USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=12 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 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 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -166:sc=-0.000435 (180deg=-0.118) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0237) USER MOD Single : A 31 ASN : amide:sc= -0.617 X(o=-0.62,f=-0.24) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 LYS NZ :NH3+ -150:sc= 0.359 (180deg=0.0201) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 92:sc= 0.0641 USER MOD Single : A 45 SER OG : rot 180:sc= -0.622 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 0.865 -2.136 5.498 1.00 0.00 N ATOM 138 CA SER A 12 0.340 -2.441 6.824 1.00 0.00 C ATOM 139 C SER A 12 -0.574 -1.322 7.315 1.00 0.00 C ATOM 140 O SER A 12 -0.523 -0.199 6.816 1.00 0.00 O ATOM 141 CB SER A 12 1.487 -2.651 7.813 1.00 0.00 C ATOM 142 OG SER A 12 1.119 -3.561 8.835 1.00 0.00 O ATOM 0 HA SER A 12 -0.243 -3.359 6.756 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.363 -3.028 7.284 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.769 -1.696 8.256 1.00 0.00 H new ATOM 0 HG SER A 12 1.870 -3.680 9.453 1.00 0.00 H new ATOM 148 N ALA A 13 -1.410 -1.640 8.299 1.00 0.00 N ATOM 149 CA ALA A 13 -2.334 -0.662 8.862 1.00 0.00 C ATOM 150 C ALA A 13 -1.633 0.666 9.127 1.00 0.00 C ATOM 151 O ALA A 13 -1.982 1.690 8.539 1.00 0.00 O ATOM 152 CB ALA A 13 -2.954 -1.198 10.143 1.00 0.00 C ATOM 0 H ALA A 13 -1.466 -2.566 8.722 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.126 -0.486 8.134 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.641 -0.458 10.552 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.498 -2.118 9.927 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -2.168 -1.404 10.869 1.00 0.00 H new ATOM 158 N SER A 14 -0.645 0.642 10.015 1.00 0.00 N ATOM 159 CA SER A 14 0.101 1.846 10.361 1.00 0.00 C ATOM 160 C SER A 14 0.723 2.476 9.118 1.00 0.00 C ATOM 161 O SER A 14 0.661 3.690 8.926 1.00 0.00 O ATOM 162 CB SER A 14 1.193 1.521 11.381 1.00 0.00 C ATOM 163 OG SER A 14 0.635 1.005 12.578 1.00 0.00 O ATOM 0 H SER A 14 -0.342 -0.198 10.508 1.00 0.00 H new ATOM 0 HA SER A 14 -0.595 2.560 10.800 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.887 0.795 10.957 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.768 2.420 11.602 1.00 0.00 H new ATOM 0 HG SER A 14 1.353 0.803 13.213 1.00 0.00 H new ATOM 169 N GLU A 15 1.324 1.640 8.276 1.00 0.00 N ATOM 170 CA GLU A 15 1.959 2.115 7.052 1.00 0.00 C ATOM 171 C GLU A 15 0.993 2.967 6.234 1.00 0.00 C ATOM 172 O GLU A 15 1.333 4.068 5.802 1.00 0.00 O ATOM 173 CB GLU A 15 2.449 0.932 6.214 1.00 0.00 C ATOM 174 CG GLU A 15 3.850 0.470 6.576 1.00 0.00 C ATOM 175 CD GLU A 15 4.403 -0.542 5.590 1.00 0.00 C ATOM 176 OE1 GLU A 15 3.610 -1.342 5.051 1.00 0.00 O ATOM 177 OE2 GLU A 15 5.630 -0.532 5.356 1.00 0.00 O ATOM 0 H GLU A 15 1.384 0.632 8.419 1.00 0.00 H new ATOM 0 HA GLU A 15 2.813 2.732 7.331 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.757 0.099 6.337 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.428 1.210 5.160 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.514 1.333 6.616 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.837 0.031 7.573 1.00 0.00 H new ATOM 184 N ALA A 16 -0.213 2.447 6.024 1.00 0.00 N ATOM 185 CA ALA A 16 -1.229 3.161 5.259 1.00 0.00 C ATOM 186 C ALA A 16 -1.524 4.524 5.875 1.00 0.00 C ATOM 187 O ALA A 16 -1.257 5.562 5.267 1.00 0.00 O ATOM 188 CB ALA A 16 -2.502 2.332 5.172 1.00 0.00 C ATOM 0 H ALA A 16 -0.510 1.535 6.372 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.844 3.323 4.252 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.252 2.876 4.598 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.286 1.384 4.679 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.881 2.141 6.176 1.00 0.00 H new ATOM 194 N CYS A 17 -2.076 4.515 7.083 1.00 0.00 N ATOM 195 CA CYS A 17 -2.409 5.752 7.780 1.00 0.00 C ATOM 196 C CYS A 17 -1.250 6.741 7.716 1.00 0.00 C ATOM 197 O CYS A 17 -1.413 7.877 7.268 1.00 0.00 O ATOM 198 CB CYS A 17 -2.765 5.459 9.239 1.00 0.00 C ATOM 199 SG CYS A 17 -4.445 4.834 9.476 1.00 0.00 S ATOM 0 H CYS A 17 -2.302 3.665 7.600 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.271 6.198 7.285 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.058 4.730 9.635 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.642 6.372 9.822 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.652 4.614 10.740 1.00 0.00 H new ATOM 205 N LEU A 18 -0.080 6.304 8.169 1.00 0.00 N ATOM 206 CA LEU A 18 1.107 7.152 