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 Single : A 12 SER OG : rot 27:sc= 0.00576 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -109:sc= 0.117 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.0258 X(o=-0.026,f=0) USER MOD Single : A 35 GLN : amide:sc= 0 K(o=0,f=-1.3) 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= 0.0435 USER MOD Single : A 45 SER OG : rot -29:sc= -1.02 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 0.305 -2.018 4.575 1.00 0.00 N ATOM 138 CA SER A 12 -0.281 -2.394 5.856 1.00 0.00 C ATOM 139 C SER A 12 -1.086 -1.240 6.446 1.00 0.00 C ATOM 140 O SER A 12 -1.114 -0.142 5.890 1.00 0.00 O ATOM 141 CB SER A 12 0.813 -2.821 6.837 1.00 0.00 C ATOM 142 OG SER A 12 1.437 -4.021 6.414 1.00 0.00 O ATOM 0 HA SER A 12 -0.954 -3.234 5.686 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.558 -2.030 6.922 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.382 -2.961 7.828 1.00 0.00 H new ATOM 0 HG SER A 12 1.369 -4.099 5.439 1.00 0.00 H new ATOM 148 N ALA A 13 -1.739 -1.497 7.575 1.00 0.00 N ATOM 149 CA ALA A 13 -2.543 -0.480 8.241 1.00 0.00 C ATOM 150 C ALA A 13 -1.668 0.650 8.771 1.00 0.00 C ATOM 151 O ALA A 13 -1.827 1.806 8.381 1.00 0.00 O ATOM 152 CB ALA A 13 -3.348 -1.102 9.372 1.00 0.00 C ATOM 0 H ALA A 13 -1.727 -2.401 8.047 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.232 -0.058 7.509 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.944 -0.331 9.861 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.008 -1.870 8.969 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -2.670 -1.551 10.097 1.00 0.00 H new ATOM 158 N SER A 14 -0.744 0.309 9.663 1.00 0.00 N ATOM 159 CA SER A 14 0.154 1.297 10.250 1.00 0.00 C ATOM 160 C SER A 14 0.781 2.171 9.169 1.00 0.00 C ATOM 161 O SER A 14 0.881 3.389 9.322 1.00 0.00 O ATOM 162 CB SER A 14 1.250 0.603 11.061 1.00 0.00 C ATOM 163 OG SER A 14 0.842 0.403 12.403 1.00 0.00 O ATOM 0 H SER A 14 -0.597 -0.644 9.995 1.00 0.00 H new ATOM 0 HA SER A 14 -0.430 1.934 10.914 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.492 -0.357 10.604 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.159 1.205 11.040 1.00 0.00 H new ATOM 0 HG SER A 14 1.559 -0.044 12.900 1.00 0.00 H new ATOM 169 N GLU A 15 1.202 1.541 8.077 1.00 0.00 N ATOM 170 CA GLU A 15 1.820 2.262 6.971 1.00 0.00 C ATOM 171 C GLU A 15 0.825 3.216 6.319 1.00 0.00 C ATOM 172 O GLU A 15 1.114 4.396 6.126 1.00 0.00 O ATOM 173 CB GLU A 15 2.358 1.277 5.930 1.00 0.00 C ATOM 174 CG GLU A 15 3.450 0.365 6.462 1.00 0.00 C ATOM 175 CD GLU A 15 3.883 -0.678 5.449 1.00 0.00 C ATOM 176 OE1 GLU A 15 3.107 -1.624 5.201 1.00 0.00 O ATOM 177 OE2 GLU A 15 4.999 -0.547 4.904 1.00 0.00 O ATOM 0 H GLU A 15 1.126 0.534 7.935 1.00 0.00 H new ATOM 0 HA GLU A 15 2.648 2.848 7.370 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.534 0.666 5.560 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.746 1.837 5.079 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.312 0.966 6.750 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.094 -0.135 7.363 1.00 0.00 H new ATOM 184 N ALA A 16 -0.350 2.696 5.980 1.00 0.00 N ATOM 185 CA ALA A 16 -1.390 3.499 5.350 1.00 0.00 C ATOM 186 C ALA A 16 -1.566 4.831 6.072 1.00 0.00 C ATOM 187 O ALA A 16 -1.384 5.898 5.483 1.00 0.00 O ATOM 188 CB ALA A 16 -2.705 2.735 5.321 1.00 0.00 C ATOM 0 H ALA A 16 -0.605 1.720 6.132 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.082 3.707 4.325 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.472 3.348 4.847 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.577 1.812 4.755 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.010 2.496 6.340 1.00 0.00 H new ATOM 194 N CYS A 17 -1.922 4.763 7.351 1.00 0.00 N ATOM 195 CA CYS A 17 -2.124 5.964 8.154 1.00 0.00 C ATOM 196 C CYS A 17 -0.898 6.870 8.095 1.00 0.00 C ATOM 197 O CYS A 17 -1.014 8.077 7.883 1.00 0.00 O ATOM 198 CB CYS A 17 -2.427 5.588 9.604 1.00 0.00 C ATOM 199 SG CYS A 17 -3.432 6.804 10.487 1.00 0.00 S ATOM 0 H CYS A 17 -2.077 3.889 7.854 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.975 6.508 7.743 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.942 4.627 9.619 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.486 5.454 10.138 1.00 0.00 H new ATOM 0 HG CYS A 17 -3.637 6.396 11.704 1.00 0.00 H new ATOM 205 N LEU A 18 0.277 6.279 8.288 1.00 0.00 N ATOM 206 CA LEU A 18 1.525 7.033 8.259 1.00 0.00 C ATOM 207 C LEU A 18 1.591 7.932 7.028 1.00 0.00 C ATOM 208 O LEU A 18 2.072 9.063 7.097 1.00 0.00 O ATOM 209 CB LEU A 18 2.721 6.078 8.272 1.00 0.00 C