USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 183 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= -0.103 X(o=-0.1,f=-0.0097) USER MOD Single : X 25 TYR OH : rot 180:sc= 0 USER MOD Single : X 29 TYR OH : rot 30:sc= 0.0124 USER MOD Single : X 30 CYS SG : rot 28:sc= 0.145 USER MOD Single : X 31 ASN : amide:sc= -2.66! C(o=-2.7!,f=-15!) USER MOD Single : X 32 SER OG : rot 180:sc= 0 USER MOD Single : X 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 40 ASN : amide:sc= 0 X(o=0,f=-0.023) USER MOD ----------------------------------------------------------------- ATOM 187 N CYS X 16 1.863 -3.379 2.117 1.00 0.00 N ATOM 188 CA CYS X 16 0.763 -3.643 1.184 1.00 0.00 C ATOM 189 C CYS X 16 0.996 -4.911 0.362 1.00 0.00 C ATOM 190 O CYS X 16 0.051 -5.627 0.029 1.00 0.00 O ATOM 191 CB CYS X 16 0.572 -2.440 0.253 1.00 0.00 C ATOM 192 SG CYS X 16 -0.851 -2.563 -0.885 1.00 0.00 S ATOM 0 HA CYS X 16 -0.140 -3.800 1.774 1.00 0.00 H new ATOM 0 HB2 CYS X 16 0.455 -1.544 0.862 1.00 0.00 H new ATOM 0 HB3 CYS X 16 1.479 -2.308 -0.337 1.00 0.00 H new ATOM 197 N ALA X 17 2.247 -5.194 0.026 1.00 0.00 N ATOM 198 CA ALA X 17 2.546 -6.376 -0.758 1.00 0.00 C ATOM 199 C ALA X 17 3.552 -7.294 -0.070 1.00 0.00 C ATOM 200 O ALA X 17 3.238 -8.439 0.235 1.00 0.00 O ATOM 201 CB ALA X 17 3.056 -5.974 -2.132 1.00 0.00 C ATOM 0 H ALA X 17 3.057 -4.629 0.281 1.00 0.00 H new ATOM 0 HA ALA X 17 1.618 -6.939 -0.861 1.00 0.00 H new ATOM 0 HB1 ALA X 17 3.278 -6.869 -2.714 1.00 0.00 H new ATOM 0 HB2 ALA X 17 2.294 -5.387 -2.645 1.00 0.00 H new ATOM 0 HB3 ALA X 17 3.962 -5.378 -2.024 1.00 0.00 H new ATOM 207 N ALA X 18 4.765 -6.802 0.144 1.00 0.00 N ATOM 208 CA ALA X 18 5.831 -7.603 0.747 1.00 0.00 C ATOM 209 C ALA X 18 5.464 -8.206 2.100 1.00 0.00 C ATOM 210 O ALA X 18 5.612 -9.414 2.304 1.00 0.00 O ATOM 211 CB ALA X 18 7.095 -6.773 0.873 1.00 0.00 C ATOM 0 H ALA X 18 5.040 -5.848 -0.091 1.00 0.00 H new ATOM 0 HA ALA X 18 5.995 -8.446 0.075 1.00 0.00 H new ATOM 0 HB1 ALA X 18 7.883 -7.377 1.323 1.00 0.00 H new ATOM 0 HB2 ALA X 18 7.412 -6.440 -0.115 1.00 0.00 H new ATOM 0 HB3 ALA X 18 6.899 -5.905 1.502 1.00 0.00 H new ATOM 217 N HIS X 19 5.021 -7.377 3.033 1.00 0.00 N ATOM 218 CA HIS X 19 4.684 -7.866 4.366 1.00 0.00 C ATOM 219 C HIS X 19 3.434 -8.745 4.340 1.00 0.00 C ATOM 220 O HIS X 19 3.387 -9.780 5.002 1.00 0.00 O ATOM 221 CB HIS X 19 4.493 -6.703 5.343 1.00 0.00 C ATOM 222 CG HIS X 19 4.724 -7.077 6.778 1.00 0.00 C ATOM 223 ND1 HIS X 19 4.529 -6.205 7.828 1.00 0.00 N ATOM 224 CD2 HIS X 19 5.157 -8.235 7.335 1.00 0.00 C ATOM 225 CE1 HIS X 19 4.833 -6.808 8.963 1.00 0.00 C ATOM 226 NE2 