USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 201 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 : X 19 HIS : no HD1:sc= -0.388 X(o=-0.39,f=0.049) USER MOD Single : X 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 25 TYR OH : rot 180:sc= 0 USER MOD Single : X 29 TYR OH : rot 180:sc= 0 USER MOD Single : X 30 CYS SG : rot 180:sc= 0 USER MOD Single : X 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 32 ASN : amide:sc= -1.06 K(o=-1.1,f=-3.9!) USER MOD Single : X 33 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0854) USER MOD Single : X 36 HIS : no HD1:sc= -1.94! K(o=-1.9!,f=-0.55) USER MOD Single : X 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 187 N CYS X 16 -0.324 4.075 0.750 1.00 0.00 N ATOM 188 CA CYS X 16 0.597 3.219 0.015 1.00 0.00 C ATOM 189 C CYS X 16 0.973 2.009 0.869 1.00 0.00 C ATOM 190 O CYS X 16 1.082 0.894 0.365 1.00 0.00 O ATOM 191 CB CYS X 16 1.850 4.002 -0.396 1.00 0.00 C ATOM 192 SG CYS X 16 3.087 3.025 -1.311 1.00 0.00 S ATOM 0 HA CYS X 16 0.105 2.869 -0.893 1.00 0.00 H new ATOM 0 HB2 CYS X 16 1.548 4.849 -1.011 1.00 0.00 H new ATOM 0 HB3 CYS X 16 2.318 4.410 0.500 1.00 0.00 H new ATOM 197 N ALA X 17 1.141 2.234 2.170 1.00 0.00 N ATOM 198 CA ALA X 17 1.474 1.158 3.092 1.00 0.00 C ATOM 199 C ALA X 17 0.381 0.098 3.063 1.00 0.00 C ATOM 200 O ALA X 17 0.657 -1.084 2.871 1.00 0.00 O ATOM 201 CB ALA X 17 1.663 1.698 4.501 1.00 0.00 C ATOM 0 H ALA X 17 1.052 3.152 2.606 1.00 0.00 H new ATOM 0 HA ALA X 17 2.414 0.703 2.779 1.00 0.00 H new ATOM 0 HB1 ALA X 17 1.911 0.878 5.175 1.00 0.00 H new ATOM 0 HB2 ALA X 17 2.472 2.429 4.505 1.00 0.00 H new ATOM 0 HB3 ALA X 17 0.741 2.175 4.834 1.00 0.00 H new ATOM 207 N ALA X 18 -0.866 0.539 3.211 1.00 0.00 N ATOM 208 CA ALA X 18 -2.013 -0.361 3.167 1.00 0.00 C ATOM 209 C ALA X 18 -2.071 -1.053 1.812 1.00 0.00 C ATOM 210 O ALA X 18 -2.367 -2.246 1.712 1.00 0.00 O ATOM 211 CB ALA X 18 -3.298 0.407 3.420 1.00 0.00 C ATOM 0 H ALA X 18 -1.107 1.518 3.363 1.00 0.00 H new ATOM 0 HA ALA X 18 -1.903 -1.114 3.948 1.00 0.00 H new ATOM 0 HB1 ALA X 18 -4.145 -0.278 3.384 1.00 0.00 H new ATOM 0 HB2 ALA X 18 -3.253 0.877 4.402 1.00 0.00 H new ATOM 0 HB3 ALA X 18 -3.420 1.174 2.656 1.00 0.00 H new ATOM 217 N HIS X 19 -1.756 -0.281 0.779 1.00 0.00 N ATOM 218 CA HIS X 19 -1.726 -0.764 -0.594 1.00 0.00 C ATOM 219 C HIS X 19 -0.728 -1.920 -0.699 1.00 0.00 C ATOM 220 O HIS X 19 -0.974 -2.920 -1.375 1.00 0.00 O ATOM 221 CB HIS X 19 -1.334 0.410 -1.511 1.00 0.00 C ATOM 222 CG HIS X 19 -1.429 0.150 -2.986 1.00 0.00 C ATOM 223 ND1 HIS X 19 -1.331 1.154 -3.926 1.00 0.00 N ATOM 224 CD2 HIS X 19 -1.608 -0.990 -3.680 1.00 0.00 C ATOM 225 CE1 HIS X 19 -1.453 0.639 -5.132 1.00 0.00 C ATOM 226 NE2 HIS X 19 -1.619 -0.661 -5.011 1.00 0.00 N ATOM 0 H HIS X 19 -1.513 0.705 0.872 1.00 0.00 H new ATOM 0 HA