USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=16 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 19 CYS SG : rot 43:sc= 1.01 USER MOD Set 1.2: A 21 CYS SG : rot 180:sc= 0.444 USER MOD Set 1.3: A 42 GLN : amide:sc= -1.93! C(o=-0.97!,f=-11!) USER MOD Set 1.4: A 43 HIS : no HE2:sc= -0.731 K(o=-0.97,f=-1.6) USER MOD Set 1.5: A 46 CYS SG : rot -142:sc= 0.238 USER MOD Set 2.1: A 33 CYS SG : rot -6:sc= 1.19 USER MOD Set 2.2: A 38 CYS SG : rot 139:sc= -0.193 USER MOD Set 2.3: A 66 CYS SG : rot -132:sc= 0.0242 USER MOD Set 2.4: A 69 CYS SG : rot 146:sc= 1.28 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -1.56! C(o=-1.6!,f=-2.3!) USER MOD Single : A 24 SER OG : rot 43:sc= 0.371 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -165:sc= -1.67 (180deg=-2.04) USER MOD Single : A 32 GLN : amide:sc= -0.132 X(o=-0.13,f=-0.44) USER MOD Single : A 39 HIS :FLIP no HE2:sc= -0.0981 F(o=-0.96,f=-0.098) USER MOD Single : A 63 SER OG : rot -64:sc= 0.124 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot 6:sc= 1.01 USER MOD ----------------------------------------------------------------- ATOM 192 N LYS A 16 0.181 6.874 4.575 1.00 0.00 N ATOM 193 CA LYS A 16 0.071 6.249 5.887 1.00 0.00 C ATOM 194 C LYS A 16 1.440 5.808 6.397 1.00 0.00 C ATOM 195 O LYS A 16 1.822 6.117 7.526 1.00 0.00 O ATOM 196 CB LYS A 16 -0.873 5.046 5.824 1.00 0.00 C ATOM 197 CG LYS A 16 -1.165 4.429 7.181 1.00 0.00 C ATOM 198 CD LYS A 16 -2.156 5.266 7.972 1.00 0.00 C ATOM 199 CE LYS A 16 -2.675 4.515 9.188 1.00 0.00 C ATOM 200 NZ LYS A 16 -1.643 4.411 10.257 1.00 0.00 N ATOM 0 HA LYS A 16 -0.335 6.986 6.580 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.812 5.356 5.366 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.437 4.286 5.175 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.563 3.423 7.046 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.237 4.332 7.745 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.678 6.192 8.292 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.992 5.544 7.331 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.555 5.024 9.581 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.991 3.515 8.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.035 3.893 11.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.813 3.903 9.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.359 5.365 10.560 1.00 0.00 H new ATOM 214 N VAL A 17 2.174 5.085 5.557 1.00 0.00 N ATOM 215 CA VAL A 17 3.502 4.605 5.922 1.00 0.00 C ATOM 216 C VAL A 17 3.420 3.533 7.003 1.00 0.00 C ATOM 217 O VAL A 17 4.097 3.617 8.027 1.00 0.00 O ATOM 218 CB VAL A 17 4.397 5.754 6.421 1.00 0.00 C ATOM 219 CG1 VAL A 17 5.822 5.267 6.636 1.00 0.00 C ATOM 220 CG2 VAL A 17 4.365 6.918 5.442 1.00 0.00 C ATOM 0 H VAL A 17 1.872 4.819 4.620 1.00 0.00 H new ATOM 0 HA VAL A 17 3.942 4.177 5.022 1.00 0.00 H new ATOM 0 HB VAL A 17 4.010 6.103 7.378 1.00 0.00 H new ATOM 0 HG11 VAL A 17 6.440 6.093 6.989 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.826 4.469 7.378 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.223 4.890 5.695 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.003 7.721 5.811 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.726 6.585 4.469 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.343 7.283 5.344 1.00 0.00 H new ATOM 230 N ARG A 18 2.587 2.524 6.766 1.00 0.00 N ATOM 231 CA ARG A 18 2.417 1.435 7.720 1.00 0.00 C ATOM 232 C ARG A 18 3.406 0.307 7.440 1.00 0.00 C ATOM 233 O ARG A 18 3.068 -0.872 7.550 1.00 0.00 O ATOM 234 CB ARG A 18 0.985 0.898 7.662 1.00 0.00 C ATOM 235 CG ARG A 18 0.054 1.536 8.679 1.00 0.00 C ATOM 236 CD ARG A 18 -1.089 0.604 9.050 1.00 0.00 C ATOM 237 NE ARG A 18 -0.638 -0.512 9.878 1.00 0.00 N ATOM 238 CZ ARG A 18 -0.515 -0.444 11.199 1.00 0.00 C ATOM 239 NH1 ARG A 18 -0.808 0.679 11.839 1.00 0.00 N ATOM 240 NH2 ARG A 18 -0.098 -1.502 11.883 1.00 0.00 N ATOM 0 H ARG A 18 2.020 2.439 5.922 1.00 0.00 H new ATOM 0 HA ARG A 18 2.612 1.826 8.719 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.584 1.063 6.662 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.003 -0.180 7.825 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.617 1.798 9.575 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.349 2.464 8.273 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.856 1.165 9.584 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.551 0.218 8.142 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.405 -1.391 9.417 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -1.129 1.494 11.317 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.712 0.728 12.853 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.128 -2.368 11.394 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.004 -1.449 12.897 1.00 0.00 H new ATOM 254 N CYS A 19 4.630 0.677 7.078 1.00 0.00 N ATOM 255 CA CYS A 19 5.669 -0.301 6.781 1.00 0.00 C ATOM 256 C CYS A 19 6.194 -0.942 8.063 1.00 0.00 C ATOM 257 O CYS A 19 6.233 -0.307 9.117 1.00 0.00 O ATOM 258 CB CYS A 19 6.819 0.360 6.020 1.00 0.00 C ATOM 259 SG CYS A 19 7.830 -0.800 5.044 1.00 0.00 S ATOM 0 H CYS A 19 4.926 1.648 6.983 1.00 0.00 H new ATOM 0 HA CYS A 19 5.232 -1.081 6.158 1.00 0.00 H new ATOM 0 HB2 CYS