HIS X 19 5.216 -8.039 8.692 1.00 0.00 N ATOM 0 H HIS X 19 4.887 -6.375 2.897 1.00 0.00 H new ATOM 0 HA HIS X 19 5.520 -8.476 4.709 1.00 0.00 H new ATOM 0 HB2 HIS X 19 5.175 -5.897 5.072 1.00 0.00 H new ATOM 0 HB3 HIS X 19 3.481 -6.313 5.237 1.00 0.00 H new ATOM 0 HD2 HIS X 19 5.409 -9.144 6.808 1.00 0.00 H new ATOM 0 HE1 HIS X 19 4.777 -6.367 9.947 1.00 0.00 H new ATOM 0 HE2 HIS X 19 5.509 -8.734 9.379 1.00 0.00 H new ATOM 235 N CYS X 20 2.423 -8.327 3.591 1.00 0.00 N ATOM 236 CA CYS X 20 1.176 -9.080 3.506 1.00 0.00 C ATOM 237 C CYS X 20 1.369 -10.449 2.853 1.00 0.00 C ATOM 238 O CYS X 20 0.814 -11.439 3.327 1.00 0.00 O ATOM 239 CB CYS X 20 0.116 -8.271 2.767 1.00 0.00 C ATOM 240 SG CYS X 20 -0.507 -6.861 3.734 1.00 0.00 S ATOM 0 H CYS X 20 2.440 -7.473 3.034 1.00 0.00 H new ATOM 0 HA CYS X 20 0.835 -9.261 4.525 1.00 0.00 H new ATOM 0 HB2 CYS X 20 0.535 -7.905 1.830 1.00 0.00 H new ATOM 0 HB3 CYS X 20 -0.718 -8.924 2.510 1.00 0.00 H new ATOM 245 N ILE X 21 2.163 -10.512 1.788 1.00 0.00 N ATOM 246 CA ILE X 21 2.421 -11.778 1.108 1.00 0.00 C ATOM 247 C ILE X 21 3.041 -12.781 2.078 1.00 0.00 C ATOM 248 O ILE X 21 2.674 -13.960 2.097 1.00 0.00 O ATOM 249 CB ILE X 21 3.341 -11.590 -0.124 1.00 0.00 C ATOM 250 CG1 ILE X 21 2.568 -10.912 -1.257 1.00 0.00 C ATOM 251 CG2 ILE X 21 3.908 -12.923 -0.596 1.00 0.00 C ATOM 252 CD1 ILE X 21 3.428 -10.559 -2.452 1.00 0.00 C ATOM 0 H ILE X 21 2.637 -9.707 1.379 1.00 0.00 H new ATOM 0 HA ILE X 21 1.465 -12.163 0.753 1.00 0.00 H new ATOM 0 HB ILE X 21 4.176 -10.954 0.169 1.00 0.00 H new ATOM 0 HG12 ILE X 21 1.763 -11.571 -1.582 1.00 0.00 H new ATOM 0 HG13 ILE X 21 2.102 -10.004 -0.875 1.00 0.00 H new ATOM 0 HG21 ILE X 21 4.550 -12.759 -1.462 1.00 0.00 H new ATOM 0 HG22 ILE X 21 4.490 -13.375 0.207 1.00 0.00 H new ATOM 0 HG23 ILE X 21 3.090 -13.589 -0.871 1.00 0.00 H new ATOM 0 HD11 ILE X 21 2.813 -10.082 -3.215 1.00 0.00 H new ATOM 0 HD12 ILE X 21 4.218 -9.874 -2.142 1.00 0.00 H new ATOM 0 HD13 ILE X 21 3.874 -11.466 -2.860 1.00 0.00 H new ATOM 264 N ALA X 22 3.964 -12.292 2.898 1.00 0.00 N ATOM 265 CA ALA X 22 4.631 -13.119 3.892 1.00 0.00 C ATOM 266 C ALA X 22 3.647 -13.593 4.961 1.00 0.00 C ATOM 267 O ALA X 22 3.770 -14.696 5.486 1.00 0.00 O ATOM 268 CB ALA X 22 5.780 -12.355 4.528 1.00 0.00 C ATOM 0 H ALA X 22 4.268 -11.318 2.892 1.00 0.00 H new ATOM 0 HA ALA X 22 5.031 -13.999 3.389 1.00 0.00 H new ATOM 0 HB1 ALA X 22 6.270 -12.986 5.270 1.00 0.00 H new ATOM 0 HB2 ALA X 22 6.499 -12.073 3.759 1.00 0.00 H new ATOM 0 HB3 ALA X 22 5.396 -11.457 5.012 1.00 0.00 H new ATOM 274 N ARG X 23 2.670 -12.749 5.282 1.00 0.00 N ATOM 275 CA