372 OD1 ASP A 22 -2.521 -8.967 -10.114 1.00 0.00 O ATOM 373 OD2 ASP A 22 -0.945 -7.437 -10.194 1.00 0.00 O ATOM 0 H ASP A 22 -3.788 -5.850 -7.174 1.00 0.00 H new ATOM 0 HA ASP A 22 -4.256 -8.167 -8.815 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.093 -6.463 -8.152 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.656 -8.024 -7.485 1.00 0.00 H new ATOM 378 N ALA A 23 -4.046 -8.496 -5.595 1.00 0.00 N ATOM 379 CA ALA A 23 -4.163 -9.451 -4.491 1.00 0.00 C ATOM 380 C ALA A 23 -5.324 -9.082 -3.569 1.00 0.00 C ATOM 381 O ALA A 23 -5.731 -7.924 -3.509 1.00 0.00 O ATOM 382 CB ALA A 23 -2.855 -9.531 -3.705 1.00 0.00 C ATOM 0 H ALA A 23 -4.115 -7.517 -5.317 1.00 0.00 H new ATOM 0 HA ALA A 23 -4.368 -10.433 -4.916 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.964 -10.246 -2.889 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.052 -9.855 -4.367 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -2.615 -8.549 -3.297 1.00 0.00 H new ATOM 388 N GLY A 24 -5.862 -10.072 -2.856 1.00 0.00 N ATOM 389 CA GLY A 24 -6.975 -9.816 -1.958 1.00 0.00 C ATOM 390 C GLY A 24 -6.661 -8.753 -0.917 1.00 0.00 C ATOM 391 O GLY A 24 -7.410 -7.786 -0.773 1.00 0.00 O ATOM 0 H GLY A 24 -5.547 -11.042 -2.885 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.841 -9.502 -2.541 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.249 -10.742 -1.453 1.00 0.00 H new ATOM 395 N THR A 25 -5.547 -8.924 -0.196 1.00 0.00 N ATOM 396 CA THR A 25 -5.125 -7.969 0.832 1.00 0.00 C ATOM 397 C THR A 25 -6.327 -7.364 1.585 1.00 0.00 C ATOM 398 O THR A 25 -6.931 -8.030 2.416 1.00 0.00 O ATOM 399 CB THR A 25 -4.253 -6.886 0.192 1.00 0.00 C ATOM 400 OG1 THR A 25 -4.228 -5.712 0.980 1.00 0.00 O ATOM 401 CG2 THR A 25 -4.704 -6.492 -1.188 1.00 0.00 C ATOM 0 H THR A 25 -4.919 -9.720 -0.308 1.00 0.00 H new ATOM 0 HA THR A 25 -4.536 -8.500 1.580 1.00 0.00 H new ATOM 0 HB THR A 25 -3.261 -7.334 0.124 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.851 -5.917 1.861 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.041 -5.721 -1.581 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.676 -7.363 -1.843 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.722 -6.106 -1.142 1.00 0.00 H new ATOM 409 N ALA A 26 -6.673 -6.105 1.289 1.00 0.00 N ATOM 410 CA ALA A 26 -7.801 -5.444 1.947 1.00 0.00 C ATOM 411 C ALA A 26 -7.948 -3.997 1.475 1.00 0.00 C ATOM 412 O ALA A 26 -6.992 -3.228 1.492 1.00 0.00 O ATOM 413 CB ALA A 26 -7.640 -5.488 3.456 1.00 0.00 C ATOM 0 H ALA A 26 -6.189 -5.528 0.601 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.707 -5.985 1.673 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.488 -4.992 3.927 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -7.597 -6.526 3.787 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.719 -4.978 3.739 1.00 0.00 H new ATOM 419 N GLU A 27 -9.154 -3.638 1.050 1.00 0.00 N ATOM 420 CA GLU A 27 -9.433 -2.285 0.563 1.00 0.00 C ATOM 421 C GLU A 27 -9.084 -1.219 1.603 1.00 0.00 C ATOM 422 O GLU A 27 -8.664 -0.111 1.258 1.00 0.00 O ATOM 423 CB GLU A 27 -10.907 -2.157 0.172 1.00 0.00 C ATOM 424 CG GLU A 27 -11.861 -2.828 1.148 1.00 0.00 C ATOM 425 CD GLU A 27 -13.258 -2.242 1.092 1.00 0.00 C