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 134:sc= -3.19! USER MOD Single : A 16 GLN : amide:sc= -2.5! C(o=-2.5!,f=-3.7!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS :FLIP no HD1:sc= -4.37! C(o=-5.8!,f=-4.4!) USER MOD Single : A 20 SER OG : rot 180:sc= 0.0795 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 112:sc= 0.79 USER MOD Single : A 26 SER OG : rot 22:sc= 1.21 USER MOD Single : A 30 LYS NZ :NH3+ -159:sc= -0.347 (180deg=-1.61!) USER MOD Single : A 31 THR OG1 : rot -160:sc= -0.564 USER MOD ----------------------------------------------------------------- ATOM 186 N CYS A 12 0.245 10.480 0.993 1.00 1.00 N ATOM 187 CA CYS A 12 0.149 9.175 0.292 1.00 1.00 C ATOM 188 C CYS A 12 0.359 8.144 1.364 1.00 1.00 C ATOM 189 O CYS A 12 1.222 8.318 2.199 1.00 1.00 O ATOM 190 CB CYS A 12 1.258 8.996 -0.786 1.00 1.00 C ATOM 191 SG CYS A 12 2.811 8.195 -0.274 1.00 1.00 S ATOM 0 HA CYS A 12 -0.808 9.094 -0.223 1.00 1.00 H new ATOM 0 HB2 CYS A 12 0.837 8.417 -1.608 1.00 1.00 H new ATOM 0 HB3 CYS A 12 1.503 9.981 -1.182 1.00 1.00 H new ATOM 196 N THR A 13 -0.427 7.114 1.365 1.00 1.00 N ATOM 197 CA THR A 13 -0.249 6.077 2.381 1.00 1.00 C ATOM 198 C THR A 13 -0.859 4.790 1.915 1.00 1.00 C ATOM 199 O THR A 13 -1.712 4.788 1.051 1.00 1.00 O ATOM 200 CB THR A 13 -0.899 6.531 3.702 1.00 1.00 C ATOM 201 OG1 THR A 13 -2.158 5.888 3.827 1.00 1.00 O ATOM 202 CG2 THR A 13 -1.296 7.993 3.783 1.00 1.00 C ATOM 0 H THR A 13 -1.184 6.953 0.701 1.00 1.00 H new ATOM 0 HA THR A 13 0.816 5.915 2.547 1.00 1.00 H new ATOM 0 HB THR A 13 -0.139 6.305 4.450 1.00 1.00 H new ATOM 0 HG1 THR A 13 -2.252 5.527 4.733 1.00 1.00 H new ATOM 0 HG21 THR A 13 -1.742 8.195 4.757 1.00 1.00 H new ATOM 0 HG22 THR A 13 -0.413 8.618 3.652 1.00 1.00 H new ATOM 0 HG23 THR A 13 -2.019 8.218 2.999 1.00 1.00 H new ATOM 210 N ALA A 14 -0.447 3.709 2.499 1.00 1.00 N ATOM 211 CA ALA A 14 -1.011 2.403 2.096 1.00 1.00 C ATOM 212 C ALA A 14 -2.398 2.288 2.768 1.00 1.00 C ATOM 213 O ALA A 14 -3.026 1.250 2.778 1.00 1.00 O ATOM 214 CB ALA A 14 -0.085 1.302 2.588 1.00 1.00 C ATOM 0 H ALA A 14 0.256 3.674 3.238 1.00 1.00 H new ATOM 0 HA ALA A 14 -1.109 2.314 1.014 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -0.488 0.331 2.298 1.00 1.00 H new ATOM 0 HB2 ALA A 14 0.902 1.432 2.145 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.005 1.352 3.674 1.00 1.00 H new ATOM 220 N PHE A 15 -2.826 3.378 3.336 1.00 1.00 N ATOM 221 CA PHE A 15 -4.108 3.527 4.026 1.00 1.00 C ATOM 222 C PHE A 15 -4.946 4.398 3.084 1.00 1.00 C ATOM 223 O PHE A 15 -6.041 4.790 3.419 1.00 1.00 O ATOM 224 CB PHE A 15 -3.818 4.194 5.375 1.00 1.00 C ATOM 225 CG PHE A 15 -2.382 3.850 5.833 1.00 1.00 C ATOM 226 CD1 PHE A 15 -1.956 2.536 5.824 1.00 1.00 C ATOM 227 CD2 PHE A 15 -1.498 4.837 6.206 1.00 1.00 C ATOM 228 CE1 PHE A 15 -0.666 2.222 6.176 1.00 1.00 C ATOM 229 CE2 PHE A 15 -0.208 4.534 6.557 1.00 1.00 C ATOM 230 CZ PHE A 15 0.216 3.220 6.542 1.00 1.00 C ATOM 0 H PHE A 15 -2.276 4.237 3.340 1.00 1.00 H new ATOM 0 HA PHE A 15 -4.641 2.600 4.238 1.00 1.00 H new ATOM 0 HB2 PHE A 15 -3.933 5.275 5.289 1.00 1.00 H new ATOM 0 HB3 PHE A 15 -4.538 3.856 6.120 1.00 1.00 H new ATOM 0 HD1 PHE A 15 -2.641 1.751 5.539 1.00 1.00 H new ATOM 0 HD2 PHE A 15 -1.826 5.866 6.222 1.00 1.00 H new ATOM 0 HE1 PHE A 15 -0.341 1.192 6.167 1.00 1.00 H new ATOM 0 HE2 PHE A 15 0.474 5.320 6.844 1.00 1.00 H new ATOM 0 HZ PHE A 15 1.232 2.974 6.815 1.00 1.00 H new ATOM 240 N GLN A 16 -4.371 4.738 1.952 1.00 1.00 N ATOM 241 CA GLN A 16 -5.077 5.557 0.917 1.00 1.00 C ATOM 242 C GLN A 16 -4.552 5.294 -0.499 1.00 1.00 C ATOM 243 O GLN A 16 -5.276 4.815 -1.349 1.00 1.00 O ATOM 244 CB GLN A 16 -4.932 7.066 1.166 1.00 1.00 C ATOM 245 CG GLN A 16 -4.201 7.285 2.455 1.00 1.00 C ATOM 246 CD GLN A 16 -4.350 8.710 2.894 1.00 1.00 C ATOM 247 OE1 GLN A 16 -3.563 9.577 2.601 1.00 1.00 O ATOM 248 NE2 GLN A 16 -5.375 8.992 3.621 1.00 1.00 N ATOM 0 H GLN A 16 -3.419 4.474 1.699 1.00 1.00 H new ATOM 0 HA GLN A 16 -6.121 5.254 0.998 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -4.390 7.532 0.343 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -5.915 7.536 1.207 1.00 1.00 H new ATOM 0 HG2 GLN A 16 -4.592 6.617 3.222 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -3.146 7.043 2.330 1.00 1.00 H new ATOM 0 HE21 GLN A 16 -6.041 8.260 3.869 1.00 1.00 H new ATOM 0 HE22 GLN A 16 -5.521 9.947 3.948 1.00 1.00 H new ATOM 257 N CYS A 17 -3.291 5.611 -0.691 1.00 1.00 N ATOM 258 CA CYS A 17 -2.566 5.458 -1.995 1.00 1.00 C ATOM 259 C CYS A 17 -3.123 4.336 -2.812 1.00 1.00 C ATOM 260 O CYS A 17 -3.560 4.471 -3.937 1.00 1.00 O ATOM 261 CB CYS A 17 -1.012 5.144 -1.821 1.00 1.00 C ATOM 262 SG CYS A 17 0.063 5.791 -3.137 1.00 1.00 S ATOM 0 H CYS A 17 -2.703 5.992 0.050 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.701 6.421 -2.488 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.680 5.555 -0.868 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.880 4.063 -1.765 1.00 1.00 H new ATOM 267 N LYS A 18 -3.055 3.228 -2.141 1.00 1.00 N ATOM 268 CA LYS A 18 -3.530 1.963 -2.734 1.00 1.00 C ATOM 269 C LYS A 18 -3.665 0.898 -1.633 1.00 1.00 C ATOM 270 O LYS A 18 -2.861 -0.009 -1.554 1.00 1.00 O ATOM 271 CB LYS A 18 -2.478 1.614 -3.832 1.00 1.00 C ATOM 272 CG LYS A 18 -2.776 0.283 -4.564 1.00 1.00 C ATOM 273 CD LYS A 18 -4.211 0.261 -5.176 1.00 1.00 C ATOM 274 CE LYS A 18 -4.381 1.317 -6.310 1.00 1.00 C ATOM 275 NZ LYS A 18 -5.667 1.101 -7.055 1.00 1.00 N ATOM 0 H LYS A 18 -2.685 3.147 -1.194 1.00 1.00 H new ATOM 0 HA LYS A 18 -4.520 2.027 -3.185 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -2.443 2.422 -4.562 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -1.491 1.556 -3.374 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -2.042 0.132 -5.356 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -2.667 -0.547 -3.866 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -4.421 -0.733 -5.572 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -4.943 0.452 -4.391 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -4.367 2.320 -5.883 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -3.541 1.253 -7.001 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -5.758 1.816 -7.805 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -5.667 0.152 -7.480 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -6.468 1.186 -6.397 1.00 1.00 H new ATOM 289 N HIS A 19 -4.673 1.036 -0.821 1.00 1.00 N ATOM 290 CA HIS A 19 -4.946 0.085 0.303 1.00 1.00 C ATOM 291 C HIS A 19 -4.502 -1.401 0.180 1.00 1.00 C ATOM 292 O HIS A 19 -3.498 -1.820 0.734 1.00 1.00 O ATOM 293 CB HIS A 19 -6.456 0.129 0.548 1.00 1.00 C ATOM 294 CG HIS A 19 -6.925 1.473 1.096 1.00 1.00 C ATOM 295 ND1 HIS A 19 -7.266 2.606 0.392 1.00 1.00 N flip ATOM 296 CD2 HIS A 19 -7.063 1.673 2.370 1.00 1.00 C flip ATOM 297 CE1 HIS A 19 -7.625 3.524 1.244 1.00 1.00 C flip ATOM 298 NE2 HIS A 19 -7.481 2.906 2.385 1.00 1.00 N flip ATOM 0 H HIS A 19 -5.348 1.798 -0.890 1.00 1.00 H new ATOM 0 HA HIS A 19 -4.315 0.439 1.118 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -6.978 -0.080 -0.386 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -6.729 -0.660 1.249 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -6.881 1.000 3.194 1.00 1.00 H new ATOM 0 HE1 HIS A 19 -7.956 4.535 1.055 1.00 1.00 H new ATOM 0 HE2 HIS A 19 -7.691 3.377 