USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 346 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 Set 1.1: A 33 CYS SG : rot 132:sc= 1.15 USER MOD Set 1.2: A 38 CYS SG : rot 159:sc= -1.73! USER MOD Set 1.3: A 66 CYS SG : rot -127:sc= -0.379 USER MOD Set 1.4: A 69 CYS SG : rot 147:sc= 1.43 USER MOD Set 2.1: A 19 CYS SG : rot 172:sc= 0.818 USER MOD Set 2.2: A 21 CYS SG : rot -82:sc= 0.493 USER MOD Set 2.3: A 30 MET CE :methyl -115:sc= -2.21 (180deg=-0.259) USER MOD Set 2.4: A 43 HIS : no HD1:sc= -3.04 X(o=-4,f=-3.7) USER MOD Set 2.5: A 46 CYS SG : rot -158:sc= -0.0961 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -4.87! K(o=-4.9!,f=-1.2) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.19 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.092) USER MOD Single : A 39 HIS : no HD1:sc= -1.92 X(o=-1.9,f=-2.1) USER MOD Single : A 42 GLN : amide:sc= -4.96! C(o=-5!,f=-4.3!) USER MOD Single : A 63 SER OG : rot 41:sc= 0.316 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot -15:sc= 0.791 USER MOD ----------------------------------------------------------------- ATOM 192 N LYS A 16 0.480 5.944 4.835 1.00 0.00 N ATOM 193 CA LYS A 16 0.364 5.251 6.112 1.00 0.00 C ATOM 194 C LYS A 16 1.720 4.727 6.572 1.00 0.00 C ATOM 195 O LYS A 16 1.953 4.542 7.767 1.00 0.00 O ATOM 196 CB LYS A 16 -0.631 4.093 5.999 1.00 0.00 C ATOM 197 CG LYS A 16 -0.649 3.185 7.216 1.00 0.00 C ATOM 198 CD LYS A 16 -1.530 3.748 8.318 1.00 0.00 C ATOM 199 CE LYS A 16 -2.992 3.387 8.102 1.00 0.00 C ATOM 200 NZ LYS A 16 -3.819 3.677 9.306 1.00 0.00 N ATOM 0 HA LYS A 16 -0.000 5.964 6.852 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.631 4.498 5.844 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.387 3.500 5.117 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.010 2.197 6.929 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.367 3.057 7.591 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.198 3.364 9.283 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.423 4.832 8.353 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.382 3.945 7.251 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.072 2.329 7.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.808 3.417 9.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.463 3.125 10.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.764 4.691 9.529 1.00 0.00 H new ATOM 214 N VAL A 17 2.613 4.491 5.617 1.00 0.00 N ATOM 215 CA VAL A 17 3.948 3.990 5.924 1.00 0.00 C ATOM 216 C VAL A 17 3.887 2.843 6.927 1.00 0.00 C ATOM 217 O VAL A 17 4.681 2.783 7.866 1.00 0.00 O ATOM 218 CB VAL A 17 4.848 5.105 6.490 1.00 0.00 C ATOM 219 CG1 VAL A 17 6.287 4.623 6.603 1.00 0.00 C ATOM 220 CG2 VAL A 17 4.761 6.351 5.623 1.00 0.00 C ATOM 0 H VAL A 17 2.437 4.639 4.623 1.00 0.00 H new ATOM 0 HA VAL A 17 4.374 3.628 4.988 1.00 0.00 H new ATOM 0 HB VAL A 17 4.496 5.361 7.489 1.00 0.00 H new ATOM 0 HG11 VAL A 17 6.908 5.424 7.004 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.331 3.761 7.269 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.654 4.339 5.617 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.403 7.128 6.038 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.087 6.113 4.610 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.731 6.706 5.599 1.00 0.00 H new ATOM 230 N ARG A 18 2.941 1.933 6.720 1.00 0.00 N ATOM 231 CA ARG A 18 2.776 0.787 7.606 1.00 0.00 C ATOM 232 C ARG A 18 3.743 -0.332 7.232 1.00 0.00 C ATOM 233 O ARG A 18 3.477 -1.507 7.485 1.00 0.00 O ATOM 234 CB ARG A 18 1.336 0.273 7.546 1.00 0.00 C ATOM 235 CG ARG A 18 0.780 -0.137 8.900 1.00 0.00 C ATOM 236 CD ARG A 18 0.721 1.042 9.859 1.00 0.00 C ATOM 237 NE ARG A 18 -0.027 0.724 11.072 1.00 0.00 N ATOM 238 CZ ARG A 18 0.459 -0.016 12.063 1.00 0.00 C ATOM 239 NH1 ARG A 18 1.687 -0.510 11.984 1.00 0.00 N ATOM 240 NH2 ARG A 18 -0.283 -0.261 13.135 1.00 0.00 N ATOM 0 H ARG A 18 2.277 1.967 5.946 1.00 0.00 H new ATOM 0 HA ARG A 18 2.997 1.110 8.623 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.699 1.049 7.121 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.292 -0.581 6.870 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.219 -0.554 8.773 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.402 -0.924 9.327 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.734 1.343 10.126 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.257 1.893 9.360 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.975 1.090 11.164 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.260 -0.322 11.162 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.058 -1.078 12.746 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -1.228 0.119 13.199 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.091 -0.829 13.895 1.00 0.00 H new ATOM 254 N CYS A 19 4.867 0.041 6.629 1.00 0.00 N ATOM 255 CA CYS A 19 5.874 -0.931 6.220 1.00 0.00 C ATOM 256 C CYS A 19 6.300 -1.802 7.398 1.00 0.00 C ATOM 257 O CYS A 19 5.980 -1.507 8.549 1.00 0.00 O ATOM 258 CB CYS A 19 7.093 -0.216 5.632 1.00 0.00 C ATOM 259 SG CYS A 19 8.157 -1.281 4.607 1.00 0.00 S ATOM 0 H CYS A 19 5.103 1.009 6.413 1.00 0.00 H new ATOM 0 HA CYS A 19 5.435 -1.573 5.457 1.00 0.00 H new ATOM 0 HB2 CYS A 19 