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 -15:sc= 0.694 USER MOD Set 1.2: A 38 CYS SG : rot 121:sc= -4.35! USER MOD Set 1.3: A 66 CYS SG : rot -131:sc= 0.654 USER MOD Set 1.4: A 69 CYS SG : rot 146:sc= 0.859 USER MOD Set 2.1: A 19 CYS SG : rot 180:sc= 0 USER MOD Set 2.2: A 21 CYS SG : rot 128:sc= 0.3 USER MOD Set 2.3: A 23 ASN : amide:sc= -4.34 K(o=-5.2,f=-6.2!) USER MOD Set 2.4: A 27 THR OG1 : rot 180:sc= 0 USER MOD Set 2.5: A 30 MET CE :methyl 151:sc= -0.153 (180deg=0) USER MOD Set 2.6: A 43 HIS : no HD1:sc= -0.578 X(o=-5.2,f=-4.8) USER MOD Set 2.7: A 46 CYS SG : rot -126:sc= -0.439 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot -50:sc= 0.233 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.168 X(o=-0.17,f=-0.18) USER MOD Single : A 39 HIS : no HD1:sc= -0.301 X(o=-0.3,f=-0.089) USER MOD Single : A 42 GLN : amide:sc= -1.57 K(o=-1.6,f=-5.2!) USER MOD Single : A 63 SER OG : rot 6:sc= 0.501 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot 10:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 192 N LYS A 16 0.118 6.124 4.199 1.00 0.00 N ATOM 193 CA LYS A 16 -0.062 5.509 5.509 1.00 0.00 C ATOM 194 C LYS A 16 1.280 5.086 6.100 1.00 0.00 C ATOM 195 O LYS A 16 1.462 5.091 7.317 1.00 0.00 O ATOM 196 CB LYS A 16 -0.989 4.296 5.403 1.00 0.00 C ATOM 197 CG LYS A 16 -1.050 3.464 6.672 1.00 0.00 C ATOM 198 CD LYS A 16 -2.159 3.938 7.597 1.00 0.00 C ATOM 199 CE LYS A 16 -1.741 5.172 8.381 1.00 0.00 C ATOM 200 NZ LYS A 16 -2.655 5.437 9.527 1.00 0.00 N ATOM 0 HA LYS A 16 -0.515 6.248 6.170 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.994 4.638 5.154 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.654 3.664 4.580 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.212 2.417 6.414 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.093 3.520 7.191 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.051 4.162 7.012 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.424 3.138 8.289 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.724 5.040 8.750 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.730 6.037 7.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.336 6.286 10.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.621 5.588 9.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.647 4.622 10.173 1.00 0.00 H new ATOM 214 N VAL A 17 2.217 4.723 5.230 1.00 0.00 N ATOM 215 CA VAL A 17 3.542 4.300 5.666 1.00 0.00 C ATOM 216 C VAL A 17 3.450 3.239 6.756 1.00 0.00 C ATOM 217 O VAL A 17 4.128 3.326 7.780 1.00 0.00 O ATOM 218 CB VAL A 17 4.366 5.491 6.191 1.00 0.00 C ATOM 219 CG1 VAL A 17 5.818 5.086 6.399 1.00 0.00 C ATOM 220 CG2 VAL A 17 4.264 6.671 5.237 1.00 0.00 C ATOM 0 H VAL A 17 2.083 4.713 4.219 1.00 0.00 H new ATOM 0 HA VAL A 17 4.042 3.877 4.795 1.00 0.00 H new ATOM 0 HB VAL A 17 3.958 5.796 7.154 1.00 0.00 H new ATOM 0 HG11 VAL A 17 6.384 5.940 6.770 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.869 4.274 7.124 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.242 4.753 5.452 1.00 0.00 H new ATOM 0 HG21 VAL A 17 4.852 7.503 5.624 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.645 6.381 4.258 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.221 6.975 5.145 1.00 0.00 H new ATOM 230 N ARG A 18 2.607 2.237 6.530 1.00 0.00 N ATOM 231 CA ARG A 18 2.425 1.159 7.493 1.00 0.00 C ATOM 232 C ARG A 18 3.487 0.079 7.307 1.00 0.00 C ATOM 233 O ARG A 18 3.269 -1.086 7.643 1.00 0.00 O ATOM 234 CB ARG A 18 1.030 0.547 7.350 1.00 0.00 C ATOM 235 CG ARG A 18 0.388 0.177 8.677 1.00 0.00 C ATOM 236 CD ARG A 18 0.496 1.311 9.684 1.00 0.00 C ATOM 237 NE ARG A 18 1.686 1.189 10.520 1.00 0.00 N ATOM 238 CZ ARG A 18 1.874 0.204 11.392 1.00 0.00 C ATOM 239 NH1 ARG A 18 0.954 -0.739 11.541 1.00 0.00 N ATOM 240 NH2 ARG A 18 2.985 0.162 12.118 1.00 0.00 N ATOM 0 H ARG A 18 2.039 2.150 5.687 1.00 0.00 H new ATOM 0 HA ARG A 18 2.529 1.579 8.494 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.384 1.253 6.828 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.096 -0.345 6.727 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.661 -0.071 8.518 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.869 -0.715 9.079 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.521 2.264 9.155 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.392 1.320 10.316 1.00 0.00 H new ATOM 0 HE ARG A 18 2.413 1.899 10.430 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.099 -0.710 10.985 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.101 -1.494 12.211 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.695 0.886 12.007 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.129 -0.594 12.787 1.00 0.00 H new ATOM 254 N CYS A 19 4.636 0.473 6.770 1.00 0.00 N ATOM 255 CA CYS A 19 5.732 -0.460 6.538 1.00 0.00 C ATOM 256 C CYS A 19 6.227 -1.056 7.853 1.00 0.00 C ATOM 257 O CYS A 19 6.166 -0.413 8.901 1.00 0.00 O ATOM 258 CB CYS A 19 6.885 0.243 5.819 1.00 0.00 C ATOM 259 SG CYS A 19 8.002 -0.884 4.925 1.00 0.00 S ATOM 0 H CYS A 19 4.833 1.433 6.487 1.00 0.00 H new ATOM 0 HA CYS A 19 5.360 -1.269 5.910 1.00 0.00 H new ATOM 0 HB2 CYS A 19 6.473 0.964 5.113 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.464 0.807 6.550 1.00 