3.265 1.00 1.00 H new ATOM 306 N SER A 20 -5.266 -2.185 -0.539 1.00 1.00 N ATOM 307 CA SER A 20 -4.937 -3.630 -0.712 1.00 1.00 C ATOM 308 C SER A 20 -3.744 -3.940 -1.636 1.00 1.00 C ATOM 309 O SER A 20 -3.814 -4.752 -2.541 1.00 1.00 O ATOM 310 CB SER A 20 -6.231 -4.340 -1.226 1.00 1.00 C ATOM 311 OG SER A 20 -7.321 -3.480 -0.877 1.00 1.00 O ATOM 0 H SER A 20 -6.113 -1.880 -1.018 1.00 1.00 H new ATOM 0 HA SER A 20 -4.610 -4.004 0.258 1.00 1.00 H new ATOM 0 HB2 SER A 20 -6.188 -4.496 -2.304 1.00 1.00 H new ATOM 0 HB3 SER A 20 -6.346 -5.321 -0.766 1.00 1.00 H new ATOM 0 HG SER A 20 -8.163 -3.880 -1.180 1.00 1.00 H new ATOM 317 N ALA A 21 -2.647 -3.281 -1.406 1.00 1.00 N ATOM 318 CA ALA A 21 -1.446 -3.524 -2.238 1.00 1.00 C ATOM 319 C ALA A 21 -0.219 -3.271 -1.396 1.00 1.00 C ATOM 320 O ALA A 21 0.877 -3.447 -1.877 1.00 1.00 O ATOM 321 CB ALA A 21 -1.458 -2.590 -3.426 1.00 1.00 C ATOM 0 H ALA A 21 -2.532 -2.581 -0.673 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.440 -4.552 -2.599 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -0.574 -2.769 -4.038 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -2.354 -2.769 -4.021 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -1.455 -1.557 -3.077 1.00 1.00 H new ATOM 327 N LYS A 22 -0.392 -2.877 -0.171 1.00 1.00 N ATOM 328 CA LYS A 22 0.822 -2.624 0.650 1.00 1.00 C ATOM 329 C LYS A 22 1.694 -3.872 0.764 1.00 1.00 C ATOM 330 O LYS A 22 2.887 -3.792 0.956 1.00 1.00 O ATOM 331 CB LYS A 22 0.364 -2.157 2.029 1.00 1.00 C ATOM 332 CG LYS A 22 -0.652 -3.141 2.649 1.00 1.00 C ATOM 333 CD LYS A 22 -0.942 -2.634 4.063 1.00 1.00 C ATOM 334 CE LYS A 22 -2.286 -3.155 4.594 1.00 1.00 C ATOM 335 NZ LYS A 22 -2.771 -2.207 5.647 1.00 1.00 N ATOM 0 H LYS A 22 -1.289 -2.722 0.289 1.00 1.00 H new ATOM 0 HA LYS A 22 1.434 -1.859 0.172 1.00 1.00 H new ATOM 0 HB2 LYS A 22 1.227 -2.060 2.687 1.00 1.00 H new ATOM 0 HB3 LYS A 22 -0.088 -1.168 1.948 1.00 1.00 H new ATOM 0 HG2 LYS A 22 -1.566 -3.180 2.056 1.00 1.00 H new ATOM 0 HG3 LYS A 22 -0.246 -4.152 2.675 1.00 1.00 H new ATOM 0 HD2 LYS A 22 -0.141 -2.948 4.732 1.00 1.00 H new ATOM 0 HD3 LYS A 22 -0.949 -1.544 4.063 1.00 1.00 H new ATOM 0 HE2 LYS A 22 -3.012 -3.228 3.784 1.00 1.00 H new ATOM 0 HE3 LYS A 22 -2.169 -4.156 5.008 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 -3.682 -2.541 6.022 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 -2.076 -2.160 6.419 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 -2.893 -1.261 5.233 1.00 1.00 H new ATOM 349 N TYR A 23 1.054 -4.996 0.619 1.00 1.00 N ATOM 350 CA TYR A 23 1.790 -6.288 0.711 1.00 1.00 C ATOM 351 C TYR A 23 2.361 -6.631 -0.671 1.00 1.00 C ATOM 352 O TYR A 23 2.991 -7.648 -0.868 1.00 1.00 O ATOM 353 CB TYR A 23 0.792 -7.356 1.216 1.00 1.00 C ATOM 354 CG TYR A 23 -0.603 -7.203 0.581 1.00 1.00 C ATOM 355 CD1 TYR A 23 -1.532 -6.353 1.149 1.00 1.00 C ATOM 356 CD2 TYR A 23 -0.956 -7.906 -0.553 1.00 1.00 C ATOM 357 CE1 TYR A 23 -2.782 -6.208 0.600 1.00 1.00 C ATOM 358 CE2 TYR A 23 -2.213 -7.761 -1.102 1.00 1.00 C ATOM 359 CZ TYR A 23 -3.133 -6.911 -0.529 1.00 1.00 C ATOM 360 OH TYR A 23 -4.387 -6.753 -1.079 1.00 1.00 O ATOM 0 H TYR A 23 0.053 -5.078 0.441 1.00 1.00 H new ATOM 0 HA TYR A 23 2.628 -6.237 1.406 1.00 1.00 H new ATOM 0 HB2 TYR A 23 1.183 -8.349 0.993 1.00 1.00 H new ATOM 0 HB3 TYR A 23 0.705 -7.284 2.300 1.00 1.00 H new ATOM 0 HD1 TYR A 23 -1.272 -5.795 2.036 1.00 1.00 H new ATOM 0 HD2 TYR A 23 -0.243 -8.574 -1.014 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -3.494 -5.538 1.058 1.00 1.00 H new ATOM 0 HE2 TYR A 23 -2.478 -8.318 -1.988 1.00 1.00 H new ATOM 0 HH TYR A 23 -4.310 -6.303 -1.946 1.00 1.00 H new ATOM 370 N ARG A 24 2.098 -5.746 -1.590 1.00 1.00 N ATOM 371 CA ARG A 24 2.572 -5.894 -2.979 1.00 1.00 C ATOM 372 C ARG A 24 3.656 -4.869 -3.293 1.00 1.00 C ATOM 373 O ARG A 24 4.680 -5.239 -3.831 1.00 1.00 O ATOM 374 CB ARG A 24 1.369 -5.736 -3.874 1.00 1.00 C ATOM 375 CG ARG A 24 0.615 -7.088 -3.881 1.00 1.00 C ATOM 376 CD ARG A 24 -0.856 -6.916 -4.280 1.00 1.00 C ATOM 377 NE ARG A 24 -0.998 -5.687 -5.126 1.00 1.00 N ATOM 378 CZ ARG A 24 -0.977 -5.815 -6.413 1.00 1.00 C ATOM 379 NH1 ARG A 24 -2.056 -6.256 -6.980 1.00 1.00 N ATOM 380 NH2 ARG A 24 0.115 -5.503 -7.040 1.00 1.00 N ATOM 0 H ARG A 24 1.554 -4.899 -1.422 1.00 1.00 H new ATOM 0 HA ARG A 24 3.027 -6.872 -3.137 1.00 1.00 H new ATOM 0 HB2 ARG A 24 0.722 -4.938 -3.510 1.00 1.00 H new ATOM 0 HB3 ARG A 24 1.675 -5.462 -4.884 1.00 1.00 H new ATOM 0 HG2 ARG A 24 1.102 -7.773 -4.575 1.00 1.00 H new ATOM 0 HG3 ARG A 24 0.673 -7.542 -2.892 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -1.201 -7.792 -4.830 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -1.479 -6.833 -3.390 1.00 1.00 H new ATOM 0 HE ARG A 24 -1.109 -4.769 -4.696 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -2.873 -6.485 -6.414 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -2.088 -6.374 -7.993 1.00 1.00 H new ATOM 0 HH21 ARG A 24 0.925 -5.168 -6.518 1.00 1.00 H new ATOM 0 HH22 ARG A 24 0.164 -5.593 -8.055 1.00 1.00 H new ATOM 394 N LEU A 25 3.430 -3.618 -2.976 1.00 1.00 N ATOM 395 CA LEU A 25 4.490 -2.628 -3.269 1.00 1.00 C ATOM 396 C LEU A 25 5.296 -2.595 -1.979 1.00 1.00 C ATOM 397 O LEU A 25 6.419 -3.047 -1.957 1.00 1.00 O ATOM 398 CB LEU A 25 3.914 -1.215 -3.588 1.00 1.00 C ATOM 399 CG LEU A 25 2.403 -1.089 -3.817 1.00 1.00 C ATOM 400 CD1 LEU A 25 1.745 -2.223 -4.611 1.00 1.00 C ATOM 401 CD2 LEU A 25 1.782 -0.823 -2.486 1.00 1.00 C ATOM 0 H LEU A 25 2.582 -3.255 -2.541 1.00 1.00 H new ATOM 0 HA LEU A 25 5.072 -2.899 -4.150 1.00 1.00 H new ATOM 0 HB2 LEU A 25 4.184 -0.551 -2.767 1.00 1.00 H new ATOM 0 HB3 LEU A 25 4.419 -0.842 -4.479 1.00 1.00 H new ATOM 0 HG LEU A 25 2.222 -0.255 -4.495 1.00 1.00 H new ATOM 0 HD11 LEU A 25 0.677 -2.026 -4.710 1.00 1.00 H new ATOM 0 HD12 LEU A 25 2.196 -2.283 -5.601 1.00 1.00 H new ATOM 0 HD13 LEU A 25 1.893 -3.167 -4.087 1.00 1.00 H new ATOM 0 HD21 LEU A 25 0.702 -0.726 -2.601 1.00 1.00 H new ATOM 0 HD22 LEU A 25 2.002 -1.650 -1.810 1.00 1.00 H new ATOM 0 HD23 LEU A 25 2.188 0.101 -2.073 1.00 1.00 H new ATOM 413 N SER A 26 4.704 -2.066 -0.946 1.00 1.00 N ATOM 414 CA SER A 26 5.347 -1.960 0.405 1.00 1.00 C ATOM 415 C SER A 26 4.352 -1.267 1.318 1.00 1.00 C ATOM 416 O SER A 26 4.069 -1.710 2.409 1.00 1.00 O ATOM 417 CB SER A 26 6.627 -1.076 0.445 1.00 1.00 C ATOM 418 OG SER A 26 7.722 -1.872 0.010 1.00 1.00 O ATOM 0 H SER A 26 3.759 -1.685 -0.980 1.00 1.00 H new ATOM 0 HA SER A 26 5.625 -2.973 0.695 1.00 1.00 H new ATOM 0 HB2 SER A 26 6.509 -0.205 -0.199 1.00 1.00 H new ATOM 0 HB3 SER A 26 6.803 -0.705 1.455 1.00 1.00 H new ATOM 0 HG SER A 26 7.388 -2.628 -0.517 1.00 1.00 H new ATOM 424 N PHE A 27 3.852 -0.177 0.806 1.00 1.00 N ATOM 425 CA PHE A 27 2.871 0.657 1.537 1.00 1.00 C ATOM 426 C PHE A 27 2.293 1.629 0.495 1.00 1.00 C ATOM 427 O PHE A 27 1.254 1.378 -0.081 1.00 1.00 O ATOM 428 CB PHE A 27 3.580 1.446 2.641 1.00 1.00 C ATOM 429 CG PHE A 27 3.904 0.594 3.869 1.00 1.00 C ATOM 430 CD1 PHE A 27 2.917 -0.105 4.531 1.00 1.00 C ATOM 431 CD2 PHE A 27 5.207 0.510 4.314 1.00 1.00 C ATOM 432 CE1 PHE A 27 3.232 -0.880 5.622 1.00 1.00 C ATOM 433 CE2 PHE A 27 5.526 -0.264 5.405 1.00 1.00 C ATOM 434 CZ PHE A 27 4.538 -0.963 6.066 1.00 1.00 C ATOM 0 H PHE A 27 4.094 0.177 -0.119 1.00 1.00 H new ATOM 0 HA PHE A 27 2.094 0.052 2.004 1.00 