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=0.0014) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0727) USER MOD Single : A 25 THR OG1 : rot 90:sc= -2.52 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= -0.647 K(o=-0.65,f=-1.8!) 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 -85:sc= 0.49 USER MOD Single : A 46 LYS NZ :NH3+ 167:sc= -0.738 (180deg=-0.835) USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 0.025 12.820 -4.223 1.00 0.00 N ATOM 146 CA LEU A 9 -0.216 11.582 -3.494 1.00 0.00 C ATOM 147 C LEU A 9 -0.915 10.554 -4.381 1.00 0.00 C ATOM 148 O LEU A 9 -0.714 9.351 -4.225 1.00 0.00 O ATOM 149 CB LEU A 9 -1.044 11.854 -2.240 1.00 0.00 C ATOM 150 CG LEU A 9 -2.318 12.665 -2.466 1.00 0.00 C ATOM 151 CD1 LEU A 9 -3.414 12.177 -1.538 1.00 0.00 C ATOM 152 CD2 LEU A 9 -2.054 14.150 -2.251 1.00 0.00 C ATOM 0 HA LEU A 9 0.748 11.172 -3.193 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.315 10.900 -1.789 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.420 12.381 -1.519 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.644 12.526 -3.497 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.319 12.761 -1.706 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.618 11.125 -1.738 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.093 12.294 -0.503 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.974 14.711 -2.417 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.708 14.314 -1.231 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.291 14.489 -2.952 1.00 0.00 H new ATOM 164 N LYS A 10 -1.733 11.042 -5.313 1.00 0.00 N ATOM 165 CA LYS A 10 -2.464 10.175 -6.236 1.00 0.00 C ATOM 166 C LYS A 10 -1.574 9.050 -6.758 1.00 0.00 C ATOM 167 O LYS A 10 -1.933 7.877 -6.682 1.00 0.00 O ATOM 168 CB LYS A 10 -3.011 10.992 -7.408 1.00 0.00 C ATOM 169 CG LYS A 10 -4.069 12.006 -7.003 1.00 0.00 C ATOM 170 CD LYS A 10 -3.597 13.433 -7.233 1.00 0.00 C ATOM 171 CE LYS A 10 -4.276 14.404 -6.282 1.00 0.00 C ATOM 172 NZ LYS A 10 -5.723 14.566 -6.594 1.00 0.00 N ATOM 0 H LYS A 10 -1.906 12.038 -5.449 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.295 9.728 -5.690 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.186 11.514 -7.892 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.435 10.312 -8.147 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.981 11.828 -7.573 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.319 11.870 -5.951 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.517 13.486 -7.099 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.805 13.725 -8.262 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.163 14.048 -5.258 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.781 15.374 -6.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.150 15.236 -5.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.831 14.930 -7.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.200 13.645 -6.515 1.00 0.00 H new ATOM 186 N GLN A 11 -0.404 9.412 -7.280 1.00 0.00 N ATOM 187 CA GLN A 11 0.535 8.421 -7.801 1.00 0.00 C ATOM 188 C GLN A 11 0.707 7.277 -6.806 1.00 0.00 C ATOM 189 O GLN A 11 0.864 6.118 -7.190 1.00 0.00 O ATOM 190 CB GLN A 11 1.889 9.074 -8.089 1.00 0.00 C ATOM 191 CG GLN A 11 2.408 9.929 -6.945 1.00 0.00 C ATOM 192 CD GLN A 11 3.878 10.268 -7.092 1.00 0.00 C ATOM 193 OE1 GLN A 11 4.743 9.403 -6.954 1.00 0.00 O ATOM 194 NE2 GLN A 11 4.169 11.533 -7.372 1.00 0.00 N ATOM 0 H GLN A 11 -0.085 10.378 -7.353 1.00 0.00 H new ATOM 0 HA GLN A 11 0.133 8.019 -8.731 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.619 8.295 -8.310 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.802 9.692 -8.983 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.829 10.851 -6.894 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.253 9.403 -6.003 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.420 12.217 -7.478 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.142 11.820 -7.481 1.00 0.00 H new ATOM 203 N ALA A 12 0.659 7.619 -5.524 1.00 0.00 N ATOM 204 CA ALA A 12 0.794 6.635 -4.461 1.00 0.00 C ATOM 205 C ALA A 12 -0.541 5.955 -4.185 1.00 0.00 C ATOM 206 O ALA A 12 -0.591 4.774 -3.842 1.00 0.00 O ATOM 207 CB ALA A 12 1.321 7.295 -3.198 1.00 0.00 C ATOM 0 H ALA A 12 0.527 8.576 -5.196 1.00 0.00 H new ATOM 0 HA ALA A 12 1.506 5.875 -4.783 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.417 6.548 -2.410 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.296 7.738 -3.399 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.628 8.073 -2.878 1.00 0.00 H new ATOM 213 N LYS A 13 -1.627 6.704 -4.347 1.00 0.00 N ATOM 214 CA LYS A 13 -2.959 6.167 -4.128 1.00 0.00 C ATOM 215 C LYS A 13 -3.200 5.001 -5.083 1.00 0.00 C ATOM 216 O LYS A 13 -3.819 4.000 -4.723 1.00 0.00 O ATOM 217 CB LYS A 13 -4.013 7.276 -4.293 1.00 0.00 C ATOM 218 CG LYS A 13 -5.216 6.889 -5.142 1.00 0.00 C ATOM 219 CD LYS A 13 -4.885 6.931 -6.623 1.00 0.00 C ATOM 220 CE LYS A 13 -5.647 8.035 -7.338 1.00 0.00 C ATOM 221 NZ LYS A 13 -6.911 7.535 -7.948 1.00 0.00 N ATOM 0 H LYS A 13 -1.608 7.684 -4.629 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.044 5.791 -3.109 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.364 7.575 -3.305 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.536 8.148 -4.739 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.548 5.887 -4.870 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.044 7.567 -4.933 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.814 7.086 -6.752 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.125 5.970 -7.077 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.876 8.833 -6.632 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.016 8.467 -8.