0.00 H new ATOM 0 HG CYS A 19 8.942 -0.196 4.349 1.00 0.00 H new ATOM 264 N VAL A 20 6.717 -2.290 7.789 1.00 0.00 N ATOM 265 CA VAL A 20 7.223 -2.974 8.973 1.00 0.00 C ATOM 266 C VAL A 20 8.368 -2.194 9.610 1.00 0.00 C ATOM 267 O VAL A 20 8.575 -2.252 10.823 1.00 0.00 O ATOM 268 CB VAL A 20 7.710 -4.396 8.636 1.00 0.00 C ATOM 269 CG1 VAL A 20 6.534 -5.291 8.276 1.00 0.00 C ATOM 270 CG2 VAL A 20 8.726 -4.356 7.504 1.00 0.00 C ATOM 0 H VAL A 20 6.774 -2.836 6.930 1.00 0.00 H new ATOM 0 HA VAL A 20 6.395 -3.040 9.678 1.00 0.00 H new ATOM 0 HB VAL A 20 8.198 -4.813 9.517 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.897 -6.292 8.041 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.845 -5.344 9.119 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.016 -4.880 7.410 1.00 0.00 H new ATOM 0 HG21 VAL A 20 9.060 -5.369 7.279 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.266 -3.920 6.617 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.581 -3.751 7.804 1.00 0.00 H new ATOM 280 N CYS A 21 9.110 -1.464 8.785 1.00 0.00 N ATOM 281 CA CYS A 21 10.235 -0.671 9.266 1.00 0.00 C ATOM 282 C CYS A 21 9.838 0.151 10.488 1.00 0.00 C ATOM 283 O CYS A 21 10.665 0.436 11.353 1.00 0.00 O ATOM 284 CB CYS A 21 10.745 0.253 8.159 1.00 0.00 C ATOM 285 SG CYS A 21 11.542 -0.617 6.771 1.00 0.00 S ATOM 0 H CYS A 21 8.953 -1.405 7.779 1.00 0.00 H new ATOM 0 HA CYS A 21 11.033 -1.355 9.554 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.909 0.838 7.775 1.00 0.00 H new ATOM 0 HB3 CYS A 21 11.457 0.958 8.588 1.00 0.00 H new ATOM 0 HG CYS A 21 11.007 -0.230 5.651 1.00 0.00 H new ATOM 290 N GLY A 22 8.565 0.529 10.552 1.00 0.00 N ATOM 291 CA GLY A 22 8.080 1.315 11.672 1.00 0.00 C ATOM 292 C GLY A 22 8.512 2.766 11.593 1.00 0.00 C ATOM 293 O GLY A 22 8.795 3.392 12.613 1.00 0.00 O ATOM 0 H GLY A 22 7.861 0.305 9.849 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.992 1.264 11.703 1.00 0.00 H new ATOM 0 HA3 GLY A 22 8.446 0.880 12.602 1.00 0.00 H new ATOM 297 N ASN A 23 8.565 3.300 10.377 1.00 0.00 N ATOM 298 CA ASN A 23 8.969 4.686 10.168 1.00 0.00 C ATOM 299 C ASN A 23 7.782 5.538 9.728 1.00 0.00 C ATOM 300 O ASN A 23 6.666 5.039 9.587 1.00 0.00 O ATOM 301 CB ASN A 23 10.083 4.763 9.122 1.00 0.00 C ATOM 302 CG ASN A 23 9.790 3.910 7.903 1.00 0.00 C ATOM 303 OD1 ASN A 23 10.487 2.930 7.636 1.00 0.00 O ATOM 304 ND2 ASN A 23 8.756 4.279 7.156 1.00 0.00 N ATOM 0 H ASN A 23 8.333 2.794 9.522 1.00 0.00 H new ATOM 0 HA ASN A 23 9.342 5.076 11.115 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.217 5.800 8.813 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.022 4.440 9.571 1.00 0.00 H new ATOM 0 HD21 ASN A 23 8.512 3.743 6.323 1.00 0.00 H new ATOM 0 HD22 ASN A 23 8.206 5.098 7.415 1.00 0.00 H new ATOM 311 N SER A 24 8.033 6.825 9.511 1.00 0.00 N ATOM 312 CA SER A 24 6.985 7.747 9.089 1.00 0.00 C ATOM 313 C SER A 24 7.450 8.596 7.910 1.00 0.00 C ATOM 314 O SER A 24 7.027 9.741 7.749 1.00 0.00 O ATOM 315 CB SER A 24 6.574 8.652 10.252 1.00 0.00 C ATOM 316 OG SER A 24 5.342 9.300 9.984 1.00 0.00 O ATOM 0 H SER A 24 8.952 7.253 9.620 1.00 0.00 H new ATOM 0 HA SER A 24 6.124 7.158 8.773 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.487 8.061 11.164 1.00 0.00 H new ATOM 0 HB3 SER A 24 7.350 9.397 10.429 1.00 0.00 H new ATOM 0 HG SER A 24 5.379 9.719 9.099 1.00 0.00 H new ATOM 322 N LEU A 25 8.324 8.026 7.088 1.00 0.00 N ATOM 323 CA LEU A 25 8.849 8.729 5.922 1.00 0.00 C ATOM 324 C LEU A 25 8.409 8.046 4.631 1.00 0.00 C ATOM 325 O LEU A 25 8.019 6.879 4.637 1.00 0.00 O ATOM 326 CB LEU A 25 10.376 8.791 5.984 1.00 0.00 C ATOM 327 CG LEU A 25 11.118 7.534 5.530 1.00 0.00 C ATOM 328 CD1 LEU A 25 11.387 7.584 4.034 1.00 0.00 C ATOM 329 CD2 LEU A 25 12.420 7.375 6.302 1.00 0.00 C ATOM 0 H LEU A 25 8.684 7.079 7.207 1.00 0.00 H new ATOM 0 HA LEU A 25 8.450 9.743 5.930 1.00 0.00 H new ATOM 0 HB2 LEU A 25 10.711 9.628 5.371 1.00 0.00 H new ATOM 0 HB3 LEU A 25 10.669 9.011 7.011 1.00 0.00 H new ATOM 0 HG LEU A 25 10.488 6.669 5.737 1.00 0.00 H new ATOM 0 HD11 LEU A 25 11.916 6.681 3.729 1.00 0.00 H new ATOM 0 HD12 LEU A 25 10.441 7.650 3.496 1.00 0.00 H new ATOM 0 HD13 LEU A 25 11.997 8.457 3.803 1.00 0.00 H new ATOM 0 HD21 LEU A 25 12.935 6.475 5.966 1.00 0.00 H new ATOM 0 HD22 LEU A 25 13.055 8.243 6.127 1.00 0.00 H new ATOM 0 HD23 LEU A 25 12.204 7.293 7.367 1.00 0.00 H new ATOM 341 N GLU A 26 8.476 8.782 3.526 1.00 0.00 N ATOM 342 CA GLU A 26 8.086 8.246 2.227 1.00 0.00 C ATOM 343 C GLU A 26 9.175 8.492 1.187 1.00 0.00 C ATOM 344 O GLU A 26 9.747 9.580 1.115 1.00 0.00 O ATOM 345 CB GLU A 26 6.771 8.878 1.764 1.00 0.00 C ATOM 346 CG GLU A 26 5.636 8.722 2.762 1.00 0.00 C ATOM 347 CD GLU A 26 4.646 9.869 2.703 1.00 0.00 C ATOM 348 OE1 GLU A 26 4.487 10.459 1.614 1.00 0.00 O ATOM 349 OE2 GLU A 26 4.032 10.178 3.745 1.00 0.00 O ATOM 0 H GLU A 26 8.796 9.750 3.504 1.00 0.00 H new ATOM 0 HA GLU A 26 7.947 7.170 2.334 1.00 0.00 H new ATOM 0 HB2 GLU A 26 6.934 9.939 1.575 1.00 0.00 H new ATOM 0 HB3 GLU A 26 6.475 8.428 0.817 1.00 0.00 H new ATOM 0 HG2 GLU A 26 5.113 7.785 2.569 1.00 0.00 H new ATOM 0 HG3 GLU A 26 6.049 8.655 3.769 1.00 0.00 H new ATOM 356 N THR A 27 9.458 7.472 0.382 1.00 