USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 347 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 30 THR OG1 : rot 180:sc= 0.356 USER MOD Set 1.2: A 37 THR OG1 : rot -52:sc= 0.376 USER MOD Set 2.1: A 34 CYS SG : rot -137:sc= -0.318 USER MOD Set 2.2: A 36 HIS : no HD1:sc= -3.02 K(o=-5.8,f=-7.4!) USER MOD Set 2.3: A 53 CYS SG : rot 171:sc= -0.597 USER MOD Set 2.4: A 56 CYS SG : rot -109:sc= -1.82 USER MOD Set 3.1: A 19 SER OG : rot -140:sc= 0 USER MOD Set 3.2: A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 4.1: A 18 CYS SG : rot 129:sc= 1.52 USER MOD Set 4.2: A 21 CYS SG : rot -66:sc= 0.337 USER MOD Set 4.3: A 39 CYS SG : rot 161:sc= -0.347 USER MOD Set 4.4: A 42 CYS SG : rot 152:sc= -0.0451 USER MOD Single : A 22 LYS NZ :NH3+ 175:sc= 0.694 (180deg=0.678) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 3:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -1.62 K(o=-1.6,f=-0.76) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= -1.15 X(o=-1.1,f=-1) USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 212 N LEU A 17 -7.027 -8.167 4.724 1.00 0.00 N ATOM 213 CA LEU A 17 -7.167 -6.930 5.485 1.00 0.00 C ATOM 214 C LEU A 17 -5.802 -6.342 5.824 1.00 0.00 C ATOM 215 O LEU A 17 -4.783 -7.029 5.754 1.00 0.00 O ATOM 216 CB LEU A 17 -7.959 -7.185 6.769 1.00 0.00 C ATOM 217 CG LEU A 17 -9.477 -7.283 6.613 1.00 0.00 C ATOM 218 CD1 LEU A 17 -10.126 -7.655 7.937 1.00 0.00 C ATOM 219 CD2 LEU A 17 -10.045 -5.973 6.088 1.00 0.00 C ATOM 0 HA LEU A 17 -7.708 -6.212 4.868 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.599 -8.112 7.216 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.737 -6.384 7.474 1.00 0.00 H new ATOM 0 HG LEU A 17 -9.699 -8.068 5.890 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -11.206 -7.720 7.807 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -9.742 -8.618 8.272 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -9.896 -6.893 8.682 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -11.126 -6.061 5.983 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.813 -5.170 6.787 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -9.604 -5.748 5.117 1.00 0.00 H new ATOM 231 N CYS A 18 -5.789 -5.065 6.194 1.00 0.00 N ATOM 232 CA CYS A 18 -4.549 -4.384 6.546 1.00 0.00 C ATOM 233 C CYS A 18 -4.084 -4.787 7.943 1.00 0.00 C ATOM 234 O CYS A 18 -4.841 -5.377 8.713 1.00 0.00 O ATOM 235 CB CYS A 18 -4.740 -2.867 6.478 1.00 0.00 C ATOM 236 SG CYS A 18 -3.183 -1.920 6.501 1.00 0.00 S ATOM 0 H CYS A 18 -6.623 -4.482 6.258 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.784 -4.681 5.828 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.289 -2.621 5.569 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.357 -2.551 7.319 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.170 -1.081 5.508 1.00 0.00 H new ATOM 241 N SER A 19 -2.835 -4.464 8.261 1.00 0.00 N ATOM 242 CA SER A 19 -2.268 -4.795 9.563 1.00 0.00 C ATOM 243 C SER A 19 -2.061 -3.537 10.401 1.00 0.00 C ATOM 244 O SER A 19 -1.905 -3.610 11.620 1.00 0.00 O ATOM 245 CB SER A 19 -0.938 -5.531 9.391 1.00 0.00 C ATOM 246 OG SER A 19 -1.135 -6.933 9.331 1.00 0.00 O ATOM 0 H SER A 19 -2.196 -3.973 7.635 1.00 0.00 H new ATOM 0 HA SER A 19 -2.971 -5.446 10.083 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.446 -5.191 8.480 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.275 -5.289 10.221 1.00 0.00 H new ATOM 0 HG SER A 19 -0.424 -7.385 9.832 1.00 0.00 H new ATOM 252 N ILE A 20 -2.061 -2.385 9.738 1.00 0.00 N ATOM 253 CA ILE A 20 -1.875 -1.112 10.422 1.00 0.00 C ATOM 254 C ILE A 20 -3.213 -0.431 10.691 1.00 0.00 C ATOM 255 O ILE A 20 -3.430 0.132 11.764 1.00 0.00 O ATOM 256 CB ILE A 20 -0.983 -0.159 9.603 1.00 0.00 C ATOM 257 CG1 ILE A 20 0.416 -0.755 9.433 1.00 0.00 C ATOM 258 CG2 ILE A 20 -0.906 1.203 10.276 1.00 0.00 C ATOM 259 CD1 ILE