HIS X 19 -2.703 -1.137 -0.902 1.00 0.00 H new ATOM 0 HB2 HIS X 19 -1.970 1.262 -1.270 1.00 0.00 H new ATOM 0 HB3 HIS X 19 -0.310 0.701 -1.278 1.00 0.00 H new ATOM 0 HD2 HIS X 19 -1.722 -1.981 -3.265 1.00 0.00 H new ATOM 0 HE1 HIS X 19 -1.422 1.189 -6.061 1.00 0.00 H new ATOM 0 HE2 HIS X 19 -1.737 -1.318 -5.783 1.00 0.00 H new ATOM 235 N CYS X 20 0.389 -1.769 -0.003 1.00 0.00 N ATOM 236 CA CYS X 20 1.437 -2.776 0.025 1.00 0.00 C ATOM 237 C CYS X 20 1.015 -4.006 0.824 1.00 0.00 C ATOM 238 O CYS X 20 1.353 -5.132 0.456 1.00 0.00 O ATOM 239 CB CYS X 20 2.715 -2.171 0.588 1.00 0.00 C ATOM 240 SG CYS X 20 3.516 -1.017 -0.563 1.00 0.00 S ATOM 0 H CYS X 20 0.594 -0.943 0.559 1.00 0.00 H new ATOM 0 HA CYS X 20 1.621 -3.108 -0.997 1.00 0.00 H new ATOM 0 HB2 CYS X 20 2.486 -1.649 1.517 1.00 0.00 H new ATOM 0 HB3 CYS X 20 3.412 -2.972 0.836 1.00 0.00 H new ATOM 245 N LEU X 21 0.265 -3.794 1.906 1.00 0.00 N ATOM 246 CA LEU X 21 -0.214 -4.897 2.734 1.00 0.00 C ATOM 247 C LEU X 21 -1.026 -5.872 1.893 1.00 0.00 C ATOM 248 O LEU X 21 -0.937 -7.087 2.073 1.00 0.00 O ATOM 249 CB LEU X 21 -1.068 -4.377 3.893 1.00 0.00 C ATOM 250 CG LEU X 21 -0.326 -4.174 5.215 1.00 0.00 C ATOM 251 CD1 LEU X 21 0.718 -3.079 5.101 1.00 0.00 C ATOM 252 CD2 LEU X 21 -1.311 -3.857 6.327 1.00 0.00 C ATOM 0 H LEU X 21 -0.023 -2.870 2.228 1.00 0.00 H new ATOM 0 HA LEU X 21 0.653 -5.414 3.146 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -1.513 -3.427 3.596 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -1.888 -5.075 4.060 1.00 0.00 H new ATOM 0 HG LEU X 21 0.192 -5.102 5.456 1.00 0.00 H new ATOM 0 HD11 LEU X 21 1.227 -2.960 6.058 1.00 0.00 H new ATOM 0 HD12 LEU X 21 1.445 -3.348 4.334 1.00 0.00 H new ATOM 0 HD13 LEU X 21 0.234 -2.141 4.829 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -0.770 -3.715 7.263 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -1.856 -2.946 6.081 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -2.014 -4.683 6.436 1.00 0.00 H new ATOM 264 N VAL X 22 -1.801 -5.324 0.963 1.00 0.00 N ATOM 265 CA VAL X 22 -2.621 -6.125 0.065 1.00 0.00 C ATOM 266 C VAL X 22 -1.743 -7.070 -0.751 1.00 0.00 C ATOM 267 O VAL X 22 -2.062 -8.249 -0.920 1.00 0.00 O ATOM 268 CB VAL X 22 -3.434 -5.224 -0.893 1.00 0.00 C ATOM 269 CG1 VAL X 22 -4.198 -6.056 -1.909 1.00 0.00 C ATOM 270 CG2 VAL X 22 -4.388 -4.337 -0.112 1.00 0.00 C ATOM 0 H VAL X 22 -1.878 -4.318 0.812 1.00 0.00 H new ATOM 0 HA VAL X 22 -3.314 -6.706 0.673 1.00 0.00 H new ATOM 0 HB VAL X 22 -2.731 -4.590 -1.433 1.00 0.00 H new ATOM 0 HG11 VAL X 22 -4.761 -5.397 -2.570 1.00 0.00 H new ATOM 0 HG12 VAL X 22 -3.496 -6.646 -2.498 1.00 0.00 H new ATOM 0 HG13 VAL X 22 -4.886 -6.723 -1.390 1.00 0.00 H new ATOM 0 HG21 VAL X 22 -4.951 -3.710 -0.804 1.00 0.00 H new ATOM 0 HG22 VAL X 22 -5.078 -4.959 0.459 1.00 0.00 H new ATOM 0 HG23 