0.00 N ATOM 357 CA THR A 27 10.479 7.575 -0.652 1.00 0.00 C ATOM 358 C THR A 27 9.853 7.601 -2.042 1.00 0.00 C ATOM 359 O THR A 27 8.657 7.355 -2.199 1.00 0.00 O ATOM 360 CB THR A 27 11.478 6.406 -0.574 1.00 0.00 C ATOM 361 OG1 THR A 27 10.779 5.158 -0.635 1.00 0.00 O ATOM 362 CG2 THR A 27 12.292 6.474 0.710 1.00 0.00 C ATOM 0 H THR A 27 8.994 6.565 0.427 1.00 0.00 H new ATOM 0 HA THR A 27 11.011 8.510 -0.478 1.00 0.00 H new ATOM 0 HB THR A 27 12.158 6.483 -1.422 1.00 0.00 H new ATOM 0 HG1 THR A 27 11.422 4.420 -0.586 1.00 0.00 H new ATOM 0 HG21 THR A 27 12.991 5.638 0.743 1.00 0.00 H new ATOM 0 HG22 THR A 27 12.847 7.412 0.740 1.00 0.00 H new ATOM 0 HG23 THR A 27 11.622 6.421 1.568 1.00 0.00 H new ATOM 370 N ASP A 28 10.668 7.899 -3.048 1.00 0.00 N ATOM 371 CA ASP A 28 10.194 7.955 -4.426 1.00 0.00 C ATOM 372 C ASP A 28 9.772 6.572 -4.912 1.00 0.00 C ATOM 373 O ASP A 28 8.953 6.447 -5.822 1.00 0.00 O ATOM 374 CB ASP A 28 11.282 8.521 -5.339 1.00 0.00 C ATOM 375 CG ASP A 28 10.740 8.950 -6.689 1.00 0.00 C ATOM 376 OD1 ASP A 28 10.109 10.025 -6.759 1.00 0.00 O ATOM 377 OD2 ASP A 28 10.945 8.210 -7.674 1.00 0.00 O ATOM 0 H ASP A 28 11.660 8.106 -2.935 1.00 0.00 H new ATOM 0 HA ASP A 28 9.325 8.612 -4.459 1.00 0.00 H new ATOM 0 HB2 ASP A 28 11.753 9.375 -4.852 1.00 0.00 H new ATOM 0 HB3 ASP A 28 12.058 7.769 -5.484 1.00 0.00 H new ATOM 382 N SER A 29 10.338 5.537 -4.299 1.00 0.00 N ATOM 383 CA SER A 29 10.024 4.163 -4.673 1.00 0.00 C ATOM 384 C SER A 29 9.134 3.504 -3.623 1.00 0.00 C ATOM 385 O SER A 29 9.623 2.941 -2.644 1.00 0.00 O ATOM 386 CB SER A 29 11.310 3.354 -4.848 1.00 0.00 C ATOM 387 OG SER A 29 11.872 3.561 -6.133 1.00 0.00 O ATOM 0 H SER A 29 11.016 5.624 -3.542 1.00 0.00 H new ATOM 0 HA SER A 29 9.484 4.184 -5.620 1.00 0.00 H new ATOM 0 HB2 SER A 29 12.031 3.640 -4.082 1.00 0.00 H new ATOM 0 HB3 SER A 29 11.099 2.294 -4.706 1.00 0.00 H new ATOM 0 HG SER A 29 12.694 3.034 -6.219 1.00 0.00 H new ATOM 393 N MET A 30 7.824 3.579 -3.835 1.00 0.00 N ATOM 394 CA MET A 30 6.865 2.989 -2.909 1.00 0.00 C ATOM 395 C MET A 30 5.657 2.436 -3.656 1.00 0.00 C ATOM 396 O MET A 30 5.289 2.938 -4.719 1.00 0.00 O ATOM 397 CB MET A 30 6.412 4.028 -1.881 1.00 0.00 C ATOM 398 CG MET A 30 7.488 4.393 -0.871 1.00 0.00 C ATOM 399 SD MET A 30 6.826 5.258 0.566 1.00 0.00 S ATOM 400 CE MET A 30 6.592 3.895 1.704 1.00 0.00 C ATOM 0 H MET A 30 7.403 4.043 -4.640 1.00 0.00 H new ATOM 0 HA MET A 30 7.357 2.166 -2.391 1.00 0.00 H new ATOM 0 HB2 MET A 30 6.095 4.930 -2.404 1.00 0.00 H new ATOM 0 HB3 MET A 30 5.541 3.645 -1.349 1.00 0.00 H new ATOM 0 HG2 MET A 30 7.995 3.486 -0.542 1.00 0.00 H new ATOM 0 HG3 MET A 30 8.237 5.020 -1.354 1.00 0.00 H new ATOM 0 HE1 MET A 30 6.693 4.254 2.728 1.00 0.00 H new ATOM 0 HE2 MET A 30 5.597 3.472 1.565 1.00 0.00 H new ATOM 0 HE3 MET A 30 7.343 3.128 1.513 1.00 0.00 H new ATOM 410 N ILE A 31 5.044 1.399 -3.095 1.00 0.00 N ATOM 411 CA ILE A 31 3.876 0.778 -3.709 1.00 0.00 C ATOM 412 C ILE A 31 2.697 0.748 -2.743 1.00 0.00 C ATOM 413 O ILE A 31 2.877 0.597 -1.535 1.00 0.00 O ATOM 414 CB ILE A 31 4.181 -0.658 -4.174 1.00 0.00 C ATOM 415 CG1 ILE A 31 4.451 -1.561 -2.969 1.00 0.00 C ATOM 416 CG2 ILE A 31 5.369 -0.666 -5.125 1.00 0.00 C ATOM 417 CD1 ILE A 31 5.855 -1.433 -2.420 1.00 0.00 C ATOM 0 H ILE A 31 5.336 0.971 -2.217 1.00 0.00 H new ATOM 0 HA ILE A 31 3.616 1.385 -4.576 1.00 0.00 H new ATOM 0 HB ILE A 31 3.312 -1.044 -4.706 1.00 0.00 H new ATOM 0 HG12 ILE A 31 3.738 -1.323 -2.180 1.00 0.00 H new ATOM 0 HG13 ILE A 31 4.275 -2.598 -3.256 1.00 0.00 H new ATOM 0 HG21 ILE A 31 5.572 -1.688 -5.445 1.00 0.00 H new ATOM 0 HG22 ILE A 31 5.142 -0.052 -5.996 1.00 0.00 H new ATOM 0 HG23 ILE A 31 6.245 -0.264 -4.616 1.00 0.00 H new ATOM 0 HD11 ILE A 31 5.975 -2.102 -1.568 1.00 0.00 H new ATOM 0 HD12 ILE A 31 6.574 -1.700 -3.194 1.00 0.00 H new ATOM 0 HD13 ILE A 31 6.029 -0.405 -2.102 1.00 0.00 H new ATOM 429 N GLN A 32 1.492 0.891 -3.284 1.00 0.00 N ATOM 430 CA GLN A 32 0.283 0.879 -2.468 1.00 0.00 C ATOM 431 C GLN A 32 -0.403 -0.482 -2.532 1.00 0.00 C ATOM 432 O GLN A 32 -0.376 -1.155 -3.563 1.00 0.00 O ATOM 433 CB GLN A 32 -0.682 1.972 -2.933 1.00 0.00 C ATOM 434 CG GLN A 32 -1.783 2.277 -1.930 1.00 0.00 C ATOM 435 CD GLN A 32 -2.700 3.392 -2.392 1.00 0.00 C ATOM 436 OE1 GLN A 32 -3.109 3.435 -3.553 1.00 0.00 O ATOM 437 NE2 GLN A 32 -3.029 4.303 -1.484 1.00 0.00 N ATOM 0 H GLN A 32 1.326 1.016 -4.283 1.00 0.00 H new ATOM 0 HA GLN A 32 0.570 1.073 -1.434 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.118 2.884 -3.130 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.135 1.668 -3.877 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.371 1.376 -1.757 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.334 2.553 -0.976 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.667 4.229 -0.533 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.643 5.077 -1.737 1.00 0.00 H new ATOM 446 N CYS A 33 -1.017 -0.881 -1.424 1.00 0.00 N ATOM 447 CA CYS A 33 -1.710 -2.162 -1.352 1.00 0.00 C ATOM 448 C CYS A 33 -2.999 -2.130 -2.169 1.00 0.00 C ATOM 449 O CYS A 33 -3.689 -1.112 -2.217 1.00 0.00 O ATOM 450 CB CYS A 33 -2.024 -2.516 0.103 1.00 0.00 C ATOM 451 SG CYS A 33 -2.461 -4.264 0.366 1.00 0.00 S ATOM 0 H CYS A 33 -1.049 -0.336 -0.563 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.054 -2.925 -1.771 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.159 -2.272 0.720 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.848 -1.891 0.448 1.00 0.00 H new ATOM 0 HG CYS A 33 -2.732 -4.820 -0.777 1.00 0.00 H new ATOM 456 N GLU A 34 -3.316 -3.251 -2.809 1.00 0.00 N ATOM 457 CA GLU A 34 -4.521 -3.350 -3.623 1.00 0.00 C ATOM 458 C GLU A 34 -5.771 -3.126 -2.776 1.00 0.00 C ATOM 459 O GLU A 34 -6.647 -2.342 -3.139 1.00 0.00 O ATOM 460 CB GLU A 34 -4.592 -4.718 -4.304 1.00 0.00 C ATOM 461 CG GLU A 34 -3.555 -4.908 -5.399 1.00 0.00 C ATOM 462 CD GLU A 34 -3.915 -4.174 -6.676 1.00 0.00 C ATOM 463 OE1 GLU A 34 -5.080 -4.279 -7.114 1.00 0.00 O ATOM 464 OE2 GLU A 34 -3.030 -3.495 -7.239 1.00 0.00 O ATOM 0 H GLU A 34 -2.755 -4.103 -2.779 1.00 0.00 H new ATOM 0 HA GLU A 34 -4.477 -2.573 -4.387 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -4.461 -5.496 -3.552 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -5.586 -4.851 -4.730 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -2.587 -4.556 -5.043 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -3.449 -5.971 -5.613 1.00 0.00 H new ATOM 471 N ASP A 35 -5.844 -3.822 -1.646 1.00 0.00 N ATOM 472 CA ASP A 35 -6.985 -3.699 -0.746 1.00 0.00 C ATOM 473 C ASP A 35 -7.379 -2.237 -0.563 1.00 0.00 C ATOM 474 O ASP A 35 -6.534 -1.359 -0.387 1.00 0.00 O ATOM 475 CB ASP A 35 -6.661 -4.327 0.611 1.00 0.00 C ATOM 476 CG ASP A 35 -7.883 -4.927 1.278 1.00 0.00 C ATOM 477 OD1 ASP A 35 -8.415 -5.927 0.752 1.00 0.00 O ATOM 478 OD2 ASP A 35 -8.307 -4.397 2.326 1.00 0.00 O ATOM 0 H ASP A 35 -5.127 -4.476 -1.332 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.826 -4.229 -1.192 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -5.906 -5.102 0.478 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -6.229 -3.569 1.265 1.00 0.00 H new ATOM 483 N PRO A 36 -8.692 -1.967 -0.607 1.00 0.00 N ATOM 484 CA PRO A 36 -9.228 -0.612 -0.449 1.00 0.00 C ATOM 485 C PRO A 36 -9.068 -0.088 0.974 1.00 0.00 C ATOM 486 O PRO A 36 -8.546 1.007 1.188 1.00 0.00 O ATOM 487 CB PRO A 36 -10.710 -0.774 -0.796 1.00 0.00 C ATOM 488 CG PRO A 36 -11.014 -2.203 -0.504 1.00 0.00 C ATOM 489 CD PRO A 36 -9.755 -2.965 -0.814 1.00 0.00 C ATOM 0 HA PRO A 36 -8.706 0.109 -1.078 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.332 -0.107 -0.199 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.900 -0.535 -1.842 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.304 -2.335 0.538 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.845 -2.558 -1.113 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.633 -3.825 -0.155 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.756 -3.345 -1.836 1.00 0.00 H new ATOM 497 N ARG A 37 -9.519 -0.876 1.944 1.00 0.00 N ATOM 498 CA ARG A 37 -9.426 -0.491 3.347 1.00 0.00 C ATOM 499 C ARG A 37 -7.969 -0.351 3.778 1.00 0.00 C ATOM 500 O ARG A 37 -7.661 0.337 4.752 1.00 0.00 O ATOM 501 CB ARG A 37 -10.132 -1.522 4.229 1.00 0.00 C ATOM 502 CG ARG A 37 -9.634 -2.943 4.024 1.00 0.00 C ATOM 503 CD ARG A 37 -10.028 -3.845 5.183 1.00 0.00 C ATOM 504 NE ARG A 37 -11.409 -4.307 5.073 1.00 0.00 N ATOM 505 CZ ARG A 37 -12.134 -4.709 6.111 1.00 0.00 C ATOM 506 NH1 ARG A 37 -11.612 -4.706 7.330 1.00 0.00 N ATOM 507 NH2 ARG A 37 -13.384 -5.115 5.931 1.00 0.00 N ATOM 0 H ARG A 37 -9.953 -1.785 1.784 1.00 0.00 H new ATOM 0 HA ARG A 37 -9.916 0.475 3.465 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -9.997 -1.246 5.275 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -11.202 -1.489 4.026 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -10.043 -3.342 3.096 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -8.549 -2.938 3.918 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -9.360 -4.705 5.216 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -9.900 -3.306 6.122 1.00 0.00 H new ATOM 0 HE ARG A 37 -11.840 -4.322 4.149 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -10.651 -4.394 7.473 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -12.171 -5.015 8.125 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -13.789 -5.119 4.995 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -13.940 -5.424 6.729 1.00 0.00 H new ATOM 521 N CYS A 38 -7.075 -1.008 3.045 1.00 0.00 N ATOM 522 CA CYS A 38 -5.651 -0.959 3.351 1.00 0.00 C ATOM 523 C CYS A 38 -4.997 0.258 2.701 1.00 0.00 C ATOM 524 O CYS A 38 -4.613 1.208 3.384 1.00 0.00 O ATOM 525 CB CYS A 38 -4.961 -2.238 2.873 1.00 0.00 C ATOM 526 SG CYS A 38 -3.345 -2.548 3.655 1.00 0.00 S ATOM 0 H CYS A 38 -7.313 -1.580 2.235 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.540 -0.876 4.432 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.616 -3.087 3.069 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.825 -2.183 1.793 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.373 -3.693 4.271 1.00 0.00 H new ATOM 531 N HIS A 39 -4.874 0.221 1.378 1.00 0.00 N ATOM 532 CA HIS A 39 -4.268 1.321 0.636 1.00 0.00 C ATOM 533 C HIS A 39 -3.013 1.825 1.340 1.00 0.00 C ATOM 534 O HIS A 39 -2.722 3.021 1.333 1.00 0.00 O ATOM 535 CB HIS A 39 -5.269 2.465 