8.165 1.00 0.00 C ATOM 207 C LEU A 18 1.139 8.038 6.924 1.00 0.00 C ATOM 208 O LEU A 18 1.240 9.261 7.024 1.00 0.00 O ATOM 209 CB LEU A 18 2.371 6.292 8.225 1.00 0.00 C ATOM 210 CG LEU A 18 2.895 5.967 9.624 1.00 0.00 C ATOM 211 CD1 LEU A 18 3.603 4.621 9.629 1.00 0.00 C ATOM 212 CD2 LEU A 18 3.829 7.064 10.113 1.00 0.00 C ATOM 0 H LEU A 18 0.072 5.368 8.544 1.00 0.00 H new ATOM 0 HA LEU A 18 1.069 7.794 9.045 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.173 5.354 7.706 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.160 6.802 7.673 1.00 0.00 H new ATOM 0 HG LEU A 18 2.046 5.911 10.305 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.969 4.406 10.633 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.905 3.842 9.323 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.443 4.649 8.935 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.192 6.815 11.110 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.675 7.153 9.431 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.291 8.011 10.149 1.00 0.00 H new ATOM 224 N PHE A 19 1.051 7.413 5.754 1.00 0.00 N ATOM 225 CA PHE A 19 1.069 8.144 4.493 1.00 0.00 C ATOM 226 C PHE A 19 0.146 9.358 4.556 1.00 0.00 C ATOM 227 O PHE A 19 0.597 10.498 4.446 1.00 0.00 O ATOM 228 CB PHE A 19 0.646 7.228 3.342 1.00 0.00 C ATOM 229 CG PHE A 19 0.439 7.954 2.043 1.00 0.00 C ATOM 230 CD1 PHE A 19 1.470 8.676 1.464 1.00 0.00 C ATOM 231 CD2 PHE A 19 -0.789 7.916 1.402 1.00 0.00 C ATOM 232 CE1 PHE A 19 1.282 9.345 0.270 1.00 0.00 C ATOM 233 CE2 PHE A 19 -0.983 8.583 0.208 1.00 0.00 C ATOM 234 CZ PHE A 19 0.053 9.299 -0.359 1.00 0.00 C ATOM 0 H PHE A 19 0.966 6.401 5.654 1.00 0.00 H new ATOM 0 HA PHE A 19 2.087 8.491 4.317 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.406 6.459 3.202 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.278 6.718 3.615 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.433 8.716 1.952 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.603 7.359 1.841 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.095 9.903 -0.171 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.945 8.545 -0.282 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.097 9.822 -1.292 1.00 0.00 H new ATOM 244 N GLU A 20 -1.146 9.104 4.732 1.00 0.00 N ATOM 245 CA GLU A 20 -2.132 10.176 4.807 1.00 0.00 C ATOM 246 C GLU A 20 -1.620 11.326 5.669 1.00 0.00 C ATOM 247 O GLU A 20 -1.814 12.496 5.339 1.00 0.00 O ATOM 248 CB GLU A 20 -3.450 9.647 5.375 1.00 0.00 C ATOM 249 CG GLU A 20 -4.213 8.751 4.412 1.00 0.00 C ATOM 250 CD GLU A 20 -5.411 8.086 5.060 1.00 0.00 C ATOM 251 OE1 GLU A 20 -6.216 8.801 5.693 1.00 0.00 O ATOM 252 OE2 GLU A 20 -5.545 6.851 4.933 1.00 0.00 O ATOM 0 H GLU A 20 -1.535 8.166 4.825 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.303 10.549 3.797 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.244 9.091 6.290 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -4.082 10.491 5.650 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.547 9.342 3.559 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.542 7.984 4.025 1.00 0.00 H new ATOM 259 N GLU A 21 -0.965 10.984 6.774 1.00 0.00 N ATOM 260 CA GLU A 21 -0.426 11.989 7.684 1.00 0.00 C ATOM 261 C GLU A 21 0.750 12.723 7.047 1.00 0.00 C ATOM 262 O GLU A 21 0.793 13.954 7.035 1.00 0.00 O ATOM 263 CB GLU A 21 0.016 11.336 8.995 1.00 0.00 C ATOM 264 CG GLU A 21 -0.781 10.093 9.356 1.00 0.00 C ATOM 265 CD GLU A 21 -2.278 10.306 9.236 1.00 0.00 C ATOM 266 OE1 GLU A 21 -2.780 11.313 9.776 1.00 0.00 O ATOM 267 OE2 GLU A 21 -2.947 9.462 8.600 1.00 0.00 O ATOM 0 H GLU A 21 -0.795 10.020 7.061 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.213 12.713 7.894 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.071 11.072 8.922 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.076 12.063 9.802 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.481 9.272 8.705 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -0.541 9.795 10.377 1.00 0.00 H new ATOM 274 N ALA A 22 1.702 11.960 6.520 1.00 0.00 N ATOM 275 CA ALA A 22 2.878 12.538 5.881 1.00 0.00 C ATOM 276 C ALA A 22 2.495 13.717 4.993 1.00 0.00 C ATOM 277 O ALA A 22 3.041 14.814 5.130 1.00 0.00 O ATOM 278 CB ALA A 22 3.611 11.480 5.071 1.00 0.00 C ATOM 0 H ALA A 22 1.682 10.940 6.523 1.00 0.00 H new ATOM 0 HA ALA A 22 3.543 12.906 6.662 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.487 11.925 4.599 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.926 10.671 5.730 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.946 11.085 4.303 1.00 0.00 H new ATOM 284 N LEU A 23 