USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=10 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 42 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 45 SER OG : rot 180:sc= -0.674 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 CYS SG : rot 7:sc= 0.00436 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -160:sc= -0.0725 (180deg=-0.485) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N SER A 12 0.408 -1.858 4.766 1.00 0.00 N ATOM 138 CA SER A 12 -0.174 -2.258 6.043 1.00 0.00 C ATOM 139 C SER A 12 -0.800 -1.060 6.752 1.00 0.00 C ATOM 140 O SER A 12 -0.422 0.086 6.510 1.00 0.00 O ATOM 141 CB SER A 12 0.891 -2.895 6.936 1.00 0.00 C ATOM 142 OG SER A 12 1.147 -4.234 6.549 1.00 0.00 O ATOM 0 HA SER A 12 -0.956 -2.991 5.845 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.812 -2.315 6.880 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.561 -2.870 7.975 1.00 0.00 H new ATOM 0 HG SER A 12 1.833 -4.618 7.134 1.00 0.00 H new ATOM 148 N ALA A 13 -1.759 -1.336 7.630 1.00 0.00 N ATOM 149 CA ALA A 13 -2.436 -0.283 8.377 1.00 0.00 C ATOM 150 C ALA A 13 -1.462 0.819 8.779 1.00 0.00 C ATOM 151 O ALA A 13 -1.613 1.972 8.374 1.00 0.00 O ATOM 152 CB ALA A 13 -3.117 -0.863 9.608 1.00 0.00 C ATOM 0 H ALA A 13 -2.084 -2.279 7.841 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.194 0.157 7.729 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.618 -0.065 10.156 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.850 -1.609 9.301 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -2.371 -1.331 10.250 1.00 0.00 H new ATOM 158 N SER A 14 -0.462 0.457 9.576 1.00 0.00 N ATOM 159 CA SER A 14 0.535 1.417 10.036 1.00 0.00 C ATOM 160 C SER A 14 0.983 2.324 8.895 1.00 0.00 C ATOM 161 O SER A 14 0.967 3.547 9.018 1.00 0.00 O ATOM 162 CB SER A 14 1.742 0.686 10.627 1.00 0.00 C ATOM 163 OG SER A 14 2.788 1.594 10.932 1.00 0.00 O ATOM 0 H SER A 14 -0.320 -0.494 9.917 1.00 0.00 H new ATOM 0 HA SER A 14 0.079 2.035 10.810 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.443 0.154 11.530 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.100 -0.062 9.920 1.00 0.00 H new ATOM 0 HG SER A 14 3.547 1.103 11.310 1.00 0.00 H new ATOM 169 N GLU A 15 1.382 1.713 7.784 1.00 0.00 N ATOM 170 CA GLU A 15 1.835 2.465 6.620 1.00 0.00 C ATOM 171 C GLU A 15 0.721 3.357 6.080 1.00 0.00 C ATOM 172 O GLU A 15 0.893 4.568 5.942 1.00 0.00 O ATOM 173 CB GLU A 15 2.315 1.511 5.523 1.00 0.00 C ATOM 174 CG GLU A 15 3.578 0.748 5.890 1.00 0.00 C ATOM 175 CD GLU A 15 3.711 -0.557 5.130 1.00 0.00 C ATOM 176 OE1 GLU A 15 3.936 -0.508 3.903 1.00 0.00 O ATOM 177 OE2 GLU A 15 3.592 -1.626 5.763 1.00 0.00 O ATOM 0 H GLU A 15 1.401 0.700 7.666 1.00 0.00 H new ATOM 0 HA GLU A 15 2.666 3.098 6.931 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.521 0.798 5.300 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.496 2.081 4.612 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.448 1.373 5.687 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.576 0.542 6.960 1.00 0.00 H new ATOM 184 N ALA A 16 -0.421 2.750 5.777 1.00 0.00 N ATOM 185 CA ALA A 16 -1.564 3.489 5.254 1.00 0.00 C ATOM 186 C ALA A 16 -1.801 4.767 6.050 1.00 0.00 C ATOM 187 O ALA A 16 -1.727 5.870 5.508 1.00 0.00 O ATOM 188 CB ALA A 16 -2.809 2.614 5.272 1.00 0.00 C ATOM 0 H ALA A 16 -0.580 1.748 5.885 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.345 3.770 4.224 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.655 3.177 4.879 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.642 1.731 4.654 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.022 2.306 6.295 1.00 0.00 H new ATOM 194 N CYS A 17 -2.090 4.612 7.338 1.00 0.00 N ATOM 195 CA CYS A 17 -2.340 5.755 8.208 1.00 0.00 C ATOM 196 C CYS A 17 -1.234 6.797 8.070 1.00 0.00 C ATOM 197 O CYS A 17 -1.476 7.917 7.618 1.00 0.00 O ATOM 198 CB CYS A 17 -2.448 5.299 9.665 1.00 0.00 C ATOM 199 SG CYS A 17 -2.683 6.649 10.846 1.00 0.00 S ATOM 0 H CYS A 17 -2.157 3.706 7.802 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.283 6.211 7.906 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.281 4.602 9.756 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.544 4.751 9.931 1.00 0.00 H new ATOM 0 HG CYS A 17 -2.862 7.764 10.201 1.00 0.00 H new ATOM 205 N LEU A 18 -0.022 6.421 8.463 1.00 0.00 N ATOM 206 CA LEU A 18 1.121 7.325 8.383 1.00 0.00 C ATOM 207 C LEU A 18 1.061 8.169 7.115 1.00 0.00 C ATOM 208 O LEU A 18 0.976 9.395 7.178 1.00 0.00 O ATOM 209 CB LEU A 18 2.427 6.529 8.419 1.00 0.00 C ATOM 210 CG LEU A 18 2.990 6.222 9.807 