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 139:sc= -2.23! USER MOD Single : A 16 GLN :FLIP amide:sc= -2.72! C(o=-4.1!,f=-2.7!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS :FLIP no HD1:sc= -4.44! C(o=-5.9!,f=-4.4!) USER MOD Single : A 20 SER OG : rot 99:sc= 0.0572 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 112:sc= 0.73 USER MOD Single : A 26 SER OG : rot 58:sc= 1.29 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot -160:sc= -0.431 USER MOD ----------------------------------------------------------------- ATOM 186 N CYS A 12 0.459 10.278 1.253 1.00 1.00 N ATOM 187 CA CYS A 12 0.329 8.921 0.674 1.00 1.00 C ATOM 188 C CYS A 12 0.474 7.943 1.845 1.00 1.00 C ATOM 189 O CYS A 12 1.398 8.022 2.630 1.00 1.00 O ATOM 190 CB CYS A 12 1.438 8.726 -0.380 1.00 1.00 C ATOM 191 SG CYS A 12 2.998 7.945 0.119 1.00 1.00 S ATOM 0 HA CYS A 12 -0.626 8.760 0.174 1.00 1.00 H new ATOM 0 HB2 CYS A 12 1.019 8.133 -1.193 1.00 1.00 H new ATOM 0 HB3 CYS A 12 1.678 9.707 -0.791 1.00 1.00 H new ATOM 196 N THR A 13 -0.478 7.063 1.944 1.00 1.00 N ATOM 197 CA THR A 13 -0.498 6.044 3.009 1.00 1.00 C ATOM 198 C THR A 13 -1.088 4.787 2.408 1.00 1.00 C ATOM 199 O THR A 13 -1.805 4.862 1.426 1.00 1.00 O ATOM 200 CB THR A 13 -1.369 6.551 4.195 1.00 1.00 C ATOM 201 OG1 THR A 13 -2.662 5.951 4.131 1.00 1.00 O ATOM 202 CG2 THR A 13 -1.701 8.016 4.087 1.00 1.00 C ATOM 0 H THR A 13 -1.270 7.012 1.303 1.00 1.00 H new ATOM 0 HA THR A 13 0.503 5.845 3.392 1.00 1.00 H new ATOM 0 HB THR A 13 -0.791 6.320 5.090 1.00 1.00 H new ATOM 0 HG1 THR A 13 -2.948 5.694 5.032 1.00 1.00 H new ATOM 0 HG21 THR A 13 -2.310 8.315 4.940 1.00 1.00 H new ATOM 0 HG22 THR A 13 -0.780 8.598 4.077 1.00 1.00 H new ATOM 0 HG23 THR A 13 -2.254 8.197 3.165 1.00 1.00 H new ATOM 210 N ALA A 14 -0.814 3.671 3.016 1.00 1.00 N ATOM 211 CA ALA A 14 -1.372 2.415 2.469 1.00 1.00 C ATOM 212 C ALA A 14 -2.834 2.344 2.956 1.00 1.00 C ATOM 213 O ALA A 14 -3.518 1.355 2.773 1.00 1.00 O ATOM 214 CB ALA A 14 -0.592 1.235 3.023 1.00 1.00 C ATOM 0 H ALA A 14 -0.238 3.576 3.853 1.00 1.00 H new ATOM 0 HA ALA A 14 -1.313 2.388 1.381 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -1.001 0.308 2.622 1.00 1.00 H new ATOM 0 HB2 ALA A 14 0.456 1.324 2.735 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.670 1.225 4.110 1.00 1.00 H new ATOM 220 N PHE A 15 -3.263 3.410 3.587 1.00 1.00 N ATOM 221 CA PHE A 15 -4.628 3.539 4.111 1.00 1.00 C ATOM 222 C