A 20 1.204 -0.133 8.302 1.00 0.00 C ATOM 0 H ILE A 20 -2.188 -2.308 8.729 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.385 -1.332 11.370 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.425 -0.030 8.615 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.971 -0.630 10.363 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.327 -1.827 9.256 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.272 1.865 9.686 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.906 1.629 10.350 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.484 1.092 11.275 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.185 -0.604 8.240 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.671 -0.280 7.363 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.325 0.934 8.487 1.00 0.00 H new ATOM 271 N CYS A 21 -4.108 -0.489 9.711 1.00 0.00 N ATOM 272 CA CYS A 21 -5.426 0.120 9.841 1.00 0.00 C ATOM 273 C CYS A 21 -6.515 -0.948 9.891 1.00 0.00 C ATOM 274 O CYS A 21 -7.705 -0.635 9.948 1.00 0.00 O ATOM 275 CB CYS A 21 -5.687 1.076 8.675 1.00 0.00 C ATOM 276 SG CYS A 21 -6.114 0.243 7.112 1.00 0.00 S ATOM 0 H CYS A 21 -3.944 -0.952 8.817 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.449 0.682 10.775 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.498 1.752 8.948 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.800 1.690 8.517 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.087 -0.430 6.684 1.00 0.00 H new ATOM 281 N LYS A 22 -6.101 -2.210 9.871 1.00 0.00 N ATOM 282 CA LYS A 22 -7.039 -3.325 9.916 1.00 0.00 C ATOM 283 C LYS A 22 -8.250 -3.053 9.029 1.00 0.00 C ATOM 284 O LYS A 22 -9.366 -3.463 9.343 1.00 0.00 O ATOM 285 CB LYS A 22 -7.494 -3.578 11.355 1.00 0.00 C ATOM 286 CG LYS A 22 -6.526 -4.427 12.159 1.00 0.00 C ATOM 287 CD LYS A 22 -5.446 -3.578 12.809 1.00 0.00 C ATOM 288 CE LYS A 22 -4.713 -4.347 13.898 1.00 0.00 C ATOM 289 NZ LYS A 22 -3.690 -5.270 13.332 1.00 0.00 N ATOM 0 H LYS A 22 -5.120 -2.487 9.824 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.528 -4.212 9.542 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.628 -2.620 11.858 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.467 -4.069 11.338 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.072 -4.974 12.928 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.064 -5.169 11.508 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.734 -3.250 12.051 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.894 -2.680 13.235 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.232 -3.644 14.578 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.432 -4.918 14.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.155 -5.712 14.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.161 -6.008 12.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.039 -4.735 12.723 1.00 0.00 H new ATOM 303 N GLY A 23 -8.020 -2.361 7.917 1.00 0.00 N ATOM 304 CA GLY A 23 -9.101 -2.048 7.001 1.00 0.00 C ATOM 305 C GLY A 23 -8.808 -2.496 5.583 1.00 0.00 C ATOM 306 O GLY A 23 -7.648 -2.571 5.176 1.00 0.00 O ATOM 0 H GLY A 23 -7.104 -2.012 7.634 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -10.017 -2.526 7.348 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.280 -0.973 7.009 1.00 0.00 H new ATOM 310 N TYR A 24 -9.860 -2.797 4.830 1.00 0.00 N ATOM 311 CA TYR A 24 -9.709 -3.244 3.450 1.00 0.00 C ATOM 312 C TYR A 24 -8.661 -2.411 2.719 1.00 0.00 C ATOM 313 O TYR A 24 -8.506 -1.217 2.979 1.00 0.00 O ATOM 314 CB TYR A 24 -11.048 -3.159 2.715 1.00 0.00 C ATOM 315 CG TYR A 24 -11.902 -4.397 2.868 1.00 0.00 C ATOM 316 CD1 TYR A 24 -11.389 -5.658 2.589 1.00 0.00 C ATOM 317 CD2 TYR A 24 -13.222 -4.306 3.292 1.00 0.00 C ATOM 318 CE1 TYR A 24 -12.166 -6.792 2.727 1.00 0.00 C ATOM 319 CE2 TYR A 24 -14.006 -5.435 3.434 1.00 0.00 C ATOM 320 CZ TYR A 24 -13.474 -6.675 3.149 1.00 