USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 306 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 Set 1.1: A 12 SER OG : rot -95:sc= 0.381 USER MOD Set 1.2: A 14 SER OG : rot 89:sc= 0.512 USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 165:sc= -0.0227 (180deg=-0.264) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -135:sc= -0.0137 (180deg=-0.787) USER MOD Single : A 31 ASN : amide:sc= -0.21 K(o=-0.21,f=-2.2!) USER MOD Single : A 35 GLN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.00792 USER MOD Single : A 45 SER OG : rot -175:sc= -0.783 USER MOD Single : A 49 TYR OH : rot 165:sc= -1.09 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N SER A 12 0.631 -1.901 5.338 1.00 0.00 N ATOM 138 CA SER A 12 -0.072 -2.278 6.559 1.00 0.00 C ATOM 139 C SER A 12 -0.800 -1.079 7.159 1.00 0.00 C ATOM 140 O SER A 12 -0.601 0.058 6.734 1.00 0.00 O ATOM 141 CB SER A 12 0.910 -2.855 7.581 1.00 0.00 C ATOM 142 OG SER A 12 1.913 -1.912 7.913 1.00 0.00 O ATOM 0 HA SER A 12 -0.809 -3.039 6.304 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.371 -3.150 8.482 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.373 -3.756 7.177 1.00 0.00 H new ATOM 0 HG SER A 12 2.704 -2.065 7.354 1.00 0.00 H new ATOM 148 N ALA A 13 -1.645 -1.343 8.150 1.00 0.00 N ATOM 149 CA ALA A 13 -2.402 -0.287 8.811 1.00 0.00 C ATOM 150 C ALA A 13 -1.509 0.904 9.143 1.00 0.00 C ATOM 151 O ALA A 13 -1.802 2.037 8.765 1.00 0.00 O ATOM 152 CB ALA A 13 -3.062 -0.822 10.073 1.00 0.00 C ATOM 0 H ALA A 13 -1.823 -2.280 8.513 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.177 0.054 8.125 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.624 -0.023 10.557 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.739 -1.636 9.813 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -2.296 -1.191 10.755 1.00 0.00 H new ATOM 158 N SER A 14 -0.416 0.638 9.853 1.00 0.00 N ATOM 159 CA SER A 14 0.518 1.689 10.240 1.00 0.00 C ATOM 160 C SER A 14 0.994 2.470 9.019 1.00 0.00 C ATOM 161 O SER A 14 0.998 3.699 9.019 1.00 0.00 O ATOM 162 CB SER A 14 1.717 1.088 10.976 1.00 0.00 C ATOM 163 OG SER A 14 2.360 0.104 10.185 1.00 0.00 O ATOM 0 H SER A 14 -0.156 -0.296 10.171 1.00 0.00 H new ATOM 0 HA SER A 14 -0.002 2.376 10.908 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.426 1.877 11.228 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.386 0.645 11.915 1.00 0.00 H new ATOM 0 HG SER A 14 3.043 0.529 9.625 1.00 0.00 H new ATOM 169 N GLU A 15 1.394 1.743 7.979 1.00 0.00 N ATOM 170 CA GLU A 15 1.874 2.367 6.752 1.00 0.00 C ATOM 171 C GLU A 15 0.791 3.244 6.129 1.00 0.00 C ATOM 172 O GLU A 15 0.968 4.453 5.978 1.00 0.00 O ATOM 173 CB GLU A 15 2.318 1.299 5.750 1.00 0.00 C ATOM 174 CG GLU A 15 3.754 0.841 5.947 1.00 0.00 C ATOM 175 CD GLU A 15 4.031 0.381 7.364 1.00 0.00 C ATOM 176 OE1 GLU A 15 4.177 1.248 8.252 1.00 0.00 O ATOM 177 OE2 GLU A 15 4.101 -0.845 7.587 1.00 0.00 O ATOM 0 H GLU A 15 1.395 0.723 7.962 1.00 0.00 H new ATOM 0 HA GLU A 15 2.728 2.996 7.004 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.656 0.437 5.833 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.206 1.692 4.739 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.969 0.026 5.256 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.430 1.659 5.696 1.00 0.00 H new ATOM 184 N ALA A 16 -0.329 2.626 5.769 1.00 0.00 N ATOM 185 CA ALA A 16 -1.441 3.350 5.165 1.00 0.00 C ATOM 186 C ALA A 16 -1.704 4.662 5.896 1.00 0.00 C ATOM 187 O ALA A 16 -1.568 5.742 5.322 1.00 0.00 O ATOM 188 CB ALA A 16 -2.692 2.485 5.159 1.00 0.00 C ATOM 0 H ALA A 16 -0.490 1.626 5.885 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.172 3.587 4.136 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.515 3.038 4.705 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.504 1.578 4.585 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.955 2.219 6.183 1.00 0.00 H new ATOM 194 N CYS A 17 -2.084 4.560 7.166 1.00 0.00 N ATOM 195 CA CYS A 17 -2.368 5.739 7.975 1.00 0.00 C ATOM 196 C CYS A 17 -1.216 6.736 7.908 1.00 0.00 C ATOM 197 O CYS A 17 -1.409 7.901 7.559 1.00 0.00 O ATOM 198 CB CYS A 17 -2.626 5.335 9.428 1.00 0.00 C ATOM 199 SG CYS A 17 -3.754 6.439 10.312 1.00 0.00 S ATOM 0 H CYS A 17 -2.202 3.673 7.656 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.261 6.218 7.574 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.035 4.325 9.446 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.675 5.303 9.959 1.00 0.00 H new ATOM 0 HG CYS A 17 -3.911 6.014 11.530 1.00 0.00 H new ATOM 205 N LEU A 18 -0.018 6.271 8.247 1.00 0.00 N