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.400 8.319 -8.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.692 6.791 -8.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.525 7.146 -7.204 1.00 0.00 H new ATOM 235 N GLU A 14 -2.680 5.139 -6.301 1.00 0.00 N ATOM 236 CA GLU A 14 -2.808 4.098 -7.311 1.00 0.00 C ATOM 237 C GLU A 14 -1.813 2.978 -7.028 1.00 0.00 C ATOM 238 O GLU A 14 -2.079 1.810 -7.306 1.00 0.00 O ATOM 239 CB GLU A 14 -2.574 4.675 -8.709 1.00 0.00 C ATOM 240 CG GLU A 14 -2.675 3.640 -9.819 1.00 0.00 C ATOM 241 CD GLU A 14 -4.106 3.391 -10.257 1.00 0.00 C ATOM 242 OE1 GLU A 14 -4.910 4.345 -10.226 1.00 0.00 O ATOM 243 OE2 GLU A 14 -4.420 2.242 -10.628 1.00 0.00 O ATOM 0 H GLU A 14 -2.166 5.964 -6.610 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.819 3.693 -7.272 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -3.302 5.465 -8.893 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -1.587 5.136 -8.742 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.090 3.974 -10.676 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -2.235 2.703 -9.478 1.00 0.00 H new ATOM 250 N GLU A 15 -0.667 3.350 -6.457 1.00 0.00 N ATOM 251 CA GLU A 15 0.371 2.384 -6.114 1.00 0.00 C ATOM 252 C GLU A 15 -0.214 1.247 -5.281 1.00 0.00 C ATOM 253 O GLU A 15 -0.004 0.068 -5.572 1.00 0.00 O ATOM 254 CB GLU A 15 1.485 3.079 -5.331 1.00 0.00 C ATOM 255 CG GLU A 15 2.684 3.452 -6.179 1.00 0.00 C ATOM 256 CD GLU A 15 3.316 2.252 -6.856 1.00 0.00 C ATOM 257 OE1 GLU A 15 3.838 1.373 -6.139 1.00 0.00 O ATOM 258 OE2 GLU A 15 3.290 2.191 -8.103 1.00 0.00 O ATOM 0 H GLU A 15 -0.436 4.316 -6.223 1.00 0.00 H new ATOM 0 HA GLU A 15 0.781 1.968 -7.035 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.084 3.981 -4.868 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.812 2.425 -4.523 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.378 4.173 -6.937 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.428 3.945 -5.553 1.00 0.00 H new ATOM 265 N ALA A 16 -0.959 1.619 -4.245 1.00 0.00 N ATOM 266 CA ALA A 16 -1.586 0.647 -3.363 1.00 0.00 C ATOM 267 C ALA A 16 -2.776 -0.018 -4.040 1.00 0.00 C ATOM 268 O ALA A 16 -2.964 -1.226 -3.930 1.00 0.00 O ATOM 269 CB ALA A 16 -2.019 1.315 -2.068 1.00 0.00 C ATOM 0 H ALA A 16 -1.142 2.591 -3.997 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.853 -0.126 -3.133 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.487 0.577 -1.417 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.148 1.740 -1.569 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.733 2.108 -2.289 1.00 0.00 H new ATOM 275 N ILE A 17 -3.577 0.777 -4.745 1.00 0.00 N ATOM 276 CA ILE A 17 -4.749 0.257 -5.444 1.00 0.00 C ATOM 277 C ILE A 17 -4.359 -0.897 -6.367 1.00 0.00 C ATOM 278 O ILE A 17 -4.991 -1.953 -6.358 1.00 0.00 O ATOM 279 CB ILE A 17 -5.455 1.374 -6.257 1.00 0.00 C ATOM 280 CG1 ILE A 17 -6.359 2.199 -5.340 1.00 0.00 C ATOM 281 CG2 ILE A 17 -6.258 0.807 -7.428 1.00 0.00 C ATOM 282 CD1 ILE A 17 -7.061 3.337 -6.048 1.00 0.00 C ATOM 0 H ILE A 17 -3.436 1.782 -4.847 1.00 0.00 H new ATOM 0 HA ILE A 17 -5.446 -0.114 -4.693 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.682 2.019 -6.675 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -7.107 1.543 -4.894 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.762 2.603 -4.523 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -6.736 1.623 -7.970 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.590 0.267 -8.099 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.021 0.126 -7.050 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -7.685 3.879 -5.337 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.320 4.015 -6.470 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.685 2.938 -6.848 1.00 0.00 H new ATOM 294 N LYS A 18 -3.313 -0.687 -7.158 1.00 0.00 N ATOM 295 CA LYS A 18 -2.839 -1.708 -8.083 1.00 0.00 C ATOM 296 C LYS A 18 -2.357 -2.946 -7.330 1.00 0.00 C ATOM 297 O LYS A 18 -2.676 -4.075 -7.705 1.00 0.00 O ATOM 298 CB LYS A 18 -1.709 -1.151 -8.954 1.00 0.00 C ATOM 299 CG LYS A 18 -2.131 -0.863 -10.386 1.00 0.00 C ATOM 300 CD LYS A 18 -2.088 -2.119 -11.242 1.00 0.00 C ATOM 301 CE LYS A 18 -0.708 -2.337 -11.841 1.00 0.00 C ATOM 302 NZ LYS A 18 -0.431 -1.391 -12.958 1.00 0.00 N ATOM 0 H LYS A 18 -2.778 0.181 -7.177 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.672 -1.998 -8.723 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.333 -0.233 -8.503 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.884 -1.863 -8.963 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.140 -0.451 -10.393 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.474 -0.106 -10.815 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.364 -2.983 -10.637 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.825 -2.041 -12.041 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.048 -2.214 -11.065 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.628 -3.361 -12.