USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 168 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 13 THR OG1 : rot 145:sc= -2.72! USER MOD Single : A 16 GLN : amide:sc= -2.62! C(o=-2.6!,f=-3.5!) USER MOD Single : A 18 LYS NZ :NH3+ -161:sc= -1.13 (180deg=-1.83!) USER MOD Single : A 19 HIS :FLIP no HD1:sc= -4.28! C(o=-5.5!,f=-4.3!) USER MOD Single : A 20 SER OG : rot 180:sc= 0.103 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot -86:sc= 1.16 USER MOD Single : A 26 SER OG : rot 3:sc= 1.05 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot -160:sc= -0.796 USER MOD ----------------------------------------------------------------- ATOM 186 N CYS A 12 0.393 10.475 0.784 1.00 1.00 N ATOM 187 CA CYS A 12 0.260 9.090 0.287 1.00 1.00 C ATOM 188 C CYS A 12 0.444 8.166 1.500 1.00 1.00 C ATOM 189 O CYS A 12 1.324 8.349 2.321 1.00 1.00 O ATOM 190 CB CYS A 12 1.335 8.850 -0.777 1.00 1.00 C ATOM 191 SG CYS A 12 2.927 8.222 -0.171 1.00 1.00 S ATOM 0 HA CYS A 12 -0.710 8.899 -0.172 1.00 1.00 H new ATOM 0 HB2 CYS A 12 0.943 8.144 -1.509 1.00 1.00 H new ATOM 0 HB3 CYS A 12 1.513 9.788 -1.303 1.00 1.00 H new ATOM 196 N THR A 13 -0.431 7.206 1.594 1.00 1.00 N ATOM 197 CA THR A 13 -0.403 6.223 2.691 1.00 1.00 C ATOM 198 C THR A 13 -0.951 4.897 2.169 1.00 1.00 C ATOM 199 O THR A 13 -1.717 4.870 1.220 1.00 1.00 O ATOM 200 CB THR A 13 -1.279 6.747 3.869 1.00 1.00 C ATOM 201 OG1 THR A 13 -2.472 5.974 3.890 1.00 1.00 O ATOM 202 CG2 THR A 13 -1.797 8.189 3.689 1.00 1.00 C ATOM 0 H THR A 13 -1.189 7.065 0.926 1.00 1.00 H new ATOM 0 HA THR A 13 0.616 6.077 3.050 1.00 1.00 H new ATOM 0 HB THR A 13 -0.646 6.690 4.755 1.00 1.00 H new ATOM 0 HG1 THR A 13 -2.763 5.846 4.817 1.00 1.00 H new ATOM 0 HG21 THR A 13 -2.397 8.471 4.555 1.00 1.00 H new ATOM 0 HG22 THR A 13 -0.951 8.870 3.596 1.00 1.00 H new ATOM 0 HG23 THR A 13 -2.410 8.246 2.789 1.00 1.00 H new ATOM 210 N ALA A 14 -0.575 3.829 2.815 1.00 1.00 N ATOM 211 CA ALA A 14 -1.086 2.515 2.349 1.00 1.00 C ATOM 212 C ALA A 14 -2.522 2.398 2.914 1.00 1.00 C ATOM 213 O ALA A 14 -3.231 1.431 2.697 1.00 1.00 O ATOM 214 CB ALA A 14 -0.188 1.411 2.904 1.00 1.00 C ATOM 0 H ALA A 14 0.047 3.808 3.623 1.00 1.00 H new ATOM 0 HA ALA A 14 -1.090 2.425 1.263 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -0.554 0.441 2.568 1.00 1.00 H new ATOM 0 HB2 ALA A 14 0.832 1.558 2.547 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.200 1.446 3.993 1.00 1.00 H new ATOM 220 N