PHE A 15 -5.359 4.379 3.068 1.00 1.00 C ATOM 223 O PHE A 15 -6.499 4.742 3.256 1.00 1.00 O ATOM 224 CB PHE A 15 -4.578 4.247 5.454 1.00 1.00 C ATOM 225 CG PHE A 15 -3.254 3.965 6.179 1.00 1.00 C ATOM 226 CD1 PHE A 15 -2.729 2.688 6.200 1.00 1.00 C ATOM 227 CD2 PHE A 15 -2.567 4.985 6.797 1.00 1.00 C ATOM 228 CE1 PHE A 15 -1.537 2.438 6.824 1.00 1.00 C ATOM 229 CE2 PHE A 15 -1.374 4.741 7.425 1.00 1.00 C ATOM 230 CZ PHE A 15 -0.851 3.464 7.442 1.00 1.00 C ATOM 0 H PHE A 15 -2.679 4.228 3.760 1.00 1.00 H new ATOM 0 HA PHE A 15 -5.126 2.583 4.272 1.00 1.00 H new ATOM 0 HB2 PHE A 15 -4.694 5.321 5.307 1.00 1.00 H new ATOM 0 HB3 PHE A 15 -5.412 3.918 6.073 1.00 1.00 H new ATOM 0 HD1 PHE A 15 -3.263 1.881 5.721 1.00 1.00 H new ATOM 0 HD2 PHE A 15 -2.972 5.986 6.787 1.00 1.00 H new ATOM 0 HE1 PHE A 15 -1.133 1.437 6.833 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -0.843 5.548 7.907 1.00 1.00 H new ATOM 0 HZ PHE A 15 0.089 3.269 7.936 1.00 1.00 H new ATOM 240 N GLN A 16 -4.654 4.722 2.016 1.00 1.00 N ATOM 241 CA GLN A 16 -5.253 5.512 0.901 1.00 1.00 C ATOM 242 C GLN A 16 -4.581 5.262 -0.467 1.00 1.00 C ATOM 243 O GLN A 16 -5.200 4.782 -1.395 1.00 1.00 O ATOM 244 CB GLN A 16 -5.186 7.018 1.162 1.00 1.00 C ATOM 245 CG GLN A 16 -4.623 7.317 2.529 1.00 1.00 C ATOM 246 CD GLN A 16 -4.534 8.826 2.727 1.00 1.00 C ATOM 247 OE1 GLN A 16 -4.625 9.570 1.666 1.00 1.00 O flip ATOM 248 NE2 GLN A 16 -4.380 9.335 3.823 1.00 1.00 N flip ATOM 0 H GLN A 16 -3.672 4.482 1.884 1.00 1.00 H new ATOM 0 HA GLN A 16 -6.287 5.168 0.863 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -4.567 7.493 0.401 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -6.184 7.448 1.076 1.00 1.00 H new ATOM 0 HG2 GLN A 16 -5.256 6.876 3.299 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -3.635 6.868 2.633 1.00 1.00 H new ATOM 0 HE21 GLN A 16 -4.309 8.747 4.653 1.00 1.00 H new ATOM 0 HE22 GLN A 16 -4.322 10.350 3.911 1.00 1.00 H new ATOM 257 N CYS A 17 -3.311 5.600 -0.519 1.00 1.00 N ATOM 258 CA CYS A 17 -2.465 5.460 -1.758 1.00 1.00 C ATOM 259 C CYS A 17 -2.877 4.342 -2.661 1.00 1.00 C ATOM 260 O CYS A 17 -3.021 4.468 -3.866 1.00 1.00 O ATOM 261 CB CYS A 17 -0.943 5.175 -1.464 1.00 1.00 C ATOM 262 SG CYS A 17 0.200 5.717 -2.778 1.00 1.00 S ATOM 0 H CYS A 17 -2.805 5.983 0.279 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.615 6.432 -2.229 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.667 5.671 -0.534 