VAL X 22 -3.820 -3.704 0.571 1.00 0.00 H new ATOM 280 N LYS X 23 -0.628 -6.542 -1.238 1.00 0.00 N ATOM 281 CA LYS X 23 0.316 -7.322 -2.026 1.00 0.00 C ATOM 282 C LYS X 23 1.038 -8.341 -1.147 1.00 0.00 C ATOM 283 O LYS X 23 1.203 -9.501 -1.527 1.00 0.00 O ATOM 284 CB LYS X 23 1.327 -6.402 -2.712 1.00 0.00 C ATOM 285 CG LYS X 23 0.682 -5.391 -3.647 1.00 0.00 C ATOM 286 CD LYS X 23 1.721 -4.600 -4.425 1.00 0.00 C ATOM 287 CE LYS X 23 1.063 -3.605 -5.367 1.00 0.00 C ATOM 288 NZ LYS X 23 2.053 -2.931 -6.245 1.00 0.00 N ATOM 0 H LYS X 23 -0.354 -5.569 -1.099 1.00 0.00 H new ATOM 0 HA LYS X 23 -0.241 -7.861 -2.792 1.00 0.00 H new ATOM 0 HB2 LYS X 23 1.898 -5.870 -1.951 1.00 0.00 H new ATOM 0 HB3 LYS X 23 2.035 -7.009 -3.277 1.00 0.00 H new ATOM 0 HG2 LYS X 23 0.023 -5.909 -4.344 1.00 0.00 H new ATOM 0 HG3 LYS X 23 0.061 -4.706 -3.070 1.00 0.00 H new ATOM 0 HD2 LYS X 23 2.374 -4.071 -3.731 1.00 0.00 H new ATOM 0 HD3 LYS X 23 2.350 -5.283 -4.995 1.00 0.00 H new ATOM 0 HE2 LYS X 23 0.325 -4.121 -5.982 1.00 0.00 H new ATOM 0 HE3 LYS X 23 0.525 -2.856 -4.785 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 1.562 -2.261 -6.871 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 2.742 -2.417 -5.660 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 2.549 -3.642 -6.819 1.00 0.00 H new ATOM 302 N GLY X 24 1.463 -7.902 0.029 1.00 0.00 N ATOM 303 CA GLY X 24 2.153 -8.789 0.944 1.00 0.00 C ATOM 304 C GLY X 24 3.380 -8.152 1.562 1.00 0.00 C ATOM 305 O GLY X 24 4.450 -8.760 1.592 1.00 0.00 O ATOM 0 H GLY X 24 1.342 -6.947 0.366 1.00 0.00 H new ATOM 0 HA2 GLY X 24 1.468 -9.092 1.736 1.00 0.00 H new ATOM 0 HA3 GLY X 24 2.447 -9.695 0.413 1.00 0.00 H new ATOM 309 N TYR X 25 3.235 -6.929 2.054 1.00 0.00 N ATOM 310 CA TYR X 25 4.349 -6.220 2.672 1.00 0.00 C ATOM 311 C TYR X 25 3.961 -5.667 4.032 1.00 0.00 C ATOM 312 O TYR X 25 2.782 -5.459 4.319 1.00 0.00 O ATOM 313 CB TYR X 25 4.838 -5.068 1.794 1.00 0.00 C ATOM 314 CG TYR X 25 5.531 -5.492 0.519 1.00 0.00 C ATOM 315 CD1 TYR X 25 4.817 -6.011 -0.555 1.00 0.00 C ATOM 316 CD2 TYR X 25 6.907 -5.363 0.392 1.00 0.00 C ATOM 317 CE1 TYR X 25 5.458 -6.388 -1.719 1.00 0.00 C ATOM 318 CE2 TYR X 25 7.555 -5.739 -0.767 1.00 0.00 C ATOM 319 CZ TYR X 25 6.827 -6.251 -1.818 1.00 0.00 C ATOM 320 OH TYR X 25 7.469 -6.622 -2.976 1.00 0.00 O ATOM 0 H TYR X 25 2.359 -6.407 2.038 1.00 0.00 H new ATOM 0 HA TYR X 25 5.153 -6.946 2.790 1.00 0.00 H new ATOM 0 HB2 TYR X 25 3.986 -4.440 1.536 1.00 0.00 H new ATOM 0 HB3 TYR X 25 5.524 -4.452 2.376 1.00 0.00 H new ATOM 0 HD1 TYR X 25 3.745 -6.121 -0.478 1.00 0.00 H new ATOM 0 HD2 TYR X 25 7.481 -4.961 1.214 1.00 0.00 H new ATOM 0 HE1 TYR X 25 4.891 -6.788 -2.547 1.00 0.00 H new ATOM 0 HE2 TYR X 25 8.627 -5.632 -0.849 1.00 0.00 H new ATOM 0 HH TYR X 25 8.431 -6.461 -2.883 1.00 0.00 H new ATOM 330 N ARG X 26 