ATOM 210 CG LEU A 18 3.257 5.692 9.651 1.00 0.00 C ATOM 211 CD1 LEU A 18 3.957 4.343 9.594 1.00 0.00 C ATOM 212 CD2 LEU A 18 4.203 6.764 10.174 1.00 0.00 C ATOM 0 H LEU A 18 0.391 5.281 8.466 1.00 0.00 H new ATOM 0 HA LEU A 18 1.560 7.663 9.148 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.438 5.166 7.746 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.531 6.535 7.704 1.00 0.00 H new ATOM 0 HG LEU A 18 2.414 5.612 10.338 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.332 4.085 10.585 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.252 3.581 9.263 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.790 4.395 8.893 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.575 6.473 11.156 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.042 6.876 9.487 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.670 7.712 10.254 1.00 0.00 H new ATOM 224 N PHE A 19 1.103 7.421 5.902 1.00 0.00 N ATOM 225 CA PHE A 19 1.106 8.177 4.656 1.00 0.00 C ATOM 226 C PHE A 19 0.171 9.380 4.748 1.00 0.00 C ATOM 227 O PHE A 19 0.610 10.527 4.679 1.00 0.00 O ATOM 228 CB PHE A 19 0.688 7.280 3.489 1.00 0.00 C ATOM 229 CG PHE A 19 0.516 8.022 2.194 1.00 0.00 C ATOM 230 CD1 PHE A 19 1.619 8.410 1.451 1.00 0.00 C ATOM 231 CD2 PHE A 19 -0.748 8.331 1.720 1.00 0.00 C ATOM 232 CE1 PHE A 19 1.466 9.091 0.259 1.00 0.00 C ATOM 233 CE2 PHE A 19 -0.909 9.013 0.528 1.00 0.00 C ATOM 234 CZ PHE A 19 0.200 9.394 -0.202 1.00 0.00 C ATOM 0 H PHE A 19 0.701 6.487 5.828 1.00 0.00 H new ATOM 0 HA PHE A 19 2.119 8.539 4.482 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.437 6.500 3.355 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.249 6.783 3.741 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.611 8.177 1.808 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.618 8.036 2.288 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.335 9.386 -0.311 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.900 9.247 0.168 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.077 9.928 -1.132 1.00 0.00 H new ATOM 244 N GLU A 20 -1.121 9.107 4.904 1.00 0.00 N ATOM 245 CA GLU A 20 -2.119 10.166 5.003 1.00 0.00 C ATOM 246 C GLU A 20 -1.576 11.350 5.799 1.00 0.00 C ATOM 247 O GLU A 20 -1.677 12.498 5.367 1.00 0.00 O ATOM 248 CB GLU A 20 -3.394 9.636 5.663 1.00 0.00 C ATOM 249 CG GLU A 20 -4.341 8.951 4.693 1.00 0.00 C ATOM 250 CD GLU A 20 -5.514 8.290 5.390 1.00 0.00 C ATOM 251 OE1 GLU A 20 -5.278 7.401 6.234 1.00 0.00 O ATOM 252 OE2 GLU A 20 -6.668 8.663 5.091 1.00 0.00 O ATOM 0 H GLU A 20 -1.501 8.162 4.964 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.355 10.504 3.994 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.121 8.932 6.449 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.916 10.464 6.144 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.714 9.684 3.978 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.792 8.201 4.124 1.00 0.00 H new ATOM 259 N GLU A 21 -1.002 11.061 6.962 1.00 0.00 N ATOM 260 CA GLU A 21 -0.445 12.102 7.817 1.00 0.00 C ATOM 261 C GLU A 21 0.820 12.693 7.203 1.00 0.00 C ATOM 262 O GLU A 21 1.106 13.879 7.365 1.00 0.00 O ATOM 263 CB GLU A 21 -0.136 11.541 9.207 1.00 0.00 C ATOM 264 CG GLU A 21 0.937 10.465 9.203 1.00 0.00 C ATOM 265 CD GLU A 21 1.569 10.266 10.568 1.00 0.00 C ATOM 266 OE1 GLU A 21 1.755 11.269 11.288 1.00 0.00 O ATOM 267 OE2 GLU A 21 1.875 9.107 10.915 1.00 0.00 O ATOM 0 H GLU A 21 -0.911 10.116 7.334 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.187 12.895 7.909 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.181 12.357 9.857 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.050 11.130 9.635 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.501 9.524 8.868 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.711 10.732 8.484 1.00 0.00 H new ATOM 274 N ALA A 22 1.574 11.857 6.498 1.00 0.00 N ATOM 275 CA ALA A 22 2.808 12.295 5.857 1.00 0.00 C ATOM 276 C ALA A 22 2.541 13.424 4.867 1.00 0.00 C ATOM 277 O ALA A 22 3.340 14.352 4.738 1.00 0.00 O ATOM 278 CB ALA A 22 3.485 11.126 5.159 1.00 0.00 C ATOM 0 H ALA A 22 1.352 10.872 6.356 1.00 0.00 H new ATOM 0 HA ALA A 22 3.475 12.676 6.631 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.405 11.468 4.685 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.720 10.352 5.890 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.816 10.718 4.401 1.00 0.00 H new ATOM 284 N LEU A 23 1.414 13.337 4.168 1.00 0.00 N ATOM 285 CA LEU A 23 1.042 14.351 3.188 1.00 0.00 C ATOM 286 C LEU A 23 0.546 15.619 3.877 1.00 0.00 C ATOM 287 O