6.751 0.626 5.029 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.687 0.196 6.447 1.00 0.00 H new ATOM 0 HG CYS A 19 9.054 -0.553 4.010 1.00 0.00 H new ATOM 264 N VAL A 20 7.025 -2.876 7.101 1.00 0.00 N ATOM 265 CA VAL A 20 7.497 -3.789 8.134 1.00 0.00 C ATOM 266 C VAL A 20 8.718 -3.224 8.852 1.00 0.00 C ATOM 267 O VAL A 20 8.805 -3.266 10.079 1.00 0.00 O ATOM 268 CB VAL A 20 7.853 -5.167 7.545 1.00 0.00 C ATOM 269 CG1 VAL A 20 6.631 -5.807 6.904 1.00 0.00 C ATOM 270 CG2 VAL A 20 8.987 -5.039 6.539 1.00 0.00 C ATOM 0 H VAL A 20 7.298 -3.135 6.153 1.00 0.00 H new ATOM 0 HA VAL A 20 6.682 -3.907 8.848 1.00 0.00 H new ATOM 0 HB VAL A 20 8.188 -5.813 8.356 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.903 -6.780 6.494 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.851 -5.935 7.655 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.262 -5.166 6.103 1.00 0.00 H new ATOM 0 HG21 VAL A 20 9.226 -6.022 6.133 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.682 -4.376 5.729 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.867 -4.627 7.033 1.00 0.00 H new ATOM 280 N CYS A 21 9.660 -2.695 8.078 1.00 0.00 N ATOM 281 CA CYS A 21 10.877 -2.121 8.638 1.00 0.00 C ATOM 282 C CYS A 21 10.587 -1.416 9.960 1.00 0.00 C ATOM 283 O CYS A 21 11.427 -1.390 10.859 1.00 0.00 O ATOM 284 CB CYS A 21 11.503 -1.136 7.649 1.00 0.00 C ATOM 285 SG CYS A 21 10.341 0.110 7.004 1.00 0.00 S ATOM 0 H CYS A 21 9.603 -2.652 7.060 1.00 0.00 H new ATOM 0 HA CYS A 21 11.579 -2.933 8.826 1.00 0.00 H new ATOM 0 HB2 CYS A 21 12.333 -0.625 8.138 1.00 0.00 H new ATOM 0 HB3 CYS A 21 11.921 -1.695 6.812 1.00 0.00 H new ATOM 0 HG CYS A 21 9.658 -0.400 6.023 1.00 0.00 H new ATOM 290 N GLY A 22 9.391 -0.845 10.070 1.00 0.00 N ATOM 291 CA GLY A 22 9.011 -0.148 11.285 1.00 0.00 C ATOM 292 C GLY A 22 9.470 1.297 11.292 1.00 0.00 C ATOM 293 O GLY A 22 9.773 1.854 12.346 1.00 0.00 O ATOM 0 H GLY A 22 8.679 -0.853 9.340 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.927 -0.182 11.396 1.00 0.00 H new ATOM 0 HA3 GLY A 22 9.436 -0.665 12.145 1.00 0.00 H new ATOM 297 N ASN A 23 9.522 1.905 10.111 1.00 0.00 N ATOM 298 CA ASN A 23 9.950 3.294 9.985 1.00 0.00 C ATOM 299 C ASN A 23 8.769 4.197 9.642 1.00 0.00 C ATOM 300 O ASN A 23 7.666 3.720 9.377 1.00 0.00 O ATOM 301 CB ASN A 23 11.032 3.420 8.911 1.00 0.00 C ATOM 302 CG ASN A 23 12.013 4.539 9.208 1.00 0.00 C ATOM 303 OD1 ASN A 23 12.961 4.361 9.972 1.00 0.00 O ATOM 304 ND2 ASN A 23 11.787 5.699 8.602 1.00 0.00 N ATOM 0 H ASN A 23 9.273 1.458 9.228 1.00 0.00 H new ATOM 0 HA ASN A 23 10.361 3.611 10.944 1.00 0.00 H new ATOM 0 HB2 ASN A 23 11.573 2.477 8.832 1.00 0.00 H new ATOM 0 HB3 ASN A 23 10.562 3.600 7.944 1.00 0.00 H new ATOM 0 HD21 ASN A 23 12.413 6.488 8.762 1.00 0.00 H new ATOM 0 HD22 ASN A 23 10.988 5.800 7.976 1.00 0.00 H new ATOM 311 N SER A 24 9.010 5.504 9.647 1.00 0.00 N ATOM 312 CA SER A 24 7.966 6.475 9.340 1.00 0.00 C ATOM 313 C SER A 24 8.432 7.451 8.263 1.00 0.00 C ATOM 314 O SER A 24 8.131 8.644 8.317 1.00 0.00 O ATOM 315 CB SER A 24 7.567 7.243 10.601 1.00 0.00 C ATOM 316 OG SER A 24 7.404 6.365 11.702 1.00 0.00 O ATOM 0 H SER A 24 9.919 5.915 9.860 1.00 0.00 H new ATOM 0 HA SER A 24 7.099 5.932 8.964 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.329 7.987 10.834 1.00 0.00 H new ATOM 0 HB3 SER A 24 6.638 7.784 10.422 1.00 0.00 H new ATOM 0 HG SER A 24 7.151 6.880 12.496 1.00 0.00 H new ATOM 322 N LEU A 25 9.169 6.935 7.285 1.00 0.00 N ATOM 323 CA LEU A 25 9.678 7.760 6.195 1.00 0.00 C ATOM 324 C LEU A 25 8.871 7.534 4.920 1.00 0.00 C ATOM 325 O LEU A 25 8.185 6.523 4.780 1.00 0.00 O ATOM 326 CB LEU A 25 11.154 7.448 5.940 1.00 0.00 C ATOM 327 CG LEU A 25 11.441 6.220 5.075 1.00 0.00 C ATOM 328 CD1 LEU A 25 11.497 6.604 3.604 1.00 0.00 C ATOM 329 CD2 LEU A 25 12.742 5.558 5.505 1.00 0.00 C ATOM 0 H LEU A 25 9.427 5.950 7.225 1.00 0.00 H new ATOM 0 HA LEU A 25 9.579 8.806 6.486 1.00 0.00 H new ATOM 0 HB2 LEU A 25 11.612 8.316 5.466 1.00 0.00 H new ATOM 0 HB3 LEU A 25 11.648 7.313 6.902 1.00 0.00 H new ATOM 0 HG LEU A 25 10.630 5.505 5.212 1.00 0.00 H new ATOM 0 HD11 LEU A 25 11.702 5.717 3.004 1.00 0.00 H new ATOM 0 HD12 LEU A 25 10.541 7.032 3.303 1.00 0.00 H new ATOM 0 HD13 LEU A 25 12.288 7.338 3.449 1.00 0.00 H new ATOM 0 HD21 LEU A 25 12.931 4.686 4.879 1.00 0.00 H new ATOM 0 HD22 LEU A 25 13.563 6.266 5.398 1.00 0.00 H new ATOM 0 HD23 LEU A 25 12.665 5.247 6.547 1.00 0.00 H new ATOM 341 N GLU A 26 8.962 8.483 3.993 1.00 0.00 N ATOM 342 CA GLU A 26 8.241 8.387 2.729 1.00 0.00 C ATOM 343 C GLU A 26 9.175 8.637 1.549 1.00 0.00 C ATOM 344 O GLU A 26 9.961 9.585 1.554 1.00 0.00 O ATOM 345 CB GLU A 26 7.084 9.388 2.699 1.00 0.00 C ATOM 346 CG GLU A 26 6.137 9.260 3.880 1.00 0.00 C ATOM 347 CD GLU A 26 6.678 9.916 5.135 1.00 0.00 C ATOM 348 OE1 GLU A 26 7.429 10.906 5.009 1.00 0.00 O ATOM 349 OE2 GLU A 26 6.352 9.441 6.243 1.00 0.00 O ATOM 0 H GLU A 26 9.527 9.326 4.094 1.00 0.00 H new ATOM 0 HA GLU A 26 7.840 7.377 2.645 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.490 10.399 2.678 1.00 0.00 H new ATOM 0 HB3 GLU A 26 6.521 9.252 1.776 1.00 0.00 H new ATOM 0 HG2 GLU A 26 5.179 9.711 3.623 1.00 0.00 H new ATOM 0 HG3 GLU A 26 5.950 8.205 