1.00 0.00 C ATOM 211 CD1 LEU A 18 3.850 4.968 9.770 1.00 0.00 C ATOM 212 CD2 LEU A 18 3.791 7.405 10.331 1.00 0.00 C ATOM 0 H LEU A 18 0.195 5.498 8.840 1.00 0.00 H new ATOM 0 HA LEU A 18 1.085 7.994 9.243 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.268 5.585 7.897 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.181 7.081 7.857 1.00 0.00 H new ATOM 0 HG LEU A 18 2.155 6.045 10.485 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.242 4.766 10.767 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.247 4.123 9.439 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.679 5.116 9.078 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.184 7.169 11.320 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.618 7.614 9.652 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.146 8.281 10.397 1.00 0.00 H new ATOM 224 N PHE A 19 1.103 7.505 5.966 1.00 0.00 N ATOM 225 CA PHE A 19 1.052 8.195 4.682 1.00 0.00 C ATOM 226 C PHE A 19 0.109 9.393 4.745 1.00 0.00 C ATOM 227 O PHE A 19 0.535 10.539 4.607 1.00 0.00 O ATOM 228 CB PHE A 19 0.601 7.234 3.579 1.00 0.00 C ATOM 229 CG PHE A 19 0.388 7.903 2.252 1.00 0.00 C ATOM 230 CD1 PHE A 19 1.426 8.570 1.622 1.00 0.00 C ATOM 231 CD2 PHE A 19 -0.851 7.864 1.633 1.00 0.00 C ATOM 232 CE1 PHE A 19 1.233 9.186 0.400 1.00 0.00 C ATOM 233 CE2 PHE A 19 -1.050 8.477 0.410 1.00 0.00 C ATOM 234 CZ PHE A 19 -0.007 9.140 -0.206 1.00 0.00 C ATOM 0 H PHE A 19 1.172 6.490 5.897 1.00 0.00 H new ATOM 0 HA PHE A 19 2.055 8.556 4.452 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.348 6.448 3.465 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.326 6.750 3.886 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.398 8.609 2.092 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.671 7.349 2.111 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.051 9.703 -0.080 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.020 8.437 -0.063 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.161 9.622 -1.160 1.00 0.00 H new ATOM 244 N GLU A 20 -1.174 9.117 4.953 1.00 0.00 N ATOM 245 CA GLU A 20 -2.178 10.171 5.034 1.00 0.00 C ATOM 246 C GLU A 20 -1.664 11.351 5.854 1.00 0.00 C ATOM 247 O GLU A 20 -1.800 12.506 5.450 1.00 0.00 O ATOM 248 CB GLU A 20 -3.470 9.631 5.652 1.00 0.00 C ATOM 249 CG GLU A 20 -4.343 8.870 4.668 1.00 0.00 C ATOM 250 CD GLU A 20 -5.745 8.633 5.195 1.00 0.00 C ATOM 251 OE1 GLU A 20 -6.354 9.593 5.713 1.00 0.00 O ATOM 252 OE2 GLU A 20 -6.234 7.489 5.091 1.00 0.00 O ATOM 0 H GLU A 20 -1.543 8.173 5.068 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.385 10.517 4.021 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.218 8.974 6.485 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -4.041 10.463 6.064 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.400 9.426 3.732 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.877 7.911 4.441 1.00 0.00 H new ATOM 259 N GLU A 21 -1.074 11.050 7.006 1.00 0.00 N ATOM 260 CA GLU A 21 -0.541 12.086 7.884 1.00 0.00 C ATOM 261 C GLU A 21 0.626 12.813 7.220 1.00 0.00 C ATOM 262 O GLU A 21 0.661 14.042 7.175 1.00 0.00 O ATOM 263 CB GLU A 21 -0.087 11.477 9.212 1.00 0.00 C ATOM 264 CG GLU A 21 -0.916 10.279 9.646 1.00 0.00 C ATOM 265 CD GLU A 21 -2.406 10.555 9.605 1.00 0.00 C ATOM 266 OE1 GLU A 21 -2.857 11.236 8.660 1.00 0.00 O ATOM 267 OE2 GLU A 21 -3.121 10.090 10.517 1.00 0.00 O ATOM 0 H GLU A 21 -0.953 10.099 7.353 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.335 12.807 8.077 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.957 11.174 9.126 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.134 12.241 9.988 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.689 9.432 8.999 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -0.631 9.992 10.658 1.00 0.00 H new ATOM 274 N ALA A 22 1.581 12.043 6.708 1.00 0.00 N ATOM 275 CA ALA A 22 2.748 12.612 6.047 1.00 0.00 C ATOM 276 C ALA A 22 2.352 13.760 5.124 1.00 0.00 C ATOM 277 O ALA A 22 2.829 14.886 5.276 1.00 0.00 O ATOM 278 CB ALA A 22 3.490 11.537 5.266 1.00 0.00 C ATOM 0 H ALA A 22 1.569 11.024 6.739 1.00 0.00 H new ATOM 0 HA ALA A 22 3.411 13.010 6.815 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.359 11.977 4.778 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.816 10.751 5.948 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.827 11.112 4.513 1.00 0.00 H new ATOM 284 N LEU A 23 1.477 13.468 4.169 1.00 0.00 N ATOM 285 CA LEU A 23 1.016 14.476 3.219 1.00 0.00 C ATOM 286 C LEU A 23 0.486 15.708 3.948 1.00 0.00 C ATOM 287 O LEU A 23 0.476 16.808 3.398 