ATOM 206 CA LEU A 18 1.166 7.122 8.227 1.00 0.00 C ATOM 207 C LEU A 18 1.185 8.001 6.980 1.00 0.00 C ATOM 208 O LEU A 18 1.146 9.228 7.071 1.00 0.00 O ATOM 209 CB LEU A 18 2.433 6.267 8.282 1.00 0.00 C ATOM 210 CG LEU A 18 2.965 5.944 9.678 1.00 0.00 C ATOM 211 CD1 LEU A 18 3.880 4.729 9.633 1.00 0.00 C ATOM 212 CD2 LEU A 18 3.698 7.143 10.261 1.00 0.00 C ATOM 0 H LEU A 18 0.158 5.310 8.539 1.00 0.00 H new ATOM 0 HA LEU A 18 1.133 7.769 9.104 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.236 5.328 7.764 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.218 6.780 7.726 1.00 0.00 H new ATOM 0 HG LEU A 18 2.118 5.712 10.323 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.249 4.514 10.636 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.325 3.869 9.259 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.723 4.932 8.972 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.070 6.894 11.255 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.536 7.406 9.616 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.014 7.989 10.331 1.00 0.00 H new ATOM 224 N PHE A 19 1.241 7.364 5.814 1.00 0.00 N ATOM 225 CA PHE A 19 1.264 8.087 4.549 1.00 0.00 C ATOM 226 C PHE A 19 0.386 9.334 4.619 1.00 0.00 C ATOM 227 O PHE A 19 0.885 10.458 4.585 1.00 0.00 O ATOM 228 CB PHE A 19 0.791 7.180 3.411 1.00 0.00 C ATOM 229 CG PHE A 19 0.634 7.896 2.099 1.00 0.00 C ATOM 230 CD1 PHE A 19 1.718 8.514 1.498 1.00 0.00 C ATOM 231 CD2 PHE A 19 -0.599 7.951 1.468 1.00 0.00 C ATOM 232 CE1 PHE A 19 1.578 9.173 0.291 1.00 0.00 C ATOM 233 CE2 PHE A 19 -0.745 8.608 0.261 1.00 0.00 C ATOM 234 CZ PHE A 19 0.344 9.221 -0.327 1.00 0.00 C ATOM 0 H PHE A 19 1.271 6.349 5.720 1.00 0.00 H new ATOM 0 HA PHE A 19 2.291 8.397 4.355 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.503 6.364 3.288 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.163 6.731 3.687 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.685 8.481 1.978 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.455 7.475 1.924 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.432 9.649 -0.168 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.710 8.642 -0.222 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.231 9.737 -1.269 1.00 0.00 H new ATOM 244 N GLU A 20 -0.923 9.124 4.716 1.00 0.00 N ATOM 245 CA GLU A 20 -1.870 10.231 4.789 1.00 0.00 C ATOM 246 C GLU A 20 -1.332 11.348 5.680 1.00 0.00 C ATOM 247 O GLU A 20 -1.396 12.523 5.322 1.00 0.00 O ATOM 248 CB GLU A 20 -3.218 9.743 5.322 1.00 0.00 C ATOM 249 CG GLU A 20 -4.119 9.154 4.250 1.00 0.00 C ATOM 250 CD GLU A 20 -5.471 8.731 4.792 1.00 0.00 C ATOM 251 OE1 GLU A 20 -6.058 9.497 5.585 1.00 0.00 O ATOM 252 OE2 GLU A 20 -5.943 7.635 4.423 1.00 0.00 O ATOM 0 H GLU A 20 -1.352 8.199 4.746 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.007 10.626 3.783 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.044 8.991 6.092 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.733 10.576 5.800 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.263 9.889 3.458 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.626 8.292 3.800 1.00 0.00 H new ATOM 259 N GLU A 21 -0.805 10.970 6.839 1.00 0.00 N ATOM 260 CA GLU A 21 -0.258 11.940 7.781 1.00 0.00 C ATOM 261 C GLU A 21 1.018 12.571 7.233 1.00 0.00 C ATOM 262 O GLU A 21 1.283 13.753 7.453 1.00 0.00 O ATOM 263 CB GLU A 21 0.028 11.272 9.128 1.00 0.00 C ATOM 264 CG GLU A 21 -0.867 10.079 9.417 1.00 0.00 C ATOM 265 CD GLU A 21 -1.119 9.885 10.900 1.00 0.00 C ATOM 266 OE1 GLU A 21 -0.222 9.360 11.591 1.00 0.00 O ATOM 267 OE2 GLU A 21 -2.215 10.258 11.370 1.00 0.00 O ATOM 0 H GLU A 21 -0.745 10.000 7.149 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.999 12.726 7.924 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.069 10.949 9.150 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.094 12.008 9.922 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.820 10.212 8.905 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -0.408 9.178 9.009 1.00 0.00 H new ATOM 274 N ALA A 22 1.805 11.774 6.519 1.00 0.00 N ATOM 275 CA ALA A 22 3.053 12.255 5.937 1.00 0.00 C ATOM 276 C ALA A 22 2.802 13.413 4.979 1.00 0.00 C ATOM 277 O ALA A 22 3.531 14.407 4.986 1.00 0.00 O ATOM 278 CB ALA A 22 3.772 11.120 5.220 1.00 0.00 C ATOM 0 H ALA A 22 1.601 10.793 6.329 1.00 0.00 H new ATOM 0 HA ALA A 22 3.686 12.619 6.746 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.702 11.492 4.790 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.994 10.324 5.930 1.00 0.00 H new ATOM 0 HB3 ALA A 22 3.135 10.730 4.426 1.00 0.00 H new