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.422 -1.697 -13.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.240 -1.378 -13.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.281 -0.436 -12.575 1.00 0.00 H new ATOM 316 N GLU A 19 -1.584 -2.727 -6.270 1.00 0.00 N ATOM 317 CA GLU A 19 -1.055 -3.824 -5.469 1.00 0.00 C ATOM 318 C GLU A 19 -2.157 -4.512 -4.668 1.00 0.00 C ATOM 319 O GLU A 19 -2.119 -5.726 -4.457 1.00 0.00 O ATOM 320 CB GLU A 19 0.024 -3.301 -4.520 1.00 0.00 C ATOM 321 CG GLU A 19 1.062 -2.430 -5.206 1.00 0.00 C ATOM 322 CD GLU A 19 2.299 -3.207 -5.614 1.00 0.00 C ATOM 323 OE1 GLU A 19 2.303 -3.776 -6.726 1.00 0.00 O ATOM 324 OE2 GLU A 19 3.262 -3.248 -4.820 1.00 0.00 O ATOM 0 H GLU A 19 -1.311 -1.799 -5.947 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.622 -4.558 -6.149 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.450 -2.728 -3.723 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.525 -4.147 -4.050 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.619 -1.970 -6.089 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.351 -1.620 -4.536 1.00 0.00 H new ATOM 331 N LEU A 20 -3.131 -3.731 -4.212 1.00 0.00 N ATOM 332 CA LEU A 20 -4.231 -4.270 -3.422 1.00 0.00 C ATOM 333 C LEU A 20 -5.134 -5.166 -4.263 1.00 0.00 C ATOM 334 O LEU A 20 -5.622 -6.191 -3.788 1.00 0.00 O ATOM 335 CB LEU A 20 -5.050 -3.138 -2.791 1.00 0.00 C ATOM 336 CG LEU A 20 -4.845 -2.931 -1.285 1.00 0.00 C ATOM 337 CD1 LEU A 20 -3.442 -2.423 -0.992 1.00 0.00 C ATOM 338 CD2 LEU A 20 -5.885 -1.963 -0.748 1.00 0.00 C ATOM 0 H LEU A 20 -3.181 -2.725 -4.376 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.798 -4.877 -2.627 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.806 -2.208 -3.304 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.107 -3.334 -2.972 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.965 -3.892 -0.785 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.322 -2.284 0.082 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.711 -3.149 -1.348 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.286 -1.471 -1.500 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.732 -1.822 0.322 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.788 -1.005 -1.258 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.882 -2.367 -0.922 1.00 0.00 H new ATOM 350 N VAL A 21 -5.354 -4.774 -5.509 1.00 0.00 N ATOM 351 CA VAL A 21 -6.198 -5.545 -6.411 1.00 0.00 C ATOM 352 C VAL A 21 -5.480 -6.802 -6.894 1.00 0.00 C ATOM 353 O VAL A 21 -6.110 -7.822 -7.175 1.00 0.00 O ATOM 354 CB VAL A 21 -6.627 -4.707 -7.630 1.00 0.00 C ATOM 355 CG1 VAL A 21 -7.653 -5.459 -8.462 1.00 0.00 C ATOM 356 CG2 VAL A 21 -7.179 -3.358 -7.187 1.00 0.00 C ATOM 0 H VAL A 21 -4.960 -3.927 -5.919 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.086 -5.833 -5.849 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.748 -4.529 -8.250 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -7.944 -4.851 -9.318 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -7.221 -6.396 -8.813 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -8.532 -5.670 -7.852 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.476 -2.781 -8.063 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.045 -3.513 -6.543 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.411 -2.813 -6.637 1.00 0.00 H new ATOM 366 N ASP A 22 -4.159 -6.713 -6.997 1.00 0.00 N ATOM 367 CA ASP A 22 -3.343 -7.833 -7.457 1.00 0.00 C ATOM 368 C ASP A 22 -3.254 -8.945 -6.412 1.00 0.00 C ATOM 369 O ASP A 22 -3.008 -10.102 -6.755 1.00 0.00 O ATOM 370 CB ASP A 22 -1.937 -7.346 -7.815 1.00 0.00 C ATOM 371 CG ASP A 22 -1.350 -8.093 -8.996 1.00 0.00 C ATOM 372 OD1 ASP A 22 -1.018 -9.287 -8.839 1.00 0.00 O ATOM 373 OD2 ASP A 22 -1.221 -7.484 -10.079 1.00 0.00 O ATOM 0 H ASP A 22 -3.627 -5.873 -6.767 1.00 0.00 H new ATOM 0 HA ASP A 22 -3.827 -8.247 -8.342 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.972 -6.281 -8.043 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.283 -7.466 -6.951 1.00 0.00 H new ATOM 378 N ALA A 23 -3.442 -8.600 -5.141 1.00 0.00 N ATOM 379 CA ALA A 23 -3.365 -9.598 -4.071 1.00 0.00 C ATOM 380 C ALA A 23 -4.523 -9.468 -3.082 1.00 0.00 C ATOM 381 O ALA A 23 -5.020 -8.372 -2.831 1.00 0.00 O ATOM 382 CB ALA A 23 -2.029 -9.496 -3.337 1.00 0.00 C ATOM 0 H ALA A 23 -3.646 -7.651 -4.827 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.441 -10.579 -4.539 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.990 -10.245 -2.546 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.214 -9.668 -4.040 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.928 -8.502 -2.901 1.00 0.00 H new ATOM 388 N GLY A 24 -4.944 -10.602 -2.521 1.00 0.00 N ATOM 389 CA GLY A 24 -6.035 -10.601 -1.565 1.00 0.00 C ATOM 390 C GLY A 24 -5.654 -9.944 -0.251 1.00 0.00 C ATOM 391 O GLY A 24 -5.521 -10.608 0.772 1.00 0.00 O ATOM 0 H GLY A 24 -4.546 -11.521 -2.714 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.890 -10.079 -1.994 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.350 -11.627 -1.377 1.00 0.00 H new ATOM 395 N THR A 25 -5.465 -8.631 -0.295 1.00 0.00 N ATOM 396 CA THR A 25 -5.087 -7.860 0.884 1.00 0.00 C ATOM 397 C THR A 25 -6.321 -7.257 1.573 1.00 0.00 C ATOM 398 O THR A 25 -6.991 -7.942 2.343 1.00 0.00 O ATOM 399 CB THR A 25 -4.091 -6.776 0.482 1.00 0.00 C ATOM 400 OG1 THR A 25 -4.091 -5.713 1.414 1.00 0.00 O ATOM 401 CG2 THR A 25 -4.354 -6.187 -0.878 1.00 0.00 C ATOM 0 H THR A 25 -5.568 -8.073 -1.143 1.00 0.00 H new ATOM 0 HA THR A 25 -4.613 -8.525 1.606 1.00 0.00 H new ATOM 0 HB THR A 25 -3.125 -7.281 0.460 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.432 -5.894 2.116 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.606 -5.424 -1.095 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.300 -6.973 -1.631 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.347 -5.737 -0.894 1.00 0.00 H new ATOM 409 N ALA A 26 -6.625 -5.983 1.297 1.00 0.00 N ATOM 410 CA ALA A 26 -7.786 -5.325 1.903 1.00 0.00 C ATOM 411 C ALA A 26 -7.929 -3.889 1.401 1.00 0.00 C ATOM 412 O ALA A 26 -6.991 -3.102 1.474 1.00 0.00 O ATOM 413 CB ALA A 26 -7.684 -5.348 3.421 1.00 0.00 C ATOM 0 H ALA A 26 -6.087 -5.392 0.663 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.677 -5.879 1.606 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.555 -4.855 3.852 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -7.644 -6.381 3.767 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.780 -4.825 3.733 1.00 0.00 H new ATOM 419 N GLU A 27 -9.110 -3.562 0.885 1.00 0.00 N ATOM 420 CA GLU A 27 -9.394 -2.231 0.356 1.00 0.00 C ATOM 421 C GLU A 27 -9.077 -1.122 1.362 1.00 0.00 C ATOM 422 O GLU A 27 -8.667 -0.021 0.982 1.00 0.00 O ATOM 423 CB GLU A 27 -10.863 -2.135 -0.062 1.00 0.00 C ATOM 424 CG GLU A 27 -11.830 -2.661 0.979 1.00 0.00 C ATOM 425 CD GLU A 27 -12.895 -3.563 0.385 1.00 0.00 C ATOM 426 OE1 GLU A 27 -12.601 -4.253 -0.612 1.00 0.00 O ATOM 427 OE2 GLU A 27 -14.026 -3.579 0.919 1.00 0.00 O ATOM 0 H GLU A 27 -9.895 -4.210 0.822 1.00 0.00 H new ATOM 0 HA GLU A 27 -8.747 -2.087 -0.509 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -11.103 -1.093 -0.274 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -11.004 -2.690 -0.989 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.275 -3.212 1.739 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -12.310 -1.821 1.481 1.00 0.00 H new ATOM 434 N LYS A 28 -9.287 -1.410 2.639 1.00 0.00 N ATOM 435 CA LYS A 28 -9.049 -0.432 3.704 1.00 0.00 C ATOM 436 C LYS A 28 -7.665 0.217 3.606 1.00 0.00 C ATOM 437 O LYS A 28 -7.433 1.272 4.194 1.00 0.00 O ATOM 438 CB LYS A 28 -9.208 -1.081 5.080 1.00 0.00 C ATOM 439 CG LYS A 28 -10.417 -2.000 5.194 1.00 0.00 C ATOM 440 CD LYS A 28 -11.688 -1.316 4.715 1.00 0.00 C ATOM 441 CE LYS A 28 -12.929 -1.986 5.279 1.00 0.00 C ATOM 442 NZ LYS A 28 -13.380 -3.122 4.429 1.00 0.00 N ATOM 0 H LYS A 28 -9.623 -2.315 2.969 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.796 0.351 3.576 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.308 -1.652 5.308 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.288 -0.297 5.833 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.245 -2.902 4.607 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.540 -2.313 6.231 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.672 -0.268 5.013 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.725 -1.337 3.626 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.721 -2.346 6.287 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.732 -1.253 5.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.229 -3.553 4.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.603 -2.774 3.