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.812 4.105 -1.305 1.00 1.00 H new ATOM 267 N LYS A 18 -3.030 3.249 -1.974 1.00 1.00 N ATOM 268 CA LYS A 18 -3.420 1.993 -2.641 1.00 1.00 C ATOM 269 C LYS A 18 -3.670 0.913 -1.576 1.00 1.00 C ATOM 270 O LYS A 18 -2.877 0.000 -1.439 1.00 1.00 O ATOM 271 CB LYS A 18 -2.247 1.635 -3.604 1.00 1.00 C ATOM 272 CG LYS A 18 -2.596 0.430 -4.498 1.00 1.00 C ATOM 273 CD LYS A 18 -3.815 0.711 -5.396 1.00 1.00 C ATOM 274 CE LYS A 18 -3.571 1.865 -6.397 1.00 1.00 C ATOM 275 NZ LYS A 18 -4.879 2.228 -7.020 1.00 1.00 N ATOM 0 H LYS A 18 -2.898 3.177 -0.965 1.00 1.00 H new ATOM 0 HA LYS A 18 -4.344 2.080 -3.212 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -2.012 2.497 -4.229 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -1.353 1.410 -3.022 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -1.737 0.180 -5.121 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -2.800 -0.439 -3.872 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -4.070 -0.194 -5.947 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -4.673 0.955 -4.770 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -3.141 2.727 -5.886 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -2.857 1.560 -7.162 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -4.737 3.004 -7.698 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -5.268 1.401 -7.516 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -5.543 2.532 -6.280 1.00 1.00 H new ATOM 289 N HIS A 19 -4.749 1.039 -0.856 1.00 1.00 N ATOM 290 CA HIS A 19 -5.115 0.060 0.212 1.00 1.00 C ATOM 291 C HIS A 19 -4.637 -1.404 0.032 1.00 1.00 C ATOM 292 O HIS A 19 -3.679 -1.837 0.654 1.00 1.00 O ATOM 293 CB HIS A 19 -6.640 0.089 0.331 1.00 1.00 C ATOM 294 CG HIS A 19 -7.147 1.419 0.867 1.00 1.00 C ATOM 295 ND1 HIS A 19 -7.389 2.572 0.160 1.00 1.00 N flip ATOM 296 CD2 HIS A 19 -7.425 1.590 2.125 1.00 1.00 C flip ATOM 297 CE1 HIS A 19 -7.827 3.477 0.989 1.00 1.00 C flip ATOM 298 NE2 HIS A 19 -7.820 2.828 2.125 1.00 1.00 N flip ATOM 0 H HIS A 19 -5.415 1.804 -0.966 1.00 1.00 H new ATOM 0 HA HIS A 19 -4.586 0.382 1.109 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -7.083 -0.100 -0.647 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -6.967 -0.715 0.990 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -7.349 0.893 2.947 1.00 1.00 H new ATOM 0 HE1 HIS A 19 -8.120 4.497 0.790 1.00 1.00 H new ATOM 0 HE2 HIS A 19 -8.117 3.282 2.989 