0.471 1.00 0.00 C ATOM 536 CG HIS A 39 -6.106 2.355 -0.766 1.00 0.00 C ATOM 537 ND1 HIS A 39 -7.314 3.003 -0.918 1.00 0.00 N ATOM 538 CD2 HIS A 39 -5.903 1.668 -1.915 1.00 0.00 C ATOM 539 CE1 HIS A 39 -7.818 2.718 -2.106 1.00 0.00 C ATOM 540 NE2 HIS A 39 -6.981 1.910 -2.730 1.00 0.00 N ATOM 0 H HIS A 39 -5.186 -0.558 0.798 1.00 0.00 H new ATOM 0 HA HIS A 39 -3.986 0.950 -0.349 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -5.924 2.492 1.342 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -4.727 3.411 0.450 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -5.052 1.046 -2.147 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -8.755 3.084 -2.499 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -7.114 1.527 -3.666 1.00 0.00 H new ATOM 549 N VAL A 40 -2.272 0.905 1.949 1.00 0.00 N ATOM 550 CA VAL A 40 -1.047 1.256 2.658 1.00 0.00 C ATOM 551 C VAL A 40 0.148 1.282 1.712 1.00 0.00 C ATOM 552 O VAL A 40 0.166 0.581 0.700 1.00 0.00 O ATOM 553 CB VAL A 40 -0.759 0.268 3.804 1.00 0.00 C ATOM 554 CG1 VAL A 40 -2.014 0.026 4.629 1.00 0.00 C ATOM 555 CG2 VAL A 40 -0.212 -1.041 3.254 1.00 0.00 C ATOM 0 H VAL A 40 -2.499 -0.089 1.966 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.198 2.252 3.075 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.003 0.706 4.456 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.791 -0.675 5.434 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.358 0.969 5.054 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.794 -0.390 3.991 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.014 -1.727 4.077 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -0.943 -1.486 2.579 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.714 -0.849 2.711 1.00 0.00 H new ATOM 565 N TRP A 41 1.144 2.092 2.049 1.00 0.00 N ATOM 566 CA TRP A 41 2.345 2.209 1.228 1.00 0.00 C ATOM 567 C TRP A 41 3.545 1.578 1.926 1.00 0.00 C ATOM 568 O TRP A 41 3.726 1.738 3.133 1.00 0.00 O ATOM 569 CB TRP A 41 2.635 3.678 0.918 1.00 0.00 C ATOM 570 CG TRP A 41 1.573 4.330 0.085 1.00 0.00 C ATOM 571 CD1 TRP A 41 0.337 4.734 0.502 1.00 0.00 C ATOM 572 CD2 TRP A 41 1.654 4.651 -1.308 1.00 0.00 C ATOM 573 NE1 TRP A 41 -0.356 5.287 -0.548 1.00 0.00 N ATOM 574 CE2 TRP A 41 0.430 5.249 -1.669 1.00 0.00 C ATOM 575 CE3 TRP A 41 2.641 4.494 -2.285 1.00 0.00 C ATOM 576 CZ2 TRP A 41 0.170 5.687 -2.965 1.00 0.00 C ATOM 577 CZ3 TRP A 41 2.381 4.929 -3.570 1.00 0.00 C ATOM 578 CH2 TRP A 41 1.154 5.520 -3.901 1.00 0.00 C ATOM 0 H TRP A 41 1.145 2.678 2.884 1.00 0.00 H new ATOM 0 HA TRP A 41 2.169 1.676 0.294 1.00 0.00 H new ATOM 0 HB2 TRP A 41 2.740 4.226 1.855 1.00 0.00 H new ATOM 0 HB3 TRP A 41 3.590 3.751 0.398 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -0.040 4.634 1.509 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -1.302 5.665 -0.500 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.590 4.041 -2.040 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -0.775 6.142 -3.222 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 3.136 4.812 -4.333 1.00 0.00 H new ATOM 0 HH2 TRP A 41 0.982 5.850 -4.915 1.00 0.00 H new ATOM 589 N GLN A 42 4.359 0.860 1.160 1.00 0.00 N ATOM 590 CA GLN A 42 5.541 0.204 1.707 1.00 0.00 C ATOM 591 C GLN A 42 6.752 0.426 0.806 1.00 0.00 C ATOM 592 O GLN A 42 6.623 0.512 -0.415 1.00 0.00 O ATOM 593 CB GLN A 42 5.286 -1.294 1.878 1.00 0.00 C ATOM 594 CG GLN A 42 4.126 -1.611 2.808 1.00 0.00 C ATOM 595 CD GLN A 42 3.952 -3.100 3.037 1.00 0.00 C ATOM 596 OE1 GLN A 42 3.828 -3.875 2.089 1.00 0.00 O ATOM 597 NE2 GLN A 42 3.942 -3.507 4.301 1.00 0.00 N ATOM 0 H GLN A 42 4.222 0.718 0.159 1.00 0.00 H new ATOM 0 HA GLN A 42 5.751 0.643 2.682 1.00 0.00 H new ATOM 0 HB2 GLN A 42 5.088 -1.734 0.901 1.00 0.00 H new ATOM 0 HB3 GLN A 42 6.190 -1.766 2.264 1.00 0.00 H new ATOM 0 HG2 GLN A 42 4.287 -1.116 3.766 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.207 -1.202 2.389 1.00 0.00 H new ATOM 0 HE21 GLN A 42 4.048 -2.829 5.056 1.00 0.00 H new ATOM 0 HE22 GLN A 42 3.828 -4.497 4.517 1.00 0.00 H new ATOM 606 N HIS A 43 7.929 0.518 1.418 1.00 0.00 N ATOM 607 CA HIS A 43 9.164 0.730 0.671 1.00 0.00 C ATOM 608 C HIS A 43 9.401 -0.405 -0.320 1.00 0.00 C ATOM 609 O HIS A 43 9.626 -1.550 0.073 1.00 0.00 O ATOM 610 CB HIS A 43 10.351 0.843 1.628 1.00 0.00 C ATOM 611 CG HIS A 43 10.276 2.031 2.537 1.00 0.00 C ATOM 612 ND1 HIS A 43 10.415 1.941 3.906 1.00 0.00 N ATOM 613 CD2 HIS A 43 10.077 3.342 2.267 1.00 0.00 C ATOM 614 CE1 HIS A 43 10.303 3.145 4.438 1.00 0.00 C ATOM 615 NE2 HIS A 43 10.098 4.013 3.465 1.00 0.00 N ATOM 0 H HIS A 43 8.053 0.449 2.428 1.00 0.00 H new ATOM 0 HA HIS A 43 9.067 1.661 0.113 1.00 0.00 H new ATOM 0 HB2 HIS A 43 10.408 -0.063 2.231 1.00 0.00 H new ATOM 0 HB3 HIS A 43 11.272 0.898 1.047 1.00 0.00 H new ATOM 0 HD2 HIS A 43 9.929 3.779 1.291 1.00 0.00 H new ATOM 0 HE1 HIS A 43 10.368 3.379 5.490 1.00 0.00 H new ATOM 0 HE2 HIS A 43 9.975 5.019 3.584 1.00 0.00 H new ATOM 623 N VAL A 44 9.348 -0.081 -1.608 1.00 0.00 N ATOM 624 CA VAL A 44 9.557 -1.073 -2.656 1.00 0.00 C ATOM 625 C VAL A 44 10.753 -1.964 -2.338 1.00 0.00 C ATOM 626 O VAL A 44 10.833 -3.101 -2.800 1.00 0.00 O ATOM 627 CB VAL A 44 9.779 -0.405 -4.026 1.00 0.00 C