LEU A 23 0.760 16.727 3.386 1.00 0.00 O ATOM 288 CB LEU A 23 -0.039 13.810 2.251 1.00 0.00 C ATOM 289 CG LEU A 23 -0.039 14.376 0.830 1.00 0.00 C ATOM 290 CD1 LEU A 23 1.270 14.053 0.127 1.00 0.00 C ATOM 291 CD2 LEU A 23 -1.219 13.830 0.039 1.00 0.00 C ATOM 0 H LEU A 23 0.743 12.575 4.262 1.00 0.00 H new ATOM 0 HA LEU A 23 1.929 14.600 2.605 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.070 12.727 2.190 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.013 14.007 2.699 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.137 15.460 0.891 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.252 14.464 -0.883 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.099 14.492 0.682 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.399 12.972 0.077 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.203 14.243 -0.970 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.151 12.743 -0.013 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.149 14.112 0.532 1.00 0.00 H new ATOM 303 N GLU A 24 -0.115 15.447 5.017 1.00 0.00 N ATOM 304 CA GLU A 24 -0.639 16.578 5.773 1.00 0.00 C ATOM 305 C GLU A 24 0.457 17.225 6.615 1.00 0.00 C ATOM 306 O GLU A 24 0.378 18.405 6.959 1.00 0.00 O ATOM 307 CB GLU A 24 -1.790 16.127 6.674 1.00 0.00 C ATOM 308 CG GLU A 24 -3.148 16.167 5.994 1.00 0.00 C ATOM 309 CD GLU A 24 -3.764 17.553 6.000 1.00 0.00 C ATOM 310 OE1 GLU A 24 -3.241 18.437 5.290 1.00 0.00 O ATOM 311 OE2 GLU A 24 -4.767 17.753 6.716 1.00 0.00 O ATOM 0 H GLU A 24 -0.300 14.536 5.437 1.00 0.00 H new ATOM 0 HA GLU A 24 -1.010 17.316 5.062 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.595 15.111 7.017 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.818 16.762 7.559 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -3.045 15.824 4.965 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -3.822 15.472 6.495 1.00 0.00 H new ATOM 318 N LYS A 25 1.480 16.443 6.945 1.00 0.00 N ATOM 319 CA LYS A 25 2.594 16.938 7.746 1.00 0.00 C ATOM 320 C LYS A 25 3.616 17.657 6.871 1.00 0.00 C ATOM 321 O LYS A 25 3.836 18.860 7.019 1.00 0.00 O ATOM 322 CB LYS A 25 3.267 15.782 8.490 1.00 0.00 C ATOM 323 CG LYS A 25 3.836 16.178 9.841 1.00 0.00 C ATOM 324 CD LYS A 25 5.279 16.637 9.725 1.00 0.00 C ATOM 325 CE LYS A 25 5.372 18.148 9.567 1.00 0.00 C ATOM 326 NZ LYS A 25 5.506 18.836 10.880 1.00 0.00 N ATOM 0 H LYS A 25 1.561 15.464 6.670 1.00 0.00 H new ATOM 0 HA LYS A 25 2.199 17.649 8.472 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.542 14.981 8.631 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.069 15.380 7.871 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.232 16.977 10.271 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.776 15.331 10.524 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.833 16.328 10.612 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.749 16.151 8.870 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.228 18.395 8.939 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.483 18.515 9.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.566 19.863 10.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.678 18.621 11.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.368 18.505 11.359 1.00 0.00 H new ATOM 340 N TYR A 26 4.235 16.915 5.961 1.00 0.00 N ATOM 341 CA TYR A 26 5.234 17.482 5.062 1.00 0.00 C ATOM 342 C TYR A 26 4.584 18.007 3.786 1.00 0.00 C ATOM 343 O TYR A 26 4.635 19.202 3.496 1.00 0.00 O ATOM 344 CB TYR A 26 6.292 16.434 4.715 1.00 0.00 C ATOM 345 CG TYR A 26 7.315 16.220 5.808 1.00 0.00 C ATOM 346 CD1 TYR A 26 7.902 17.298 6.457 1.00 0.00 C ATOM 347 CD2 TYR A 26 7.692 14.938 6.192 1.00 0.00 C ATOM 348 CE1 TYR A 26 8.838 17.108 7.456 1.00 0.00 C ATOM 349 CE2 TYR A 26 8.626 14.739 7.191 1.00 0.00 C ATOM 350 CZ TYR A 26 9.196 15.826 7.820 1.00 0.00 C ATOM 351 OH TYR A 26 10.127 15.632 8.815 1.00 0.00 O ATOM 0 H TYR A 26 4.063 15.919 5.826 1.00 0.00 H new ATOM 0 HA TYR A 26 5.713 18.317 5.573 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.797 15.487 4.502 1.00 0.00 H new ATOM 0 HB3 TYR A 26 6.806 16.737 3.803 1.00 0.00 H new ATOM 0 HD1 TYR A 26 7.622 18.303 6.176 1.00 0.00 H new ATOM 0 HD2 TYR A 26 7.248 14.084 5.702 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.287 17.958 7.949 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.908 13.737 7.478 1.00 0.00 H new ATOM 0 HH TYR A 26 10.266 14.671 8.950 1.00 0.00 H new ATOM 361 N GLY A 27 3.972 17.104 3.026 1.00 0.00 N ATOM 362 CA GLY A 27 3.320 17.493 1.790 1.00 0.00 C ATOM 363 C GLY A 27 3.781 16.667 0.606 1.00 0.00 