USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=9 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= -0.506 X(o=-0.51,f=-0.093) USER MOD Single : A 13 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0086) USER MOD Single : A 18 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.00996) USER MOD Single : A 25 THR OG1 : rot 37:sc= -1.03! USER MOD Single : A 28 LYS NZ :NH3+ 148:sc= -0.421 (180deg=-1.56!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00922) USER MOD Single : A 35 ASN : amide:sc= -0.042 X(o=-0.042,f=-0.042) 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 -108:sc= 1.01 USER MOD Single : A 46 LYS NZ :NH3+ 177:sc= 0.569 (180deg=0.549) USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 -0.094 12.855 -4.092 1.00 0.00 N ATOM 146 CA LEU A 9 -0.256 11.569 -3.425 1.00 0.00 C ATOM 147 C LEU A 9 -0.946 10.562 -4.339 1.00 0.00 C ATOM 148 O LEU A 9 -0.697 9.360 -4.250 1.00 0.00 O ATOM 149 CB LEU A 9 -1.043 11.732 -2.127 1.00 0.00 C ATOM 150 CG LEU A 9 -2.234 12.683 -2.203 1.00 0.00 C ATOM 151 CD1 LEU A 9 -3.351 12.187 -1.306 1.00 0.00 C ATOM 152 CD2 LEU A 9 -1.818 14.094 -1.810 1.00 0.00 C ATOM 0 HA LEU A 9 0.737 11.188 -3.185 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.401 10.752 -1.813 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.364 12.087 -1.352 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.596 12.710 -3.231 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.197 12.872 -1.366 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.664 11.194 -1.629 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.996 12.138 -0.276 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.681 14.758 -1.870 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.434 14.089 -0.790 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.041 14.446 -2.488 1.00 0.00 H new ATOM 164 N LYS A 10 -1.818 11.062 -5.215 1.00 0.00 N ATOM 165 CA LYS A 10 -2.555 10.217 -6.156 1.00 0.00 C ATOM 166 C LYS A 10 -1.673 9.106 -6.721 1.00 0.00 C ATOM 167 O LYS A 10 -2.034 7.931 -6.673 1.00 0.00 O ATOM 168 CB LYS A 10 -3.117 11.067 -7.298 1.00 0.00 C ATOM 169 CG LYS A 10 -3.991 12.220 -6.828 1.00 0.00 C ATOM 170 CD LYS A 10 -5.101 11.741 -5.906 1.00 0.00 C ATOM 171 CE LYS A 10 -6.410 12.465 -6.180 1.00 0.00 C ATOM 172 NZ LYS A 10 -7.405 11.580 -6.846 1.00 0.00 N ATOM 0 H LYS A 10 -2.033 12.056 -5.293 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.376 9.751 -5.611 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.289 11.466 -7.884 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.699 10.428 -7.962 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.376 12.954 -6.307 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.426 12.723 -7.692 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.244 10.668 -6.035 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.807 11.900 -4.869 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.824 12.835 -5.242 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.219 13.335 -6.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.283 12.111 -7.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.021 11.247 -7.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.607 10.763 -6.235 1.00 0.00 H new ATOM 186 N GLN A 11 -0.507 9.476 -7.248 1.00 0.00 N ATOM 187 CA GLN A 11 0.420 8.495 -7.808 1.00 0.00 C ATOM 188 C GLN A 11 0.613 7.331 -6.841 1.00 0.00 C ATOM 189 O GLN A 11 0.715 6.173 -7.249 1.00 0.00 O ATOM 190 CB GLN A 11 1.769 9.150 -8.117 1.00 0.00 C ATOM 191 CG GLN A 11 2.256 10.090 -7.026 1.00 0.00 C ATOM 192 CD GLN A 11 3.746 10.361 -7.114 1.00 0.00 C ATOM 193 OE1 GLN A 11 4.298 10.511 -8.204 1.00 0.00 O ATOM 194 NE2 GLN A 11 4.405 10.424 -5.963 1.00 0.00 N ATOM 0 H GLN A 11 -0.183 10.442 -7.299 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.005 8.112 -8.736 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.515 8.370 -8.272 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.688 9.704 -9.052 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.714 11.033 -7.095 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.025 9.660 -6.051 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.907 10.294 -5.082 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.409 10.603 -5.959 1.00 0.00 H new ATOM 203 N ALA A 12 0.643 7.653 -5.553 1.00 0.00 N ATOM 204 CA ALA A 12 0.805 6.647 -4.514 1.00 0.00 C ATOM 205 C ALA A 12 -0.520 5.953 -4.226 1.00 0.00 C ATOM 206 O ALA A 12 -0.554 4.772 -3.882 1.00 0.00 O ATOM 207 CB ALA A 12 1.353 7.283 -3.247 1.00 0.00 C ATOM 0 H ALA A 12 0.557 8.607 -5.204 1.00 0.00 H new ATOM 0 HA ALA A 12 1.515 5.899 -4.867 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.469 6.520 -2.478 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.321 7.737 -3.457 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.662 8.049 -2.896 1.00 0.00 H new ATOM 213 N LYS A 13 -1.616 6.689 -4.383 1.00 0.00 N ATOM 214 CA LYS A 13 -2.936 6.132 -4.152 1.00 0.00 C ATOM 215 C LYS A 13 -3.169 4.974 -5.122 1.00 0.00 C ATOM 216 