ATOM 628 CG1 VAL A 44 10.290 -1.418 -5.038 1.00 0.00 C ATOM 629 CG2 VAL A 44 8.494 0.247 -4.514 1.00 0.00 C ATOM 0 H VAL A 44 9.162 0.861 -1.951 1.00 0.00 H new ATOM 0 HA VAL A 44 8.654 -1.682 -2.699 1.00 0.00 H new ATOM 0 HB VAL A 44 10.535 0.372 -3.914 1.00 0.00 H new ATOM 0 HG11 VAL A 44 10.441 -0.927 -6.000 1.00 0.00 H new ATOM 0 HG12 VAL A 44 11.236 -1.834 -4.691 1.00 0.00 H new ATOM 0 HG13 VAL A 44 9.560 -2.220 -5.150 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.668 0.714 -5.483 1.00 0.00 H new ATOM 0 HG22 VAL A 44 7.716 -0.510 -4.611 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.176 1.005 -3.798 1.00 0.00 H new ATOM 639 N GLY A 45 11.682 -1.438 -1.545 1.00 0.00 N ATOM 640 CA GLY A 45 12.861 -2.199 -1.178 1.00 0.00 C ATOM 641 C GLY A 45 12.732 -2.849 0.185 1.00 0.00 C ATOM 642 O GLY A 45 13.728 -3.070 0.874 1.00 0.00 O ATOM 0 H GLY A 45 11.639 -0.498 -1.151 1.00 0.00 H new ATOM 0 HA2 GLY A 45 13.041 -2.969 -1.928 1.00 0.00 H new ATOM 0 HA3 GLY A 45 13.730 -1.541 -1.182 1.00 0.00 H new ATOM 646 N CYS A 46 11.500 -3.155 0.578 1.00 0.00 N ATOM 647 CA CYS A 46 11.241 -3.782 1.869 1.00 0.00 C ATOM 648 C CYS A 46 10.398 -5.043 1.703 1.00 0.00 C ATOM 649 O CYS A 46 10.585 -6.026 2.419 1.00 0.00 O ATOM 650 CB CYS A 46 10.531 -2.800 2.803 1.00 0.00 C ATOM 651 SG CYS A 46 11.659 -1.760 3.785 1.00 0.00 S ATOM 0 H CYS A 46 10.664 -2.979 0.020 1.00 0.00 H new ATOM 0 HA CYS A 46 12.199 -4.062 2.307 1.00 0.00 H new ATOM 0 HB2 CYS A 46 9.883 -2.155 2.210 1.00 0.00 H new ATOM 0 HB3 CYS A 46 9.888 -3.361 3.481 1.00 0.00 H new ATOM 0 HG CYS A 46 11.368 -1.875 5.047 1.00 0.00 H new ATOM 656 N VAL A 47 9.470 -5.006 0.752 1.00 0.00 N ATOM 657 CA VAL A 47 8.599 -6.146 0.490 1.00 0.00 C ATOM 658 C VAL A 47 8.860 -6.731 -0.894 1.00 0.00 C ATOM 659 O VAL A 47 9.071 -7.935 -1.040 1.00 0.00 O ATOM 660 CB VAL A 47 7.114 -5.753 0.597 1.00 0.00 C ATOM 661 CG1 VAL A 47 6.802 -5.216 1.986 1.00 0.00 C ATOM 662 CG2 VAL A 47 6.754 -4.732 -0.472 1.00 0.00 C ATOM 0 H VAL A 47 9.302 -4.200 0.151 1.00 0.00 H new ATOM 0 HA VAL A 47 8.824 -6.897 1.247 1.00 0.00 H new ATOM 0 HB VAL A 47 6.508 -6.644 0.434 1.00 0.00 H new ATOM 0 HG11 VAL A 47 5.748 -4.944 2.042 1.00 0.00 H new ATOM 0 HG12 VAL A 47 7.019 -5.983 2.730 1.00 0.00 H new ATOM 0 HG13 VAL A 47 7.415 -4.336 2.182 1.00 0.00 H new ATOM 0 HG21 VAL A 47 5.701 -4.466 -0.381 1.00 0.00 H new ATOM 0 HG22 VAL A 47 7.366 -3.839 -0.343 1.00 0.00 H new ATOM 0 HG23 VAL A 47 6.937 -5.158 -1.458 1.00 0.00 H new ATOM 672 N ILE A 48 8.846 -5.870 -1.906 1.00 0.00 N ATOM 673 CA ILE A 48 9.083 -6.301 -3.278 1.00 0.00 C ATOM 674 C ILE A 48 10.499 -6.840 -3.448 1.00 0.00 C ATOM 675 O ILE A 48 11.463 -6.250 -2.957 1.00 0.00 O ATOM 676 CB ILE A 48 8.860 -5.150 -4.276 1.00 0.00 C ATOM 677 CG1 ILE A 48 7.506 -4.484 -4.027 1.00 0.00 C ATOM 678 CG2 ILE A 48 8.949 -5.664 -5.705 1.00 0.00 C ATOM 679 CD1 ILE A 48 6.326 -5.368 -4.366 1.00 0.00 C ATOM 0 H ILE A 48 8.673 -4.870 -1.802 1.00 0.00 H new ATOM 0 HA ILE A 48 8.367 -7.096 -3.487 1.00 0.00 H new ATOM 0 HB ILE A 48 9.642 -4.405 -4.129 1.00 0.00 H new ATOM 0 HG12 ILE A 48 7.441 -4.192 -2.979 1.00 0.00 H new ATOM 0 HG13 ILE A 48 7.446 -3.570 -4.617 1.00 0.00 H new ATOM 0 HG21 ILE A 48 8.789 -4.839 -6.399 1.00 0.00 H new ATOM 0 HG22 ILE A 48 9.935 -6.096 -5.876 1.00 0.00 H new ATOM 0 HG23 ILE A 48 8.186 -6.426 -5.866 1.00 0.00 H new ATOM 0 HD11 ILE A 48 5.399 -4.831 -4.165 1.00 0.00 H new ATOM 0 HD12 ILE A 48 6.366 -5.640 -5.421 1.00 0.00 H new ATOM 0 HD13 ILE A 48 6.361 -6.271 -3.757 1.00 0.00 H new ATOM 850 N LEU A 60 7.464 -3.435 -11.400 1.00 0.00 N ATOM 851 CA LEU A 60 6.642 -3.593 -10.205 1.00 0.00 C ATOM 852 C LEU A 60 5.379 -4.391 -10.515 1.00 0.00 C ATOM 853 O LEU A 60 4.788 -4.271 -11.588 1.00 0.00 O ATOM 854 CB LEU A 60 6.267 -2.223 -9.636 1.00 0.00 C ATOM 855 CG LEU A 60 7.430 -1.352 -9.161 1.00 0.00 C ATOM 856 CD1 LEU A 60 6.986 0.094 -9.005 1.00 0.00 C ATOM 857 CD2 LEU A 60 7.994 -1.883 -7.851 1.00 0.00 C ATOM 0 HA LEU A 60 7.223 -4.141 -9.463 1.00 0.00 H new ATOM 0 HB2 LEU A 60 5.716 -1.673 -10.399 1.00 0.00 H new ATOM 0 HB3 LEU A 60 5.586 -2.374 -8.798 1.00 0.00 H new ATOM 0 HG LEU A 60 8.217 -1.389 -9.914 1.00 0.00 H new ATOM 0 HD11 LEU A 60 7.827 0.698 -8.666 1.00 0.00 H new ATOM 0 HD12 LEU A 60 6.631 0.471 -9.964 1.00 0.00 H new ATOM 0 HD13 LEU A 60 6.181 0.150 -8.273 1.00 0.00 H new ATOM 0 HD21 LEU A 60 8.821 -1.251 -7.528 1.00 0.00 H new ATOM 0 HD22 LEU A 60 7.214 -1.877 -7.090 1.00 0.00 H new ATOM 0 HD23 LEU A 60 8.352 -2.902 -7.996 1.00 0.00 H new ATOM 869 N PRO A 61 4.954 -5.223 -9.553 1.00 0.00 N ATOM 870 CA PRO A 61 3.756 -6.055 -9.698 1.00 0.00 C ATOM 871 C PRO A 61 2.473 -5.230 -9.688 1.00 0.00 C ATOM 872 O PRO A 61 2.125 -4.621 -8.677 1.00 0.00 O ATOM 873 CB PRO A 61 3.811 -6.973 -8.475 1.00 0.00 C ATOM 874 CG PRO A 61 4.604 -6.215 -7.467 1.00 0.00 C ATOM 875 CD PRO A 61 5.610 -5.416 -8.249 1.00 0.00 C ATOM 0 HA PRO A 61 3.743 -6.589 -10.648 1.00 0.00 H new ATOM 0 HB2 PRO A 61 2.811 -7.198 -8.104 1.00 0.00 H new ATOM 0 HB3 PRO A 61 4.284 -7.925 -8.716 1.00 0.00 H new ATOM 0 HG2 PRO A 61 3.962 -5.562 -6.875 1.00 0.00 H new ATOM 0 HG3 PRO A 61 5.099 -6.892 -6.771 1.00 0.00 H new ATOM 0 HD2 PRO A 61 