1.00 1.00 H new ATOM 306 N SER A 20 -5.308 -2.143 -0.811 1.00 1.00 N ATOM 307 CA SER A 20 -4.917 -3.564 -1.034 1.00 1.00 C ATOM 308 C SER A 20 -3.671 -3.793 -1.901 1.00 1.00 C ATOM 309 O SER A 20 -3.658 -4.567 -2.841 1.00 1.00 O ATOM 310 CB SER A 20 -6.136 -4.301 -1.659 1.00 1.00 C ATOM 311 OG SER A 20 -7.282 -3.489 -1.385 1.00 1.00 O ATOM 0 H SER A 20 -6.110 -1.823 -1.354 1.00 1.00 H new ATOM 0 HA SER A 20 -4.637 -3.959 -0.057 1.00 1.00 H new ATOM 0 HB2 SER A 20 -6.001 -4.433 -2.733 1.00 1.00 H new ATOM 0 HB3 SER A 20 -6.252 -5.295 -1.227 1.00 1.00 H new ATOM 0 HG SER A 20 -7.496 -2.949 -2.174 1.00 1.00 H new ATOM 317 N ALA A 21 -2.620 -3.102 -1.579 1.00 1.00 N ATOM 318 CA ALA A 21 -1.368 -3.274 -2.356 1.00 1.00 C ATOM 319 C ALA A 21 -0.186 -3.032 -1.452 1.00 1.00 C ATOM 320 O ALA A 21 0.941 -3.180 -1.873 1.00 1.00 O ATOM 321 CB ALA A 21 -1.349 -2.294 -3.498 1.00 1.00 C ATOM 0 H ALA A 21 -2.573 -2.428 -0.815 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.316 -4.287 -2.754 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -0.429 -2.419 -4.070 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -2.207 -2.474 -4.146 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -1.397 -1.278 -3.106 1.00 1.00 H new ATOM 327 N LYS A 22 -0.426 -2.664 -0.228 1.00 1.00 N ATOM 328 CA LYS A 22 0.754 -2.429 0.646 1.00 1.00 C ATOM 329 C LYS A 22 1.624 -3.692 0.715 1.00 1.00 C ATOM 330 O LYS A 22 2.823 -3.628 0.862 1.00 1.00 O ATOM 331 CB LYS A 22 0.220 -2.011 2.040 1.00 1.00 C ATOM 332 CG LYS A 22 -0.785 -3.060 2.579 1.00 1.00 C ATOM 333 CD LYS A 22 -1.249 -2.662 4.002 1.00 1.00 C ATOM 334 CE LYS A 22 -2.643 -3.287 4.302 1.00 1.00 C ATOM 335 NZ LYS A 22 -3.637 -2.246 4.720 1.00 1.00 N ATOM 0 H LYS A 22 -1.344 -2.520 0.193 1.00 1.00 H new ATOM 0 HA LYS A 22 1.390 -1.638 0.249 1.00 1.00 H new ATOM 0 HB2 LYS A 22 1.052 -1.905 2.737 1.00 1.00 H new ATOM 0 HB3 LYS A 22 -0.265 -1.037 1.972 1.00 1.00 H new ATOM 0 HG2 LYS A 22 -1.645 -3.129 1.913 1.00 1.00 H new ATOM 0 HG3 LYS A 22 -0.319 -4.045 2.601 1.00 1.00 H new ATOM 0 HD2 LYS A 22 -0.522 -3.003 4.739 1.00 1.00 H new ATOM 0 HD3 LYS A 22 -1.302 -1.577 4.086 1.00 1.00 H new ATOM 0 HE2 LYS A 22 -3.009 -3.804 3.415 1.00 1.00 H new ATOM 0 HE3 LYS A 22 -2.545 -4.034 5.089 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 -4.554 -2.698 4.912 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 -3.299 -1.769 5.581 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 -3.749 -1.547 3.958 1.00 1.00 H new ATOM 349 N TYR A 23 0.980 -4.816 0.572 1.00 1.00 N ATOM 350 CA TYR A 23 1.717 -6.117 0.620 1.00 1.00 C ATOM 351 C TYR A 23 2.309 -6.439 -0.762 1.00 1.00 C ATOM 352 O TYR A 23 2.929 -7.463 -0.964 1.00 1.00 O ATOM 353 CB TYR A 23 0.729 -7.206 1.067 1.00 1.00 C ATOM 354 CG TYR A 23 -0.624 -7.063 0.354 1.00 1.00 C ATOM 355 CD1 TYR A 23 -1.615 -6.285 0.911 1.00 1.00 C ATOM 356 CD2 TYR A 23 -0.875 -7.713 -0.839 1.00 1.00 C ATOM 357 CE1 TYR A 23 -2.834 -6.156 0.294 1.00 1.00 C ATOM 358 CE2 TYR A 23 -2.103 -7.581 -1.456 1.00 1.00 C ATOM 359 CZ TYR A 23 -3.087 -6.803 -0.891 1.00 1.00 C ATOM 360 OH TYR A 23 -4.318 -6.666 -1.492 1.00 1.00 O ATOM 0 H TYR A 23 -0.026 -4.894 0.424 1.00 1.00 H new ATOM 0 HA TYR A 23 2.545 -6.064 1.326 1.00 1.00 H new ATOM 0 HB2 TYR A 23 1.150 -8.189 0.858 1.00 1.00 H new ATOM 0 HB3 TYR A 23 0.582 -7.145 2.145 1.00 1.00 H new ATOM 0 HD1 TYR A 23 -1.431 -5.771 1.843 1.00 1.00 H new ATOM 0 HD2 TYR A 23 -0.109 -8.326 -1.290 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -3.600 -5.541 0.743 1.00 1.00 H new ATOM 0 HE2 TYR A 23 -2.292 -8.092 -2.388 1.00 1.00 H new ATOM 0 HH TYR A 23 -4.221 -6.155 -2.323 1.00 1.00 H new ATOM 370 N ARG A 24 2.074 -5.538 -1.672 1.00 1.00 N ATOM 371 CA ARG A 24 2.571 -5.660 -3.060 1.00 1.00 C ATOM 372 C ARG A 24 3.717 -4.696 -3.353 1.00 1.00 C ATOM 373 O ARG A 24 4.728 -5.122 -3.880 1.00 1.00 O ATOM 374 CB ARG A 24 1.402 -5.399 -3.986 1.00 1.00 C ATOM 375 CG ARG A 24 0.605 -6.703 -4.154 1.00 1.00 C ATOM 376 CD ARG A 24 -0.813 -6.422 -4.666 1.00 1.00 C ATOM 377 NE ARG A 24 -0.795 -5.190 -5.516 1.00 1.00 N ATOM 378 CZ ARG A 24 -0.655 -5.304 -6.798 1.00 1.00 C ATOM 379 NH1 ARG A 24 -1.721 -5.471 -7.515 1.00 1.00 N ATOM 380 NH2 ARG A 24 0.551 -5.247 -7.268 1.00 1.00 N ATOM 0 H ARG A 24 1.535 -4.690 -1.498 1.00 1.00 H new ATOM 0 HA ARG A 24 2.974 -6.661 -3.212 1.00 1.00 H new ATOM 0 HB2 ARG A 24 0.763 -4.616 -3.577 1.00 1.00 H new ATOM 0 HB3 ARG A 24 1.758 -5.047 -4.954 1.00 1.00 H new ATOM 0 HG2 ARG A 24 1.123 -7.362 -4.851 1.00 1.00 H new ATOM 0 HG3 ARG A 24 0.553 -7.227 -3.199 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -1.179 -7.271 -5.243 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -1.496 -6.289 -3.827 1.00 1.00 H new ATOM 0 HE ARG A 24 -0.892 -4.269 -5.089 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -2.636 -5.509 -7.067 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -1.645 -5.564 -8.528 1.00 1.00 H new ATOM 0 HH21 ARG A 24 1.340 -5.117 -6.634 1.00 1.00 H new ATOM 0 HH22 ARG A 24 0.712 -5.332 -8.272 1.00 1.00 H new ATOM 394 N LEU A 25 3.555 -3.437 -3.027 1.00 1.00 N ATOM 395 CA LEU A 25 4.662 -2.492 -3.303 1.00 1.00 C ATOM 396 C LEU A 25 5.431 -2.391 -2.005 1.00 1.00 C ATOM 397 O LEU A 25 6.589 -2.748 -1.959 1.00 1.00 O ATOM 398 CB LEU A 25 4.141 -1.088 -3.729 1.00 1.00 C ATOM 399 CG LEU A 25 2.626 -0.904 -3.874 1.00 1.00 C ATOM 400 CD1 LEU A 25 1.885 -2.004 -4.611 1.00 1.00 C ATOM 401 CD2 LEU A 25 2.046 -0.570 -2.525 1.00 1.00 C ATOM 0 H LEU A 25 2.723 -3.037 -2.593 1.00 1.00 H new ATOM 0 HA LEU A 25 5.277 -2.847 -4.130 1.00 1.00 H new ATOM 0 HB2 LEU A 25 4.499 -0.362 -2.999 1.00 1.00 H new ATOM 0 HB3 LEU A 25 4.603 -0.834 -4.683 1.00 1.00 H new ATOM 0 HG LEU A 25 2.472 -0.065 -4.553 1.00 1.00 H new ATOM 0 HD11 LEU A 25 0.823 -1.764 -4.650 1.00 1.00 H new ATOM 0 HD12 LEU A 25 2.276 -2.090 -5.625 1.00 1.00 H new ATOM 0 HD13 LEU A 25 2.024 -2.950 -4.088 1.00 1.00 H new ATOM 0 HD21 LEU A 25 0.968 -0.437 -2.615 1.00 1.00 H new ATOM 0 HD22 LEU A 25 2.254 -1.382 -1.828 1.00 1.00 H new ATOM 0 HD23 LEU A 25 2.496 0.351 -2.154 1.00 1.00 H new ATOM 413 N SER A 26 4.771 -1.916 -0.986 1.00 1.00 N ATOM 414 CA SER A 26 5.390 -1.764 0.367 1.00 1.00 C ATOM 415 C SER A 26 4.341 -1.160 1.274 1.00 1.00 C ATOM 416 O SER A 26 4.022 -1.687 2.320 1.00 1.00 O ATOM 417 CB SER A 26 6.620 -0.809 0.352 1.00 1.00 C ATOM 418 OG SER A 26 7.737 -1.666 0.152 1.00 1.00 O ATOM 0 H SER A 26 3.797 -1.617 -1.034 1.00 1.00 H new ATOM 0 HA SER A 26 5.731 -2.743 0.705 1.00 1.00 H new ATOM 0 HB2 SER A 26 6.539 -0.071 -0.446 1.00 1.00 H new ATOM 0 HB3 SER A 26 6.706 -0.258 1.289 1.00 1.00 H new ATOM 0 HG SER A 26 7.621 -2.165 -0.683 1.00 1.00 H new ATOM 424 N PHE A 27 3.830 -0.047 0.817 1.00 1.00 N ATOM 425 CA PHE A 27 2.793 0.704 1.563 1.00 1.00 C ATOM 426 C PHE A 27 2.104 1.699 0.616 1.00 1.00 C ATOM 427 O PHE A 27 0.917 1.654 0.349 1.00 1.00 O ATOM 428 CB PHE A 27 3.431 1.514 2.704 1.00 1.00 C ATOM 429 CG PHE A 27 3.944 0.606 3.820 1.00 1.00 C ATOM 430 CD1 PHE A 27 3.065 -0.098 4.617 1.00 1.00 C ATOM 431 CD2 PHE A 27 5.305 0.472 4.031 1.00 1.00 C ATOM 432 CE1 PHE A 27 3.534 -0.930 5.605 1.00 1.00 C ATOM 433 CE2 PHE A 27 5.777 -0.360 5.020 1.00 1.00 C ATOM 434 CZ PHE A 27 4.893 -1.063 5.811 1.00 1.00 C ATOM 0 H PHE A 27 4.101 0.380 -0.069 1.00 1.00 H new ATOM 0 HA PHE A 27 2.078 -0.012 1.968 1.00 