1.00 0.00 O ATOM 288 CB LEU A 23 -0.074 13.896 2.317 1.00 0.00 C ATOM 289 CG LEU A 23 -0.157 14.477 0.906 1.00 0.00 C ATOM 290 CD1 LEU A 23 1.100 14.148 0.117 1.00 0.00 C ATOM 291 CD2 LEU A 23 -1.393 13.956 0.185 1.00 0.00 C ATOM 0 H LEU A 23 1.072 12.542 4.031 1.00 0.00 H new ATOM 0 HA LEU A 23 1.865 14.776 2.605 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.083 12.820 2.237 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.037 14.042 2.806 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.237 15.561 0.986 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.022 14.570 -0.885 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.968 14.571 0.622 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.213 13.066 0.047 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.435 14.381 -0.818 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.344 12.869 0.117 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.286 14.245 0.739 1.00 0.00 H new ATOM 303 N GLU A 24 0.047 15.512 5.188 1.00 0.00 N ATOM 304 CA GLU A 24 -0.482 16.608 5.991 1.00 0.00 C ATOM 305 C GLU A 24 0.635 17.313 6.753 1.00 0.00 C ATOM 306 O GLU A 24 0.606 18.530 6.936 1.00 0.00 O ATOM 307 CB GLU A 24 -1.535 16.087 6.971 1.00 0.00 C ATOM 308 CG GLU A 24 -2.766 15.509 6.294 1.00 0.00 C ATOM 309 CD GLU A 24 -4.015 15.639 7.143 1.00 0.00 C ATOM 310 OE1 GLU A 24 -4.376 16.781 7.495 1.00 0.00 O ATOM 311 OE2 GLU A 24 -4.632 14.599 7.456 1.00 0.00 O ATOM 0 H GLU A 24 0.047 14.606 5.657 1.00 0.00 H new ATOM 0 HA GLU A 24 -0.947 17.328 5.317 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.084 15.320 7.601 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.841 16.901 7.628 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.924 16.016 5.342 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.592 14.457 6.070 1.00 0.00 H new ATOM 318 N LYS A 25 1.620 16.540 7.198 1.00 0.00 N ATOM 319 CA LYS A 25 2.748 17.088 7.941 1.00 0.00 C ATOM 320 C LYS A 25 3.751 17.746 6.999 1.00 0.00 C ATOM 321 O LYS A 25 3.978 18.955 7.063 1.00 0.00 O ATOM 322 CB LYS A 25 3.438 15.986 8.748 1.00 0.00 C ATOM 323 CG LYS A 25 4.686 16.455 9.474 1.00 0.00 C ATOM 324 CD LYS A 25 4.925 15.656 10.745 1.00 0.00 C ATOM 325 CE LYS A 25 5.691 16.468 11.778 1.00 0.00 C ATOM 326 NZ LYS A 25 4.807 17.425 12.499 1.00 0.00 N ATOM 0 H LYS A 25 1.660 15.531 7.057 1.00 0.00 H new ATOM 0 HA LYS A 25 2.366 17.846 8.625 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.733 15.585 9.476 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.703 15.168 8.078 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.549 16.359 8.815 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.589 17.512 9.721 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.969 15.342 11.164 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.482 14.750 10.507 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.158 15.794 12.496 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.494 17.016 11.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.367 17.959 13.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.381 18.085 11.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.055 16.901 12.990 1.00 0.00 H new ATOM 340 N TYR A 26 4.349 16.945 6.124 1.00 0.00 N ATOM 341 CA TYR A 26 5.329 17.449 5.170 1.00 0.00 C ATOM 342 C TYR A 26 4.639 18.076 3.962 1.00 0.00 C ATOM 343 O TYR A 26 4.761 19.276 3.715 1.00 0.00 O ATOM 344 CB TYR A 26 6.255 16.321 4.713 1.00 0.00 C ATOM 345 CG TYR A 26 7.412 16.070 5.653 1.00 0.00 C ATOM 346 CD1 TYR A 26 8.221 17.115 6.086 1.00 0.00 C ATOM 347 CD2 TYR A 26 7.697 14.790 6.109 1.00 0.00 C ATOM 348 CE1 TYR A 26 9.280 16.889 6.944 1.00 0.00 C ATOM 349 CE2 TYR A 26 8.753 14.555 6.969 1.00 0.00 C ATOM 350 CZ TYR A 26 9.542 15.608 7.382 1.00 0.00 C ATOM 351 OH TYR A 26 10.595 15.381 8.239 1.00 0.00 O ATOM 0 H TYR A 26 4.172 15.943 6.056 1.00 0.00 H new ATOM 0 HA TYR A 26 5.921 18.217 5.668 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.674 15.404 4.612 1.00 0.00 H new ATOM 0 HB3 TYR A 26 6.646 16.561 3.724 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.018 18.120 5.746 1.00 0.00 H new ATOM 0 HD2 TYR A 26 7.082 13.963 5.786 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.899 17.711 7.270 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.959 13.553 7.315 1.00 0.00 H new ATOM 0 HH TYR A 26 10.643 14.426 8.453 1.00 0.00 H new ATOM 361 N GLY A 27 3.912 17.255 3.211 1.00 0.00 N ATOM 362 CA GLY A 27 3.212 17.746 2.037 1.00 0.00 C ATOM 363 C GLY A 27 3.574 16.975 0.782 1.00 0.00 C ATOM 364 O GLY