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 -90:sc= 0.782 USER MOD Set 1.2: A 38 CYS SG : rot 140:sc= -0.417 USER MOD Set 1.3: A 66 CYS SG : rot -135:sc= 0.22 USER MOD Set 1.4: A 69 CYS SG : rot 147:sc= 0.757 USER MOD Set 2.1: A 19 CYS SG : rot -178:sc= 0.187 USER MOD Set 2.2: A 21 CYS SG : rot -88:sc= 0.579 USER MOD Set 2.3: A 30 MET CE :methyl -138:sc= -0.515 (180deg=-1.06) USER MOD Set 2.4: A 43 HIS : no HD1:sc= -0.0948 X(o=-1.2,f=-1.5) USER MOD Set 2.5: A 46 CYS SG : rot -150:sc= -1.36 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -5.83! C(o=-5.8!,f=-9.3!) USER MOD Single : A 24 SER OG : rot -57:sc= 0.0506 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.105 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 39 HIS : no HD1:sc= -0.545 X(o=-0.55,f=-0.94) USER MOD Single : A 42 GLN : amide:sc= -4.42! K(o=-4.4!,f=-2.6) USER MOD Single : A 63 SER OG : rot 43:sc= 0.615 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot 21:sc= 0.353 USER MOD ----------------------------------------------------------------- ATOM 192 N LYS A 16 0.654 6.557 5.096 1.00 0.00 N ATOM 193 CA LYS A 16 0.666 5.707 6.281 1.00 0.00 C ATOM 194 C LYS A 16 2.052 5.113 6.511 1.00 0.00 C ATOM 195 O LYS A 16 2.678 5.354 7.543 1.00 0.00 O ATOM 196 CB LYS A 16 -0.364 4.584 6.138 1.00 0.00 C ATOM 197 CG LYS A 16 -0.339 3.586 7.283 1.00 0.00 C ATOM 198 CD LYS A 16 -1.054 4.127 8.510 1.00 0.00 C ATOM 199 CE LYS A 16 -0.834 3.235 9.722 1.00 0.00 C ATOM 200 NZ LYS A 16 -1.575 3.729 10.916 1.00 0.00 N ATOM 0 HA LYS A 16 0.407 6.323 7.142 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.360 5.022 6.071 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.185 4.055 5.202 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.811 2.656 6.966 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.694 3.349 7.538 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.695 5.133 8.727 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.122 4.207 8.305 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.156 2.220 9.489 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.231 3.187 9.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.399 3.094 11.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.250 4.688 11.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.594 3.750 10.708 1.00 0.00 H new ATOM 214 N VAL A 17 2.527 4.337 5.542 1.00 0.00 N ATOM 215 CA VAL A 17 3.841 3.712 5.638 1.00 0.00 C ATOM 216 C VAL A 17 3.826 2.551 6.626 1.00 0.00 C ATOM 217 O VAL A 17 4.624 2.509 7.562 1.00 0.00 O ATOM 218 CB VAL A 17 4.915 4.727 6.071 1.00 0.00 C ATOM 219 CG1 VAL A 17 6.307 4.188 5.777 1.00 0.00 C ATOM 220 CG2 VAL A 17 4.695 6.063 5.380 1.00 0.00 C ATOM 0 H VAL A 17 2.022 4.126 4.682 1.00 0.00 H new ATOM 0 HA VAL A 17 4.087 3.337 4.645 1.00 0.00 H new ATOM 0 HB VAL A 17 4.831 4.883 7.147 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.053 4.918 6.089 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.459 3.257 6.323 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.407 4.002 4.708 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.463 6.768 5.698 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.751 5.928 4.300 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.712 6.453 5.646 1.00 0.00 H new ATOM 230 N ARG A 18 2.912 1.610 6.410 1.00 0.00 N ATOM 231 CA ARG A 18 2.793 0.448 7.283 1.00 0.00 C ATOM 232 C ARG A 18 3.810 -0.624 6.903 1.00 0.00 C ATOM 233 O ARG A 18 3.517 -1.819 6.951 1.00 0.00 O ATOM 234 CB ARG A 18 1.378 -0.129 7.209 1.00 0.00 C ATOM 235 CG ARG A 18 0.434 0.435 8.259 1.00 0.00 C ATOM 236 CD ARG A 18 0.862 0.037 9.663 1.00 0.00 C ATOM 237 NE ARG A 18 0.932 -1.413 9.823 1.00 0.00 N ATOM 238 CZ ARG A 18 0.817 -2.029 10.994 1.00 0.00 C ATOM 239 NH1 ARG A 18 0.626 -1.326 12.101 1.00 0.00 N ATOM 240 NH2 ARG A 18 0.892 -3.353 11.058 1.00 0.00 N ATOM 0 H ARG A 18 2.244 1.630 5.639 1.00 0.00 H new ATOM 0 HA ARG A 18 2.994 0.771 8.305 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.966 0.068 6.219 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.430 -1.212 7.323 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.407 1.522 8.180 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.578 0.077 8.070 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.836 0.473 9.882 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.158 0.448 10.387 1.00 0.00 H new ATOM 0 HE ARG A 18 1.077 -1.984 8.990 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.567 -0.309 12.055 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.538 -1.802 12.999 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.038 -3.897 10.208 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.804 -3.826 11.957 1.00 0.00 H new ATOM 254 N CYS A 19 5.008 -0.189 6.526 1.00 0.00 N ATOM 255 CA CYS A 19 6.069 -1.109 6.137 1.00 0.00 C ATOM 256 C CYS A 19 6.469 -2.004 7.307 1.00 0.00 C ATOM 257 O CYS A 19 6.184 -1.695 8.464 1.00 0.00 O ATOM 258 CB CYS A 19 7.288 -0.332 5.635 1.00 0.00 C ATOM 259 SG CYS A 19 8.262 -1.212 4.372 1.00 0.00 S ATOM 0 H CYS A 19 5.268 0.796 6.482 1.00 0.00 H new ATOM 0 HA CYS A 19 5.692 -1.740 5.332 1.00 0.00 H new ATOM 0 HB2 CYS A 19 6.954 0.620 5.223 