C ATOM 364 O GLY A 27 4.098 15.486 0.749 1.00 0.00 O ATOM 0 H GLY A 27 3.916 16.109 3.245 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.241 17.389 1.904 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.519 18.546 1.594 1.00 0.00 H new ATOM 368 N LYS A 28 3.816 17.287 -0.569 1.00 0.00 N ATOM 369 CA LYS A 28 4.240 16.601 -1.784 1.00 0.00 C ATOM 370 C LYS A 28 5.758 16.458 -1.825 1.00 0.00 C ATOM 371 O LYS A 28 6.394 16.780 -2.829 1.00 0.00 O ATOM 372 CB LYS A 28 3.755 17.364 -3.019 1.00 0.00 C ATOM 373 CG LYS A 28 2.381 16.930 -3.501 1.00 0.00 C ATOM 374 CD LYS A 28 2.423 15.549 -4.134 1.00 0.00 C ATOM 375 CE LYS A 28 1.356 15.396 -5.207 1.00 0.00 C ATOM 376 NZ LYS A 28 1.579 14.184 -6.043 1.00 0.00 N ATOM 0 H LYS A 28 3.556 18.264 -0.706 1.00 0.00 H new ATOM 0 HA LYS A 28 3.799 15.604 -1.783 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.731 18.430 -2.791 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.474 17.227 -3.826 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.685 16.926 -2.662 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.004 17.652 -4.225 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.407 15.377 -4.570 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.279 14.790 -3.365 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.374 15.337 -4.737 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.352 16.281 -5.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.888 14.470 -6.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.312 13.590 -5.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 0.693 13.644 -6.115 1.00 0.00 H new ATOM 390 N ASP A 29 6.332 15.972 -0.730 1.00 0.00 N ATOM 391 CA ASP A 29 7.775 15.783 -0.644 1.00 0.00 C ATOM 392 C ASP A 29 8.112 14.356 -0.223 1.00 0.00 C ATOM 393 O ASP A 29 8.748 14.136 0.809 1.00 0.00 O ATOM 394 CB ASP A 29 8.383 16.777 0.348 1.00 0.00 C ATOM 395 CG ASP A 29 9.850 17.044 0.076 1.00 0.00 C ATOM 396 OD1 ASP A 29 10.591 16.072 -0.180 1.00 0.00 O ATOM 397 OD2 ASP A 29 10.257 18.224 0.119 1.00 0.00 O ATOM 0 H ASP A 29 5.820 15.702 0.110 1.00 0.00 H new ATOM 0 HA ASP A 29 8.199 15.961 -1.632 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.831 17.716 0.301 1.00 0.00 H new ATOM 0 HB3 ASP A 29 8.269 16.391 1.361 1.00 0.00 H new ATOM 402 N PHE A 30 7.682 13.390 -1.027 1.00 0.00 N ATOM 403 CA PHE A 30 7.937 11.983 -0.737 1.00 0.00 C ATOM 404 C PHE A 30 9.297 11.803 -0.071 1.00 0.00 C ATOM 405 O PHE A 30 9.452 10.986 0.835 1.00 0.00 O ATOM 406 CB PHE A 30 7.871 11.156 -2.023 1.00 0.00 C ATOM 407 CG PHE A 30 6.883 11.682 -3.024 1.00 0.00 C ATOM 408 CD1 PHE A 30 5.568 11.924 -2.659 1.00 0.00 C ATOM 409 CD2 PHE A 30 7.268 11.934 -4.331 1.00 0.00 C ATOM 410 CE1 PHE A 30 4.657 12.406 -3.579 1.00 0.00 C ATOM 411 CE2 PHE A 30 6.361 12.416 -5.256 1.00 0.00 C ATOM 412 CZ PHE A 30 5.055 12.654 -4.878 1.00 0.00 C ATOM 0 H PHE A 30 7.155 13.555 -1.885 1.00 0.00 H new ATOM 0 HA PHE A 30 7.167 11.634 -0.049 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.860 11.130 -2.480 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.609 10.128 -1.772 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.252 11.734 -1.644 1.00 0.00 H new ATOM 0 HD2 PHE A 30 8.289 11.752 -4.631 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.635 12.589 -3.283 1.00 0.00 H new ATOM 0 HE2 PHE A 30 6.673 12.606 -6.272 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.345 13.034 -5.598 1.00 0.00 H new ATOM 422 N ASN A 31 10.279 12.572 -0.529 1.00 0.00 N ATOM 423 CA ASN A 31 11.628 12.497 0.022 1.00 0.00 C ATOM 424 C ASN A 31 11.612 12.706 1.533 1.00 0.00 C ATOM 425 O ASN A 31 11.909 11.789 2.300 1.00 0.00 O ATOM 426 CB ASN A 31 12.530 13.542 -0.638 1.00 0.00 C ATOM 427 CG ASN A 31 13.018 13.103 -2.006 1.00 0.00 C ATOM 428 OD1 ASN A 31 14.117 12.565 -2.141 1.00 0.00 O ATOM 429 ND2 ASN A 31 12.201 13.333 -3.027 1.00 0.00 N ATOM 0 H ASN A 31 10.167 13.254 -1.279 1.00 0.00 H new ATOM 0 HA ASN A 31 12.022 11.502 -0.185 1.00 0.00 H new ATOM 0 HB2 ASN A 31 11.984 14.481 -0.734 1.00 0.00 H new ATOM 0 HB3 ASN A 31 13.388 13.736 0.006 1.00 0.00 H new ATOM 0 HD21 ASN A 31 12.475 13.061 -3.971 1.00 0.00 H new ATOM 0 HD22 ASN A 31 11.299 13.782 -2.867 1.00 0.00 H new ATOM 436 N ASP A 32 11.262 13.915 1.954 1.00 0.00 N ATOM 437 CA ASP A 32 11.204 14.245 3.374 1.00 0.00 C ATOM 438 C ASP A 32 10.531 13.127 4.164 1.00 0.00 C ATOM 439 O ASP A 32 10.933 12.817 5.285 1.00 0.00 O ATOM 440 CB ASP A 32 10.452 15.560 3.584 1.00 0.00 C ATOM 441 CG ASP A 32 11.371 16.765 3.547 1.00 0.00 C ATOM 442 OD1 ASP A 