4.078 1.00 0.00 H new ATOM 356 N THR A 27 9.086 7.778 0.538 1.00 0.00 N ATOM 357 CA THR A 27 9.923 7.904 -0.648 1.00 0.00 C ATOM 358 C THR A 27 9.077 7.974 -1.914 1.00 0.00 C ATOM 359 O THR A 27 7.916 7.563 -1.919 1.00 0.00 O ATOM 360 CB THR A 27 10.908 6.725 -0.767 1.00 0.00 C ATOM 361 OG1 THR A 27 11.673 6.846 -1.971 1.00 0.00 O ATOM 362 CG2 THR A 27 10.166 5.397 -0.763 1.00 0.00 C ATOM 0 H THR A 27 8.442 6.987 0.517 1.00 0.00 H new ATOM 0 HA THR A 27 10.487 8.831 -0.540 1.00 0.00 H new ATOM 0 HB THR A 27 11.577 6.751 0.093 1.00 0.00 H new ATOM 0 HG1 THR A 27 12.298 6.094 -2.039 1.00 0.00 H new ATOM 0 HG21 THR A 27 10.882 4.580 -0.848 1.00 0.00 H new ATOM 0 HG22 THR A 27 9.608 5.295 0.168 1.00 0.00 H new ATOM 0 HG23 THR A 27 9.476 5.363 -1.606 1.00 0.00 H new ATOM 370 N ASP A 28 9.665 8.495 -2.984 1.00 0.00 N ATOM 371 CA ASP A 28 8.964 8.617 -4.258 1.00 0.00 C ATOM 372 C ASP A 28 8.810 7.255 -4.926 1.00 0.00 C ATOM 373 O ASP A 28 8.240 7.145 -6.011 1.00 0.00 O ATOM 374 CB ASP A 28 9.714 9.573 -5.187 1.00 0.00 C ATOM 375 CG ASP A 28 8.846 10.077 -6.323 1.00 0.00 C ATOM 376 OD1 ASP A 28 7.636 10.286 -6.096 1.00 0.00 O ATOM 377 OD2 ASP A 28 9.376 10.263 -7.438 1.00 0.00 O ATOM 0 H ASP A 28 10.625 8.840 -2.996 1.00 0.00 H new ATOM 0 HA ASP A 28 7.970 9.019 -4.061 1.00 0.00 H new ATOM 0 HB2 ASP A 28 10.081 10.422 -4.610 1.00 0.00 H new ATOM 0 HB3 ASP A 28 10.587 9.065 -5.598 1.00 0.00 H new ATOM 382 N SER A 29 9.324 6.219 -4.271 1.00 0.00 N ATOM 383 CA SER A 29 9.248 4.863 -4.804 1.00 0.00 C ATOM 384 C SER A 29 8.629 3.913 -3.784 1.00 0.00 C ATOM 385 O SER A 29 9.325 3.355 -2.936 1.00 0.00 O ATOM 386 CB SER A 29 10.641 4.369 -5.199 1.00 0.00 C ATOM 387 OG SER A 29 11.063 4.954 -6.419 1.00 0.00 O ATOM 0 H SER A 29 9.798 6.292 -3.371 1.00 0.00 H new ATOM 0 HA SER A 29 8.613 4.882 -5.689 1.00 0.00 H new ATOM 0 HB2 SER A 29 11.353 4.611 -4.410 1.00 0.00 H new ATOM 0 HB3 SER A 29 10.631 3.283 -5.297 1.00 0.00 H new ATOM 0 HG SER A 29 11.957 4.623 -6.648 1.00 0.00 H new ATOM 393 N MET A 30 7.315 3.733 -3.874 1.00 0.00 N ATOM 394 CA MET A 30 6.601 2.849 -2.960 1.00 0.00 C ATOM 395 C MET A 30 5.430 2.170 -3.664 1.00 0.00 C ATOM 396 O MET A 30 4.956 2.644 -4.697 1.00 0.00 O ATOM 397 CB MET A 30 6.096 3.634 -1.747 1.00 0.00 C ATOM 398 CG MET A 30 7.211 4.221 -0.897 1.00 0.00 C ATOM 399 SD MET A 30 6.597 5.342 0.375 1.00 0.00 S ATOM 400 CE MET A 30 6.518 4.243 1.787 1.00 0.00 C ATOM 0 H MET A 30 6.724 4.187 -4.570 1.00 0.00 H new ATOM 0 HA MET A 30 7.295 2.079 -2.622 1.00 0.00 H new ATOM 0 HB2 MET A 30 5.449 4.441 -2.090 1.00 0.00 H new ATOM 0 HB3 MET A 30 5.485 2.977 -1.128 1.00 0.00 H new ATOM 0 HG2 MET A 30 7.767 3.411 -0.425 1.00 0.00 H new ATOM 0 HG3 MET A 30 7.910 4.755 -1.540 1.00 0.00 H new ATOM 0 HE1 MET A 30 5.480 4.121 2.095 1.00 0.00 H new ATOM 0 HE2 MET A 30 6.933 3.272 1.516 1.00 0.00 H new ATOM 0 HE3 MET A 30 7.094 4.666 2.610 1.00 0.00 H new ATOM 410 N ILE A 31 4.970 1.059 -3.099 1.00 0.00 N ATOM 411 CA ILE A 31 3.854 0.317 -3.673 1.00 0.00 C ATOM 412 C ILE A 31 2.621 0.399 -2.780 1.00 0.00 C ATOM 413 O ILE A 31 2.687 0.107 -1.586 1.00 0.00 O ATOM 414 CB ILE A 31 4.217 -1.164 -3.892 1.00 0.00 C ATOM 415 CG1 ILE A 31 4.810 -1.761 -2.614 1.00 0.00 C ATOM 416 CG2 ILE A 31 5.193 -1.304 -5.051 1.00 0.00 C ATOM 417 CD1 ILE A 31 5.109 -3.240 -2.721 1.00 0.00 C ATOM 0 H ILE A 31 5.352 0.653 -2.245 1.00 0.00 H new ATOM 0 HA ILE A 31 3.633 0.776 -4.637 1.00 0.00 H new ATOM 0 HB ILE A 31 3.308 -1.713 -4.139 1.00 0.00 H new ATOM 0 HG12 ILE A 31 5.729 -1.230 -2.367 1.00 0.00 H new ATOM 0 HG13 ILE A 31 4.116 -1.597 -1.790 1.00 0.00 H new ATOM 0 HG21 ILE A 31 5.440 -2.356 -5.194 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.737 -0.912 -5.960 1.00 0.00 H new ATOM 0 HG23 ILE A 31 6.102 -0.744 -4.831 1.00 0.00 H new ATOM 0 HD11 ILE A 31 5.527 -3.596 -1.779 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.189 -3.783 -2.938 1.00 0.00 H new ATOM 0 HD13 ILE A 31 5.827 -3.409 -3.523 1.00 0.00 H new ATOM 429 N GLN A 32 1.497 0.798 -3.367 1.00 0.00 N ATOM 430 CA GLN A 32 0.249 0.918 -2.624 1.00 0.00 C ATOM 431 C GLN A 32 -0.497 -0.413 -2.594 1.00 0.00 C ATOM 432 O GLN A 32 -0.575 -1.116 -3.602 1.00 0.00 O ATOM 433 CB GLN A 32 -0.638 1.998 -3.246 1.00 0.00 C ATOM 434 CG GLN A 32 -1.919 2.256 -2.469 1.00 0.00 C ATOM 435 CD GLN A 32 -2.475 3.646 -2.705 1.00 0.00 C ATOM 436 OE1 GLN A 32 -2.443 4.159 -3.824 1.00 0.00 O ATOM 437 NE2 GLN A 32 -2.989 4.266 -1.649 1.00 0.00 N ATOM 0 H GLN A 32 1.426 1.043 -4.354 1.00 0.00 H new ATOM 0 HA GLN A 32 0.491 1.202 -1.600 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.071 2.927 -3.315 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.893 1.705 -4.264 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.667 1.516 -2.754 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.727 2.122 -1.404 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.995 3.804 -0.740 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.377 5.204 -1.747 1.00 0.00 H new ATOM 446 N CYS A 33 -1.043 -0.753 -1.432 1.00 0.00 N ATOM 447 CA CYS A 33 -1.782 -1.999 -1.269 1.00 0.00 C ATOM 448 C CYS A 33 -3.052 -1.993 -2.114 1.00 0.00 C ATOM 449 O CYS A 33 -3.488 -0.944 -2.589 1.00 0.00 O ATOM 