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.934 -0.103 6.483 1.00 0.00 H new ATOM 0 HG CYS A 19 9.291 -0.491 4.037 1.00 0.00 H new ATOM 264 N VAL A 20 7.132 -3.113 6.997 1.00 0.00 N ATOM 265 CA VAL A 20 7.573 -4.052 8.021 1.00 0.00 C ATOM 266 C VAL A 20 8.827 -3.549 8.726 1.00 0.00 C ATOM 267 O VAL A 20 8.918 -3.578 9.953 1.00 0.00 O ATOM 268 CB VAL A 20 7.856 -5.443 7.423 1.00 0.00 C ATOM 269 CG1 VAL A 20 6.579 -6.057 6.870 1.00 0.00 C ATOM 270 CG2 VAL A 20 8.925 -5.351 6.345 1.00 0.00 C ATOM 0 H VAL A 20 7.376 -3.383 6.044 1.00 0.00 H new ATOM 0 HA VAL A 20 6.762 -4.134 8.745 1.00 0.00 H new ATOM 0 HB VAL A 20 8.227 -6.092 8.216 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.799 -7.039 6.452 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.848 -6.159 7.672 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.174 -5.413 6.090 1.00 0.00 H new ATOM 0 HG21 VAL A 20 9.113 -6.343 5.933 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.585 -4.687 5.551 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.845 -4.958 6.778 1.00 0.00 H new ATOM 280 N CYS A 21 9.794 -3.085 7.940 1.00 0.00 N ATOM 281 CA CYS A 21 11.045 -2.574 8.487 1.00 0.00 C ATOM 282 C CYS A 21 10.799 -1.808 9.784 1.00 0.00 C ATOM 283 O CYS A 21 11.637 -1.805 10.684 1.00 0.00 O ATOM 284 CB CYS A 21 11.738 -1.666 7.469 1.00 0.00 C ATOM 285 SG CYS A 21 10.779 -0.183 7.022 1.00 0.00 S ATOM 0 H CYS A 21 9.735 -3.053 6.922 1.00 0.00 H new ATOM 0 HA CYS A 21 11.691 -3.424 8.705 1.00 0.00 H new ATOM 0 HB2 CYS A 21 12.702 -1.355 7.872 1.00 0.00 H new ATOM 0 HB3 CYS A 21 11.941 -2.240 6.565 1.00 0.00 H new ATOM 0 HG CYS A 21 9.992 -0.459 6.025 1.00 0.00 H new ATOM 290 N GLY A 22 9.642 -1.158 9.871 1.00 0.00 N ATOM 291 CA GLY A 22 9.306 -0.398 11.060 1.00 0.00 C ATOM 292 C GLY A 22 9.395 1.099 10.835 1.00 0.00 C ATOM 293 O GLY A 22 8.775 1.879 11.557 1.00 0.00 O ATOM 0 H GLY A 22 8.932 -1.145 9.139 1.00 0.00 H new ATOM 0 HA2 GLY A 22 8.296 -0.655 11.379 1.00 0.00 H new ATOM 0 HA3 GLY A 22 9.978 -0.681 11.870 1.00 0.00 H new ATOM 297 N ASN A 23 10.170 1.500 9.833 1.00 0.00 N ATOM 298 CA ASN A 23 10.340 2.914 9.517 1.00 0.00 C ATOM 299 C ASN A 23 9.031 3.522 9.021 1.00 0.00 C ATOM 300 O ASN A 23 8.312 2.912 8.229 1.00 0.00 O ATOM 301 CB ASN A 23 11.431 3.094 8.460 1.00 0.00 C ATOM 302 CG ASN A 23 12.108 4.448 8.553 1.00 0.00 C ATOM 303 OD1 ASN A 23 11.450 5.472 8.736 1.00 0.00 O ATOM 304 ND2 ASN A 23 13.430 4.458 8.427 1.00 0.00 N ATOM 0 H ASN A 23 10.690 0.867 9.226 1.00 0.00 H new ATOM 0 HA ASN A 23 10.638 3.431 10.429 1.00 0.00 H new ATOM 0 HB2 ASN A 23 12.178 2.309 8.575 1.00 0.00 H new ATOM 0 HB3 ASN A 23 10.995 2.976 7.468 1.00 0.00 H new ATOM 0 HD21 ASN A 23 13.941 5.339 8.481 1.00 0.00 H new ATOM 0 HD22 ASN A 23 13.935 3.584 8.276 1.00 0.00 H new ATOM 311 N SER A 24 8.728 4.727 9.492 1.00 0.00 N ATOM 312 CA SER A 24 7.505 5.416 9.100 1.00 0.00 C ATOM 313 C SER A 24 7.818 6.608 8.200 1.00 0.00 C ATOM 314 O SER A 24 7.192 7.664 8.307 1.00 0.00 O ATOM 315 CB SER A 24 6.739 5.885 10.338 1.00 0.00 C ATOM 316 OG SER A 24 5.381 6.149 10.028 1.00 0.00 O ATOM 0 H SER A 24 9.313 5.247 10.146 1.00 0.00 H new ATOM 0 HA SER A 24 6.885 4.714 8.542 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.796 5.123 11.115 1.00 0.00 H new ATOM 0 HB3 SER A 24 7.205 6.785 10.739 1.00 0.00 H new ATOM 0 HG SER A 24 5.333 6.818 9.314 1.00 0.00 H new ATOM 322 N LEU A 25 8.791 6.432 7.313 1.00 0.00 N ATOM 323 CA LEU A 25 9.189 7.492 6.393 1.00 0.00 C ATOM 324 C LEU A 25 8.682 7.208 4.983 1.00 0.00 C ATOM 325 O LEU A 25 8.179 6.121 4.701 1.00 0.00 O ATOM 326 CB LEU A 25 10.711 7.639 6.380 1.00 0.00 C ATOM 327 CG LEU A 25 11.477 6.618 5.536 1.00 0.00 C ATOM 328 CD1 LEU A 25 11.614 7.107 4.103 1.00 0.00 C ATOM 329 CD2 LEU A 25 12.846 6.345 6.142 1.00 0.00 C ATOM 0 H LEU A 25 9.319 5.565 7.211 1.00 0.00 H new ATOM 0 HA LEU A 25 8.743 8.425 6.738 1.00 0.00 H new ATOM 0 HB2 LEU A 25 10.957 8.637 6.018 1.00 0.00 H new ATOM 0 HB3 LEU A 25 11.071 7.575 7.407 1.00 0.00 H new ATOM 0 HG LEU A 25 10.913 5.685 5.528 1.00 0.00 H new ATOM 0 HD11 LEU A 25 12.161 6.368 3.517 1.00 0.00 H new ATOM 0 HD12 LEU A 25 10.623 7.251 3.671 1.00 0.00 H new ATOM 0 HD13 LEU A 25 12.156 8.053 4.092 1.00 0.00 H new ATOM 0 HD21 LEU A 25 13.377 5.617 5.529 1.00 0.00 H new ATOM 0 HD22 LEU A 25 13.418 7.272 6.181 1.00 0.00 H new ATOM 0 HD23 LEU A 25 12.725 5.950 7.151 1.00 0.00 H new ATOM 341 N GLU A 26 8.819 8.193 4.100 1.00 0.00 N ATOM 342 CA GLU A 26 8.376 8.047 2.719 1.00 0.00 C ATOM 343 C GLU A 26 9.474 8.471 1.747 1.00 0.00 C ATOM 344 O GLU A 26 10.315 9.311 2.070 1.00 0.00 O ATOM 345 CB GLU A 26 7.115 8.878 2.474 1.00 0.00 C ATOM 346 CG GLU A 26 6.024 8.647 3.506 1.00 0.00 C ATOM 347 CD GLU A 26 6.252 9.433 4.782 1.00 0.00 C ATOM 348 OE1 GLU A 26 7.035 10.406 4.747 1.00 0.00 O ATOM 349 OE2 GLU A 26 5.650 9.075 5.816 1.00 0.00 O ATOM 0 H GLU A 26 9.233 9.100 4.317 1.00 0.00 H new ATOM 0 HA GLU A 26 8.149 6.995 2.547 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.382 9.935 2.470 1.00 0.00 H new ATOM 0 HB3 GLU A 26 6.723 8.644 1.484 1.00 0.00 H new ATOM 0 HG2 GLU A 26 5.061 8.926 3.079 1.00 0.00 H new ATOM 0 HG3 GLU A 26 5.972 7.584 3.743 1.00 0.00 H new ATOM 356 N THR A 27 9.461 