O LYS A 13 -3.769 3.960 -4.765 1.00 0.00 O ATOM 217 CB LYS A 13 -4.007 7.230 -4.278 1.00 0.00 C ATOM 218 CG LYS A 13 -5.243 6.827 -5.067 1.00 0.00 C ATOM 219 CD LYS A 13 -5.014 6.992 -6.557 1.00 0.00 C ATOM 220 CE LYS A 13 -5.996 7.975 -7.172 1.00 0.00 C ATOM 221 NZ LYS A 13 -7.390 7.454 -7.154 1.00 0.00 N ATOM 0 H LYS A 13 -1.612 7.668 -4.668 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.007 5.739 -3.138 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.315 7.534 -3.278 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.559 8.103 -4.753 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.497 5.790 -4.847 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.092 7.436 -4.756 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.995 7.338 -6.732 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.111 6.024 -7.049 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.954 8.918 -6.627 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.701 8.187 -8.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.005 8.090 -7.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.411 6.504 -7.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.729 7.404 -6.172 1.00 0.00 H new ATOM 235 N GLU A 14 -2.659 5.126 -6.344 1.00 0.00 N ATOM 236 CA GLU A 14 -2.780 4.084 -7.357 1.00 0.00 C ATOM 237 C GLU A 14 -1.795 2.961 -7.057 1.00 0.00 C ATOM 238 O GLU A 14 -2.060 1.792 -7.339 1.00 0.00 O ATOM 239 CB GLU A 14 -2.516 4.645 -8.760 1.00 0.00 C ATOM 240 CG GLU A 14 -3.421 5.802 -9.146 1.00 0.00 C ATOM 241 CD GLU A 14 -4.851 5.368 -9.404 1.00 0.00 C ATOM 242 OE1 GLU A 14 -5.351 4.497 -8.660 1.00 0.00 O ATOM 243 OE2 GLU A 14 -5.470 5.896 -10.350 1.00 0.00 O ATOM 0 H GLU A 14 -2.160 5.960 -6.654 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.798 3.696 -7.331 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.479 4.974 -8.819 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -2.638 3.844 -9.489 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.410 6.547 -8.350 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.025 6.284 -10.040 1.00 0.00 H new ATOM 250 N GLU A 15 -0.656 3.328 -6.470 1.00 0.00 N ATOM 251 CA GLU A 15 0.377 2.361 -6.114 1.00 0.00 C ATOM 252 C GLU A 15 -0.212 1.233 -5.271 1.00 0.00 C ATOM 253 O GLU A 15 -0.003 0.051 -5.553 1.00 0.00 O ATOM 254 CB GLU A 15 1.495 3.061 -5.339 1.00 0.00 C ATOM 255 CG GLU A 15 2.694 3.420 -6.196 1.00 0.00 C ATOM 256 CD GLU A 15 3.325 2.208 -6.854 1.00 0.00 C ATOM 257 OE1 GLU A 15 3.408 1.150 -6.196 1.00 0.00 O ATOM 258 OE2 GLU A 15 3.737 2.317 -8.028 1.00 0.00 O ATOM 0 H GLU A 15 -0.427 4.293 -6.231 1.00 0.00 H new ATOM 0 HA GLU A 15 0.785 1.933 -7.030 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.098 3.969 -4.885 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.821 2.414 -4.525 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.387 4.128 -6.966 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.439 3.923 -5.579 1.00 0.00 H new ATOM 265 N ALA A 16 -0.959 1.612 -4.239 1.00 0.00 N ATOM 266 CA ALA A 16 -1.589 0.643 -3.353 1.00 0.00 C ATOM 267 C ALA A 16 -2.769 -0.034 -4.037 1.00 0.00 C ATOM 268 O ALA A 16 -2.951 -1.247 -3.925 1.00 0.00 O ATOM 269 CB ALA A 16 -2.040 1.318 -2.069 1.00 0.00 C ATOM 0 H ALA A 16 -1.142 2.586 -3.996 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.853 -0.123 -3.108 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.509 0.582 -1.416 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.177 1.753 -1.564 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.758 2.104 -2.304 1.00 0.00 H new ATOM 275 N ILE A 17 -3.567 0.755 -4.748 1.00 0.00 N ATOM 276 CA ILE A 17 -4.729 0.228 -5.454 1.00 0.00 C ATOM 277 C ILE A 17 -4.316 -0.891 -6.408 1.00 0.00 C ATOM 278 O ILE A 17 -4.937 -1.949 -6.429 1.00 0.00 O ATOM 279 CB ILE A 17 -5.470 1.349 -6.228 1.00 0.00 C ATOM 280 CG1 ILE A 17 -6.469 2.049 -5.306 1.00 0.00 C ATOM 281 CG2 ILE A 17 -6.184 0.812 -7.469 1.00 0.00 C ATOM 282 CD1 ILE A 17 -7.217 3.184 -5.972 1.00 0.00 C ATOM 0 H ILE A 17 -3.431 1.761 -4.851 1.00 0.00 H new ATOM 0 HA ILE A 17 -5.414 -0.181 -4.711 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.722 2.066 -6.566 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -7.188 1.316 -4.941 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.938 2.436 -4.436 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -6.690 1.631 -7.981 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.455 0.359 -8.141 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -6.917 0.062 -7.171 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -7.907 3.633 -5.258 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.507 3.937 -6.313 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.776 2.800 -6.825 1.00 0.00 H new ATOM 294 N LYS A 18 -3.261 -0.655 -7.183 1.00 0.00 N ATOM 295 CA LYS A 18 -2.773 -1.656 -8.124 1.00 0.00 C ATOM 296 C LYS A 18 -2.347 -2.918 -7.384 1.00 0.00 C ATOM 297 O LYS A 18 -2.774 -4.026 -7.714 1.00 0.00 O ATOM 298 CB LYS A 18 -1.596 -1.101 -8.930 1.00 