450 CB CYS A 33 -2.137 -2.218 0.203 1.00 0.00 C ATOM 451 SG CYS A 33 -2.453 -3.957 0.641 1.00 0.00 S ATOM 0 H CYS A 33 -0.988 -0.183 -0.588 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.145 -2.816 -1.607 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.323 -1.841 0.822 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.021 -1.627 0.444 1.00 0.00 H new ATOM 0 HG CYS A 33 -1.797 -4.258 1.722 1.00 0.00 H new ATOM 456 N GLU A 34 -3.642 -3.170 -2.296 1.00 0.00 N ATOM 457 CA GLU A 34 -4.862 -3.300 -3.084 1.00 0.00 C ATOM 458 C GLU A 34 -6.092 -2.991 -2.236 1.00 0.00 C ATOM 459 O GLU A 34 -6.863 -2.083 -2.549 1.00 0.00 O ATOM 460 CB GLU A 34 -4.971 -4.710 -3.667 1.00 0.00 C ATOM 461 CG GLU A 34 -5.724 -4.766 -4.986 1.00 0.00 C ATOM 462 CD GLU A 34 -7.031 -3.999 -4.946 1.00 0.00 C ATOM 463 OE1 GLU A 34 -8.059 -4.596 -4.565 1.00 0.00 O ATOM 464 OE2 GLU A 34 -7.025 -2.799 -5.294 1.00 0.00 O ATOM 0 H GLU A 34 -3.295 -4.047 -1.908 1.00 0.00 H new ATOM 0 HA GLU A 34 -4.815 -2.580 -3.901 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.969 -5.112 -3.813 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -5.471 -5.355 -2.945 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -5.093 -4.360 -5.777 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -5.926 -5.806 -5.241 1.00 0.00 H new ATOM 471 N ASP A 35 -6.271 -3.754 -1.163 1.00 0.00 N ATOM 472 CA ASP A 35 -7.407 -3.562 -0.269 1.00 0.00 C ATOM 473 C ASP A 35 -7.709 -2.078 -0.084 1.00 0.00 C ATOM 474 O ASP A 35 -6.809 -1.249 0.048 1.00 0.00 O ATOM 475 CB ASP A 35 -7.131 -4.212 1.087 1.00 0.00 C ATOM 476 CG ASP A 35 -8.402 -4.494 1.863 1.00 0.00 C ATOM 477 OD1 ASP A 35 -8.857 -3.596 2.602 1.00 0.00 O ATOM 478 OD2 ASP A 35 -8.942 -5.613 1.733 1.00 0.00 O ATOM 0 H ASP A 35 -5.644 -4.511 -0.891 1.00 0.00 H new ATOM 0 HA ASP A 35 -8.278 -4.037 -0.721 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.587 -5.144 0.936 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -6.487 -3.559 1.675 1.00 0.00 H new ATOM 483 N PRO A 36 -9.005 -1.734 -0.075 1.00 0.00 N ATOM 484 CA PRO A 36 -9.455 -0.350 0.093 1.00 0.00 C ATOM 485 C PRO A 36 -9.206 0.175 1.503 1.00 0.00 C ATOM 486 O PRO A 36 -8.633 1.250 1.683 1.00 0.00 O ATOM 487 CB PRO A 36 -10.958 -0.429 -0.190 1.00 0.00 C ATOM 488 CG PRO A 36 -11.330 -1.836 0.128 1.00 0.00 C ATOM 489 CD PRO A 36 -10.131 -2.671 -0.227 1.00 0.00 C ATOM 0 HA PRO A 36 -8.918 0.335 -0.564 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.515 0.277 0.427 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.178 -0.187 -1.230 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.582 -1.944 1.183 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -12.205 -2.147 -0.443 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.030 -3.531 0.435 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.197 -3.058 -1.244 1.00 0.00 H new ATOM 497 N ARG A 37 -9.637 -0.592 2.499 1.00 0.00 N ATOM 498 CA ARG A 37 -9.461 -0.203 3.893 1.00 0.00 C ATOM 499 C ARG A 37 -7.980 -0.061 4.234 1.00 0.00 C ATOM 500 O ARG A 37 -7.577 0.885 4.912 1.00 0.00 O ATOM 501 CB ARG A 37 -10.111 -1.234 4.818 1.00 0.00 C ATOM 502 CG ARG A 37 -11.628 -1.262 4.727 1.00 0.00 C ATOM 503 CD ARG A 37 -12.238 -2.098 5.841 1.00 0.00 C ATOM 504 NE ARG A 37 -13.599 -2.522 5.526 1.00 0.00 N ATOM 505 CZ ARG A 37 -14.456 -2.978 6.433 1.00 0.00 C ATOM 506 NH1 ARG A 37 -14.094 -3.068 7.705 1.00 0.00 N ATOM 507 NH2 ARG A 37 -15.678 -3.344 6.068 1.00 0.00 N ATOM 0 H ARG A 37 -10.110 -1.486 2.367 1.00 0.00 H new ATOM 0 HA ARG A 37 -9.945 0.763 4.039 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -9.722 -2.223 4.576 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -9.821 -1.021 5.847 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -12.016 -0.245 4.780 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -11.928 -1.667 3.761 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -11.617 -2.976 6.017 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -12.243 -1.521 6.766 1.00 0.00 H new ATOM 0 HE ARG A 37 -13.909 -2.465 4.556 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -13.156 -2.787 7.989 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -14.754 -3.418 8.399 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -15.960 -3.275 5.090 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -16.335 -3.694 6.765 1.00 0.00 H new ATOM 521 N CYS A 38 -7.176 -1.006 3.761 1.00 0.00 N ATOM 522 CA CYS A 38 -5.740 -0.988 4.016 1.00 0.00 C ATOM 523 C CYS A 38 -5.082 0.209 3.336 1.00 0.00 C ATOM 524 O CYS A 38 -4.635 1.146 3.999 1.00 0.00 O ATOM 525 CB CYS A 38 -5.097 -2.285 3.523 1.00 0.00 C ATOM 526 SG CYS A 38 -3.478 -2.645 4.277 1.00 0.00 S ATOM 0 H CYS A 38 -7.494 -1.795 3.198 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.588 -0.901 5.092 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.774 -3.114 3.728 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.978 -2.231 2.441 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.222 -3.915 4.169 1.00 0.00 H new ATOM 531 N HIS A 39 -5.028 0.172 2.008 1.00 0.00 N ATOM 532 CA HIS A 39 -4.425 1.254 1.237 1.00 0.00 C ATOM 533 C HIS A 39 -3.179 1.790 1.935 1.00 0.00 C ATOM 534 O HIS A 39 -3.018 3.000 2.096 