ATOM 284 N LEU A 23 1.769 13.282 4.156 1.00 0.00 N ATOM 285 CA LEU A 23 1.421 14.318 3.191 1.00 0.00 C ATOM 286 C LEU A 23 0.913 15.572 3.897 1.00 0.00 C ATOM 287 O LEU A 23 1.450 16.662 3.708 1.00 0.00 O ATOM 288 CB LEU A 23 0.361 13.802 2.216 1.00 0.00 C ATOM 289 CG LEU A 23 0.398 14.396 0.808 1.00 0.00 C ATOM 290 CD1 LEU A 23 1.638 13.925 0.063 1.00 0.00 C ATOM 291 CD2 LEU A 23 -0.861 14.023 0.039 1.00 0.00 C ATOM 0 H LEU A 23 1.156 12.467 4.137 1.00 0.00 H new ATOM 0 HA LEU A 23 2.321 14.577 2.634 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.467 12.720 2.135 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.623 13.995 2.644 1.00 0.00 H new ATOM 0 HG LEU A 23 0.440 15.482 0.893 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.648 14.358 -0.937 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.530 14.242 0.604 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.626 12.838 -0.012 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.818 14.454 -0.961 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.933 12.938 -0.036 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.735 14.409 0.563 1.00 0.00 H new ATOM 303 N GLU A 24 -0.124 15.405 4.713 1.00 0.00 N ATOM 304 CA GLU A 24 -0.703 16.523 5.447 1.00 0.00 C ATOM 305 C GLU A 24 0.367 17.263 6.247 1.00 0.00 C ATOM 306 O GLU A 24 0.336 18.487 6.365 1.00 0.00 O ATOM 307 CB GLU A 24 -1.806 16.029 6.386 1.00 0.00 C ATOM 308 CG GLU A 24 -1.291 15.566 7.739 1.00 0.00 C ATOM 309 CD GLU A 24 -2.410 15.274 8.719 1.00 0.00 C ATOM 310 OE1 GLU A 24 -3.438 15.980 8.676 1.00 0.00 O ATOM 311 OE2 GLU A 24 -2.257 14.337 9.531 1.00 0.00 O ATOM 0 H GLU A 24 -0.579 14.508 4.882 1.00 0.00 H new ATOM 0 HA GLU A 24 -1.134 17.215 4.723 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -2.529 16.830 6.537 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.337 15.206 5.908 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.686 14.669 7.606 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.638 16.332 8.157 1.00 0.00 H new ATOM 318 N LYS A 25 1.314 16.508 6.795 1.00 0.00 N ATOM 319 CA LYS A 25 2.395 17.088 7.583 1.00 0.00 C ATOM 320 C LYS A 25 3.452 17.713 6.678 1.00 0.00 C ATOM 321 O LYS A 25 3.672 18.925 6.710 1.00 0.00 O ATOM 322 CB LYS A 25 3.036 16.020 8.472 1.00 0.00 C ATOM 323 CG LYS A 25 3.806 16.591 9.650 1.00 0.00 C ATOM 324 CD LYS A 25 4.410 15.492 10.507 1.00 0.00 C ATOM 325 CE LYS A 25 5.166 16.063 11.696 1.00 0.00 C ATOM 326 NZ LYS A 25 4.280 16.870 12.581 1.00 0.00 N ATOM 0 H LYS A 25 1.354 15.493 6.708 1.00 0.00 H new ATOM 0 HA LYS A 25 1.973 17.870 8.213 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.257 15.355 8.846 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.710 15.413 7.868 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.598 17.246 9.285 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.141 17.204 10.258 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.620 14.830 10.861 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.085 14.887 9.902 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.609 15.249 12.270 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.987 16.685 11.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.752 17.028 13.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.082 17.786 12.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.387 16.360 12.736 1.00 0.00 H new ATOM 340 N TYR A 26 4.101 16.881 5.872 1.00 0.00 N ATOM 341 CA TYR A 26 5.136 17.352 4.960 1.00 0.00 C ATOM 342 C TYR A 26 4.518 17.971 3.709 1.00 0.00 C ATOM 343 O TYR A 26 4.660 19.167 3.459 1.00 0.00 O ATOM 344 CB TYR A 26 6.064 16.201 4.568 1.00 0.00 C ATOM 345 CG TYR A 26 7.210 15.994 5.531 1.00 0.00 C ATOM 346 CD1 TYR A 26 7.953 17.069 6.001 1.00 0.00 C ATOM 347 CD2 TYR A 26 7.550 14.721 5.974 1.00 0.00 C ATOM 348 CE1 TYR A 26 9.002 16.884 6.881 1.00 0.00 C ATOM 349 CE2 TYR A 26 8.596 14.525 6.855 1.00 0.00 C ATOM 350 CZ TYR A 26 9.320 15.610 7.304 1.00 0.00 C ATOM 351 OH TYR A 26 10.362 15.421 8.182 1.00 0.00 O ATOM 0 H TYR A 26 3.929 15.876 5.832 1.00 0.00 H new ATOM 0 HA TYR A 26 5.717 18.118 5.474 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.482 15.281 4.505 1.00 0.00 H new ATOM 0 HB3 TYR A 26 6.466 16.392 3.573 1.00 0.00 H new ATOM 0 HD1 TYR A 26 7.706 18.068 5.673 1.00 0.00 H new ATOM 0 HD2 TYR A 26 6.986 13.869 5.623 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.570 17.732 7.236 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.845 13.529 7.190 1.00 0.00 H new ATOM 0 HH TYR A 26 10.453 14.466 8.380 1.00 0.00 H new ATOM 361 N GLY A 27 3.832 17.144 