0.00 C ATOM 299 CG LYS A 18 -2.003 -0.065 -9.966 1.00 0.00 C ATOM 300 CD LYS A 18 -2.168 -0.688 -11.342 1.00 0.00 C ATOM 301 CE LYS A 18 -3.633 -0.909 -11.682 1.00 0.00 C ATOM 302 NZ LYS A 18 -4.324 0.365 -12.025 1.00 0.00 N ATOM 0 H LYS A 18 -2.731 0.216 -7.178 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.583 -1.907 -8.810 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.876 -0.654 -8.245 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.089 -1.925 -9.432 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.939 0.405 -9.664 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.250 0.722 -10.010 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.713 -0.041 -12.092 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.638 -1.640 -11.378 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.710 -1.601 -12.521 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.135 -1.377 -10.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.343 0.269 -11.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.937 1.137 -11.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.176 0.580 -13.032 1.00 0.00 H new ATOM 316 N GLU A 19 -1.509 -2.735 -6.371 1.00 0.00 N ATOM 317 CA GLU A 19 -1.028 -3.848 -5.567 1.00 0.00 C ATOM 318 C GLU A 19 -2.193 -4.553 -4.884 1.00 0.00 C ATOM 319 O GLU A 19 -2.221 -5.783 -4.775 1.00 0.00 O ATOM 320 CB GLU A 19 -0.042 -3.339 -4.516 1.00 0.00 C ATOM 321 CG GLU A 19 1.047 -2.448 -5.091 1.00 0.00 C ATOM 322 CD GLU A 19 2.331 -3.204 -5.375 1.00 0.00 C ATOM 323 OE1 GLU A 19 2.260 -4.275 -6.013 1.00 0.00 O ATOM 324 OE2 GLU A 19 3.406 -2.724 -4.959 1.00 0.00 O ATOM 0 H GLU A 19 -1.149 -1.824 -6.088 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.524 -4.560 -6.221 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.589 -2.785 -3.753 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.421 -4.192 -4.020 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.688 -1.991 -6.013 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.254 -1.637 -4.393 1.00 0.00 H new ATOM 331 N LEU A 20 -3.152 -3.759 -4.423 1.00 0.00 N ATOM 332 CA LEU A 20 -4.319 -4.294 -3.743 1.00 0.00 C ATOM 333 C LEU A 20 -5.108 -5.235 -4.648 1.00 0.00 C ATOM 334 O LEU A 20 -5.806 -6.127 -4.169 1.00 0.00 O ATOM 335 CB LEU A 20 -5.217 -3.158 -3.241 1.00 0.00 C ATOM 336 CG LEU A 20 -5.166 -2.921 -1.730 1.00 0.00 C ATOM 337 CD1 LEU A 20 -3.800 -2.412 -1.311 1.00 0.00 C ATOM 338 CD2 LEU A 20 -6.251 -1.947 -1.302 1.00 0.00 C ATOM 0 H LEU A 20 -3.142 -2.743 -4.509 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.969 -4.869 -2.886 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.932 -2.237 -3.749 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.247 -3.374 -3.526 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.344 -3.874 -1.232 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.787 -2.251 -0.233 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -3.040 -3.147 -1.577 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.590 -1.472 -1.821 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.197 -1.793 -0.224 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.107 -0.995 -1.813 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -7.228 -2.354 -1.562 1.00 0.00 H new ATOM 350 N VAL A 21 -4.989 -5.043 -5.959 1.00 0.00 N ATOM 351 CA VAL A 21 -5.689 -5.897 -6.913 1.00 0.00 C ATOM 352 C VAL A 21 -4.917 -7.193 -7.126 1.00 0.00 C ATOM 353 O VAL A 21 -5.502 -8.244 -7.390 1.00 0.00 O ATOM 354 CB VAL A 21 -5.903 -5.211 -8.282 1.00 0.00 C ATOM 355 CG1 VAL A 21 -7.209 -5.670 -8.903 1.00 0.00 C ATOM 356 CG2 VAL A 21 -5.886 -3.696 -8.152 1.00 0.00 C ATOM 0 H VAL A 21 -4.420 -4.310 -6.382 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.669 -6.103 -6.484 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.078 -5.501 -8.933 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -7.346 -5.179 -9.866 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -7.184 -6.750 -9.047 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -8.037 -5.411 -8.243 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.039 -3.245 -9.132 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.683 -3.380 -7.479 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.924 -3.376 -7.752 1.00 0.00 H new ATOM 366 N ASP A 22 -3.596 -7.106 -7.007 1.00 0.00 N ATOM 367 CA ASP A 22 -2.729 -8.265 -7.183 1.00 0.00 C ATOM 368 C ASP A 22 -2.939 -9.293 -6.071 1.00 0.00 C ATOM 369 O ASP A 22 -2.666 -10.478 -6.256 1.00 0.00 O ATOM 370 CB ASP A 22 -1.263 -7.825 -7.219 1.00 0.00 C ATOM 371 CG ASP A 22 -0.489 -8.489 -8.341 1.00 0.00 C ATOM 372 OD1 ASP A 22 -1.084 -8.724 -9.414 1.00 0.00 O ATOM 373 OD2 ASP A 22 0.711 -8.773 -8.148 1.00 0.00 O ATOM 0 H ASP A 22 -3.101 -6.241 -6.789 1.00 0.00 H new ATOM 0 HA ASP A 22 -2.988 -8.736 -8.131 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.214 -6.743 -7.338 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.791 -8.063 -6.265 1.00 0.00 H new ATOM 378 N ALA A 23 -3.419 -8.837 -4.915 1.00 0.00 N ATOM 379 