4.969 -5.425 4.856 1.00 0.00 N ATOM 331 CA ARG X 26 4.772 -4.879 6.191 1.00 0.00 C ATOM 332 C ARG X 26 4.487 -3.382 6.111 1.00 0.00 C ATOM 333 O ARG X 26 3.784 -2.825 6.955 1.00 0.00 O ATOM 334 CB ARG X 26 6.010 -5.132 7.053 1.00 0.00 C ATOM 335 CG ARG X 26 6.357 -6.605 7.225 1.00 0.00 C ATOM 336 CD ARG X 26 5.758 -7.195 8.496 1.00 0.00 C ATOM 337 NE ARG X 26 4.296 -7.262 8.465 1.00 0.00 N ATOM 338 CZ ARG X 26 3.557 -7.764 9.454 1.00 0.00 C ATOM 339 NH1 ARG X 26 4.140 -8.243 10.548 1.00 0.00 N ATOM 340 NH2 ARG X 26 2.235 -7.787 9.346 1.00 0.00 N ATOM 0 H ARG X 26 5.945 -5.601 4.619 1.00 0.00 H new ATOM 0 HA ARG X 26 3.917 -5.376 6.649 1.00 0.00 H new ATOM 0 HB2 ARG X 26 6.862 -4.619 6.606 1.00 0.00 H new ATOM 0 HB3 ARG X 26 5.851 -4.690 8.037 1.00 0.00 H new ATOM 0 HG2 ARG X 26 5.996 -7.164 6.362 1.00 0.00 H new ATOM 0 HG3 ARG X 26 7.441 -6.720 7.249 1.00 0.00 H new ATOM 0 HD2 ARG X 26 6.158 -8.197 8.648 1.00 0.00 H new ATOM 0 HD3 ARG X 26 6.070 -6.594 9.350 1.00 0.00 H new ATOM 0 HE ARG X 26 3.816 -6.904 7.639 1.00 0.00 H new ATOM 0 HH11 ARG X 26 5.156 -8.227 10.633 1.00 0.00 H new ATOM 0 HH12 ARG X 26 3.571 -8.626 11.303 1.00 0.00 H new ATOM 0 HH21 ARG X 26 1.785 -7.421 8.507 1.00 0.00 H new ATOM 0 HH22 ARG X 26 1.668 -8.171 10.102 1.00 0.00 H new ATOM 354 N GLY X 27 5.037 -2.737 5.089 1.00 0.00 N ATOM 355 CA GLY X 27 4.835 -1.314 4.916 1.00 0.00 C ATOM 356 C GLY X 27 5.086 -0.870 3.491 1.00 0.00 C ATOM 357 O GLY X 27 5.403 -1.690 2.625 1.00 0.00 O ATOM 0 H GLY X 27 5.620 -3.177 4.377 1.00 0.00 H new ATOM 0 HA2 GLY X 27 3.815 -1.056 5.201 1.00 0.00 H new ATOM 0 HA3 GLY X 27 5.500 -0.770 5.587 1.00 0.00 H new ATOM 361 N GLY X 28 4.946 0.425 3.247 1.00 0.00 N ATOM 362 CA GLY X 28 5.155 0.961 1.919 1.00 0.00 C ATOM 363 C GLY X 28 5.240 2.472 1.925 1.00 0.00 C ATOM 364 O GLY X 28 4.802 3.120 2.876 1.00 0.00 O ATOM 0 H GLY X 28 4.690 1.118 3.951 1.00 0.00 H new ATOM 0 HA2 GLY X 28 6.073 0.548 1.502 1.00 0.00 H new ATOM 0 HA3 GLY X 28 4.339 0.646 1.268 1.00 0.00 H new ATOM 368 N TYR X 29 5.811 3.031 0.872 1.00 0.00 N ATOM 369 CA TYR X 29 5.969 4.471 0.748 1.00 0.00 C ATOM 370 C TYR X 29 5.948 4.871 -0.721 1.00 0.00 C ATOM 371 O TYR X 29 6.610 4.251 -1.553 1.00 0.00 O ATOM 372 CB TYR X 29 7.280 4.916 1.415 1.00 0.00 C ATOM 373 CG TYR X 29 8.513 4.179 0.924 1.00 0.00 C ATOM 374 CD1 TYR X 29 9.241 4.642 -0.166 1.00 0.00 C ATOM 375 CD2 TYR X 29 8.940 3.012 1.547 1.00 0.00 C ATOM 376 CE1 TYR X 29 10.358 3.966 -0.618 1.00 0.00 C ATOM 377 CE2 TYR X 29 10.057 2.331 1.101 1.00 0.00 C ATOM 378 CZ TYR X 29 10.761 2.813 0.018 1.00 0.00 C ATOM 379 OH TYR X 29 11.872 2.137 -0.430 1.00 0.00 O ATOM 0 H TYR X 29 6.177 2.502 0.081 1.00 0.00 H new ATOM 0 HA TYR X 29 5.141 4.968 1.253 1.00 0.00 H new ATOM 0 HB2 TYR X 29 7.417 5.984 1.243 1.00 0.00 H new ATOM 0 HB3 TYR X 29 7.192 4.775 