A 27 3.808 15.768 0.832 1.00 0.00 O ATOM 0 H GLY A 27 3.795 16.258 3.394 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.137 17.679 2.204 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.447 18.801 1.892 1.00 0.00 H new ATOM 368 N LYS A 28 3.618 17.674 -0.346 1.00 0.00 N ATOM 369 CA LYS A 28 3.952 17.050 -1.621 1.00 0.00 C ATOM 370 C LYS A 28 5.451 16.782 -1.718 1.00 0.00 C ATOM 371 O LYS A 28 6.086 17.110 -2.721 1.00 0.00 O ATOM 372 CB LYS A 28 3.506 17.942 -2.782 1.00 0.00 C ATOM 373 CG LYS A 28 1.999 18.002 -2.959 1.00 0.00 C ATOM 374 CD LYS A 28 1.472 16.769 -3.675 1.00 0.00 C ATOM 375 CE LYS A 28 1.771 16.821 -5.166 1.00 0.00 C ATOM 376 NZ LYS A 28 1.059 17.946 -5.835 1.00 0.00 N ATOM 0 H LYS A 28 3.426 18.674 -0.404 1.00 0.00 H new ATOM 0 HA LYS A 28 3.425 16.098 -1.681 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.885 18.951 -2.620 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.957 17.576 -3.704 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.520 18.090 -1.984 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.734 18.894 -3.526 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.923 15.875 -3.243 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.396 16.689 -3.521 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.845 16.929 -5.318 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.477 15.879 -5.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.003 17.762 -6.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.099 18.030 -5.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.578 18.832 -5.671 1.00 0.00 H new ATOM 390 N ASP A 29 6.008 16.182 -0.673 1.00 0.00 N ATOM 391 CA ASP A 29 7.432 15.866 -0.642 1.00 0.00 C ATOM 392 C ASP A 29 7.663 14.444 -0.141 1.00 0.00 C ATOM 393 O ASP A 29 7.815 14.214 1.058 1.00 0.00 O ATOM 394 CB ASP A 29 8.177 16.861 0.249 1.00 0.00 C ATOM 395 CG ASP A 29 8.655 18.080 -0.516 1.00 0.00 C ATOM 396 OD1 ASP A 29 7.880 18.601 -1.345 1.00 0.00 O ATOM 397 OD2 ASP A 29 9.804 18.511 -0.286 1.00 0.00 O ATOM 0 H ASP A 29 5.496 15.904 0.164 1.00 0.00 H new ATOM 0 HA ASP A 29 7.818 15.940 -1.659 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.522 17.179 1.060 1.00 0.00 H new ATOM 0 HB3 ASP A 29 9.033 16.364 0.706 1.00 0.00 H new ATOM 402 N PHE A 30 7.687 13.492 -1.070 1.00 0.00 N ATOM 403 CA PHE A 30 7.897 12.091 -0.723 1.00 0.00 C ATOM 404 C PHE A 30 9.283 11.883 -0.119 1.00 0.00 C ATOM 405 O PHE A 30 9.446 11.134 0.843 1.00 0.00 O ATOM 406 CB PHE A 30 7.729 11.207 -1.959 1.00 0.00 C ATOM 407 CG PHE A 30 6.757 11.759 -2.963 1.00 0.00 C ATOM 408 CD1 PHE A 30 5.468 12.099 -2.585 1.00 0.00 C ATOM 409 CD2 PHE A 30 7.133 11.939 -4.285 1.00 0.00 C ATOM 410 CE1 PHE A 30 4.572 12.606 -3.508 1.00 0.00 C ATOM 411 CE2 PHE A 30 6.242 12.446 -5.211 1.00 0.00 C ATOM 412 CZ PHE A 30 4.960 12.781 -4.821 1.00 0.00 C ATOM 0 H PHE A 30 7.564 13.666 -2.068 1.00 0.00 H new ATOM 0 HA PHE A 30 7.150 11.810 0.020 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.700 11.077 -2.438 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.394 10.218 -1.646 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.160 11.967 -1.558 1.00 0.00 H new ATOM 0 HD2 PHE A 30 8.135 11.680 -4.595 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.569 12.865 -3.202 1.00 0.00 H new ATOM 0 HE2 PHE A 30 6.547 12.580 -6.238 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.262 13.179 -5.543 1.00 0.00 H new ATOM 422 N ASN A 31 10.278 12.551 -0.692 1.00 0.00 N ATOM 423 CA ASN A 31 11.651 12.438 -0.212 1.00 0.00 C ATOM 424 C ASN A 31 11.704 12.527 1.310 1.00 0.00 C ATOM 425 O ASN A 31 11.996 11.542 1.989 1.00 0.00 O ATOM 426 CB ASN A 31 12.520 13.537 -0.827 1.00 0.00 C ATOM 427 CG ASN A 31 13.981 13.401 -0.445 1.00 0.00 C ATOM 428 OD1 ASN A 31 14.463 14.080 0.462 1.00 0.00 O ATOM 429 ND2 ASN A 31 14.694 12.519 -1.136 1.00 0.00 N ATOM 0 H ASN A 31 10.160 13.176 -1.489 1.00 0.00 H new ATOM 0 HA ASN A 31 12.037 11.465 -0.516 1.00 0.00 H new ATOM 0 HB2 ASN A 31 12.427 13.505 -1.913 1.00 0.00 H new ATOM 0 HB3 ASN A 31 12.152 14.511 -0.504 1.00 0.00 H new ATOM 0 HD21 ASN A 31 15.682 12.383 -0.923 1.00 0.00 H new ATOM 0 HD22 ASN A 31 14.253 11.978 -1.880 1.00 0.00 H new ATOM 436 N ASP A 32 11.418 13.711 1.839 1.00 0.00 N ATOM 437 CA ASP A 32 11.431 13.928 3.282 1.00 0.00 C ATOM 438 C ASP A 32 10.754 12.772 4.011 1.00 0.00 C ATOM 439 O ASP A 32 11.338 12.165 4.909 1.00 0.00 O ATOM 440 CB ASP A 32 10.732 15.245 3.627 1.00 0.00 C ATOM 441 CG ASP A 32 11.623 16.450 3.399 1.00 0.00 C ATOM 442 OD1 ASP A 32 12.559 16.349 2.576 