1.557 13.485 4.080 1.00 0.00 N ATOM 285 CA LEU A 23 1.103 14.529 3.168 1.00 0.00 C ATOM 286 C LEU A 23 0.561 15.728 3.939 1.00 0.00 C ATOM 287 O LEU A 23 0.579 16.854 3.445 1.00 0.00 O ATOM 288 CB LEU A 23 0.026 13.981 2.232 1.00 0.00 C ATOM 289 CG LEU A 23 -0.050 14.622 0.846 1.00 0.00 C ATOM 290 CD1 LEU A 23 1.242 14.388 0.078 1.00 0.00 C ATOM 291 CD2 LEU A 23 -1.240 14.077 0.069 1.00 0.00 C ATOM 0 H LEU A 23 1.097 12.584 3.952 1.00 0.00 H new ATOM 0 HA LEU A 23 1.957 14.858 2.576 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.192 12.911 2.107 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.943 14.098 2.718 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.185 15.696 0.972 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.169 14.851 -0.906 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.076 14.828 0.626 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.408 13.317 -0.037 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.277 14.545 -0.915 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.136 12.998 -0.046 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.160 14.297 0.611 1.00 0.00 H new ATOM 303 N GLU A 24 0.080 15.477 5.153 1.00 0.00 N ATOM 304 CA GLU A 24 -0.465 16.537 5.992 1.00 0.00 C ATOM 305 C GLU A 24 0.650 17.288 6.714 1.00 0.00 C ATOM 306 O GLU A 24 0.631 18.516 6.802 1.00 0.00 O ATOM 307 CB GLU A 24 -1.447 15.957 7.012 1.00 0.00 C ATOM 308 CG GLU A 24 -2.697 15.362 6.383 1.00 0.00 C ATOM 309 CD GLU A 24 -3.517 16.392 5.631 1.00 0.00 C ATOM 310 OE1 GLU A 24 -3.487 17.577 6.022 1.00 0.00 O ATOM 311 OE2 GLU A 24 -4.188 16.012 4.648 1.00 0.00 O ATOM 0 H GLU A 24 0.057 14.549 5.577 1.00 0.00 H new ATOM 0 HA GLU A 24 -0.994 17.239 5.347 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -0.941 15.186 7.594 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.740 16.742 7.709 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.410 14.562 5.700 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -3.312 14.911 7.162 1.00 0.00 H new ATOM 318 N LYS A 25 1.619 16.541 7.231 1.00 0.00 N ATOM 319 CA LYS A 25 2.744 17.133 7.945 1.00 0.00 C ATOM 320 C LYS A 25 3.741 17.755 6.971 1.00 0.00 C ATOM 321 O LYS A 25 3.956 18.967 6.978 1.00 0.00 O ATOM 322 CB LYS A 25 3.444 16.077 8.803 1.00 0.00 C ATOM 323 CG LYS A 25 4.364 16.663 9.859 1.00 0.00 C ATOM 324 CD LYS A 25 4.704 15.642 10.932 1.00 0.00 C ATOM 325 CE LYS A 25 5.875 16.101 11.788 1.00 0.00 C ATOM 326 NZ LYS A 25 7.165 16.026 11.048 1.00 0.00 N ATOM 0 H LYS A 25 1.648 15.523 7.169 1.00 0.00 H new ATOM 0 HA LYS A 25 2.357 17.919 8.593 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.690 15.460 9.292 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.022 15.419 8.154 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.281 17.016 9.388 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.887 17.529 10.318 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.833 15.474 11.565 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.946 14.688 10.464 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.704 17.126 12.118 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.934 15.484 12.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.955 16.115 11.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.230 15.113 10.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.212 16.798 10.353 1.00 0.00 H new ATOM 340 N TYR A 26 4.344 16.917 6.136 1.00 0.00 N ATOM 341 CA TYR A 26 5.319 17.384 5.157 1.00 0.00 C ATOM 342 C TYR A 26 4.624 17.893 3.897 1.00 0.00 C ATOM 343 O TYR A 26 4.641 19.088 3.605 1.00 0.00 O ATOM 344 CB TYR A 26 6.290 16.259 4.797 1.00 0.00 C ATOM 345 CG TYR A 26 7.325 15.989 5.866 1.00 0.00 C ATOM 346 CD1 TYR A 26 7.998 17.031 6.490 1.00 0.00 C ATOM 347 CD2 TYR A 26 7.629 14.689 6.253 1.00 0.00 C ATOM 348 CE1 TYR A 26 8.945 16.789 7.466 1.00 0.00 C ATOM 349 CE2 TYR A 26 8.573 14.436 7.230 1.00 0.00 C ATOM 350 CZ TYR A 26 9.229 15.490 7.833 1.00 0.00 C ATOM 351 OH TYR A 26 10.170 15.243 8.806 1.00 0.00 O ATOM 0 H TYR A 26 4.175 15.911 6.117 1.00 0.00 H new ATOM 0 HA TYR A 26 5.877 18.208 5.602 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.723 15.346 4.612 1.00 0.00 H new ATOM 0 HB3 TYR A 26 6.798 16.512 3.867 1.00 0.00 H new ATOM 0 HD1 TYR A 26 7.777 18.050 6.207 1.00 0.00 H new ATOM 0 HD2 TYR A 26 7.118 13.862 5.782 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.460 17.612 7.939 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.796 13.420 7.520 1.00 0.00 H new ATOM 0 HH TYR A 26 10.250 14.276 8.946 1.00 0.00 H new ATOM 361 N GLY A 27 4.014 16.975 