2.492 1.00 0.00 H new ATOM 0 HD1 TYR X 29 8.928 5.546 -0.668 1.00 0.00 H new ATOM 0 HD2 TYR X 29 8.389 2.631 2.394 1.00 0.00 H new ATOM 0 HE1 TYR X 29 10.912 4.340 -1.466 1.00 0.00 H new ATOM 0 HE2 TYR X 29 10.376 1.427 1.598 1.00 0.00 H new ATOM 0 HH TYR X 29 12.021 1.346 0.128 1.00 0.00 H new ATOM 389 N CYS X 30 5.188 5.900 -1.050 1.00 0.00 N ATOM 390 CA CYS X 30 5.116 6.343 -2.428 1.00 0.00 C ATOM 391 C CYS X 30 6.299 7.240 -2.744 1.00 0.00 C ATOM 392 O CYS X 30 6.597 8.179 -2.002 1.00 0.00 O ATOM 393 CB CYS X 30 3.809 7.084 -2.721 1.00 0.00 C ATOM 394 SG CYS X 30 3.477 7.288 -4.504 1.00 0.00 S ATOM 0 H CYS X 30 4.621 6.436 -0.393 1.00 0.00 H new ATOM 0 HA CYS X 30 5.145 5.457 -3.063 1.00 0.00 H new ATOM 0 HB2 CYS X 30 2.982 6.541 -2.265 1.00 0.00 H new ATOM 0 HB3 CYS X 30 3.843 8.067 -2.250 1.00 0.00 H new ATOM 0 HG CYS X 30 2.353 7.921 -4.667 1.00 0.00 H new ATOM 399 N LYS X 31 6.960 6.955 -3.850 1.00 0.00 N ATOM 400 CA LYS X 31 8.102 7.732 -4.288 1.00 0.00 C ATOM 401 C LYS X 31 8.211 7.597 -5.794 1.00 0.00 C ATOM 402 O LYS X 31 8.134 6.485 -6.323 1.00 0.00 O ATOM 403 CB LYS X 31 9.388 7.249 -3.608 1.00 0.00 C ATOM 404 CG LYS X 31 10.513 8.269 -3.622 1.00 0.00 C ATOM 405 CD LYS X 31 10.168 9.485 -2.781 1.00 0.00 C ATOM 406 CE LYS X 31 11.300 10.497 -2.773 1.00 0.00 C ATOM 407 NZ LYS X 31 10.982 11.674 -1.923 1.00 0.00 N ATOM 0 H LYS X 31 6.720 6.180 -4.468 1.00 0.00 H new ATOM 0 HA LYS X 31 7.965 8.778 -4.013 1.00 0.00 H new ATOM 0 HB2 LYS X 31 9.164 6.985 -2.575 1.00 0.00 H new ATOM 0 HB3 LYS X 31 9.729 6.340 -4.103 1.00 0.00 H new ATOM 0 HG2 LYS X 31 11.427 7.810 -3.244 1.00 0.00 H new ATOM 0 HG3 LYS X 31 10.713 8.579 -4.648 1.00 0.00 H new ATOM 0 HD2 LYS X 31 9.264 9.953 -3.170 1.00 0.00 H new ATOM 0 HD3 LYS X 31 9.951 9.172 -1.760 1.00 0.00 H new ATOM 0 HE2 LYS X 31 12.210 10.021 -2.409 1.00 0.00 H new ATOM 0 HE3 LYS X 31 11.499 10.828 -3.792 1.00 0.00 H new ATOM 0 HZ1 LYS X 31 11.779 12.342 -1.943 1.00 0.00 H new ATOM 0 HZ2 LYS X 31 10.127 12.143 -2.285 1.00 0.00 H new ATOM 0 HZ3 LYS X 31 10.817 11.361 -0.945 1.00 0.00 H new ATOM 421 N ASN X 32 8.344 8.723 -6.478 1.00 0.00 N ATOM 422 CA ASN X 32 8.419 8.740 -7.934 1.00 0.00 C ATOM 423 C ASN X 32 7.123 8.191 -8.517 1.00 0.00 C ATOM 424 O ASN X 32 7.132 7.448 -9.501 1.00 0.00 O ATOM 425 CB ASN X 32 9.623 7.935 -8.449 1.00 0.00 C ATOM 426 CG ASN X 32 10.955 8.495 -7.983 1.00 0.00 C ATOM 427 OD1 ASN X 32 11.270 8.484 -6.794 1.00 0.00 O ATOM 428 ND2 ASN X 32 11.749 8.993 -8.916 1.00 0.00 N ATOM 0 H ASN X 32 8.403 9.645 -6.045 1.00 0.00 H new ATOM 0 HA ASN X 32 8.556 9.772 -8.258 1.00 0.00 H new ATOM 0 HB2 ASN X 32 9.532 6.902 -8.114 1.00 0.00 H new ATOM 0 HB3 ASN X 32 9.603 7.919 -9.539 1.00 0.00 H new ATOM 0 HD21 ASN X 32 12.655 9.384 -8.659 1.00 0.00 H new ATOM 0 HD22 ASN X 32 11.455 8.986 -9.893 1.00 0.00 