1.00 0.00 O ATOM 443 OD2 ASP A 32 11.384 17.494 4.040 1.00 0.00 O ATOM 0 H ASP A 32 11.174 14.536 1.291 1.00 0.00 H new ATOM 0 HA ASP A 32 12.470 13.981 3.608 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.830 15.344 3.022 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.416 15.223 4.670 1.00 0.00 H new ATOM 448 N ILE A 33 9.519 12.474 3.619 1.00 0.00 N ATOM 449 CA ILE A 33 8.764 11.390 4.236 1.00 0.00 C ATOM 450 C ILE A 33 9.569 10.095 4.245 1.00 0.00 C ATOM 451 O ILE A 33 9.942 9.591 5.305 1.00 0.00 O ATOM 452 CB ILE A 33 7.430 11.147 3.506 1.00 0.00 C ATOM 453 CG1 ILE A 33 6.607 12.437 3.460 1.00 0.00 C ATOM 454 CG2 ILE A 33 6.647 10.036 4.188 1.00 0.00 C ATOM 455 CD1 ILE A 33 5.419 12.362 2.526 1.00 0.00 C ATOM 0 H ILE A 33 9.021 12.967 2.878 1.00 0.00 H new ATOM 0 HA ILE A 33 8.557 11.693 5.262 1.00 0.00 H new ATOM 0 HB ILE A 33 7.644 10.838 2.483 1.00 0.00 H new ATOM 0 HG12 ILE A 33 6.255 12.670 4.465 1.00 0.00 H new ATOM 0 HG13 ILE A 33 7.252 13.259 3.150 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.707 9.877 3.660 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.232 9.116 4.173 1.00 0.00 H new ATOM 0 HG23 ILE A 33 6.440 10.318 5.220 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.882 13.310 2.544 1.00 0.00 H new ATOM 0 HD12 ILE A 33 5.765 12.160 1.512 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.753 11.562 2.848 1.00 0.00 H new ATOM 467 N ARG A 34 9.834 9.561 3.057 1.00 0.00 N ATOM 468 CA ARG A 34 10.596 8.324 2.929 1.00 0.00 C ATOM 469 C ARG A 34 11.863 8.376 3.777 1.00 0.00 C ATOM 470 O ARG A 34 12.437 7.340 4.114 1.00 0.00 O ATOM 471 CB ARG A 34 10.958 8.074 1.464 1.00 0.00 C ATOM 472 CG ARG A 34 11.838 6.853 1.255 1.00 0.00 C ATOM 473 CD ARG A 34 12.432 6.827 -0.145 1.00 0.00 C ATOM 474 NE ARG A 34 13.050 5.540 -0.454 1.00 0.00 N ATOM 475 CZ ARG A 34 13.994 5.380 -1.375 1.00 0.00 C ATOM 476 NH1 ARG A 34 14.428 6.421 -2.072 1.00 0.00 N ATOM 477 NH2 ARG A 34 14.506 4.177 -1.598 1.00 0.00 N ATOM 0 H ARG A 34 9.533 9.965 2.170 1.00 0.00 H new ATOM 0 HA ARG A 34 9.974 7.504 3.287 1.00 0.00 H new ATOM 0 HB2 ARG A 34 10.041 7.954 0.887 1.00 0.00 H new ATOM 0 HB3 ARG A 34 11.470 8.952 1.070 1.00 0.00 H new ATOM 0 HG2 ARG A 34 12.641 6.851 1.992 1.00 0.00 H new ATOM 0 HG3 ARG A 34 11.252 5.949 1.420 1.00 0.00 H new ATOM 0 HD2 ARG A 34 11.650 7.038 -0.874 1.00 0.00 H new ATOM 0 HD3 ARG A 34 13.176 7.618 -0.238 1.00 0.00 H new ATOM 0 HE ARG A 34 12.740 4.719 0.066 1.00 0.00 H new ATOM 0 HH11 ARG A 34 14.037 7.348 -1.902 1.00 0.00 H new ATOM 0 HH12 ARG A 34 15.153 6.295 -2.778 1.00 0.00 H new ATOM 0 HH21 ARG A 34 14.175 3.375 -1.062 1.00 0.00 H new ATOM 0 HH22 ARG A 34 15.231 4.054 -2.305 1.00 0.00 H new ATOM 491 N GLN A 35 12.294 9.587 4.115 1.00 0.00 N ATOM 492 CA GLN A 35 13.495 9.772 4.921 1.00 0.00 C ATOM 493 C GLN A 35 13.281 9.258 6.341 1.00 0.00 C ATOM 494 O GLN A 35 13.938 8.313 6.775 1.00 0.00 O ATOM 495 CB GLN A 35 13.890 11.249 4.953 1.00 0.00 C ATOM 496 CG GLN A 35 15.373 11.477 5.190 1.00 0.00 C ATOM 497 CD GLN A 35 16.192 11.360 3.920 1.00 0.00 C ATOM 498 OE1 GLN A 35 16.516 10.259 3.476 1.00 0.00 O ATOM 499 NE2 GLN A 35 16.531 12.499 3.326 1.00 0.00 N ATOM 0 H GLN A 35 11.830 10.454 3.844 1.00 0.00 H new ATOM 0 HA GLN A 35 14.302 9.198 4.465 1.00 0.00 H new ATOM 0 HB2 GLN A 35 13.606 11.713 4.008 1.00 0.00 H new ATOM 0 HB3 GLN A 35 13.324 11.751 5.738 1.00 0.00 H new ATOM 0 HG2 GLN A 35 15.520 12.467 5.623 1.00 0.00 H new ATOM 0 HG3 GLN A 35 15.736 10.753 5.920 1.00 0.00 H new ATOM 0 HE21 GLN A 35 16.241 13.390 3.729 1.00 0.00 H new ATOM 0 HE22 GLN A 35 17.081 12.482 2.467 1.00 0.00 H new ATOM 508 N ASP A 36 12.360 9.890 7.061 1.00 0.00 N ATOM 509 CA ASP A 36 12.059 9.497 8.433 1.00 0.00 C ATOM 510 C ASP A 36 10.752 8.712 8.499 1.00 0.00 C ATOM 511 O ASP A 36 10.731 7.556 8.920 1.00 0.00 O ATOM 512 CB ASP A 36 11.975 10.731 9.333 1.00 0.00 C ATOM 513 CG ASP A 36 13.317 11.106 9.928 1.00 0.00 C ATOM 514 OD1 ASP A 36 14.182 11.602 9.176 1.00 0.00 O ATOM 515 OD2 ASP A 36 13.504 10.902 11.146 1.00 0.00 O ATOM 0 H ASP A 36 11.809 10.677 6.717 1.00 0.00 H new ATOM 0 HA ASP A 36 12.865 8.854 8.786 1.00 0.00 H new ATOM 0 HB2 ASP A 36 11.589 11.572 8.757 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.264 10.543 10.137 1.00 0.00 H new ATOM 520 N PHE A 37 9.663 9.351 8.083 1.00 0.00 N ATOM 521 CA PHE A 37 8.351 8.714 8.097 1.00 0.00 C ATOM 522 C PHE A 37 8.463 7.233 7.749 1.00 0.00 C ATOM 523 O PHE A 37 8.128 6.367 8.559 1.00 0.00 O ATOM 524 CB PHE A 37 7.412 9.412 7.112 1.00 0.00 C ATOM 525 CG PHE A 37 