3.154 1.00 0.00 N ATOM 362 CA GLY A 27 3.321 17.349 1.934 1.00 0.00 C ATOM 363 C GLY A 27 3.800 16.561 0.731 1.00 0.00 C ATOM 364 O GLY A 27 4.106 15.374 0.839 1.00 0.00 O ATOM 0 H GLY A 27 3.987 15.979 3.374 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.250 17.191 2.065 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.466 18.413 1.749 1.00 0.00 H new ATOM 368 N LYS A 28 3.863 17.223 -0.419 1.00 0.00 N ATOM 369 CA LYS A 28 4.307 16.579 -1.650 1.00 0.00 C ATOM 370 C LYS A 28 5.828 16.461 -1.684 1.00 0.00 C ATOM 371 O LYS A 28 6.460 16.755 -2.699 1.00 0.00 O ATOM 372 CB LYS A 28 3.818 17.365 -2.867 1.00 0.00 C ATOM 373 CG LYS A 28 2.442 16.945 -3.350 1.00 0.00 C ATOM 374 CD LYS A 28 2.291 17.142 -4.850 1.00 0.00 C ATOM 375 CE LYS A 28 2.806 15.939 -5.625 1.00 0.00 C ATOM 376 NZ LYS A 28 1.848 14.799 -5.579 1.00 0.00 N ATOM 0 H LYS A 28 3.612 18.206 -0.525 1.00 0.00 H new ATOM 0 HA LYS A 28 3.882 15.576 -1.679 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.798 18.426 -2.619 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.533 17.241 -3.680 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.273 15.897 -3.101 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.680 17.524 -2.828 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.242 17.310 -5.092 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.836 18.035 -5.157 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.983 16.224 -6.662 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.765 15.625 -5.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.168 14.050 -6.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 1.802 14.423 -4.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 0.904 15.127 -5.868 1.00 0.00 H new ATOM 390 N ASP A 29 6.409 16.027 -0.570 1.00 0.00 N ATOM 391 CA ASP A 29 7.855 15.868 -0.474 1.00 0.00 C ATOM 392 C ASP A 29 8.222 14.426 -0.137 1.00 0.00 C ATOM 393 O ASP A 29 8.903 14.164 0.855 1.00 0.00 O ATOM 394 CB ASP A 29 8.424 16.814 0.584 1.00 0.00 C ATOM 395 CG ASP A 29 8.771 18.176 0.017 1.00 0.00 C ATOM 396 OD1 ASP A 29 8.141 18.582 -0.982 1.00 0.00 O ATOM 397 OD2 ASP A 29 9.673 18.837 0.573 1.00 0.00 O ATOM 0 H ASP A 29 5.900 15.779 0.279 1.00 0.00 H new ATOM 0 HA ASP A 29 8.289 16.117 -1.443 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.698 16.933 1.389 1.00 0.00 H new ATOM 0 HB3 ASP A 29 9.317 16.368 1.023 1.00 0.00 H new ATOM 402 N PHE A 30 7.765 13.496 -0.967 1.00 0.00 N ATOM 403 CA PHE A 30 8.044 12.080 -0.756 1.00 0.00 C ATOM 404 C PHE A 30 9.428 11.882 -0.146 1.00 0.00 C ATOM 405 O PHE A 30 9.645 10.965 0.644 1.00 0.00 O ATOM 406 CB PHE A 30 7.943 11.316 -2.077 1.00 0.00 C ATOM 407 CG PHE A 30 6.808 11.772 -2.950 1.00 0.00 C ATOM 408 CD1 PHE A 30 5.517 11.838 -2.449 1.00 0.00 C ATOM 409 CD2 PHE A 30 7.031 12.134 -4.268 1.00 0.00 C ATOM 410 CE1 PHE A 30 4.472 12.256 -3.249 1.00 0.00 C ATOM 411 CE2 PHE A 30 5.989 12.553 -5.072 1.00 0.00 C ATOM 412 CZ PHE A 30 4.707 12.616 -4.562 1.00 0.00 C ATOM 0 H PHE A 30 7.200 13.696 -1.792 1.00 0.00 H new ATOM 0 HA PHE A 30 7.301 11.690 -0.060 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.879 11.428 -2.624 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.823 10.254 -1.865 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.327 11.560 -1.423 1.00 0.00 H new ATOM 0 HD2 PHE A 30 8.032 12.088 -4.672 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.470 12.302 -2.848 1.00 0.00 H new ATOM 0 HE2 PHE A 30 6.177 12.831 -6.099 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.891 12.946 -5.188 1.00 0.00 H new ATOM 422 N ASN A 31 10.362 12.753 -0.518 1.00 0.00 N ATOM 423 CA ASN A 31 11.726 12.674 -0.010 1.00 0.00 C ATOM 424 C ASN A 31 11.750 12.833 1.508 1.00 0.00 C ATOM 425 O ASN A 31 12.250 11.966 2.225 1.00 0.00 O ATOM 426 CB ASN A 31 12.598 13.750 -0.660 1.00 0.00 C ATOM 427 CG ASN A 31 13.079 13.347 -2.041 1.00 0.00 C ATOM 428 OD1 ASN A 31 14.107 12.686 -2.183 1.00 0.00 O ATOM 429 ND2 ASN A 31 12.335 13.747 -3.066 1.00 0.00 N ATOM 0 H ASN A 31 10.198 13.521 -1.169 1.00 0.00 H new ATOM 0 HA ASN A 31 12.125 11.692 -0.262 1.00 0.00 H new ATOM 0 HB2 ASN A 31 12.032 14.678 -0.732 1.00 0.00 H new ATOM 0 HB3 ASN A 31 13.459 13.950 -0.022 1.00 0.00 H new ATOM 0 HD21 ASN A 31 12.609 13.507 -4.019 1.00 0.00 H new ATOM 0 HD22 ASN A 31 11.490 14.294 -2.900 1.00 0.00 H new ATOM 436 N ASP A 32 11.207 13.945 1.989 1.00 0.00 N ATOM 437 CA ASP A 32 11.164 14.217 3.422 1.00 0.00 C ATOM 438 C ASP A 32 10.495 13.070 4.174 1.00 0.00 C ATOM 439 O ASP A 32 10.897 12.727 5.285 1.00 0.00 O ATOM 440 CB ASP A 32 10.417 15.525 3.691 