7.883 0.555 1.00 0.00 N ATOM 357 CA THR A 27 10.455 8.198 -0.463 1.00 0.00 C ATOM 358 C THR A 27 9.824 8.250 -1.850 1.00 0.00 C ATOM 359 O THR A 27 8.609 8.109 -1.996 1.00 0.00 O ATOM 360 CB THR A 27 11.598 7.165 -0.470 1.00 0.00 C ATOM 361 OG1 THR A 27 11.070 5.852 -0.689 1.00 0.00 O ATOM 362 CG2 THR A 27 12.364 7.197 0.844 1.00 0.00 C ATOM 0 H THR A 27 8.773 7.186 0.271 1.00 0.00 H new ATOM 0 HA THR A 27 10.862 9.178 -0.215 1.00 0.00 H new ATOM 0 HB THR A 27 12.284 7.420 -1.278 1.00 0.00 H new ATOM 0 HG1 THR A 27 11.803 5.201 -0.694 1.00 0.00 H new ATOM 0 HG21 THR A 27 13.166 6.459 0.816 1.00 0.00 H new ATOM 0 HG22 THR A 27 12.789 8.190 0.993 1.00 0.00 H new ATOM 0 HG23 THR A 27 11.687 6.965 1.666 1.00 0.00 H new ATOM 370 N ASP A 28 10.656 8.452 -2.866 1.00 0.00 N ATOM 371 CA ASP A 28 10.179 8.521 -4.243 1.00 0.00 C ATOM 372 C ASP A 28 10.031 7.124 -4.837 1.00 0.00 C ATOM 373 O ASP A 28 10.382 6.890 -5.994 1.00 0.00 O ATOM 374 CB ASP A 28 11.138 9.353 -5.096 1.00 0.00 C ATOM 375 CG ASP A 28 10.438 10.033 -6.256 1.00 0.00 C ATOM 376 OD1 ASP A 28 9.657 10.975 -6.009 1.00 0.00 O ATOM 377 OD2 ASP A 28 10.671 9.622 -7.413 1.00 0.00 O ATOM 0 H ASP A 28 11.664 8.571 -2.762 1.00 0.00 H new ATOM 0 HA ASP A 28 9.200 9.000 -4.239 1.00 0.00 H new ATOM 0 HB2 ASP A 28 11.615 10.107 -4.470 1.00 0.00 H new ATOM 0 HB3 ASP A 28 11.930 8.710 -5.480 1.00 0.00 H new ATOM 382 N SER A 29 9.511 6.198 -4.038 1.00 0.00 N ATOM 383 CA SER A 29 9.321 4.822 -4.483 1.00 0.00 C ATOM 384 C SER A 29 8.599 4.001 -3.419 1.00 0.00 C ATOM 385 O SER A 29 9.146 3.731 -2.351 1.00 0.00 O ATOM 386 CB SER A 29 10.671 4.180 -4.810 1.00 0.00 C ATOM 387 OG SER A 29 10.536 3.199 -5.824 1.00 0.00 O ATOM 0 H SER A 29 9.214 6.376 -3.079 1.00 0.00 H new ATOM 0 HA SER A 29 8.706 4.838 -5.383 1.00 0.00 H new ATOM 0 HB2 SER A 29 11.374 4.948 -5.134 1.00 0.00 H new ATOM 0 HB3 SER A 29 11.088 3.724 -3.912 1.00 0.00 H new ATOM 0 HG SER A 29 11.412 2.805 -6.016 1.00 0.00 H new ATOM 393 N MET A 30 7.366 3.609 -3.720 1.00 0.00 N ATOM 394 CA MET A 30 6.568 2.818 -2.791 1.00 0.00 C ATOM 395 C MET A 30 5.414 2.130 -3.514 1.00 0.00 C ATOM 396 O MET A 30 4.968 2.587 -4.567 1.00 0.00 O ATOM 397 CB MET A 30 6.025 3.704 -1.668 1.00 0.00 C ATOM 398 CG MET A 30 7.111 4.414 -0.876 1.00 0.00 C ATOM 399 SD MET A 30 6.459 5.319 0.540 1.00 0.00 S ATOM 400 CE MET A 30 6.508 4.051 1.804 1.00 0.00 C ATOM 0 H MET A 30 6.898 3.826 -4.600 1.00 0.00 H new ATOM 0 HA MET A 30 7.212 2.052 -2.360 1.00 0.00 H new ATOM 0 HB2 MET A 30 5.353 4.448 -2.096 1.00 0.00 H new ATOM 0 HB3 MET A 30 5.432 3.092 -0.988 1.00 0.00 H new ATOM 0 HG2 MET A 30 7.840 3.682 -0.530 1.00 0.00 H new ATOM 0 HG3 MET A 30 7.640 5.105 -1.532 1.00 0.00 H new ATOM 0 HE1 MET A 30 5.595 4.094 2.398 1.00 0.00 H new ATOM 0 HE2 MET A 30 6.589 3.071 1.333 1.00 0.00 H new ATOM 0 HE3 MET A 30 7.370 4.215 2.451 1.00 0.00 H new ATOM 410 N ILE A 31 4.935 1.030 -2.943 1.00 0.00 N ATOM 411 CA ILE A 31 3.833 0.281 -3.533 1.00 0.00 C ATOM 412 C ILE A 31 2.590 0.347 -2.653 1.00 0.00 C ATOM 413 O ILE A 31 2.659 0.114 -1.447 1.00 0.00 O ATOM 414 CB ILE A 31 4.212 -1.195 -3.757 1.00 0.00 C ATOM 415 CG1 ILE A 31 4.765 -1.804 -2.467 1.00 0.00 C ATOM 416 CG2 ILE A 31 5.226 -1.316 -4.884 1.00 0.00 C ATOM 417 CD1 ILE A 31 5.186 -3.250 -2.613 1.00 0.00 C ATOM 0 H ILE A 31 5.293 0.638 -2.072 1.00 0.00 H new ATOM 0 HA ILE A 31 3.618 0.743 -4.497 1.00 0.00 H new ATOM 0 HB ILE A 31 3.315 -1.746 -4.041 1.00 0.00 H new ATOM 0 HG12 ILE A 31 5.621 -1.217 -2.135 1.00 0.00 H new ATOM 0 HG13 ILE A 31 4.007 -1.732 -1.687 1.00 0.00 H new ATOM 0 HG21 ILE A 31 5.484 -2.365 -5.030 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.798 -0.916 -5.803 1.00 0.00 H new ATOM 0 HG23 ILE A 31 6.124 -0.754 -4.627 1.00 0.00 H new ATOM 0 HD11 ILE A 31 5.568 -3.616 -1.660 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.328 -3.850 -2.915 1.00 0.00 H new ATOM 0 HD13 ILE A 31 5.966 -3.327 -3.370 1.00 0.00 H new ATOM 429 N GLN A 32 1.454 0.664 -3.266 1.00 0.00 N ATOM 430 CA GLN A 32 0.194 0.760 -2.537 1.00 0.00 C ATOM 431 C GLN A 32 -0.535 -0.580 -2.533 1.00 0.00 C ATOM 432 O GLN A 32 -0.493 -1.325 -3.513 1.00 0.00 O ATOM 433 CB GLN A 32 -0.697 1.837 -3.157 1.00 0.00 C ATOM 434 CG GLN A 32 -1.723 2.408 -2.190 1.00 0.00 C ATOM 435 CD GLN A 32 -2.245 3.762 -2.627 1.00 0.00 C ATOM 436 OE1 GLN A 32 -2.275 4.075 -3.818 1.00 0.00 O ATOM 437 NE2 GLN A 32 -2.662 4.576 -1.664 1.00 0.00 N ATOM 0 H GLN A 32 1.380 0.859 -4.265 1.00 0.00 H new ATOM 0 HA GLN A 32 0.419 1.034 -1.506 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.069 2.647 -3.528 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.216 1.416 -4.018 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.558 1.713 -2.099 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.274 2.498 -1.201 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.620 4.277 -0.690 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.025 5.500 -1.899 1.00 0.00 H new ATOM 446 N CYS A 33 -1.203 -0.881 -1.425 1.00 0.00 N ATOM 447 CA CYS A 33 -1.941 -2.131 -1.292 1.00 0.00 C ATOM 448 C CYS A 33 -3.212 -2.105 -2.137 1.00 0.00 C ATOM 449 O CYS A 33 -3.990 -1.154 -2.075 1.00 0.00 O ATOM 450 CB CYS A 33 -2.296 -2.385 0.175 1.00 0.00 C ATOM 451 SG CYS A 33 -2.861 -4.082 0.520 1.00 0.00 S ATOM 0 H CYS A 33 -1.248 -0.276 -0.605 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.304 -2.940 -1.650 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.423 -2.172 0.791 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.076 -1.686 0.475 1.00 0.00 H new ATOM 0 HG CYS A 33 -4.152 -4.146 0.383 1.00 0.00 H new ATOM 456 N GLU A 34 -3.413 -3.156 -2.925 1.00 0.00 N ATOM 457 CA GLU A 34 -4.589 -3.253 -3.782 1.00 0.00 C ATOM 458 C GLU A 34 -5.861 -2.943 -2.999 1.00 0.00 C ATOM 459 O GLU A 34 -6.742 -2.232 -3.482 1.00 0.00 O ATOM 460 CB GLU A 34 -4.684 -4.650 -4.399 1.00 0.00 C ATOM 461 CG GLU A 34 -3.556 -4.967 -5.366 1.00 0.00 C ATOM 462 CD GLU A 34 -3.304 -3.846 -6.356 1.00 0.00 C ATOM 463 OE1 GLU A 34 -2.578 -2.894 -6.001 1.00 0.00 O ATOM 464 OE2 GLU A 34 -3.833 -3.921 -7.485 1.00 0.00 O ATOM 0 H GLU A 34 -2.778 -3.952 -2.988 1.00 0.00 H new ATOM 0 HA GLU A 34 -4.487 -2.517 -4.580 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -4.685 -5.391 -3.600 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -5.636 -4.743 -4.922 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -2.643 -5.161 -4.803 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -3.795 -5.881 -5.910 1.00 0.00 H new ATOM 471 N ASP A 35 -5.948 -3.482 -1.788 1.00 0.00 N ATOM 472 CA ASP A 35 -7.112 -3.263 -0.936 1.00 0.00 C ATOM 473 C ASP A 35 -7.428 -1.775 -0.820 1.00 0.00 C ATOM 474 O ASP A 35 -6.540 -0.937 -0.665 1.00 0.00 O ATOM 475 CB ASP A 35 -6.872 -3.856 0.454 1.00 0.00 C ATOM 476 CG ASP A 35 -8.164 -4.125 1.199 1.00 0.00 C ATOM 477 OD1 ASP A 35 -8.800 -5.166 0.928 1.00 0.00 O ATOM 478 OD2 ASP A 35 -8.540 -3.296 2.054 1.00 0.00 O ATOM 0 H ASP A 35 -5.227 -4.073 -1.374 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.966 -3.763 -1.393 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.311 -4.786 0.357 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -6.256 -3.171 1.037 1.00 0.00 H new ATOM 483 N PRO A 36 -8.724 -1.438 -0.899 1.00 0.00 N ATOM 484 CA PRO A 36 -9.188 -0.050 -0.805 1.00 0.00 C ATOM 485 C PRO A 36 -9.022 0.524 0.598 1.00 0.00 C ATOM 486 O PRO A 36 -8.457 1.603 0.774 1.00 0.00 O ATOM 487 CB PRO A 36 -10.671 -0.146 -1.172 1.00 0.00 C ATOM 488 CG PRO A 36 -11.056 -1.544 -0.828 1.00 0.00 C ATOM 489 CD PRO A 36 -9.836 -2.385 -1.083 1.00 0.00 C ATOM 0 HA PRO A 36 -8.617 0.615 -1.453 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.265 0.577 -0.613 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.831 0.060 -2.230 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.370 -1.617 0.213 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.895 -1.879 -1.438 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.771 -3.221 -0.386 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.842 -2.807 -2.088 1.00 0.00 H new ATOM 497 N ARG A 37 -9.518 -0.205 1.592 1.00 0.00 N ATOM 498 CA ARG A 37 -9.425 0.232 2.980 1.00 0.00 C ATOM 499 C ARG A 37 -7.969 0.327 3.424 1.00 0.00 C ATOM 500 O ARG A 37 -7.567 1.295 4.070 1.00 0.00 O ATOM 501 CB ARG A 37 -10.186 -0.731 3.893 1.00 0.00 C ATOM 502 CG ARG A 37 -11.661 -0.860 3.548 1.00 0.00 C ATOM 503 CD ARG A 37 -12.424 -1.604 4.633 1.00 0.00 C ATOM 504 NE ARG A 37 -12.702 -0.753 5.788 1.00 0.00 N ATOM 505 CZ ARG A 37 -13.678 -0.989 6.656 1.00 0.00 C ATOM 506 NH1 ARG A 37 -14.466 -2.045 6.502 1.00 0.00 N ATOM 507 NH2 ARG A 37 -13.868 -0.169 7.682 1.00 0.00 N ATOM 0 H ARG A 37 -9.988 -1.101 1.462 1.00 0.00 H new ATOM 0 HA ARG A 37 -9.874 1.222 3.053 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -9.721 -1.715 3.837 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -10.091 -0.392 4.925 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -12.092 0.132 3.413 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -11.769 -1.386 2.600 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -13.363 -1.979 4.224 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -11.847 -2.472 4.952 1.00 0.00 H new ATOM 0 HE ARG A 37 -12.114 0.067 5.935 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -14.323 -2.678 5.715 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -15.215 -2.224 7.171 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -13.264 0.644 7.804 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -14.618 -0.351 8.348 1.00 0.00 H new ATOM 521 N CYS A 38 -7.182 -0.685 3.074 1.00 0.00 N ATOM 522 CA CYS A 38 -5.770 -0.718 3.436 1.00 0.00 C ATOM 523 C CYS A 38 -5.020 0.454 2.809 1.00 0.00 C ATOM 524 O CYS A 38 -4.531 1.339 3.511 1.00 0.00 O ATOM 525 CB CYS A 38 -5.138 -2.039 2.992 1.00 0.00 C ATOM 526 SG CYS A 38 -3.698 -2.545 3.986 1.00 0.00 S ATOM 0 H CYS A 38 -7.499 -1.494 2.539 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.697 -0.635 4.520 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.892 -2.824 3.039 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.833 -1.951 1.949 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.739 -3.829 4.187 1.00 0.00 H new ATOM 531 N HIS A 39 -4.934 0.452 1.482 1.00 0.00 N ATOM 532 CA HIS A 39 -4.245 1.515 0.759 1.00 0.00 C ATOM 533 C HIS A 39 -3.012 1.983 1.527 1.00 0.00 C ATOM 534 O HIS A 39 -2.708 3.175 1.566 1.00 