32 12.597 16.581 3.699 1.00 0.00 O ATOM 443 OD2 ASP A 32 10.865 17.893 3.365 1.00 0.00 O ATOM 0 H ASP A 32 11.014 14.685 1.332 1.00 0.00 H new ATOM 0 HA ASP A 32 12.225 14.358 3.738 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.688 15.665 2.813 1.00 0.00 H new ATOM 0 HB3 ASP A 32 9.935 15.530 4.543 1.00 0.00 H new ATOM 448 N ILE A 33 9.504 12.526 3.572 1.00 0.00 N ATOM 449 CA ILE A 33 8.776 11.443 4.220 1.00 0.00 C ATOM 450 C ILE A 33 9.595 10.157 4.230 1.00 0.00 C ATOM 451 O ILE A 33 10.105 9.742 5.270 1.00 0.00 O ATOM 452 CB ILE A 33 7.428 11.174 3.523 1.00 0.00 C ATOM 453 CG1 ILE A 33 6.606 12.462 3.442 1.00 0.00 C ATOM 454 CG2 ILE A 33 6.656 10.092 4.262 1.00 0.00 C ATOM 455 CD1 ILE A 33 5.641 12.490 2.277 1.00 0.00 C ATOM 0 H ILE A 33 9.158 12.771 2.644 1.00 0.00 H new ATOM 0 HA ILE A 33 8.589 11.760 5.246 1.00 0.00 H new ATOM 0 HB ILE A 33 7.623 10.825 2.509 1.00 0.00 H new ATOM 0 HG12 ILE A 33 6.047 12.586 4.370 1.00 0.00 H new ATOM 0 HG13 ILE A 33 7.284 13.312 3.363 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.706 9.914 3.757 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.240 9.172 4.273 1.00 0.00 H new ATOM 0 HG23 ILE A 33 6.468 10.414 5.286 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.092 13.432 2.282 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.195 12.398 1.343 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.939 11.661 2.366 1.00 0.00 H new ATOM 467 N ARG A 34 9.719 9.532 3.063 1.00 0.00 N ATOM 468 CA ARG A 34 10.478 8.294 2.936 1.00 0.00 C ATOM 469 C ARG A 34 11.766 8.360 3.752 1.00 0.00 C ATOM 470 O ARG A 34 12.315 7.331 4.147 1.00 0.00 O ATOM 471 CB ARG A 34 10.805 8.019 1.468 1.00 0.00 C ATOM 472 CG ARG A 34 11.828 6.912 1.269 1.00 0.00 C ATOM 473 CD ARG A 34 12.433 6.957 -0.126 1.00 0.00 C ATOM 474 NE ARG A 34 13.152 5.729 -0.451 1.00 0.00 N ATOM 475 CZ ARG A 34 14.381 5.463 -0.022 1.00 0.00 C ATOM 476 NH1 ARG A 34 15.024 6.334 0.745 1.00 0.00 N ATOM 477 NH2 ARG A 34 14.971 4.323 -0.360 1.00 0.00 N ATOM 0 H ARG A 34 9.303 9.863 2.192 1.00 0.00 H new ATOM 0 HA ARG A 34 9.865 7.480 3.322 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.887 7.753 0.944 1.00 0.00 H new ATOM 0 HB3 ARG A 34 11.179 8.935 1.010 1.00 0.00 H new ATOM 0 HG2 ARG A 34 12.619 7.008 2.013 1.00 0.00 H new ATOM 0 HG3 ARG A 34 11.354 5.944 1.430 1.00 0.00 H new ATOM 0 HD2 ARG A 34 11.642 7.119 -0.859 1.00 0.00 H new ATOM 0 HD3 ARG A 34 13.113 7.805 -0.199 1.00 0.00 H new ATOM 0 HE ARG A 34 12.686 5.038 -1.039 1.00 0.00 H new ATOM 0 HH11 ARG A 34 14.575 7.211 1.007 1.00 0.00 H new ATOM 0 HH12 ARG A 34 15.967 6.126 1.072 1.00 0.00 H new ATOM 0 HH21 ARG A 34 14.481 3.650 -0.950 1.00 0.00 H new ATOM 0 HH22 ARG A 34 15.915 4.120 -0.030 1.00 0.00 H new ATOM 491 N GLN A 35 12.243 9.576 3.998 1.00 0.00 N ATOM 492 CA GLN A 35 13.467 9.775 4.765 1.00 0.00 C ATOM 493 C GLN A 35 13.291 9.303 6.204 1.00 0.00 C ATOM 494 O GLN A 35 13.950 8.358 6.642 1.00 0.00 O ATOM 495 CB GLN A 35 13.870 11.251 4.747 1.00 0.00 C ATOM 496 CG GLN A 35 15.230 11.518 5.373 1.00 0.00 C ATOM 497 CD GLN A 35 15.532 12.997 5.504 1.00 0.00 C ATOM 498 OE1 GLN A 35 14.637 13.837 5.401 1.00 0.00 O ATOM 499 NE2 GLN A 35 16.798 13.326 5.732 1.00 0.00 N ATOM 0 H GLN A 35 11.801 10.438 3.678 1.00 0.00 H new ATOM 0 HA GLN A 35 14.256 9.183 4.302 1.00 0.00 H new ATOM 0 HB2 GLN A 35 13.878 11.604 3.716 1.00 0.00 H new ATOM 0 HB3 GLN A 35 13.115 11.832 5.277 1.00 0.00 H new ATOM 0 HG2 GLN A 35 15.269 11.054 6.359 1.00 0.00 H new ATOM 0 HG3 GLN A 35 16.003 11.045 4.768 1.00 0.00 H new ATOM 0 HE21 GLN A 35 17.508 12.598 5.810 1.00 0.00 H new ATOM 0 HE22 GLN A 35 17.061 14.307 5.829 1.00 0.00 H new ATOM 508 N ASP A 36 12.400 9.963 6.934 1.00 0.00 N ATOM 509 CA ASP A 36 12.137 9.609 8.324 1.00 0.00 C ATOM 510 C ASP A 36 10.837 8.821 8.448 1.00 0.00 C ATOM 511 O ASP A 36 10.836 7.668 8.881 1.00 0.00 O ATOM 512 CB ASP A 36 12.069 10.868 9.190 1.00 0.00 C ATOM 513 CG ASP A 36 13.430 11.291 9.707 1.00 0.00 C ATOM 514 OD1 ASP A 36 14.096 10.466 10.368 1.00 0.00 O ATOM 515 OD2 ASP A 36 13.830 12.445 9.450 1.00 0.00 O ATOM 0 H ASP A 36 11.847 10.747 6.587 1.00 0.00 H new ATOM 0 HA ASP A 36 12.956 8.981 8.674 1.00 0.00 H new ATOM 0 HB2 ASP A 36 11.636 11.682 8.609 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.403 10.689 10.034 1.00 0.00 H new ATOM 520 N PHE A 37 9.731 9.450 8.066 1.00 0.00 N ATOM 521 CA PHE A 37 8.423 8.808 8.135 1.00 0.00 C ATOM 522 C PHE A 37 8.535 7.313 7.853 1.00 0.00 C ATOM 523 O PHE A 37 8.251 6.483 8.718 1.00 0.00 O ATOM 524 CB PHE A 37 7.460 9.456 