CA ALA A 23 -3.654 -9.739 -3.782 1.00 0.00 C ATOM 380 C ALA A 23 -4.992 -9.451 -3.103 1.00 0.00 C ATOM 381 O ALA A 23 -5.477 -8.322 -3.131 1.00 0.00 O ATOM 382 CB ALA A 23 -2.510 -9.636 -2.774 1.00 0.00 C ATOM 0 H ALA A 23 -3.651 -7.860 -4.736 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.693 -10.757 -4.170 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.699 -10.311 -1.939 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.573 -9.911 -3.258 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -2.441 -8.613 -2.405 1.00 0.00 H new ATOM 388 N GLY A 24 -5.585 -10.482 -2.489 1.00 0.00 N ATOM 389 CA GLY A 24 -6.864 -10.316 -1.806 1.00 0.00 C ATOM 390 C GLY A 24 -6.904 -9.060 -0.955 1.00 0.00 C ATOM 391 O GLY A 24 -7.878 -8.309 -0.995 1.00 0.00 O ATOM 0 H GLY A 24 -5.202 -11.427 -2.453 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.665 -10.278 -2.544 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.052 -11.185 -1.176 1.00 0.00 H new ATOM 395 N THR A 25 -5.816 -8.820 -0.218 1.00 0.00 N ATOM 396 CA THR A 25 -5.672 -7.636 0.632 1.00 0.00 C ATOM 397 C THR A 25 -7.011 -7.119 1.177 1.00 0.00 C ATOM 398 O THR A 25 -7.937 -7.896 1.423 1.00 0.00 O ATOM 399 CB THR A 25 -4.994 -6.547 -0.186 1.00 0.00 C ATOM 400 OG1 THR A 25 -4.673 -5.431 0.622 1.00 0.00 O ATOM 401 CG2 THR A 25 -5.857 -6.065 -1.328 1.00 0.00 C ATOM 0 H THR A 25 -5.009 -9.443 -0.194 1.00 0.00 H new ATOM 0 HA THR A 25 -5.075 -7.914 1.500 1.00 0.00 H new ATOM 0 HB THR A 25 -4.087 -6.997 -0.591 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.391 -5.739 1.509 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.328 -5.289 -1.881 1.00 0.00 H new ATOM 0 HG22 THR A 25 -6.078 -6.899 -1.994 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.789 -5.659 -0.934 1.00 0.00 H new ATOM 409 N ALA A 26 -7.100 -5.799 1.370 1.00 0.00 N ATOM 410 CA ALA A 26 -8.309 -5.163 1.883 1.00 0.00 C ATOM 411 C ALA A 26 -8.378 -3.702 1.437 1.00 0.00 C ATOM 412 O ALA A 26 -7.406 -2.959 1.556 1.00 0.00 O ATOM 413 CB ALA A 26 -8.352 -5.254 3.398 1.00 0.00 C ATOM 0 H ALA A 26 -6.339 -5.148 1.175 1.00 0.00 H new ATOM 0 HA ALA A 26 -9.173 -5.689 1.477 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.260 -4.775 3.766 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.346 -6.301 3.700 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.481 -4.751 3.818 1.00 0.00 H new ATOM 419 N GLU A 27 -9.532 -3.300 0.914 1.00 0.00 N ATOM 420 CA GLU A 27 -9.733 -1.928 0.435 1.00 0.00 C ATOM 421 C GLU A 27 -9.285 -0.893 1.469 1.00 0.00 C ATOM 422 O GLU A 27 -8.799 0.185 1.116 1.00 0.00 O ATOM 423 CB GLU A 27 -11.207 -1.704 0.088 1.00 0.00 C ATOM 424 CG GLU A 27 -12.172 -2.308 1.094 1.00 0.00 C ATOM 425 CD GLU A 27 -13.129 -3.297 0.459 1.00 0.00 C ATOM 426 OE1 GLU A 27 -13.964 -2.875 -0.364 1.00 0.00 O ATOM 427 OE2 GLU A 27 -13.049 -4.499 0.796 1.00 0.00 O ATOM 0 H GLU A 27 -10.347 -3.904 0.809 1.00 0.00 H new ATOM 0 HA GLU A 27 -9.120 -1.799 -0.457 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -11.395 -0.633 0.016 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -11.408 -2.130 -0.895 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.606 -2.808 1.880 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -12.742 -1.510 1.570 1.00 0.00 H new ATOM 434 N LYS A 28 -9.467 -1.222 2.742 1.00 0.00 N ATOM 435 CA LYS A 28 -9.100 -0.321 3.838 1.00 0.00 C ATOM 436 C LYS A 28 -7.721 0.311 3.636 1.00 0.00 C ATOM 437 O LYS A 28 -7.456 1.399 4.147 1.00 0.00 O ATOM 438 CB LYS A 28 -9.121 -1.062 5.177 1.00 0.00 C ATOM 439 CG LYS A 28 -10.385 -1.878 5.415 1.00 0.00 C ATOM 440 CD LYS A 28 -11.617 -0.989 5.497 1.00 0.00 C ATOM 441 CE LYS A 28 -12.674 -1.581 6.412 1.00 0.00 C ATOM 442 NZ LYS A 28 -12.108 -1.973 7.733 1.00 0.00 N ATOM 0 H LYS A 28 -9.868 -2.109 3.046 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.842 0.478 3.844 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.258 -1.726 5.227 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.012 -0.337 5.983 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.510 -2.601 4.609 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.283 -2.446 6.339 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.331 -0.002 5.861 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -12.034 -0.852 4.499 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.474 -0.855 6.560 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.120 -2.454 5.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.831 -1.852 8.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.809 -2.969 7.