0.00 O ATOM 535 CB HIS A 39 -5.189 2.694 0.521 1.00 0.00 C ATOM 536 CG HIS A 39 -5.953 2.599 -0.764 1.00 0.00 C ATOM 537 ND1 HIS A 39 -7.092 3.335 -1.018 1.00 0.00 N ATOM 538 CD2 HIS A 39 -5.735 1.851 -1.870 1.00 0.00 C ATOM 539 CE1 HIS A 39 -7.542 3.041 -2.225 1.00 0.00 C ATOM 540 NE2 HIS A 39 -6.736 2.144 -2.763 1.00 0.00 N ATOM 0 H HIS A 39 -5.333 -0.274 0.886 1.00 0.00 H new ATOM 0 HA HIS A 39 -3.923 1.117 -0.203 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -5.894 2.757 1.350 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -4.611 3.618 0.523 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -4.925 1.153 -2.022 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -8.420 3.463 -2.692 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -6.840 1.735 -3.692 1.00 0.00 H new ATOM 549 N VAL A 40 -2.306 1.036 2.136 1.00 0.00 N ATOM 550 CA VAL A 40 -1.106 1.350 2.902 1.00 0.00 C ATOM 551 C VAL A 40 0.120 1.422 1.998 1.00 0.00 C ATOM 552 O VAL A 40 0.157 0.803 0.935 1.00 0.00 O ATOM 553 CB VAL A 40 -0.855 0.306 4.006 1.00 0.00 C ATOM 554 CG1 VAL A 40 -1.992 0.314 5.017 1.00 0.00 C ATOM 555 CG2 VAL A 40 -0.679 -1.078 3.400 1.00 0.00 C ATOM 0 H VAL A 40 -2.544 0.045 2.114 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.271 2.323 3.364 1.00 0.00 H new ATOM 0 HB VAL A 40 0.065 0.569 4.528 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.797 -0.430 5.789 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.066 1.301 5.474 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.929 0.077 4.513 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.503 -1.803 4.194 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -1.580 -1.352 2.852 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.172 -1.071 2.719 1.00 0.00 H new ATOM 565 N TRP A 41 1.121 2.181 2.428 1.00 0.00 N ATOM 566 CA TRP A 41 2.350 2.334 1.657 1.00 0.00 C ATOM 567 C TRP A 41 3.451 1.431 2.203 1.00 0.00 C ATOM 568 O TRP A 41 3.608 1.294 3.416 1.00 0.00 O ATOM 569 CB TRP A 41 2.812 3.792 1.679 1.00 0.00 C ATOM 570 CG TRP A 41 1.906 4.713 0.920 1.00 0.00 C ATOM 571 CD1 TRP A 41 0.862 5.436 1.425 1.00 0.00 C ATOM 572 CD2 TRP A 41 1.962 5.009 -0.480 1.00 0.00 C ATOM 573 NE1 TRP A 41 0.266 6.163 0.423 1.00 0.00 N ATOM 574 CE2 TRP A 41 0.922 5.920 -0.755 1.00 0.00 C ATOM 575 CE3 TRP A 41 2.789 4.596 -1.527 1.00 0.00 C ATOM 576 CZ2 TRP A 41 0.691 6.420 -2.033 1.00 0.00 C ATOM 577 CZ3 TRP A 41 2.558 5.093 -2.795 1.00 0.00 C ATOM 578 CH2 TRP A 41 1.516 5.998 -3.039 1.00 0.00 C ATOM 0 H TRP A 41 1.106 2.700 3.306 1.00 0.00 H new ATOM 0 HA TRP A 41 2.143 2.041 0.628 1.00 0.00 H new ATOM 0 HB2 TRP A 41 2.878 4.129 2.713 1.00 0.00 H new ATOM 0 HB3 TRP A 41 3.816 3.854 1.259 1.00 0.00 H new ATOM 0 HD1 TRP A 41 0.551 5.436 2.459 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -0.535 6.783 0.538 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.595 3.900 -1.348 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -0.112 7.117 -2.224 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 3.191 4.779 -3.612 1.00 0.00 H new ATOM 0 HH2 TRP A 41 1.361 6.370 -4.041 1.00 0.00 H new ATOM 589 N GLN A 42 4.209 0.818 1.300 1.00 0.00 N ATOM 590 CA GLN A 42 5.295 -0.072 1.693 1.00 0.00 C ATOM 591 C GLN A 42 6.504 0.107 0.780 1.00 0.00 C ATOM 592 O GLN A 42 6.420 -0.114 -0.429 1.00 0.00 O ATOM 593 CB GLN A 42 4.827 -1.528 1.658 1.00 0.00 C ATOM 594 CG GLN A 42 4.068 -1.953 2.905 1.00 0.00 C ATOM 595 CD GLN A 42 4.124 -3.450 3.141 1.00 0.00 C ATOM 596 OE1 GLN A 42 3.962 -4.242 2.212 1.00 0.00 O ATOM 597 NE2 GLN A 42 4.354 -3.845 4.387 1.00 0.00 N ATOM 0 H GLN A 42 4.091 0.921 0.292 1.00 0.00 H new ATOM 0 HA GLN A 42 5.590 0.184 2.711 1.00 0.00 H new ATOM 0 HB2 GLN A 42 4.189 -1.675 0.787 1.00 0.00 H new ATOM 0 HB3 GLN A 42 5.694 -2.177 1.532 1.00 0.00 H new ATOM 0 HG2 GLN A 42 4.482 -1.437 3.771 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.027 -1.642 2.816 1.00 0.00 H new ATOM 0 HE21 GLN A 42 4.482 -3.153 5.126 1.00 0.00 H new ATOM 0 HE22 GLN A 42 4.402 -4.840 4.606 1.00 0.00 H new ATOM 606 N HIS A 43 7.627 0.510 1.366 1.00 0.00 N ATOM 607 CA HIS A 43 8.853 0.720 0.605 1.00 0.00 C ATOM 608 C HIS A 43 9.031 -0.369 -0.449 1.00 0.00 C ATOM 609 O HIS A 43 8.646 -1.519 -0.239 1.00 0.00 O ATOM 610 CB HIS A 43 10.062 0.742 1.541 1.00 0.00 C ATOM 611 CG HIS A 43 10.110 1.948 2.428 1.00 0.00 C ATOM 612 ND1 HIS A 43 10.336 1.875 3.786 1.00 0.00 N ATOM 613 CD2 HIS A 43 9.961 3.263 2.143 1.00 0.00 C ATOM 614 CE1 HIS A 43 10.323 3.092 4.299 1.00 0.00 C ATOM 615 NE2 HIS A 43 10.098 3.953 3.323 1.00 0.00 N ATOM 0 H HIS A 43 7.713 0.698 2.365 1.00 0.00 H new ATOM 0 HA HIS A 43 8.777 1.682 0.099 1.00 0.00 H new ATOM 0 HB2 HIS A 43 10.048 -0.155 2.161 1.00 0.00 H new ATOM 0 HB3 HIS A 43 10.974 0.703 0.945 1.00 0.00 H new ATOM 0 HD2 HIS A 43 9.770 3.690 1.170 1.00 0.00 H new ATOM 0 HE1 HIS A 43 10.471 3.341 5.339 1.00 0.00 H new ATOM 0 HE2 HIS A 43 10.036 4.966 3.428 1.00 0.00 H new ATOM 623 N VAL A 44 9.618 0.001 -1.583 1.00 0.00 N ATOM 624 CA VAL A 44 9.847 -0.943 -2.669 1.00 0.00 C ATOM 625 C VAL A 44 11.000 -1.886 -2.344 1.00 0.00 C ATOM 626 O VAL A 44 10.882 -3.102 -2.489 1.00 0.00 O ATOM 627 CB VAL A 44 10.151 -0.215 -3.992 1.00 