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.624 -3.833 4.371 1.00 0.00 H new ATOM 456 N TYR A 29 -6.739 -0.418 2.890 1.00 0.00 N ATOM 457 CA TYR A 29 -5.382 0.125 2.767 1.00 0.00 C ATOM 458 C TYR A 29 -5.273 1.205 1.691 1.00 0.00 C ATOM 459 O TYR A 29 -4.627 2.230 1.913 1.00 0.00 O ATOM 460 CB TYR A 29 -4.360 -0.991 2.519 1.00 0.00 C ATOM 461 CG TYR A 29 -4.479 -2.122 3.514 1.00 0.00 C ATOM 462 CD1 TYR A 29 -4.292 -1.891 4.872 1.00 0.00 C ATOM 463 CD2 TYR A 29 -4.789 -3.412 3.105 1.00 0.00 C ATOM 464 CE1 TYR A 29 -4.405 -2.908 5.786 1.00 0.00 C ATOM 465 CE2 TYR A 29 -4.910 -4.437 4.021 1.00 0.00 C ATOM 466 CZ TYR A 29 -4.717 -4.181 5.359 1.00 0.00 C ATOM 467 OH TYR A 29 -4.839 -5.205 6.276 1.00 0.00 O ATOM 0 H TYR A 29 -6.896 -1.295 2.393 1.00 0.00 H new ATOM 0 HA TYR A 29 -5.154 0.602 3.720 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.494 -1.384 1.511 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.354 -0.574 2.567 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.054 -0.894 5.213 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -4.938 -3.616 2.055 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.250 -2.712 6.837 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -5.155 -5.435 3.689 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.063 -6.037 5.809 1.00 0.00 H new ATOM 477 N PHE A 30 -5.892 0.997 0.528 1.00 0.00 N ATOM 478 CA PHE A 30 -5.818 2.003 -0.531 1.00 0.00 C ATOM 479 C PHE A 30 -6.612 3.248 -0.156 1.00 0.00 C ATOM 480 O PHE A 30 -6.335 4.340 -0.648 1.00 0.00 O ATOM 481 CB PHE A 30 -6.281 1.455 -1.892 1.00 0.00 C ATOM 482 CG PHE A 30 -7.728 1.042 -1.967 1.00 0.00 C ATOM 483 CD1 PHE A 30 -8.749 1.944 -1.706 1.00 0.00 C ATOM 484 CD2 PHE A 30 -8.063 -0.254 -2.323 1.00 0.00 C ATOM 485 CE1 PHE A 30 -10.073 1.559 -1.792 1.00 0.00 C ATOM 486 CE2 PHE A 30 -9.386 -0.644 -2.413 1.00 0.00 C ATOM 487 CZ PHE A 30 -10.391 0.263 -2.145 1.00 0.00 C ATOM 0 H PHE A 30 -6.436 0.165 0.299 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.768 2.276 -0.634 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -6.099 2.215 -2.651 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.662 0.595 -2.147 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.506 2.960 -1.432 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -7.281 -0.969 -2.533 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -10.858 2.271 -1.583 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -9.633 -1.657 -2.693 1.00 0.00 H new ATOM 0 HZ PHE A 30 -11.425 -0.041 -2.211 1.00 0.00 H new ATOM 497 N LYS A 31 -7.594 3.083 0.728 1.00 0.00 N ATOM 498 CA LYS A 31 -8.410 4.209 1.169 1.00 0.00 C ATOM 499 C LYS A 31 -7.693 4.976 2.272 1.00 0.00 C ATOM 500 O LYS A 31 -7.785 6.201 2.358 1.00 0.00 O ATOM 501 CB LYS A 31 -9.770 3.726 1.675 1.00 0.00 C ATOM 502 CG LYS A 31 -10.920 4.041 0.730 1.00 0.00 C ATOM 503 CD LYS A 31 -12.150 4.524 1.483 1.00 0.00 C ATOM 504 CE LYS A 31 -12.706 5.805 0.883 1.00 0.00 C ATOM 505 NZ LYS A 31 -13.788 6.388 1.723 1.00 0.00 N ATOM 0 H LYS A 31 -7.842 2.188 1.149 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.569 4.870 0.317 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.727 2.649 1.834 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -9.971 4.184 2.644 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -10.607 4.804 0.017 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -11.172 3.151 0.154 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -12.917 3.750 1.463 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -11.894 4.693 2.529 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -11.902 6.532 0.771 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -13.092 5.600 -0.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -14.140 7.260 1.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -14.567 5.704 1.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -13.414 6.607 2.668 1.00 0.00 H new ATOM 519 N LEU A 32 -6.978 4.238 3.110 1.00 0.00 N ATOM 520 CA LEU A 32 -6.237 4.827 4.214 1.00 0.00 C ATOM 521 C LEU A 32 -5.028 5.604 3.702 1.00 0.00 C ATOM 522 O LEU A 32 -4.692 6.665 4.227 1.00 0.00 O ATOM 523 CB LEU A 32 -5.785 3.729 5.178 1.00 0.00 C ATOM 524 CG LEU A 32 -6.571 3.657 6.489 1.00 0.00 C ATOM 525 CD1 LEU A 32 -5.999 2.576 7.391 1.00 0.00 C ATOM 526 CD2 LEU A 32 -6.555 5.005 7.192 1.00 0.00 C ATOM 0 H LEU A 32 -6.896 3.223 3.044 1.00 0.00 H new ATOM 0 HA LEU A 32 -6.892 5.522 4.740 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.863 2.767 4.672 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.731 3.882 5.411 1.00 0.00 H new ATOM 0 HG LEU A 32 -7.606 3.402 6.260 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.569 2.538 8.319 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.061 1.611 6.887 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.957 2.803 7.615 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -7.118 4.937 8.123 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -5.526 5.289 7.411 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -7.009 5.757 6.547 1.00 0.00 H new ATOM 538 N ILE A 33 -4.377 5.065 2.676 1.00 0.00 N ATOM 539 CA ILE A 33 -3.205 5.708 2.099 1.00 0.00 C ATOM 540 C ILE A 33 -3.590 6.915 1.247 1.00 0.00 C ATOM 541 O ILE A 33 -2.962 7.969 1.333 1.00 0.00 O ATOM 542 CB ILE A 33 -2.372 4.726 1.253 1.00 0.00 C ATOM 543 CG1 ILE A 33 -3.256 3.979 0.250 1.00 0.00 C ATOM 544 CG2 ILE A 33 -1.642 3.742 2.156 1.00 0.00 C ATOM 545 CD1 ILE A 33 -2.927 4.295 -1.191 1.00 0.00 C ATOM 0 H ILE A 33 -4.641 4.187 2.229 1.00 0.00 H new