6.629 10.538 7.724 1.00 0.00 C ATOM 526 CD1 PHE A 37 7.267 11.692 8.149 1.00 0.00 C ATOM 527 CD2 PHE A 37 5.256 10.442 7.876 1.00 0.00 C ATOM 528 CE1 PHE A 37 6.550 12.730 8.714 1.00 0.00 C ATOM 529 CE2 PHE A 37 4.532 11.477 8.438 1.00 0.00 C ATOM 530 CZ PHE A 37 5.181 12.622 8.858 1.00 0.00 C ATOM 0 H PHE A 37 9.663 10.309 7.732 1.00 0.00 H new ATOM 0 HA PHE A 37 7.941 8.803 9.103 1.00 0.00 H new ATOM 0 HB2 PHE A 37 7.997 9.799 6.277 1.00 0.00 H new ATOM 0 HB3 PHE A 37 6.718 8.678 6.702 1.00 0.00 H new ATOM 0 HD1 PHE A 37 8.337 11.782 8.038 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.745 9.548 7.552 1.00 0.00 H new ATOM 0 HE1 PHE A 37 7.060 13.624 9.042 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.461 11.391 8.548 1.00 0.00 H new ATOM 0 HZ PHE A 37 4.618 13.432 9.298 1.00 0.00 H new ATOM 540 N LEU A 38 8.933 6.949 6.540 1.00 0.00 N ATOM 541 CA LEU A 38 9.088 5.572 6.083 1.00 0.00 C ATOM 542 C LEU A 38 10.437 5.374 5.398 1.00 0.00 C ATOM 543 O LEU A 38 10.591 5.604 4.199 1.00 0.00 O ATOM 544 CB LEU A 38 7.956 5.202 5.122 1.00 0.00 C ATOM 545 CG LEU A 38 6.536 5.359 5.667 1.00 0.00 C ATOM 546 CD1 LEU A 38 5.564 5.670 4.540 1.00 0.00 C ATOM 547 CD2 LEU A 38 6.109 4.102 6.410 1.00 0.00 C ATOM 0 H LEU A 38 9.214 7.654 5.858 1.00 0.00 H new ATOM 0 HA LEU A 38 9.044 4.919 6.955 1.00 0.00 H new ATOM 0 HB2 LEU A 38 8.050 5.817 4.227 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.093 4.166 4.813 1.00 0.00 H new ATOM 0 HG LEU A 38 6.526 6.193 6.369 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.558 5.778 4.946 1.00 0.00 H new ATOM 0 HD12 LEU A 38 5.859 6.598 4.050 1.00 0.00 H new ATOM 0 HD13 LEU A 38 5.576 4.857 3.814 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.096 4.231 6.791 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.135 3.251 5.730 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.790 3.922 7.242 1.00 0.00 H new ATOM 559 N PRO A 39 11.438 4.935 6.177 1.00 0.00 N ATOM 560 CA PRO A 39 12.790 4.694 5.666 1.00 0.00 C ATOM 561 C PRO A 39 12.851 3.486 4.737 1.00 0.00 C ATOM 562 O PRO A 39 13.579 3.491 3.745 1.00 0.00 O ATOM 563 CB PRO A 39 13.607 4.436 6.934 1.00 0.00 C ATOM 564 CG PRO A 39 12.615 3.936 7.928 1.00 0.00 C ATOM 565 CD PRO A 39 11.324 4.640 7.615 1.00 0.00 C ATOM 0 HA PRO A 39 13.156 5.530 5.070 1.00 0.00 H new ATOM 0 HB2 PRO A 39 14.393 3.703 6.756 1.00 0.00 H new ATOM 0 HB3 PRO A 39 14.094 5.347 7.284 1.00 0.00 H new ATOM 0 HG2 PRO A 39 12.498 2.855 7.853 1.00 0.00 H new ATOM 0 HG3 PRO A 39 12.940 4.151 8.946 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.460 4.010 7.829 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.209 5.550 8.204 1.00 0.00 H new ATOM 573 N TRP A 40 12.085 2.453 5.066 1.00 0.00 N ATOM 574 CA TRP A 40 12.053 1.237 4.260 1.00 0.00 C ATOM 575 C TRP A 40 11.346 1.484 2.932 1.00 0.00 C ATOM 576 O TRP A 40 11.776 0.995 1.888 1.00 0.00 O ATOM 577 CB TRP A 40 11.353 0.112 5.024 1.00 0.00 C ATOM 578 CG TRP A 40 9.998 0.496 5.538 1.00 0.00 C ATOM 579 CD1 TRP A 40 8.816 0.432 4.857 1.00 0.00 C ATOM 580 CD2 TRP A 40 9.687 1.005 6.839 1.00 0.00 C ATOM 581 NE1 TRP A 40 7.789 0.871 5.657 1.00 0.00 N ATOM 582 CE2 TRP A 40 8.297 1.227 6.878 1.00 0.00 C ATOM 583 CE3 TRP A 40 10.448 1.293 7.976 1.00 0.00 C ATOM 584 CZ2 TRP A 40 7.655 1.724 8.010 1.00 0.00 C ATOM 585 CZ3 TRP A 40 9.808 1.786 9.097 1.00 0.00 C ATOM 586 CH2 TRP A 40 8.423 1.997 9.108 1.00 0.00 C ATOM 0 H TRP A 40 11.477 2.432 5.885 1.00 0.00 H new ATOM 0 HA TRP A 40 13.081 0.940 4.053 1.00 0.00 H new ATOM 0 HB2 TRP A 40 11.253 -0.754 4.370 1.00 0.00 H new ATOM 0 HB3 TRP A 40 11.979 -0.192 5.863 1.00 0.00 H new ATOM 0 HD1 TRP A 40 8.705 0.087 3.840 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.807 0.923 5.386 1.00 0.00 H new ATOM 0 HE3 TRP A 40 11.516 1.133 7.978 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 6.588 1.888 8.020 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 10.386 2.013 9.981 1.00 0.00 H new ATOM 0 HH2 TRP A 40 7.953 2.383 10.001 1.00 0.00 H new ATOM 597 N LYS A 41 10.258 2.245 2.979 1.00 0.00 N ATOM 598 CA LYS A 41 9.490 2.557 1.779 1.00 0.00 C ATOM 599 C LYS A 41 10.373 3.217 0.725 1.00 0.00 C ATOM 600 O LYS A 41 11.450 3.728 1.034 1.00 0.00 O ATOM 601 CB LYS A 41 8.317 3.477 2.124 1.00 0.00 C ATOM 602 CG LYS A 41 7.250 2.810 2.974 1.00 0.00 C ATOM 603 CD LYS A 41 6.264 2.030 2.120 1.00 0.00 C ATOM 604 CE LYS A 41 6.644 0.560 2.031 1.00 0.00 C ATOM 605 NZ LYS A 41 6.261 -0.034 0.720 1.00 0.00 N ATOM 0 H LYS A 41 9.888 2.657 3.835 1.00 0.00 H new ATOM 0 HA LYS A 41 9.104 1.623 1.372 1.00 0.00 H new ATOM 0 HB2 LYS A 41 8.696 4.352 2.652 1.00 0.00 H new ATOM 0 HB3 LYS A 41 7.863 3.834 1.200 1.00 0.00 H new ATOM 0 HG2 LYS A 41 7.722 2.139 3.691 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.716 3.566 3.549 1.00 0.00 H new ATOM 0 HD2 LYS A 41 5.263 2.123 2.541 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.230 2.459 1.119 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.719 0.453 2.178 1.00 0.00 H new ATOM 0 HE3 LYS A 41 6.156 0.010 2.