ATOM 426 OE1 GLU A 27 -13.883 -2.298 0.013 1.00 0.00 O ATOM 427 OE2 GLU A 27 -13.727 -1.727 2.129 1.00 0.00 O ATOM 0 H GLU A 27 -9.959 -4.264 1.031 1.00 0.00 H new ATOM 0 HA GLU A 27 -8.804 -2.120 -0.312 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -11.163 -1.100 0.097 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -11.050 -2.591 -0.818 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.909 -3.895 0.928 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -11.469 -2.728 2.160 1.00 0.00 H new ATOM 434 N LYS A 28 -9.276 -1.556 2.873 1.00 0.00 N ATOM 435 CA LYS A 28 -9.003 -0.626 3.973 1.00 0.00 C ATOM 436 C LYS A 28 -7.649 0.074 3.828 1.00 0.00 C ATOM 437 O LYS A 28 -7.436 1.138 4.408 1.00 0.00 O ATOM 438 CB LYS A 28 -9.051 -1.351 5.318 1.00 0.00 C ATOM 439 CG LYS A 28 -10.266 -2.254 5.493 1.00 0.00 C ATOM 440 CD LYS A 28 -11.565 -1.474 5.318 1.00 0.00 C ATOM 441 CE LYS A 28 -12.368 -1.445 6.611 1.00 0.00 C ATOM 442 NZ LYS A 28 -12.129 -0.195 7.384 1.00 0.00 N ATOM 0 H LYS A 28 -9.621 -2.468 3.172 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.782 0.135 3.932 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.147 -1.950 5.429 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.043 -0.611 6.118 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.226 -3.066 4.767 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.243 -2.710 6.483 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.341 -0.455 5.003 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -12.161 -1.928 4.527 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.430 -1.532 6.381 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.102 -2.307 7.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.694 -0.214 8.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.120 -0.124 7.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.406 0.627 6.810 1.00 0.00 H new ATOM 456 N TYR A 29 -6.730 -0.528 3.080 1.00 0.00 N ATOM 457 CA TYR A 29 -5.398 0.058 2.906 1.00 0.00 C ATOM 458 C TYR A 29 -5.373 1.158 1.843 1.00 0.00 C ATOM 459 O TYR A 29 -4.921 2.269 2.120 1.00 0.00 O ATOM 460 CB TYR A 29 -4.359 -1.020 2.581 1.00 0.00 C ATOM 461 CG TYR A 29 -4.448 -2.224 3.493 1.00 0.00 C ATOM 462 CD1 TYR A 29 -4.245 -2.094 4.862 1.00 0.00 C ATOM 463 CD2 TYR A 29 -4.745 -3.482 2.991 1.00 0.00 C ATOM 464 CE1 TYR A 29 -4.330 -3.184 5.698 1.00 0.00 C ATOM 465 CE2 TYR A 29 -4.835 -4.578 3.824 1.00 0.00 C ATOM 466 CZ TYR A 29 -4.627 -4.426 5.178 1.00 0.00 C ATOM 467 OH TYR A 29 -4.717 -5.516 6.010 1.00 0.00 O ATOM 0 H TYR A 29 -6.876 -1.410 2.589 1.00 0.00 H new ATOM 0 HA TYR A 29 -5.139 0.522 3.858 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.490 -1.343 1.548 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.361 -0.588 2.655 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.017 -1.123 5.276 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -4.909 -3.606 1.931 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.164 -3.067 6.759 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -5.067 -5.551 3.417 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.934 -6.313 5.483 1.00 0.00 H new ATOM 477 N PHE A 30 -5.840 0.864 0.628 1.00 0.00 