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 131:sc= -1.62! USER MOD Single : A 16 GLN : amide:sc= -2.6! C(o=-2.6!,f=-3.7!) USER MOD Single : A 18 LYS NZ :NH3+ 156:sc= 0 (180deg=-0.414) USER MOD Single : A 19 HIS :FLIP no HD1:sc= -4.47! C(o=-5.9!,f=-4.5!) USER MOD Single : A 20 SER OG : rot 180:sc= 0.122 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= -1.15 USER MOD Single : A 26 SER OG : rot 11:sc= 1.18 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot -160:sc= -0.769 USER MOD ----------------------------------------------------------------- ATOM 186 N CYS A 12 0.264 10.339 0.955 1.00 1.00 N ATOM 187 CA CYS A 12 0.217 8.980 0.375 1.00 1.00 C ATOM 188 C CYS A 12 0.434 8.058 1.570 1.00 1.00 C ATOM 189 O CYS A 12 1.260 8.331 2.423 1.00 1.00 O ATOM 190 CB CYS A 12 1.331 8.794 -0.662 1.00 1.00 C ATOM 191 SG CYS A 12 2.885 8.078 -0.056 1.00 1.00 S ATOM 0 HA CYS A 12 -0.720 8.779 -0.145 1.00 1.00 H new ATOM 0 HB2 CYS A 12 0.951 8.158 -1.462 1.00 1.00 H new ATOM 0 HB3 CYS A 12 1.552 9.765 -1.104 1.00 1.00 H new ATOM 196 N THR A 13 -0.326 7.007 1.629 1.00 1.00 N ATOM 197 CA THR A 13 -0.207 6.045 2.732 1.00 1.00 C ATOM 198 C THR A 13 -0.816 4.758 2.212 1.00 1.00 C ATOM 199 O THR A 13 -1.620 4.808 1.297 1.00 1.00 O ATOM 200 CB THR A 13 -0.989 6.579 3.957 1.00 1.00 C ATOM 201 OG1 THR A 13 -2.235 5.902 4.011 1.00 1.00 O ATOM 202 CG2 THR A 13 -1.412 8.054 3.864 1.00 1.00 C ATOM 0 H THR A 13 -1.040 6.776 0.938 1.00 1.00 H new ATOM 0 HA THR A 13 0.824 5.887 3.048 1.00 1.00 H new ATOM 0 HB THR A 13 -0.316 6.436 4.802 1.00 1.00 H new ATOM 0 HG1 THR A 13 -2.387 5.568 4.920 1.00 1.00 H new ATOM 0 HG21 THR A 13 -1.953 8.335 4.768 1.00 1.00 H new ATOM 0 HG22 THR A 13 -0.526 8.681 3.762 1.00 1.00 H new ATOM 0 HG23 THR A 13 -2.057 8.193 2.997 1.00 1.00 H new ATOM 210 N ALA A 14 -0.459 3.652 2.795 1.00 1.00 N ATOM 211 CA ALA A 14 -1.060 2.398 2.293 1.00 1.00 C ATOM 212 C ALA A 14 -2.501 2.382 2.842 1.00 1.00 C ATOM 213 O ALA A 14 -3.273 1.481 2.582 1.00 1.00 O ATOM 214 CB ALA A 14 -0.255 1.212 2.831 1.00 1.00 C ATOM 0 H ALA A 14 0.199 3.564 3.569 1.00 1.00 H new ATOM 0 HA ALA A 14 -1.058 2.332 1.205 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -0.690 0.282 2.466 1.00 1.00 H new ATOM 0 HB2 ALA A 14 0.777 1.288 2.489 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.278 1.221 3.921 1.00 1.00 H new ATOM 220 N PHE A 15 -2.824 3.395 3.604 1.00 1.00 N ATOM 221 CA PHE A 15 -4.161 3.537 4.199 