ARG X 23 1.667 -13.078 6.294 1.00 0.00 C ATOM 276 C ARG X 23 0.547 -13.963 5.738 1.00 0.00 C ATOM 277 O ARG X 23 -0.594 -13.896 6.200 1.00 0.00 O ATOM 278 CB ARG X 23 1.081 -11.802 6.899 1.00 0.00 C ATOM 279 CG ARG X 23 2.075 -11.023 7.741 1.00 0.00 C ATOM 280 CD ARG X 23 1.414 -9.854 8.456 1.00 0.00 C ATOM 281 NE ARG X 23 0.287 -10.284 9.287 1.00 0.00 N ATOM 282 CZ ARG X 23 0.396 -11.046 10.381 1.00 0.00 C ATOM 283 NH1 ARG X 23 1.588 -11.359 10.879 1.00 0.00 N ATOM 284 NH2 ARG X 23 -0.700 -11.463 11.000 1.00 0.00 N ATOM 0 H ARG X 23 2.550 -11.830 4.856 1.00 0.00 H new ATOM 0 HA ARG X 23 2.173 -13.648 7.073 1.00 0.00 H new ATOM 0 HB2 ARG X 23 0.716 -11.162 6.096 1.00 0.00 H new ATOM 0 HB3 ARG X 23 0.220 -12.063 7.515 1.00 0.00 H new ATOM 0 HG2 ARG X 23 2.530 -11.688 8.475 1.00 0.00 H new ATOM 0 HG3 ARG X 23 2.879 -10.653 7.105 1.00 0.00 H new ATOM 0 HD2 ARG X 23 2.151 -9.347 9.079 1.00 0.00 H new ATOM 0 HD3 ARG X 23 1.066 -9.129 7.720 1.00 0.00 H new ATOM 0 HE ARG X 23 -0.647 -9.981 9.012 1.00 0.00 H new ATOM 0 HH11 ARG X 23 2.436 -11.017 10.426 1.00 0.00 H new ATOM 0 HH12 ARG X 23 1.655 -11.941 11.714 1.00 0.00 H new ATOM 0 HH21 ARG X 23 -1.619 -11.202 10.641 1.00 0.00 H new ATOM 0 HH22 ARG X 23 -0.624 -12.044 11.835 1.00 0.00 H new ATOM 298 N ARG X 24 0.899 -14.812 4.778 1.00 0.00 N ATOM 299 CA ARG X 24 -0.036 -15.756 4.162 1.00 0.00 C ATOM 300 C ARG X 24 -1.215 -15.074 3.464 1.00 0.00 C ATOM 301 O ARG X 24 -2.365 -15.489 3.618 1.00 0.00 O ATOM 302 CB ARG X 24 -0.543 -16.762 5.200 1.00 0.00 C ATOM 303 CG ARG X 24 0.554 -17.649 5.765 1.00 0.00 C ATOM 304 CD ARG X 24 0.025 -18.604 6.820 1.00 0.00 C ATOM 305 NE ARG X 24 -0.981 -19.522 6.289 1.00 0.00 N ATOM 306 CZ ARG X 24 -1.503 -20.535 6.980 1.00 0.00 C ATOM 307 NH1 ARG X 24 -1.094 -20.777 8.220 1.00 0.00 N ATOM 308 NH2 ARG X 24 -2.430 -21.310 6.424 1.00 0.00 N ATOM 0 H ARG X 24 1.845 -14.867 4.401 1.00 0.00 H new ATOM 0 HA ARG X 24 0.523 -16.280 3.386 1.00 0.00 H new ATOM 0 HB2 ARG X 24 -1.020 -16.221 6.017 1.00 0.00 H new ATOM 0 HB3 ARG X 24 -1.309 -17.389 4.744 1.00 0.00 H new ATOM 0 HG2 ARG X 24 1.012 -18.219 4.957 1.00 0.00 H new ATOM 0 HG3 ARG X 24 1.336 -17.026 6.199 1.00 0.00 H new ATOM 0 HD2 ARG X 24 0.854 -19.178 7.234 1.00 0.00 H new ATOM 0 HD3 ARG X 24 -0.407 -18.031 7.640 1.00 0.00 H new ATOM 0 HE ARG X 24 -1.303 -19.379 5.332 1.00 0.00 H new ATOM 0 HH11 ARG X 24 -0.379 -20.187 8.645 1.00 0.00 H new ATOM 0 HH12 ARG X 24 -1.495 -21.553 8.747 1.00 0.00 H new ATOM 0 HH21 ARG X 24 -2.741 -21.129 5.470 1.00 0.00 H new ATOM 0 HH22 ARG X 24 -2.830 -22.086 6.952 1.00 0.00 H new ATOM 322 N TYR X 25 -0.921 -14.061 2.661 1.00 0.00 N ATOM 323 CA TYR X 25 -1.944 -13.357 1.890 1.00 0.00 C ATOM 324 C TYR X 25 -1.480 -13.273 0.443 1.00 0.00 C ATOM 325 O TYR X 25 -0.281 -13.159 0.195 1.00 0.00 O ATOM 326 CB TYR X 25 -2.215 -11.944 2.432 1.00 0.00 C ATOM 327 CG TYR X 25 -2.765 -11.906 3.841 1.00 0.00 C ATOM 328 CD1 TYR X 25 -4.021 -12.417 4.130 1.00 0.00 C ATOM 329 CD2 TYR X 25 -2.032 -11.343 4.879 1.00 0.00 C ATOM 330 CE1 TYR X 25 -4.533 -12.374 5.411 1.00 0.00 C ATOM 331 CE2 TYR X 25 -2.536 -11.297 6.164 1.00 0.00 C ATOM 332 CZ TYR X 25 -3.787 -11.815 6.424 1.00 0.00 C ATOM 333 OH TYR X 25 -4.293 -11.776 7.703 1.00 0.00 O ATOM 0 H TYR X 25 0.025 -13.704 2.524 1.00 0.00 H new ATOM 0 HA TYR X 25 -2.878 -13.913 1.970 1.00 0.00 H new ATOM 0 HB2 TYR X 25 -1.287 -11.373 2.403 1.00 0.00 H new ATOM 0 HB3 TYR X 25 -2.919 -11.443 1.767 1.00 0.00 H new ATOM 0 HD1 TYR X 25 -4.609 -12.857 3.338 1.00 0.00 H new ATOM 0 HD2 TYR X 25 -1.053 -10.935 4.677 1.00 0.00 H new ATOM 0 HE1 TYR X 25 -5.514 -12.777 5.618 1.00 0.00 H new ATOM 0 HE2 TYR X 25 -1.954 -10.858 6.960 1.00 0.00 H new ATOM 0 HH TYR X 25 -3.642 -11.351 8.299 1.00 0.00 H new ATOM 343 N ARG X 26 -2.405 -13.350 -0.511 1.00 0.00 N ATOM 344 CA ARG X 26 -2.022 -13.291 -1.923 1.00 0.00 C ATOM 345 C ARG X 26 -1.439 -11.917 -2.251 1.00 0.00 C ATOM 346 O ARG X 26 -0.576 -11.784 -3.120 1.00 0.00 O ATOM 347 CB ARG X 26 -3.201 -13.617 -2.861 1.00 0.00 C ATOM 348 CG ARG X 26 -4.076 -12.423 -3.224 1.00 0.00 C ATOM 349 CD ARG X 26 -5.293 -12.314 -2.322 1.00 0.00 C ATOM 350 NE ARG X 26 -6.315 -13.308 -2.646 1.00 0.00 N ATOM 351 CZ ARG X 26 -7.082 -13.263 -3.736 1.00 0.00 C ATOM 352 NH1 ARG X 26 -7.009 -12.229 -4.567 1.00 0.00 N ATOM 353 NH2 ARG X 26 -7.950 -14.234 -3.981 1.00 0.00 N ATOM 0 H ARG X 26 -3.405 -13.451 -0.340 1.00 0.00 H new ATOM 0 HA ARG X 26 -1.262 -14.054 -2.089 1.00 0.00 H new ATOM 0 HB2 ARG X 26 -2.807 -14.054 -3.779 1.00 0.00 H new ATOM 0 HB3 ARG X 26 -3.824 -14.376 -2.388 1.00 0.00 H new ATOM 0 HG2 ARG X 26 -3.488 -11.508 -3.152 1.00 0.00 H new ATOM 0 HG3 ARG X 26 -4.400 -12.513 -4.261 1.00 0.00 H new ATOM 0 HD2 ARG X 26 -4.985 -12.438 -1.284 1.00 0.00 H new ATOM 0 HD3 ARG X 26 -5.720 -11.315 -2.411 1.00 0.00 H new ATOM 0 HE ARG X 26 -6.450 -14.084 -1.998 1.00 0.00 H new ATOM 0 HH11 ARG X 26 -6.364 -11.463 -4.373 1.00 0.00 H new ATOM 0 HH12 ARG X 26 -7.598 -12.201 -5.399 1.00 0.00 H new ATOM 0 HH21 ARG X 26 -8.033 -15.019 -3.335 1.00 0.00 H new ATOM 0 HH22 ARG X 26 -8.535 -14.196 -4.816 1.00 0.00 H new ATOM 367 N GLY X 27 -1.918 -10.905 -1.540 1.00 0.00 N ATOM 368 CA GLY X 27 -1.444 -9.556 -1.745 1.00 0.00 C ATOM 369 C GLY