A 19 6.410 1.119 5.353 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.463 0.876 6.732 1.00 0.00 H new ATOM 0 HG CYS A 19 7.053 -1.647 4.436 1.00 0.00 H new ATOM 264 N VAL A 20 6.598 -2.205 7.964 1.00 0.00 N ATOM 265 CA VAL A 20 7.123 -2.932 9.114 1.00 0.00 C ATOM 266 C VAL A 20 8.237 -2.147 9.799 1.00 0.00 C ATOM 267 O VAL A 20 8.393 -2.206 11.019 1.00 0.00 O ATOM 268 CB VAL A 20 7.661 -4.315 8.705 1.00 0.00 C ATOM 269 CG1 VAL A 20 6.550 -5.167 8.111 1.00 0.00 C ATOM 270 CG2 VAL A 20 8.815 -4.169 7.724 1.00 0.00 C ATOM 0 H VAL A 20 6.572 -2.746 7.099 1.00 0.00 H new ATOM 0 HA VAL A 20 6.295 -3.064 9.810 1.00 0.00 H new ATOM 0 HB VAL A 20 8.034 -4.818 9.597 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.950 -6.141 7.828 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.759 -5.300 8.849 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.143 -4.672 7.229 1.00 0.00 H new ATOM 0 HG21 VAL A 20 9.183 -5.156 7.446 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.470 -3.645 6.832 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.619 -3.600 8.191 1.00 0.00 H new ATOM 280 N CYS A 21 9.009 -1.412 9.006 1.00 0.00 N ATOM 281 CA CYS A 21 10.109 -0.615 9.534 1.00 0.00 C ATOM 282 C CYS A 21 9.621 0.327 10.631 1.00 0.00 C ATOM 283 O CYS A 21 10.395 0.757 11.485 1.00 0.00 O ATOM 284 CB CYS A 21 10.768 0.189 8.412 1.00 0.00 C ATOM 285 SG CYS A 21 11.328 -0.820 7.003 1.00 0.00 S ATOM 0 H CYS A 21 8.893 -1.352 7.994 1.00 0.00 H new ATOM 0 HA CYS A 21 10.844 -1.295 9.964 1.00 0.00 H new ATOM 0 HB2 CYS A 21 10.061 0.936 8.052 1.00 0.00 H new ATOM 0 HB3 CYS A 21 11.622 0.729 8.820 1.00 0.00 H new ATOM 0 HG CYS A 21 11.869 -0.050 6.106 1.00 0.00 H new ATOM 290 N GLY A 22 8.330 0.643 10.600 1.00 0.00 N ATOM 291 CA GLY A 22 7.759 1.531 11.596 1.00 0.00 C ATOM 292 C GLY A 22 8.599 2.775 11.812 1.00 0.00 C ATOM 293 O GLY A 22 8.704 3.274 12.932 1.00 0.00 O ATOM 0 H GLY A 22 7.669 0.300 9.903 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.756 1.823 11.286 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.658 0.996 12.540 1.00 0.00 H new ATOM 297 N ASN A 23 9.200 3.275 10.738 1.00 0.00 N ATOM 298 CA ASN A 23 10.037 4.467 10.816 1.00 0.00 C ATOM 299 C ASN A 23 9.243 5.715 10.440 1.00 0.00 C ATOM 300 O ASN A 23 9.781 6.821 10.416 1.00 0.00 O ATOM 301 CB ASN A 23 11.250 4.325 9.895 1.00 0.00 C ATOM 302 CG ASN A 23 12.457 5.086 10.407 1.00 0.00 C ATOM 303 OD1 ASN A 23 13.443 4.490 10.841 1.00 0.00 O ATOM 304 ND2 ASN A 23 12.384 6.411 10.360 1.00 0.00 N ATOM 0 H ASN A 23 9.123 2.874 9.803 1.00 0.00 H new ATOM 0 HA ASN A 23 10.381 4.572 11.845 1.00 0.00 H new ATOM 0 HB2 ASN A 23 11.505 3.270 9.795 1.00 0.00 H new ATOM 0 HB3 ASN A 23 10.991 4.687 8.900 1.00 0.00 H new ATOM 0 HD21 ASN A 23 13.165 6.977 10.692 1.00 0.00 H new ATOM 0 HD22 ASN A 23 11.547 6.863 9.992 1.00 0.00 H new ATOM 311 N SER A 24 7.960 5.527 10.147 1.00 0.00 N ATOM 312 CA SER A 24 7.092 6.636 9.769 1.00 0.00 C ATOM 313 C SER A 24 7.740 7.487 8.681 1.00 0.00 C ATOM 314 O SER A 24 7.434 8.671 8.538 1.00 0.00 O ATOM 315 CB SER A 24 6.776 7.503 10.990 1.00 0.00 C ATOM 316 OG SER A 24 7.929 7.698 11.789 1.00 0.00 O ATOM 0 H SER A 24 7.499 4.617 10.164 1.00 0.00 H new ATOM 0 HA SER A 24 6.164 6.221 9.377 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.388 8.468 10.664 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.994 7.029 11.584 1.00 0.00 H new ATOM 0 HG SER A 24 8.699 7.885 11.212 1.00 0.00 H new ATOM 322 N LEU A 25 8.637 6.875 7.916 1.00 0.00 N ATOM 323 CA LEU A 25 9.330 7.574 6.840 1.00 0.00 C ATOM 324 C LEU A 25 8.906 7.034 5.478 1.00 0.00 C ATOM 325 O LEU A 25 8.394 5.920 5.374 1.00 0.00 O ATOM 326 CB LEU A 25 10.844 7.436 7.008 1.00 0.00 C ATOM 327 CG LEU A 25 11.488 6.227 6.328 1.00 0.00 C ATOM 328 CD1 LEU A 25 11.753 6.519 4.859 1.00 0.00 C ATOM 329 CD2 LEU A 25 12.777 5.840 7.037 1.00 0.00 C ATOM 0 H LEU A 25 8.902 5.896 8.021 1.00 0.00 H new ATOM 0 HA LEU A 25 9.060 8.629 6.892 1.00 0.00 H new ATOM 0 HB2 LEU A 25 11.316 8.339 6.621 1.00 0.00 H new ATOM 0 HB3 LEU A 25 11.068 7.390 8.074 1.00 0.00 H new ATOM 0 HG LEU A 25 10.796 5.388 6.392 1.00 0.00 H new ATOM 0 HD11 LEU A 25 12.211 5.647 4.392 1.00 0.00 H new ATOM 0 HD12 LEU A 25 10.812 6.747 4.358 1.00 0.00 H new ATOM 0 HD13 LEU A 25 12.426 7.372 4.773 1.00 0.00 H new ATOM 0 HD21 LEU A 25 13.221 4.978 6.539 1.00 0.00 H new ATOM 0 HD22 LEU A 25 13.475 6.677 7.006 1.00 0.00 H new ATOM 0 HD23 LEU A 25 12.560 5.588 8.075 1.00 0.00 H new ATOM 341 N GLU A 26 9.127 7.830 4.437 1.00 0.00 N ATOM 342 CA GLU A 26 8.768 7.430 3.081 1.00 0.00 C ATOM 343 C GLU A 26 9.802 7.930 2.075 1.00 0.00 C ATOM 344 O GLU A 26 10.350 9.023 2.221 1.00 0.00 O ATOM 345 CB GLU A 26 7.384 7.969 2.715 1.00 0.00 C ATOM 346 CG GLU A 26 7.229 9.462 2.953 1.00 0.00 C ATOM 347 CD GLU A 26 6.790 9.785 4.368 1.00 0.00 C ATOM 348 OE1 GLU A 26 5.848 9.131 4.861 1.00 0.00 O ATOM 349 OE2 GLU A 26 7.388 10.694 4.981 1.00 0.00 O ATOM 0 H GLU A 26 9.552 8.755 4.506 1.00 0.00 H new ATOM 0 HA GLU A 26 8.747 6.341 3.045 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.186 7.755 1.665 1.00 0.00 H new ATOM 0 HB3 GLU A 26 6.631 7.437 3.296 1.00 0.00 H new ATOM 0 HG2 GLU A 26 8.177 9.959 2.748 1.00 0.00 