1.00 0.00 O ATOM 535 CB HIS A 39 -5.434 2.384 1.030 1.00 0.00 C ATOM 536 CG HIS A 39 -6.309 2.193 -0.171 1.00 0.00 C ATOM 537 ND1 HIS A 39 -7.516 2.840 -0.333 1.00 0.00 N ATOM 538 CD2 HIS A 39 -6.145 1.424 -1.273 1.00 0.00 C ATOM 539 CE1 HIS A 39 -8.057 2.475 -1.482 1.00 0.00 C ATOM 540 NE2 HIS A 39 -7.245 1.617 -2.072 1.00 0.00 N ATOM 0 H HIS A 39 -5.394 -0.595 1.444 1.00 0.00 H new ATOM 0 HA HIS A 39 -4.132 0.856 0.266 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -6.062 2.467 1.917 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -4.896 3.327 0.931 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -5.305 0.779 -1.484 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -9.003 2.820 -1.872 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -7.408 1.170 -2.974 1.00 0.00 H new ATOM 549 N VAL A 40 -2.301 0.882 2.348 1.00 0.00 N ATOM 550 CA VAL A 40 -1.069 1.264 3.028 1.00 0.00 C ATOM 551 C VAL A 40 0.084 1.400 2.041 1.00 0.00 C ATOM 552 O VAL A 40 -0.030 1.010 0.879 1.00 0.00 O ATOM 553 CB VAL A 40 -0.685 0.238 4.111 1.00 0.00 C ATOM 554 CG1 VAL A 40 -1.820 0.065 5.109 1.00 0.00 C ATOM 555 CG2 VAL A 40 -0.315 -1.094 3.476 1.00 0.00 C ATOM 0 H VAL A 40 -2.420 -0.123 2.224 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.254 2.229 3.501 1.00 0.00 H new ATOM 0 HB VAL A 40 0.186 0.612 4.649 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.531 -0.663 5.866 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.033 1.021 5.587 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.711 -0.287 4.589 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.046 -1.807 4.256 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -1.165 -1.477 2.912 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.532 -0.954 2.805 1.00 0.00 H new ATOM 565 N TRP A 41 1.195 1.955 2.511 1.00 0.00 N ATOM 566 CA TRP A 41 2.371 2.143 1.669 1.00 0.00 C ATOM 567 C TRP A 41 3.546 1.318 2.183 1.00 0.00 C ATOM 568 O TRP A 41 3.921 1.417 3.351 1.00 0.00 O ATOM 569 CB TRP A 41 2.756 3.622 1.617 1.00 0.00 C ATOM 570 CG TRP A 41 1.769 4.466 0.869 1.00 0.00 C ATOM 571 CD1 TRP A 41 0.616 5.009 1.360 1.00 0.00 C ATOM 572 CD2 TRP A 41 1.847 4.862 -0.505 1.00 0.00 C ATOM 573 NE1 TRP A 41 -0.028 5.718 0.374 1.00 0.00 N ATOM 574 CE2 TRP A 41 0.708 5.644 -0.779 1.00 0.00 C ATOM 575 CE3 TRP A 41 2.769 4.634 -1.530 1.00 0.00 C ATOM 576 CZ2 TRP A 41 0.469 6.196 -2.035 1.00 0.00 C ATOM 577 CZ3 TRP A 41 2.530 5.182 -2.775 1.00 0.00 C ATOM 578 CH2 TRP A 41 1.388 5.957 -3.019 1.00 0.00 C ATOM 0 H TRP A 41 1.306 2.283 3.470 1.00 0.00 H new ATOM 0 HA TRP A 41 2.124 1.803 0.663 1.00 0.00 H new ATOM 0 HB2 TRP A 41 2.851 4.002 2.634 1.00 0.00 H new ATOM 0 HB3 TRP A 41 3.735 3.719 1.148 1.00 0.00 H new ATOM 0 HD1 TRP A 41 0.262 4.898 2.374 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -0.910 6.218 0.483 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.653 4.040 -1.352 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -0.411 6.792 -2.225 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 3.235 5.010 -3.575 1.00 0.00 H new ATOM 0 HH2 TRP A 41 1.231 6.373 -4.003 1.00 0.00 H new ATOM 589 N GLN A 42 4.122 0.505 1.304 1.00 0.00 N ATOM 590 CA GLN A 42 5.254 -0.338 1.671 1.00 0.00 C ATOM 591 C GLN A 42 6.443 -0.084 0.750 1.00 0.00 C ATOM 592 O GLN A 42 6.381 -0.354 -0.450 1.00 0.00 O ATOM 593 CB GLN A 42 4.858 -1.814 1.616 1.00 0.00 C ATOM 594 CG GLN A 42 3.613 -2.140 2.426 1.00 0.00 C ATOM 595 CD GLN A 42 3.922 -2.418 3.884 1.00 0.00 C ATOM 596 OE1 GLN A 42 3.312 -1.834 4.781 1.00 0.00 O ATOM 597 NE2 GLN A 42 4.872 -3.312 4.128 1.00 0.00 N ATOM 0 H GLN A 42 3.824 0.412 0.333 1.00 0.00 H new ATOM 0 HA GLN A 42 5.546 -0.086 2.690 1.00 0.00 H new ATOM 0 HB2 GLN A 42 4.690 -2.098 0.577 1.00 0.00 H new ATOM 0 HB3 GLN A 42 5.688 -2.418 1.982 1.00 0.00 H new ATOM 0 HG2 GLN A 42 2.912 -1.308 2.359 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.118 -3.009 1.991 1.00 0.00 H new ATOM 0 HE21 GLN A 42 5.351 -3.771 3.353 1.00 0.00 H new ATOM 0 HE22 GLN A 42 5.123 -3.540 5.090 1.00 0.00 H new ATOM 606 N HIS A 43 7.525 0.438 1.318 1.00 0.00 N ATOM 607 CA HIS A 43 8.729 0.728 0.548 1.00 0.00 C ATOM 608 C HIS A 43 9.025 -0.395 -0.441 1.00 0.00 C ATOM 609 O HIS A 43 8.821 -1.571 -0.140 1.00 0.00 O ATOM 610 CB HIS A 43 9.923 0.928 1.482 1.00 0.00 C ATOM 611 CG HIS A 43 9.775 2.103 2.399 1.00 0.00 C ATOM 612 ND1 HIS A 43 9.890 2.007 3.770 1.00 0.00 N ATOM 613 CD2 HIS A 43 9.523 3.406 2.134 1.00 0.00 C ATOM 614 CE1 HIS A 43 9.713 3.200 4.309 1.00 0.00 C ATOM 615 NE2 HIS A 43 9.489 4.067 3.338 1.00 0.00 N ATOM 0 H HIS A 43 7.593 0.669 2.309 1.00 0.00 H new ATOM 0 HA HIS A 43 8.558 1.647 -0.013 1.00 0.00 H new ATOM 0 HB2 HIS A 43 10.062 0.027 2.079 1.00 0.00 H new ATOM 0 HB3 HIS A 43 10.825 1.056 0.883 1.00 0.00 H new ATOM 0 HD2 HIS A 43 9.376 3.844 1.158 1.00 0.00 H new ATOM 0 HE1 HIS A 43 9.746 3.428 5.364 1.00 0.00 H new ATOM 0 HE2 HIS A 43 9.319 5.065 3.462 1.00 0.00 H new ATOM 623 N VAL A 44 9.506 -0.024 -1.624 1.00 0.00 N ATOM 624 CA VAL A 44 9.830 -1.000 -2.658 1.00 0.00 C ATOM 625 C VAL A 44 11.103 -1.764 -2.312 1.00 0.00 C ATOM 626 O VAL A 44 11.238 -2.944 -2.634 1.00 0.00 O ATOM 627 CB VAL A 44 10.006 -0.325 -4.031 1.00 0.00 C ATOM 