X 27 -2.306 -8.548 -1.019 1.00 0.00 C ATOM 370 O GLY X 27 -2.831 -8.836 0.059 1.00 0.00 O ATOM 0 H GLY X 27 -2.633 -10.999 -0.819 1.00 0.00 H new ATOM 0 HA2 GLY X 27 -0.415 -9.474 -1.396 1.00 0.00 H new ATOM 0 HA3 GLY X 27 -1.438 -9.330 -2.811 1.00 0.00 H new ATOM 374 N GLY X 28 -2.463 -7.379 -1.614 1.00 0.00 N ATOM 375 CA GLY X 28 -3.272 -6.341 -1.017 1.00 0.00 C ATOM 376 C GLY X 28 -3.711 -5.316 -2.037 1.00 0.00 C ATOM 377 O GLY X 28 -2.954 -4.966 -2.945 1.00 0.00 O ATOM 0 H GLY X 28 -2.041 -7.129 -2.508 1.00 0.00 H new ATOM 0 HA2 GLY X 28 -4.150 -6.788 -0.549 1.00 0.00 H new ATOM 0 HA3 GLY X 28 -2.706 -5.848 -0.227 1.00 0.00 H new ATOM 381 N TYR X 29 -4.935 -4.841 -1.901 1.00 0.00 N ATOM 382 CA TYR X 29 -5.474 -3.853 -2.819 1.00 0.00 C ATOM 383 C TYR X 29 -5.599 -2.511 -2.114 1.00 0.00 C ATOM 384 O TYR X 29 -5.983 -2.450 -0.947 1.00 0.00 O ATOM 385 CB TYR X 29 -6.836 -4.307 -3.363 1.00 0.00 C ATOM 386 CG TYR X 29 -7.888 -4.517 -2.294 1.00 0.00 C ATOM 387 CD1 TYR X 29 -8.711 -3.474 -1.881 1.00 0.00 C ATOM 388 CD2 TYR X 29 -8.058 -5.759 -1.700 1.00 0.00 C ATOM 389 CE1 TYR X 29 -9.669 -3.666 -0.906 1.00 0.00 C ATOM 390 CE2 TYR X 29 -9.013 -5.956 -0.724 1.00 0.00 C ATOM 391 CZ TYR X 29 -9.815 -4.909 -0.330 1.00 0.00 C ATOM 392 OH TYR X 29 -10.765 -5.108 0.647 1.00 0.00 O ATOM 0 H TYR X 29 -5.577 -5.124 -1.161 1.00 0.00 H new ATOM 0 HA TYR X 29 -4.793 -3.746 -3.663 1.00 0.00 H new ATOM 0 HB2 TYR X 29 -7.198 -3.564 -4.073 1.00 0.00 H new ATOM 0 HB3 TYR X 29 -6.703 -5.237 -3.915 1.00 0.00 H new ATOM 0 HD1 TYR X 29 -8.598 -2.498 -2.331 1.00 0.00 H new ATOM 0 HD2 TYR X 29 -7.433 -6.585 -2.006 1.00 0.00 H new ATOM 0 HE1 TYR X 29 -10.301 -2.846 -0.596 1.00 0.00 H new ATOM 0 HE2 TYR X 29 -9.131 -6.929 -0.270 1.00 0.00 H new ATOM 0 HH TYR X 29 -11.520 -4.502 0.497 1.00 0.00 H new ATOM 402 N CYS X 30 -5.272 -1.439 -2.807 1.00 0.00 N ATOM 403 CA CYS X 30 -5.362 -0.119 -2.213 1.00 0.00 C ATOM 404 C CYS X 30 -6.824 0.256 -1.995 1.00 0.00 C ATOM 405 O CYS X 30 -7.644 0.177 -2.906 1.00 0.00 O ATOM 406 CB CYS X 30 -4.663 0.917 -3.090 1.00 0.00 C ATOM 407 SG CYS X 30 -5.350 1.063 -4.767 1.00 0.00 S ATOM 0 H CYS X 30 -4.944 -1.454 -3.773 1.00 0.00 H new ATOM 0 HA CYS X 30 -4.858 -0.135 -1.247 1.00 0.00 H new ATOM 0 HB2 CYS X 30 -4.721 1.889 -2.600 1.00 0.00 H new ATOM 0 HB3 CYS X 30 -3.606 0.660 -3.164 1.00 0.00 H new ATOM 0 HG CYS X 30 -6.608 0.737 -4.750 1.00 0.00 H new ATOM 412 N ASN X 31 -7.150 0.645 -0.776 1.00 0.00 N ATOM 413 CA ASN X 31 -8.517 1.017 -0.422 1.00 0.00 C ATOM 414 C ASN X 31 -8.756 2.506 -0.665 1.00 0.00 C ATOM 415 O ASN X 31 -9.495 3.159 0.073 1.00 0.00 O ATOM 