H new ATOM 0 HG3 GLU A 26 6.500 9.864 2.250 1.00 0.00 H new ATOM 356 N THR A 27 10.065 7.120 1.055 1.00 0.00 N ATOM 357 CA THR A 27 11.034 7.477 0.026 1.00 0.00 C ATOM 358 C THR A 27 10.337 7.970 -1.237 1.00 0.00 C ATOM 359 O THR A 27 9.110 8.055 -1.288 1.00 0.00 O ATOM 360 CB THR A 27 11.937 6.282 -0.334 1.00 0.00 C ATOM 361 OG1 THR A 27 11.139 5.179 -0.777 1.00 0.00 O ATOM 362 CG2 THR A 27 12.776 5.859 0.863 1.00 0.00 C ATOM 0 H THR A 27 9.621 6.212 0.919 1.00 0.00 H new ATOM 0 HA THR A 27 11.649 8.278 0.435 1.00 0.00 H new ATOM 0 HB THR A 27 12.606 6.590 -1.137 1.00 0.00 H new ATOM 0 HG1 THR A 27 11.721 4.425 -1.005 1.00 0.00 H new ATOM 0 HG21 THR A 27 13.406 5.014 0.585 1.00 0.00 H new ATOM 0 HG22 THR A 27 13.405 6.691 1.179 1.00 0.00 H new ATOM 0 HG23 THR A 27 12.119 5.568 1.683 1.00 0.00 H new ATOM 370 N ASP A 28 11.127 8.294 -2.255 1.00 0.00 N ATOM 371 CA ASP A 28 10.586 8.778 -3.519 1.00 0.00 C ATOM 372 C ASP A 28 10.238 7.615 -4.442 1.00 0.00 C ATOM 373 O ASP A 28 10.268 7.749 -5.666 1.00 0.00 O ATOM 374 CB ASP A 28 11.589 9.707 -4.206 1.00 0.00 C ATOM 375 CG ASP A 28 12.916 9.027 -4.477 1.00 0.00 C ATOM 376 OD1 ASP A 28 13.378 8.258 -3.608 1.00 0.00 O ATOM 377 OD2 ASP A 28 13.493 9.263 -5.559 1.00 0.00 O ATOM 0 H ASP A 28 12.145 8.230 -2.229 1.00 0.00 H new ATOM 0 HA ASP A 28 9.674 9.335 -3.305 1.00 0.00 H new ATOM 0 HB2 ASP A 28 11.167 10.061 -5.146 1.00 0.00 H new ATOM 0 HB3 ASP A 28 11.755 10.584 -3.581 1.00 0.00 H new ATOM 382 N SER A 29 9.908 6.473 -3.848 1.00 0.00 N ATOM 383 CA SER A 29 9.559 5.284 -4.616 1.00 0.00 C ATOM 384 C SER A 29 8.936 4.219 -3.718 1.00 0.00 C ATOM 385 O SER A 29 9.622 3.598 -2.906 1.00 0.00 O ATOM 386 CB SER A 29 10.798 4.718 -5.312 1.00 0.00 C ATOM 387 OG SER A 29 10.452 4.075 -6.527 1.00 0.00 O ATOM 0 H SER A 29 9.875 6.346 -2.836 1.00 0.00 H new ATOM 0 HA SER A 29 8.827 5.572 -5.370 1.00 0.00 H new ATOM 0 HB2 SER A 29 11.506 5.522 -5.511 1.00 0.00 H new ATOM 0 HB3 SER A 29 11.298 4.010 -4.652 1.00 0.00 H new ATOM 0 HG SER A 29 11.261 3.723 -6.953 1.00 0.00 H new ATOM 393 N MET A 30 7.632 4.015 -3.869 1.00 0.00 N ATOM 394 CA MET A 30 6.916 3.025 -3.072 1.00 0.00 C ATOM 395 C MET A 30 5.732 2.457 -3.847 1.00 0.00 C ATOM 396 O MET A 30 5.508 2.812 -5.005 1.00 0.00 O ATOM 397 CB MET A 30 6.432 3.647 -1.762 1.00 0.00 C ATOM 398 CG MET A 30 7.509 3.727 -0.692 1.00 0.00 C ATOM 399 SD MET A 30 6.873 3.391 0.961 1.00 0.00 S ATOM 400 CE MET A 30 6.628 5.055 1.575 1.00 0.00 C ATOM 0 H MET A 30 7.049 4.522 -4.536 1.00 0.00 H new ATOM 0 HA MET A 30 7.604 2.210 -2.846 1.00 0.00 H new ATOM 0 HB2 MET A 30 6.056 4.650 -1.963 1.00 0.00 H new ATOM 0 HB3 MET A 30 5.595 3.063 -1.380 1.00 0.00 H new ATOM 0 HG2 MET A 30 8.300 3.014 -0.924 1.00 0.00 H new ATOM 0 HG3 MET A 30 7.959 4.719 -0.709 1.00 0.00 H new ATOM 0 HE1 MET A 30 6.496 5.028 2.657 1.00 0.00 H new ATOM 0 HE2 MET A 30 7.498 5.665 1.331 1.00 0.00 H new ATOM 0 HE3 MET A 30 5.741 5.487 1.112 1.00 0.00 H new ATOM 410 N ILE A 31 4.977 1.573 -3.202 1.00 0.00 N ATOM 411 CA ILE A 31 3.816 0.958 -3.832 1.00 0.00 C ATOM 412 C ILE A 31 2.602 1.002 -2.909 1.00 0.00 C ATOM 413 O ILE A 31 2.740 1.132 -1.693 1.00 0.00 O ATOM 414 CB ILE A 31 4.096 -0.505 -4.222 1.00 0.00 C ATOM 415 CG1 ILE A 31 4.784 -1.241 -3.070 1.00 0.00 C ATOM 416 CG2 ILE A 31 4.951 -0.563 -5.480 1.00 0.00 C ATOM 417 CD1 ILE A 31 3.818 -1.808 -2.053 1.00 0.00 C ATOM 0 H ILE A 31 5.149 1.267 -2.244 1.00 0.00 H new ATOM 0 HA ILE A 31 3.606 1.532 -4.734 1.00 0.00 H new ATOM 0 HB ILE A 31 3.146 -0.999 -4.428 1.00 0.00 H new ATOM 0 HG12 ILE A 31 5.388 -2.052 -3.477 1.00 0.00 H new ATOM 0 HG13 ILE A 31 5.467 -0.556 -2.568 1.00 0.00 H new ATOM 0 HG21 ILE A 31 5.141 -1.604 -5.743 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.427 -0.071 -6.299 1.00 0.00 H new ATOM 0 HG23 ILE A 31 5.899 -0.056 -5.299 1.00 0.00 H new ATOM 0 HD11 ILE A 31 4.375 -2.316 -1.266 1.00 0.00 H new ATOM 0 HD12 ILE A 31 3.231 -0.999 -1.618 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.151 -2.518 -2.541 1.00 0.00 H new ATOM 429 N GLN A 32 1.415 0.891 -3.496 1.00 0.00 N ATOM 430 CA GLN A 32 0.177 0.917 -2.726 1.00 0.00 C ATOM 431 C GLN A 32 -0.493 -0.453 -2.726 1.00 0.00 C ATOM 432 O GLN A 32 -0.651 -1.078 -3.774 1.00 0.00 O ATOM 433 CB GLN A 32 -0.780 1.966 -3.294 1.00 0.00 C ATOM 434 CG GLN A 32 -1.759 2.515 -2.269 1.00 0.00 C ATOM 435 CD GLN A 32 -2.288 3.886 -2.643 1.00 0.00 C ATOM 436 OE1 GLN A 32 -2.335 4.246 -3.820 1.00 0.00 O ATOM 437 NE2 GLN A 32 -2.689 4.660 -1.641 1.00 0.00 N ATOM 0 H GLN A 32 1.284 0.782 -4.502 1.00 0.00 H new ATOM 0 HA GLN A 32 0.424 1.180 -1.698 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.199 2.790 -3.707 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.340 1.526 -4.119 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.595 1.823 -2.164 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.268 2.572 -1.297 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.632 4.321 -0.681 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.054 5.593 -1.832 1.00 0.00 H new ATOM 446 N CYS A 33 -0.885 -0.914 -1.543 1.00 0.00 N ATOM 447 CA CYS A 33 -1.538 -2.210 -1.405 1.00 0.00 C ATOM 448 C CYS A 33 -2.771 -2.296 -2.300 1.00 0.00 C ATOM 449 O