N ATOM 478 CA PHE A 30 -5.828 1.874 -0.431 1.00 0.00 C ATOM 479 C PHE A 30 -6.600 3.120 -0.012 1.00 0.00 C ATOM 480 O PHE A 30 -6.349 4.213 -0.519 1.00 0.00 O ATOM 481 CB PHE A 30 -6.361 1.327 -1.768 1.00 0.00 C ATOM 482 CG PHE A 30 -7.817 0.934 -1.782 1.00 0.00 C ATOM 483 CD1 PHE A 30 -8.815 1.840 -1.443 1.00 0.00 C ATOM 484 CD2 PHE A 30 -8.187 -0.348 -2.159 1.00 0.00 C ATOM 485 CE1 PHE A 30 -10.147 1.470 -1.476 1.00 0.00 C ATOM 486 CE2 PHE A 30 -9.518 -0.721 -2.191 1.00 0.00 C ATOM 487 CZ PHE A 30 -10.498 0.189 -1.849 1.00 0.00 C ATOM 0 H PHE A 30 -6.222 -0.042 0.357 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.785 2.150 -0.589 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -6.200 2.082 -2.538 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.766 0.457 -2.046 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.547 2.845 -1.150 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -7.426 -1.064 -2.431 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -10.913 2.184 -1.210 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -9.791 -1.724 -2.484 1.00 0.00 H new ATOM 0 HZ PHE A 30 -11.538 -0.101 -1.873 1.00 0.00 H new ATOM 497 N LYS A 31 -7.532 2.957 0.924 1.00 0.00 N ATOM 498 CA LYS A 31 -8.321 4.086 1.407 1.00 0.00 C ATOM 499 C LYS A 31 -7.572 4.822 2.508 1.00 0.00 C ATOM 500 O LYS A 31 -7.698 6.038 2.658 1.00 0.00 O ATOM 501 CB LYS A 31 -9.679 3.615 1.929 1.00 0.00 C ATOM 502 CG LYS A 31 -9.579 2.564 3.021 1.00 0.00 C ATOM 503 CD LYS A 31 -10.788 2.602 3.944 1.00 0.00 C ATOM 504 CE LYS A 31 -10.458 3.273 5.269 1.00 0.00 C ATOM 505 NZ LYS A 31 -11.572 4.138 5.745 1.00 0.00 N ATOM 0 H LYS A 31 -7.758 2.063 1.359 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.486 4.766 0.571 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -10.229 4.474 2.312 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -10.258 3.210 1.099 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -9.496 1.575 2.569 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.671 2.727 3.602 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -11.602 3.138 3.457 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -11.139 1.587 4.127 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -10.244 2.511 6.019 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -9.555 3.873 5.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -11.308 4.577 6.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -11.760 4.881 5.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -12.428 3.561 5.876 1.00 0.00 H new ATOM 519 N LEU A 32 -6.791 4.072 3.276 1.00 0.00 N ATOM 520 CA LEU A 32 -6.011 4.640 4.365 1.00 0.00 C ATOM 521 C LEU A 32 -4.815 5.418 3.826 1.00 0.00 C ATOM 522 O LEU A 32 -4.350 6.371 4.450 1.00 0.00 O ATOM 523 CB LEU A 32 -5.537 3.529 5.303 1.00 0.00 C ATOM 524 CG LEU A 32 -6.059 3.627 6.738 1.00 0.00 C ATOM 525 CD1 LEU A 32 -5.799 2.332 7.490 1.00 0.00 C ATOM 526 CD2 LEU A 32 -5.416 4.802 7.458 1.00 0.00 C ATOM 0 H LEU A 32 -6.682 3.064 3.163 1.00 0.00 H new ATOM 0 HA LEU A 32 -6.646 5.330 4.921 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.841 2.569 4.887 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.447 3.535 