628 CG1 VAL A 44 10.504 -1.329 -5.059 1.00 0.00 C ATOM 629 CG2 VAL A 44 8.701 0.311 -4.483 1.00 0.00 C ATOM 0 H VAL A 44 9.680 0.945 -1.890 1.00 0.00 H new ATOM 0 HA VAL A 44 8.994 -1.697 -2.709 1.00 0.00 H new ATOM 0 HB VAL A 44 10.753 0.463 -3.936 1.00 0.00 H new ATOM 0 HG11 VAL A 44 10.623 -0.834 -6.023 1.00 0.00 H new ATOM 0 HG12 VAL A 44 11.464 -1.733 -4.738 1.00 0.00 H new ATOM 0 HG13 VAL A 44 9.783 -2.141 -5.154 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.844 0.783 -5.455 1.00 0.00 H new ATOM 0 HG22 VAL A 44 7.931 -0.456 -4.562 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.392 1.062 -3.756 1.00 0.00 H new ATOM 639 N GLY A 45 12.036 -1.083 -1.653 1.00 0.00 N ATOM 640 CA GLY A 45 13.286 -1.714 -1.274 1.00 0.00 C ATOM 641 C GLY A 45 13.211 -2.379 0.086 1.00 0.00 C ATOM 642 O GLY A 45 14.218 -2.497 0.785 1.00 0.00 O ATOM 0 H GLY A 45 11.948 -0.106 -1.375 1.00 0.00 H new ATOM 0 HA2 GLY A 45 13.556 -2.457 -2.024 1.00 0.00 H new ATOM 0 HA3 GLY A 45 14.079 -0.966 -1.266 1.00 0.00 H new ATOM 646 N CYS A 46 12.014 -2.815 0.465 1.00 0.00 N ATOM 647 CA CYS A 46 11.809 -3.470 1.751 1.00 0.00 C ATOM 648 C CYS A 46 11.136 -4.827 1.569 1.00 0.00 C ATOM 649 O CYS A 46 11.714 -5.867 1.885 1.00 0.00 O ATOM 650 CB CYS A 46 10.961 -2.586 2.668 1.00 0.00 C ATOM 651 SG CYS A 46 11.929 -1.427 3.686 1.00 0.00 S ATOM 0 H CYS A 46 11.170 -2.726 -0.101 1.00 0.00 H new ATOM 0 HA CYS A 46 12.785 -3.627 2.210 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.258 -2.018 2.059 1.00 0.00 H new ATOM 0 HB3 CYS A 46 10.370 -3.224 3.325 1.00 0.00 H new ATOM 0 HG CYS A 46 11.229 -1.070 4.721 1.00 0.00 H new ATOM 656 N VAL A 47 9.909 -4.809 1.056 1.00 0.00 N ATOM 657 CA VAL A 47 9.157 -6.037 0.830 1.00 0.00 C ATOM 658 C VAL A 47 9.532 -6.674 -0.504 1.00 0.00 C ATOM 659 O VAL A 47 9.847 -7.862 -0.569 1.00 0.00 O ATOM 660 CB VAL A 47 7.639 -5.778 0.855 1.00 0.00 C ATOM 661 CG1 VAL A 47 7.215 -5.217 2.203 1.00 0.00 C ATOM 662 CG2 VAL A 47 7.241 -4.838 -0.273 1.00 0.00 C ATOM 0 H VAL A 47 9.415 -3.957 0.789 1.00 0.00 H new ATOM 0 HA VAL A 47 9.415 -6.720 1.640 1.00 0.00 H new ATOM 0 HB VAL A 47 7.123 -6.727 0.706 1.00 0.00 H new ATOM 0 HG11 VAL A 47 6.139 -5.040 2.202 1.00 0.00 H new ATOM 0 HG12 VAL A 47 7.465 -5.930 2.989 1.00 0.00 H new ATOM 0 HG13 VAL A 47 7.737 -4.278 2.387 1.00 0.00 H new ATOM 0 HG21 VAL A 47 6.165 -4.666 -0.241 1.00 0.00 H new ATOM 0 HG22 VAL A 47 7.764 -3.889 -0.157 1.00 0.00 H new ATOM 0 HG23 VAL A 47 7.508 -5.285 -1.231 1.00 0.00 H new ATOM 672 N ILE A 48 9.495 -5.875 -1.565 1.00 0.00 N ATOM 673 CA ILE A 48 9.832 -6.360 -2.897 1.00 0.00 C ATOM 674 C ILE A 48 11.302 -6.757 -2.982 1.00 0.00 C ATOM 675 O ILE A 48 12.170 -6.091 -2.416 1.00 0.00 O ATOM 676 CB ILE A 48 9.535 -5.300 -3.974 1.00 0.00 C ATOM 677 CG1 ILE A 48 8.105 -4.778 -3.827 1.00 0.00 C ATOM 678 CG2 ILE A 48 9.752 -5.881 -5.364 1.00 0.00 C ATOM 679 CD1 ILE A 48 7.048 -5.811 -4.151 1.00 0.00 C ATOM 0 H ILE A 48 9.235 -4.889 -1.528 1.00 0.00 H new ATOM 0 HA ILE A 48 9.210 -7.236 -3.080 1.00 0.00 H new ATOM 0 HB ILE A 48 10.222 -4.465 -3.839 1.00 0.00 H new ATOM 0 HG12 ILE A 48 7.958 -4.428 -2.805 1.00 0.00 H new ATOM 0 HG13 ILE A 48 7.972 -3.917 -4.482 1.00 0.00 H new ATOM 0 HG21 ILE A 48 9.538 -5.120 -6.114 1.00 0.00 H new ATOM 0 HG22 ILE A 48 10.787 -6.208 -5.464 1.00 0.00 H new ATOM 0 HG23 ILE A 48 9.087 -6.732 -5.511 1.00 0.00 H new ATOM 0 HD11 ILE A 48 6.059 -5.371 -4.025 1.00 0.00 H new ATOM 0 HD12 ILE A 48 7.169 -6.144 -5.182 1.00 0.00 H new ATOM 0 HD13 ILE A 48 7.154 -6.663 -3.480 1.00 0.00 H new ATOM 850 N LEU A 60 6.705 -2.861 -11.694 1.00 0.00 N ATOM 851 CA LEU A 60 6.069 -3.363 -10.480 1.00 0.00 C ATOM 852 C LEU A 60 4.679 -3.915 -10.781 1.00 0.00 C ATOM 853 O LEU A 60 4.016 -3.506 -11.735 1.00 0.00 O ATOM 854 CB LEU A 60 5.974 -2.252 -9.434 1.00 0.00 C ATOM 855 CG LEU A 60 5.519 -0.884 -9.947 1.00 0.00 C ATOM 856 CD1 LEU A 60 4.005 -0.764 -9.875 1.00 0.00 C ATOM 857 CD2 LEU A 60 6.183 0.231 -9.152 1.00 0.00 C ATOM 0 HA LEU A 60 6.683 -4.173 -10.086 1.00 0.00 H new ATOM 0 HB2 LEU A 60 5.284 -2.573 -8.654 1.00 0.00 H new ATOM 0 HB3 LEU A 60 6.952 -2.136 -8.967 1.00 0.00 H new ATOM 0 HG LEU A 60 5.821 -0.789 -10.990 1.00 0.00 H new ATOM 0 HD11 LEU A 60 3.700 0.215 -10.244 1.00 0.00 H new ATOM 0 HD12 LEU A 60 3.549 -1.541 -10.488 1.00 0.00 H new ATOM 0 HD13 LEU A 60 3.680 -0.880 -8.841 1.00 0.00 H new ATOM 0 HD21 LEU A 60 5.848 1.197 -9.530 1.00 0.00 H new ATOM 0 HD22 LEU A 60 5.912 0.139 -8.100 1.00 0.00 H new ATOM 0 HD23 LEU A 60 7.266 0.157 -9.255 1.00 0.00 H new ATOM 869 N PRO A 61 4.226 -4.864 -9.949 1.00 0.00 N ATOM 870 CA PRO A 61 2.910 -5.490 -10.105 1.00 0.00 C ATOM 871 C PRO A 61 1.770 -4.529 -9.786 1.00 0.00 C ATOM 872 O PRO A 61 1.853 -3.744 -8.842 1.00 0.00 O ATOM 873 CB PRO A 61 2.941 -6.637 -9.091 1.00 0.00 C ATOM 874 CG PRO A 61 3.927 -6.206 -8.061 1.00 0.00 C ATOM 875 CD PRO A 61 4.964 -5.399 -8.792 1.00 0.00 C ATOM 0 HA PRO A 61 2.731 -5.813 -11.130 1.00 0.00 H new ATOM 0 HB2 PRO A 61 1.957 -6.804 -8.652 1.00 0.00 H new ATOM 0 HB3 PRO A 61 3.243 -7.573 -9.561 1.00 0.00 H new ATOM 0 HG2 PRO A 61 3.446 -5.611 -7.285 1.00 0.00 H new ATOM 0 HG3 PRO A 61 4.379 -7.067 -7.569 1.00 0.00 H new ATOM 0 HD2 PRO