CYS A 33 -3.602 -1.389 -2.317 1.00 0.00 O ATOM 450 CB CYS A 33 -1.935 -2.452 0.053 1.00 0.00 C ATOM 451 SG CYS A 33 -2.619 -4.110 0.371 1.00 0.00 S ATOM 0 H CYS A 33 -0.762 -0.409 -0.666 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.831 -2.980 -1.715 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.060 -2.304 0.686 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.671 -1.704 0.347 1.00 0.00 H new ATOM 0 HG CYS A 33 -2.763 -4.743 -0.755 1.00 0.00 H new ATOM 456 N GLU A 34 -2.881 -3.394 -3.042 1.00 0.00 N ATOM 457 CA GLU A 34 -4.012 -3.598 -3.940 1.00 0.00 C ATOM 458 C GLU A 34 -5.330 -3.310 -3.228 1.00 0.00 C ATOM 459 O GLU A 34 -6.222 -2.670 -3.785 1.00 0.00 O ATOM 460 CB GLU A 34 -4.012 -5.030 -4.478 1.00 0.00 C ATOM 461 CG GLU A 34 -5.080 -5.285 -5.528 1.00 0.00 C ATOM 462 CD GLU A 34 -4.868 -4.467 -6.788 1.00 0.00 C ATOM 463 OE1 GLU A 34 -3.888 -4.739 -7.512 1.00 0.00 O ATOM 464 OE2 GLU A 34 -5.681 -3.556 -7.048 1.00 0.00 O ATOM 0 H GLU A 34 -2.202 -4.155 -3.039 1.00 0.00 H new ATOM 0 HA GLU A 34 -3.911 -2.904 -4.775 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.034 -5.248 -4.906 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -4.158 -5.721 -3.648 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -5.087 -6.344 -5.784 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -6.059 -5.052 -5.109 1.00 0.00 H new ATOM 471 N ASP A 35 -5.446 -3.789 -1.994 1.00 0.00 N ATOM 472 CA ASP A 35 -6.655 -3.584 -1.205 1.00 0.00 C ATOM 473 C ASP A 35 -7.013 -2.103 -1.135 1.00 0.00 C ATOM 474 O ASP A 35 -6.154 -1.239 -0.957 1.00 0.00 O ATOM 475 CB ASP A 35 -6.470 -4.144 0.206 1.00 0.00 C ATOM 476 CG ASP A 35 -7.758 -4.699 0.783 1.00 0.00 C ATOM 477 OD1 ASP A 35 -8.329 -5.627 0.173 1.00 0.00 O ATOM 478 OD2 ASP A 35 -8.193 -4.205 1.844 1.00 0.00 O ATOM 0 H ASP A 35 -4.718 -4.322 -1.519 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.472 -4.114 -1.693 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -5.716 -4.931 0.185 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -6.092 -3.357 0.859 1.00 0.00 H new ATOM 483 N PRO A 36 -8.312 -1.800 -1.279 1.00 0.00 N ATOM 484 CA PRO A 36 -8.814 -0.423 -1.236 1.00 0.00 C ATOM 485 C PRO A 36 -8.727 0.182 0.160 1.00 0.00 C ATOM 486 O PRO A 36 -8.197 1.279 0.340 1.00 0.00 O ATOM 487 CB PRO A 36 -10.275 -0.565 -1.668 1.00 0.00 C ATOM 488 CG PRO A 36 -10.642 -1.964 -1.313 1.00 0.00 C ATOM 489 CD PRO A 36 -9.391 -2.779 -1.495 1.00 0.00 C ATOM 0 HA PRO A 36 -8.231 0.244 -1.871 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.912 0.154 -1.152 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.391 -0.385 -2.737 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.001 -2.025 -0.286 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.444 -2.332 -1.953 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.338 -3.600 -0.779 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.340 -3.220 -2.490 1.00 0.00 H new ATOM 497 N ARG A 37 -9.250 -0.539 1.147 1.00 0.00 N ATOM 498 CA ARG A 37 -9.232 -0.072 2.528 1.00 0.00 C ATOM 499 C ARG A 37 -7.800 0.078 3.032 1.00 0.00 C ATOM 500 O ARG A 37 -7.487 1.008 3.777 1.00 0.00 O ATOM 501 CB ARG A 37 -10.001 -1.042 3.426 1.00 0.00 C ATOM 502 CG ARG A 37 -9.523 -2.481 3.320 1.00 0.00 C ATOM 503 CD ARG A 37 -10.045 -3.328 4.470 1.00 0.00 C ATOM 504 NE ARG A 37 -9.766 -4.748 4.274 1.00 0.00 N ATOM 505 CZ ARG A 37 -10.458 -5.526 3.448 1.00 0.00 C ATOM 506 NH1 ARG A 37 -11.464 -5.023 2.746 1.00 0.00 N ATOM 507 NH2 ARG A 37 -10.145 -6.809 3.324 1.00 0.00 N ATOM 0 H ARG A 37 -9.691 -1.449 1.016 1.00 0.00 H new ATOM 0 HA ARG A 37 -9.715 0.905 2.562 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -9.911 -0.714 4.462 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -11.059 -1.000 3.169 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -9.855 -2.907 2.373 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -8.433 -2.504 3.315 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -9.589 -2.994 5.402 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -11.120 -3.180 4.570 1.00 0.00 H new ATOM 0 HE ARG A 37 -8.998 -5.166 4.800 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -11.708 -4.037 2.839 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -11.994 -5.622 2.113 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -9.372 -7.200 3.863 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -10.677 -7.405 2.690 1.00 0.00 H new ATOM 521 N CYS A 38 -6.934 -0.842 2.622 1.00 0.00 N ATOM 522 CA CYS A 38 -5.535 -0.814 3.032 1.00 0.00 C ATOM 523 C CYS A 38 -4.809 0.374 2.408 1.00 0.00 C ATOM 524 O CYS A 38 -4.453 1.330 3.097 1.00 0.00 O ATOM 525 CB CYS A 38 -4.839 -2.117 2.635 1.00 0.00 C ATOM 526 SG CYS A 38 -3.371 -2.512 3.640 1.00 0.00 S ATOM 0 H CYS A 38 -7.177 -1.617 2.005 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.502 -0.709 4.116 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.553 -2.937 2.716 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.543 -2.054 1.588 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.358 -3.784 3.907 1.00 0.00 H new ATOM 531 N HIS A 39 -4.594 0.307 1.098 1.00 0.00 N ATOM 532 CA HIS A 39 -3.911 1.378 0.379 1.00 0.00 C ATOM 533 C HIS A 39 -2.793 1.975 