5.328 1.00 0.00 H new ATOM 0 HG LEU A 32 -7.136 3.792 6.703 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.177 2.421 8.509 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.306 1.510 6.985 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.727 2.136 7.517 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.798 4.857 8.477 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.335 4.666 7.483 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.653 5.726 6.931 1.00 0.00 H new ATOM 538 N ILE A 33 -4.316 4.999 2.667 1.00 0.00 N ATOM 539 CA ILE A 33 -3.169 5.656 2.053 1.00 0.00 C ATOM 540 C ILE A 33 -3.592 6.856 1.207 1.00 0.00 C ATOM 541 O ILE A 33 -2.984 7.923 1.286 1.00 0.00 O ATOM 542 CB ILE A 33 -2.341 4.682 1.188 1.00 0.00 C ATOM 543 CG1 ILE A 33 -3.234 3.926 0.203 1.00 0.00 C ATOM 544 CG2 ILE A 33 -1.577 3.710 2.072 1.00 0.00 C ATOM 545 CD1 ILE A 33 -2.908 4.222 -1.243 1.00 0.00 C ATOM 0 H ILE A 33 -4.687 4.211 2.137 1.00 0.00 H new ATOM 0 HA ILE A 33 -2.544 6.007 2.874 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.624 5.265 0.610 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.134 2.855 0.380 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.275 4.184 0.394 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.998 3.029 1.448 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.904 4.265 2.726 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.281 3.138 2.677 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.577 3.655 -1.890 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.036 5.288 -1.434 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.876 3.937 -1.449 1.00 0.00 H new ATOM 557 N ALA A 34 -4.641 6.685 0.404 1.00 0.00 N ATOM 558 CA ALA A 34 -5.135 7.764 -0.442 1.00 0.00 C ATOM 559 C ALA A 34 -5.463 9.000 0.388 1.00 0.00 C ATOM 560 O ALA A 34 -5.443 10.124 -0.117 1.00 0.00 O ATOM 561 CB ALA A 34 -6.360 7.305 -1.218 1.00 0.00 C ATOM 0 H ALA A 34 -5.162 5.812 0.323 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.350 8.030 -1.150 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.719 8.120 -1.846 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.096 6.453 -1.845 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.144 7.012 -0.520 1.00 0.00 H new ATOM 567 N ASN A 35 -5.759 8.784 1.665 1.00 0.00 N ATOM 568 CA ASN A 35 -6.086 9.876 2.572 1.00 0.00 C ATOM 569 C ASN A 35 -4.816 10.567 3.075 1.00 0.00 C ATOM 570 O ASN A 35 -4.861 11.707 3.537 1.00 0.00 O ATOM 571 CB ASN A 35 -6.917 9.346 3.748 1.00 0.00 C ATOM 572 CG ASN A 35 -7.075 10.361 4.867 1.00 0.00 C ATOM 573 OD1 ASN A 35 -6.096 10.776 5.488 1.00 0.00 O ATOM 574 ND2 ASN A 35 -8.312 10.764 5.128 1.00 0.00 N ATOM 0 H ASN A 35 -5.779 7.860 2.096 1.00 0.00 H new ATOM 0 HA ASN A 35 -6.675 10.615 2.029 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -7.903 9.055 3.387 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -6.444 8.447 4.144 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -8.481 11.444 5.869 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -9.094 10.393 4.588 1.00 0.00 H new ATOM 581 N ALA A 36 -3.684 9.872 2.979 1.00 0.00 N ATOM 582 CA ALA A 36 -2.406 10.422 3.420 1.00 0.00 C