1.00 H new ATOM 0 HB2 PHE A 27 4.504 1.867 2.244 1.00 1.00 H new ATOM 0 HB3 PHE A 27 2.951 2.284 2.942 1.00 1.00 H new ATOM 0 HD1 PHE A 27 1.894 -0.044 4.192 1.00 1.00 H new ATOM 0 HD2 PHE A 27 5.984 1.057 3.801 1.00 1.00 H new ATOM 0 HE1 PHE A 27 2.455 -1.427 6.135 1.00 1.00 H new ATOM 0 HE2 PHE A 27 6.550 -0.324 5.744 1.00 1.00 H new ATOM 0 HZ PHE A 27 4.783 -1.571 6.924 1.00 1.00 H new ATOM 444 N CYS A 28 2.997 2.712 0.280 1.00 1.00 N ATOM 445 CA CYS A 28 2.563 3.752 -0.710 1.00 1.00 C ATOM 446 C CYS A 28 2.952 3.347 -2.141 1.00 1.00 C ATOM 447 O CYS A 28 3.898 2.609 -2.357 1.00 1.00 O ATOM 448 CB CYS A 28 3.248 5.088 -0.405 1.00 1.00 C ATOM 449 SG CYS A 28 2.341 6.377 0.487 1.00 1.00 S ATOM 0 H CYS A 28 3.873 2.925 0.758 1.00 1.00 H new ATOM 0 HA CYS A 28 1.480 3.845 -0.631 1.00 1.00 H new ATOM 0 HB2 CYS A 28 4.150 4.869 0.167 1.00 1.00 H new ATOM 0 HB3 CYS A 28 3.569 5.514 -1.356 1.00 1.00 H new ATOM 454 N ARG A 29 2.185 3.849 -3.079 1.00 1.00 N ATOM 455 CA ARG A 29 2.414 3.579 -4.526 1.00 1.00 C ATOM 456 C ARG A 29 1.548 4.408 -5.505 1.00 1.00 C ATOM 457 O ARG A 29 1.963 5.476 -5.883 1.00 1.00 O ATOM 458 CB ARG A 29 2.208 2.089 -4.747 1.00 1.00 C ATOM 459 CG ARG A 29 3.255 1.655 -5.785 1.00 1.00 C ATOM 460 CD ARG A 29 2.674 1.683 -7.170 1.00 1.00 C ATOM 461 NE ARG A 29 1.659 0.594 -7.212 1.00 1.00 N ATOM 462 CZ ARG A 29 0.852 0.501 -8.226 1.00 1.00 C ATOM 463 NH1 ARG A 29 1.193 1.111 -9.325 1.00 1.00 N ATOM 464 NH2 ARG A 29 -0.247 -0.185 -8.109 1.00 1.00 N ATOM 0 H ARG A 29 1.385 4.453 -2.890 1.00 1.00 H new ATOM 0 HA ARG A 29 3.431 3.894 -4.758 1.00 1.00 H new ATOM 0 HB2 ARG A 29 2.333 1.537 -3.815 1.00 1.00 H new ATOM 0 HB3 ARG A 29 1.199 1.885 -5.105 1.00 1.00 H new ATOM 0 HG2 ARG A 29 4.120 2.317 -5.735 1.00 1.00 H new ATOM 0 HG3 ARG A 29 3.608 0.650 -5.554 1.00 1.00 H new ATOM 0 HD2 ARG A 29 2.218 2.650 -7.382 1.00 1.00 H new ATOM 0 HD3 ARG A 29 3.448 1.524 -7.921 1.00 1.00 H new ATOM 0 HE ARG A 29 1.598 -0.077 -6.446 1.00 1.00 H new ATOM 0 HH11 ARG A 29 2.066 1.637 -9.367 1.00 1.00 H new ATOM 0 HH12 ARG A 29 0.587 1.063 -10.144 1.00 1.00 H new ATOM 0 HH21 ARG A 29 -0.470 -0.645 -7.226 1.00 1.00 H new ATOM 0 HH22 ARG A 29 -0.886 -0.263 -8.900 1.00 1.00 H new ATOM 478 N LYS A 30 0.395 3.937 -5.901 1.00 1.00 N ATOM 479 CA LYS A 30 -0.488 4.710 -6.864 1.00 1.00 C ATOM 480 C LYS A 30 -0.464 6.273 -6.781 1.00 1.00 C ATOM 481 O LYS A 30 -0.251 6.965 -7.756 1.00 1.00 O ATOM 482 CB LYS A 30 -1.935 