1.228 1.00 0.00 C ATOM 534 O HIS A 39 -2.732 3.188 1.429 1.00 0.00 O ATOM 535 CB HIS A 39 -4.906 2.470 -0.017 1.00 0.00 C ATOM 536 CG HIS A 39 -5.563 2.230 -1.341 1.00 0.00 C ATOM 537 ND1 HIS A 39 -5.244 1.382 -2.347 1.00 0.00 N flip ATOM 538 CD2 HIS A 39 -6.690 2.907 -1.755 1.00 0.00 C flip ATOM 539 CE1 HIS A 39 -6.176 1.560 -3.340 1.00 0.00 C flip ATOM 540 NE2 HIS A 39 -7.037 2.485 -2.958 1.00 0.00 N flip ATOM 0 H HIS A 39 -4.882 -0.477 0.513 1.00 0.00 H new ATOM 0 HA HIS A 39 -3.471 0.954 -0.523 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -5.675 2.546 0.752 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -4.388 3.429 -0.046 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -4.458 0.732 -2.364 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -7.208 3.664 -1.185 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -6.201 1.030 -4.280 1.00 0.00 H new ATOM 549 N VAL A 40 -1.910 1.114 1.725 1.00 0.00 N ATOM 550 CA VAL A 40 -0.794 1.557 2.552 1.00 0.00 C ATOM 551 C VAL A 40 0.505 1.581 1.755 1.00 0.00 C ATOM 552 O VAL A 40 0.735 0.727 0.898 1.00 0.00 O ATOM 553 CB VAL A 40 -0.612 0.647 3.782 1.00 0.00 C ATOM 554 CG1 VAL A 40 -1.840 0.707 4.677 1.00 0.00 C ATOM 555 CG2 VAL A 40 -0.326 -0.783 3.350 1.00 0.00 C ATOM 0 H VAL A 40 -1.946 0.107 1.569 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.030 2.567 2.887 1.00 0.00 H new ATOM 0 HB VAL A 40 0.243 1.007 4.354 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.693 0.058 5.540 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -1.994 1.732 5.015 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.714 0.374 4.118 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.200 -1.411 4.232 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -1.159 -1.156 2.754 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.586 -0.807 2.754 1.00 0.00 H new ATOM 565 N TRP A 41 1.352 2.563 2.043 1.00 0.00 N ATOM 566 CA TRP A 41 2.629 2.698 1.353 1.00 0.00 C ATOM 567 C TRP A 41 3.697 1.831 2.010 1.00 0.00 C ATOM 568 O TRP A 41 4.024 2.016 3.182 1.00 0.00 O ATOM 569 CB TRP A 41 3.076 4.160 1.345 1.00 0.00 C ATOM 570 CG TRP A 41 2.188 5.048 0.526 1.00 0.00 C ATOM 571 CD1 TRP A 41 1.146 5.807 0.977 1.00 0.00 C ATOM 572 CD2 TRP A 41 2.263 5.266 -0.887 1.00 0.00 C ATOM 573 NE1 TRP A 41 0.569 6.484 -0.070 1.00 0.00 N ATOM 574 CE2 TRP A 41 1.236 6.170 -1.224 1.00 0.00 C ATOM 575 CE3 TRP A 41 3.098 4.788 -1.900 1.00 0.00 C ATOM 576 CZ2 TRP A 41 1.025 6.602 -2.531 1.00 0.00 C ATOM 577 CZ3 TRP A 41 2.887 5.217 -3.197 1.00 0.00 C ATOM 578 CH2 TRP A 41 1.857 6.118 -3.503 1.00 0.00 C ATOM 0 H TRP A 41 1.177 3.277 2.750 1.00 0.00 H new ATOM 0 HA TRP A 41 2.495 2.361 0.325 1.00 0.00 H new ATOM 0 HB2 TRP A 41 3.102 4.530 2.370 1.00 0.00 H new ATOM 0 HB3 TRP A 41 4.093 4.219 0.958 1.00 0.00 H new ATOM 0 HD1 TRP A 41 0.823 5.866 2.006 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -0.227 7.118 0.001 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.895 4.095 -1.674 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 0.232 7.295 -2.769 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 3.526 4.852 -3.988 1.00 0.00 H new ATOM 0 HH2 TRP A 41 1.718 6.436 -4.526 1.00 0.00 H new ATOM 589 N GLN A 42 4.238 0.885 1.249 1.00 0.00 N ATOM 590 CA GLN A 42 5.269 -0.010 1.759 1.00 0.00 C ATOM 591 C GLN A 42 6.537 0.083 0.917 1.00 0.00 C ATOM 592 O GLN A 42 6.522 -0.208 -0.280 1.00 0.00 O ATOM 593 CB GLN A 42 4.759 -1.452 1.778 1.00 0.00 C ATOM 594 CG GLN A 42 3.835 -1.756 2.945 1.00 0.00 C ATOM 595 CD GLN A 42 4.575 -2.305 4.148 1.00 0.00 C ATOM 596 OE1 GLN A 42 5.795 -2.469 4.120 1.00 0.00 O ATOM 597 NE2 GLN A 42 3.839 -2.593 5.216 1.00 0.00 N ATOM 0 H GLN A 42 3.979 0.719 0.277 1.00 0.00 H new ATOM 0 HA GLN A 42 5.509 0.296 2.777 1.00 0.00 H new ATOM 0 HB2 GLN A 42 4.231 -1.654 0.846 1.00 0.00 H new ATOM 0 HB3 GLN A 42 5.612 -2.130 1.815 1.00 0.00 H new ATOM 0 HG2 GLN A 42 3.307 -0.846 3.232 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.080 -2.476 2.628 1.00 0.00 H new ATOM 0 HE21 GLN A 42 2.830 -2.442 5.196 1.00 0.00 H new ATOM 0 HE22 GLN A 42 4.282 -2.965 6.056 1.00 0.00 H new ATOM 606 N HIS A 43 7.633 0.491 1.548 1.00 0.00 N ATOM 607 CA HIS A 43 8.910 0.623 0.856 1.00 0.00 C ATOM 608 C HIS A 43 9.125 -0.536 -0.113 1.00 0.00 C ATOM 609 O HIS A 43 9.202 -1.695 0.297 1.00 0.00 O ATOM 610 CB HIS A 43 10.058 0.679 1.865 1.00 0.00 C ATOM 611 CG HIS A 43 9.986 1.855 2.790 1.00 0.00 C ATOM 612 ND1 HIS A 43 10.199 1.758 4.148 1.00 0.00 N ATOM 613 CD2 HIS A 43 9.724 3.160 2.543 1.00 0.00 C ATOM 614 CE1 HIS A 43 10.069 2.952 4.698 1.00 0.00 C ATOM 615 NE2 HIS A 43 9.781 3.821 3.746 1.00 0.00 N ATOM 0 H HIS A 43 7.663 0.736 2.538 1.00 0.00 H new ATOM 0 HA HIS A 43 8.892 1.552 0.286 1.00 0.00 H new ATOM 0 HB2 HIS A 43 10.057 -0.237 2.455 1.00 0.00 H new ATOM 0 HB3 HIS A 43 11.004 0.709 1.325 1.00 0.00 H new ATOM 0 HD1 HIS A 43 10.422 0.899 4.650 1.00 0.00 H new ATOM 0 HD2 HIS A 43 9.510 3.599 1.580 1.00 0.00 H new ATOM 0 HE1 HIS A 43 10.179 3.179 5.748 1.00 0.00 H new ATOM 623 N VAL A 44 9.219 -0.216 -1.399 1.00 0.00 N ATOM 624 CA VAL A 44 9.425 -1.230 -2.426 1.00 0.00 C ATOM 625 C VAL A 44 10.621 -2.115 -2.093 1.00 0.00 C ATOM 626 O VAL A 44 10.681 -3.274 -2.500 1.00 0.00 O ATOM 627 CB VAL A 44 9.644 -0.591 -3.811 1.00 0.00 C ATOM 628 CG1 VAL A 44 9.796 -1.665 -4.877 1.00 0.00 C ATOM 629 CG2 VAL A 44 8.498 0.350 -4.149 1.00 0.00 C ATOM 0 H VAL A 44 9.156 0.738 -1.755 1.00 0.00 H new ATOM 0 HA VAL A 44 8.522 -1.839 -2.454 1.00 0.00 H new ATOM 0 HB VAL A 44 10.565 -0.009 -3.783 1.00 0.00 H new ATOM 0 HG11 VAL A 44 9.950 -1.195 -5.848 1.00 0.00 H new ATOM 0 HG12 VAL A 44 10.653 -2.295 -4.639 1.00 0.00 H new ATOM 0 HG13 VAL A 44 8.894 -2.276 -4.909 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.668 0.793 -5.130 1.00 0.00 H new ATOM 0 HG22 VAL A 44 7.561 -0.207 -4.160 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.442 1.139 -3.399 1.00 0.00 H new ATOM 639 N GLY A 45 11.572 -1.560 -1.348 1.00 0.00 N ATOM 640 CA GLY A 45 12.754 -2.313 -0.971 1.00 0.00 C ATOM 641 C GLY A 45 12.589 -3.025 0.357 1.00 0.00 C ATOM 642 O GLY A 45 13.572 -3.330 1.033 1.00 0.00 O ATOM 0 H GLY A 45 11.545 -0.602 -0.999 1.00 0.00 H new ATOM 0 HA2 GLY A 45 12.977 -3.045 -1.747 1.00 0.00 H new ATOM 0 HA3 GLY A 45 13.608 -1.638 -0.914 1.00 0.00 H new ATOM 646 N CYS A 46 11.342 -3.291 0.733 1.00 0.00 N ATOM 647 CA CYS A 46 11.050 -3.970 1.989 1.00 0.00 C ATOM 648 C CYS A 46 10.192 -5.210 1.752 1.00 0.00 C ATOM 649 O CYS A 46 10.450 -6.274 2.314 1.00 0.00 O ATOM 650 CB CYS A 46 10.337 -3.020 2.953 1.00 0.00 C ATOM 651 SG CYS A 46 11.461 -2.015 3.975 1.00 0.00 S ATOM 0 H CYS A 46 10.517 -3.046 0.185 1.00 0.00 H new ATOM 0 HA CYS A 46 11.996 -4.284 2.431 1.00 0.00 H new ATOM 0 HB2 CYS A 46 9.692 -2.354 2.379 1.00 0.00 H new ATOM 0 HB3 CYS A 46 9.691 -3.603 3.609 1.00 0.00 H new ATOM 0 HG CYS A 46 10.969 -1.895 5.172 1.00 0.00 H new ATOM 656 N VAL A 47 9.171 -5.064 0.914 1.00 0.00 N ATOM 657 CA VAL A 47 8.275 -6.170 0.600 1.00 0.00 C ATOM 658 C VAL A 47 8.458 -6.634 -0.841 1.00 0.00 C ATOM 659 O VAL A 47 8.615 -7.826 -1.104 1.00 0.00 O ATOM 660 CB VAL A 47 6.801 -5.779 0.819 1.00 0.00 C ATOM 661 CG1 VAL A 47 6.552 -5.433 2.279 1.00 0.00 C ATOM 662 CG2 VAL A 47 6.419 -4.618 -0.086 1.00 0.00 C ATOM 0 H VAL A 47 8.944 -4.190 0.440 1.00 0.00 H new ATOM 0 HA VAL A 47 8.531 -6.986 1.276 1.00 0.00 H new ATOM 0 HB VAL A 47 6.174 -6.632 0.561 1.00 0.00 H new ATOM 0 HG11 VAL A 47 5.506 -5.159 2.415 1.00 0.00 H new ATOM 0 HG12 VAL A 47 6.785 -6.296 2.902 1.00 0.00 H new ATOM 0 HG13 VAL A 47 7.187 -4.595 2.568 1.00 0.00 H new ATOM 0 HG21 VAL A 47 5.375 -4.355 0.081 1.00 0.00 H new ATOM 0 HG22 VAL A 47 7.051 -3.759 0.139 1.00 0.00 H new ATOM 0 HG23 VAL A 47 6.558 -4.908 -1.128 1.00 0.00 H new ATOM 672 N ILE A 48 8.438 -5.683 -1.769 1.00 0.00 N ATOM 673 CA ILE A 48 8.603 -5.994 -3.183 1.00 0.00 C ATOM 674 C ILE A 48 10.007 -6.515 -3.471 1.00 0.00 C ATOM 675 O ILE A 48 11.001 -5.887 -3.106 1.00 0.00 O ATOM 676 CB ILE A 48 8.334 -4.761 -4.066 1.00 0.00 C ATOM 677 CG1 ILE A 48 6.900 -4.267 -3.867 1.00 0.00 C ATOM 678 CG2 ILE A 48 8.588 -5.092 -5.529 1.00 0.00 C ATOM 679 CD1 ILE A 48 5.851 -5.298 -4.219 1.00 0.00 C ATOM 0 H ILE A 48 8.309 -4.692 -1.567 1.00 0.00 H new ATOM 0 HA ILE A 48 7.874 -6.768 -3.423 1.00 0.00 H new ATOM 0 HB ILE A 48 9.017 -3.964 -3.770 1.00 0.00 H new ATOM 0 HG12 ILE A 48 6.769 -3.967 -2.827 1.00 0.00 H new ATOM 0 HG13 ILE A 48 6.743 -3.378 -4.477 1.00 0.00 H new ATOM 0 HG21 ILE A 48 8.394 -4.211 -6.140 1.00 0.00 H new ATOM 0 HG22 ILE A 48 9.625 -5.401 -5.657 1.00 0.00 H new ATOM 0 HG23 ILE A 48 7.927 -5.902 -5.839 1.00 0.00 H new ATOM 0 HD11 ILE A 48 4.859 -4.879 -4.054 1.00 0.00 H new ATOM 0 HD12 ILE A 48 5.956 -5.580 -5.267 1.00 0.00 H new ATOM 0 HD13 ILE A 48 5.982 -6.179 -3.591 1.00 0.00 H new ATOM 850 N LEU A 60 7.503 -1.978 -11.133 1.00 0.00 N ATOM 851 CA LEU A 60 6.778 -2.615 -10.039 1.00 0.00 C ATOM 852 C LEU A 60 5.557 -3.367 -10.560 1.00 0.00 C ATOM 853 O LEU A 60 4.971 -3.015 -11.584 1.00 0.00 O ATOM 854 CB LEU A 60 6.347 -1.569 -9.010 1.00 0.00 C ATOM 855 CG LEU A 60 5.227 -0.622 -9.444 1.00 0.00 C ATOM 856 CD1 LEU A 60 3.866 -1.246 -9.176 1.00 0.00 C ATOM 857 CD2 LEU A 60 5.353 0.715 -8.729 1.00 0.00 C ATOM 0 HA LEU A 60 7.446 -3.332 -9.561 1.00 0.00 H new ATOM 0 HB2 LEU A 60 6.027 -2.088 -8.106 1.00 0.00 H new ATOM 0 HB3 LEU A 60 7.218 -0.971 -8.743 1.00 0.00 H new ATOM 0 HG LEU A 60 5.319 -0.448 -10.516 1.00 0.00 H new ATOM 0 HD11 LEU A 60 3.082 -0.558 -9.491 1.00 0.00 H new ATOM 0 HD12 LEU A 60 3.777 -2.178 -9.734 1.00 0.00 H new ATOM 0 HD13 LEU A 60 3.763 -1.450 -8.110 1.00 0.00 H new ATOM 0 HD21 LEU A 60 4.548 1.376 -9.050 1.00 0.00 H new ATOM 0 HD22 LEU A 60 5.287 0.559 -7.652 1.00 0.00 H new ATOM 0 HD23 LEU A 60 6.314 1.168 -8.972 1.00 0.00 H new ATOM 869 N PRO A 61 5.162 -4.426 -9.839 1.00 0.00 N ATOM 870 CA PRO A 61 4.005 -5.248 -10.207 1.00 0.00 C ATOM 871 C PRO A 61 2.685 -4.507 -10.023 1.00 0.00 C ATOM 872 O PRO A 61 2.381 -4.025 -8.932 1.00 0.00 O ATOM 873 CB PRO A 61 4.091 -6.434 -9.243 1.00 0.00 C ATOM 874 CG PRO A 61 4.839 -5.911 -8.065 1.00 0.00 C ATOM 875 CD PRO A 61 5.814 -4.903 -8.607 1.00 0.00 C ATOM 0 HA PRO A 61 4.026 -5.533 -11.259 1.00 0.00 H new ATOM 0 HB2 PRO A 61 3.099 -6.785 -8.958 1.00 0.00 H new ATOM 0 HB3 PRO A 61 4.609 -7.278 -9.699 1.00 0.00 H new ATOM 0 HG2 PRO A 61 4.162 -5.451 -7.346 1.00 0.00 H new ATOM 0 HG3 PRO A 