ATOM 583 C ALA A 36 -1.910 11.498 2.462 1.00 0.00 C ATOM 584 O ALA A 36 -1.513 11.200 1.335 1.00 0.00 O ATOM 585 CB ALA A 36 -1.368 9.321 3.541 1.00 0.00 C ATOM 0 H ALA A 36 -3.627 8.927 2.600 1.00 0.00 H new ATOM 0 HA ALA A 36 -2.560 10.877 4.398 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -0.421 9.748 3.871 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.705 8.582 4.267 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -1.232 8.841 2.572 1.00 0.00 H new ATOM 591 N LYS A 37 -1.928 12.744 2.913 1.00 0.00 N ATOM 592 CA LYS A 37 -1.471 13.857 2.091 1.00 0.00 C ATOM 593 C LYS A 37 -0.011 13.674 1.686 1.00 0.00 C ATOM 594 O LYS A 37 0.447 14.259 0.704 1.00 0.00 O ATOM 595 CB LYS A 37 -1.644 15.182 2.843 1.00 0.00 C ATOM 596 CG LYS A 37 -2.917 15.925 2.475 1.00 0.00 C ATOM 597 CD LYS A 37 -3.067 17.202 3.276 1.00 0.00 C ATOM 598 CE LYS A 37 -4.526 17.523 3.557 1.00 0.00 C ATOM 599 NZ LYS A 37 -5.191 18.155 2.384 1.00 0.00 N ATOM 0 H LYS A 37 -2.254 13.010 3.842 1.00 0.00 H new ATOM 0 HA LYS A 37 -2.079 13.879 1.186 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -1.645 14.985 3.915 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.786 15.822 2.637 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -2.907 16.161 1.411 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -3.779 15.281 2.650 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -2.528 17.106 4.218 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -2.611 18.029 2.731 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -5.054 16.608 3.824 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -4.592 18.191 4.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -6.184 18.358 2.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.703 19.042 2.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -5.151 17.507 1.571 1.00 0.00 H new ATOM 613 N THR A 38 0.711 12.846 2.436 1.00 0.00 N ATOM 614 CA THR A 38 2.114 12.581 2.146 1.00 0.00 C ATOM 615 C THR A 38 2.264 11.329 1.300 1.00 0.00 C ATOM 616 O THR A 38 1.559 10.341 1.509 1.00 0.00 O ATOM 617 CB THR A 38 2.909 12.429 3.443 1.00 0.00 C ATOM 618 OG1 THR A 38 2.243 11.571 4.350 1.00 0.00 O ATOM 619 CG2 THR A 38 3.143 13.745 4.158 1.00 0.00 C ATOM 0 H THR A 38 0.347 12.348 3.248 1.00 0.00 H new ATOM 0 HA THR A 38 2.507 13.429 1.586 1.00 0.00 H new ATOM 0 HB THR A 38 3.870 12.014 3.139 1.00 0.00 H new ATOM 0 HG1 THR A 38 2.772 11.489 5.171 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.712 13.567 5.070 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.701 14.418 3.507 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.184 14.197 4.411 1.00 0.00 H new ATOM 627 N VAL A 39 3.180 11.373 0.340 1.00 0.00 N ATOM 628 CA VAL A 39 3.415 10.236 -0.543 1.00 0.00 C ATOM 629 C VAL A 39 4.158 9.116 0.179 1.00 0.00 C ATOM 630 O VAL A 39 3.834 7.940 0.016 1.00 0.00 O ATOM 631 CB VAL A 39 4.217 10.649 -1.792 1.00 0.00 C ATOM 632 CG1 VAL A 39 3.435 11.655 -2.622 1.00 0.00 C ATOM 633 CG2 VAL A 39 5.574 11.215 -1.396 1.00 0.00 C ATOM 0 H VAL A 39 3.772 12.182 0.153 1.00 0.00 H new ATOM 0 HA VAL A 39 2.435 9.873 -0.853 1.00 0.00 H new ATOM 0 HB VAL A 39 4.384 9.761 -2.401 1.00 0.00 H new ATOM 0 HG11 