PHE A 15 -2.894 3.424 3.631 1.00 1.00 N ATOM 221 CA PHE A 15 -4.219 3.525 4.257 1.00 1.00 C ATOM 222 C PHE A 15 -5.111 4.248 3.240 1.00 1.00 C ATOM 223 O PHE A 15 -6.245 4.551 3.538 1.00 1.00 O ATOM 224 CB PHE A 15 -4.116 4.336 5.544 1.00 1.00 C ATOM 225 CG PHE A 15 -2.720 4.239 6.173 1.00 1.00 C ATOM 226 CD1 PHE A 15 -2.084 3.021 6.280 1.00 1.00 C ATOM 227 CD2 PHE A 15 -2.079 5.374 6.618 1.00 1.00 C ATOM 228 CE1 PHE A 15 -0.826 2.934 6.818 1.00 1.00 C ATOM 229 CE2 PHE A 15 -0.823 5.295 7.159 1.00 1.00 C ATOM 230 CZ PHE A 15 -0.185 4.075 7.263 1.00 1.00 C ATOM 0 H PHE A 15 -2.293 4.229 3.809 1.00 1.00 H new ATOM 0 HA PHE A 15 -4.625 2.547 4.514 1.00 1.00 H new ATOM 0 HB2 PHE A 15 -4.348 5.380 5.334 1.00 1.00 H new ATOM 0 HB3 PHE A 15 -4.860 3.981 6.257 1.00 1.00 H new ATOM 0 HD1 PHE A 15 -2.582 2.126 5.937 1.00 1.00 H new ATOM 0 HD2 PHE A 15 -2.570 6.333 6.540 1.00 1.00 H new ATOM 0 HE1 PHE A 15 -0.336 1.975 6.894 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -0.330 6.191 7.506 1.00 1.00 H new ATOM 0 HZ PHE A 15 0.806 4.013 7.688 1.00 1.00 H new ATOM 240 N GLN A 16 -4.549 4.565 2.094 1.00 1.00 N ATOM 241 CA GLN A 16 -5.310 5.243 0.994 1.00 1.00 C ATOM 242 C GLN A 16 -4.715 5.044 -0.417 1.00 1.00 C ATOM 243 O GLN A 16 -5.397 4.567 -1.302 1.00 1.00 O ATOM 244 CB GLN A 16 -5.400 6.731 1.201 1.00 1.00 C ATOM 245 CG GLN A 16 -4.603 7.159 2.372 1.00 1.00 C ATOM 246 CD GLN A 16 -4.764 8.649 2.366 1.00 1.00 C ATOM 247 OE1 GLN A 16 -3.929 9.376 1.878 1.00 1.00 O ATOM 248 NE2 GLN A 16 -5.846 9.108 2.898 1.00 1.00 N ATOM 0 H GLN A 16 -3.571 4.377 1.872 1.00 1.00 H new ATOM 0 HA GLN A 16 -6.288 4.764 1.044 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -5.045 7.247 0.309 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -6.442 7.019 1.342 1.00 1.00 H new ATOM 0 HG2 GLN A 16 -4.975 6.717 3.296 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -3.557 6.866 2.277 1.00 1.00 H new ATOM 0 HE21 GLN A 16 -6.529 8.466 3.300 1.00 1.00 H new ATOM 0 HE22 GLN A 16 -6.019 10.113 2.916 1.00 1.00 H new ATOM 257 N CYS A 17 -3.463 5.415 -0.586 1.00 1.00 N ATOM 258 CA CYS A 17 -2.726 5.299 -1.900 1.00 1.00 C ATOM 259 C CYS A 17 -3.223 4.135 -2.723 1.00 1.00 C ATOM 260 O CYS A 17 -3.595 4.191 -3.888 1.00 1.00 O ATOM 261 CB CYS A 17 -1.165 5.065 -1.718 1.00 1.00 C ATOM 262 SG CYS A 17 -0.048 5.578 -3.066 1.00 1.00 S ATOM 0 H CYS A 17 -2.896 5.811 0.164 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.913 6.251 -2.397 