1.00 1.00 C ATOM 222 C PHE A 15 -4.982 4.344 3.194 1.00 1.00 C ATOM 223 O PHE A 15 -6.103 4.706 3.467 1.00 1.00 O ATOM 224 CB PHE A 15 -4.054 4.282 5.514 1.00 1.00 C ATOM 225 CG PHE A 15 -2.691 4.065 6.180 1.00 1.00 C ATOM 226 CD1 PHE A 15 -2.097 2.818 6.201 1.00 1.00 C ATOM 227 CD2 PHE A 15 -2.039 5.132 6.751 1.00 1.00 C ATOM 228 CE1 PHE A 15 -0.868 2.649 6.784 1.00 1.00 C ATOM 229 CE2 PHE A 15 -0.812 4.971 7.337 1.00 1.00 C ATOM 230 CZ PHE A 15 -0.216 3.725 7.356 1.00 1.00 C ATOM 0 H PHE A 15 -2.182 4.152 3.839 1.00 1.00 H new ATOM 0 HA PHE A 15 -4.624 2.571 4.402 1.00 1.00 H new ATOM 0 HB2 PHE A 15 -4.210 5.347 5.342 1.00 1.00 H new ATOM 0 HB3 PHE A 15 -4.845 3.949 6.186 1.00 1.00 H new ATOM 0 HD1 PHE A 15 -2.603 1.973 5.757 1.00 1.00 H new ATOM 0 HD2 PHE A 15 -2.500 6.109 6.737 1.00 1.00 H new ATOM 0 HE1 PHE A 15 -0.408 1.672 6.796 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -0.311 5.817 7.784 1.00 1.00 H new ATOM 0 HZ PHE A 15 0.753 3.593 7.815 1.00 1.00 H new ATOM 240 N GLN A 16 -4.381 4.668 2.077 1.00 1.00 N ATOM 241 CA GLN A 16 -5.094 5.422 1.005 1.00 1.00 C ATOM 242 C GLN A 16 -4.487 5.175 -0.384 1.00 1.00 C ATOM 243 O GLN A 16 -5.159 4.677 -1.267 1.00 1.00 O ATOM 244 CB GLN A 16 -5.065 6.920 1.234 1.00 1.00 C ATOM 245 CG GLN A 16 -4.270 7.263 2.442 1.00 1.00 C ATOM 246 CD GLN A 16 -4.300 8.764 2.487 1.00 1.00 C ATOM 247 OE1 GLN A 16 -3.401 9.461 2.071 1.00 1.00 O ATOM 248 NE2 GLN A 16 -5.364 9.285 2.992 1.00 1.00 N ATOM 0 H GLN A 16 -3.411 4.438 1.861 1.00 1.00 H new ATOM 0 HA GLN A 16 -6.119 5.052 1.045 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -4.639 7.416 0.362 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -6.083 7.293 1.347 1.00 1.00 H new ATOM 0 HG2 GLN A 16 -4.705 6.829 3.342 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -3.250 6.887 2.368 1.00 1.00 H new ATOM 0 HE21 GLN A 16 -6.112 8.684 3.338 1.00 1.00 H new ATOM 0 HE22 GLN A 16 -5.459 10.299 3.046 1.00 1.00 H new ATOM 257 N CYS A 17 -3.225 5.537 -0.511 1.00 1.00 N ATOM 258 CA CYS A 17 -2.451 5.391 -1.796 1.00 1.00 C ATOM 259 C CYS A 17 -2.946 4.201 -2.572 1.00 1.00 C ATOM 260 O CYS A 17 -3.301 4.250 -3.733 1.00 1.00 O ATOM 261 CB CYS A 17 -0.883 5.164 -1.586 1.00 1.00 C ATOM 262 SG CYS A 17 0.187 5.733 -2.948 1.00 1.00 S ATOM 0 H CYS A 17 -2.681 5.942 0.251 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.607 6.332 -2.323 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.580 5.675 -0.672 