5.831 -4.464 -7.766 1.00 0.00 H new ATOM 0 HD3 PRO A 61 6.555 -5.949 -8.350 1.00 0.00 H new ATOM 883 N GLU A 62 1.775 -5.217 -10.819 1.00 0.00 N ATOM 884 CA GLU A 62 0.530 -4.467 -10.938 1.00 0.00 C ATOM 885 C GLU A 62 -0.301 -4.585 -9.664 1.00 0.00 C ATOM 886 O GLU A 62 -0.950 -3.627 -9.242 1.00 0.00 O ATOM 887 CB GLU A 62 -0.280 -4.966 -12.136 1.00 0.00 C ATOM 888 CG GLU A 62 -1.043 -6.251 -11.862 1.00 0.00 C ATOM 889 CD GLU A 62 -0.153 -7.478 -11.899 1.00 0.00 C ATOM 890 OE1 GLU A 62 0.813 -7.533 -11.109 1.00 0.00 O ATOM 891 OE2 GLU A 62 -0.421 -8.382 -12.718 1.00 0.00 O ATOM 0 H GLU A 62 2.050 -5.716 -11.665 1.00 0.00 H new ATOM 0 HA GLU A 62 0.782 -3.418 -11.091 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -0.986 -4.191 -12.435 1.00 0.00 H new ATOM 0 HB3 GLU A 62 0.393 -5.126 -12.978 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -1.522 -6.183 -10.885 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -1.838 -6.361 -12.600 1.00 0.00 H new ATOM 898 N SER A 63 -0.277 -5.766 -9.056 1.00 0.00 N ATOM 899 CA SER A 63 -1.031 -6.012 -7.832 1.00 0.00 C ATOM 900 C SER A 63 -0.122 -6.557 -6.734 1.00 0.00 C ATOM 901 O SER A 63 0.547 -7.575 -6.915 1.00 0.00 O ATOM 902 CB SER A 63 -2.172 -6.995 -8.100 1.00 0.00 C ATOM 903 OG SER A 63 -1.686 -8.321 -8.218 1.00 0.00 O ATOM 0 H SER A 63 0.257 -6.568 -9.391 1.00 0.00 H new ATOM 0 HA SER A 63 -1.450 -5.064 -7.495 1.00 0.00 H new ATOM 0 HB2 SER A 63 -2.900 -6.942 -7.290 1.00 0.00 H new ATOM 0 HB3 SER A 63 -2.692 -6.712 -9.015 1.00 0.00 H new ATOM 0 HG SER A 63 -0.729 -8.338 -8.009 1.00 0.00 H new ATOM 909 N PHE A 64 -0.104 -5.873 -5.595 1.00 0.00 N ATOM 910 CA PHE A 64 0.722 -6.286 -4.468 1.00 0.00 C ATOM 911 C PHE A 64 -0.073 -6.243 -3.166 1.00 0.00 C ATOM 912 O PHE A 64 -0.995 -5.441 -3.015 1.00 0.00 O ATOM 913 CB PHE A 64 1.956 -5.388 -4.355 1.00 0.00 C ATOM 914 CG PHE A 64 2.638 -5.471 -3.020 1.00 0.00 C ATOM 915 CD1 PHE A 64 3.282 -6.634 -2.627 1.00 0.00 C ATOM 916 CD2 PHE A 64 2.636 -4.387 -2.157 1.00 0.00 C ATOM 917 CE1 PHE A 64 3.911 -6.714 -1.400 1.00 0.00 C ATOM 918 CE2 PHE A 64 3.265 -4.461 -0.928 1.00 0.00 C ATOM 919 CZ PHE A 64 3.902 -5.627 -0.548 1.00 0.00 C ATOM 0 H PHE A 64 -0.653 -5.029 -5.429 1.00 0.00 H new ATOM 0 HA PHE A 64 1.044 -7.313 -4.643 1.00 0.00 H new ATOM 0 HB2 PHE A 64 2.667 -5.661 -5.135 1.00 0.00 H new ATOM 0 HB3 PHE A 64 1.662 -4.355 -4.540 1.00 0.00 H new ATOM 0 HD1 PHE A 64 3.292 -7.488 -3.288 1.00 0.00 H new ATOM 0 HD2 PHE A 64 2.138 -3.474 -2.448 1.00 0.00 H new ATOM 0 HE1 PHE A 64 4.410 -7.626 -1.107 1.00 0.00 H new ATOM 0 HE2 PHE A 64 3.259 -3.608 -0.265 1.00 0.00 H new ATOM 0 HZ PHE A 64 4.392 -5.688 0.413 1.00 0.00 H new ATOM 929 N TYR A 65 0.291 -7.111 -2.229 1.00 0.00 N ATOM 930 CA TYR A 65 -0.390 -7.175 -0.941 1.00 0.00 C ATOM 931 C TYR A 65 0.609 -7.076 0.209 1.00 0.00 C ATOM 932 O TYR A 65 1.555 -7.859 0.295 1.00 0.00 O ATOM 933 CB TYR A 65 -1.188 -8.475 -0.826 1.00 0.00 C ATOM 934 CG TYR A 65 -2.526 -8.427 -1.529 1.00 0.00 C ATOM 935 CD1 TYR A 65 -3.480 -7.477 -1.187 1.00 0.00 C ATOM 936 CD2 TYR A 65 -2.836 -9.333 -2.536 1.00 0.00 C ATOM 937 CE1 TYR A 65 -4.703 -7.431 -1.826 1.00 0.00 C ATOM 938 CE2 TYR A 65 -4.056 -9.293 -3.182 1.00 0.00 C ATOM 939 CZ TYR A 65 -4.987 -8.340 -2.823 1.00 0.00 C ATOM 940 OH TYR A 65 -6.204 -8.298 -3.463 1.00 0.00 O ATOM 0 H TYR A 65 1.053 -7.780 -2.337 1.00 0.00 H new ATOM 0 HA TYR A 65 -1.075 -6.329 -0.879 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -0.598 -9.292 -1.241 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -1.348 -8.701 0.228 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -3.261 -6.762 -0.408 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -2.110 -10.081 -2.818 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -5.434 -6.687 -1.546 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -4.280 -10.004 -3.964 1.00 0.00 H new ATOM 0 HH TYR A 65 -6.243 -9.006 -4.139 1.00 0.00 H new ATOM 950 N CYS A 66 0.391 -6.106 1.090 1.00 0.00 N ATOM 951 CA CYS A 66 1.270 -5.901 2.236 1.00 0.00 C ATOM 952 C CYS A 66 1.322 -7.150 3.111 1.00 0.00 C ATOM 953 O CYS A 66 0.732 -8.177 2.779 1.00 0.00 O ATOM 954 CB CYS A 66 0.795 -4.704 3.062 1.00 0.00 C ATOM 955 SG CYS A 66 -0.784 -4.978 3.928 1.00 0.00 S ATOM 0 H CYS A 66 -0.387 -5.449 1.033 1.00 0.00 H new ATOM 0 HA CYS A 66 2.274 -5.699 1.862 1.00 0.00 H new ATOM 0 HB2 CYS A 66 1.561 -4.456 3.796 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.692 -3.841 2.405 1.00 0.00 H new ATOM 0 HG CYS A 66 -1.582 -3.977 3.703 1.00 0.00 H new ATOM 960 N GLU A 67 2.031 -7.051 4.231 1.00 0.00 N ATOM 961 CA GLU A 67 2.160 -8.173 5.154 1.00 0.00 C ATOM 962 C GLU A 67 0.865 -8.387 5.934 1.00 0.00 C ATOM 963 O GLU A 67 0.612 -9.477 6.449 1.00 0.00 O ATOM 964 CB GLU A 67 3.318 -7.934 6.125 1.00 0.00 C ATOM 965 CG GLU A 67 3.039 -6.849 7.151 1.00 0.00 C ATOM 966 CD GLU A 67 2.388 -7.390 8.409 1.00 0.00 C ATOM 967 OE1 GLU A 67 2.378 -8.625 8.588 1.00 0.00 O ATOM 968 OE2 GLU A 67 1.888 -6.576 9.214 1.00 0.00 O ATOM 0 H GLU A 67 2.524 -6.207 4.521 1.00 0.00 H new ATOM 0 HA GLU A 67 2.365 -9.069 4.569 1.00 0.00 H new ATOM 0 HB2 GLU A 67 3.542 -8.865 6.645 1.00 0.00 H new ATOM 0 HB3 GLU A 67 4.208 -7.664 