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.854 5.587 -0.813 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -1.007 4.001 -1.543 1.00 1.00 H new ATOM 267 N LYS A 18 -3.194 3.049 -2.015 1.00 1.00 N ATOM 268 CA LYS A 18 -3.622 1.774 -2.607 1.00 1.00 C ATOM 269 C LYS A 18 -3.792 0.689 -1.544 1.00 1.00 C ATOM 270 O LYS A 18 -2.962 -0.192 -1.449 1.00 1.00 O ATOM 271 CB LYS A 18 -2.533 1.429 -3.668 1.00 1.00 C ATOM 272 CG LYS A 18 -2.892 0.157 -4.449 1.00 1.00 C ATOM 273 CD LYS A 18 -4.270 0.296 -5.164 1.00 1.00 C ATOM 274 CE LYS A 18 -4.258 1.392 -6.265 1.00 1.00 C ATOM 275 NZ LYS A 18 -4.567 2.754 -5.707 1.00 1.00 N ATOM 0 H LYS A 18 -2.888 2.996 -1.043 1.00 1.00 H new ATOM 0 HA LYS A 18 -4.604 1.845 -3.074 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -2.421 2.263 -4.361 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -1.571 1.294 -3.173 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -2.117 -0.049 -5.187 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -2.918 -0.694 -3.768 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -4.543 -0.660 -5.610 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -5.037 0.534 -4.427 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -3.281 1.411 -6.747 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -4.988 1.141 -7.034 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -4.865 3.386 -6.478 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -5.332 2.677 -5.007 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -3.718 3.143 -5.250 1.00 1.00 H new ATOM 289 N HIS A 19 -4.840 0.769 -0.776 1.00 1.00 N ATOM 290 CA HIS A 19 -5.115 -0.234 0.292 1.00 1.00 C ATOM 291 C HIS A 19 -4.578 -1.656 0.001 1.00 1.00 C ATOM 292 O HIS A 19 -3.541 -2.069 0.498 1.00 1.00 O ATOM 293 CB HIS A 19 -6.630 -0.251 0.479 1.00 1.00 C ATOM 294 CG HIS A 19 -7.074 1.081 1.074 1.00 1.00 C ATOM 295 ND1 HIS A 19 -7.473 2.225 0.419 1.00 1.00 N flip ATOM 296 CD2 HIS A 19 -7.114 1.258 2.357 1.00 1.00 C flip ATOM 297 CE1 HIS A 19 -7.769 3.125 1.311 1.00 1.00 C flip ATOM 298 NE2 HIS A 19 -7.535 2.489 2.428 1.00 1.00 N flip ATOM 0 H HIS A 19 -5.538 1.509 -0.845 1.00 1.00 H new ATOM 0 HA HIS A 19 -4.582 0.063 1.195 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -7.125 -0.419 -0.477 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -6.919 -1.071 1.136 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -6.866 0.571 3.152 1.00 1.00 H new ATOM 0 HE1 HIS A 19 -8.118 