7.139 1.00 0.00 C ATOM 525 CG PHE A 37 6.713 10.631 7.704 1.00 0.00 C ATOM 526 CD1 PHE A 37 7.385 11.788 8.062 1.00 0.00 C ATOM 527 CD2 PHE A 37 5.340 10.577 7.879 1.00 0.00 C ATOM 528 CE1 PHE A 37 6.701 12.872 8.582 1.00 0.00 C ATOM 529 CE2 PHE A 37 4.650 11.656 8.399 1.00 0.00 C ATOM 530 CZ PHE A 37 5.332 12.804 8.752 1.00 0.00 C ATOM 0 H PHE A 37 9.714 10.404 7.705 1.00 0.00 H new ATOM 0 HA PHE A 37 8.034 8.941 9.144 1.00 0.00 H new ATOM 0 HB2 PHE A 37 8.021 9.780 6.262 1.00 0.00 H new ATOM 0 HB3 PHE A 37 6.743 8.708 6.801 1.00 0.00 H new ATOM 0 HD1 PHE A 37 8.456 11.844 7.934 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.802 9.681 7.606 1.00 0.00 H new ATOM 0 HE1 PHE A 37 7.236 13.770 8.854 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.579 11.601 8.529 1.00 0.00 H new ATOM 0 HZ PHE A 37 4.795 13.648 9.161 1.00 0.00 H new ATOM 540 N LEU A 38 8.951 6.977 6.637 1.00 0.00 N ATOM 541 CA LEU A 38 9.100 5.581 6.238 1.00 0.00 C ATOM 542 C LEU A 38 10.417 5.365 5.498 1.00 0.00 C ATOM 543 O LEU A 38 10.514 5.556 4.286 1.00 0.00 O ATOM 544 CB LEU A 38 7.928 5.156 5.352 1.00 0.00 C ATOM 545 CG LEU A 38 6.533 5.346 5.947 1.00 0.00 C ATOM 546 CD1 LEU A 38 5.508 5.566 4.845 1.00 0.00 C ATOM 547 CD2 LEU A 38 6.149 4.149 6.803 1.00 0.00 C ATOM 0 H LEU A 38 9.191 7.651 5.910 1.00 0.00 H new ATOM 0 HA LEU A 38 9.106 4.969 7.140 1.00 0.00 H new ATOM 0 HB2 LEU A 38 7.982 5.716 4.419 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.053 4.103 5.099 1.00 0.00 H new ATOM 0 HG LEU A 38 6.549 6.231 6.583 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.521 5.699 5.288 1.00 0.00 H new ATOM 0 HD12 LEU A 38 5.773 6.456 4.274 1.00 0.00 H new ATOM 0 HD13 LEU A 38 5.495 4.701 4.182 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.153 4.303 7.218 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.152 3.248 6.190 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.867 4.037 7.615 1.00 0.00 H new ATOM 559 N PRO A 39 11.453 4.954 6.243 1.00 0.00 N ATOM 560 CA PRO A 39 12.781 4.698 5.678 1.00 0.00 C ATOM 561 C PRO A 39 12.806 3.462 4.787 1.00 0.00 C ATOM 562 O PRO A 39 13.378 3.482 3.697 1.00 0.00 O ATOM 563 CB PRO A 39 13.657 4.483 6.915 1.00 0.00 C ATOM 564 CG PRO A 39 12.715 4.014 7.969 1.00 0.00 C ATOM 565 CD PRO A 39 11.408 4.705 7.694 1.00 0.00 C ATOM 0 HA PRO A 39 13.115 5.515 5.038 1.00 0.00 H new ATOM 0 HB2 PRO A 39 14.437 3.746 6.725 1.00 0.00 H new ATOM 0 HB3 PRO A 39 14.156 5.405 7.212 1.00 0.00 H new ATOM 0 HG2 PRO A 39 12.599 2.931 7.934 1.00 0.00 H new ATOM 0 HG3 PRO A 39 13.086 4.263 8.963 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.558 4.081 7.968 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.317 5.633 8.258 1.00 0.00 H new ATOM 573 N TRP A 40 12.182 2.388 5.256 1.00 0.00 N ATOM 574 CA TRP A 40 12.130 1.142 4.501 1.00 0.00 C ATOM 575 C TRP A 40 11.393 1.336 3.180 1.00 0.00 C ATOM 576 O TRP A 40 11.872 0.926 2.123 1.00 0.00 O ATOM 577 CB TRP A 40 11.449 0.048 5.325 1.00 0.00 C ATOM 578 CG TRP A 40 10.078 0.427 5.796 1.00 0.00 C ATOM 579 CD1 TRP A 40 8.909 0.306 5.102 1.00 0.00 C ATOM 580 CD2 TRP A 40 9.735 0.993 7.067 1.00 0.00 C ATOM 581 NE1 TRP A 40 7.860 0.761 5.863 1.00 0.00 N ATOM 582 CE2 TRP A 40 8.340 1.187 7.073 1.00 0.00 C ATOM 583 CE3 TRP A 40 10.470 1.352 8.199 1.00 0.00 C ATOM 584 CZ2 TRP A 40 7.669 1.725 8.167 1.00 0.00 C ATOM 585 CZ3 TRP A 40 9.803 1.887 9.285 1.00 0.00 C ATOM 586 CH2 TRP A 40 8.413 2.069 9.263 1.00 0.00 C ATOM 0 H TRP A 40 11.704 2.355 6.157 1.00 0.00 H new ATOM 0 HA TRP A 40 13.153 0.836 4.283 1.00 0.00 H new ATOM 0 HB2 TRP A 40 11.382 -0.860 4.725 1.00 0.00 H new ATOM 0 HB3 TRP A 40 12.071 -0.186 6.189 1.00 0.00 H new ATOM 0 HD1 TRP A 40 8.822 -0.090 4.101 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.882 0.779 5.574 1.00 0.00 H new ATOM 0 HE3 TRP A 40 11.541 1.214 8.225 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 6.598 1.866 8.152 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 10.362 2.169 10.165 1.00 0.00 H new ATOM 0 HH2 TRP A 40 7.920 2.489 10.127 1.00 0.00 H new ATOM 597 N LYS A 41 10.223 1.962 3.248 1.00 0.00 N ATOM 598 CA LYS A 41 9.418 2.212 2.059 1.00 0.00 C ATOM 599 C LYS A 41 10.233 2.936 0.992 1.00 0.00 C ATOM 600 O LYS A 41 11.203 3.627 1.303 1.00 0.00 O ATOM 601 CB LYS A 41 8.180 3.038 2.419 1.00 0.00 C ATOM 602 CG LYS A 41 7.010 2.200 2.905 1.00 0.00 C ATOM 603 CD LYS A 41 6.314 1.494 1.754 1.00 0.00 C ATOM 604 CE LYS A 41 5.423 0.365 2.250 1.00 0.00 C ATOM 605 NZ LYS A 41 4.468 -0.089 1.201 1.00 0.00 N ATOM 0 H LYS A 41 9.811 2.306 4.115 1.00 0.00 H new ATOM 0 HA LYS A 41 9.100 1.250 1.658 1.00 0.00 H new ATOM 0 HB2 LYS A 41 8.446 3.758 3.193 1.00 0.00 H new ATOM 0 HB3 LYS A 41 7.868 3.610 1.545 1.00 0.00 H new ATOM 0 HG2 LYS A 41 7.364 1.462 3.625 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.296 2.838 3.427 1.00 0.00 H new ATOM 0 HD2 LYS A 41 5.715 2.212 1.194 1.00 0.00 H new ATOM 0 HD3 LYS A 41 7.060 1.095 1.066 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.042 -0.475 2.565 1.00 0.00 H new ATOM 0 HE3 LYS A 41 4.868 0.699 3.