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.288 -1.372 7.951 1.00 0.00 H new ATOM 456 N TYR A 29 -6.840 -0.376 2.916 1.00 0.00 N ATOM 457 CA TYR A 29 -5.483 0.135 2.692 1.00 0.00 C ATOM 458 C TYR A 29 -5.450 1.309 1.714 1.00 0.00 C ATOM 459 O TYR A 29 -4.915 2.369 2.040 1.00 0.00 O ATOM 460 CB TYR A 29 -4.547 -0.975 2.201 1.00 0.00 C ATOM 461 CG TYR A 29 -4.607 -2.227 3.044 1.00 0.00 C ATOM 462 CD1 TYR A 29 -4.325 -2.184 4.404 1.00 0.00 C ATOM 463 CD2 TYR A 29 -4.943 -3.449 2.482 1.00 0.00 C ATOM 464 CE1 TYR A 29 -4.376 -3.325 5.175 1.00 0.00 C ATOM 465 CE2 TYR A 29 -4.999 -4.596 3.249 1.00 0.00 C ATOM 466 CZ TYR A 29 -4.713 -4.527 4.592 1.00 0.00 C ATOM 467 OH TYR A 29 -4.767 -5.667 5.359 1.00 0.00 O ATOM 0 H TYR A 29 -7.033 -1.278 2.480 1.00 0.00 H new ATOM 0 HA TYR A 29 -5.133 0.499 3.658 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.802 -1.226 1.172 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.524 -0.600 2.193 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.062 -1.243 4.863 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -5.165 -3.505 1.426 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.153 -3.277 6.231 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -5.265 -5.540 2.797 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.021 -6.428 4.796 1.00 0.00 H new ATOM 477 N PHE A 30 -6.001 1.131 0.515 1.00 0.00 N ATOM 478 CA PHE A 30 -5.989 2.206 -0.474 1.00 0.00 C ATOM 479 C PHE A 30 -6.721 3.439 0.045 1.00 0.00 C ATOM 480 O PHE A 30 -6.460 4.557 -0.399 1.00 0.00 O ATOM 481 CB PHE A 30 -6.574 1.749 -1.822 1.00 0.00 C ATOM 482 CG PHE A 30 -8.050 1.435 -1.815 1.00 0.00 C ATOM 483 CD1 PHE A 30 -8.989 2.385 -1.433 1.00 0.00 C ATOM 484 CD2 PHE A 30 -8.497 0.184 -2.206 1.00 0.00 C ATOM 485 CE1 PHE A 30 -10.338 2.088 -1.438 1.00 0.00 C ATOM 486 CE2 PHE A 30 -9.846 -0.117 -2.214 1.00 0.00 C ATOM 487 CZ PHE A 30 -10.767 0.836 -1.829 1.00 0.00 C ATOM 0 H PHE A 30 -6.453 0.270 0.209 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.947 2.475 -0.644 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -6.389 2.528 -2.562 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -6.033 0.862 -2.151 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.660 3.368 -1.128 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -7.782 -0.567 -2.509 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -11.057 2.835 -1.136 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -10.179 -1.097 -2.521 1.00 0.00 H new ATOM 0 HZ PHE A 30 -11.821 0.602 -1.834 1.00 0.00 H new ATOM 497 N LYS A 31 -7.631 3.235 0.994 1.00 0.00 N ATOM 498 CA LYS A 31 -8.386 4.343 1.570 1.00 0.00 C ATOM 499 C LYS A 31 -7.581 5.017 2.673 1.00 0.00 C ATOM 500 O LYS A 31 -7.686 6.225 2.888 1.00 0.00 O ATOM 501 CB LYS A 31 -9.722 3.850 2.129 1.00 0.00 C ATOM 502 CG LYS A 31 -10.922 4.254 1.286 1.00 0.00 C ATOM 503 CD LYS A 31 -12.041 4.827 2.142 1.00 0.00 C ATOM 504 CE LYS A 31 -13.134 3.800 2.390 1.00 0.00 C ATOM 505 NZ LYS A 31 -12.629 2.623 3.150 1.00 0.00 N ATOM 0 H LYS A 31 -7.862 2.319 1.378 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.582 5.069 0.781 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.694 2.763 2.209 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -9.850 4.240 3.139 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -10.615 4.993 0.546 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -11.290 3.387 0.738 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -11.635 5.165 3.095 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -12.467 5.701 1.649 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -13.951 4.265 2.942 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -13.543 3.468 1.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -13.416 1.970 3.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -11.902 2.134 2.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -12.216 2.942 4.050 1.00 0.00 H new ATOM 519 N LEU A 32 -6.778 4.223 3.369 1.00 0.00 N ATOM 520 CA LEU A 32 -5.949 4.727 4.455 1.00 0.00 C ATOM 521 C LEU A 32 -4.745 5.491 3.914 1.00 0.00 C ATOM 522 O LEU A 32 -4.241 6.411 4.559 1.00 0.00 O ATOM 523 CB LEU A 32 -5.481 3.564 5.330 1.00 0.00 C ATOM 524 CG LEU A 32 -6.039 3.562 6.755 1.00 0.00 C ATOM 525 CD1 LEU A 32 -6.329 2.145 7.208 1.00 0.00 C ATOM 526 CD2 LEU A 32 -5.066 4.241 7.708 1.00 0.00 C ATOM 0 H LEU A 32 -6.683 3.222 3.199 1.00 0.00 H new ATOM 0 HA LEU A 32 -6.546 5.414 5.054 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.760 2.629 4.845 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.392 3.583 5.382 1.00 0.00 H new ATOM 0 HG LEU A 32 -6.974 4.123 6.762 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.725 2.161 8.223 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -7.062 1.692 6.540 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.409 1.561 7.187 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.478 4.231 8.717 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.116 3.707 7.699 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.906 5.272 7.392 1.00 0.00 H new ATOM 538 N ILE A 33 -4.281 5.099 2.732 1.00 0.00 N ATOM 539 CA ILE A 33 -3.129 5.746 2.117 1.00 0.00 C ATOM 540 C ILE A 33 -3.536 6.971 1.299 1.00 0.00 C ATOM 541 O ILE A 33 -2.905 8.023 1.395 1.00 0.00 O ATOM 542 CB ILE A 33 -2.334 4.771 1.228 1.00 0.00 C ATOM 543 CG1 ILE A 33 -3.259 4.027 0.262 1.00 0.00 C ATOM 544 CG2 ILE A 33 -1.558 3.788 2.089 1.00 0.00 C ATOM 545 CD1 ILE A 33 -2.951 4.307 -1.190 1.00 