4.137 1.166 1.00 1.00 H new ATOM 0 HE2 HIS A 19 -7.678 2.943 3.330 1.00 1.00 H new ATOM 306 N SER A 20 -5.305 -2.373 -0.817 1.00 1.00 N ATOM 307 CA SER A 20 -4.915 -3.762 -1.181 1.00 1.00 C ATOM 308 C SER A 20 -3.593 -3.978 -1.932 1.00 1.00 C ATOM 309 O SER A 20 -3.454 -4.934 -2.678 1.00 1.00 O ATOM 310 CB SER A 20 -6.091 -4.390 -2.013 1.00 1.00 C ATOM 311 OG SER A 20 -7.206 -3.512 -1.843 1.00 1.00 O ATOM 0 H SER A 20 -6.167 -2.046 -1.254 1.00 1.00 H new ATOM 0 HA SER A 20 -4.730 -4.249 -0.223 1.00 1.00 H new ATOM 0 HB2 SER A 20 -5.821 -4.478 -3.065 1.00 1.00 H new ATOM 0 HB3 SER A 20 -6.327 -5.394 -1.659 1.00 1.00 H new ATOM 0 HG SER A 20 -7.973 -3.857 -2.346 1.00 1.00 H new ATOM 317 N ALA A 21 -2.636 -3.115 -1.756 1.00 1.00 N ATOM 318 CA ALA A 21 -1.355 -3.322 -2.457 1.00 1.00 C ATOM 319 C ALA A 21 -0.258 -2.934 -1.509 1.00 1.00 C ATOM 320 O ALA A 21 0.888 -2.986 -1.896 1.00 1.00 O ATOM 321 CB ALA A 21 -1.287 -2.464 -3.702 1.00 1.00 C ATOM 0 H ALA A 21 -2.689 -2.286 -1.163 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.255 -4.363 -2.764 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -0.335 -2.630 -4.206 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -2.104 -2.730 -4.372 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -1.373 -1.413 -3.425 1.00 1.00 H new ATOM 327 N LYS A 22 -0.592 -2.567 -0.298 1.00 1.00 N ATOM 328 CA LYS A 22 0.523 -2.184 0.625 1.00 1.00 C ATOM 329 C LYS A 22 1.420 -3.403 0.846 1.00 1.00 C ATOM 330 O LYS A 22 2.570 -3.288 1.205 1.00 1.00 O ATOM 331 CB LYS A 22 -0.080 -1.682 1.963 1.00 1.00 C ATOM 332 CG LYS A 22 -0.757 -2.813 2.763 1.00 1.00 C ATOM 333 CD LYS A 22 -1.208 -2.205 4.098 1.00 1.00 C ATOM 334 CE LYS A 22 -2.061 -3.209 4.881 1.00 1.00 C ATOM 335 NZ LYS A 22 -1.178 -4.121 5.672 1.00 1.00 N ATOM 0 H LYS A 22 -1.538 -2.516 0.080 1.00 1.00 H new ATOM 0 HA LYS A 22 1.124 -1.383 0.196 1.00 1.00 H new ATOM 0 HB2 LYS A 22 0.708 -1.234 2.568 1.00 1.00 H new ATOM 0 HB3 LYS A 22 -0.809 -0.898 1.758 1.00 1.00 H new ATOM 0 HG2 LYS A 22 -1.608 -3.217 2.215 1.00 1.00 H new ATOM 0 HG3 LYS A 22 -0.064 -3.638 2.929 1.00 1.00 H new ATOM 0 HD2 LYS A 22 -0.337 -1.920 4.688 1.00 1.00 H new ATOM 0 HD3 LYS A 22 -1.781 -1.296 3.916 1.00 1.00 H new ATOM 0 HE2 LYS A 22 -2.741 -2.679 5.548 1.00 1.00 H new ATOM 0 HE3 LYS A 22 -2.676 -3.790 4.194 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 -1.763 -4.799 6.200 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 -0.546 -4.638 5.027 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 -0.609 -3.561 6.339 1.00 1.00 H new ATOM 349 N TYR A 23 0.845 -4.547 0.605 1.00 1.00 N ATOM 350 CA TYR A 23 1.601 -5.815 0.773 1.00 1.00 C ATOM 351 C TYR A 23 2.164 -6.237 -0.593 1.00 1.00 C ATOM 352 O TYR A 23 2.685 -7.322 -0.748 1.00 1.00 O ATOM 353 CB TYR A 23 0.624 -6.841 1.354 1.00 1.00 C ATOM 354 CG TYR A 23 -0.700 -6.895 0.577 1.00 1.00 C ATOM 355 CD1 TYR A 23 -0.828 -7.646 -0.576 1.00 1.00 C ATOM 356 CD2 TYR A 23 -1.796 -6.204 1.050 1.00 1.00 C ATOM 357 CE1 TYR A 23 -2.037 -7.702 -1.238 1.00 1.00 C ATOM 358 CE2 TYR A 23 -3.000 -6.262 0.386 1.00 1.00 C ATOM 359 CZ TYR A 23 -3.130 -7.011 -0.763 1.00 1.00 C ATOM 360 OH TYR A 23 -4.334 -7.072 -1.434 1.00 1.00 O ATOM 0 H TYR A 23 -0.121 -4.657 0.297 1.00 1.00 H new ATOM 0 HA TYR A 23 2.450 -5.716 1.450 1.00 1.00 H new ATOM 0 HB2 TYR A 23 1.088 -7.827 1.344 1.00 1.00 H new ATOM 0 HB3 TYR A 23 0.421 -6.595 2.396 1.00 1.00 H new ATOM 0 HD1 TYR A 23 0.022 -8.191 -0.960 1.00 1.00 H new ATOM 0 HD2 TYR A 23 -1.709 -5.612 1.949 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -2.127 -8.293 -2.137 1.00 1.00 H new ATOM 0 HE2 TYR A 23 -3.850 -5.716 0.769 1.00 1.00 H new ATOM 0 HH TYR A 23 -4.349 -6.394 -2.142 1.00 1.00 H new ATOM 370 N ARG A 24 2.014 -5.351 -1.543 1.00 1.00 N ATOM 371 CA ARG A 24 2.510 -5.574 -2.924 1.00 1.00 C ATOM 372 C ARG A 24 3.683 -4.647 -3.250 1.00 1.00 C ATOM 373 O ARG A 24 4.673 -5.101 -3.790 1.00 1.00 O ATOM 374 CB ARG A 24 1.370 -5.348 -3.878 1.00 1.00 C ATOM 375 CG ARG A 24 0.746 -6.731 -4.218 1.00 1.00 C ATOM 376 CD ARG A 24 -0.758 -6.599 -4.395 1.00 1.00 C ATOM 377 NE ARG A 24 -1.034 -5.321 -5.121 1.00 1.00 N ATOM 378 CZ ARG A 24 -0.785 -5.229 -6.393 1.00 1.00 C ATOM 379 NH1 ARG A 24 -1.616 -5.774 -7.229 1.00 1.00 N ATOM 380 NH2 ARG A 24 0.293 -4.596 -6.749 1.00 1.00 N ATOM 0 H ARG A 24 1.551 -4.452 -1.408 1.00 1.00 H new ATOM 0 HA ARG A 24 2.877 -6.596 -3.018 1.00 1.00 H new ATOM 0 HB2 ARG A 24 0.623 -4.693 -3.430 1.00 1.00 H new ATOM 0 HB3 ARG A 24 1.723 -4.856 -4.784 1.00 1.00 H new ATOM 0 HG2 ARG A 24 1.194 -7.126 -5.130 1.00 1.00 H new ATOM 0 HG3 ARG A 24 0.965 -7.443 -3.422 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -1.150 -7.447 -4.956 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -1.256 -6.600 -3.426 1.00 1.00 H new ATOM 0 HE ARG A 24 -1.418 -4.521 -4.617 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -2.443 -6.261 -6.882 