2.925 1.00 0.00 N ATOM 362 CA GLY A 27 3.202 17.626 1.709 1.00 0.00 C ATOM 363 C GLY A 27 3.739 16.941 0.468 1.00 0.00 C ATOM 364 O GLY A 27 4.007 15.740 0.479 1.00 0.00 O ATOM 0 H GLY A 27 3.701 16.149 3.110 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.126 17.465 1.772 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.359 18.701 1.624 1.00 0.00 H new ATOM 368 N LYS A 28 3.893 17.706 -0.607 1.00 0.00 N ATOM 369 CA LYS A 28 4.400 17.166 -1.864 1.00 0.00 C ATOM 370 C LYS A 28 5.908 16.941 -1.791 1.00 0.00 C ATOM 371 O LYS A 28 6.649 17.345 -2.687 1.00 0.00 O ATOM 372 CB LYS A 28 4.072 18.114 -3.019 1.00 0.00 C ATOM 373 CG LYS A 28 2.611 18.531 -3.068 1.00 0.00 C ATOM 374 CD LYS A 28 1.791 17.587 -3.930 1.00 0.00 C ATOM 375 CE LYS A 28 1.203 16.450 -3.108 1.00 0.00 C ATOM 376 NZ LYS A 28 0.095 16.917 -2.228 1.00 0.00 N ATOM 0 H LYS A 28 3.674 18.702 -0.634 1.00 0.00 H new ATOM 0 HA LYS A 28 3.915 16.206 -2.040 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.693 19.006 -2.934 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.335 17.631 -3.960 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.203 18.550 -2.057 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.534 19.544 -3.462 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.987 18.141 -4.414 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.418 17.178 -4.722 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.833 15.672 -3.776 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.986 16.000 -2.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.211 16.510 -1.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.116 17.955 -2.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.816 16.612 -2.626 1.00 0.00 H new ATOM 390 N ASP A 29 6.352 16.293 -0.721 1.00 0.00 N ATOM 391 CA ASP A 29 7.770 16.011 -0.531 1.00 0.00 C ATOM 392 C ASP A 29 7.984 14.564 -0.097 1.00 0.00 C ATOM 393 O ASP A 29 8.194 14.285 1.083 1.00 0.00 O ATOM 394 CB ASP A 29 8.368 16.962 0.506 1.00 0.00 C ATOM 395 CG ASP A 29 9.837 17.242 0.257 1.00 0.00 C ATOM 396 OD1 ASP A 29 10.550 16.317 -0.184 1.00 0.00 O ATOM 397 OD2 ASP A 29 10.274 18.386 0.504 1.00 0.00 O ATOM 0 H ASP A 29 5.750 15.953 0.029 1.00 0.00 H new ATOM 0 HA ASP A 29 8.275 16.163 -1.485 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.815 17.901 0.494 1.00 0.00 H new ATOM 0 HB3 ASP A 29 8.247 16.533 1.501 1.00 0.00 H new ATOM 402 N PHE A 30 7.929 13.648 -1.058 1.00 0.00 N ATOM 403 CA PHE A 30 8.114 12.230 -0.774 1.00 0.00 C ATOM 404 C PHE A 30 9.438 11.987 -0.057 1.00 0.00 C ATOM 405 O PHE A 30 9.565 11.058 0.739 1.00 0.00 O ATOM 406 CB PHE A 30 8.065 11.418 -2.070 1.00 0.00 C ATOM 407 CG PHE A 30 6.976 11.851 -3.009 1.00 0.00 C ATOM 408 CD1 PHE A 30 5.696 12.096 -2.540 1.00 0.00 C ATOM 409 CD2 PHE A 30 7.233 12.015 -4.361 1.00 0.00 C ATOM 410 CE1 PHE A 30 4.691 12.493 -3.403 1.00 0.00 C ATOM 411 CE2 PHE A 30 6.233 12.413 -5.228 1.00 0.00 C ATOM 412 CZ PHE A 30 4.961 12.653 -4.748 1.00 0.00 C ATOM 0 H PHE A 30 7.758 13.862 -2.040 1.00 0.00 H new ATOM 0 HA PHE A 30 7.303 11.907 -0.121 1.00 0.00 H new ATOM 0 HB2 PHE A 30 9.026 11.501 -2.578 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.925 10.365 -1.824 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.480 11.976 -1.489 1.00 0.00 H new ATOM 0 HD2 PHE A 30 8.227 11.830 -4.742 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.696 12.678 -3.026 1.00 0.00 H new ATOM 0 HE2 PHE A 30 6.446 12.536 -6.280 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.178 12.965 -5.423 1.00 0.00 H new ATOM 422 N ASN A 31 10.424 12.830 -0.347 1.00 0.00 N ATOM 423 CA ASN A 31 11.740 12.707 0.268 1.00 0.00 C ATOM 424 C ASN A 31 11.643 12.811 1.788 1.00 0.00 C ATOM 425 O ASN A 31 11.963 11.864 2.507 1.00 0.00 O ATOM 426 CB ASN A 31 12.681 13.789 -0.268 1.00 0.00 C ATOM 427 CG ASN A 31 14.136 13.498 0.045 1.00 0.00 C ATOM 428 OD1 ASN A 31 14.443 12.709 0.939 1.00 0.00 O ATOM 429 ND2 ASN A 31 15.038 14.136 -0.689 1.00 0.00 N ATOM 0 H ASN A 31 10.336 13.605 -1.004 1.00 0.00 H new ATOM 0 HA ASN A 31 12.141 11.726 0.013 1.00 0.00 H new ATOM 0 HB2 ASN A 31 12.555 13.874 -1.347 1.00 0.00 H new ATOM 0 HB3 ASN A 31 12.405 14.752 0.162 1.00 0.00 H new ATOM 0 HD21 ASN A 31 16.032 13.981 -0.523 1.00 0.00 H new ATOM 0 HD22 ASN A 31 14.737 14.781 -1.420 1.00 0.00 H new ATOM 436 N ASP A 32 11.198 13.967 2.268 1.00 0.00 N ATOM 437 CA ASP A 32 11.055 14.195 3.702 1.00 0.00 C ATOM 438 C ASP A 32 10.387 13.002 4.378 1.00 0.00 C ATOM 439 O ASP A 32 10.811 12.565 5.448 1.00 0.00 O ATOM 440 CB ASP A 32 10.243 15.465 3.960 1.00 0.00 C ATOM 