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.706 4.100 -1.430 1.00 1.00 H new ATOM 267 N LYS A 18 -2.940 3.125 -1.843 1.00 1.00 N ATOM 268 CA LYS A 18 -3.388 1.853 -2.441 1.00 1.00 C ATOM 269 C LYS A 18 -3.659 0.751 -1.407 1.00 1.00 C ATOM 270 O LYS A 18 -2.892 -0.187 -1.330 1.00 1.00 O ATOM 271 CB LYS A 18 -2.287 1.444 -3.459 1.00 1.00 C ATOM 272 CG LYS A 18 -2.758 0.263 -4.336 1.00 1.00 C ATOM 273 CD LYS A 18 -3.941 0.699 -5.265 1.00 1.00 C ATOM 274 CE LYS A 18 -5.262 -0.067 -4.910 1.00 1.00 C ATOM 275 NZ LYS A 18 -6.348 0.893 -4.524 1.00 1.00 N ATOM 0 H LYS A 18 -2.646 3.075 -0.868 1.00 1.00 H new ATOM 0 HA LYS A 18 -4.352 1.990 -2.930 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -2.037 2.295 -4.092 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -1.378 1.166 -2.926 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -1.928 -0.100 -4.942 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -3.074 -0.564 -3.701 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -4.104 1.772 -5.169 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -3.677 0.509 -6.305 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -5.583 -0.662 -5.765 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -5.076 -0.761 -4.090 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -7.276 0.451 -4.686 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -6.253 1.139 -3.518 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -6.270 1.756 -5.100 1.00 1.00 H new ATOM 289 N HIS A 19 -4.707 0.878 -0.645 1.00 1.00 N ATOM 290 CA HIS A 19 -5.073 -0.142 0.388 1.00 1.00 C ATOM 291 C HIS A 19 -4.633 -1.588 0.031 1.00 1.00 C ATOM 292 O HIS A 19 -3.632 -2.104 0.508 1.00 1.00 O ATOM 293 CB HIS A 19 -6.589 -0.055 0.557 1.00 1.00 C ATOM 294 CG HIS A 19 -6.999 1.301 1.117 1.00 1.00 C ATOM 295 ND1 HIS A 19 -7.292 2.453 0.424 1.00 1.00 N flip ATOM 296 CD2 HIS A 19 -7.125 1.498 2.393 1.00 1.00 C flip ATOM 297 CE1 HIS A 19 -7.605 3.380 1.283 1.00 1.00 C flip ATOM 298 NE2 HIS A 19 -7.485 2.750 2.420 1.00 1.00 N flip ATOM 0 H HIS A 19 -5.348 1.670 -0.694 1.00 1.00 H new ATOM 0 HA HIS A 19 -4.542 0.079 1.314 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -7.076 -0.217 -0.405 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -6.930 -0.846 1.225 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -6.973 0.810 3.212 1.00 1.00 H new ATOM 0 HE1 HIS A 19 -7.890 4.406 1.102 1.00 1.00 H new ATOM 0 HE2 HIS A 19 -7.668 