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -1.442 -5.715 -8.232 1.00 1.00 H new ATOM 0 HH21 ARG A 24 0.906 -4.194 -6.040 1.00 1.00 H new ATOM 0 HH22 ARG A 24 0.526 -4.501 -7.738 1.00 1.00 H new ATOM 394 N LEU A 25 3.557 -3.378 -2.942 1.00 1.00 N ATOM 395 CA LEU A 25 4.691 -2.465 -3.233 1.00 1.00 C ATOM 396 C LEU A 25 5.342 -2.540 -1.871 1.00 1.00 C ATOM 397 O LEU A 25 6.198 -3.371 -1.652 1.00 1.00 O ATOM 398 CB LEU A 25 4.219 -1.006 -3.570 1.00 1.00 C ATOM 399 CG LEU A 25 2.708 -0.755 -3.540 1.00 1.00 C ATOM 400 CD1 LEU A 25 1.915 -1.712 -4.471 1.00 1.00 C ATOM 401 CD2 LEU A 25 2.230 -0.675 -2.105 1.00 1.00 C ATOM 0 H LEU A 25 2.737 -2.949 -2.513 1.00 1.00 H new ATOM 0 HA LEU A 25 5.309 -2.723 -4.093 1.00 1.00 H new ATOM 0 HB2 LEU A 25 4.693 -0.322 -2.866 1.00 1.00 H new ATOM 0 HB3 LEU A 25 4.589 -0.748 -4.562 1.00 1.00 H new ATOM 0 HG LEU A 25 2.494 0.219 -3.980 1.00 1.00 H new ATOM 0 HD11 LEU A 25 0.851 -1.484 -4.406 1.00 1.00 H new ATOM 0 HD12 LEU A 25 2.252 -1.581 -5.499 1.00 1.00 H new ATOM 0 HD13 LEU A 25 2.085 -2.743 -4.162 1.00 1.00 H new ATOM 0 HD21 LEU A 25 1.155 -0.496 -2.089 1.00 1.00 H new ATOM 0 HD22 LEU A 25 2.450 -1.613 -1.596 1.00 1.00 H new ATOM 0 HD23 LEU A 25 2.741 0.142 -1.596 1.00 1.00 H new ATOM 413 N SER A 26 4.928 -1.692 -0.982 1.00 1.00 N ATOM 414 CA SER A 26 5.478 -1.670 0.396 1.00 1.00 C ATOM 415 C SER A 26 4.482 -0.914 1.258 1.00 1.00 C ATOM 416 O SER A 26 4.130 -1.351 2.333 1.00 1.00 O ATOM 417 CB SER A 26 6.847 -0.950 0.430 1.00 1.00 C ATOM 418 OG SER A 26 7.782 -1.866 -0.126 1.00 1.00 O ATOM 0 H SER A 26 4.209 -0.991 -1.158 1.00 1.00 H new ATOM 0 HA SER A 26 5.630 -2.686 0.759 1.00 1.00 H new ATOM 0 HB2 SER A 26 6.816 -0.025 -0.146 1.00 1.00 H new ATOM 0 HB3 SER A 26 7.122 -0.682 1.450 1.00 1.00 H new ATOM 0 HG SER A 26 7.313 -2.675 -0.419 1.00 1.00 H new ATOM 424 N PHE A 27 4.049 0.207 0.743 1.00 1.00 N ATOM 425 CA PHE A 27 3.076 1.063 1.481 1.00 1.00 C ATOM 426 C PHE A 27 2.390 2.077 0.551 1.00 1.00 C ATOM 427 O PHE A 27 1.186 2.138 0.395 1.00 1.00 O ATOM 428 CB PHE A 27 3.790 1.861 2.560 1.00 1.00 C ATOM 429 CG PHE A 27 4.146 1.039 3.805 1.00 1.00 C ATOM 430 CD1 PHE A 27 3.168 0.528 4.636 1.00 1.00 C ATOM 431 CD2 PHE A 27 5.474 0.802 4.102 1.00 1.00 C ATOM 432 CE1 PHE A 27 3.513 -0.205 5.749 1.00 1.00 C ATOM 433 CE2 PHE A 27 5.821 0.068 5.213 1.00 1.00 C ATOM 434 CZ PHE A 27 4.842 -0.435 6.041 1.00 1.00 C ATOM 0 H PHE A 27 4.332 0.569 -0.168 1.00 1.00 H new ATOM 0 HA PHE A 