61 5.358 -6.715 -7.544 1.00 0.00 H new ATOM 0 HD2 PRO A 61 5.985 -4.090 -7.902 1.00 0.00 H new ATOM 0 HD3 PRO A 61 6.784 -5.354 -8.815 1.00 0.00 H new ATOM 883 N GLU A 62 1.906 -4.420 -11.096 1.00 0.00 N ATOM 884 CA GLU A 62 0.619 -3.736 -11.052 1.00 0.00 C ATOM 885 C GLU A 62 -0.148 -4.103 -9.784 1.00 0.00 C ATOM 886 O GLU A 62 -0.549 -3.231 -9.014 1.00 0.00 O ATOM 887 CB GLU A 62 -0.215 -4.089 -12.285 1.00 0.00 C ATOM 888 CG GLU A 62 0.038 -3.175 -13.472 1.00 0.00 C ATOM 889 CD GLU A 62 -0.514 -1.778 -13.261 1.00 0.00 C ATOM 890 OE1 GLU A 62 -1.753 -1.630 -13.217 1.00 0.00 O ATOM 891 OE2 GLU A 62 0.294 -0.834 -13.139 1.00 0.00 O ATOM 0 H GLU A 62 2.143 -4.814 -12.006 1.00 0.00 H new ATOM 0 HA GLU A 62 0.807 -2.662 -11.046 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -0.000 -5.117 -12.576 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -1.272 -4.046 -12.023 1.00 0.00 H new ATOM 0 HG2 GLU A 62 1.111 -3.114 -13.656 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -0.414 -3.610 -14.363 1.00 0.00 H new ATOM 898 N SER A 63 -0.349 -5.401 -9.576 1.00 0.00 N ATOM 899 CA SER A 63 -1.072 -5.884 -8.406 1.00 0.00 C ATOM 900 C SER A 63 -0.103 -6.375 -7.334 1.00 0.00 C ATOM 901 O SER A 63 0.938 -6.957 -7.641 1.00 0.00 O ATOM 902 CB SER A 63 -2.028 -7.011 -8.800 1.00 0.00 C ATOM 903 OG SER A 63 -2.970 -6.568 -9.762 1.00 0.00 O ATOM 0 H SER A 63 -0.021 -6.136 -10.203 1.00 0.00 H new ATOM 0 HA SER A 63 -1.649 -5.054 -7.998 1.00 0.00 H new ATOM 0 HB2 SER A 63 -1.460 -7.850 -9.202 1.00 0.00 H new ATOM 0 HB3 SER A 63 -2.551 -7.375 -7.915 1.00 0.00 H new ATOM 0 HG SER A 63 -3.539 -5.875 -9.367 1.00 0.00 H new ATOM 909 N PHE A 64 -0.453 -6.137 -6.075 1.00 0.00 N ATOM 910 CA PHE A 64 0.384 -6.553 -4.956 1.00 0.00 C ATOM 911 C PHE A 64 -0.362 -6.406 -3.633 1.00 0.00 C ATOM 912 O PHE A 64 -1.343 -5.668 -3.540 1.00 0.00 O ATOM 913 CB PHE A 64 1.673 -5.729 -4.922 1.00 0.00 C ATOM 914 CG PHE A 64 2.447 -5.879 -3.643 1.00 0.00 C ATOM 915 CD1 PHE A 64 3.212 -7.010 -3.410 1.00 0.00 C ATOM 916 CD2 PHE A 64 2.408 -4.889 -2.674 1.00 0.00 C ATOM 917 CE1 PHE A 64 3.926 -7.151 -2.235 1.00 0.00 C ATOM 918 CE2 PHE A 64 3.120 -5.025 -1.497 1.00 0.00 C ATOM 919 CZ PHE A 64 3.879 -6.157 -1.277 1.00 0.00 C ATOM 0 H PHE A 64 -1.311 -5.658 -5.804 1.00 0.00 H new ATOM 0 HA PHE A 64 0.636 -7.604 -5.095 1.00 0.00 H new ATOM 0 HB2 PHE A 64 2.307 -6.026 -5.758 1.00 0.00 H new ATOM 0 HB3 PHE A 64 1.426 -4.677 -5.067 1.00 0.00 H new ATOM 0 HD1 PHE A 64 3.251 -7.791 -4.155 1.00 0.00 H new ATOM 0 HD2 PHE A 64 1.815 -4.002 -2.840 1.00 0.00 H new ATOM 0 HE1 PHE A 64 4.520 -8.037 -2.066 1.00 0.00 H new ATOM 0 HE2 PHE A 64 3.083 -4.246 -0.750 1.00 0.00 H new ATOM 0 HZ PHE A 64 4.435 -6.265 -0.357 1.00 0.00 H new ATOM 929 N TYR A 65 0.110 -7.114 -2.613 1.00 0.00 N ATOM 930 CA TYR A 65 -0.514 -7.065 -1.296 1.00 0.00 C ATOM 931 C TYR A 65 0.541 -6.993 -0.196 1.00 0.00 C ATOM 932 O TYR A 65 1.453 -7.818 -0.139 1.00 0.00 O ATOM 933 CB TYR A 65 -1.404 -8.290 -1.084 1.00 0.00 C ATOM 934 CG TYR A 65 -2.748 -8.188 -1.770 1.00 0.00 C ATOM 935 CD1 TYR A 65 -3.701 -7.272 -1.341 1.00 0.00 C ATOM 936 CD2 TYR A 65 -3.066 -9.008 -2.846 1.00 0.00 C ATOM 937 CE1 TYR A 65 -4.930 -7.175 -1.964 1.00 0.00 C ATOM 938 CE2 TYR A 65 -4.292 -8.917 -3.476 1.00 0.00 C ATOM 939 CZ TYR A 65 -5.220 -8.000 -3.031 1.00 0.00 C ATOM 940 OH TYR A 65 -6.443 -7.907 -3.655 1.00 0.00 O ATOM 0 H TYR A 65 0.922 -7.728 -2.673 1.00 0.00 H new ATOM 0 HA TYR A 65 -1.128 -6.165 -1.246 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -0.884 -9.175 -1.452 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -1.561 -8.434 -0.015 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -3.477 -6.625 -0.506 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -2.342 -9.729 -3.196 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -5.659 -6.458 -1.618 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -4.522 -9.561 -4.312 1.00 0.00 H new ATOM 0 HH TYR A 65 -6.487 -8.557 -4.388 1.00 0.00 H new ATOM 950 N CYS A 66 0.409 -6.000 0.677 1.00 0.00 N ATOM 951 CA CYS A 66 1.349 -5.818 1.777 1.00 0.00 C ATOM 952 C CYS A 66 1.476 -7.096 2.601 1.00 0.00 C ATOM 953 O CYS A 66 0.893 -8.125 2.262 1.00 0.00 O ATOM 954 CB CYS A 66 0.900 -4.663 2.673 1.00 0.00 C ATOM 955 SG CYS A 66 -0.572 -5.033 3.682 1.00 0.00 S ATOM 0 H CYS A 66 -0.340 -5.309 0.644 1.00 0.00 H new ATOM 0 HA CYS A 66 2.325 -5.582 1.353 1.00 0.00 H new ATOM 0 HB2 CYS A 66 1.722 -4.390 3.335 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.691 -3.794 2.050 1.00 0.00 H new ATOM 0 HG CYS A 66 -1.427 -4.060 3.575 1.00 0.00 H new ATOM 960 N GLU A 67 2.243 -7.021 3.684 1.00 0.00 N ATOM 961 CA GLU A 67 2.447 -8.173 4.556 1.00 0.00 C ATOM 962 C GLU A 67 1.241 -8.386 5.466 1.00 0.00 C ATOM 963 O GLU A 67 1.006 -9.493 5.953 1.00 0.00 O ATOM 964 CB GLU A 67 3.709 -7.984 5.400 1.00 0.00 C ATOM 965 CG GLU A 67 3.587 -6.884 6.441 1.00 0.00 C ATOM 966 CD GLU A 67 3.064 -7.394 7.770 1.00 0.00 C ATOM 967 OE1 GLU A 67 3.095 -8.623 7.988 1.00 0.00 O ATOM 968 OE2 GLU A 67 2.624 -6.563 8.592 1.00 0.00 O ATOM 0 H GLU A 67 2.733 -6.176 3.979 1.00 0.00 H new ATOM 0 HA GLU A 67 2.567 -9.056 3.928 1.00 0.00 H new ATOM 0 HB2 GLU A 67 3.944 -8.923 5.902 