A 61 5.366 -4.601 -8.168 1.00 0.00 H new ATOM 0 HD3 PRO A 61 5.807 -6.016 -9.103 1.00 0.00 H new ATOM 883 N GLU A 62 0.705 -4.597 -10.580 1.00 0.00 N ATOM 884 CA GLU A 62 -0.451 -3.731 -10.382 1.00 0.00 C ATOM 885 C GLU A 62 -1.135 -4.034 -9.052 1.00 0.00 C ATOM 886 O GLU A 62 -1.339 -3.141 -8.229 1.00 0.00 O ATOM 887 CB GLU A 62 -1.447 -3.902 -11.531 1.00 0.00 C ATOM 888 CG GLU A 62 -2.625 -2.945 -11.463 1.00 0.00 C ATOM 889 CD GLU A 62 -3.256 -2.699 -12.819 1.00 0.00 C ATOM 890 OE1 GLU A 62 -2.681 -1.923 -13.610 1.00 0.00 O ATOM 891 OE2 GLU A 62 -4.326 -3.284 -13.090 1.00 0.00 O ATOM 0 H GLU A 62 0.619 -5.242 -11.365 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.101 -2.699 -10.365 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -0.926 -3.756 -12.477 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -1.821 -4.926 -11.527 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -3.377 -3.348 -10.784 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -2.293 -1.995 -11.043 1.00 0.00 H new ATOM 898 N SER A 63 -1.489 -5.299 -8.849 1.00 0.00 N ATOM 899 CA SER A 63 -2.154 -5.720 -7.622 1.00 0.00 C ATOM 900 C SER A 63 -1.154 -6.327 -6.643 1.00 0.00 C ATOM 901 O SER A 63 -0.625 -7.415 -6.872 1.00 0.00 O ATOM 902 CB SER A 63 -3.257 -6.732 -7.936 1.00 0.00 C ATOM 903 OG SER A 63 -2.763 -7.793 -8.735 1.00 0.00 O ATOM 0 H SER A 63 -1.326 -6.050 -9.519 1.00 0.00 H new ATOM 0 HA SER A 63 -2.600 -4.840 -7.159 1.00 0.00 H new ATOM 0 HB2 SER A 63 -3.664 -7.131 -7.007 1.00 0.00 H new ATOM 0 HB3 SER A 63 -4.076 -6.233 -8.454 1.00 0.00 H new ATOM 0 HG SER A 63 -1.875 -8.057 -8.415 1.00 0.00 H new ATOM 909 N PHE A 64 -0.900 -5.616 -5.549 1.00 0.00 N ATOM 910 CA PHE A 64 0.037 -6.083 -4.534 1.00 0.00 C ATOM 911 C PHE A 64 -0.589 -6.018 -3.144 1.00 0.00 C ATOM 912 O PHE A 64 -1.239 -5.034 -2.790 1.00 0.00 O ATOM 913 CB PHE A 64 1.318 -5.247 -4.568 1.00 0.00 C ATOM 914 CG PHE A 64 2.234 -5.506 -3.407 1.00 0.00 C ATOM 915 CD1 PHE A 64 2.100 -4.789 -2.229 1.00 0.00 C ATOM 916 CD2 PHE A 64 3.229 -6.466 -3.493 1.00 0.00 C ATOM 917 CE1 PHE A 64 2.943 -5.024 -1.159 1.00 0.00 C ATOM 918 CE2 PHE A 64 4.074 -6.707 -2.426 1.00 0.00 C ATOM 919 CZ PHE A 64 3.930 -5.985 -1.257 1.00 0.00 C ATOM 0 H PHE A 64 -1.330 -4.714 -5.343 1.00 0.00 H new ATOM 0 HA PHE A 64 0.283 -7.122 -4.754 1.00 0.00 H new ATOM 0 HB2 PHE A 64 1.853 -5.454 -5.495 1.00 0.00 H new ATOM 0 HB3 PHE A 64 1.052 -4.190 -4.582 1.00 0.00 H new ATOM 0 HD1 PHE A 64 1.328 -4.038 -2.146 1.00 0.00 H new ATOM 0 HD2 PHE A 64 3.346 -7.033 -4.405 1.00 0.00 H new ATOM 0 HE1 PHE A 64 2.830 -4.457 -0.247 1.00 0.00 H new ATOM 0 HE2 PHE A 64 4.846 -7.458 -2.506 1.00 0.00 H new ATOM 0 HZ PHE A 64 4.588 -6.172 -0.421 1.00 0.00 H new ATOM 929 N TYR A 65 -0.390 -7.073 -2.362 1.00 0.00 N ATOM 930 CA TYR A 65 -0.937 -7.138 -1.013 1.00 0.00 C ATOM 931 C TYR A 65 0.179 -7.172 0.027 1.00 0.00 C ATOM 932 O TYR A 65 0.977 -8.109 0.069 1.00 0.00 O ATOM 933 CB TYR A 65 -1.828 -8.372 -0.860 1.00 0.00 C ATOM 934 CG TYR A 65 -3.226 -8.181 -1.404 1.00 0.00 C ATOM 935 CD1 TYR A 65 -4.091 -7.252 -0.839 1.00 0.00 C ATOM 936 CD2 TYR A 65 -3.681 -8.929 -2.483 1.00 0.00 C ATOM 937 CE1 TYR A 65 -5.370 -7.074 -1.333 1.00 0.00 C ATOM 938 CE2 TYR A 65 -4.957 -8.756 -2.984 1.00 0.00 C ATOM 939 CZ TYR A 65 -5.797 -7.828 -2.405 1.00 0.00 C ATOM 940 OH TYR A 65 -7.070 -7.654 -2.900 1.00 0.00 O ATOM 0 H TYR A 65 0.146 -7.895 -2.640 1.00 0.00 H new ATOM 0 HA TYR A 65 -1.536 -6.242 -0.848 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -1.360 -9.213 -1.371 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -1.891 -8.636 0.196 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -3.759 -6.659 0.000 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -3.026 -9.658 -2.938 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -6.031 -6.349 -0.882 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -5.295 -9.344 -3.824 1.00 0.00 H new ATOM 0 HH TYR A 65 -7.213 -8.261 -3.656 1.00 0.00 H new ATOM 950 N CYS A 66 0.229 -6.142 0.865 1.00 0.00 N ATOM 951 CA CYS A 66 1.246 -6.051 1.906 1.00 0.00 C ATOM 952 C CYS A 66 1.280 -7.325 2.745 1.00 0.00 C ATOM 953 O CYS A 66 0.577 -8.291 2.453 1.00 0.00 O ATOM 954 CB CYS A 66 0.979 -4.842 2.804 1.00 0.00 C ATOM 955 SG CYS A 66 -0.457 -5.038 3.908 1.00 0.00 S ATOM 0 H CYS A 66 -0.423 -5.358 0.843 1.00 0.00 H new ATOM 0 HA CYS A 66 2.216 -5.929 1.423 1.00 0.00 H new ATOM 0 HB2 CYS A 66 1.865 -4.649 3.409 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.824 -3.964 2.177 1.00 0.00 H new ATOM 0 HG CYS A 66 -1.264 -4.031 3.753 1.00 0.00 H new ATOM 960 N GLU A 67 2.103 -7.317 3.789 1.00 0.00 N ATOM 961 CA GLU A 67 2.230 -8.472 4.671 1.00 0.00 C ATOM 962 C GLU A 67 1.030 -8.574 5.608 1.00 0.00 C ATOM 963 O GLU A 67 0.688 -9.660 6.078 1.00 0.00 O ATOM 964 CB GLU A 67 3.522 -8.380 5.485 1.00 0.00 C ATOM 965 CG GLU A 67 3.558 -7.197 6.438 1.00 0.00 C ATOM 966 CD GLU A 67 4.047 -5.926 5.772 1.00 0.00 C ATOM 967 OE1 GLU A 67 4.704 -6.025 4.714 1.00 0.00 O ATOM 968 OE2 GLU A 67 3.772 -4.832 6.308 1.00 0.00 O ATOM 0 H GLU A 67 2.692 -6.524 4.045 1.00 0.00 H new ATOM 0 HA GLU A 67 2.263 -9.369 4.052 1.00 0.00 H new ATOM 0 HB2 GLU A 67 3.648 -9.300 6.056 1.00 0.00 H new