ATOM 0 HA ILE A 33 -2.596 6.048 2.937 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.635 5.300 0.690 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.151 2.906 0.412 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.300 4.229 0.440 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.057 3.054 1.546 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.978 4.287 2.826 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.368 3.179 2.743 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.591 3.732 -1.848 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.060 5.362 -1.369 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.893 4.019 -1.397 1.00 0.00 H new ATOM 557 N ALA A 34 -4.633 6.766 0.434 1.00 0.00 N ATOM 558 CA ALA A 34 -5.095 7.854 -0.419 1.00 0.00 C ATOM 559 C ALA A 34 -5.405 9.099 0.408 1.00 0.00 C ATOM 560 O ALA A 34 -5.371 10.220 -0.100 1.00 0.00 O ATOM 561 CB ALA A 34 -6.322 7.422 -1.208 1.00 0.00 C ATOM 0 H ALA A 34 -5.172 5.904 0.349 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.297 8.101 -1.120 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.656 8.244 -1.841 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.070 6.564 -1.831 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.120 7.148 -0.518 1.00 0.00 H new ATOM 567 N ASN A 35 -5.704 8.891 1.686 1.00 0.00 N ATOM 568 CA ASN A 35 -6.016 9.991 2.589 1.00 0.00 C ATOM 569 C ASN A 35 -4.736 10.645 3.113 1.00 0.00 C ATOM 570 O ASN A 35 -4.752 11.797 3.542 1.00 0.00 O ATOM 571 CB ASN A 35 -6.883 9.485 3.750 1.00 0.00 C ATOM 572 CG ASN A 35 -6.980 10.478 4.890 1.00 0.00 C ATOM 573 OD1 ASN A 35 -7.028 11.687 4.671 1.00 0.00 O ATOM 574 ND2 ASN A 35 -7.009 9.968 6.115 1.00 0.00 N ATOM 0 H ASN A 35 -5.737 7.968 2.120 1.00 0.00 H new ATOM 0 HA ASN A 35 -6.575 10.747 2.038 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -7.884 9.265 3.380 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -6.469 8.549 4.125 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -7.074 10.586 6.924 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -6.967 8.958 6.248 1.00 0.00 H new ATOM 581 N ALA A 36 -3.628 9.907 3.070 1.00 0.00 N ATOM 582 CA ALA A 36 -2.346 10.427 3.536 1.00 0.00 C ATOM 583 C ALA A 36 -1.942 11.669 2.748 1.00 0.00 C ATOM 584 O ALA A 36 -2.071 11.707 1.525 1.00 0.00 O ATOM 585 CB ALA A 36 -1.267 9.361 3.424 1.00 0.00 C ATOM 0 H ALA A 36 -3.593 8.950 2.718 1.00 0.00 H new ATOM 0 HA ALA A 36 -2.457 10.707 4.584 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -0.318 9.766 3.776 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.542 8.500 4.033 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -1.167 9.053 2.383 1.00 0.00 H new ATOM 591 N LYS A 37 -1.454 12.676 3.453 1.00 0.00 N ATOM 592 CA LYS A 37 -1.032 13.917 2.816 1.00 0.00 C ATOM 593 C LYS A 37 0.335 13.755 2.158 1.00 0.00 C ATOM 594 O LYS A 37 0.651 14.440 1.185 1.00 0.00 O ATOM 595 CB LYS A 37 -0.988 15.050 3.842 1.00 0.00 C ATOM 596 CG LYS A 37 -1.817 16.263 3.445 1.00 0.00 C ATOM 597 CD LYS A 37 -1.830 17.315 4.545 1.00 0.00 C ATOM 598 CE LYS A 37 -2.355 18.643 4.034 1.00 0.00 C ATOM 599 NZ LYS A 37 -2.564 19.624 5.146 1.00 0.00 N ATOM 0 H LYS A 37 -1.339 12.661 4.466 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.758 14.165 2.042 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -1.345 14.675 4.801 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.047 15.359 3.986 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -1.414 16.697 2.530 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -2.838 15.951 3.226 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -2.450 16.971 5.372 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -0.821 17.447 4.936 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -1.652 19.058 3.311 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -3.296 18.484 3.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -2.923 20.519 4.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -3.253 19.240 5.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -1.661 19.796 5.632 1.00 0.00 H new ATOM 613 N THR A 38 1.142 12.845 2.695 1.00 0.00 N ATOM 614 CA THR A 38 2.472 12.598 2.156 1.00 0.00 C ATOM 615 C THR A 38 2.521 11.266 1.414 1.00 0.00 C ATOM 616 O THR A 38 1.960 10.269 1.868 1.00 0.00 O ATOM 617 CB THR A 38 3.513 12.606 3.275 1.00 0.00 C ATOM 618 OG1 THR A 38 3.219 11.611 4.240 1.00 0.00 O ATOM 619 CG2 THR A 38 3.609 13.932 3.992 1.00 0.00 C ATOM 0 H THR A 38 0.898 12.269 3.500 1.00 0.00 H new ATOM 0 HA THR A 38 2.701 13.397 1.451 1.00 0.00 H new ATOM 0 HB THR A 38 4.467 12.409 2.785 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.897 11.631 4.947 1.00 0.00 H new ATOM 0 HG21 THR A 38 4.366 13.869 4.774 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.885 14.711 3.281 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.645 14.174 4.439 1.00 0.00 H new ATOM 627 N VAL A 39 3.192 11.263 0.269 1.00 0.00 N ATOM 628 CA VAL A 39 3.317 10.059 -0.544 1.00 