3.224 3.304 1.00 1.00 H new ATOM 306 N SER A 20 -5.411 -2.208 -0.819 1.00 1.00 N ATOM 307 CA SER A 20 -5.117 -3.596 -1.250 1.00 1.00 C ATOM 308 C SER A 20 -3.945 -3.688 -2.236 1.00 1.00 C ATOM 309 O SER A 20 -4.071 -3.936 -3.423 1.00 1.00 O ATOM 310 CB SER A 20 -6.394 -4.198 -1.885 1.00 1.00 C ATOM 311 OG SER A 20 -7.454 -3.261 -1.674 1.00 1.00 O ATOM 0 H SER A 20 -6.248 -1.800 -1.235 1.00 1.00 H new ATOM 0 HA SER A 20 -4.817 -4.160 -0.367 1.00 1.00 H new ATOM 0 HB2 SER A 20 -6.246 -4.378 -2.950 1.00 1.00 H new ATOM 0 HB3 SER A 20 -6.634 -5.159 -1.430 1.00 1.00 H new ATOM 0 HG SER A 20 -8.282 -3.610 -2.066 1.00 1.00 H new ATOM 317 N ALA A 21 -2.805 -3.459 -1.666 1.00 1.00 N ATOM 318 CA ALA A 21 -1.514 -3.500 -2.398 1.00 1.00 C ATOM 319 C ALA A 21 -0.391 -3.179 -1.459 1.00 1.00 C ATOM 320 O ALA A 21 0.744 -3.356 -1.838 1.00 1.00 O ATOM 321 CB ALA A 21 -1.471 -2.485 -3.533 1.00 1.00 C ATOM 0 H ALA A 21 -2.710 -3.234 -0.676 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.412 -4.503 -2.812 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -0.509 -2.549 -4.042 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -2.271 -2.698 -4.242 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -1.602 -1.481 -3.129 1.00 1.00 H new ATOM 327 N LYS A 22 -0.673 -2.717 -0.272 1.00 1.00 N ATOM 328 CA LYS A 22 0.487 -2.414 0.622 1.00 1.00 C ATOM 329 C LYS A 22 1.421 -3.622 0.831 1.00 1.00 C ATOM 330 O LYS A 22 2.560 -3.466 1.210 1.00 1.00 O ATOM 331 CB LYS A 22 -0.074 -1.901 1.973 1.00 1.00 C ATOM 332 CG LYS A 22 -0.741 -3.016 2.808 1.00 1.00 C ATOM 333 CD LYS A 22 -0.780 -2.545 4.272 1.00 1.00 C ATOM 334 CE LYS A 22 -1.842 -3.314 5.084 1.00 1.00 C ATOM 335 NZ LYS A 22 -1.511 -3.217 6.540 1.00 1.00 N ATOM 0 H LYS A 22 -1.604 -2.542 0.107 1.00 1.00 H new ATOM 0 HA LYS A 22 1.105 -1.652 0.146 1.00 1.00 H new ATOM 0 HB2 LYS A 22 0.735 -1.456 2.551 1.00 1.00 H new ATOM 0 HB3 LYS A 22 -0.801 -1.112 1.783 1.00 1.00 H new ATOM 0 HG2 LYS A 22 -1.749 -3.216 2.444 1.00 1.00 H new ATOM 0 HG3 LYS A 22 -0.180 -3.947 2.721 1.00 1.00 H new ATOM 0 HD2 LYS A 22 0.200 -2.686 4.727 1.00 1.00 H new ATOM 0 HD3 LYS A 22 -0.997 -1.477 4.306 1.00 1.00 H new ATOM 0 HE2 LYS A 22 -2.832 -2.900 4.895 1.00 1.00 H new ATOM 0 HE3 LYS A 22 -1.869 -4.358 4.773 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 -2.224 -3.734 7.093 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 -0.573 -3.632 6.711 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 -1.506 -2.218 6.829 1.00 1.00 H new ATOM 349 N TYR A 23 0.909 -4.787 0.560 1.00 1.00 N ATOM 350 CA TYR A 23 1.708 -6.045 0.723 1.00 1.00 C ATOM 351 C TYR A 23 2.365 -6.435 -0.612 1.00 1.00 C ATOM 352 O TYR A 23 3.016 -7.450 -0.737 1.00 1.00 O ATOM 353 CB TYR A 23 0.744 -7.147 1.220 1.00 1.00 C ATOM 354 CG TYR A 23 -0.661 -6.960 0.612 1.00 1.00 C ATOM 355 CD1 TYR A 23 -1.569 -6.138 1.250 1.00 1.00 C ATOM 356 CD2 TYR A 23 -1.045 -7.591 -0.556 1.00 1.00 C ATOM 357 CE1 TYR A 23 -2.828 -5.946 0.741 1.00 1.00 C ATOM 358 CE2 TYR A 23 -2.314 -7.394 -1.067 1.00 1.00 C ATOM 359 CZ TYR A 23 -3.210 -6.571 -0.419 1.00 1.00 C ATOM 360 OH TYR A 23 -4.478 -6.369 -0.917 1.00 1.00 O ATOM 0 H TYR A 23 -0.044 -4.930 0.227 1.00 1.00 H new ATOM 0 HA TYR A 23 2.512 -5.905 1.445 1.00 1.00 H new ATOM 0 HB2 TYR A 23 1.135 -8.128 0.949 1.00 1.00 H new ATOM 0 HB3 TYR A 23 0.681 -7.118 2.308 1.00 1.00 H new ATOM 0 HD1 TYR A 23 -1.283 -5.639 2.164 1.00 1.00 H new ATOM 0 HD2 TYR A 23 -0.352 -8.240 -1.071 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -3.523 -5.299 1.256 1.00 1.00 H new ATOM 0 HE2 TYR A 23 -2.606 -7.889 -1.981 1.00 1.00 H new ATOM 0 HH TYR A 23 -4.590 -6.882 -1.745 1.00 1.00 H new ATOM 370 N ARG A 24 2.140 -5.582 -1.569 1.00 1.00 N ATOM 371 CA ARG A 24 2.669 -5.725 -2.939 1.00 1.00 C ATOM 372 C ARG A 24 3.751 -4.704 -3.250 1.00 1.00 C ATOM 373 O ARG A 24 4.770 -5.074 -3.797 1.00 1.00 O ATOM 374 CB ARG A 24 1.528 -5.570 -3.887 1.00 1.00 C ATOM 375 CG ARG A 24 0.844 -6.936 -4.029 1.00 1.00 C ATOM 376 CD ARG A 24 -0.599 -6.792 -4.515 1.00 1.00 C ATOM 377 NE ARG A 24 -0.809 -5.452 -5.160 1.00 1.00 N ATOM 378 CZ ARG A 24 -0.602 -5.295 -6.431 1.00 1.00 C ATOM 379 NH1 ARG A 24 -1.463 -5.811 -7.257 1.00 1.00 N ATOM 380 NH2 ARG A 24 0.462 -4.634 -6.780 1.00 1.00 N ATOM 0 H ARG A 24 1.575 -4.743 -1.439 1.00 1.00 H new ATOM 0 HA ARG A 24 3.132 -6.707 -3.038 1.00 1.00 H new ATOM 0 HB2 ARG A 24 0.822 -4.827 -3.516 1.00 1.00 H new ATOM 0 HB3 ARG A 24 1.882 -5.218 -4.856 1.00 1.00 H new ATOM 0 HG2 ARG A 24 1.405 -7.554 -4.730 1.00 1.00 H new ATOM 0 HG3 ARG A 24 0.856 -7.452 -3.069 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -0.829 -7.584 -5.227 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -1.284 -6.909 -3.676 1.00 1.00 H new ATOM 0 HE ARG A 24 -1.116 -4.660 -4.595 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -2.271 -6.321 -6.899 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -1.331 -5.706 -8.263 1.00 1.00 H new ATOM 0 HH21 ARG A 24 1.090 -4.265 -6.066 1.00 1.00 H new ATOM 0 HH22 ARG A 24 0.668 -4.484 -7.768 1.00 1.00 H new ATOM 394 N LEU A 25 3.517 -3.455 -2.921 1.00 1.00 N ATOM 395 CA LEU A 25 4.579 -2.466 -3.219 1.00 1.00 C ATOM 396 C LEU A 25 5.386 -2.495 -1.936 1.00 1.00 C ATOM 397 O LEU A 25 6.469 -3.033 -1.933 1.00 1.00 O ATOM 398 CB LEU A 25 4.000 -1.033 -3.488 1.00 1.00 C ATOM 399 CG LEU A 25 2.470 -0.906 -3.555 1.00 1.00 C ATOM 400 CD1 LEU A 25 1.805 -1.946 -4.488 1.00 1.00 C ATOM 401 CD2 LEU A 25 1.933 -0.857 -2.150 1.00 1.00 C ATOM 0 H LEU A 25 2.671 -3.096 -2.478 1.00 1.00 H new ATOM 0 HA LEU A 25 5.148 -2.699 -4.119 1.00 1.00 H new ATOM 0 HB2 LEU A 25 4.362 -0.367 -2.704 1.00 1.00 H new ATOM 0 HB3 LEU A 25 4.413 -0.671 -4.430 1.00 1.00 H new ATOM 0 HG LEU A 25 2.199 0.031 -4.041 1.00 1.00 H new ATOM 0 HD11 LEU A 25 0.725 -1.798 -4.487 1.00 1.00 H new ATOM 0 HD12 LEU A 25 2.187 -1.823 -5.501 1.00 1.00 H new ATOM 0 HD13 LEU A 25 2.034 -2.951 -4.134 1.00 1.00 H new ATOM 0 HD21 LEU A 25 0.847 -0.767 -2.178 1.00 1.00 H new ATOM 0 HD22 LEU A 25 2.208 -1.771 -1.623 1.00 1.00 H new ATOM 0 HD23 LEU A 25 2.355 0.002 -1.629 1.00 1.00 H new ATOM 413 N SER A 26 4.826 -1.938 -0.897 1.00 1.00 N ATOM 414 CA SER A 26 5.468 -1.877 0.449 1.00 1.00 C ATOM 415 C SER A 26 4.502 -1.144 1.371 1.00 1.00 C ATOM 416 O SER A 26 4.164 -1.605 2.439 1.00 1.00 O ATOM 417 CB SER A 26 6.791 -1.048 0.479 1.00 1.00 C ATOM 418 OG SER A 26 7.825 -1.784 -0.157 1.00 1.00 O ATOM 0 H SER A 26 3.905 -1.502 -0.929 1.00 1.00 H new ATOM 0 HA SER A 26 5.697 -2.902 0.742 1.00 1.00 H new ATOM 0 HB2 SER A 26 6.646 -0.093 -0.026 1.00 1.00 H new ATOM 0 HB3 SER A 26 7.070 -0.825 1.509 1.00 1.00 H new ATOM 0 HG SER A 26 7.440 -2.560 -0.615 1.00 1.00 H new ATOM 424 N PHE A 27 4.085 -0.003 0.881 1.00 1.00 N ATOM 425 CA PHE A 27 3.150 0.888 1.625 1.00 1.00 C ATOM 426 C PHE A 27 2.494 1.913 0.690 1.00 1.00 C ATOM 427 O PHE A 27 1.291 1.970 0.563 1.00 1.00 O ATOM 428 CB PHE A 27 3.915 1.666 2.699 1.00 1.00 C ATOM 429 CG PHE A 27 4.191 0.818 3.950 1.00 1.00 C ATOM 430 CD1 PHE A 27 3.160 0.296 4.708 1.00 1.00 C ATOM 431 CD2 PHE A 27 5.497 0.564 4.331 1.00 1.00 C ATOM 432 CE1 PHE A 27 3.428 -0.466 5.822 1.00 1.00 C ATOM 433 CE2 PHE A 27 5.766 -0.196 5.446 1.00 1.00 C ATOM 434 CZ PHE A 27 4.733 -0.714 6.196 1.00 1.00 C ATOM 0 H PHE A 27 4.365 0.356 -0.032 1.00 1.00 H new ATOM 0 HA PHE A 27 2.383 0.254 2.071 1.00 