441 CG ASP A 32 11.062 16.726 3.762 1.00 0.00 C ATOM 442 OD1 ASP A 32 12.303 16.649 3.869 1.00 0.00 O ATOM 443 OD2 ASP A 32 10.460 17.789 3.501 1.00 0.00 O ATOM 0 H ASP A 32 10.930 14.761 1.686 1.00 0.00 H new ATOM 0 HA ASP A 32 12.051 14.319 4.126 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.383 15.485 3.291 1.00 0.00 H new ATOM 0 HB3 ASP A 32 9.854 15.444 4.978 1.00 0.00 H new ATOM 448 N ILE A 33 9.339 12.482 3.747 1.00 0.00 N ATOM 449 CA ILE A 33 8.612 11.340 4.289 1.00 0.00 C ATOM 450 C ILE A 33 9.475 10.083 4.276 1.00 0.00 C ATOM 451 O ILE A 33 9.923 9.615 5.324 1.00 0.00 O ATOM 452 CB ILE A 33 7.319 11.069 3.497 1.00 0.00 C ATOM 453 CG1 ILE A 33 6.384 12.278 3.576 1.00 0.00 C ATOM 454 CG2 ILE A 33 6.627 9.822 4.024 1.00 0.00 C ATOM 455 CD1 ILE A 33 5.415 12.369 2.419 1.00 0.00 C ATOM 0 H ILE A 33 8.975 12.833 2.861 1.00 0.00 H new ATOM 0 HA ILE A 33 8.353 11.590 5.318 1.00 0.00 H new ATOM 0 HB ILE A 33 7.579 10.902 2.452 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.821 12.231 4.508 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.983 13.188 3.611 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.715 9.644 3.454 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.293 8.965 3.921 1.00 0.00 H new ATOM 0 HG23 ILE A 33 6.376 9.962 5.076 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.784 13.249 2.541 1.00 0.00 H new ATOM 0 HD12 ILE A 33 5.971 12.448 1.484 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.791 11.476 2.396 1.00 0.00 H new ATOM 467 N ARG A 34 9.706 9.542 3.085 1.00 0.00 N ATOM 468 CA ARG A 34 10.516 8.339 2.935 1.00 0.00 C ATOM 469 C ARG A 34 11.791 8.436 3.768 1.00 0.00 C ATOM 470 O ARG A 34 12.407 7.423 4.097 1.00 0.00 O ATOM 471 CB ARG A 34 10.871 8.116 1.464 1.00 0.00 C ATOM 472 CG ARG A 34 11.813 6.945 1.236 1.00 0.00 C ATOM 473 CD ARG A 34 12.406 6.974 -0.165 1.00 0.00 C ATOM 474 NE ARG A 34 13.136 5.747 -0.475 1.00 0.00 N ATOM 475 CZ ARG A 34 14.326 5.451 0.035 1.00 0.00 C ATOM 476 NH1 ARG A 34 14.918 6.289 0.875 1.00 0.00 N ATOM 477 NH2 ARG A 34 14.926 4.315 -0.295 1.00 0.00 N ATOM 0 H ARG A 34 9.343 9.918 2.209 1.00 0.00 H new ATOM 0 HA ARG A 34 9.932 7.491 3.292 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.954 7.949 0.899 1.00 0.00 H new ATOM 0 HB3 ARG A 34 11.329 9.022 1.068 1.00 0.00 H new ATOM 0 HG2 ARG A 34 12.616 6.973 1.973 1.00 0.00 H new ATOM 0 HG3 ARG A 34 11.275 6.009 1.386 1.00 0.00 H new ATOM 0 HD2 ARG A 34 11.608 7.115 -0.894 1.00 0.00 H new ATOM 0 HD3 ARG A 34 13.077 7.828 -0.257 1.00 0.00 H new ATOM 0 HE ARG A 34 12.708 5.081 -1.118 1.00 0.00 H new ATOM 0 HH11 ARG A 34 14.459 7.163 1.131 1.00 0.00 H new ATOM 0 HH12 ARG A 34 15.832 6.059 1.265 1.00 0.00 H new ATOM 0 HH21 ARG A 34 14.473 3.668 -0.941 1.00 0.00 H new ATOM 0 HH22 ARG A 34 15.840 4.088 0.097 1.00 0.00 H new ATOM 491 N GLN A 35 12.181 9.662 4.104 1.00 0.00 N ATOM 492 CA GLN A 35 13.383 9.891 4.896 1.00 0.00 C ATOM 493 C GLN A 35 13.208 9.360 6.316 1.00 0.00 C ATOM 494 O GLN A 35 13.912 8.442 6.737 1.00 0.00 O ATOM 495 CB GLN A 35 13.719 11.382 4.934 1.00 0.00 C ATOM 496 CG GLN A 35 15.006 11.697 5.678 1.00 0.00 C ATOM 497 CD GLN A 35 15.579 13.051 5.306 1.00 0.00 C ATOM 498 OE1 GLN A 35 14.863 13.928 4.820 1.00 0.00 O ATOM 499 NE2 GLN A 35 16.875 13.229 5.533 1.00 0.00 N ATOM 0 H GLN A 35 11.682 10.511 3.840 1.00 0.00 H new ATOM 0 HA GLN A 35 14.206 9.353 4.425 1.00 0.00 H new ATOM 0 HB2 GLN A 35 13.799 11.754 3.913 1.00 0.00 H new ATOM 0 HB3 GLN A 35 12.896 11.919 5.405 1.00 0.00 H new ATOM 0 HG2 GLN A 35 14.817 11.669 6.751 1.00 0.00 H new ATOM 0 HG3 GLN A 35 15.744 10.923 5.464 1.00 0.00 H new ATOM 0 HE21 GLN A 35 17.430 12.475 5.937 1.00 0.00 H new ATOM 0 HE22 GLN A 35 17.315 14.120 5.303 1.00 0.00 H new ATOM 508 N ASP A 36 12.266 9.944 7.049 1.00 0.00 N ATOM 509 CA ASP A 36 11.998 9.530 8.421 1.00 0.00 C ATOM 510 C ASP A 36 10.732 8.684 8.496 1.00 0.00 C ATOM 511 O ASP A 36 10.773 7.520 8.896 1.00 0.00 O ATOM 512 CB ASP A 36 11.864 10.753 9.328 1.00 0.00 C ATOM 513 CG ASP A 36 13.202 11.232 9.857 1.00 0.00 C ATOM 514 OD1 ASP A 36 14.181 11.226 9.083 1.00 0.00 O ATOM 515 OD2 ASP A 36 13.269 11.614 11.045 1.00 0.00 O ATOM 0 H ASP A 36 11.675 10.706 6.716 1.00 0.00 H new ATOM 0 HA ASP A 36 12.838 8.925 8.762 1.00 0.00 H new ATOM 0 HB2 ASP A 36 11.385 11.561 8.775 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.211 10.510 10.166 1.00 0.00 H new ATOM 520 N PHE A 37 9.606 9.276 8.108 1.00 0.00 N ATOM 521 CA PHE A 37 8.327 8.578 8.133 1.00 0.00 C ATOM 522 C PHE A 37 8.505 7.105 7.777 1.00 0.00 C ATOM 523 O PHE A 37 8.227 6.220 