VAL A 39 4.018 11.934 -3.500 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.492 11.210 -2.940 1.00 0.00 H new ATOM 0 HG13 VAL A 39 3.234 12.543 -2.023 1.00 0.00 H new ATOM 0 HG21 VAL A 39 6.125 11.501 -2.292 1.00 0.00 H new ATOM 0 HG22 VAL A 39 5.432 12.091 -0.763 1.00 0.00 H new ATOM 0 HG23 VAL A 39 6.138 10.459 -0.849 1.00 0.00 H new ATOM 643 N GLU A 40 5.156 9.489 0.974 1.00 0.00 N ATOM 644 CA GLU A 40 5.945 8.511 1.717 1.00 0.00 C ATOM 645 C GLU A 40 5.057 7.616 2.583 1.00 0.00 C ATOM 646 O GLU A 40 5.440 6.497 2.920 1.00 0.00 O ATOM 647 CB GLU A 40 7.010 9.204 2.581 1.00 0.00 C ATOM 648 CG GLU A 40 6.487 10.359 3.416 1.00 0.00 C ATOM 649 CD GLU A 40 7.606 11.206 3.995 1.00 0.00 C ATOM 650 OE1 GLU A 40 8.308 11.881 3.211 1.00 0.00 O ATOM 651 OE2 GLU A 40 7.779 11.194 5.229 1.00 0.00 O ATOM 0 H GLU A 40 5.437 10.458 1.120 1.00 0.00 H new ATOM 0 HA GLU A 40 6.450 7.879 0.986 1.00 0.00 H new ATOM 0 HB2 GLU A 40 7.458 8.465 3.245 1.00 0.00 H new ATOM 0 HB3 GLU A 40 7.804 9.572 1.931 1.00 0.00 H new ATOM 0 HG2 GLU A 40 5.841 10.986 2.801 1.00 0.00 H new ATOM 0 HG3 GLU A 40 5.873 9.969 4.228 1.00 0.00 H new ATOM 658 N GLY A 41 3.871 8.111 2.935 1.00 0.00 N ATOM 659 CA GLY A 41 2.957 7.335 3.755 1.00 0.00 C ATOM 660 C GLY A 41 2.223 6.280 2.956 1.00 0.00 C ATOM 661 O GLY A 41 1.950 5.186 3.452 1.00 0.00 O ATOM 0 H GLY A 41 3.529 9.034 2.667 1.00 0.00 H new ATOM 0 HA2 GLY A 41 3.513 6.856 4.561 1.00 0.00 H new ATOM 0 HA3 GLY A 41 2.233 8.004 4.221 1.00 0.00 H new ATOM 665 N VAL A 42 1.900 6.617 1.716 1.00 0.00 N ATOM 666 CA VAL A 42 1.186 5.706 0.834 1.00 0.00 C ATOM 667 C VAL A 42 2.122 4.655 0.242 1.00 0.00 C ATOM 668 O VAL A 42 1.770 3.479 0.154 1.00 0.00 O ATOM 669 CB VAL A 42 0.505 6.478 -0.312 1.00 0.00 C ATOM 670 CG1 VAL A 42 -0.127 5.522 -1.311 1.00 0.00 C ATOM 671 CG2 VAL A 42 -0.529 7.447 0.240 1.00 0.00 C ATOM 0 H VAL A 42 2.123 7.520 1.296 1.00 0.00 H new ATOM 0 HA VAL A 42 0.429 5.204 1.436 1.00 0.00 H new ATOM 0 HB VAL A 42 1.268 7.053 -0.837 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -0.601 6.092 -2.110 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.643 4.876 -1.733 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.876 4.912 -0.807 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.000 7.984 -0.583 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.287 6.893 0.794 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -0.041 8.159 0.906 1.00 0.00 H new ATOM 681 N TRP A 43 3.306 5.088 -0.180 1.00 0.00 N ATOM 682 CA TRP A 43 4.275 4.177 -0.780 1.00 0.00 C ATOM 683 C TRP A 43 4.829 3.196 0.251 1.00 0.00 C ATOM 684 O TRP A 43 5.173 2.063 -0.085 1.00 0.00 O ATOM 685 CB TRP A 43 5.417 4.968 -1.434 1.00 0.00 C ATOM 686 CG TRP A 43 5.031 5.583 -2.750 1.00 0.00 C ATOM 687 CD1 TRP A 43 4.376 6.768 -2.943 1.00 0.00 C ATOM 688 CD2 TRP A 43 5.262 5.039 -4.056 1.00 0.00 C ATOM 689 NE1 TRP A 43 4.202 6.999 -4.285 1.00 0.00 N ATOM 690 CE2 TRP A 43 4.735 5.954 -4.988 1.00 0.00 C ATOM 691 CE3 TRP A 43 5.869 3.872 -4.530 1.00 0.00 C ATOM 692 CZ2 TRP A 43 4.795 5.738 -6.362 1.00 0.00 C ATOM 693 CZ3 TRP A 43 5.925 3.658 -5.897 1.00 0.00 C ATOM 694 CH2 TRP A 43 5.392 4.588 -6.797 1.00 0.00 C ATOM 