0.00 C ATOM 629 C VAL A 39 4.087 8.968 0.192 1.00 0.00 C ATOM 630 O VAL A 39 3.733 7.790 0.119 1.00 0.00 O ATOM 631 CB VAL A 39 4.025 10.355 -1.880 1.00 0.00 C ATOM 632 CG1 VAL A 39 3.183 11.289 -2.736 1.00 0.00 C ATOM 633 CG2 VAL A 39 5.406 10.944 -1.634 1.00 0.00 C ATOM 0 H VAL A 39 3.659 12.083 -0.119 1.00 0.00 H new ATOM 0 HA VAL A 39 2.304 9.710 -0.744 1.00 0.00 H new ATOM 0 HB VAL A 39 4.147 9.416 -2.421 1.00 0.00 H new ATOM 0 HG11 VAL A 39 3.700 11.486 -3.675 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.219 10.823 -2.943 1.00 0.00 H new ATOM 0 HG13 VAL A 39 3.026 12.227 -2.204 1.00 0.00 H new ATOM 0 HG21 VAL A 39 5.891 11.146 -2.589 1.00 0.00 H new ATOM 0 HG22 VAL A 39 5.311 11.873 -1.071 1.00 0.00 H new ATOM 0 HG23 VAL A 39 6.008 10.235 -1.065 1.00 0.00 H new ATOM 643 N GLU A 40 5.142 9.363 0.897 1.00 0.00 N ATOM 644 CA GLU A 40 5.966 8.416 1.646 1.00 0.00 C ATOM 645 C GLU A 40 5.107 7.505 2.519 1.00 0.00 C ATOM 646 O GLU A 40 5.481 6.368 2.805 1.00 0.00 O ATOM 647 CB GLU A 40 6.978 9.164 2.514 1.00 0.00 C ATOM 648 CG GLU A 40 7.721 10.265 1.773 1.00 0.00 C ATOM 649 CD GLU A 40 7.502 11.634 2.387 1.00 0.00 C ATOM 650 OE1 GLU A 40 8.109 11.916 3.442 1.00 0.00 O ATOM 651 OE2 GLU A 40 6.721 12.423 1.813 1.00 0.00 O ATOM 0 H GLU A 40 5.448 10.333 0.967 1.00 0.00 H new ATOM 0 HA GLU A 40 6.499 7.796 0.926 1.00 0.00 H new ATOM 0 HB2 GLU A 40 6.460 9.599 3.369 1.00 0.00 H new ATOM 0 HB3 GLU A 40 7.702 8.451 2.909 1.00 0.00 H new ATOM 0 HG2 GLU A 40 8.787 10.039 1.769 1.00 0.00 H new ATOM 0 HG3 GLU A 40 7.395 10.281 0.733 1.00 0.00 H new ATOM 658 N GLY A 41 3.951 8.012 2.934 1.00 0.00 N ATOM 659 CA GLY A 41 3.053 7.232 3.764 1.00 0.00 C ATOM 660 C GLY A 41 2.290 6.202 2.961 1.00 0.00 C ATOM 661 O GLY A 41 2.058 5.084 3.422 1.00 0.00 O ATOM 0 H GLY A 41 3.620 8.950 2.710 1.00 0.00 H new ATOM 0 HA2 GLY A 41 3.625 6.732 4.546 1.00 0.00 H new ATOM 0 HA3 GLY A 41 2.348 7.898 4.261 1.00 0.00 H new ATOM 665 N VAL A 42 1.904 6.587 1.753 1.00 0.00 N ATOM 666 CA VAL A 42 1.163 5.706 0.867 1.00 0.00 C ATOM 667 C VAL A 42 2.072 4.647 0.254 1.00 0.00 C ATOM 668 O VAL A 42 1.730 3.464 0.224 1.00 0.00 O ATOM 669 CB VAL A 42 0.490 6.504 -0.265 1.00 0.00 C ATOM 670 CG1 VAL A 42 -0.170 5.570 -1.266 1.00 0.00 C ATOM 671 CG2 VAL A 42 -0.518 7.489 0.303 1.00 0.00 C ATOM 0 H VAL A 42 2.094 7.510 1.364 1.00 0.00 H new ATOM 0 HA VAL A 42 0.399 5.215 1.469 1.00 0.00 H new ATOM 0 HB VAL A 42 1.260 7.069 -0.790 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -0.639 6.156 -2.056 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.582 4.912 -1.700 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.928 4.971 -0.760 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.983 8.044 -0.512 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.284 6.947 0.857 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -0.010 8.184 0.972 1.00 0.00 H new ATOM 681 N TRP A 43 3.224 5.079 -0.245 1.00 0.00 N ATOM 682 CA TRP A 43 4.169 4.160 -0.868 1.00 0.00 C ATOM 683 C TRP A 43 4.681 3.143 0.148 1.00 0.00 C ATOM 684 O TRP A 43 5.005 2.009 -0.205 1.00 0.00 O ATOM 685 CB TRP A 43 5.339 4.933 -1.492 1.00 0.00 C ATOM 686 CG TRP A 43 4.992 5.571 -2.808 1.00 0.00 C ATOM 687 CD1 TRP A 43 4.388 6.783 -3.002 1.00 0.00 C ATOM 688 CD2 TRP A 43 5.217 5.026 -4.115 1.00 0.00 C ATOM 689 NE1 TRP A 43 4.241 7.030 -4.344 1.00 0.00 N ATOM 690 CE2 TRP A 43 4.739 5.968 -5.048 1.00 0.00 C ATOM 691 CE3 TRP A 43 5.781 3.837 -4.589 1.00 0.00 C ATOM 692 CZ2 TRP A 43 4.808 5.757 -6.423 1.00 0.00 C ATOM 693 CZ3 TRP A 43 5.845 3.629 -5.954 1.00 0.00 C ATOM 694 CH2 TRP A 43 5.363 4.585 -6.857 1.00 0.00 C ATOM 0 H TRP A 43 3.525 6.053 -0.231 1.00 0.00 H new ATOM 0 HA TRP A 43 3.650 3.620 -1.660 1.00 0.00 H new ATOM 0 HB2 TRP A 43 5.668 5.705 -0.797 1.00 0.00 H new ATOM 0 HB3 TRP A 43 6.180 4.254 -1.635 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.072 7.449 -2.213 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.828 7.869 -4.750 1.00 0.00 H new ATOM 0 HE3 TRP A 43 6.159 3.095 -3.901 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.437 6.492 -7.121 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 6.274 2.713 -6.331 1.00 0.00 H new ATOM 0 HH2 TRP A 43 5.431 4.393 -7.918 1.00 0.00 H new ATOM 705 N THR A 44 4.737 3.548 1.412 1.00 0.00 N ATOM 706 CA THR A 44 5.193 2.658 2.472 1.00 0.00 C ATOM 707 C THR A 44 4.128 1.611 2.775 1.00 0.00 C ATOM 708 O THR A 44 4.437 0.444 3.023 1.00 0.00 O ATOM 709 CB THR A 44 5.521 3.453 3.737 1.00 0.00 C ATOM 710 OG1 THR A 44 4.522 4.425 3.991 1.00 0.00 O ATOM 711 CG2 THR A 44 6.853 4.169 3.666 1.00 0.00 C ATOM 0 H THR A 44 4.474 4.482 1.726 1.00 0.00 H new ATOM 0 HA THR A 44 6.098 2.155 2.133 1.00 0.00 H new ATOM 0 HB THR A 44 5.567 2.716 4.538 1.00 0.00 H new ATOM 0 HG1 THR A 44 4.718 5.237 3.479 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.024 4.713 4.595 1.00 0.00 H new ATOM 0 HG22 THR A 44 7.650 3.440 3.521 1.00 0.00 H new ATOM 0 HG23 THR A 44 6.845 4.870 2.831 