0.00 C ATOM 628 CG1 VAL A 44 10.471 -1.216 -5.092 1.00 0.00 C ATOM 629 CG2 VAL A 44 8.983 0.673 -4.392 1.00 0.00 C ATOM 0 H VAL A 44 9.944 0.949 -1.773 1.00 0.00 H new ATOM 0 HA VAL A 44 8.930 -1.521 -2.784 1.00 0.00 H new ATOM 0 HB VAL A 44 11.026 0.418 -3.845 1.00 0.00 H new ATOM 0 HG11 VAL A 44 10.683 -0.683 -6.019 1.00 0.00 H new ATOM 0 HG12 VAL A 44 11.342 -1.806 -4.805 1.00 0.00 H new ATOM 0 HG13 VAL A 44 9.618 -1.878 -5.241 1.00 0.00 H new ATOM 0 HG21 VAL A 44 9.215 1.180 -5.329 1.00 0.00 H new ATOM 0 HG22 VAL A 44 8.089 0.062 -4.521 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.806 1.414 -3.613 1.00 0.00 H new ATOM 639 N GLY A 45 12.117 -1.315 -1.902 1.00 0.00 N ATOM 640 CA GLY A 45 13.276 -2.119 -1.562 1.00 0.00 C ATOM 641 C GLY A 45 13.201 -2.679 -0.155 1.00 0.00 C ATOM 642 O GLY A 45 14.216 -2.788 0.533 1.00 0.00 O ATOM 0 H GLY A 45 12.239 -0.311 -1.774 1.00 0.00 H new ATOM 0 HA2 GLY A 45 13.365 -2.941 -2.272 1.00 0.00 H new ATOM 0 HA3 GLY A 45 14.176 -1.513 -1.661 1.00 0.00 H new ATOM 646 N CYS A 46 11.995 -3.035 0.274 1.00 0.00 N ATOM 647 CA CYS A 46 11.789 -3.586 1.608 1.00 0.00 C ATOM 648 C CYS A 46 11.098 -4.944 1.536 1.00 0.00 C ATOM 649 O CYS A 46 11.621 -5.946 2.023 1.00 0.00 O ATOM 650 CB CYS A 46 10.958 -2.622 2.458 1.00 0.00 C ATOM 651 SG CYS A 46 11.947 -1.409 3.390 1.00 0.00 S ATOM 0 H CYS A 46 11.145 -2.952 -0.283 1.00 0.00 H new ATOM 0 HA CYS A 46 12.766 -3.720 2.073 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.265 -2.087 1.809 1.00 0.00 H new ATOM 0 HB3 CYS A 46 10.356 -3.200 3.160 1.00 0.00 H new ATOM 0 HG CYS A 46 11.324 -1.091 4.486 1.00 0.00 H new ATOM 656 N VAL A 47 9.918 -4.969 0.924 1.00 0.00 N ATOM 657 CA VAL A 47 9.155 -6.204 0.785 1.00 0.00 C ATOM 658 C VAL A 47 9.424 -6.868 -0.560 1.00 0.00 C ATOM 659 O VAL A 47 9.566 -8.089 -0.643 1.00 0.00 O ATOM 660 CB VAL A 47 7.643 -5.947 0.926 1.00 0.00 C ATOM 661 CG1 VAL A 47 7.313 -5.452 2.326 1.00 0.00 C ATOM 662 CG2 VAL A 47 7.171 -4.954 -0.125 1.00 0.00 C ATOM 0 H VAL A 47 9.470 -4.148 0.517 1.00 0.00 H new ATOM 0 HA VAL A 47 9.479 -6.869 1.585 1.00 0.00 H new ATOM 0 HB VAL A 47 7.116 -6.888 0.766 1.00 0.00 H new ATOM 0 HG11 VAL A 47 6.240 -5.276 2.406 1.00 0.00 H new ATOM 0 HG12 VAL A 47 7.613 -6.202 3.057 1.00 0.00 H new ATOM 0 HG13 VAL A 47 7.849 -4.522 2.519 1.00 0.00 H new ATOM 0 HG21 VAL A 47 6.100 -4.784 -0.010 1.00 0.00 H new ATOM 0 HG22 VAL A 47 7.703 -4.011 0.000 1.00 0.00 H new ATOM 0 HG23 VAL A 47 7.371 -5.354 -1.119 1.00 0.00 H new ATOM 672 N ILE A 48 9.492 -6.058 -1.611 1.00 0.00 N ATOM 673 CA ILE A 48 9.746 -6.568 -2.953 1.00 0.00 C ATOM 674 C ILE A 48 11.167 -7.108 -3.076 1.00 0.00 C ATOM 675 O ILE A 48 12.130 -6.448 -2.682 1.00 0.00 O ATOM 676 CB ILE A 48 9.528 -5.478 -4.019 1.00 0.00 C ATOM 677 CG1 ILE A 48 8.119 -4.893 -3.901 1.00 0.00 C ATOM 678 CG2 ILE A 48 9.756 -6.047 -5.412 1.00 0.00 C ATOM 679 CD1 ILE A 48 7.022 -5.906 -4.140 1.00 0.00 C ATOM 0 H ILE A 48 9.375 -5.046 -1.559 1.00 0.00 H new ATOM 0 HA ILE A 48 9.037 -7.378 -3.123 1.00 0.00 H new ATOM 0 HB ILE A 48 10.249 -4.677 -3.852 1.00 0.00 H new ATOM 0 HG12 ILE A 48 7.995 -4.463 -2.907 1.00 0.00 H new ATOM 0 HG13 ILE A 48 8.012 -4.078 -4.617 1.00 0.00 H new ATOM 0 HG21 ILE A 48 9.598 -5.265 -6.155 1.00 0.00 H new ATOM 0 HG22 ILE A 48 10.777 -6.421 -5.490 1.00 0.00 H new ATOM 0 HG23 ILE A 48 9.056 -6.863 -5.591 1.00 0.00 H new ATOM 0 HD11 ILE A 48 6.051 -5.421 -4.040 1.00 0.00 H new ATOM 0 HD12 ILE A 48 7.120 -6.319 -5.144 1.00 0.00 H new ATOM 0 HD13 ILE A 48 7.103 -6.710 -3.408 1.00 0.00 H new ATOM 850 N LEU A 60 7.165 -3.717 -11.265 1.00 0.00 N ATOM 851 CA LEU A 60 6.505 -4.081 -10.017 1.00 0.00 C ATOM 852 C LEU A 60 5.158 -4.746 -10.286 1.00 0.00 C ATOM 853 O LEU A 60 4.489 -4.467 -11.281 1.00 0.00 O ATOM 854 CB LEU A 60 6.309 -2.843 -9.140 1.00 0.00 C ATOM 855 CG LEU A 60 5.490 -1.708 -9.756 1.00 0.00 C ATOM 856 CD1 LEU A 60 4.007 -1.912 -9.484 1.00 0.00 C ATOM 857 CD2 LEU A 60 5.952 -0.363 -9.215 1.00 0.00 C ATOM 0 HA LEU A 60 7.143 -4.793 -9.493 1.00 0.00 H new ATOM 0 HB2 LEU A 60 5.826 -3.152 -8.213 1.00 0.00 H new ATOM 0 HB3 LEU A 60 7.291 -2.452 -8.873 1.00 0.00 H new ATOM 0 HG LEU A 60 5.646 -1.717 -10.835 1.00 0.00 H new ATOM 0 HD11 LEU A 60 3.440 -1.095 -9.930 1.00 0.00 H new ATOM 0 HD12 LEU A 60 3.684 -2.858 -9.919 1.00 0.00 H new ATOM 0 HD13 LEU A 60 3.833 -1.930 -8.408 1.00 0.00 H new ATOM 0 HD21 LEU A 60 5.358 0.433 -9.664 1.00 0.00 H new ATOM 0 HD22 LEU A 60 5.826 -0.343 -8.133 1.00 0.00 H new ATOM 0 HD23 LEU A 60 7.004 -0.214 -9.460 1.00 0.00 H new ATOM 869 N PRO A 61 4.750 -5.645 -9.379 1.00 0.00 N ATOM 870 CA PRO A 61 3.478 -6.365 -9.496 1.00 0.00 C ATOM 871 C PRO A 61 2.274 -5.455 -9.281 1.00 0.00 C ATOM 872 O PRO A 61 2.145 -4.818 -8.236 1.00 0.00 O ATOM 873 CB PRO A 61 3.561 -7.414 -8.383 1.00 0.00 C ATOM 874 CG PRO A 61 4.498 -6.830 -7.382 1.00 0.00 C ATOM 875 CD PRO A 61 5.496 -6.026 -8.168 1.00 0.00 C ATOM 0 HA PRO A 61 3.340 -6.788 -10.491 1.00 0.00 H new ATOM 0 HB2 PRO A 61 2.581 -7.604 -7.945 1.00 0.00 H new ATOM 0 HB3 PRO A 61 3.931 -8.366 -8.763 1.00 0.00 H new ATOM 0 HG2 PRO A 61 3.965 -6.201 -6.669 1.00 0.00 H new ATOM 0 HG3 PRO A 61 4.993 -7.613 -6.808 1.00 0.00 H new ATOM 