4.197 -6.660 1.00 1.00 C ATOM 483 CG LYS A 30 -2.990 5.085 -7.378 1.00 1.00 C ATOM 484 CD LYS A 30 -2.725 5.149 -8.928 1.00 1.00 C ATOM 485 CE LYS A 30 -2.758 6.598 -9.491 1.00 1.00 C ATOM 486 NZ LYS A 30 -3.697 7.466 -8.711 1.00 1.00 N ATOM 0 H LYS A 30 0.011 3.040 -5.602 1.00 1.00 H new ATOM 0 HA LYS A 30 -0.079 4.519 -7.856 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -2.011 3.176 -7.033 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -2.158 4.164 -5.594 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -3.988 4.688 -7.194 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -2.965 6.092 -6.961 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -1.754 4.703 -9.144 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -3.473 4.548 -9.444 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -1.755 7.025 -9.461 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -3.064 6.577 -10.537 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -3.973 8.286 -9.289 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -4.545 6.920 -8.457 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -3.226 7.796 -7.845 1.00 1.00 H new ATOM 500 N THR A 31 -0.709 6.750 -5.598 1.00 1.00 N ATOM 501 CA THR A 31 -0.750 8.217 -5.226 1.00 1.00 C ATOM 502 C THR A 31 0.639 8.714 -4.824 1.00 1.00 C ATOM 503 O THR A 31 0.884 9.878 -4.583 1.00 1.00 O ATOM 504 CB THR A 31 -1.709 8.310 -4.076 1.00 1.00 C ATOM 505 OG1 THR A 31 -2.805 7.516 -4.525 1.00 1.00 O ATOM 506 CG2 THR A 31 -2.265 9.731 -3.798 1.00 1.00 C ATOM 0 H THR A 31 -0.899 6.141 -4.802 1.00 1.00 H new ATOM 0 HA THR A 31 -1.067 8.839 -6.063 1.00 1.00 H new ATOM 0 HB THR A 31 -1.211 8.006 -3.155 1.00 1.00 H new ATOM 0 HG1 THR A 31 -3.609 7.750 -4.016 1.00 1.00 H new ATOM 0 HG21 THR A 31 -2.948 9.695 -2.950 1.00 1.00 H new ATOM 0 HG22 THR A 31 -1.440 10.406 -3.571 1.00 1.00 H new ATOM 0 HG23 THR A 31 -2.798 10.092 -4.678 1.00 1.00 H new ATOM 514 N CYS A 32 1.477 7.739 -4.775 1.00 1.00 N ATOM 515 CA CYS A 32 2.896 7.868 -4.420 1.00 1.00 C ATOM 516 C CYS A 32 3.813 7.824 -5.660 1.00 1.00 C ATOM 517 O CYS A 32 4.167 8.860 -6.178 1.00 1.00 O ATOM 518 CB CYS A 32 3.087 6.734 -3.426 1.00 1.00 C ATOM 519 SG CYS A 32 1.725 6.505 -2.254 1.00 1.00 S ATOM 0 H CYS A 32 1.207 6.778 -4.986 1.00 1.00 H new ATOM 0 HA CYS A 32 3.170 8.829 -3.984 1.00 1.00 H new ATOM 0 HB2 CYS A 32 3.230 5.806 -3.980 1.00 1.00 H new ATOM 0 HB3 CYS A 32 4.003 6.914 -2.864 1.00 1.00 H new