ATOM 0 HB3 GLU A 67 4.368 -8.311 4.801 1.00 0.00 H new ATOM 0 HG2 GLU A 67 2.559 -7.030 6.842 1.00 0.00 H new ATOM 0 HG3 GLU A 67 4.207 -7.434 7.281 1.00 0.00 H new ATOM 975 N ILE A 68 0.397 -7.437 5.875 1.00 0.00 N ATOM 976 CA ILE A 68 -0.764 -7.399 6.756 1.00 0.00 C ATOM 977 C ILE A 68 -2.007 -7.930 6.050 1.00 0.00 C ATOM 978 O ILE A 68 -2.946 -8.402 6.692 1.00 0.00 O ATOM 979 CB ILE A 68 -1.043 -5.970 7.258 1.00 0.00 C ATOM 980 CG1 ILE A 68 0.196 -5.397 7.948 1.00 0.00 C ATOM 981 CG2 ILE A 68 -2.234 -5.965 8.206 1.00 0.00 C ATOM 982 CD1 ILE A 68 0.311 -3.893 7.833 1.00 0.00 C ATOM 0 H ILE A 68 0.668 -6.530 5.494 1.00 0.00 H new ATOM 0 HA ILE A 68 -0.534 -8.036 7.610 1.00 0.00 H new ATOM 0 HB ILE A 68 -1.282 -5.340 6.401 1.00 0.00 H new ATOM 0 HG12 ILE A 68 0.174 -5.672 9.003 1.00 0.00 H new ATOM 0 HG13 ILE A 68 1.086 -5.855 7.517 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -2.419 -4.948 8.552 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -3.116 -6.337 7.684 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -2.021 -6.607 9.061 1.00 0.00 H new ATOM 0 HD11 ILE A 68 1.213 -3.557 8.345 1.00 0.00 H new ATOM 0 HD12 ILE A 68 0.365 -3.612 6.781 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -0.561 -3.425 8.290 1.00 0.00 H new ATOM 994 N CYS A 69 -2.007 -7.851 4.723 1.00 0.00 N ATOM 995 CA CYS A 69 -3.133 -8.324 3.928 1.00 0.00 C ATOM 996 C CYS A 69 -2.925 -9.774 3.498 1.00 0.00 C ATOM 997 O CYS A 69 -3.812 -10.612 3.654 1.00 0.00 O ATOM 998 CB CYS A 69 -3.322 -7.437 2.696 1.00 0.00 C ATOM 999 SG CYS A 69 -4.181 -5.867 3.035 1.00 0.00 S ATOM 0 H CYS A 69 -1.238 -7.463 4.176 1.00 0.00 H new ATOM 0 HA CYS A 69 -4.029 -8.272 4.546 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -2.345 -7.219 2.265 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -3.884 -7.992 1.945 1.00 0.00 H new ATOM 0 HG CYS A 69 -3.714 -4.939 2.253 1.00 0.00 H new ATOM 1004 N ARG A 70 -1.745 -10.060 2.956 1.00 0.00 N ATOM 1005 CA ARG A 70 -1.420 -11.407 2.502 1.00 0.00 C ATOM 1006 C ARG A 70 -1.596 -12.418 3.631 1.00 0.00 C ATOM 1007 O ARG A 70 -1.679 -13.624 3.392 1.00 0.00 O ATOM 1008 CB ARG A 70 0.015 -11.459 1.976 1.00 0.00 C ATOM 1009 CG ARG A 70 1.068 -11.315 3.063 1.00 0.00 C ATOM 1010 CD ARG A 70 1.481 -12.668 3.620 1.00 0.00 C ATOM 1011 NE ARG A 70 2.505 -13.309 2.798 1.00 0.00 N ATOM 1012 CZ ARG A 70 3.229 -14.347 3.203 1.00 0.00 C ATOM 1013 NH1 ARG A 70 3.042 -14.858 4.412 1.00 0.00 N ATOM 1014 NH2 ARG A 70 4.141 -14.875 2.398 1.00 0.00 N ATOM 0 H ARG A 70 -0.999 -9.378 2.821 1.00 0.00 H new ATOM 0 HA ARG A 70 -2.105 -11.666 1.695 1.00 0.00 H new ATOM 0 HB2 ARG A 70 0.168 -12.405 1.456 1.00 0.00 H new ATOM 0 HB3 ARG A 70 0.153 -10.666 1.241 1.00 0.00 H new ATOM 0 HG2 ARG A 70 1.942 -10.804 2.659 1.00 0.00 H new ATOM 0 HG3 ARG A 70 0.679 -10.692 3.868 1.00 0.00 H new ATOM 0 HD2 ARG A 70 1.857 -12.543 4.635 1.00 0.00 H new ATOM 0 HD3 ARG A 70 0.607 -13.317 3.682 1.00 0.00 H new ATOM 0 HE ARG A 70 2.673 -12.940 1.862 1.00 0.00 H new ATOM 0 HH11 ARG A 70 2.341 -14.454 5.033 1.00 0.00 H new ATOM 0 HH12 ARG A 70 3.599 -15.655 4.721 1.00 0.00 H new ATOM 0 HH21 ARG A 70 4.287 -14.484 1.467 1.00 0.00 H new ATOM 0 HH22 ARG A 70 4.696 -15.672 2.710 1.00 0.00 H new ATOM 1028 N LEU A 71 -1.652 -11.920 4.861 1.00 0.00 N ATOM 1029 CA LEU A 71 -1.817 -12.779 6.028 1.00 0.00 C ATOM 1030 C LEU A 71 -3.281 -13.161 6.220 1.00 0.00 C ATOM 1031 O LEU A 71 -3.594 -14.276 6.642 1.00 0.00 O ATOM 1032 CB LEU A 71 -1.293 -12.076 7.282 1.00 0.00 C ATOM 1033 CG LEU A 71 -2.306 -11.224 8.047 1.00 0.00 C ATOM 1034 CD1 LEU A 71 -3.087 -12.079 9.033 1.00 0.00 C ATOM 1035 CD2 LEU A 71 -1.606 -10.081 8.767 1.00 0.00 C ATOM 0 H LEU A 71 -1.586 -10.925 5.076 1.00 0.00 H new ATOM 0 HA LEU A 71 -1.241 -13.690 5.862 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -0.899 -12.833 7.960 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -0.456 -11.439 6.994 1.00 0.00 H new ATOM 0 HG LEU A 71 -3.009 -10.799 7.330 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -3.803 -11.455 9.568 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -3.620 -12.862 8.493 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -2.399 -12.534 9.745 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -2.343 -9.485 9.306 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -0.880 -10.486 9.472 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -1.093 -9.452 8.039 1.00 0.00 H new ATOM 1047 N THR A 72 -4.176 -12.230 5.906 1.00 0.00 N ATOM 1048 CA THR A 72 -5.608 -12.469 6.043 1.00 0.00 C ATOM 1049 C THR A 72 -6.163 -13.192 4.821 1.00 0.00 C ATOM 1050 O THR A 72 -7.227 -12.841 4.311 1.00 0.00 O ATOM 1051 CB THR A 72 -6.381 -11.152 6.241 1.00 0.00 C ATOM 1052 OG1 THR A 72 -6.154 -10.278 5.130 1.00 0.00 O ATOM 1053 CG2 THR A 72 -5.955 -10.463 7.529 1.00 0.00 C ATOM 0 H THR A 72 -3.935 -11.303 5.555 1.00 0.00 H new ATOM 0 HA THR A 72 -5.741 -13.096 6.925 1.00 0.00 H new ATOM 0 HB THR A 72 -7.443 -11.387 6.307 1.00 0.00 H new ATOM 0 HG1 THR A 72 -5.388 -10.601 4.611 1.00 0.00 H new ATOM 0 HG21 THR A 72 -6.514 -9.535 7.647 1.00 0.00 H new ATOM 0 HG22 THR A 72 -6.156 -11.119 8.376 1.00 0.00 H new ATOM 0 HG23 THR A 72 -4.889 -10.241 7.487 1.00 0.00 H new