1.00 0.00 C ATOM 441 CG ASP A 32 10.895 16.214 4.954 1.00 0.00 C ATOM 442 OD1 ASP A 32 11.332 15.508 5.886 1.00 0.00 O ATOM 443 OD2 ASP A 32 10.834 17.461 5.009 1.00 0.00 O ATOM 0 H ASP A 32 10.790 14.673 1.409 1.00 0.00 H new ATOM 0 HA ASP A 32 12.189 14.312 3.780 1.00 0.00 H new ATOM 0 HB2 ASP A 32 10.548 16.196 2.842 1.00 0.00 H new ATOM 0 HB3 ASP A 32 9.350 15.320 3.774 1.00 0.00 H new ATOM 448 N ILE A 33 9.475 12.481 3.558 1.00 0.00 N ATOM 449 CA ILE A 33 8.752 11.374 4.169 1.00 0.00 C ATOM 450 C ILE A 33 9.598 10.106 4.184 1.00 0.00 C ATOM 451 O ILE A 33 10.032 9.648 5.242 1.00 0.00 O ATOM 452 CB ILE A 33 7.431 11.088 3.430 1.00 0.00 C ATOM 453 CG1 ILE A 33 6.591 12.362 3.330 1.00 0.00 C ATOM 454 CG2 ILE A 33 6.655 9.988 4.140 1.00 0.00 C ATOM 455 CD1 ILE A 33 5.672 12.387 2.129 1.00 0.00 C ATOM 0 H ILE A 33 9.131 12.752 2.637 1.00 0.00 H new ATOM 0 HA ILE A 33 8.529 11.671 5.194 1.00 0.00 H new ATOM 0 HB ILE A 33 7.662 10.749 2.420 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.994 12.466 4.236 1.00 0.00 H new ATOM 0 HG13 ILE A 33 7.257 13.224 3.286 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.724 9.797 3.606 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.253 9.077 4.163 1.00 0.00 H new ATOM 0 HG23 ILE A 33 6.431 10.301 5.160 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.107 13.319 2.122 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.264 12.315 1.216 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.982 11.545 2.181 1.00 0.00 H new ATOM 467 N ARG A 34 9.832 9.544 3.002 1.00 0.00 N ATOM 468 CA ARG A 34 10.628 8.328 2.879 1.00 0.00 C ATOM 469 C ARG A 34 11.907 8.429 3.704 1.00 0.00 C ATOM 470 O ARG A 34 12.513 7.417 4.054 1.00 0.00 O ATOM 471 CB ARG A 34 10.974 8.067 1.412 1.00 0.00 C ATOM 472 CG ARG A 34 12.049 7.008 1.219 1.00 0.00 C ATOM 473 CD ARG A 34 12.591 7.018 -0.202 1.00 0.00 C ATOM 474 NE ARG A 34 13.301 5.783 -0.524 1.00 0.00 N ATOM 475 CZ ARG A 34 14.202 5.686 -1.497 1.00 0.00 C ATOM 476 NH1 ARG A 34 14.501 6.745 -2.236 1.00 0.00 N ATOM 477 NH2 ARG A 34 14.806 4.528 -1.729 1.00 0.00 N ATOM 0 H ARG A 34 9.482 9.911 2.117 1.00 0.00 H new ATOM 0 HA ARG A 34 10.036 7.496 3.260 1.00 0.00 H new ATOM 0 HB2 ARG A 34 10.072 7.758 0.884 1.00 0.00 H new ATOM 0 HB3 ARG A 34 11.307 8.999 0.955 1.00 0.00 H new ATOM 0 HG2 ARG A 34 12.864 7.183 1.922 1.00 0.00 H new ATOM 0 HG3 ARG A 34 11.638 6.024 1.446 1.00 0.00 H new ATOM 0 HD2 ARG A 34 11.768 7.157 -0.903 1.00 0.00 H new ATOM 0 HD3 ARG A 34 13.264 7.867 -0.328 1.00 0.00 H new ATOM 0 HE ARG A 34 13.095 4.950 0.027 1.00 0.00 H new ATOM 0 HH11 ARG A 34 14.040 7.637 -2.059 1.00 0.00 H new ATOM 0 HH12 ARG A 34 15.193 6.668 -2.982 1.00 0.00 H new ATOM 0 HH21 ARG A 34 14.579 3.712 -1.161 1.00 0.00 H new ATOM 0 HH22 ARG A 34 15.497 4.454 -2.475 1.00 0.00 H new ATOM 491 N GLN A 35 12.311 9.658 4.012 1.00 0.00 N ATOM 492 CA GLN A 35 13.518 9.890 4.795 1.00 0.00 C ATOM 493 C GLN A 35 13.364 9.341 6.210 1.00 0.00 C ATOM 494 O GLN A 35 14.074 8.417 6.608 1.00 0.00 O ATOM 495 CB GLN A 35 13.837 11.386 4.849 1.00 0.00 C ATOM 496 CG GLN A 35 15.237 11.693 5.355 1.00 0.00 C ATOM 497 CD GLN A 35 15.770 13.013 4.835 1.00 0.00 C ATOM 498 OE1 GLN A 35 16.149 13.127 3.669 1.00 0.00 O ATOM 499 NE2 GLN A 35 15.801 14.021 5.699 1.00 0.00 N ATOM 0 H GLN A 35 11.820 10.507 3.731 1.00 0.00 H new ATOM 0 HA GLN A 35 14.341 9.366 4.309 1.00 0.00 H new ATOM 0 HB2 GLN A 35 13.719 11.810 3.852 1.00 0.00 H new ATOM 0 HB3 GLN A 35 13.110 11.881 5.494 1.00 0.00 H new ATOM 0 HG2 GLN A 35 15.229 11.713 6.445 1.00 0.00 H new ATOM 0 HG3 GLN A 35 15.911 10.890 5.056 1.00 0.00 H new ATOM 0 HE21 GLN A 35 15.477 13.882 6.656 1.00 0.00 H new ATOM 0 HE22 GLN A 35 16.149 14.934 5.405 1.00 0.00 H new ATOM 508 N ASP A 36 12.434 9.915 6.964 1.00 0.00 N ATOM 509 CA ASP A 36 12.186 9.482 8.334 1.00 0.00 C ATOM 510 C ASP A 36 10.914 8.646 8.418 1.00 0.00 C ATOM 511 O ASP A 36 10.949 7.479 8.808 1.00 0.00 O ATOM 512 CB ASP A 36 12.078 10.693 9.262 1.00 0.00 C ATOM 513 CG ASP A 36 13.428 11.152 9.775 1.00 0.00 C ATOM 514 OD1 ASP A 36 14.251 11.608 8.953 1.00 0.00 O ATOM 515 OD2 ASP A 36 13.664 11.055 10.998 1.00 0.00 O ATOM 0 H ASP A 36 11.839 10.682 6.650 1.00 0.00 H new ATOM 0 HA ASP A 36 13.026 8.864 8.652 1.00 0.00 H new ATOM 0 HB2 ASP A 36 11.597 11.513 8.729 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.437 10.443 10.108 1.00 0.00 H new ATOM 520 N PHE A 37 9.789 9.251 8.051 1.00 0.00 N ATOM 521 CA PHE A 37 8.503 8.563 8.086 1.00 0.00 C ATOM 522 C PHE A 37 8.671 7.080 7.766 1.00 0.00 C ATOM 523 O PHE A 37 8.434 6.220 8.613 1.00 