H new ATOM 435 N LYS X 33 6.009 8.580 -7.882 1.00 0.00 N ATOM 436 CA LYS X 33 4.649 8.181 -8.277 1.00 0.00 C ATOM 437 C LYS X 33 4.337 6.714 -7.961 1.00 0.00 C ATOM 438 O LYS X 33 3.170 6.329 -7.875 1.00 0.00 O ATOM 439 CB LYS X 33 4.408 8.448 -9.771 1.00 0.00 C ATOM 440 CG LYS X 33 4.800 9.846 -10.218 1.00 0.00 C ATOM 441 CD LYS X 33 4.026 10.923 -9.477 1.00 0.00 C ATOM 442 CE LYS X 33 4.925 12.094 -9.126 1.00 0.00 C ATOM 443 NZ LYS X 33 5.562 12.692 -10.331 1.00 0.00 N ATOM 0 H LYS X 33 6.027 9.191 -7.066 1.00 0.00 H new ATOM 0 HA LYS X 33 3.973 8.795 -7.681 1.00 0.00 H new ATOM 0 HB2 LYS X 33 4.970 7.719 -10.355 1.00 0.00 H new ATOM 0 HB3 LYS X 33 3.353 8.289 -9.993 1.00 0.00 H new ATOM 0 HG2 LYS X 33 5.868 9.992 -10.056 1.00 0.00 H new ATOM 0 HG3 LYS X 33 4.624 9.946 -11.289 1.00 0.00 H new ATOM 0 HD2 LYS X 33 3.196 11.269 -10.093 1.00 0.00 H new ATOM 0 HD3 LYS X 33 3.595 10.505 -8.567 1.00 0.00 H new ATOM 0 HE2 LYS X 33 4.342 12.856 -8.609 1.00 0.00 H new ATOM 0 HE3 LYS X 33 5.699 11.762 -8.435 1.00 0.00 H new ATOM 0 HZ1 LYS X 33 6.057 13.567 -10.064 1.00 0.00 H new ATOM 0 HZ2 LYS X 33 6.244 12.018 -10.734 1.00 0.00 H new ATOM 0 HZ3 LYS X 33 4.831 12.910 -11.038 1.00 0.00 H new ATOM 457 N ILE X 34 5.363 5.894 -7.822 1.00 0.00 N ATOM 458 CA ILE X 34 5.172 4.471 -7.554 1.00 0.00 C ATOM 459 C ILE X 34 5.055 4.159 -6.060 1.00 0.00 C ATOM 460 O ILE X 34 5.870 4.614 -5.250 1.00 0.00 O ATOM 461 CB ILE X 34 6.330 3.637 -8.147 1.00 0.00 C ATOM 462 CG1 ILE X 34 6.498 3.939 -9.637 1.00 0.00 C ATOM 463 CG2 ILE X 34 6.083 2.148 -7.931 1.00 0.00 C ATOM 464 CD1 ILE X 34 7.674 3.227 -10.270 1.00 0.00 C ATOM 0 H ILE X 34 6.339 6.184 -7.889 1.00 0.00 H new ATOM 0 HA ILE X 34 4.231 4.201 -8.033 1.00 0.00 H new ATOM 0 HB ILE X 34 7.250 3.912 -7.632 1.00 0.00 H new ATOM 0 HG12 ILE X 34 5.586 3.655 -10.162 1.00 0.00 H new ATOM 0 HG13 ILE X 34 6.620 5.014 -9.770 1.00 0.00 H new ATOM 0 HG21 ILE X 34 6.909 1.577 -8.355 1.00 0.00 H new ATOM 0 HG22 ILE X 34 6.010 1.942 -6.863 1.00 0.00 H new ATOM 0 HG23 ILE X 34 5.153 1.859 -8.420 1.00 0.00 H new ATOM 0 HD11 ILE X 34 7.732 3.488 -11.327 1.00 0.00 H new ATOM 0 HD12 ILE X 34 8.594 3.530 -9.771 1.00 0.00 H new ATOM 0 HD13 ILE X 34 7.544 2.149 -10.169 1.00 0.00 H new ATOM 476 N CYS X 35 4.061 3.340 -5.719 1.00 0.00 N ATOM 477 CA CYS X 35 3.842 2.895 -4.345 1.00 0.00 C ATOM 478 C CYS X 35 4.898 1.843 -4.002 1.00 0.00 C ATOM 479 O CYS X 35 4.648 0.641 -4.107 1.00 0.00 O ATOM 480 CB CYS X 35 2.436 2.286 -4.199 1.00 0.00 C ATOM 481 SG CYS X 35 1.984 1.803 -2.499 1.00 0.00 S ATOM 0 H CYS X 35 3.386 2.967 -6.387 1.00 0.00 H new ATOM 0 HA CYS X 35 3.922 3.745 -3.667 1.00 0.00 H new ATOM 0 HB2 CYS X 35 1.704 3.006 -4.564 1.00 0.00 H new ATOM 0 HB3 CYS X 35 2.367 1.408 -4.842 1.00 0.00 H new ATOM 486 N HIS X 36 6.089 2.295 -3.631 1.00 0.00 N ATOM 