1.00 H new ATOM 0 HB2 PHE A 27 4.255 2.110 2.311 1.00 1.00 H new ATOM 0 HB3 PHE A 27 2.698 2.212 3.110 1.00 1.00 H new ATOM 0 HD1 PHE A 27 2.001 0.006 4.463 1.00 1.00 H new ATOM 0 HD2 PHE A 27 6.001 1.024 3.416 1.00 1.00 H new ATOM 0 HE1 PHE A 27 2.839 -1.481 6.221 1.00 1.00 H new ATOM 0 HE2 PHE A 27 6.841 -0.463 5.177 1.00 1.00 H new ATOM 0 HZ PHE A 27 5.262 -1.715 6.589 1.00 1.00 H new ATOM 444 N CYS A 28 2.984 2.552 0.174 1.00 1.00 N ATOM 445 CA CYS A 28 2.715 3.681 -0.750 1.00 1.00 C ATOM 446 C CYS A 28 3.226 3.307 -2.141 1.00 1.00 C ATOM 447 O CYS A 28 4.144 2.516 -2.247 1.00 1.00 O ATOM 448 CB CYS A 28 3.467 4.897 -0.181 1.00 1.00 C ATOM 449 SG CYS A 28 2.610 6.104 0.872 1.00 1.00 S ATOM 0 H CYS A 28 3.966 2.499 0.446 1.00 1.00 H new ATOM 0 HA CYS A 28 1.653 3.909 -0.837 1.00 1.00 H new ATOM 0 HB2 CYS A 28 4.311 4.513 0.392 1.00 1.00 H new ATOM 0 HB3 CYS A 28 3.879 5.445 -1.028 1.00 1.00 H new ATOM 454 N ARG A 29 2.621 3.891 -3.146 1.00 1.00 N ATOM 455 CA ARG A 29 3.003 3.631 -4.566 1.00 1.00 C ATOM 456 C ARG A 29 2.217 4.436 -5.613 1.00 1.00 C ATOM 457 O ARG A 29 2.808 5.173 -6.376 1.00 1.00 O ATOM 458 CB ARG A 29 2.814 2.169 -4.843 1.00 1.00 C ATOM 459 CG ARG A 29 3.990 1.635 -5.689 1.00 1.00 C ATOM 460 CD ARG A 29 3.465 0.903 -6.916 1.00 1.00 C ATOM 461 NE ARG A 29 2.578 1.884 -7.607 1.00 1.00 N ATOM 462 CZ ARG A 29 3.021 2.440 -8.689 1.00 1.00 C ATOM 463 NH1 ARG A 29 2.990 1.767 -9.797 1.00 1.00 N ATOM 464 NH2 ARG A 29 3.472 3.647 -8.578 1.00 1.00 N ATOM 0 H ARG A 29 1.856 4.556 -3.035 1.00 1.00 H new ATOM 0 HA ARG A 29 4.040 3.952 -4.665 1.00 1.00 H new ATOM 0 HB2 ARG A 29 2.751 1.618 -3.905 1.00 1.00 H new ATOM 0 HB3 ARG A 29 1.874 2.009 -5.371 1.00 1.00 H new ATOM 0 HG2 ARG A 29 4.631 2.461 -5.996 1.00 1.00 H new ATOM 0 HG3 ARG A 29 4.603 0.962 -5.089 1.00 1.00 H new ATOM 0 HD2 ARG A 29 4.282 0.586 -7.565 1.00 1.00 H new ATOM 0 HD3 ARG A 29 2.915 0.005 -6.634 1.00 1.00 H new ATOM 0 HE ARG A 29 1.654 2.109 -7.239 1.00 1.00 H new ATOM 0 HH11 ARG A 29 2.621 0.816 -9.806 1.00 1.00 H new ATOM 0 HH12 ARG A 29 3.335 2.188 -10.660 1.00 1.00 H new ATOM 0 HH21 ARG A 29 3.466 4.112 -7.670 1.00 1.00 H new ATOM 0 HH22 ARG A 29 3.833 4.134 -9.398 1.00 1.00 H new ATOM 478 N LYS A 30 0.915 4.267 -5.647 1.00 1.00 N ATOM 479 CA LYS A 30 0.117 5.055 -6.671 1.00 1.00 C ATOM 480 C LYS A 30 0.116 6.536 -6.249 1.00 1.00 C ATOM 481 O LYS A 30 0.813 7.327 -6.846 1.00 1.00 O ATOM 482 CB LYS A 30 -1.336 