8.588 1.00 0.00 O ATOM 524 CB PHE A 37 7.344 9.235 7.163 1.00 0.00 C ATOM 525 CG PHE A 37 6.516 10.319 7.789 1.00 0.00 C ATOM 526 CD1 PHE A 37 7.105 11.498 8.220 1.00 0.00 C ATOM 527 CD2 PHE A 37 5.149 10.161 7.949 1.00 0.00 C ATOM 528 CE1 PHE A 37 6.346 12.498 8.797 1.00 0.00 C ATOM 529 CE2 PHE A 37 4.385 11.158 8.524 1.00 0.00 C ATOM 530 CZ PHE A 37 4.984 12.327 8.951 1.00 0.00 C ATOM 0 H PHE A 37 9.555 10.238 7.773 1.00 0.00 H new ATOM 0 HA PHE A 37 7.925 8.643 9.144 1.00 0.00 H new ATOM 0 HB2 PHE A 37 7.899 9.653 6.323 1.00 0.00 H new ATOM 0 HB3 PHE A 37 6.681 8.471 6.758 1.00 0.00 H new ATOM 0 HD1 PHE A 37 8.170 11.636 8.103 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.675 9.248 7.620 1.00 0.00 H new ATOM 0 HE1 PHE A 37 6.817 13.412 9.127 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.320 11.023 8.640 1.00 0.00 H new ATOM 0 HZ PHE A 37 4.389 13.106 9.404 1.00 0.00 H new ATOM 540 N LEU A 38 8.968 6.849 6.559 1.00 0.00 N ATOM 541 CA LEU A 38 9.181 5.484 6.092 1.00 0.00 C ATOM 542 C LEU A 38 10.526 5.354 5.384 1.00 0.00 C ATOM 543 O LEU A 38 10.650 5.604 4.185 1.00 0.00 O ATOM 544 CB LEU A 38 8.054 5.062 5.150 1.00 0.00 C ATOM 545 CG LEU A 38 6.633 5.212 5.694 1.00 0.00 C ATOM 546 CD1 LEU A 38 5.647 5.440 4.558 1.00 0.00 C ATOM 547 CD2 LEU A 38 6.240 3.987 6.505 1.00 0.00 C ATOM 0 H LEU A 38 9.203 7.569 5.876 1.00 0.00 H new ATOM 0 HA LEU A 38 9.183 4.827 6.962 1.00 0.00 H new ATOM 0 HB2 LEU A 38 8.135 5.648 4.234 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.208 4.018 4.876 1.00 0.00 H new ATOM 0 HG LEU A 38 6.607 6.082 6.351 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.641 5.544 4.965 1.00 0.00 H new ATOM 0 HD12 LEU A 38 5.917 6.348 4.019 1.00 0.00 H new ATOM 0 HD13 LEU A 38 5.676 4.591 3.875 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.226 4.112 6.884 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.284 3.101 5.871 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.928 3.869 7.342 1.00 0.00 H new ATOM 559 N PRO A 39 11.559 4.954 6.142 1.00 0.00 N ATOM 560 CA PRO A 39 12.912 4.781 5.607 1.00 0.00 C ATOM 561 C PRO A 39 13.014 3.586 4.664 1.00 0.00 C ATOM 562 O PRO A 39 13.649 3.666 3.612 1.00 0.00 O ATOM 563 CB PRO A 39 13.761 4.547 6.860 1.00 0.00 C ATOM 564 CG PRO A 39 12.810 3.992 7.864 1.00 0.00 C ATOM 565 CD PRO A 39 11.483 4.640 7.578 1.00 0.00 C ATOM 0 HA PRO A 39 13.229 5.639 5.014 1.00 0.00 H new ATOM 0 HB2 PRO A 39 14.577 3.852 6.661 1.00 0.00 H new ATOM 0 HB3 PRO A 39 14.211 5.475 7.212 1.00 0.00 H new ATOM 0 HG2 PRO A 39 12.741 2.907 7.779 1.00 0.00 H new ATOM 0 HG3 PRO A 39 13.141 4.212 8.879 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.653 3.970 7.799 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.337 5.538 8.178 1.00 0.00 H new ATOM 573 N TRP A 40 12.385 2.481 5.047 1.00 0.00 N ATOM 574 CA TRP A 40 12.405 1.270 4.234 1.00 0.00 C ATOM 575 C TRP A 40 11.639 1.476 2.931 1.00 0.00 C ATOM 576 O TRP A 40 12.100 1.081 1.860 1.00 0.00 O ATOM 577 CB TRP A 40 11.806 0.098 5.013 1.00 0.00 C ATOM 578 CG TRP A 40 10.391 0.337 5.449 1.00 0.00 C ATOM 579 CD1 TRP A 40 9.260 0.117 4.717 1.00 0.00 C ATOM 580 CD2 TRP A 40 9.959 0.844 6.716 1.00 0.00 C ATOM 581 NE1 TRP A 40 8.150 0.456 5.453 1.00 0.00 N ATOM 582 CE2 TRP A 40 8.552 0.905 6.683 1.00 0.00 C ATOM 583 CE3 TRP A 40 10.623 1.252 7.877 1.00 0.00 C ATOM 584 CZ2 TRP A 40 7.801 1.356 7.765 1.00 0.00 C ATOM 585 CZ3 TRP A 40 9.877 1.701 8.948 1.00 0.00 C ATOM 586 CH2 TRP A 40 8.477 1.749 8.888 1.00 0.00 C ATOM 0 H TRP A 40 11.855 2.398 5.915 1.00 0.00 H new ATOM 0 HA TRP A 40 13.443 1.042 3.991 1.00 0.00 H new ATOM 0 HB2 TRP A 40 11.841 -0.798 4.393 1.00 0.00 H new ATOM 0 HB3 TRP A 40 12.421 -0.098 5.891 1.00 0.00 H new ATOM 0 HD1 TRP A 40 9.240 -0.267 3.708 1.00 0.00 H new ATOM 0 HE1 TRP A 40 7.183 0.385 5.135 1.00 0.00 H new ATOM 0 HE3 TRP A 40 11.701 1.216 7.935 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 6.723 1.394 7.720 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 10.381 2.021 9.848 1.00 0.00 H new ATOM 0 HH2 TRP A 40 7.922 2.103 9.744 1.00 0.00 H new ATOM 597 N LYS A 41 10.469 2.097 3.030 1.00 0.00 N ATOM 598 CA LYS A 41 9.640 2.357 1.860 1.00 0.00 C ATOM 599 C LYS A 41 10.455 3.012 0.749 1.00 0.00 C ATOM 600 O LYS A 41 11.508 3.597 1.003 1.00 0.00 O ATOM 601 CB LYS A 41 8.458 3.253 2.235 1.00 0.00 C ATOM 602 CG LYS A 41 7.381 2.537 3.032 1.00 0.00 C ATOM 603 CD LYS A 41 6.610 1.552 2.169 1.00 0.00 C ATOM 604 CE LYS A 41 6.023 0.423 3.001 1.00 0.00 C ATOM 605 NZ LYS A 41 5.071 -0.409 2.214 1.00 0.00 N ATOM 0 H LYS A 41 10.073 2.430 3.909 1.00 0.00 H new ATOM 0 HA LYS A 41 9.263 1.402 1.495 1.00 0.00 H new ATOM 0 HB2 LYS A 41 8.825 4.100 2.815 1.00 0.00 H new ATOM 0 HB3 LYS A 41 8.016 3.657 1.324 1.00 0.00 H new ATOM 0 HG2 LYS A 41 7.837 2.009 3.869 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.692 3.269 3.454 1.00 0.00 H new ATOM 0 HD2 LYS A 41 5.809 2.074 1.646 1.00 0.00 H new ATOM 0 HD3 LYS A 41 7.271 1.138 1.408 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.829 -0.206 3.379 1.00 0.00 H new ATOM 0 HE3 LYS A 41 5.510 0.839 3.