0.00 O ATOM 524 CB PHE A 37 7.530 9.204 7.095 1.00 0.00 C ATOM 525 CG PHE A 37 6.715 10.316 7.689 1.00 0.00 C ATOM 526 CD1 PHE A 37 7.328 11.462 8.170 1.00 0.00 C ATOM 527 CD2 PHE A 37 5.335 10.216 7.767 1.00 0.00 C ATOM 528 CE1 PHE A 37 6.581 12.488 8.718 1.00 0.00 C ATOM 529 CE2 PHE A 37 4.583 11.239 8.314 1.00 0.00 C ATOM 530 CZ PHE A 37 5.206 12.376 8.790 1.00 0.00 C ATOM 0 H PHE A 37 9.742 10.217 7.726 1.00 0.00 H new ATOM 0 HA PHE A 37 8.097 8.655 9.093 1.00 0.00 H new ATOM 0 HB2 PHE A 37 8.092 9.590 6.245 1.00 0.00 H new ATOM 0 HB3 PHE A 37 6.858 8.437 6.711 1.00 0.00 H new ATOM 0 HD1 PHE A 37 8.403 11.555 8.116 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.842 9.329 7.397 1.00 0.00 H new ATOM 0 HE1 PHE A 37 7.072 13.376 9.089 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.508 11.149 8.369 1.00 0.00 H new ATOM 0 HZ PHE A 37 4.620 13.176 9.218 1.00 0.00 H new ATOM 540 N LEU A 38 9.080 6.790 6.536 1.00 0.00 N ATOM 541 CA LEU A 38 9.279 5.412 6.101 1.00 0.00 C ATOM 542 C LEU A 38 10.592 5.266 5.337 1.00 0.00 C ATOM 543 O LEU A 38 10.663 5.490 4.128 1.00 0.00 O ATOM 544 CB LEU A 38 8.112 4.960 5.222 1.00 0.00 C ATOM 545 CG LEU A 38 6.712 5.227 5.776 1.00 0.00 C ATOM 546 CD1 LEU A 38 5.708 5.375 4.643 1.00 0.00 C ATOM 547 CD2 LEU A 38 6.291 4.113 6.723 1.00 0.00 C ATOM 0 H LEU A 38 9.280 7.491 5.822 1.00 0.00 H new ATOM 0 HA LEU A 38 9.324 4.780 6.988 1.00 0.00 H new ATOM 0 HB2 LEU A 38 8.199 5.455 4.255 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.212 3.890 5.042 1.00 0.00 H new ATOM 0 HG LEU A 38 6.736 6.162 6.336 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.718 5.564 5.057 1.00 0.00 H new ATOM 0 HD12 LEU A 38 6.000 6.209 4.005 1.00 0.00 H new ATOM 0 HD13 LEU A 38 5.686 4.458 4.054 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.292 4.320 7.107 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.284 3.164 6.188 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.995 4.056 7.553 1.00 0.00 H new ATOM 559 N PRO A 39 11.656 4.880 6.056 1.00 0.00 N ATOM 560 CA PRO A 39 12.984 4.693 5.466 1.00 0.00 C ATOM 561 C PRO A 39 13.044 3.480 4.544 1.00 0.00 C ATOM 562 O PRO A 39 13.512 3.573 3.410 1.00 0.00 O ATOM 563 CB PRO A 39 13.888 4.485 6.684 1.00 0.00 C ATOM 564 CG PRO A 39 12.982 3.953 7.741 1.00 0.00 C ATOM 565 CD PRO A 39 11.644 4.596 7.501 1.00 0.00 C ATOM 0 HA PRO A 39 13.275 5.538 4.842 1.00 0.00 H new ATOM 0 HB2 PRO A 39 14.694 3.785 6.464 1.00 0.00 H new ATOM 0 HB3 PRO A 39 14.354 5.420 6.996 1.00 0.00 H new ATOM 0 HG2 PRO A 39 12.909 2.867 7.682 1.00 0.00 H new ATOM 0 HG3 PRO A 39 13.358 4.194 8.735 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.824 3.931 7.773 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.525 5.506 8.088 1.00 0.00 H new ATOM 573 N TRP A 40 12.568 2.344 5.039 1.00 0.00 N ATOM 574 CA TRP A 40 12.566 1.111 4.259 1.00 0.00 C ATOM 575 C TRP A 40 11.783 1.288 2.963 1.00 0.00 C ATOM 576 O TRP A 40 12.264 0.943 1.884 1.00 0.00 O ATOM 577 CB TRP A 40 11.969 -0.035 5.078 1.00 0.00 C ATOM 578 CG TRP A 40 10.529 0.178 5.432 1.00 0.00 C ATOM 579 CD1 TRP A 40 9.441 -0.150 4.674 1.00 0.00 C ATOM 580 CD2 TRP A 40 10.020 0.764 6.635 1.00 0.00 C ATOM 581 NE1 TRP A 40 8.287 0.199 5.333 1.00 0.00 N ATOM 582 CE2 TRP A 40 8.614 0.760 6.538 1.00 0.00 C ATOM 583 CE3 TRP A 40 10.613 1.291 7.786 1.00 0.00 C ATOM 584 CZ2 TRP A 40 7.798 1.265 7.546 1.00 0.00 C ATOM 585 CZ3 TRP A 40 9.801 1.791 8.785 1.00 0.00 C ATOM 586 CH2 TRP A 40 8.406 1.775 8.661 1.00 0.00 C ATOM 0 H TRP A 40 12.178 2.250 5.977 1.00 0.00 H new ATOM 0 HA TRP A 40 13.598 0.868 4.008 1.00 0.00 H new ATOM 0 HB2 TRP A 40 12.064 -0.963 4.515 1.00 0.00 H new ATOM 0 HB3 TRP A 40 12.547 -0.157 5.994 1.00 0.00 H new ATOM 0 HD1 TRP A 40 9.482 -0.615 3.700 1.00 0.00 H new ATOM 0 HE1 TRP A 40 7.339 0.062 4.981 1.00 0.00 H new ATOM 0 HE3 TRP A 40 11.688 1.307 7.892 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 6.722 1.255 7.452 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 10.250 2.202 9.678 1.00 0.00 H new ATOM 0 HH2 TRP A 40 7.799 2.173 9.461 1.00 0.00 H new ATOM 597 N LYS A 41 10.575 1.829 3.076 1.00 0.00 N ATOM 598 CA LYS A 41 9.724 2.054 1.913 1.00 0.00 C ATOM 599 C LYS A 41 10.420 2.954 0.897 1.00 0.00 C ATOM 600 O LYS A 41 11.150 3.873 1.266 1.00 0.00 O ATOM 601 CB LYS A 41 8.395 2.680 2.340 1.00 0.00 C ATOM 602 CG LYS A 41 7.341 1.660 2.736 1.00 0.00 C ATOM 603 CD LYS A 41 6.581 1.147 1.524 1.00 0.00 C ATOM 604 CE LYS A 41 5.270 0.490 1.927 1.00 0.00 C ATOM 605 NZ LYS A 41 5.461 -0.933 2.321 1.00 0.00 N ATOM 0 H LYS A 41 10.162 2.120 3.962 1.00 0.00 H new ATOM 0 HA LYS A 41 9.529 1.089 1.444 1.00 0.00 H new ATOM 0 HB2 LYS A 41 8.573 3.351 3.180 1.00 0.00 H new ATOM 0 HB3 LYS A 41 8.010 3.289 1.522 1.00 0.00 H new ATOM 0 HG2 LYS A 41 7.816 0.824 3.249 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.643 2.111 3.441 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.381 1.973 0.842 1.00 0.00 H new ATOM 0 HD3 LYS A 41 7.198 0.429 0.983 1.00 0.00 H new ATOM 0 HE2 LYS A 41 4.828 1.041 2.757 1.00 0.00 H new ATOM 0 HE3 LYS A 41 4.566 0.546 1.