27 2.332 0.391 1.910 1.00 1.00 H new ATOM 0 HB2 PHE A 27 4.704 2.283 2.142 1.00 1.00 H new ATOM 0 HB3 PHE A 27 3.159 2.698 2.857 1.00 1.00 H new ATOM 0 HD1 PHE A 27 2.127 0.705 4.411 1.00 1.00 H new ATOM 0 HD2 PHE A 27 6.246 1.196 3.457 1.00 1.00 H new ATOM 0 HE1 PHE A 27 2.743 -0.601 6.394 1.00 1.00 H new ATOM 0 HE2 PHE A 27 6.862 -0.114 5.436 1.00 1.00 H new ATOM 0 HZ PHE A 27 5.113 -1.007 6.916 1.00 1.00 H new ATOM 444 N CYS A 28 3.267 2.843 -0.036 1.00 1.00 N ATOM 445 CA CYS A 28 2.903 3.931 -0.981 1.00 1.00 C ATOM 446 C CYS A 28 3.428 3.686 -2.394 1.00 1.00 C ATOM 447 O CYS A 28 4.584 3.384 -2.564 1.00 1.00 O ATOM 448 CB CYS A 28 3.506 5.208 -0.488 1.00 1.00 C ATOM 449 SG CYS A 28 2.613 6.366 0.589 1.00 1.00 S ATOM 0 H CYS A 28 4.272 2.751 0.111 1.00 1.00 H new ATOM 0 HA CYS A 28 1.815 3.973 -1.025 1.00 1.00 H new ATOM 0 HB2 CYS A 28 4.421 4.936 0.039 1.00 1.00 H new ATOM 0 HB3 CYS A 28 3.803 5.772 -1.372 1.00 1.00 H new ATOM 454 N ARG A 29 2.554 3.842 -3.344 1.00 1.00 N ATOM 455 CA ARG A 29 2.893 3.648 -4.795 1.00 1.00 C ATOM 456 C ARG A 29 1.923 4.288 -5.802 1.00 1.00 C ATOM 457 O ARG A 29 2.360 4.966 -6.706 1.00 1.00 O ATOM 458 CB ARG A 29 2.979 2.174 -5.117 1.00 1.00 C ATOM 459 CG ARG A 29 3.725 1.986 -6.454 1.00 1.00 C ATOM 460 CD ARG A 29 3.399 0.603 -7.025 1.00 1.00 C ATOM 461 NE ARG A 29 1.996 0.709 -7.536 1.00 1.00 N ATOM 462 CZ ARG A 29 1.751 0.562 -8.812 1.00 1.00 C ATOM 463 NH1 ARG A 29 2.570 1.165 -9.621 1.00 1.00 N ATOM 464 NH2 ARG A 29 0.735 -0.150 -9.212 1.00 1.00 N ATOM 0 H ARG A 29 1.583 4.105 -3.177 1.00 1.00 H new ATOM 0 HA ARG A 29 3.847 4.161 -4.912 1.00 1.00 H new ATOM 0 HB2 ARG A 29 3.501 1.646 -4.319 1.00 1.00 H new ATOM 0 HB3 ARG A 29 1.979 1.745 -5.182 1.00 1.00 H new ATOM 0 HG2 ARG A 29 3.431 2.762 -7.160 1.00 1.00 H new ATOM 0 HG3 ARG A 29 4.800 2.085 -6.301 1.00 1.00 H new ATOM 0 HD2 ARG A 29 4.090 0.334 -7.824 1.00 1.00 H new ATOM 0 HD3 ARG A 29 3.482 -0.168 -6.259 1.00 1.00 H new ATOM 0 HE ARG A 29 1.231 0.896 -6.888 1.00 1.00 H new ATOM 0 HH11 ARG A 29 3.346 1.711 -9.247 1.00 1.00 H new ATOM 0 HH12 ARG A 29 2.437 1.092 -10.630 1.00 1.00 H new ATOM 0 HH21 ARG A 29 0.125 -0.597 -8.528 1.00 1.00 H new ATOM 0 HH22 ARG A 29 0.550 -0.260 -10.209 1.00 1.00 H new ATOM 478 N LYS A 30 0.638 4.067 -5.659 1.00 1.00 N ATOM 479 CA LYS A 30 -0.305 4.709 -6.662 1.00 1.00 C ATOM 480 C LYS A 30 -0.305 6.227 -6.392 1.00 1.00 C ATOM 481 O LYS A 30 0.350 6.973 -7.086 1.00 1.00 O ATOM 482 CB