1.00 0.00 H new ATOM 0 HB3 GLU A 67 4.546 -7.757 4.740 1.00 0.00 H new ATOM 0 HG2 GLU A 67 4.563 -6.422 6.592 1.00 0.00 H new ATOM 0 HG3 GLU A 67 2.921 -6.107 6.067 1.00 0.00 H new ATOM 975 N ILE A 68 0.480 -7.320 5.690 1.00 0.00 N ATOM 976 CA ILE A 68 -0.701 -7.391 6.541 1.00 0.00 C ATOM 977 C ILE A 68 -1.866 -8.052 5.811 1.00 0.00 C ATOM 978 O ILE A 68 -2.748 -8.643 6.433 1.00 0.00 O ATOM 979 CB ILE A 68 -1.136 -5.993 7.018 1.00 0.00 C ATOM 980 CG1 ILE A 68 0.035 -5.272 7.689 1.00 0.00 C ATOM 981 CG2 ILE A 68 -2.316 -6.102 7.973 1.00 0.00 C ATOM 982 CD1 ILE A 68 -0.159 -3.775 7.796 1.00 0.00 C ATOM 0 H ILE A 68 0.660 -6.397 5.294 1.00 0.00 H new ATOM 0 HA ILE A 68 -0.429 -7.994 7.408 1.00 0.00 H new ATOM 0 HB ILE A 68 -1.448 -5.410 6.151 1.00 0.00 H new ATOM 0 HG12 ILE A 68 0.181 -5.684 8.688 1.00 0.00 H new ATOM 0 HG13 ILE A 68 0.946 -5.473 7.125 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -2.612 -5.106 8.301 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -3.153 -6.580 7.464 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -2.029 -6.699 8.839 1.00 0.00 H new ATOM 0 HD11 ILE A 68 0.709 -3.329 8.282 1.00 0.00 H new ATOM 0 HD12 ILE A 68 -0.274 -3.351 6.799 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -1.052 -3.565 8.385 1.00 0.00 H new ATOM 994 N CYS A 69 -1.861 -7.948 4.486 1.00 0.00 N ATOM 995 CA CYS A 69 -2.915 -8.537 3.669 1.00 0.00 C ATOM 996 C CYS A 69 -2.577 -9.978 3.300 1.00 0.00 C ATOM 997 O CYS A 69 -3.451 -10.845 3.276 1.00 0.00 O ATOM 998 CB CYS A 69 -3.126 -7.710 2.399 1.00 0.00 C ATOM 999 SG CYS A 69 -4.178 -6.241 2.633 1.00 0.00 S ATOM 0 H CYS A 69 -1.139 -7.461 3.955 1.00 0.00 H new ATOM 0 HA CYS A 69 -3.836 -8.537 4.253 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -2.155 -7.391 2.020 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -3.573 -8.346 1.635 1.00 0.00 H new ATOM 0 HG CYS A 69 -3.763 -5.282 1.860 1.00 0.00 H new ATOM 1004 N ARG A 70 -1.303 -10.227 3.014 1.00 0.00 N ATOM 1005 CA ARG A 70 -0.850 -11.563 2.646 1.00 0.00 C ATOM 1006 C ARG A 70 -1.015 -12.534 3.811 1.00 0.00 C ATOM 1007 O ARG A 70 -1.298 -13.716 3.613 1.00 0.00 O ATOM 1008 CB ARG A 70 0.614 -11.524 2.204 1.00 0.00 C ATOM 1009 CG ARG A 70 1.599 -11.511 3.362 1.00 0.00 C ATOM 1010 CD ARG A 70 3.035 -11.413 2.870 1.00 0.00 C ATOM 1011 NE ARG A 70 3.633 -12.729 2.661 1.00 0.00 N ATOM 1012 CZ ARG A 70 4.944 -12.941 2.612 1.00 0.00 C ATOM 1013 NH1 ARG A 70 5.788 -11.929 2.756 1.00 0.00 N ATOM 1014 NH2 ARG A 70 5.412 -14.167 2.418 1.00 0.00 N ATOM 0 H ARG A 70 -0.567 -9.521 3.030 1.00 0.00 H new ATOM 0 HA ARG A 70 -1.464 -11.912 1.816 1.00 0.00 H new ATOM 0 HB2 ARG A 70 0.818 -12.390 1.574 1.00 0.00 H new ATOM 0 HB3 ARG A 70 0.776 -10.638 1.590 1.00 0.00 H new ATOM 0 HG2 ARG A 70 1.380 -10.669 4.018 1.00 0.00 H new ATOM 0 HG3 ARG A 70 1.477 -12.417 3.955 1.00 0.00 H new ATOM 0 HD2 ARG A 70 3.061 -10.851 1.937 1.00 0.00 H new ATOM 0 HD3 ARG A 70 3.629 -10.856 3.594 1.00 0.00 H new ATOM 0 HE ARG A 70 3.011 -13.529 2.546 1.00 0.00 H new ATOM 0 HH11 ARG A 70 5.432 -10.985 2.905 1.00 0.00 H new ATOM 0 HH12 ARG A 70 6.794 -12.094 2.718 1.00 0.00 H new ATOM 0 HH21 ARG A 70 4.765 -14.948 2.306 1.00 0.00 H new ATOM 0 HH22 ARG A 70 6.418 -14.329 2.381 1.00 0.00 H new ATOM 1028 N LEU A 71 -0.837 -12.027 5.026 1.00 0.00 N ATOM 1029 CA LEU A 71 -0.966 -12.849 6.224 1.00 0.00 C ATOM 1030 C LEU A 71 -2.395 -13.358 6.385 1.00 0.00 C ATOM 1031 O LEU A 71 -2.623 -14.442 6.922 1.00 0.00 O ATOM 1032 CB LEU A 71 -0.555 -12.049 7.462 1.00 0.00 C ATOM 1033 CG LEU A 71 -1.678 -11.299 8.179 1.00 0.00 C ATOM 1034 CD1 LEU A 71 -2.318 -12.182 9.239 1.00 0.00 C ATOM 1035 CD2 LEU A 71 -1.148 -10.015 8.801 1.00 0.00 C ATOM 0 H LEU A 71 -0.603 -11.051 5.207 1.00 0.00 H new ATOM 0 HA LEU A 71 -0.304 -13.708 6.118 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -0.089 -12.731 8.173 1.00 0.00 H new ATOM 0 HB3 LEU A 71 0.207 -11.327 7.167 1.00 0.00 H new ATOM 0 HG LEU A 71 -2.440 -11.037 7.446 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -3.115 -11.631 9.739 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -2.733 -13.073 8.768 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -1.566 -12.475 9.971 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -1.960 -9.494 9.307 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -0.366 -10.255 9.522 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -0.737 -9.375 8.020 1.00 0.00 H new ATOM 1047 N THR A 72 -3.355 -12.568 5.913 1.00 0.00 N ATOM 1048 CA THR A 72 -4.762 -12.939 6.003 1.00 0.00 C ATOM 1049 C THR A 72 -5.211 -13.698 4.760 1.00 0.00 C ATOM 1050 O THR A 72 -6.009 -14.631 4.846 1.00 0.00 O ATOM 1051 CB THR A 72 -5.658 -11.699 6.185 1.00 0.00 C ATOM 1052 OG1 THR A 72 -5.372 -10.734 5.167 1.00 0.00 O ATOM 1053 CG2 THR A 72 -5.447 -11.076 7.556 1.00 0.00 C ATOM 0 H THR A 72 -3.184 -11.668 5.465 1.00 0.00 H new ATOM 0 HA THR A 72 -4.864 -13.584 6.876 1.00 0.00 H new ATOM 0 HB THR A 72 -6.698 -12.014 6.103 1.00 0.00 H new ATOM 0 HG1 THR A 72 -4.741 -11.116 4.522 1.00 0.00 H new ATOM 0 HG21 THR A 72 -6.090 -10.202 7.661 1.00 0.00 H new ATOM 0 HG22 THR A 72 -5.694 -11.804 8.328 1.00 0.00 H new ATOM 0 HG23 THR A 72 -4.405 -10.774 7.662 1.00 0.00 H new