4.500 -6.737 1.00 1.00 C ATOM 483 CG LYS A 30 -2.334 5.440 -7.524 1.00 1.00 C ATOM 484 CD LYS A 30 -1.763 5.920 -8.904 1.00 1.00 C ATOM 485 CE LYS A 30 -2.934 6.421 -9.833 1.00 1.00 C ATOM 486 NZ LYS A 30 -2.448 7.389 -10.877 1.00 1.00 N ATOM 0 H LYS A 30 0.378 3.646 -5.041 1.00 1.00 H new ATOM 0 HA LYS A 30 0.563 4.961 -7.661 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -1.321 3.520 -7.213 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -1.708 4.356 -5.723 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -3.271 4.908 -7.690 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -2.565 6.310 -6.910 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -1.043 6.724 -8.748 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -1.229 5.103 -9.389 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -3.401 5.566 -10.321 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -3.701 6.899 -9.224 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -3.248 7.694 -11.467 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -2.025 8.217 -10.412 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -1.734 6.925 -11.475 1.00 1.00 H new ATOM 500 N THR A 31 -0.640 6.902 -5.246 1.00 1.00 N ATOM 501 CA THR A 31 -0.675 8.340 -4.779 1.00 1.00 C ATOM 502 C THR A 31 0.728 8.793 -4.334 1.00 1.00 C ATOM 503 O THR A 31 1.008 9.950 -4.093 1.00 1.00 O ATOM 504 CB THR A 31 -1.630 8.388 -3.630 1.00 1.00 C ATOM 505 OG1 THR A 31 -2.788 7.742 -4.132 1.00 1.00 O ATOM 506 CG2 THR A 31 -2.107 9.810 -3.280 1.00 1.00 C ATOM 0 H THR A 31 -1.243 6.269 -4.720 1.00 1.00 H new ATOM 0 HA THR A 31 -0.991 9.008 -5.580 1.00 1.00 H new ATOM 0 HB THR A 31 -1.151 7.960 -2.750 1.00 1.00 H new ATOM 0 HG1 THR A 31 -3.564 7.993 -3.589 1.00 1.00 H new ATOM 0 HG21 THR A 31 -2.797 9.765 -2.437 1.00 1.00 H new ATOM 0 HG22 THR A 31 -1.248 10.427 -3.014 1.00 1.00 H new ATOM 0 HG23 THR A 31 -2.614 10.246 -4.141 1.00 1.00 H new ATOM 514 N CYS A 32 1.550 7.799 -4.248 1.00 1.00 N ATOM 515 CA CYS A 32 2.962 7.921 -3.846 1.00 1.00 C ATOM 516 C CYS A 32 3.963 7.998 -4.980 1.00 1.00 C ATOM 517 O CYS A 32 5.077 8.402 -4.723 1.00 1.00 O ATOM 518 CB CYS A 32 3.212 6.737 -2.977 1.00 1.00 C ATOM 519 SG CYS A 32 1.890 6.270 -1.837 1.00 1.00 S ATOM 0 H CYS A 32 1.274 6.839 -4.457 1.00 1.00 H new ATOM 0 HA CYS A 32 3.112 8.875 -3.340 1.00 1.00 H new ATOM 0 HB2 CYS A 32 3.424 5.883 -3.620 1.00 1.00 H new ATOM 0 HB3 CYS A 32 4.112 6.928 -2.393 1.00 1.00 H new