0 HD2 PRO A 61 5.834 -5.151 -7.612 1.00 0.00 H new ATOM 0 HD3 PRO A 61 6.383 -6.612 -8.410 1.00 0.00 H new ATOM 883 N GLU A 62 1.395 -5.399 -10.277 1.00 0.00 N ATOM 884 CA GLU A 62 0.201 -4.566 -10.195 1.00 0.00 C ATOM 885 C GLU A 62 -0.686 -4.998 -9.031 1.00 0.00 C ATOM 886 O GLU A 62 -1.323 -4.170 -8.381 1.00 0.00 O ATOM 887 CB GLU A 62 -0.587 -4.635 -11.505 1.00 0.00 C ATOM 888 CG GLU A 62 -1.394 -5.913 -11.662 1.00 0.00 C ATOM 889 CD GLU A 62 -0.555 -7.077 -12.151 1.00 0.00 C ATOM 890 OE1 GLU A 62 0.443 -7.411 -11.479 1.00 0.00 O ATOM 891 OE2 GLU A 62 -0.895 -7.653 -13.205 1.00 0.00 O ATOM 0 H GLU A 62 1.487 -5.920 -11.149 1.00 0.00 H new ATOM 0 HA GLU A 62 0.518 -3.537 -10.024 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -1.261 -3.780 -11.559 1.00 0.00 H new ATOM 0 HB3 GLU A 62 0.106 -4.548 -12.342 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -1.846 -6.173 -10.705 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -2.210 -5.739 -12.363 1.00 0.00 H new ATOM 898 N SER A 63 -0.722 -6.302 -8.776 1.00 0.00 N ATOM 899 CA SER A 63 -1.534 -6.847 -7.694 1.00 0.00 C ATOM 900 C SER A 63 -0.657 -7.293 -6.528 1.00 0.00 C ATOM 901 O SER A 63 -0.234 -8.447 -6.460 1.00 0.00 O ATOM 902 CB SER A 63 -2.370 -8.025 -8.198 1.00 0.00 C ATOM 903 OG SER A 63 -1.546 -9.029 -8.765 1.00 0.00 O ATOM 0 H SER A 63 -0.199 -7.001 -9.304 1.00 0.00 H new ATOM 0 HA SER A 63 -2.202 -6.061 -7.343 1.00 0.00 H new ATOM 0 HB2 SER A 63 -2.946 -8.445 -7.374 1.00 0.00 H new ATOM 0 HB3 SER A 63 -3.086 -7.675 -8.941 1.00 0.00 H new ATOM 0 HG SER A 63 -0.758 -9.164 -8.198 1.00 0.00 H new ATOM 909 N PHE A 64 -0.388 -6.369 -5.611 1.00 0.00 N ATOM 910 CA PHE A 64 0.440 -6.665 -4.447 1.00 0.00 C ATOM 911 C PHE A 64 -0.354 -6.487 -3.156 1.00 0.00 C ATOM 912 O PHE A 64 -1.249 -5.646 -3.076 1.00 0.00 O ATOM 913 CB PHE A 64 1.674 -5.761 -4.430 1.00 0.00 C ATOM 914 CG PHE A 64 2.393 -5.754 -3.111 1.00 0.00 C ATOM 915 CD1 PHE A 64 2.034 -4.859 -2.116 1.00 0.00 C ATOM 916 CD2 PHE A 64 3.427 -6.643 -2.865 1.00 0.00 C ATOM 917 CE1 PHE A 64 2.694 -4.849 -0.902 1.00 0.00 C ATOM 918 CE2 PHE A 64 4.091 -6.638 -1.653 1.00 0.00 C ATOM 919 CZ PHE A 64 3.723 -5.741 -0.670 1.00 0.00 C ATOM 0 H PHE A 64 -0.731 -5.409 -5.651 1.00 0.00 H new ATOM 0 HA PHE A 64 0.761 -7.704 -4.515 1.00 0.00 H new ATOM 0 HB2 PHE A 64 2.364 -6.086 -5.209 1.00 0.00 H new ATOM 0 HB3 PHE A 64 1.372 -4.743 -4.676 1.00 0.00 H new ATOM 0 HD1 PHE A 64 1.229 -4.161 -2.291 1.00 0.00 H new ATOM 0 HD2 PHE A 64 3.717 -7.348 -3.630 1.00 0.00 H new ATOM 0 HE1 PHE A 64 2.406 -4.145 -0.136 1.00 0.00 H new ATOM 0 HE2 PHE A 64 4.897 -7.335 -1.475 1.00 0.00 H new ATOM 0 HZ PHE A 64 4.239 -5.737 0.279 1.00 0.00 H new ATOM 929 N TYR A 65 -0.018 -7.284 -2.148 1.00 0.00 N ATOM 930 CA TYR A 65 -0.701 -7.218 -0.861 1.00 0.00 C ATOM 931 C TYR A 65 0.302 -7.074 0.280 1.00 0.00 C ATOM 932 O TYR A 65 1.240 -7.863 0.402 1.00 0.00 O ATOM 933 CB TYR A 65 -1.556 -8.467 -0.649 1.00 0.00 C ATOM 934 CG TYR A 65 -2.909 -8.396 -1.320 1.00 0.00 C ATOM 935 CD1 TYR A 65 -3.801 -7.372 -1.024 1.00 0.00 C ATOM 936 CD2 TYR A 65 -3.297 -9.353 -2.250 1.00 0.00 C ATOM 937 CE1 TYR A 65 -5.038 -7.303 -1.635 1.00 0.00 C ATOM 938 CE2 TYR A 65 -4.531 -9.292 -2.866 1.00 0.00 C ATOM 939 CZ TYR A 65 -5.399 -8.265 -2.555 1.00 0.00 C ATOM 940 OH TYR A 65 -6.630 -8.201 -3.166 1.00 0.00 O ATOM 0 H TYR A 65 0.723 -7.983 -2.197 1.00 0.00 H new ATOM 0 HA TYR A 65 -1.348 -6.341 -0.866 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -1.017 -9.335 -1.029 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -1.698 -8.623 0.420 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -3.522 -6.617 -0.304 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -2.621 -10.159 -2.495 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -5.719 -6.500 -1.394 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -4.816 -10.044 -3.587 1.00 0.00 H new ATOM 0 HH TYR A 65 -6.726 -8.953 -3.787 1.00 0.00 H new ATOM 950 N CYS A 66 0.096 -6.061 1.115 1.00 0.00 N ATOM 951 CA CYS A 66 0.980 -5.811 2.247 1.00 0.00 C ATOM 952 C CYS A 66 1.077 -7.043 3.143 1.00 0.00 C ATOM 953 O CYS A 66 0.533 -8.099 2.823 1.00 0.00 O ATOM 954 CB CYS A 66 0.478 -4.616 3.059 1.00 0.00 C ATOM 955 SG CYS A 66 -1.057 -4.938 3.987 1.00 0.00 S ATOM 0 H CYS A 66 -0.676 -5.400 1.029 1.00 0.00 H new ATOM 0 HA CYS A 66 1.973 -5.586 1.858 1.00 0.00 H new ATOM 0 HB2 CYS A 66 1.257 -4.314 3.759 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.312 -3.776 2.384 1.00 0.00 H new ATOM 0 HG CYS A 66 -1.870 -3.933 3.844 1.00 0.00 H new ATOM 960 N GLU A 67 1.774 -6.898 4.266 1.00 0.00 N ATOM 961 CA GLU A 67 1.943 -7.999 5.207 1.00 0.00 C ATOM 962 C GLU A 67 0.647 -8.271 5.964 1.00 0.00 C ATOM 963 O GLU A 67 0.398 -9.392 6.408 1.00 0.00 O ATOM 964 CB GLU A 67 3.068 -7.686 6.196 1.00 0.00 C ATOM 965 CG GLU A 67 2.733 -6.563 7.163 1.00 0.00 C ATOM 966 CD GLU A 67 3.131 -5.199 6.633 1.00 0.00 C ATOM 967 OE1 GLU A 67 2.451 -4.697 5.714 1.00 0.00 O ATOM 968 OE2 GLU A 67 4.122 -4.632 7.139 1.00 0.00 O ATOM 0 H GLU A 67 2.230 -6.030 4.546 1.00 0.00 H new ATOM 0 HA GLU A 67 2.206 -8.891 4.639 1.00 0.00 H new ATOM 0 HB2 GLU A 67 3.301 -8.586 6.765 1.00 0.00 H new ATOM 0 HB3 GLU A 