1.00 0.00 H new ATOM 719 N LEU A 45 2.869 2.037 2.741 1.00 0.00 N ATOM 720 CA LEU A 45 1.749 1.142 3.003 1.00 0.00 C ATOM 721 C LEU A 45 1.499 0.228 1.806 1.00 0.00 C ATOM 722 O LEU A 45 1.021 -0.896 1.963 1.00 0.00 O ATOM 723 CB LEU A 45 0.487 1.947 3.323 1.00 0.00 C ATOM 724 CG LEU A 45 0.053 1.913 4.789 1.00 0.00 C ATOM 725 CD1 LEU A 45 0.983 2.760 5.646 1.00 0.00 C ATOM 726 CD2 LEU A 45 -1.386 2.383 4.933 1.00 0.00 C ATOM 0 H LEU A 45 2.599 2.999 2.534 1.00 0.00 H new ATOM 0 HA LEU A 45 2.000 0.524 3.865 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.653 2.985 3.033 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.331 1.571 2.709 1.00 0.00 H new ATOM 0 HG LEU A 45 0.113 0.882 5.138 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.656 2.722 6.685 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.999 2.374 5.571 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.961 3.792 5.296 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.676 2.351 5.983 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.474 3.404 4.563 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.041 1.730 4.356 1.00 0.00 H new ATOM 737 N LYS A 46 1.830 0.713 0.612 1.00 0.00 N ATOM 738 CA LYS A 46 1.642 -0.067 -0.606 1.00 0.00 C ATOM 739 C LYS A 46 2.648 -1.214 -0.662 1.00 0.00 C ATOM 740 O LYS A 46 2.364 -2.277 -1.215 1.00 0.00 O ATOM 741 CB LYS A 46 1.768 0.829 -1.847 1.00 0.00 C ATOM 742 CG LYS A 46 3.189 0.983 -2.371 1.00 0.00 C ATOM 743 CD LYS A 46 3.460 0.043 -3.535 1.00 0.00 C ATOM 744 CE LYS A 46 4.926 0.065 -3.939 1.00 0.00 C ATOM 745 NZ LYS A 46 5.825 -0.190 -2.779 1.00 0.00 N ATOM 0 H LYS A 46 2.229 1.640 0.463 1.00 0.00 H new ATOM 0 HA LYS A 46 0.638 -0.491 -0.595 1.00 0.00 H new ATOM 0 HB2 LYS A 46 1.144 0.419 -2.641 1.00 0.00 H new ATOM 0 HB3 LYS A 46 1.373 1.816 -1.609 1.00 0.00 H new ATOM 0 HG2 LYS A 46 3.351 2.013 -2.689 1.00 0.00 H new ATOM 0 HG3 LYS A 46 3.898 0.782 -1.568 1.00 0.00 H new ATOM 0 HD2 LYS A 46 3.173 -0.972 -3.259 1.00 0.00 H new ATOM 0 HD3 LYS A 46 2.842 0.329 -4.386 1.00 0.00 H new ATOM 0 HE2 LYS A 46 5.102 -0.688 -4.707 1.00 0.00 H new ATOM 0 HE3 LYS A 46 5.167 1.033 -4.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 6.787 -0.385 -3.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 5.841 0.647 -2.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 5.476 -1.010 -2.243 1.00 0.00 H new ATOM 759 N ASP A 47 3.819 -0.994 -0.073 1.00 0.00 N ATOM 760 CA ASP A 47 4.860 -2.013 -0.044 1.00 0.00 C ATOM 761 C ASP A 47 4.521 -3.075 0.994 1.00 0.00 C ATOM 762 O ASP A 47 4.723 -4.270 0.769 1.00 0.00 O ATOM 763 CB ASP A 47 6.216 -1.382 0.274 1.00 0.00 C ATOM 764 CG ASP A 47 7.371 -2.164 -0.321 1.00 0.00 C ATOM 765 OD1 ASP A 47 7.238 -3.396 -0.471 1.00 0.00 O ATOM 766 OD2 ASP A 47 8.408 -1.543 -0.636 1.00 0.00 O ATOM 0 H ASP A 47 4.070 -0.120 0.390 1.00 0.00 H new ATOM 0 HA ASP A 47 4.917 -2.482 -1.026 1.00 0.00 H new ATOM 0 HB2 ASP A 47 6.237 -0.361 -0.108 1.00 0.00 H new ATOM 0 HB3 ASP A 47 6.341 -1.321 1.355 1.00 0.00 H new ATOM 771 N GLU A 48 3.990 -2.628 2.129 1.00 0.00 N ATOM 772 CA GLU A 48 3.606 -3.537 3.202 1.00 0.00 C ATOM 773 C GLU A 48 2.557 -4.527 2.707 1.00 0.00 C ATOM 774 O GLU A 48 2.575 -5.702 3.071 1.00 0.00 O ATOM 775 CB GLU A 48 3.068 -2.750 4.399 1.00 0.00 C ATOM 776 CG GLU A 48 3.781 -3.066 5.705 1.00 0.00 C ATOM 777 CD GLU A 48 4.337 -1.828 6.383 1.00 0.00 C ATOM 778 OE1 GLU A 48 5.122 -1.101 5.738 1.00 0.00 O ATOM 779 OE2 GLU A 48 3.986 -1.586 7.556 1.00 0.00 O ATOM 0 H GLU A 48 3.816 -1.643 2.328 1.00 0.00 H new ATOM 0 HA GLU A 48 4.489 -4.093 3.519 1.00 0.00 H new ATOM 0 HB2 GLU A 48 3.160 -1.684 4.193 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.005 -2.962 4.514 1.00 0.00 H new ATOM 0 HG2 GLU A 48 3.087 -3.565 6.381 1.00 0.00 H new ATOM 0 HG3 GLU A 48 4.594 -3.765 5.510 1.00 0.00 H new ATOM 786 N ILE A 49 1.651 -4.040 1.865 1.00 0.00 N ATOM 787 CA ILE A 49 0.598 -4.877 1.306 1.00 0.00 C ATOM 788 C ILE A 49 1.145 -5.748 0.178 1.00 0.00 C ATOM 789 O ILE A 49 0.644 -6.842 -0.076 1.00 0.00 O ATOM 790 CB ILE A 49 -0.575 -4.028 0.774 1.00 0.00 C ATOM 791 CG1 ILE A 49 -1.653 -4.935 0.165 1.00 0.00 C ATOM 792 CG2 ILE A 49 -0.080 -3.003 -0.237 1.00 0.00 C ATOM 793 CD1 ILE A 49 -1.432 -5.260 -1.299 1.00 0.00 C ATOM 0 H ILE A 49 1.626 -3.069 1.555 1.00 0.00 H new ATOM 0 HA ILE A 49 0.229 -5.514 2.110 1.00 0.00 H new ATOM 0 HB ILE A 49 -1.021 -3.484 1.607 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -1.692 -5.866 0.731 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -2.624 -4.453 0.277 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -0.922 -2.414 -0.600 1.00 0.00 H new ATOM 0 HG22 ILE A 49 0.645 -2.343 0.239 1.00 0.00 H new ATOM 0 HG23 ILE A 49 0.392 -3.517 -1.075 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -2.236 -5.905 -1.654 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -1.424 -4.337 -1.879 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.477 -5.772 -1.418 1.00 0.00 H new