LYS A 30 -1.728 4.115 -6.484 1.00 1.00 C ATOM 483 CG LYS A 30 -2.679 4.589 -7.650 1.00 1.00 C ATOM 484 CD LYS A 30 -3.368 5.950 -7.294 1.00 1.00 C ATOM 485 CE LYS A 30 -4.654 6.175 -8.153 1.00 1.00 C ATOM 486 NZ LYS A 30 -4.856 7.629 -8.456 1.00 1.00 N ATOM 0 H LYS A 30 0.205 3.499 -4.931 1.00 1.00 H new ATOM 0 HA LYS A 30 0.014 4.516 -7.686 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -1.674 3.026 -6.471 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -2.140 4.425 -5.523 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -2.105 4.697 -8.571 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -3.439 3.830 -7.836 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -3.628 5.963 -6.236 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -2.668 6.769 -7.461 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -4.575 5.614 -9.084 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -5.523 5.788 -7.620 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -5.717 7.748 -9.027 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -4.955 8.159 -7.566 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -4.037 7.990 -8.985 1.00 1.00 H new ATOM 500 N THR A 31 -1.023 6.665 -5.396 1.00 1.00 N ATOM 501 CA THR A 31 -1.096 8.123 -5.022 1.00 1.00 C ATOM 502 C THR A 31 0.313 8.641 -4.677 1.00 1.00 C ATOM 503 O THR A 31 0.572 9.814 -4.507 1.00 1.00 O ATOM 504 CB THR A 31 -2.023 8.176 -3.843 1.00 1.00 C ATOM 505 OG1 THR A 31 -3.149 7.430 -4.308 1.00 1.00 O ATOM 506 CG2 THR A 31 -2.511 9.613 -3.512 1.00 1.00 C ATOM 0 H THR A 31 -1.585 6.057 -4.800 1.00 1.00 H new ATOM 0 HA THR A 31 -1.463 8.756 -5.830 1.00 1.00 H new ATOM 0 HB THR A 31 -1.536 7.807 -2.941 1.00 1.00 H new ATOM 0 HG1 THR A 31 -3.935 7.653 -3.767 1.00 1.00 H new ATOM 0 HG21 THR A 31 -3.177 9.581 -2.650 1.00 1.00 H new ATOM 0 HG22 THR A 31 -1.653 10.245 -3.284 1.00 1.00 H new ATOM 0 HG23 THR A 31 -3.046 10.022 -4.369 1.00 1.00 H new ATOM 514 N CYS A 32 1.174 7.678 -4.589 1.00 1.00 N ATOM 515 CA CYS A 32 2.600 7.849 -4.273 1.00 1.00 C ATOM 516 C CYS A 32 3.568 7.851 -5.448 1.00 1.00 C ATOM 517 O CYS A 32 4.678 8.301 -5.250 1.00 1.00 O ATOM 518 CB CYS A 32 2.914 6.746 -3.328 1.00 1.00 C ATOM 519 SG CYS A 32 1.636 6.212 -2.160 1.00 1.00 S ATOM 0 H CYS A 32 0.916 6.702 -4.737 1.00 1.00 H new ATOM 0 HA CYS A 32 2.743 8.849 -3.864 1.00 1.00 H new ATOM 0 HB2 CYS A 32 3.206 5.878 -3.919 1.00 1.00 H new ATOM 0 HB3 CYS A 32 3.787 7.046 -2.749 1.00 1.00 H new