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 4.600 -1.473 2.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 6.265 -1.334 1.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 5.652 -0.988 3.342 1.00 0.00 H new ATOM 619 N SER A 42 10.187 2.684 -0.384 1.00 0.00 N ATOM 620 CA SER A 42 10.792 3.469 -1.453 1.00 0.00 C ATOM 621 C SER A 42 10.063 4.797 -1.633 1.00 0.00 C ATOM 622 O SER A 42 8.955 4.985 -1.127 1.00 0.00 O ATOM 623 CB SER A 42 10.773 2.682 -2.765 1.00 0.00 C ATOM 624 OG SER A 42 11.551 1.503 -2.663 1.00 0.00 O ATOM 0 H SER A 42 9.583 1.927 -0.706 1.00 0.00 H new ATOM 0 HA SER A 42 11.826 3.677 -1.177 1.00 0.00 H new ATOM 0 HB2 SER A 42 9.746 2.423 -3.022 1.00 0.00 H new ATOM 0 HB3 SER A 42 11.156 3.306 -3.573 1.00 0.00 H new ATOM 0 HG SER A 42 11.521 1.017 -3.513 1.00 0.00 H new ATOM 630 N LEU A 43 10.691 5.717 -2.356 1.00 0.00 N ATOM 631 CA LEU A 43 10.104 7.029 -2.604 1.00 0.00 C ATOM 632 C LEU A 43 8.861 6.912 -3.480 1.00 0.00 C ATOM 633 O LEU A 43 7.751 7.221 -3.047 1.00 0.00 O ATOM 634 CB LEU A 43 11.127 7.950 -3.269 1.00 0.00 C ATOM 635 CG LEU A 43 10.757 9.434 -3.327 1.00 0.00 C ATOM 636 CD1 LEU A 43 12.009 10.297 -3.280 1.00 0.00 C ATOM 637 CD2 LEU A 43 9.948 9.733 -4.580 1.00 0.00 C ATOM 0 H LEU A 43 11.608 5.579 -2.781 1.00 0.00 H new ATOM 0 HA LEU A 43 9.811 7.456 -1.645 1.00 0.00 H new ATOM 0 HB2 LEU A 43 12.074 7.853 -2.737 1.00 0.00 H new ATOM 0 HB3 LEU A 43 11.295 7.598 -4.287 1.00 0.00 H new ATOM 0 HG LEU A 43 10.143 9.671 -2.458 1.00 0.00 H new ATOM 0 HD11 LEU A 43 11.727 11.349 -3.322 1.00 0.00 H new ATOM 0 HD12 LEU A 43 12.550 10.103 -2.354 1.00 0.00 H new ATOM 0 HD13 LEU A 43 12.648 10.058 -4.130 1.00 0.00 H new ATOM 0 HD21 LEU A 43 9.694 10.793 -4.605 1.00 0.00 H new ATOM 0 HD22 LEU A 43 10.537 9.480 -5.462 1.00 0.00 H new ATOM 0 HD23 LEU A 43 9.033 9.140 -4.572 1.00 0.00 H new ATOM 649 N THR A 44 9.055 6.462 -4.717 1.00 0.00 N ATOM 650 CA THR A 44 7.951 6.304 -5.654 1.00 0.00 C ATOM 651 C THR A 44 6.847 5.433 -5.063 1.00 0.00 C ATOM 652 O THR A 44 5.677 5.814 -5.061 1.00 0.00 O ATOM 653 CB THR A 44 8.425 5.680 -6.980 1.00 0.00 C ATOM 654 OG1 THR A 44 9.784 6.052 -7.238 1.00 0.00 O ATOM 655 CG2 THR A 44 7.544 6.129 -8.135 1.00 0.00 C ATOM 0 H THR A 44 9.967 6.201 -5.092 1.00 0.00 H new ATOM 0 HA THR A 44 7.558 7.302 -5.849 1.00 0.00 H new ATOM 0 HB THR A 44 8.355 4.596 -6.891 1.00 0.00 H new ATOM 0 HG1 THR A 44 10.385 5.373 -6.867 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.898 5.675 -9.061 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.515 5.819 -7.950 1.00 0.00 H new ATOM 0 HG23 THR A 44 7.586 7.215 -8.224 1.00 0.00 H new ATOM 663 N SER A 45 7.229 4.263 -4.560 1.00 0.00 N ATOM 664 CA SER A 45 6.272 3.336 -3.969 1.00 0.00 C ATOM 665 C SER A 45 5.252 4.082 -3.113 1.00 0.00 C ATOM 666 O SER A 45 4.059 3.780 -3.144 1.00 0.00 O ATOM 667 CB SER A 45 6.999 2.291 -3.120 1.00 0.00 C ATOM 668 OG SER A 45 7.840 1.480 -3.922 1.00 0.00 O ATOM 0 H SER A 45 8.195 3.935 -4.550 1.00 0.00 H new ATOM 0 HA SER A 45 5.744 2.832 -4.779 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.592 2.789 -2.353 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.270 1.666 -2.604 1.00 0.00 H new ATOM 0 HG SER A 45 8.295 0.821 -3.357 1.00 0.00 H new ATOM 674 N ILE A 46 5.732 5.059 -2.350 1.00 0.00 N ATOM 675 CA ILE A 46 4.863 5.849 -1.486 1.00 0.00 C ATOM 676 C ILE A 46 3.929 6.733 -2.306 1.00 0.00 C ATOM 677 O ILE A 46 2.771 6.936 -1.941 1.00 0.00 O ATOM 678 CB ILE A 46 5.678 6.735 -0.526 1.00 0.00 C ATOM 679 CG1 ILE A 46 6.573 5.871 0.364 1.00 0.00 C ATOM 680 CG2 ILE A 46 4.750 7.593 0.320 1.00 0.00 C ATOM 681 CD1 ILE A 46 7.752 6.621 0.945 1.00 0.00 C ATOM 0 H ILE A 46 6.717 5.322 -2.313 1.00 0.00 H new ATOM 0 HA ILE A 46 4.272 5.143 -0.902 1.00 0.00 H new ATOM 0 HB ILE A 46 6.313 7.395 -1.116 1.00 0.00 H new ATOM 0 HG12 ILE A 46 5.975 5.462 1.179 1.00 0.00 H new ATOM 0 HG13 ILE A 46 6.941 5.025 -0.217 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.341 8.214 0.993 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.151 8.231 -0.330 