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 4.693 -1.168 2.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 4.289 0.186 1.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 5.566 -0.827 1.401 1.00 0.00 H new ATOM 619 N SER A 42 9.962 2.911 -0.481 1.00 0.00 N ATOM 620 CA SER A 42 10.646 3.492 -1.629 1.00 0.00 C ATOM 621 C SER A 42 10.140 4.905 -1.905 1.00 0.00 C ATOM 622 O SER A 42 9.196 5.375 -1.268 1.00 0.00 O ATOM 623 CB SER A 42 10.445 2.615 -2.867 1.00 0.00 C ATOM 624 OG SER A 42 11.395 1.566 -2.907 1.00 0.00 O ATOM 0 H SER A 42 9.091 2.432 -0.708 1.00 0.00 H new ATOM 0 HA SER A 42 11.710 3.544 -1.399 1.00 0.00 H new ATOM 0 HB2 SER A 42 9.438 2.198 -2.862 1.00 0.00 H new ATOM 0 HB3 SER A 42 10.533 3.224 -3.767 1.00 0.00 H new ATOM 0 HG SER A 42 11.245 1.019 -3.706 1.00 0.00 H new ATOM 630 N LEU A 43 10.773 5.577 -2.861 1.00 0.00 N ATOM 631 CA LEU A 43 10.387 6.937 -3.223 1.00 0.00 C ATOM 632 C LEU A 43 9.063 6.944 -3.980 1.00 0.00 C ATOM 633 O LEU A 43 8.089 7.561 -3.545 1.00 0.00 O ATOM 634 CB LEU A 43 11.479 7.586 -4.077 1.00 0.00 C ATOM 635 CG LEU A 43 11.488 9.115 -4.105 1.00 0.00 C ATOM 636 CD1 LEU A 43 10.291 9.641 -4.882 1.00 0.00 C ATOM 637 CD2 LEU A 43 11.495 9.675 -2.690 1.00 0.00 C ATOM 0 H LEU A 43 11.555 5.203 -3.399 1.00 0.00 H new ATOM 0 HA LEU A 43 10.262 7.510 -2.305 1.00 0.00 H new ATOM 0 HB2 LEU A 43 12.448 7.243 -3.714 1.00 0.00 H new ATOM 0 HB3 LEU A 43 11.376 7.224 -5.100 1.00 0.00 H new ATOM 0 HG LEU A 43 12.397 9.445 -4.609 1.00 0.00 H new ATOM 0 HD11 LEU A 43 10.314 10.731 -4.891 1.00 0.00 H new ATOM 0 HD12 LEU A 43 10.329 9.268 -5.906 1.00 0.00 H new ATOM 0 HD13 LEU A 43 9.371 9.301 -4.407 1.00 0.00 H new ATOM 0 HD21 LEU A 43 11.501 10.764 -2.730 1.00 0.00 H new ATOM 0 HD22 LEU A 43 10.605 9.336 -2.160 1.00 0.00 H new ATOM 0 HD23 LEU A 43 12.384 9.326 -2.165 1.00 0.00 H new ATOM 649 N THR A 44 9.032 6.253 -5.115 1.00 0.00 N ATOM 650 CA THR A 44 7.827 6.178 -5.932 1.00 0.00 C ATOM 651 C THR A 44 6.740 5.367 -5.235 1.00 0.00 C ATOM 652 O THR A 44 5.588 5.795 -5.154 1.00 0.00 O ATOM 653 CB THR A 44 8.118 5.551 -7.308 1.00 0.00 C ATOM 654 OG1 THR A 44 9.431 5.918 -7.745 1.00 0.00 O ATOM 655 CG2 THR A 44 7.091 6.000 -8.336 1.00 0.00 C ATOM 0 H THR A 44 9.828 5.737 -5.490 1.00 0.00 H new ATOM 0 HA THR A 44 7.478 7.201 -6.075 1.00 0.00 H new ATOM 0 HB THR A 44 8.058 4.467 -7.209 1.00 0.00 H new ATOM 0 HG1 THR A 44 9.609 5.514 -8.620 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.318 5.544 -9.300 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.096 5.693 -8.014 1.00 0.00 H new ATOM 0 HG23 THR A 44 7.122 7.085 -8.432 1.00 0.00 H new ATOM 663 N SER A 45 7.112 4.194 -4.734 1.00 0.00 N ATOM 664 CA SER A 45 6.168 3.321 -4.048 1.00 0.00 C ATOM 665 C SER A 45 5.197 4.134 -3.196 1.00 0.00 C ATOM 666 O SER A 45 3.982 3.960 -3.287 1.00 0.00 O ATOM 667 CB SER A 45 6.916 2.315 -3.170 1.00 0.00 C ATOM 668 OG SER A 45 7.659 1.403 -3.959 1.00 0.00 O ATOM 0 H SER A 45 8.062 3.826 -4.790 1.00 0.00 H new ATOM 0 HA SER A 45 5.597 2.780 -4.802 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.586 2.846 -2.494 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.205 1.769 -2.550 1.00 0.00 H new ATOM 0 HG SER A 45 8.064 0.724 -3.380 1.00 0.00 H new ATOM 674 N ILE A 46 5.743 5.020 -2.371 1.00 0.00 N ATOM 675 CA ILE A 46 4.927 5.861 -1.505 1.00 0.00 C ATOM 676 C ILE A 46 3.984 6.739 -2.320 1.00 0.00 C ATOM 677 O ILE A 46 2.853 7.002 -1.911 1.00 0.00 O ATOM 678 CB ILE A 46 5.799 6.758 -0.607 1.00 0.00 C ATOM 679 CG1 ILE A 46 6.708 5.903 0.278 1.00 0.00 C ATOM 680 CG2 ILE A 46 4.923 7.665 0.245 1.00 0.00 C ATOM 681 CD1 ILE A 46 7.830 6.683 0.924 1.00 0.00 C ATOM 0 H ILE A 46 6.748 5.174 -2.284 1.00 0.00 H new ATOM 0 HA ILE A 46 4.341 5.191 -0.876 1.00 0.00 H new ATOM 0 HB ILE A 46 6.426 7.383 -1.243 1.00 0.00 H new ATOM 0 HG12 ILE A 46 6.107 5.435 1.057 1.00 0.00 H new ATOM 0 HG13 ILE A 46 7.134 5.099 -0.322 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.553 8.293 0.874 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.314 8.296 -0.403 