0 H TRP A 43 3.616 6.058 -0.118 1.00 0.00 H new ATOM 0 HA TRP A 43 3.761 3.599 -1.548 1.00 0.00 H new ATOM 0 HB2 TRP A 43 5.742 5.755 -0.753 1.00 0.00 H new ATOM 0 HB3 TRP A 43 6.269 4.306 -1.585 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.044 7.427 -2.154 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.749 7.817 -4.692 1.00 0.00 H new ATOM 0 HE3 TRP A 43 6.286 3.151 -3.843 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.385 6.453 -7.059 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 6.388 2.758 -6.275 1.00 0.00 H new ATOM 0 HH2 TRP A 43 5.454 4.393 -7.857 1.00 0.00 H new ATOM 705 N THR A 44 4.902 3.624 1.509 1.00 0.00 N ATOM 706 CA THR A 44 5.405 2.753 2.569 1.00 0.00 C ATOM 707 C THR A 44 4.353 1.716 2.940 1.00 0.00 C ATOM 708 O THR A 44 4.630 0.514 2.960 1.00 0.00 O ATOM 709 CB THR A 44 5.812 3.555 3.810 1.00 0.00 C ATOM 710 OG1 THR A 44 6.296 2.692 4.824 1.00 0.00 O ATOM 711 CG2 THR A 44 4.681 4.366 4.405 1.00 0.00 C ATOM 0 H THR A 44 4.624 4.556 1.817 1.00 0.00 H new ATOM 0 HA THR A 44 6.293 2.247 2.191 1.00 0.00 H new ATOM 0 HB THR A 44 6.585 4.242 3.466 1.00 0.00 H new ATOM 0 HG1 THR A 44 6.553 3.221 5.608 1.00 0.00 H new ATOM 0 HG21 THR A 44 5.042 4.907 5.279 1.00 0.00 H new ATOM 0 HG22 THR A 44 4.314 5.077 3.664 1.00 0.00 H new ATOM 0 HG23 THR A 44 3.871 3.699 4.700 1.00 0.00 H new ATOM 719 N LEU A 45 3.137 2.181 3.213 1.00 0.00 N ATOM 720 CA LEU A 45 2.045 1.282 3.557 1.00 0.00 C ATOM 721 C LEU A 45 1.807 0.304 2.414 1.00 0.00 C ATOM 722 O LEU A 45 1.439 -0.850 2.633 1.00 0.00 O ATOM 723 CB LEU A 45 0.768 2.070 3.852 1.00 0.00 C ATOM 724 CG LEU A 45 -0.243 1.351 4.746 1.00 0.00 C ATOM 725 CD1 LEU A 45 0.262 1.280 6.179 1.00 0.00 C ATOM 726 CD2 LEU A 45 -1.598 2.039 4.686 1.00 0.00 C ATOM 0 H LEU A 45 2.886 3.170 3.202 1.00 0.00 H new ATOM 0 HA LEU A 45 2.318 0.727 4.455 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.042 3.013 4.325 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.284 2.316 2.907 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.362 0.333 4.376 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.472 0.765 6.798 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.206 0.735 6.206 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.415 2.289 6.561 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -2.303 1.512 5.329 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.498 3.070 5.026 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.966 2.029 3.660 1.00 0.00 H new ATOM 737 N LYS A 46 2.041 0.778 1.194 1.00 0.00 N ATOM 738 CA LYS A 46 1.876 -0.047 0.006 1.00 0.00 C ATOM 739 C LYS A 46 2.874 -1.196 0.030 1.00 0.00 C ATOM 740 O LYS A 46 2.552 -2.322 -0.350 1.00 0.00 O ATOM 741 CB LYS A 46 2.068 0.795 -1.259 1.00 0.00 C ATOM 742 CG LYS A 46 1.983 -0.010 -2.548 1.00 0.00 C ATOM 743 CD LYS A 46 3.213 0.197 -3.418 1.00 0.00 C ATOM 744 CE LYS A 46 4.316 -0.788 -3.069 1.00 0.00 C ATOM 745 NZ LYS A 46 5.313 -0.199 -2.134 1.00 0.00 N ATOM 0 H LYS A 46 2.346 1.732 1.004 1.00 0.00 H new ATOM 0 HA LYS A 46 0.865 -0.456 -0.001 1.00 0.00 H new ATOM 0 HB2 LYS A 46 1.312 1.580 -1.281 1.00 0.00 H new ATOM 0 HB3 LYS A 46 3.039 1.289 -1.213 1.00 0.00 H new ATOM 0 HG2 LYS A 46 1.878 -1.069 -2.311 1.00 0.00 H new ATOM 0 HG3 LYS A 46 1.091 0.282 -3.102 1.00 0.00 H new ATOM 0 HD2 LYS A 46 2.941 0.083 -4.467 1.00 0.00 H new ATOM 0 HD3 LYS A 46 3.581 1.215 -3.293 1.00 0.00 H new ATOM 0 HE2 LYS A 46 3.878 -1.678 -2.618 1.00 0.00 H new ATOM 0 HE3 LYS A 46 4.819 -1.107 -3.