416 CB ASN X 31 -8.789 0.657 1.042 1.00 0.00 C ATOM 417 CG ASN X 31 -7.981 1.498 2.014 1.00 0.00 C ATOM 418 OD1 ASN X 31 -6.904 1.999 1.677 1.00 0.00 O ATOM 419 ND2 ASN X 31 -8.470 1.611 3.237 1.00 0.00 N ATOM 0 H ASN X 31 -6.485 0.713 -0.006 1.00 0.00 H new ATOM 0 HA ASN X 31 -9.207 0.461 -1.057 1.00 0.00 H new ATOM 0 HB2 ASN X 31 -9.851 0.786 1.252 1.00 0.00 H new ATOM 0 HB3 ASN X 31 -8.559 -0.396 1.201 1.00 0.00 H new ATOM 0 HD21 ASN X 31 -7.953 2.129 3.947 1.00 0.00 H new ATOM 0 HD22 ASN X 31 -9.365 1.180 3.470 1.00 0.00 H new ATOM 426 N SER X 32 -8.127 3.020 -1.719 1.00 0.00 N ATOM 427 CA SER X 32 -8.238 4.421 -2.130 1.00 0.00 C ATOM 428 C SER X 32 -7.563 5.391 -1.154 1.00 0.00 C ATOM 429 O SER X 32 -6.821 6.274 -1.578 1.00 0.00 O ATOM 430 CB SER X 32 -9.706 4.811 -2.346 1.00 0.00 C ATOM 431 OG SER X 32 -9.827 6.120 -2.881 1.00 0.00 O ATOM 0 H SER X 32 -7.516 2.468 -2.322 1.00 0.00 H new ATOM 0 HA SER X 32 -7.702 4.506 -3.075 1.00 0.00 H new ATOM 0 HB2 SER X 32 -10.177 4.097 -3.021 1.00 0.00 H new ATOM 0 HB3 SER X 32 -10.241 4.754 -1.398 1.00 0.00 H new ATOM 0 HG SER X 32 -10.775 6.335 -3.007 1.00 0.00 H new ATOM 437 N LYS X 33 -7.813 5.237 0.144 1.00 0.00 N ATOM 438 CA LYS X 33 -7.222 6.119 1.154 1.00 0.00 C ATOM 439 C LYS X 33 -5.738 5.811 1.379 1.00 0.00 C ATOM 440 O LYS X 33 -5.185 6.125 2.431 1.00 0.00 O ATOM 441 CB LYS X 33 -7.978 6.004 2.484 1.00 0.00 C ATOM 442 CG LYS X 33 -9.323 6.720 2.509 1.00 0.00 C ATOM 443 CD LYS X 33 -10.386 5.981 1.708 1.00 0.00 C ATOM 444 CE LYS X 33 -11.712 6.726 1.737 1.00 0.00 C ATOM 445 NZ LYS X 33 -12.777 6.014 0.981 1.00 0.00 N ATOM 0 H LYS X 33 -8.420 4.511 0.524 1.00 0.00 H new ATOM 0 HA LYS X 33 -7.306 7.138 0.777 1.00 0.00 H new ATOM 0 HB2 LYS X 33 -8.138 4.949 2.707 1.00 0.00 H new ATOM 0 HB3 LYS X 33 -7.351 6.406 3.280 1.00 0.00 H new ATOM 0 HG2 LYS X 33 -9.657 6.825 3.541 1.00 0.00 H new ATOM 0 HG3 LYS X 33 -9.204 7.727 2.108 1.00 0.00 H new ATOM 0 HD2 LYS X 33 -10.053 5.865 0.677 1.00 0.00 H new ATOM 0 HD3 LYS X 33 -10.520 4.978 2.114 1.00 0.00 H new ATOM 0 HE2 LYS X 33 -12.030 6.857 2.771 1.00 0.00 H new ATOM 0 HE3 LYS X 33 -11.576 7.722 1.317 1.00 0.00 H new ATOM 0 HZ1 LYS X 33 -13.661 6.560 1.029 1.00 0.00 H new ATOM 0 HZ2 LYS X 33 -12.488 5.911 -0.013 1.00 0.00 H new ATOM 0 HZ3 LYS X 33 -12.928 5.073 1.397 1.00 0.00 H new ATOM 459 N ALA X 34 -5.105 5.209 0.372 1.00 0.00 N ATOM 460 CA ALA X 34 -3.685 4.855 0.411 1.00 0.00 C ATOM 461 C ALA X 34 -3.338 3.999 1.630 1.00 0.00 C ATOM 462 O ALA X 34 -2.196 3.997 2.095 1.00 0.00 O ATOM 463 CB ALA X 34 -2.826 6.110 0.380 1.00 0.00 C ATOM 0 H ALA X 34 -5.566 4.951 -0.500 1.00 0.00 H new ATOM 0 HA ALA X 34 -3.474 4.256 -0.475 1.00 0.00 H new ATOM 0 HB1 ALA X 34 -1.773 5.831 0.410 1.00 0.00 H new ATOM 0 HB2 ALA X 34 -3.028 6.667 -0.535 1.00 0.00 H new ATOM 0 HB3 ALA X 34 -3.061 6.733 1.243 1.00 0.00 H new ATOM 469 N VAL X 35 -4.322 3.270 2.140 1.00 0.00 N ATOM 470 CA VAL X 35 -4.113 2.410 3.296 1.00 0.00 C ATOM 471 C VAL X 35 -3.770 1.000 2.845 1.00 0.00 C ATOM 472 O VAL X 35 -2.908 0.346 3.431 1.00 0.00 O ATOM 473 CB VAL X 35 -5.359 2.363 4.214 1.00 0.00 C ATOM 474 CG1 VAL X 35 -5.101 1.498 5.440 1.00 0.00 C ATOM 475 CG2 VAL X 35 -5.772 3.763 4.632 1.00 0.00 C ATOM 0 H VAL X 35 -5.273 3.257 1.771 1.00 0.00 H new ATOM 0 HA VAL X 35 -3.285 2.831 3.866 1.00 0.00 H new ATOM 0 HB VAL X 35 -6.176 1.916 3.647 1.00 0.00 H new ATOM 0 HG11 VAL X 35 -5.992 1.482 6.068 1.00 0.00 H new ATOM 0 HG12 VAL X 35 -4.861 0.483 5.125 1.00 0.00 H new ATOM 0 HG13 VAL X 35 -4.265 1.909 6.006 1.00 0.00 H new ATOM 0 HG21 VAL X 35 -6.649 3.706 5.276 1.00 0.00 H new ATOM 0 HG22 VAL X 35 -4.954 4.237 5.174 1.00 0.00 H new ATOM 0 HG23 VAL X 35 -6.010 4.352 3.746 1.00 0.00 H new ATOM 485 N CYS X 36 -4.464 0.545 1.798 1.00 0.00 N ATOM 486 CA CYS X 36 -4.272 -0.798 1.245 1.00 0.00 C ATOM 487 C CYS X 36 -4.820 -1.859 2.198 1.00 0.00 C ATOM 488 O CYS X 36 -4.442 -1.929 3.367 1.00 0.00 O ATOM 489 CB CYS X 36 -2.790 -1.075 0.935 1.00 0.00 C ATOM 490 SG CYS X 36 -2.456 -2.767 0.342 1.00 0.00 S ATOM 0 H CYS X 36 -5.172 1.095 1.312 1.00 0.00 H new ATOM 0 HA CYS X 36 -4.826 -0.848 0.308 1.00 0.00 H new ATOM 0 HB2 CYS X 36 -2.448 -0.364 0.183 1.00 0.00 H new ATOM 0 HB3 CYS X 36 -2.202 -0.894 1.835 1.00 0.00 H new ATOM 495 N VAL X 37 -5.716 -2.687 1.688 1.00 0.00 N ATOM 496 CA VAL X 37 -6.315 -3.747 2.477 1.00 0.00 C ATOM 497 C VAL X 37 -5.870 -5.096 1.931 1.00 0.00 C ATOM 498 O VAL X 37 -6.094 -5.408 0.760 1.00 0.00 O ATOM 499 CB VAL X 37 -7.858 -3.661 2.463 1.00 0.00 C ATOM 500 CG1 VAL X 37 -8.472 -4.700 3.383 1.00 0.00 C ATOM 501 CG2 VAL X 37 -8.321 -2.268 2.859 1.00 0.00 C ATOM 0 H VAL X 37 -6.046 -2.644 0.724 1.00 0.00 H new ATOM 0 HA VAL X 37 -5.983 -3.634 3.509 1.00 0.00 H new ATOM 0 HB VAL X 37 -8.194 -3.865 1.446 1.00 0.00 H new ATOM 0 HG11 VAL X 37 -9.558 -4.616 3.353 1.00 0.00 H new ATOM 0 HG12 VAL X 37 -8.176 -5.697 3.055 1.00 0.00 H new ATOM 0 HG13 VAL X 37 -8.123 -4.535 4.402 1.00 0.00 H new ATOM 0 HG21 VAL X 37 -9.410 -2.228 2.843 1.00 0.00 H new ATOM 0 HG22 VAL X 37 -7.964 -2.038 3.863 1.00 0.00 H new ATOM 0 HG23 VAL X 37 -7.921 -1.538 2.155 1.00 0.00 H new ATOM 511 N CYS X 38 -5.213 -5.876 2.767 1.00 0.00 N ATOM 512 CA CYS X 38 -4.712 -7.175 2.357 