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 6.537 -1.037 0.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 5.232 0.045 0.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 6.746 0.475 -0.047 1.00 0.00 H new ATOM 619 N SER A 42 9.912 3.202 -0.521 1.00 0.00 N ATOM 620 CA SER A 42 10.661 3.797 -1.622 1.00 0.00 C ATOM 621 C SER A 42 10.084 5.156 -2.000 1.00 0.00 C ATOM 622 O SER A 42 8.958 5.492 -1.627 1.00 0.00 O ATOM 623 CB SER A 42 10.646 2.867 -2.838 1.00 0.00 C ATOM 624 OG SER A 42 10.974 1.539 -2.468 1.00 0.00 O ATOM 0 H SER A 42 9.023 2.784 -0.794 1.00 0.00 H new ATOM 0 HA SER A 42 11.691 3.938 -1.294 1.00 0.00 H new ATOM 0 HB2 SER A 42 9.660 2.886 -3.302 1.00 0.00 H new ATOM 0 HB3 SER A 42 11.356 3.226 -3.583 1.00 0.00 H new ATOM 0 HG SER A 42 10.956 0.964 -3.262 1.00 0.00 H new ATOM 630 N LEU A 43 10.861 5.936 -2.744 1.00 0.00 N ATOM 631 CA LEU A 43 10.428 7.261 -3.175 1.00 0.00 C ATOM 632 C LEU A 43 9.110 7.182 -3.938 1.00 0.00 C ATOM 633 O LEU A 43 8.122 7.812 -3.561 1.00 0.00 O ATOM 634 CB LEU A 43 11.501 7.910 -4.051 1.00 0.00 C ATOM 635 CG LEU A 43 11.412 9.428 -4.206 1.00 0.00 C ATOM 636 CD1 LEU A 43 10.095 9.822 -4.857 1.00 0.00 C ATOM 637 CD2 LEU A 43 11.569 10.113 -2.857 1.00 0.00 C ATOM 0 H LEU A 43 11.794 5.674 -3.061 1.00 0.00 H new ATOM 0 HA LEU A 43 10.275 7.873 -2.286 1.00 0.00 H new ATOM 0 HB2 LEU A 43 12.478 7.664 -3.636 1.00 0.00 H new ATOM 0 HB3 LEU A 43 11.453 7.460 -5.043 1.00 0.00 H new ATOM 0 HG LEU A 43 12.226 9.756 -4.853 1.00 0.00 H new ATOM 0 HD11 LEU A 43 10.050 10.906 -4.959 1.00 0.00 H new ATOM 0 HD12 LEU A 43 10.024 9.361 -5.842 1.00 0.00 H new ATOM 0 HD13 LEU A 43 9.266 9.481 -4.237 1.00 0.00 H new ATOM 0 HD21 LEU A 43 11.503 11.193 -2.988 1.00 0.00 H new ATOM 0 HD22 LEU A 43 10.778 9.780 -2.185 1.00 0.00 H new ATOM 0 HD23 LEU A 43 12.539 9.858 -2.430 1.00 0.00 H new ATOM 649 N THR A 44 9.102 6.401 -5.014 1.00 0.00 N ATOM 650 CA THR A 44 7.906 6.238 -5.831 1.00 0.00 C ATOM 651 C THR A 44 6.864 5.386 -5.116 1.00 0.00 C ATOM 652 O THR A 44 5.689 5.747 -5.054 1.00 0.00 O ATOM 653 CB THR A 44 8.237 5.593 -7.189 1.00 0.00 C ATOM 654 OG1 THR A 44 9.497 6.077 -7.669 1.00 0.00 O ATOM 655 CG2 THR A 44 7.150 5.893 -8.211 1.00 0.00 C ATOM 0 H THR A 44 9.911 5.871 -5.340 1.00 0.00 H new ATOM 0 HA THR A 44 7.501 7.236 -6.001 1.00 0.00 H new ATOM 0 HB THR A 44 8.293 4.514 -7.048 1.00 0.00 H new ATOM 0 HG1 THR A 44 9.700 5.660 -8.532 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.406 5.427 -9.162 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.198 5.496 -7.857 1.00 0.00 H new ATOM 0 HG23 THR A 44 7.066 6.971 -8.346 1.00 0.00 H new ATOM 663 N SER A 45 7.302 4.253 -4.577 1.00 0.00 N ATOM 664 CA SER A 45 6.406 3.346 -3.869 1.00 0.00 C ATOM 665 C SER A 45 5.373 4.125 -3.060 1.00 0.00 C ATOM 666 O SER A 45 4.177 3.841 -3.122 1.00 0.00 O ATOM 667 CB SER A 45 7.204 2.425 -2.945 1.00 0.00 C ATOM 668 OG SER A 45 7.941 1.470 -3.688 1.00 0.00 O ATOM 0 H SER A 45 8.272 3.941 -4.617 1.00 0.00 H new ATOM 0 HA SER A 45 5.882 2.741 -4.609 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.884 3.019 -2.334 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.526 1.914 -2.262 1.00 0.00 H new ATOM 0 HG SER A 45 8.444 0.895 -3.074 1.00 0.00 H new ATOM 674 N ILE A 46 5.845 5.109 -2.301 1.00 0.00 N ATOM 675 CA ILE A 46 4.963 5.930 -1.481 1.00 0.00 C ATOM 676 C ILE A 46 4.001 6.736 -2.347 1.00 0.00 C ATOM 677 O ILE A 46 2.830 6.899 -2.003 1.00 0.00 O ATOM 678 CB ILE A 46 5.763 6.896 -0.587 1.00 0.00 C ATOM 679 CG1 ILE A 46 6.609 6.112 0.418 1.00 0.00 C ATOM 680 CG2 ILE A 46 4.825 7.853 0.132 1.00 0.00 C ATOM 681 CD1 ILE A 46 7.819 6.873 0.914 1.00 0.00 C ATOM 0 H ILE A 46 6.832 5.357 -2.237 1.00 0.00 H new ATOM 0 HA ILE A 46 4.395 5.248 -0.848 1.00 0.00 H new ATOM 0 HB ILE A 46 6.432 7.482 -1.217 1.00 0.00 H new ATOM 0 HG12 ILE A 46 5.987 5.840 1.270 1.00 0.00 H new ATOM 0 HG13 ILE A 46 6.939 5.182 -0.045 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.406 8.529 0.760 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.263 8.431 -0.601 