487 CA HIS X 36 7.179 1.384 -3.310 1.00 0.00 C ATOM 488 C HIS X 36 6.935 0.695 -1.982 1.00 0.00 C ATOM 489 O HIS X 36 6.710 1.338 -0.962 1.00 0.00 O ATOM 490 CB HIS X 36 8.517 2.115 -3.284 1.00 0.00 C ATOM 491 CG HIS X 36 8.940 2.630 -4.621 1.00 0.00 C ATOM 492 ND1 HIS X 36 9.104 1.825 -5.726 1.00 0.00 N ATOM 493 CD2 HIS X 36 9.238 3.879 -5.025 1.00 0.00 C ATOM 494 CE1 HIS X 36 9.487 2.561 -6.749 1.00 0.00 C ATOM 495 NE2 HIS X 36 9.577 3.814 -6.352 1.00 0.00 N ATOM 0 H HIS X 36 6.324 3.284 -3.545 1.00 0.00 H new ATOM 0 HA HIS X 36 7.216 0.627 -4.093 1.00 0.00 H new ATOM 0 HB2 HIS X 36 8.453 2.949 -2.586 1.00 0.00 H new ATOM 0 HB3 HIS X 36 9.284 1.440 -2.904 1.00 0.00 H new ATOM 0 HD2 HIS X 36 9.214 4.770 -4.415 1.00 0.00 H new ATOM 0 HE1 HIS X 36 9.693 2.198 -7.745 1.00 0.00 H new ATOM 0 HE2 HIS X 36 9.853 4.604 -6.935 1.00 0.00 H new ATOM 504 N CYS X 37 6.974 -0.615 -2.012 1.00 0.00 N ATOM 505 CA CYS X 37 6.746 -1.414 -0.829 1.00 0.00 C ATOM 506 C CYS X 37 8.060 -1.798 -0.166 1.00 0.00 C ATOM 507 O CYS X 37 9.083 -1.947 -0.837 1.00 0.00 O ATOM 508 CB CYS X 37 5.949 -2.649 -1.213 1.00 0.00 C ATOM 509 SG CYS X 37 4.330 -2.260 -1.938 1.00 0.00 S ATOM 0 H CYS X 37 7.164 -1.158 -2.854 1.00 0.00 H new ATOM 0 HA CYS X 37 6.179 -0.829 -0.105 1.00 0.00 H new ATOM 0 HB2 CYS X 37 6.526 -3.239 -1.925 1.00 0.00 H new ATOM 0 HB3 CYS X 37 5.804 -3.269 -0.329 1.00 0.00 H new ATOM 514 N ARG X 38 8.031 -1.945 1.149 1.00 0.00 N ATOM 515 CA ARG X 38 9.221 -2.302 1.904 1.00 0.00 C ATOM 516 C ARG X 38 8.930 -3.456 2.861 1.00 0.00 C ATOM 517 O ARG X 38 7.869 -3.491 3.490 1.00 0.00 O ATOM 518 CB ARG X 38 9.731 -1.086 2.684 1.00 0.00 C ATOM 519 CG ARG X 38 8.724 -0.543 3.682 1.00 0.00 C ATOM 520 CD ARG X 38 9.260 0.664 4.432 1.00 0.00 C ATOM 521 NE ARG X 38 8.326 1.119 5.461 1.00 0.00 N ATOM 522 CZ ARG X 38 8.047 0.438 6.576 1.00 0.00 C ATOM 523 NH1 ARG X 38 8.722 -0.666 6.874 1.00 0.00 N ATOM 524 NH2 ARG X 38 7.111 0.880 7.404 1.00 0.00 N ATOM 0 H ARG X 38 7.193 -1.822 1.717 1.00 0.00 H new ATOM 0 HA ARG X 38 9.990 -2.625 1.203 1.00 0.00 H new ATOM 0 HB2 ARG X 38 10.644 -1.360 3.213 1.00 0.00 H new ATOM 0 HB3 ARG X 38 9.995 -0.297 1.980 1.00 0.00 H new ATOM 0 HG2 ARG X 38 7.808 -0.268 3.159 1.00 0.00 H new ATOM 0 HG3 ARG X 38 8.462 -1.325 4.394 1.00 0.00 H new ATOM 0 HD2 ARG X 38 10.215 0.412 4.893 1.00 0.00 H new ATOM 0 HD3 ARG X 38 9.450 1.475 3.729 1.00 0.00 H new ATOM 0 HE ARG X 38 7.857 2.014 5.318 1.00 0.00 H new ATOM 0 HH11 ARG X 38 9.458 -0.998 6.250 1.00 0.00 H new ATOM 0 HH12 ARG X 38 8.505 -1.182 7.727 1.00 0.00 H new ATOM 0 HH21 ARG X 38 6.605 1.739 7.190 1.00 0.00 H new ATOM 0 HH22 ARG X 38 6.897 0.361 8.256 1.00 0.00 H new ATOM 538 N ASP X 39 9.884 -4.384 2.961 1.00 0.00 N ATOM 539 CA ASP X 39 9.774 -5.555 3.841 1.00 0.00 C ATOM 540 C ASP X 39 8.545 -6.401 3.526 1.00 