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.091 6.950 0.904 1.00 0.00 H new ATOM 0 HD11 ILE A 46 8.343 5.946 1.565 1.00 0.00 H new ATOM 0 HD12 ILE A 46 8.372 7.007 0.136 1.00 0.00 H new ATOM 0 HD13 ILE A 46 7.392 7.451 1.553 1.00 0.00 H new ATOM 693 N ILE A 47 4.439 7.255 -3.416 1.00 0.00 N ATOM 694 CA ILE A 47 3.651 8.114 -4.290 1.00 0.00 C ATOM 695 C ILE A 47 2.462 7.359 -4.875 1.00 0.00 C ATOM 696 O ILE A 47 1.321 7.809 -4.777 1.00 0.00 O ATOM 697 CB ILE A 47 4.502 8.680 -5.441 1.00 0.00 C ATOM 698 CG1 ILE A 47 5.714 9.433 -4.886 1.00 0.00 C ATOM 699 CG2 ILE A 47 3.662 9.594 -6.322 1.00 0.00 C ATOM 700 CD1 ILE A 47 6.763 9.744 -5.931 1.00 0.00 C ATOM 0 H ILE A 47 5.396 7.098 -3.732 1.00 0.00 H new ATOM 0 HA ILE A 47 3.289 8.940 -3.678 1.00 0.00 H new ATOM 0 HB ILE A 47 4.861 7.850 -6.050 1.00 0.00 H new ATOM 0 HG12 ILE A 47 5.376 10.365 -4.433 1.00 0.00 H new ATOM 0 HG13 ILE A 47 6.168 8.840 -4.092 1.00 0.00 H new ATOM 0 HG21 ILE A 47 4.278 9.986 -7.131 1.00 0.00 H new ATOM 0 HG22 ILE A 47 2.829 9.030 -6.741 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.277 10.421 -5.726 1.00 0.00 H new ATOM 0 HD11 ILE A 47 7.592 10.278 -5.467 1.00 0.00 H new ATOM 0 HD12 ILE A 47 7.129 8.814 -6.367 1.00 0.00 H new ATOM 0 HD13 ILE A 47 6.325 10.364 -6.713 1.00 0.00 H new ATOM 712 N GLU A 48 2.738 6.210 -5.483 1.00 0.00 N ATOM 713 CA GLU A 48 1.691 5.393 -6.084 1.00 0.00 C ATOM 714 C GLU A 48 0.401 5.478 -5.272 1.00 0.00 C ATOM 715 O GLU A 48 -0.641 5.889 -5.783 1.00 0.00 O ATOM 716 CB GLU A 48 2.145 3.935 -6.186 1.00 0.00 C ATOM 717 CG GLU A 48 3.052 3.663 -7.374 1.00 0.00 C ATOM 718 CD GLU A 48 3.454 2.204 -7.479 1.00 0.00 C ATOM 719 OE1 GLU A 48 2.576 1.333 -7.312 1.00 0.00 O ATOM 720 OE2 GLU A 48 4.647 1.935 -7.729 1.00 0.00 O ATOM 0 H GLU A 48 3.678 5.824 -5.572 1.00 0.00 H new ATOM 0 HA GLU A 48 1.497 5.777 -7.085 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.668 3.661 -5.270 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.267 3.293 -6.256 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.544 3.963 -8.291 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.948 4.278 -7.291 1.00 0.00 H new ATOM 727 N TYR A 49 0.480 5.088 -4.005 1.00 0.00 N ATOM 728 CA TYR A 49 -0.680 5.119 -3.123 1.00 0.00 C ATOM 729 C TYR A 49 -1.461 6.419 -3.291 1.00 0.00 C ATOM 730 O TYR A 49 -2.688 6.413 -3.378 1.00 0.00 O ATOM 731 CB TYR A 49 -0.243 4.958 -1.665 1.00 0.00 C ATOM 732 CG TYR A 49 -1.275 4.276 -0.796 1.00 0.00 C ATOM 733 CD1 TYR A 49 -1.588 2.935 -0.977 1.00 0.00 C ATOM 734 CD2 TYR A 49 -1.935 4.972 0.210 1.00 0.00 C ATOM 735 CE1 TYR A 49 -2.530 2.308 -0.185 1.00 0.00 C ATOM 736 CE2 TYR A 49 -2.878 4.353 1.007 1.00 0.00 C ATOM 737 CZ TYR A 49 -3.172 3.021 0.805 1.00 0.00 C ATOM 738 OH TYR A 49 -4.111 2.399 1.597 1.00 0.00 O ATOM 0 H TYR A 49 1.335 4.747 -3.566 1.00 0.00 H new ATOM 0 HA TYR A 49 -1.332 4.289 -3.395 1.00 0.00 H new ATOM 0 HB2 TYR A 49 0.683 4.384 -1.633 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -0.023 5.941 -1.250 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -1.086 2.373 -1.750 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -1.706 6.015 0.371 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -2.762 1.265 -0.340 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -3.382 4.909 1.784 1.00 0.00 H new ATOM 0 HH TYR A 49 -4.468 3.041 2.246 1.00 0.00 H new ATOM 748 N TYR A 50 -0.738 7.532 -3.337 1.00 0.00 N ATOM 749 CA TYR A 50 -1.359 8.842 -3.494 1.00 0.00 C ATOM 750 C TYR A 50 -2.486 8.789 -4.521 1.00 0.00 C ATOM 751 O TYR A 50 -3.633 9.122 -4.219 1.00 0.00 O ATOM 752 CB TYR A 50 -0.317 9.878 -3.916 1.00 0.00 C ATOM 753 CG TYR A 50 -0.861 11.286 -3.998 1.00 0.00 C ATOM 754 CD1 TYR A 50 -1.539 11.853 -2.926 1.00 0.00 C ATOM 755 CD2 TYR A 50 -0.699 12.049 -5.147 1.00 0.00 C ATOM 756 CE1 TYR A 50 -2.040 13.139 -2.996 1.00 0.00 C ATOM 757 CE2 TYR A 50 -1.194 13.337 -5.226 1.00 0.00 C ATOM 758 CZ TYR A 50 -1.863 13.876 -4.147 1.00 0.00 C ATOM 759 OH TYR A 50 -2.359 15.159 -4.222 1.00 0.00 O ATOM 0 H TYR A 50 0.279 7.553 -3.268 1.00 0.00 H new ATOM 0 HA TYR A 50 -1.781 9.134 -2.532 1.00 0.00 H new ATOM 0 HB2 TYR A 50 0.511 9.858 -3.207 1.00 0.00 H new ATOM 0 HB3 TYR A 50 0.089 9.597 -4.888 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -1.677 11.279 -2.022 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -0.177 11.628 -5.994 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -2.567 13.564 -2.154 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -1.058 13.917 -6.127 1.00 0.00 H new ATOM 0 HH TYR A 50 -2.148 15.540 -5.100 1.00 0.00 H new