67 3.966 -7.419 5.639 1.00 0.00 H new ATOM 0 HG2 GLU A 67 1.662 -6.571 7.367 1.00 0.00 H new ATOM 0 HG3 GLU A 67 3.239 -6.742 8.112 1.00 0.00 H new ATOM 975 N ILE A 68 -0.176 -7.237 6.108 1.00 0.00 N ATOM 976 CA ILE A 68 -1.446 -7.364 6.811 1.00 0.00 C ATOM 977 C ILE A 68 -2.476 -8.096 5.957 1.00 0.00 C ATOM 978 O ILE A 68 -3.341 -8.802 6.476 1.00 0.00 O ATOM 979 CB ILE A 68 -2.010 -5.987 7.208 1.00 0.00 C ATOM 980 CG1 ILE A 68 -1.057 -5.281 8.174 1.00 0.00 C ATOM 981 CG2 ILE A 68 -3.389 -6.140 7.833 1.00 0.00 C ATOM 982 CD1 ILE A 68 -0.076 -4.356 7.486 1.00 0.00 C ATOM 0 H ILE A 68 0.015 -6.302 5.747 1.00 0.00 H new ATOM 0 HA ILE A 68 -1.250 -7.941 7.715 1.00 0.00 H new ATOM 0 HB ILE A 68 -2.105 -5.377 6.310 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -1.641 -4.708 8.894 1.00 0.00 H new ATOM 0 HG13 ILE A 68 -0.503 -6.031 8.738 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -3.775 -5.158 8.108 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -4.064 -6.607 7.116 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -3.318 -6.765 8.723 1.00 0.00 H new ATOM 0 HD11 ILE A 68 0.568 -3.890 8.231 1.00 0.00 H new ATOM 0 HD12 ILE A 68 0.534 -4.928 6.786 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -0.622 -3.584 6.944 1.00 0.00 H new ATOM 994 N CYS A 69 -2.377 -7.924 4.643 1.00 0.00 N ATOM 995 CA CYS A 69 -3.298 -8.568 3.715 1.00 0.00 C ATOM 996 C CYS A 69 -2.769 -9.933 3.284 1.00 0.00 C ATOM 997 O CYS A 69 -3.476 -10.938 3.365 1.00 0.00 O ATOM 998 CB CYS A 69 -3.519 -7.683 2.486 1.00 0.00 C ATOM 999 SG CYS A 69 -4.592 -6.243 2.791 1.00 0.00 S ATOM 0 H CYS A 69 -1.667 -7.343 4.197 1.00 0.00 H new ATOM 0 HA CYS A 69 -4.250 -8.711 4.227 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -2.552 -7.332 2.125 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -3.956 -8.287 1.691 1.00 0.00 H new ATOM 0 HG CYS A 69 -4.202 -5.247 2.052 1.00 0.00 H new ATOM 1004 N ARG A 70 -1.522 -9.961 2.825 1.00 0.00 N ATOM 1005 CA ARG A 70 -0.899 -11.201 2.380 1.00 0.00 C ATOM 1006 C ARG A 70 -1.056 -12.296 3.431 1.00 0.00 C ATOM 1007 O ARG A 70 -1.154 -13.479 3.101 1.00 0.00 O ATOM 1008 CB ARG A 70 0.584 -10.974 2.082 1.00 0.00 C ATOM 1009 CG ARG A 70 1.425 -10.736 3.326 1.00 0.00 C ATOM 1010 CD ARG A 70 1.952 -12.042 3.900 1.00 0.00 C ATOM 1011 NE ARG A 70 3.199 -11.853 4.636 1.00 0.00 N ATOM 1012 CZ ARG A 70 3.867 -12.843 5.218 1.00 0.00 C ATOM 1013 NH1 ARG A 70 3.409 -14.085 5.149 1.00 0.00 N ATOM 1014 NH2 ARG A 70 4.995 -12.591 5.869 1.00 0.00 N ATOM 0 H ARG A 70 -0.923 -9.138 2.752 1.00 0.00 H new ATOM 0 HA ARG A 70 -1.400 -11.523 1.467 1.00 0.00 H new ATOM 0 HB2 ARG A 70 0.976 -11.840 1.549 1.00 0.00 H new ATOM 0 HB3 ARG A 70 0.685 -10.117 1.416 1.00 0.00 H new ATOM 0 HG2 ARG A 70 2.261 -10.081 3.081 1.00 0.00 H new ATOM 0 HG3 ARG A 70 0.827 -10.222 4.078 1.00 0.00 H new ATOM 0 HD2 ARG A 70 1.202 -12.475 4.562 1.00 0.00 H new ATOM 0 HD3 ARG A 70 2.113 -12.755 3.091 1.00 0.00 H new ATOM 0 HE ARG A 70 3.578 -10.909 4.707 1.00 0.00 H new ATOM 0 HH11 ARG A 70 2.542 -14.282 4.648 1.00 0.00 H new ATOM 0 HH12 ARG A 70 3.923 -14.844 5.596 1.00 0.00 H new ATOM 0 HH21 ARG A 70 5.350 -11.636 5.923 1.00 0.00 H new ATOM 0 HH22 ARG A 70 5.507 -13.352 6.315 1.00 0.00 H new ATOM 1028 N LEU A 71 -1.079 -11.894 4.697 1.00 0.00 N ATOM 1029 CA LEU A 71 -1.224 -12.841 5.797 1.00 0.00 C ATOM 1030 C LEU A 71 -2.674 -13.292 5.940 1.00 0.00 C ATOM 1031 O LEU A 71 -2.947 -14.452 6.251 1.00 0.00 O ATOM 1032 CB LEU A 71 -0.743 -12.210 7.105 1.00 0.00 C ATOM 1033 CG LEU A 71 -1.803 -11.473 7.925 1.00 0.00 C ATOM 1034 CD1 LEU A 71 -2.737 -12.463 8.603 1.00 0.00 C ATOM 1035 CD2 LEU A 71 -1.146 -10.565 8.954 1.00 0.00 C ATOM 0 H LEU A 71 -0.999 -10.919 4.987 1.00 0.00 H new ATOM 0 HA LEU A 71 -0.612 -13.715 5.575 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -0.312 -12.995 7.727 1.00 0.00 H new ATOM 0 HB3 LEU A 71 0.060 -11.510 6.874 1.00 0.00 H new ATOM 0 HG LEU A 71 -2.392 -10.854 7.249 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -3.484 -11.920 9.182 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -3.234 -13.070 7.847 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -2.163 -13.109 9.267 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -1.916 -10.049 9.528 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -0.531 -11.163 9.627 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -0.520 -9.832 8.445 1.00 0.00 H new ATOM 1047 N THR A 72 -3.601 -12.369 5.709 1.00 0.00 N ATOM 1048 CA THR A 72 -5.023 -12.671 5.811 1.00 0.00 C ATOM 1049 C THR A 72 -5.515 -13.423 4.579 1.00 0.00 C ATOM 1050 O THR A 72 -5.859 -12.815 3.566 1.00 0.00 O ATOM 1051 CB THR A 72 -5.860 -11.389 5.984 1.00 0.00 C ATOM 1052 OG1 THR A 72 -5.473 -10.417 5.007 1.00 0.00 O ATOM 1053 CG2 THR A 72 -5.683 -10.812 7.380 1.00 0.00 C ATOM 0 H THR A 72 -3.392 -11.405 5.450 1.00 0.00 H new ATOM 0 HA THR A 72 -5.150 -13.300 6.692 1.00 0.00 H new ATOM 0 HB THR A 72 -6.910 -11.645 5.845 1.00 0.00 H new ATOM 0 HG1 THR A 72 -5.033 -10.866 4.255 1.00 0.00 H new ATOM 0 HG21 THR A 72 -6.283 -9.908 7.479 1.00 0.00 H new ATOM 0 HG22 THR A 72 -6.006 -11.544 8.120 1.00 0.00 H new ATOM 0 HG23 THR A 72 -4.633 -10.570 7.543 1.00 0.00 H new