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.273 7.057 0.874 1.00 0.00 H new ATOM 0 HD11 ILE A 46 8.433 6.013 1.536 1.00 0.00 H new ATOM 0 HD12 ILE A 46 8.455 7.129 0.151 1.00 0.00 H new ATOM 0 HD13 ILE A 46 7.412 7.470 1.551 1.00 0.00 H new ATOM 693 N ILE A 47 4.456 7.189 -3.478 1.00 0.00 N ATOM 694 CA ILE A 47 3.655 8.036 -4.353 1.00 0.00 C ATOM 695 C ILE A 47 2.419 7.295 -4.852 1.00 0.00 C ATOM 696 O ILE A 47 1.313 7.836 -4.841 1.00 0.00 O ATOM 697 CB ILE A 47 4.470 8.525 -5.564 1.00 0.00 C ATOM 698 CG1 ILE A 47 5.673 9.349 -5.098 1.00 0.00 C ATOM 699 CG2 ILE A 47 3.591 9.344 -6.498 1.00 0.00 C ATOM 700 CD1 ILE A 47 6.684 9.613 -6.191 1.00 0.00 C ATOM 0 H ILE A 47 5.390 6.981 -3.832 1.00 0.00 H new ATOM 0 HA ILE A 47 3.346 8.898 -3.762 1.00 0.00 H new ATOM 0 HB ILE A 47 4.838 7.656 -6.110 1.00 0.00 H new ATOM 0 HG12 ILE A 47 5.320 10.302 -4.703 1.00 0.00 H new ATOM 0 HG13 ILE A 47 6.165 8.827 -4.277 1.00 0.00 H new ATOM 0 HG21 ILE A 47 4.181 9.683 -7.349 1.00 0.00 H new ATOM 0 HG22 ILE A 47 2.764 8.729 -6.852 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.197 10.208 -5.963 1.00 0.00 H new ATOM 0 HD11 ILE A 47 7.509 10.202 -5.789 1.00 0.00 H new ATOM 0 HD12 ILE A 47 7.066 8.665 -6.570 1.00 0.00 H new ATOM 0 HD13 ILE A 47 6.207 10.163 -7.002 1.00 0.00 H new ATOM 712 N GLU A 48 2.615 6.054 -5.288 1.00 0.00 N ATOM 713 CA GLU A 48 1.514 5.240 -5.789 1.00 0.00 C ATOM 714 C GLU A 48 0.279 5.390 -4.907 1.00 0.00 C ATOM 715 O GLU A 48 -0.832 5.577 -5.402 1.00 0.00 O ATOM 716 CB GLU A 48 1.930 3.769 -5.857 1.00 0.00 C ATOM 717 CG GLU A 48 2.696 3.410 -7.120 1.00 0.00 C ATOM 718 CD GLU A 48 3.099 1.949 -7.163 1.00 0.00 C ATOM 719 OE1 GLU A 48 4.185 1.619 -6.639 1.00 0.00 O ATOM 720 OE2 GLU A 48 2.332 1.137 -7.720 1.00 0.00 O ATOM 0 H GLU A 48 3.524 5.592 -5.304 1.00 0.00 H new ATOM 0 HA GLU A 48 1.266 5.588 -6.792 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.546 3.534 -4.989 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.039 3.145 -5.793 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.081 3.639 -7.991 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.589 4.031 -7.188 1.00 0.00 H new ATOM 727 N TYR A 49 0.482 5.306 -3.596 1.00 0.00 N ATOM 728 CA TYR A 49 -0.616 5.429 -2.644 1.00 0.00 C ATOM 729 C TYR A 49 -1.386 6.727 -2.865 1.00 0.00 C ATOM 730 O TYR A 49 -2.617 6.744 -2.840 1.00 0.00 O ATOM 731 CB TYR A 49 -0.082 5.378 -1.211 1.00 0.00 C ATOM 732 CG TYR A 49 -1.088 4.858 -0.209 1.00 0.00 C ATOM 733 CD1 TYR A 49 -2.119 5.667 0.255 1.00 0.00 C ATOM 734 CD2 TYR A 49 -1.009 3.557 0.274 1.00 0.00 C ATOM 735 CE1 TYR A 49 -3.040 5.195 1.171 1.00 0.00 C ATOM 736 CE2 TYR A 49 -1.926 3.078 1.189 1.00 0.00 C ATOM 737 CZ TYR A 49 -2.939 3.900 1.634 1.00 0.00 C ATOM 738 OH TYR A 49 -3.854 3.427 2.546 1.00 0.00 O ATOM 0 H TYR A 49 1.396 5.153 -3.169 1.00 0.00 H new ATOM 0 HA TYR A 49 -1.297 4.593 -2.802 1.00 0.00 H new ATOM 0 HB2 TYR A 49 0.805 4.745 -1.185 1.00 0.00 H new ATOM 0 HB3 TYR A 49 0.231 6.379 -0.913 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -2.202 6.681 -0.106 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -0.217 2.910 -0.072 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -3.834 5.837 1.522 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -1.850 2.064 1.554 1.00 0.00 H new ATOM 0 HH TYR A 49 -3.796 2.450 2.590 1.00 0.00 H new ATOM 748 N TYR A 50 -0.653 7.813 -3.085 1.00 0.00 N ATOM 749 CA TYR A 50 -1.266 9.117 -3.310 1.00 0.00 C ATOM 750 C TYR A 50 -2.488 8.995 -4.215 1.00 0.00 C ATOM 751 O TYR A 50 -3.577 9.456 -3.871 1.00 0.00 O ATOM 752 CB TYR A 50 -0.252 10.080 -3.929 1.00 0.00 C ATOM 753 CG TYR A 50 -0.813 11.458 -4.199 1.00 0.00 C ATOM 754 CD1 TYR A 50 -1.174 12.300 -3.154 1.00 0.00 C ATOM 755 CD2 TYR A 50 -0.982 11.918 -5.500 1.00 0.00 C ATOM 756 CE1 TYR A 50 -1.687 13.560 -3.396 1.00 0.00 C ATOM 757 CE2 TYR A 50 -1.493 13.176 -5.751 1.00 0.00 C ATOM 758 CZ TYR A 50 -1.845 13.993 -4.696 1.00 0.00 C ATOM 759 OH TYR A 50 -2.356 15.247 -4.943 1.00 0.00 O ATOM 0 H TYR A 50 0.367 7.816 -3.112 1.00 0.00 H new ATOM 0 HA TYR A 50 -1.589 9.511 -2.346 1.00 0.00 H new ATOM 0 HB2 TYR A 50 0.605 10.170 -3.262 1.00 0.00 H new ATOM 0 HB3 TYR A 50 0.115 9.657 -4.864 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -1.051 11.964 -2.135 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -0.709 11.281 -6.328 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -1.963 14.202 -2.572 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -1.617 13.519 -6.768 1.00 0.00 H new ATOM 0 HH TYR A 50 -2.402 15.397 -5.910 1.00 0.00 H new