0.00 C ATOM 0 H ILE A 33 -4.684 4.339 2.183 1.00 0.00 H new ATOM 0 HA ILE A 33 -2.488 6.072 2.936 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.627 5.350 0.634 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.178 2.955 0.444 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.292 4.308 0.469 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.001 3.105 1.449 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.864 4.333 2.729 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.252 3.220 2.708 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.642 3.750 -1.823 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.060 5.374 -1.386 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.929 4.000 -1.411 1.00 0.00 H new ATOM 557 N ALA A 34 -4.592 6.837 0.503 1.00 0.00 N ATOM 558 CA ALA A 34 -5.074 7.946 -0.314 1.00 0.00 C ATOM 559 C ALA A 34 -5.367 9.170 0.545 1.00 0.00 C ATOM 560 O ALA A 34 -5.338 10.302 0.063 1.00 0.00 O ATOM 561 CB ALA A 34 -6.316 7.531 -1.088 1.00 0.00 C ATOM 0 H ALA A 34 -5.129 5.975 0.406 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.290 8.211 -1.024 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.664 8.368 -1.693 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.076 6.689 -1.737 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.099 7.238 -0.389 1.00 0.00 H new ATOM 567 N ASN A 35 -5.644 8.934 1.825 1.00 0.00 N ATOM 568 CA ASN A 35 -5.939 10.014 2.757 1.00 0.00 C ATOM 569 C ASN A 35 -4.650 10.677 3.244 1.00 0.00 C ATOM 570 O ASN A 35 -4.657 11.837 3.656 1.00 0.00 O ATOM 571 CB ASN A 35 -6.751 9.478 3.943 1.00 0.00 C ATOM 572 CG ASN A 35 -6.921 10.503 5.049 1.00 0.00 C ATOM 573 OD1 ASN A 35 -7.707 11.442 4.925 1.00 0.00 O ATOM 574 ND2 ASN A 35 -6.184 10.326 6.139 1.00 0.00 N ATOM 0 H ASN A 35 -5.670 8.002 2.239 1.00 0.00 H new ATOM 0 HA ASN A 35 -6.531 10.768 2.239 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -7.733 9.162 3.592 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -6.257 8.594 4.346 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -6.257 10.983 6.916 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -5.545 9.533 6.199 1.00 0.00 H new ATOM 581 N ALA A 36 -3.545 9.936 3.189 1.00 0.00 N ATOM 582 CA ALA A 36 -2.253 10.460 3.621 1.00 0.00 C ATOM 583 C ALA A 36 -1.848 11.668 2.784 1.00 0.00 C ATOM 584 O ALA A 36 -1.917 11.637 1.556 1.00 0.00 O ATOM 585 CB ALA A 36 -1.187 9.379 3.534 1.00 0.00 C ATOM 0 H ALA A 36 -3.519 8.974 2.851 1.00 0.00 H new ATOM 0 HA ALA A 36 -2.347 10.779 4.659 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -0.229 9.785 3.859 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.463 8.543 4.176 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -1.103 9.033 2.504 1.00 0.00 H new ATOM 591 N LYS A 37 -1.425 12.734 3.457 1.00 0.00 N ATOM 592 CA LYS A 37 -1.009 13.943 2.768 1.00 0.00 C ATOM 593 C LYS A 37 0.364 13.772 2.127 1.00 0.00 C ATOM 594 O LYS A 37 0.697 14.452 1.157 1.00 0.00 O ATOM 595 CB LYS A 37 -0.984 15.123 3.746 1.00 0.00 C ATOM 596 CG LYS A 37 -2.168 16.070 3.594 1.00 0.00 C ATOM 597 CD LYS A 37 -2.826 16.366 4.929 1.00 0.00 C ATOM 598 CE LYS A 37 -3.980 17.346 4.778 1.00 0.00 C ATOM 599 NZ LYS A 37 -3.592 18.731 5.164 1.00 0.00 N ATOM 0 H LYS A 37 -1.363 12.782 4.474 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.730 14.143 1.976 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -0.967 14.738 4.766 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.061 15.684 3.601 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -1.832 17.002 3.139 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -2.901 15.631 2.917 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -3.191 15.438 5.369 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -2.087 16.776 5.617 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -4.326 17.342 3.744 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -4.816 17.019 5.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -4.407 19.366 5.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -3.286 18.742 6.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -2.811 19.054 4.558 1.00 0.00 H new ATOM 613 N THR A 38 1.157 12.846 2.666 1.00 0.00 N ATOM 614 CA THR A 38 2.491 12.589 2.141 1.00 0.00 C ATOM 615 C THR A 38 2.521 11.280 1.361 1.00 0.00 C ATOM 616 O THR A 38 1.924 10.285 1.772 1.00 0.00 O ATOM 617 CB THR A 38 3.515 12.536 3.274 1.00 0.00 C ATOM 618 OG1 THR A 38 3.104 11.633 4.284 1.00 0.00 O ATOM 619 CG2 THR A 38 3.747 13.877 3.928 1.00 0.00 C ATOM 0 H THR A 38 0.897 12.265 3.463 1.00 0.00 H new ATOM 0 HA THR A 38 2.749 13.407 1.468 1.00 0.00 H new ATOM 0 HB THR A 38 4.444 12.208 2.808 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.775 11.614 4.998 1.00 0.00 H new ATOM 0 HG21 THR A 38 4.484 13.771 4.724 1.00 0.00 H new ATOM 0 HG22 THR A 38 4.114 14.585 3.185 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.810 14.244 4.348 1.00 0.00 H new ATOM 627 N VAL A 39 3.220 11.290 0.231 1.00 0.00 N ATOM 628 CA VAL A 39 3.330 10.106 -0.613 