0.00 C ATOM 541 O ASP X 39 7.463 -6.171 4.064 1.00 0.00 O ATOM 542 CB ASP X 39 9.749 -5.135 5.316 1.00 0.00 C ATOM 543 CG ASP X 39 11.098 -4.662 5.822 1.00 0.00 C ATOM 544 OD1 ASP X 39 12.092 -4.744 5.070 1.00 0.00 O ATOM 545 OD2 ASP X 39 11.175 -4.205 6.982 1.00 0.00 O ATOM 0 H ASP X 39 10.757 -4.347 2.434 1.00 0.00 H new ATOM 0 HA ASP X 39 10.658 -6.166 3.657 1.00 0.00 H new ATOM 0 HB2 ASP X 39 9.018 -4.337 5.448 1.00 0.00 H new ATOM 0 HB3 ASP X 39 9.415 -5.977 5.922 1.00 0.00 H new ATOM 550 N LYS X 40 8.718 -7.396 2.670 1.00 0.00 N ATOM 551 CA LYS X 40 7.617 -8.284 2.314 1.00 0.00 C ATOM 552 C LYS X 40 7.647 -9.536 3.180 1.00 0.00 C ATOM 553 O LYS X 40 8.416 -9.627 4.139 1.00 0.00 O ATOM 554 CB LYS X 40 7.637 -8.668 0.819 1.00 0.00 C ATOM 555 CG LYS X 40 8.756 -9.619 0.404 1.00 0.00 C ATOM 556 CD LYS X 40 10.112 -8.985 0.601 1.00 0.00 C ATOM 557 CE LYS X 40 11.247 -9.923 0.225 1.00 0.00 C ATOM 558 NZ LYS X 40 12.572 -9.252 0.315 1.00 0.00 N ATOM 0 H LYS X 40 9.603 -7.610 2.210 1.00 0.00 H new ATOM 0 HA LYS X 40 6.690 -7.740 2.497 1.00 0.00 H new ATOM 0 HB2 LYS X 40 6.681 -9.126 0.566 1.00 0.00 H new ATOM 0 HB3 LYS X 40 7.720 -7.756 0.228 1.00 0.00 H new ATOM 0 HG2 LYS X 40 8.692 -10.537 0.989 1.00 0.00 H new ATOM 0 HG3 LYS X 40 8.631 -9.898 -0.642 1.00 0.00 H new ATOM 0 HD2 LYS X 40 10.178 -8.079 -0.001 1.00 0.00 H new ATOM 0 HD3 LYS X 40 10.222 -8.684 1.643 1.00 0.00 H new ATOM 0 HE2 LYS X 40 11.234 -10.791 0.884 1.00 0.00 H new ATOM 0 HE3 LYS X 40 11.094 -10.290 -0.790 1.00 0.00 H new ATOM 0 HZ1 LYS X 40 13.320 -9.924 0.051 1.00 0.00 H new ATOM 0 HZ2 LYS X 40 12.594 -8.438 -0.332 1.00 0.00 H new ATOM 0 HZ3 LYS X 40 12.729 -8.924 1.289 1.00 0.00 H new ATOM 572 N PHE X 41 6.813 -10.491 2.826 1.00 0.00 N ATOM 573 CA PHE X 41 6.711 -11.747 3.539 1.00 0.00 C ATOM 574 C PHE X 41 5.959 -12.764 2.694 1.00 0.00 C ATOM 575 O PHE X 41 5.968 -13.966 3.043 1.00 0.00 O ATOM 576 CB PHE X 41 6.016 -11.534 4.888 1.00 0.00 C ATOM 577 CG PHE X 41 4.695 -10.804 4.824 1.00 0.00 C ATOM 578 CD1 PHE X 41 3.599 -11.351 4.173 1.00 0.00 C ATOM 579 CD2 PHE X 41 4.555 -9.566 5.429 1.00 0.00 C ATOM 580 CE1 PHE X 41 2.394 -10.678 4.127 1.00 0.00 C ATOM 581 CE2 PHE X 41 3.351 -8.888 5.385 1.00 0.00 C ATOM 582 CZ PHE X 41 2.270 -9.445 4.733 1.00 0.00 C ATOM 583 OXT PHE X 41 5.360 -12.352 1.677 1.00 0.00 O ATOM 0 H PHE X 41 6.181 -10.417 2.029 1.00 0.00 H new ATOM 0 HA PHE X 41 7.712 -12.133 3.730 1.00 0.00 H new ATOM 0 HB2 PHE X 41 5.853 -12.507 5.352 1.00 0.00 H new ATOM 0 HB3 PHE X 41 6.689 -10.978 5.541 1.00 0.00 H new ATOM 0 HD1 PHE X 41 3.689 -12.316 3.696 1.00 0.00 H new ATOM 0 HD2 PHE X 41 5.397 -9.125 5.942 1.00 0.00 H new ATOM 0 HE1 PHE X 41 1.549 -11.117 3.617 1.00 0.00 H new ATOM 0 HE2 PHE X 41 3.257 -7.923 5.861 1.00 0.00 H new ATOM 0 HZ PHE X 41 1.329 -8.917 4.697 1.00 0.00 H new