1.00 H new ATOM 0 HB2 PHE A 27 4.860 2.017 2.285 1.00 1.00 H new ATOM 0 HB3 PHE A 27 3.342 2.550 2.981 1.00 1.00 H new ATOM 0 HD1 PHE A 27 2.136 0.488 4.424 1.00 1.00 H new ATOM 0 HD2 PHE A 27 6.312 0.966 3.748 1.00 1.00 H new ATOM 0 HE1 PHE A 27 2.615 -0.871 6.405 1.00 1.00 H new ATOM 0 HE2 PHE A 27 6.789 -0.387 5.734 1.00 1.00 H new ATOM 0 HZ PHE A 27 4.943 -1.311 7.071 1.00 1.00 H new ATOM 444 N CYS A 28 3.339 2.683 0.064 1.00 1.00 N ATOM 445 CA CYS A 28 2.880 3.744 -0.879 1.00 1.00 C ATOM 446 C CYS A 28 3.285 3.379 -2.315 1.00 1.00 C ATOM 447 O CYS A 28 4.231 2.640 -2.518 1.00 1.00 O ATOM 448 CB CYS A 28 3.523 5.067 -0.414 1.00 1.00 C ATOM 449 SG CYS A 28 2.522 6.196 0.600 1.00 1.00 S ATOM 0 H CYS A 28 4.352 2.621 0.168 1.00 1.00 H new ATOM 0 HA CYS A 28 1.795 3.844 -0.877 1.00 1.00 H new ATOM 0 HB2 CYS A 28 4.422 4.820 0.151 1.00 1.00 H new ATOM 0 HB3 CYS A 28 3.844 5.612 -1.302 1.00 1.00 H new ATOM 454 N ARG A 29 2.539 3.924 -3.248 1.00 1.00 N ATOM 455 CA ARG A 29 2.731 3.715 -4.725 1.00 1.00 C ATOM 456 C ARG A 29 1.730 4.530 -5.606 1.00 1.00 C ATOM 457 O ARG A 29 2.022 5.643 -5.966 1.00 1.00 O ATOM 458 CB ARG A 29 2.593 2.209 -5.019 1.00 1.00 C ATOM 459 CG ARG A 29 3.415 1.867 -6.257 1.00 1.00 C ATOM 460 CD ARG A 29 2.970 0.539 -6.849 1.00 1.00 C ATOM 461 NE ARG A 29 1.674 0.838 -7.513 1.00 1.00 N ATOM 462 CZ ARG A 29 1.606 0.734 -8.809 1.00 1.00 C ATOM 463 NH1 ARG A 29 2.529 1.328 -9.506 1.00 1.00 N ATOM 464 NH2 ARG A 29 0.623 0.046 -9.312 1.00 1.00 N ATOM 0 H ARG A 29 1.758 4.543 -3.031 1.00 1.00 H new ATOM 0 HA ARG A 29 3.723 4.082 -4.988 1.00 1.00 H new ATOM 0 HB2 ARG A 29 2.938 1.626 -4.165 1.00 1.00 H new ATOM 0 HB3 ARG A 29 1.546 1.951 -5.179 1.00 1.00 H new ATOM 0 HG2 ARG A 29 3.307 2.657 -7.001 1.00 1.00 H new ATOM 0 HG3 ARG A 29 4.472 1.818 -5.995 1.00 1.00 H new ATOM 0 HD2 ARG A 29 3.702 0.158 -7.562 1.00 1.00 H new ATOM 0 HD3 ARG A 29 2.853 -0.220 -6.076 1.00 1.00 H new ATOM 0 HE ARG A 29 0.859 1.117 -6.967 1.00 1.00 H new ATOM 0 HH11 ARG A 29 3.268 1.850 -9.034 1.00 1.00 H new ATOM 0 HH12 ARG A 29 2.514 1.272 -10.524 1.00 1.00 H new ATOM 0 HH21 ARG A 29 -0.062 -0.390 -8.695 1.00 1.00 H new ATOM 0 HH22 ARG A 29 0.538 -0.057 -10.323 1.00 1.00 H new ATOM 478 N LYS A 30 0.579 3.986 -5.925 1.00 1.00 N ATOM 479 CA LYS A 30 -0.454 4.699 -6.787 1.00 1.00 C ATOM 480 C LYS A 30 -0.641 6.240 -6.662 1.00 1.00 C ATOM 481 O LYS A 30 -0.765 6.934 -7.650 1.00 1.00 O ATOM 482 CB LYS A 30 -1.831 4.043 -6.541 1.00 1.00 C ATOM 483 CG LYS A 30 -2.067 2.847 -7.513 1.00 1.00 C ATOM 484 CD LYS A 30 -3.519 2.900 -8.073 1.00 1.00 C ATOM 485 CE LYS A 30 -3.546 3.471 -9.525 1.00 1.00 C ATOM 486 NZ LYS A 30 -4.793 4.266 -9.768 1.00 1.00 N ATOM 0 H LYS A 30 0.294 3.055 -5.622 1.00 1.00 H new ATOM 0 HA LYS A 30 -0.040 4.579 -7.788 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -1.892 3.695 -5.510 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -2.619 4.784 -6.674 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -1.350 2.886 -8.333 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -1.903 1.904 -6.991 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -3.951 1.899 -8.065 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -4.139 3.519 -7.425 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -2.672 4.101 -9.688 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -3.487 2.652 -10.242 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -4.786 4.634 -10.741 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -5.625 3.656 -9.635 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -4.835 5.060 -9.098 1.00 1.00 H new ATOM 500 N THR A 31 -0.677 6.698 -5.447 1.00 1.00 N ATOM 501 CA THR A 31 -0.846 8.146 -5.062 1.00 1.00 C ATOM 502 C THR A 31 0.517 8.729 -4.683 1.00 1.00 C ATOM 503 O THR A 31 0.696 9.906 -4.427 1.00 1.00 O ATOM 504 CB THR A 31 -1.767 8.169 -3.881 1.00 1.00 C ATOM 505 OG1 THR A 31 -2.887 7.388 -4.284 1.00 1.00 O ATOM 506 CG2 THR A 31 -2.307 9.566 -3.560 1.00 1.00 C ATOM 0 H THR A 31 -0.590 6.085 -4.636 1.00 1.00 H new ATOM 0 HA THR A 31 -1.253 8.738 -5.882 1.00 1.00 H new ATOM 0 HB THR A 31 -1.231 7.814 -3.001 1.00 1.00 H new ATOM 0 HG1 THR A 31 -3.657 7.604 -3.718 1.00 1.00 H new ATOM 0 HG21 THR A 31 -2.967 9.511 -2.694 1.00 1.00 H new ATOM 0 HG22 THR A 31 -1.476 10.236 -3.340 1.00 1.00 H new ATOM 0 HG23 THR A 31 -2.863 9.947 -4.417 1.00 1.00 H new ATOM 514 N CYS A 32 1.418 7.810 -4.677 1.00 1.00 N ATOM 515 CA CYS A 32 2.836 8.020 -4.347 1.00 1.00 C ATOM 516 C CYS A 32 3.777 8.161 -5.558 1.00 1.00 C ATOM 517 O CYS A 32 3.527 7.762 -6.677 1.00 1.00 O ATOM 518 CB CYS A 32 3.145 6.839 -3.440 1.00 1.00 C ATOM 519 SG CYS A 32 1.920 6.403 -2.176 1.00 1.00 S ATOM 0 H CYS A 32 1.206 6.839 -4.908 1.00 1.00 H new ATOM 0 HA CYS A 32 3.010 8.982 -3.865 1.00 1.00 H new ATOM 0 HB2 CYS A 32 3.302 5.964 -4.071 1.00 1.00 H new ATOM 0 HB3 CYS A 32 4.090 7.042 -2.935 1.00 1.00 H new