1.00 0.00 C ATOM 629 C VAL A 39 4.107 8.996 0.088 1.00 0.00 C ATOM 630 O VAL A 39 3.777 7.817 -0.040 1.00 0.00 O ATOM 631 CB VAL A 39 4.022 10.433 -1.950 1.00 0.00 C ATOM 632 CG1 VAL A 39 3.174 11.391 -2.772 1.00 0.00 C ATOM 633 CG2 VAL A 39 5.410 11.009 -1.707 1.00 0.00 C ATOM 0 H VAL A 39 3.720 12.106 -0.122 1.00 0.00 H new ATOM 0 HA VAL A 39 2.314 9.765 -0.809 1.00 0.00 H new ATOM 0 HB VAL A 39 4.132 9.508 -2.516 1.00 0.00 H new ATOM 0 HG11 VAL A 39 3.680 11.610 -3.712 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.206 10.935 -2.978 1.00 0.00 H new ATOM 0 HG13 VAL A 39 3.027 12.317 -2.215 1.00 0.00 H new ATOM 0 HG21 VAL A 39 5.883 11.234 -2.663 1.00 0.00 H new ATOM 0 HG22 VAL A 39 5.327 11.923 -1.119 1.00 0.00 H new ATOM 0 HG23 VAL A 39 6.015 10.283 -1.164 1.00 0.00 H new ATOM 643 N GLU A 40 5.144 9.381 0.828 1.00 0.00 N ATOM 644 CA GLU A 40 5.972 8.417 1.549 1.00 0.00 C ATOM 645 C GLU A 40 5.121 7.505 2.429 1.00 0.00 C ATOM 646 O GLU A 40 5.492 6.363 2.700 1.00 0.00 O ATOM 647 CB GLU A 40 7.007 9.148 2.407 1.00 0.00 C ATOM 648 CG GLU A 40 7.843 10.150 1.628 1.00 0.00 C ATOM 649 CD GLU A 40 7.630 11.576 2.096 1.00 0.00 C ATOM 650 OE1 GLU A 40 6.502 12.089 1.945 1.00 0.00 O ATOM 651 OE2 GLU A 40 8.593 12.174 2.611 1.00 0.00 O ATOM 0 H GLU A 40 5.431 10.353 0.944 1.00 0.00 H new ATOM 0 HA GLU A 40 6.485 7.799 0.812 1.00 0.00 H new ATOM 0 HB2 GLU A 40 6.494 9.667 3.217 1.00 0.00 H new ATOM 0 HB3 GLU A 40 7.669 8.414 2.867 1.00 0.00 H new ATOM 0 HG2 GLU A 40 8.898 9.893 1.727 1.00 0.00 H new ATOM 0 HG3 GLU A 40 7.596 10.078 0.569 1.00 0.00 H new ATOM 658 N GLY A 41 3.975 8.017 2.867 1.00 0.00 N ATOM 659 CA GLY A 41 3.086 7.236 3.707 1.00 0.00 C ATOM 660 C GLY A 41 2.308 6.213 2.911 1.00 0.00 C ATOM 661 O GLY A 41 2.026 5.116 3.395 1.00 0.00 O ATOM 0 H GLY A 41 3.646 8.959 2.655 1.00 0.00 H new ATOM 0 HA2 GLY A 41 3.667 6.730 4.478 1.00 0.00 H new ATOM 0 HA3 GLY A 41 2.391 7.903 4.218 1.00 0.00 H new ATOM 665 N VAL A 42 1.962 6.580 1.685 1.00 0.00 N ATOM 666 CA VAL A 42 1.210 5.702 0.804 1.00 0.00 C ATOM 667 C VAL A 42 2.113 4.649 0.170 1.00 0.00 C ATOM 668 O VAL A 42 1.757 3.473 0.101 1.00 0.00 O ATOM 669 CB VAL A 42 0.516 6.506 -0.311 1.00 0.00 C ATOM 670 CG1 VAL A 42 -0.160 5.577 -1.306 1.00 0.00 C ATOM 671 CG2 VAL A 42 -0.480 7.493 0.280 1.00 0.00 C ATOM 0 H VAL A 42 2.193 7.486 1.277 1.00 0.00 H new ATOM 0 HA VAL A 42 0.457 5.204 1.414 1.00 0.00 H new ATOM 0 HB VAL A 42 1.276 7.074 -0.847 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -0.644 6.167 -2.084 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.586 4.923 -1.757 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.908 4.974 -0.791 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.960 8.051 -0.524 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.237 6.951 0.847 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.042 8.185 0.941 1.00 0.00 H new ATOM 681 N TRP A 43 3.279 5.079 -0.301 1.00 0.00 N ATOM 682 CA TRP A 43 4.219 4.165 -0.939 1.00 0.00 C ATOM 683 C TRP A 43 4.740 3.138 0.063 1.00 0.00 C ATOM 684 O TRP A 43 5.074 2.010 -0.303 1.00 0.00 O ATOM 685 CB TRP A 43 5.384 4.944 -1.564 1.00 0.00 C ATOM 686 CG TRP A 43 5.028 5.574 -2.882 1.00 0.00 C ATOM 687 CD1 TRP A 43 4.427 6.787 -3.081 1.00 0.00 C ATOM 688 CD2 TRP A 43 5.242 5.017 -4.186 1.00 0.00 C ATOM 689 NE1 TRP A 43 4.268 7.021 -4.425 1.00 0.00 N ATOM 690 CE2 TRP A 43 4.759 5.951 -5.123 1.00 0.00 C ATOM 691 CE3 TRP A 43 5.799 3.823 -4.653 1.00 0.00 C ATOM 692 CZ2 TRP A 43 4.816 5.728 -6.496 1.00 0.00 C ATOM 693 CZ3 TRP A 43 5.853 3.603 -6.017 1.00 0.00 C ATOM 694 CH2 TRP A 43 5.365 4.551 -6.925 1.00 0.00 C ATOM 0 H TRP A 43 3.594 6.048 -0.254 1.00 0.00 H new ATOM 0 HA TRP A 43 3.693 3.632 -1.731 1.00 0.00 H new ATOM 0 HB2 TRP A 43 5.708 5.721 -0.871 1.00 0.00 H new ATOM 0 HB3 TRP A 43 6.230 4.271 -1.706 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.122 7.462 -2.295 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.852 7.856 -4.836 1.00 0.00 H new ATOM 0 HE3 TRP A 43 6.180 3.086 -3.961 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.440 6.458 -7.197 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 6.279 2.683 -6.389 1.00 0.00 H new ATOM 0 HH2 TRP A 43 5.423 4.349 -7.984 1.00 0.00 H new ATOM 705 N THR A 44 4.796 3.531 1.332 1.00 0.00 N ATOM 706 CA THR A 44 5.264 2.638 2.384 1.00 0.00 C ATOM 707 C THR A 44 4.193 1.606 2.725 1.00 0.00 C ATOM 708 O THR A 44 4.475 0.411 2.830 1.00 0.00 O ATOM 709 CB THR A 44 5.634 3.436 3.635 1.00 0.00 C ATOM 710 OG1 THR A 44 4.629 4.389 3.937 1.00 0.00 O ATOM 711 CG2 THR A 44 6.946 4.179 3.505 1.00 0.00 C ATOM 0 H THR A 44 4.524 4.459 1.655 1.00 0.00 H new ATOM 0 HA THR A 44 6.151 2.118 2.021 1.00 0.00 H new ATOM 0 HB THR A 44 5.731 2.697 4.431 1.00 0.00 H new ATOM 0 HG1 THR A 44 4.958 5.288 3.729 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.148 4.724 4.427 1.00 0.00 H new ATOM 0 HG22 THR A 44 7.751 3.467 3.320 1.00 0.00 H new ATOM 0 HG23 THR A 44 6.885 4.882 2.674 1.00 0.00 H new ATOM 719 N LEU A 45 2.962 