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 3.879 -0.859 1.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 3.860 0.706 0.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 4.998 -0.431 0.374 1.00 0.00 H new ATOM 619 N SER A 42 9.831 2.776 -0.264 1.00 0.00 N ATOM 620 CA SER A 42 10.526 3.413 -1.377 1.00 0.00 C ATOM 621 C SER A 42 9.914 4.774 -1.692 1.00 0.00 C ATOM 622 O SER A 42 8.785 5.067 -1.296 1.00 0.00 O ATOM 623 CB SER A 42 10.475 2.519 -2.617 1.00 0.00 C ATOM 624 OG SER A 42 11.501 1.542 -2.585 1.00 0.00 O ATOM 0 H SER A 42 9.027 2.211 -0.537 1.00 0.00 H new ATOM 0 HA SER A 42 11.566 3.560 -1.087 1.00 0.00 H new ATOM 0 HB2 SER A 42 9.503 2.028 -2.676 1.00 0.00 H new ATOM 0 HB3 SER A 42 10.578 3.130 -3.514 1.00 0.00 H new ATOM 0 HG SER A 42 11.445 0.983 -3.388 1.00 0.00 H new ATOM 630 N LEU A 43 10.666 5.603 -2.406 1.00 0.00 N ATOM 631 CA LEU A 43 10.199 6.935 -2.776 1.00 0.00 C ATOM 632 C LEU A 43 8.946 6.852 -3.641 1.00 0.00 C ATOM 633 O LEU A 43 7.869 7.292 -3.238 1.00 0.00 O ATOM 634 CB LEU A 43 11.299 7.693 -3.522 1.00 0.00 C ATOM 635 CG LEU A 43 10.912 9.068 -4.070 1.00 0.00 C ATOM 636 CD1 LEU A 43 11.061 10.133 -2.995 1.00 0.00 C ATOM 637 CD2 LEU A 43 11.757 9.413 -5.288 1.00 0.00 C ATOM 0 H LEU A 43 11.603 5.377 -2.741 1.00 0.00 H new ATOM 0 HA LEU A 43 9.951 7.474 -1.861 1.00 0.00 H new ATOM 0 HB2 LEU A 43 12.147 7.818 -2.849 1.00 0.00 H new ATOM 0 HB3 LEU A 43 11.639 7.075 -4.353 1.00 0.00 H new ATOM 0 HG LEU A 43 9.866 9.035 -4.376 1.00 0.00 H new ATOM 0 HD11 LEU A 43 10.781 11.104 -3.404 1.00 0.00 H new ATOM 0 HD12 LEU A 43 10.412 9.893 -2.153 1.00 0.00 H new ATOM 0 HD13 LEU A 43 12.097 10.166 -2.657 1.00 0.00 H new ATOM 0 HD21 LEU A 43 11.468 10.394 -5.665 1.00 0.00 H new ATOM 0 HD22 LEU A 43 12.810 9.427 -5.008 1.00 0.00 H new ATOM 0 HD23 LEU A 43 11.598 8.665 -6.065 1.00 0.00 H new ATOM 649 N THR A 44 9.093 6.283 -4.834 1.00 0.00 N ATOM 650 CA THR A 44 7.973 6.140 -5.756 1.00 0.00 C ATOM 651 C THR A 44 6.859 5.302 -5.142 1.00 0.00 C ATOM 652 O THR A 44 5.683 5.657 -5.226 1.00 0.00 O ATOM 653 CB THR A 44 8.416 5.493 -7.082 1.00 0.00 C ATOM 654 OG1 THR A 44 9.753 5.894 -7.400 1.00 0.00 O ATOM 655 CG2 THR A 44 7.480 5.886 -8.215 1.00 0.00 C ATOM 0 H THR A 44 9.977 5.914 -5.184 1.00 0.00 H new ATOM 0 HA THR A 44 7.599 7.144 -5.957 1.00 0.00 H new ATOM 0 HB THR A 44 8.381 4.410 -6.962 1.00 0.00 H new ATOM 0 HG1 THR A 44 10.028 5.477 -8.243 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.813 5.417 -9.141 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.468 5.553 -7.983 1.00 0.00 H new ATOM 0 HG23 THR A 44 7.487 6.969 -8.334 1.00 0.00 H new ATOM 663 N SER A 45 7.235 4.186 -4.524 1.00 0.00 N ATOM 664 CA SER A 45 6.265 3.295 -3.898 1.00 0.00 C ATOM 665 C SER A 45 5.239 4.087 -3.094 1.00 0.00 C ATOM 666 O SER A 45 4.037 3.830 -3.177 1.00 0.00 O ATOM 667 CB SER A 45 6.977 2.291 -2.989 1.00 0.00 C ATOM 668 OG SER A 45 7.595 2.944 -1.893 1.00 0.00 O ATOM 0 H SER A 45 8.204 3.878 -4.444 1.00 0.00 H new ATOM 0 HA SER A 45 5.743 2.754 -4.687 1.00 0.00 H new ATOM 0 HB2 SER A 45 6.260 1.556 -2.622 1.00 0.00 H new ATOM 0 HB3 SER A 45 7.727 1.746 -3.562 1.00 0.00 H new ATOM 0 HG SER A 45 7.852 3.852 -2.156 1.00 0.00 H new ATOM 674 N ILE A 46 5.721 5.051 -2.317 1.00 0.00 N ATOM 675 CA ILE A 46 4.846 5.882 -1.500 1.00 0.00 C ATOM 676 C ILE A 46 3.975 6.784 -2.368 1.00 0.00 C ATOM 677 O ILE A 46 2.835 7.088 -2.017 1.00 0.00 O ATOM 678 CB ILE A 46 5.652 6.754 -0.520 1.00 0.00 C ATOM 679 CG1 ILE A 46 6.377 5.875 0.501 1.00 0.00 C ATOM 680 CG2 ILE A 46 4.737 7.746 0.182 1.00 0.00 C ATOM 681 CD1 ILE A 46 7.661 6.484 1.019 1.00 0.00 C ATOM 0 H ILE A 46 6.713 5.276 -2.236 1.00 0.00 H new ATOM 0 HA ILE A 46 4.209 5.205 -0.931 1.00 0.00 H new ATOM 0 HB ILE A 46 6.398 7.314 -1.084 1.00 0.00 H new ATOM 0 HG12 ILE A 46 5.710 5.683 1.342 1.00 0.00 H new ATOM 0 HG13 ILE A 46 6.600 4.911 0.045 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.322 8.355 0.871 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.262 8.390 -0.558 1.00 0.00 