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 5.917 -0.954 -1.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 5.902 0.490 -2.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 4.818 0.279 -1.354 1.00 0.00 H new ATOM 759 N ASP A 47 4.087 -0.906 0.495 1.00 0.00 N ATOM 760 CA ASP A 47 5.126 -1.921 0.586 1.00 0.00 C ATOM 761 C ASP A 47 4.676 -3.040 1.516 1.00 0.00 C ATOM 762 O ASP A 47 4.938 -4.218 1.265 1.00 0.00 O ATOM 763 CB ASP A 47 6.432 -1.309 1.094 1.00 0.00 C ATOM 764 CG ASP A 47 7.648 -2.093 0.648 1.00 0.00 C ATOM 765 OD1 ASP A 47 7.549 -3.334 0.555 1.00 0.00 O ATOM 766 OD2 ASP A 47 8.694 -1.465 0.392 1.00 0.00 O ATOM 0 H ASP A 47 4.371 0.021 0.813 1.00 0.00 H new ATOM 0 HA ASP A 47 5.301 -2.331 -0.409 1.00 0.00 H new ATOM 0 HB2 ASP A 47 6.513 -0.283 0.735 1.00 0.00 H new ATOM 0 HB3 ASP A 47 6.410 -1.265 2.183 1.00 0.00 H new ATOM 771 N GLU A 48 3.980 -2.660 2.584 1.00 0.00 N ATOM 772 CA GLU A 48 3.474 -3.629 3.547 1.00 0.00 C ATOM 773 C GLU A 48 2.465 -4.557 2.881 1.00 0.00 C ATOM 774 O GLU A 48 2.425 -5.755 3.159 1.00 0.00 O ATOM 775 CB GLU A 48 2.826 -2.914 4.735 1.00 0.00 C ATOM 776 CG GLU A 48 2.794 -3.746 5.997 1.00 0.00 C ATOM 777 CD GLU A 48 4.162 -3.901 6.632 1.00 0.00 C ATOM 778 OE1 GLU A 48 4.859 -2.878 6.796 1.00 0.00 O ATOM 779 OE2 GLU A 48 4.537 -5.048 6.967 1.00 0.00 O ATOM 0 H GLU A 48 3.755 -1.690 2.803 1.00 0.00 H new ATOM 0 HA GLU A 48 4.312 -4.223 3.912 1.00 0.00 H new ATOM 0 HB2 GLU A 48 3.369 -1.990 4.933 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.807 -2.634 4.468 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.116 -3.284 6.714 1.00 0.00 H new ATOM 0 HG3 GLU A 48 2.391 -4.732 5.767 1.00 0.00 H new ATOM 786 N ILE A 49 1.658 -3.991 1.989 1.00 0.00 N ATOM 787 CA ILE A 49 0.652 -4.760 1.266 1.00 0.00 C ATOM 788 C ILE A 49 1.289 -5.541 0.119 1.00 0.00 C ATOM 789 O ILE A 49 0.790 -6.590 -0.286 1.00 0.00 O ATOM 790 CB ILE A 49 -0.450 -3.848 0.692 1.00 0.00 C ATOM 791 CG1 ILE A 49 -0.946 -2.866 1.758 1.00 0.00 C ATOM 792 CG2 ILE A 49 -1.601 -4.682 0.152 1.00 0.00 C ATOM 793 CD1 ILE A 49 -1.364 -3.528 3.053 1.00 0.00 C ATOM 0 H ILE A 49 1.682 -3.000 1.749 1.00 0.00 H new ATOM 0 HA ILE A 49 0.206 -5.452 1.981 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.028 -3.272 -0.131 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -0.157 -2.144 1.968 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.792 -2.307 1.358 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.371 -4.023 -0.250 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.236 -5.337 -0.639 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.023 -5.284 0.957 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -1.703 -2.768 3.757 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -2.175 -4.229 2.858 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.515 -4.064 3.478 1.00 0.00 H new