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.133 7.285 0.754 1.00 0.00 H new ATOM 0 HD11 ILE A 46 8.371 6.256 1.623 1.00 0.00 H new ATOM 0 HD12 ILE A 46 8.463 7.122 0.071 1.00 0.00 H new ATOM 0 HD13 ILE A 46 7.495 7.790 1.406 1.00 0.00 H new ATOM 693 N ILE A 47 4.501 7.237 -3.470 1.00 0.00 N ATOM 694 CA ILE A 47 3.684 8.024 -4.386 1.00 0.00 C ATOM 695 C ILE A 47 2.514 7.205 -4.921 1.00 0.00 C ATOM 696 O ILE A 47 1.362 7.628 -4.843 1.00 0.00 O ATOM 697 CB ILE A 47 4.515 8.547 -5.573 1.00 0.00 C ATOM 698 CG1 ILE A 47 5.631 9.468 -5.076 1.00 0.00 C ATOM 699 CG2 ILE A 47 3.621 9.277 -6.565 1.00 0.00 C ATOM 700 CD1 ILE A 47 6.651 9.810 -6.140 1.00 0.00 C ATOM 0 H ILE A 47 5.468 7.112 -3.768 1.00 0.00 H new ATOM 0 HA ILE A 47 3.301 8.872 -3.819 1.00 0.00 H new ATOM 0 HB ILE A 47 4.970 7.697 -6.081 1.00 0.00 H new ATOM 0 HG12 ILE A 47 5.189 10.390 -4.698 1.00 0.00 H new ATOM 0 HG13 ILE A 47 6.138 8.991 -4.238 1.00 0.00 H new ATOM 0 HG21 ILE A 47 4.223 9.641 -7.398 1.00 0.00 H new ATOM 0 HG22 ILE A 47 2.859 8.594 -6.939 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.140 10.120 -6.069 1.00 0.00 H new ATOM 0 HD11 ILE A 47 7.412 10.466 -5.717 1.00 0.00 H new ATOM 0 HD12 ILE A 47 7.120 8.895 -6.501 1.00 0.00 H new ATOM 0 HD13 ILE A 47 6.156 10.316 -6.969 1.00 0.00 H new ATOM 712 N GLU A 48 2.820 6.029 -5.461 1.00 0.00 N ATOM 713 CA GLU A 48 1.792 5.151 -6.008 1.00 0.00 C ATOM 714 C GLU A 48 0.506 5.245 -5.192 1.00 0.00 C ATOM 715 O GLU A 48 -0.569 5.499 -5.736 1.00 0.00 O ATOM 716 CB GLU A 48 2.288 3.703 -6.033 1.00 0.00 C ATOM 717 CG GLU A 48 2.996 3.324 -7.323 1.00 0.00 C ATOM 718 CD GLU A 48 2.948 1.834 -7.599 1.00 0.00 C ATOM 719 OE1 GLU A 48 3.699 1.085 -6.939 1.00 0.00 O ATOM 720 OE2 GLU A 48 2.160 1.417 -8.473 1.00 0.00 O ATOM 0 H GLU A 48 3.769 5.663 -5.531 1.00 0.00 H new ATOM 0 HA GLU A 48 1.580 5.473 -7.027 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.968 3.546 -5.196 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.440 3.035 -5.884 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.538 3.859 -8.155 1.00 0.00 H new ATOM 0 HG3 GLU A 48 4.036 3.647 -7.271 1.00 0.00 H new ATOM 727 N TYR A 49 0.624 5.037 -3.885 1.00 0.00 N ATOM 728 CA TYR A 49 -0.529 5.095 -2.995 1.00 0.00 C ATOM 729 C TYR A 49 -1.378 6.329 -3.283 1.00 0.00 C ATOM 730 O TYR A 49 -2.600 6.241 -3.406 1.00 0.00 O ATOM 731 CB TYR A 49 -0.072 5.107 -1.536 1.00 0.00 C ATOM 732 CG TYR A 49 -1.131 4.635 -0.565 1.00 0.00 C ATOM 733 CD1 TYR A 49 -2.282 5.382 -0.346 1.00 0.00 C ATOM 734 CD2 TYR A 49 -0.982 3.443 0.132 1.00 0.00 C ATOM 735 CE1 TYR A 49 -3.253 4.955 0.539 1.00 0.00 C ATOM 736 CE2 TYR A 49 -1.948 3.007 1.018 1.00 0.00 C ATOM 737 CZ TYR A 49 -3.082 3.767 1.219 1.00 0.00 C ATOM 738 OH TYR A 49 -4.045 3.338 2.102 1.00 0.00 O ATOM 0 H TYR A 49 1.507 4.827 -3.419 1.00 0.00 H new ATOM 0 HA TYR A 49 -1.138 4.208 -3.172 1.00 0.00 H new ATOM 0 HB2 TYR A 49 0.809 4.474 -1.435 1.00 0.00 H new ATOM 0 HB3 TYR A 49 0.230 6.119 -1.267 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -2.420 6.312 -0.877 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -0.095 2.846 -0.021 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -4.141 5.548 0.698 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -1.816 2.077 1.550 1.00 0.00 H new ATOM 0 HH TYR A 49 -3.771 2.483 2.496 1.00 0.00 H new ATOM 748 N TYR A 50 -0.721 7.479 -3.392 1.00 0.00 N ATOM 749 CA TYR A 50 -1.415 8.732 -3.664 1.00 0.00 C ATOM 750 C TYR A 50 -2.401 8.570 -4.817 1.00 0.00 C ATOM 751 O TYR A 50 -3.585 8.879 -4.684 1.00 0.00 O ATOM 752 CB TYR A 50 -0.408 9.836 -3.992 1.00 0.00 C ATOM 753 CG TYR A 50 -1.051 11.146 -4.384 1.00 0.00 C ATOM 754 CD1 TYR A 50 -1.587 11.995 -3.422 1.00 0.00 C ATOM 755 CD2 TYR A 50 -1.125 11.536 -5.715 1.00 0.00 C ATOM 756 CE1 TYR A 50 -2.177 13.193 -3.776 1.00 0.00 C ATOM 757 CE2 TYR A 50 -1.712 12.733 -6.078 1.00 0.00 C ATOM 758 CZ TYR A 50 -2.237 13.558 -5.105 1.00 0.00 C ATOM 759 OH TYR A 50 -2.823 14.750 -5.462 1.00 0.00 O ATOM 0 H TYR A 50 0.290 7.569 -3.296 1.00 0.00 H new ATOM 0 HA TYR A 50 -1.972 9.011 -2.769 1.00 0.00 H new ATOM 0 HB2 TYR A 50 0.233 10.001 -3.126 1.00 0.00 H new ATOM 0 HB3 TYR A 50 0.235 9.499 -4.805 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -1.541 11.713 -2.380 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -0.716 10.892 -6.480 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -2.589 13.840 -3.016 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -1.760 13.021 -7.118 1.00 0.00 H new ATOM 0 HH TYR A 50 -2.782 14.856 -6.435 1.00 0.00 H new