5.556 1.00 0.00 H new ATOM 0 HG2 GLU A 67 3.974 -6.354 7.414 1.00 0.00 H new ATOM 0 HG3 GLU A 67 2.391 -6.093 6.708 1.00 0.00 H new ATOM 975 N ILE A 68 0.051 -7.340 6.017 1.00 0.00 N ATOM 976 CA ILE A 68 -1.216 -7.414 6.732 1.00 0.00 C ATOM 977 C ILE A 68 -2.284 -8.103 5.890 1.00 0.00 C ATOM 978 O ILE A 68 -3.215 -8.709 6.422 1.00 0.00 O ATOM 979 CB ILE A 68 -1.719 -6.014 7.133 1.00 0.00 C ATOM 980 CG1 ILE A 68 -0.607 -5.231 7.835 1.00 0.00 C ATOM 981 CG2 ILE A 68 -2.943 -6.126 8.029 1.00 0.00 C ATOM 982 CD1 ILE A 68 -0.746 -3.731 7.698 1.00 0.00 C ATOM 0 H ILE A 68 0.247 -6.431 5.598 1.00 0.00 H new ATOM 0 HA ILE A 68 -1.035 -7.999 7.634 1.00 0.00 H new ATOM 0 HB ILE A 68 -2.004 -5.474 6.230 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -0.602 -5.492 8.893 1.00 0.00 H new ATOM 0 HG13 ILE A 68 0.356 -5.537 7.426 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -3.286 -5.128 8.303 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -3.737 -6.649 7.496 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -2.684 -6.681 8.931 1.00 0.00 H new ATOM 0 HD11 ILE A 68 0.076 -3.240 8.220 1.00 0.00 H new ATOM 0 HD12 ILE A 68 -0.721 -3.458 6.643 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -1.693 -3.412 8.133 1.00 0.00 H new ATOM 994 N CYS A 69 -2.144 -8.007 4.572 1.00 0.00 N ATOM 995 CA CYS A 69 -3.095 -8.622 3.654 1.00 0.00 C ATOM 996 C CYS A 69 -2.637 -10.022 3.254 1.00 0.00 C ATOM 997 O CYS A 69 -3.433 -10.961 3.223 1.00 0.00 O ATOM 998 CB CYS A 69 -3.266 -7.753 2.406 1.00 0.00 C ATOM 999 SG CYS A 69 -4.277 -6.261 2.672 1.00 0.00 S ATOM 0 H CYS A 69 -1.380 -7.509 4.116 1.00 0.00 H new ATOM 0 HA CYS A 69 -4.054 -8.705 4.165 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -2.281 -7.453 2.048 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -3.722 -8.353 1.618 1.00 0.00 H new ATOM 0 HG CYS A 69 -3.831 -5.296 1.924 1.00 0.00 H new ATOM 1004 N ARG A 70 -1.350 -10.153 2.950 1.00 0.00 N ATOM 1005 CA ARG A 70 -0.787 -11.437 2.551 1.00 0.00 C ATOM 1006 C ARG A 70 -0.990 -12.483 3.643 1.00 0.00 C ATOM 1007 O ARG A 70 -1.153 -13.670 3.359 1.00 0.00 O ATOM 1008 CB ARG A 70 0.704 -11.290 2.241 1.00 0.00 C ATOM 1009 CG ARG A 70 1.564 -11.071 3.475 1.00 0.00 C ATOM 1010 CD ARG A 70 2.001 -12.392 4.090 1.00 0.00 C ATOM 1011 NE ARG A 70 3.052 -12.209 5.088 1.00 0.00 N ATOM 1012 CZ ARG A 70 4.339 -12.088 4.786 1.00 0.00 C ATOM 1013 NH1 ARG A 70 4.734 -12.130 3.521 1.00 0.00 N ATOM 1014 NH2 ARG A 70 5.236 -11.924 5.751 1.00 0.00 N ATOM 0 H ARG A 70 -0.678 -9.386 2.972 1.00 0.00 H new ATOM 0 HA ARG A 70 -1.307 -11.770 1.653 1.00 0.00 H new ATOM 0 HB2 ARG A 70 1.049 -12.185 1.723 1.00 0.00 H new ATOM 0 HB3 ARG A 70 0.844 -10.452 1.558 1.00 0.00 H new ATOM 0 HG2 ARG A 70 2.443 -10.484 3.208 1.00 0.00 H new ATOM 0 HG3 ARG A 70 1.006 -10.492 4.211 1.00 0.00 H new ATOM 0 HD2 ARG A 70 1.142 -12.878 4.553 1.00 0.00 H new ATOM 0 HD3 ARG A 70 2.359 -13.057 3.304 1.00 0.00 H new ATOM 0 HE ARG A 70 2.782 -12.172 6.071 1.00 0.00 H new ATOM 0 HH11 ARG A 70 4.048 -12.256 2.776 1.00 0.00 H new ATOM 0 HH12 ARG A 70 5.724 -12.037 3.292 1.00 0.00 H new ATOM 0 HH21 ARG A 70 4.936 -11.891 6.725 1.00 0.00 H new ATOM 0 HH22 ARG A 70 6.225 -11.831 5.518 1.00 0.00 H new ATOM 1028 N LEU A 71 -0.977 -12.034 4.894 1.00 0.00 N ATOM 1029 CA LEU A 71 -1.159 -12.931 6.030 1.00 0.00 C ATOM 1030 C LEU A 71 -2.544 -13.568 6.004 1.00 0.00 C ATOM 1031 O LEU A 71 -2.706 -14.742 6.340 1.00 0.00 O ATOM 1032 CB LEU A 71 -0.959 -12.170 7.342 1.00 0.00 C ATOM 1033 CG LEU A 71 -2.213 -11.539 7.949 1.00 0.00 C ATOM 1034 CD1 LEU A 71 -2.951 -12.546 8.817 1.00 0.00 C ATOM 1035 CD2 LEU A 71 -1.849 -10.301 8.757 1.00 0.00 C ATOM 0 H LEU A 71 -0.842 -11.055 5.147 1.00 0.00 H new ATOM 0 HA LEU A 71 -0.414 -13.724 5.959 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -0.530 -12.854 8.074 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -0.225 -11.382 7.174 1.00 0.00 H new ATOM 0 HG LEU A 71 -2.874 -11.237 7.137 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -3.840 -12.079 9.240 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -3.245 -13.403 8.211 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -2.298 -12.879 9.623 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -2.753 -9.865 9.182 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -1.168 -10.579 9.561 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -1.365 -9.572 8.107 1.00 0.00 H new ATOM 1047 N THR A 72 -3.542 -12.788 5.601 1.00 0.00 N ATOM 1048 CA THR A 72 -4.914 -13.276 5.530 1.00 0.00 C ATOM 1049 C THR A 72 -5.140 -14.098 4.267 1.00 0.00 C ATOM 1050 O THR A 72 -5.764 -13.632 3.315 1.00 0.00 O ATOM 1051 CB THR A 72 -5.925 -12.115 5.561 1.00 0.00 C ATOM 1052 OG1 THR A 72 -5.579 -11.137 4.574 1.00 0.00 O ATOM 1053 CG2 THR A 72 -5.961 -11.465 6.936 1.00 0.00 C ATOM 0 H THR A 72 -3.426 -11.815 5.319 1.00 0.00 H new ATOM 0 HA THR A 72 -5.071 -13.908 6.404 1.00 0.00 H new ATOM 0 HB THR A 72 -6.914 -12.518 5.341 1.00 0.00 H new ATOM 0 HG1 THR A 72 -4.870 -11.491 3.998 1.00 0.00 H new ATOM 0 HG21 THR A 72 -6.682 -10.648 6.933 1.00 0.00 H new ATOM 0 HG22 THR A 72 -6.254 -12.205 7.681 1.00 0.00 H new ATOM 0 HG23 THR A 72 -4.973 -11.076 7.180 1.00 0.00 H new