H new ATOM 0 HG23 ILE A 46 3.971 7.205 0.737 1.00 0.00 H new ATOM 0 HD11 ILE A 46 8.121 5.806 1.738 1.00 0.00 H new ATOM 0 HD12 ILE A 46 8.346 6.650 0.188 1.00 0.00 H new ATOM 0 HD13 ILE A 46 7.443 7.435 1.505 1.00 0.00 H new ATOM 693 N ILE A 47 4.521 7.209 -3.502 1.00 0.00 N ATOM 694 CA ILE A 47 3.794 8.074 -4.422 1.00 0.00 C ATOM 695 C ILE A 47 2.561 7.370 -4.981 1.00 0.00 C ATOM 696 O ILE A 47 1.437 7.844 -4.817 1.00 0.00 O ATOM 697 CB ILE A 47 4.685 8.530 -5.593 1.00 0.00 C ATOM 698 CG1 ILE A 47 5.926 9.252 -5.066 1.00 0.00 C ATOM 699 CG2 ILE A 47 3.902 9.429 -6.536 1.00 0.00 C ATOM 700 CD1 ILE A 47 7.001 9.451 -6.112 1.00 0.00 C ATOM 0 H ILE A 47 5.465 6.968 -3.806 1.00 0.00 H new ATOM 0 HA ILE A 47 3.484 8.949 -3.851 1.00 0.00 H new ATOM 0 HB ILE A 47 5.009 7.650 -6.149 1.00 0.00 H new ATOM 0 HG12 ILE A 47 5.630 10.224 -4.671 1.00 0.00 H new ATOM 0 HG13 ILE A 47 6.341 8.683 -4.234 1.00 0.00 H new ATOM 0 HG21 ILE A 47 4.546 9.743 -7.358 1.00 0.00 H new ATOM 0 HG22 ILE A 47 3.047 8.883 -6.933 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.552 10.307 -5.994 1.00 0.00 H new ATOM 0 HD11 ILE A 47 7.850 9.969 -5.667 1.00 0.00 H new ATOM 0 HD12 ILE A 47 7.325 8.481 -6.490 1.00 0.00 H new ATOM 0 HD13 ILE A 47 6.603 10.046 -6.934 1.00 0.00 H new ATOM 712 N GLU A 48 2.781 6.236 -5.639 1.00 0.00 N ATOM 713 CA GLU A 48 1.687 5.467 -6.220 1.00 0.00 C ATOM 714 C GLU A 48 0.435 5.562 -5.354 1.00 0.00 C ATOM 715 O GLU A 48 -0.658 5.838 -5.851 1.00 0.00 O ATOM 716 CB GLU A 48 2.097 4.002 -6.386 1.00 0.00 C ATOM 717 CG GLU A 48 2.860 3.725 -7.671 1.00 0.00 C ATOM 718 CD GLU A 48 3.244 2.265 -7.817 1.00 0.00 C ATOM 719 OE1 GLU A 48 2.435 1.491 -8.370 1.00 0.00 O ATOM 720 OE2 GLU A 48 4.355 1.899 -7.379 1.00 0.00 O ATOM 0 H GLU A 48 3.706 5.830 -5.783 1.00 0.00 H new ATOM 0 HA GLU A 48 1.461 5.887 -7.200 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.714 3.708 -5.537 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.203 3.378 -6.362 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.250 4.023 -8.523 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.761 4.338 -7.694 1.00 0.00 H new ATOM 727 N TYR A 49 0.601 5.330 -4.057 1.00 0.00 N ATOM 728 CA TYR A 49 -0.515 5.385 -3.120 1.00 0.00 C ATOM 729 C TYR A 49 -1.326 6.663 -3.316 1.00 0.00 C ATOM 730 O TYR A 49 -2.554 6.625 -3.403 1.00 0.00 O ATOM 731 CB TYR A 49 -0.006 5.307 -1.681 1.00 0.00 C ATOM 732 CG TYR A 49 -1.110 5.273 -0.648 1.00 0.00 C ATOM 733 CD1 TYR A 49 -1.869 6.404 -0.377 1.00 0.00 C ATOM 734 CD2 TYR A 49 -1.394 4.109 0.056 1.00 0.00 C ATOM 735 CE1 TYR A 49 -2.879 6.378 0.566 1.00 0.00 C ATOM 736 CE2 TYR A 49 -2.402 4.073 0.999 1.00 0.00 C ATOM 737 CZ TYR A 49 -3.142 5.210 1.251 1.00 0.00 C ATOM 738 OH TYR A 49 -4.146 5.178 2.191 1.00 0.00 O ATOM 0 H TYR A 49 1.499 5.102 -3.630 1.00 0.00 H new ATOM 0 HA TYR A 49 -1.163 4.530 -3.315 1.00 0.00 H new ATOM 0 HB2 TYR A 49 0.611 4.415 -1.571 1.00 0.00 H new ATOM 0 HB3 TYR A 49 0.637 6.165 -1.485 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -1.666 7.320 -0.912 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -0.816 3.217 -0.138 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -3.459 7.267 0.765 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -2.610 3.160 1.537 1.00 0.00 H new ATOM 0 HH TYR A 49 -4.201 4.280 2.580 1.00 0.00 H new ATOM 748 N TYR A 50 -0.631 7.792 -3.385 1.00 0.00 N ATOM 749 CA TYR A 50 -1.286 9.083 -3.569 1.00 0.00 C ATOM 750 C TYR A 50 -2.343 9.006 -4.666 1.00 0.00 C ATOM 751 O TYR A 50 -3.428 9.574 -4.540 1.00 0.00 O ATOM 752 CB TYR A 50 -0.253 10.157 -3.912 1.00 0.00 C ATOM 753 CG TYR A 50 -0.864 11.500 -4.241 1.00 0.00 C ATOM 754 CD1 TYR A 50 -1.240 11.816 -5.540 1.00 0.00 C ATOM 755 CD2 TYR A 50 -1.067 12.455 -3.251 1.00 0.00 C ATOM 756 CE1 TYR A 50 -1.798 13.043 -5.846 1.00 0.00 C ATOM 757 CE2 TYR A 50 -1.625 13.683 -3.547 1.00 0.00 C ATOM 758 CZ TYR A 50 -1.989 13.973 -4.844 1.00 0.00 C ATOM 759 OH TYR A 50 -2.545 15.195 -5.144 1.00 0.00 O ATOM 0 H TYR A 50 0.386 7.841 -3.316 1.00 0.00 H new ATOM 0 HA TYR A 50 -1.779 9.349 -2.634 1.00 0.00 H new ATOM 0 HB2 TYR A 50 0.430 10.274 -3.071 1.00 0.00 H new ATOM 0 HB3 TYR A 50 0.342 9.820 -4.761 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -1.094 11.090 -6.326 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -0.783 12.233 -2.233 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -2.083 13.273 -6.862 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -1.775 14.413 -2.765 1.00 0.00 H new ATOM 0 HH TYR A 50 -2.612 15.733 -4.328 1.00 0.00 H new