2.079 2.895 1.00 0.00 N ATOM 720 CA LEU A 45 1.845 1.202 3.223 1.00 0.00 C ATOM 721 C LEU A 45 1.579 0.207 2.097 1.00 0.00 C ATOM 722 O LEU A 45 1.357 -0.978 2.344 1.00 0.00 O ATOM 723 CB LEU A 45 0.585 2.025 3.503 1.00 0.00 C ATOM 724 CG LEU A 45 -0.152 1.662 4.793 1.00 0.00 C ATOM 725 CD1 LEU A 45 0.546 2.270 6.000 1.00 0.00 C ATOM 726 CD2 LEU A 45 -1.603 2.112 4.726 1.00 0.00 C ATOM 0 H LEU A 45 2.714 3.065 2.811 1.00 0.00 H new ATOM 0 HA LEU A 45 2.111 0.642 4.120 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.860 3.079 3.544 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.102 1.907 2.665 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.136 0.578 4.902 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.006 2.000 6.907 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.566 1.891 6.059 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.567 3.355 5.900 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -2.110 1.845 5.653 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.643 3.193 4.589 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.098 1.622 3.887 1.00 0.00 H new ATOM 737 N LYS A 46 1.606 0.693 0.858 1.00 0.00 N ATOM 738 CA LYS A 46 1.369 -0.168 -0.295 1.00 0.00 C ATOM 739 C LYS A 46 2.439 -1.247 -0.371 1.00 0.00 C ATOM 740 O LYS A 46 2.168 -2.375 -0.780 1.00 0.00 O ATOM 741 CB LYS A 46 1.329 0.646 -1.592 1.00 0.00 C ATOM 742 CG LYS A 46 2.679 1.197 -2.022 1.00 0.00 C ATOM 743 CD LYS A 46 3.172 0.547 -3.307 1.00 0.00 C ATOM 744 CE LYS A 46 4.312 -0.424 -3.042 1.00 0.00 C ATOM 745 NZ LYS A 46 5.522 0.270 -2.517 1.00 0.00 N ATOM 0 H LYS A 46 1.788 1.670 0.629 1.00 0.00 H new ATOM 0 HA LYS A 46 0.397 -0.646 -0.172 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.934 0.018 -2.390 1.00 0.00 H new ATOM 0 HB3 LYS A 46 0.634 1.476 -1.466 1.00 0.00 H new ATOM 0 HG2 LYS A 46 2.602 2.275 -2.166 1.00 0.00 H new ATOM 0 HG3 LYS A 46 3.408 1.032 -1.229 1.00 0.00 H new ATOM 0 HD2 LYS A 46 2.348 0.019 -3.788 1.00 0.00 H new ATOM 0 HD3 LYS A 46 3.505 1.319 -4.001 1.00 0.00 H new ATOM 0 HE2 LYS A 46 3.987 -1.179 -2.326 1.00 0.00 H new ATOM 0 HE3 LYS A 46 4.565 -0.947 -3.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 6.259 -0.432 -2.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 5.877 0.937 -3.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 5.275 0.790 -1.651 1.00 0.00 H new ATOM 759 N ASP A 47 3.653 -0.902 0.054 1.00 0.00 N ATOM 760 CA ASP A 47 4.748 -1.861 0.058 1.00 0.00 C ATOM 761 C ASP A 47 4.410 -3.004 1.005 1.00 0.00 C ATOM 762 O ASP A 47 4.728 -4.166 0.744 1.00 0.00 O ATOM 763 CB ASP A 47 6.053 -1.187 0.487 1.00 0.00 C ATOM 764 CG ASP A 47 7.277 -1.925 -0.022 1.00 0.00 C ATOM 765 OD1 ASP A 47 7.403 -3.133 0.264 1.00 0.00 O ATOM 766 OD2 ASP A 47 8.108 -1.293 -0.706 1.00 0.00 O ATOM 0 H ASP A 47 3.899 0.027 0.397 1.00 0.00 H new ATOM 0 HA ASP A 47 4.884 -2.252 -0.950 1.00 0.00 H new ATOM 0 HB2 ASP A 47 6.069 -0.162 0.116 1.00 0.00 H new ATOM 0 HB3 ASP A 47 6.091 -1.133 1.575 1.00 0.00 H new ATOM 771 N GLU A 48 3.734 -2.660 2.099 1.00 0.00 N ATOM 772 CA GLU A 48 3.318 -3.650 3.081 1.00 0.00 C ATOM 773 C GLU A 48 2.283 -4.588 2.471 1.00 0.00 C ATOM 774 O GLU A 48 2.182 -5.753 2.852 1.00 0.00 O ATOM 775 CB GLU A 48 2.741 -2.965 4.321 1.00 0.00 C ATOM 776 CG GLU A 48 2.872 -3.793 5.589 1.00 0.00 C ATOM 777 CD GLU A 48 4.234 -3.655 6.238 1.00 0.00 C ATOM 778 OE1 GLU A 48 5.245 -3.946 5.565 1.00 0.00 O ATOM 779 OE2 GLU A 48 4.291 -3.256 7.421 1.00 0.00 O ATOM 0 H GLU A 48 3.464 -1.703 2.325 1.00 0.00 H new ATOM 0 HA GLU A 48 4.190 -4.231 3.380 1.00 0.00 H new ATOM 0 HB2 GLU A 48 3.246 -2.010 4.467 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.688 -2.745 4.148 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.103 -3.488 6.299 1.00 0.00 H new ATOM 0 HG3 GLU A 48 2.690 -4.842 5.354 1.00 0.00 H new ATOM 786 N ILE A 49 1.523 -4.070 1.508 1.00 0.00 N ATOM 787 CA ILE A 49 0.505 -4.855 0.827 1.00 0.00 C ATOM 788 C ILE A 49 1.149 -5.807 -0.175 1.00 0.00 C ATOM 789 O ILE A 49 0.706 -6.941 -0.347 1.00 0.00 O ATOM 790 CB ILE A 49 -0.499 -3.953 0.084 1.00 0.00 C ATOM 791 CG1 ILE A 49 -1.045 -2.875 1.025 1.00 0.00 C ATOM 792 CG2 ILE A 49 -1.635 -4.786 -0.491 1.00 0.00 C ATOM 793 CD1 ILE A 49 -1.702 -3.434 2.268 1.00 0.00 C ATOM 0 H ILE A 49 1.596 -3.106 1.183 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.029 -5.423 1.589 1.00 0.00 H new ATOM 0 HB ILE A 49 0.018 -3.461 -0.740 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -0.229 -2.215 1.321 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.769 -2.265 0.484 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.336 -4.134 -1.013 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.231 -5.519 -1.190 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.153 -5.303 0.317 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -2.065 -2.614 2.888 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -2.539 -4.071 1.982 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.976 -4.020 2.831 1.00 0.00 H new