1.00 0.00 C ATOM 513 C CYS X 38 -5.712 -8.285 2.646 1.00 0.00 C ATOM 514 O CYS X 38 -6.412 -8.273 3.664 1.00 0.00 O ATOM 515 CB CYS X 38 -3.382 -7.460 3.043 1.00 0.00 C ATOM 516 SG CYS X 38 -2.100 -6.225 2.663 1.00 0.00 S ATOM 0 H CYS X 38 -5.013 -5.633 3.737 1.00 0.00 H new ATOM 0 HA CYS X 38 -4.561 -7.150 1.278 1.00 0.00 H new ATOM 0 HB2 CYS X 38 -3.537 -7.494 4.121 1.00 0.00 H new ATOM 0 HB3 CYS X 38 -3.029 -8.446 2.741 1.00 0.00 H new ATOM 521 N ARG X 39 -5.767 -9.245 1.739 1.00 0.00 N ATOM 522 CA ARG X 39 -6.660 -10.383 1.862 1.00 0.00 C ATOM 523 C ARG X 39 -5.987 -11.615 1.277 1.00 0.00 C ATOM 524 O ARG X 39 -5.072 -11.496 0.462 1.00 0.00 O ATOM 525 CB ARG X 39 -7.989 -10.120 1.140 1.00 0.00 C ATOM 526 CG ARG X 39 -7.840 -9.866 -0.354 1.00 0.00 C ATOM 527 CD ARG X 39 -9.180 -9.906 -1.077 1.00 0.00 C ATOM 528 NE ARG X 39 -10.117 -8.902 -0.575 1.00 0.00 N ATOM 529 CZ ARG X 39 -11.309 -8.653 -1.121 1.00 0.00 C ATOM 530 NH1 ARG X 39 -11.724 -9.346 -2.173 1.00 0.00 N ATOM 531 NH2 ARG X 39 -12.084 -7.707 -0.606 1.00 0.00 N ATOM 0 H ARG X 39 -5.193 -9.257 0.896 1.00 0.00 H new ATOM 0 HA ARG X 39 -6.876 -10.546 2.918 1.00 0.00 H new ATOM 0 HB2 ARG X 39 -8.648 -10.976 1.289 1.00 0.00 H new ATOM 0 HB3 ARG X 39 -8.476 -9.259 1.598 1.00 0.00 H new ATOM 0 HG2 ARG X 39 -7.372 -8.894 -0.511 1.00 0.00 H new ATOM 0 HG3 ARG X 39 -7.174 -10.614 -0.784 1.00 0.00 H new ATOM 0 HD2 ARG X 39 -9.019 -9.747 -2.143 1.00 0.00 H new ATOM 0 HD3 ARG X 39 -9.620 -10.897 -0.965 1.00 0.00 H new ATOM 0 HE ARG X 39 -9.843 -8.358 0.243 1.00 0.00 H new ATOM 0 HH11 ARG X 39 -11.131 -10.075 -2.570 1.00 0.00 H new ATOM 0 HH12 ARG X 39 -12.636 -9.150 -2.585 1.00 0.00 H new ATOM 0 HH21 ARG X 39 -11.768 -7.174 0.204 1.00 0.00 H new ATOM 0 HH22 ARG X 39 -12.996 -7.513 -1.020 1.00 0.00 H new ATOM 545 N ASN X 40 -6.429 -12.785 1.694 1.00 0.00 N ATOM 546 CA ASN X 40 -5.864 -14.032 1.200 1.00 0.00 C ATOM 547 C ASN X 40 -6.891 -14.772 0.358 1.00 0.00 C ATOM 548 O ASN X 40 -8.045 -14.902 0.815 1.00 0.00 O ATOM 549 CB ASN X 40 -5.404 -14.915 2.359 1.00 0.00 C ATOM 550 CG ASN X 40 -4.873 -16.252 1.888 1.00 0.00 C ATOM 551 OD1 ASN X 40 -3.951 -16.316 1.072 1.00 0.00 O ATOM 552 ND2 ASN X 40 -5.437 -17.327 2.411 1.00 0.00 N ATOM 553 OXT ASN X 40 -6.551 -15.199 -0.763 1.00 0.00 O ATOM 0 H ASN X 40 -7.179 -12.902 2.375 1.00 0.00 H new ATOM 0 HA ASN X 40 -4.998 -13.796 0.582 1.00 0.00 H new ATOM 0 HB2 ASN X 40 -4.628 -14.396 2.922 1.00 0.00 H new ATOM 0 HB3 ASN X 40 -6.238 -15.078 3.042 1.00 0.00 H new ATOM 0 HD21 ASN X 40 -5.111 -18.256 2.142 1.00 0.00 H new ATOM 0 HD22 ASN X 40 -6.198 -17.228 3.083 1.00 0.00 H new