0.00 C ATOM 321 OH TYR A 24 -14.251 -7.802 3.289 1.00 0.00 O ATOM 0 H TYR A 24 -10.826 -2.740 5.152 1.00 0.00 H new ATOM 0 HA TYR A 24 -9.376 -4.282 3.465 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -11.603 -2.297 3.086 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -10.861 -2.986 1.655 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -10.365 -5.753 2.259 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -13.642 -3.336 3.514 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -11.752 -7.764 2.506 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -15.030 -5.347 3.766 1.00 0.00 H new ATOM 0 HH TYR A 24 -15.146 -7.546 3.595 1.00 0.00 H new ATOM 331 N LEU A 25 -7.943 -3.049 1.801 1.00 0.00 N ATOM 332 CA LEU A 25 -6.909 -2.369 1.029 1.00 0.00 C ATOM 333 C LEU A 25 -7.521 -1.575 -0.121 1.00 0.00 C ATOM 334 O LEU A 25 -8.535 -1.975 -0.693 1.00 0.00 O ATOM 335 CB LEU A 25 -5.901 -3.382 0.484 1.00 0.00 C ATOM 336 CG LEU A 25 -5.341 -4.382 1.496 1.00 0.00 C ATOM 337 CD1 LEU A 25 -4.968 -5.686 0.808 1.00 0.00 C ATOM 338 CD2 LEU A 25 -4.137 -3.794 2.217 1.00 0.00 C ATOM 0 H LEU A 25 -8.058 -4.037 1.573 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.394 -1.674 1.693 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.377 -3.940 -0.323 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.067 -2.834 0.045 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.114 -4.593 2.235 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.571 -6.385 1.544 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.853 -6.116 0.339 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.212 -5.493 0.047 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.752 -4.520 2.933 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.360 -3.553 1.491 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.435 -2.888 2.744 1.00 0.00 H new ATOM 350 N ILE A 26 -6.897 -0.450 -0.454 1.00 0.00 N ATOM 351 CA ILE A 26 -7.379 0.398 -1.537 1.00 0.00 C ATOM 352 C ILE A 26 -6.460 0.313 -2.752 1.00 0.00 C ATOM 353 O ILE A 26 -6.880 -0.100 -3.833 1.00 0.00 O ATOM 354 CB ILE A 26 -7.491 1.868 -1.094 1.00 0.00 C ATOM 355 CG1 ILE A 26 -8.404 1.987 0.128 1.00 0.00 C ATOM 356 CG2 ILE A 26 -8.013 2.727 -2.237 1.00 0.00 C ATOM 357 CD1 ILE A 26 -9.863 1.736 -0.180 1.00 0.00 C ATOM 0 H ILE A 26 -6.057 -0.105 0.010 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.370 0.032 -1.807 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.499 2.226 -0.819 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -8.074 1.278 0.888 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.298 2.984 0.555 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -8.087 3.764 -1.909 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -7.329 2.662 -3.083 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -8.998 2.371 -2.539 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -10.450 1.837 0.733 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -10.209 2.461 -0.917 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.983 0.729 -0.578 1.00 0.00 H new ATOM 369 N ASP A 27 -5.205 0.705 -2.565 1.00 0.00 N ATOM 370 CA ASP A 27 -4.225 0.671 -3.645 1.00 0.00 C ATOM 371 C ASP A 27 -3.504 -0.673 -3.682 1.00 0.00 C ATOM 372 O ASP A 27 -3.108 -1.147 -4.746 1.00 0.00 O ATOM 373 CB ASP A 27 -3.211 1.803 -3.477 1.00 0.00 C ATOM 374 CG ASP A 27 -2.463 2.105 -4.761 1.00 0.00 C ATOM 375 OD1 ASP A 27 -1.606 1.287 -5.156 1.00 0.00 O ATOM 376 OD2 ASP A 27 -2.736 3.160 -5.372 1.00 0.00 O ATOM 0 H ASP A 27 -4.842 1.050 -1.676 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.755 0.805 -4.588 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.727 2.702 -3.140 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.497 1.535 -2.698 1.00 0.00 H new ATOM 381 N ALA A 28 -3.337 -1.281 -2.512 1.00 0.00 N ATOM 382 CA ALA A 28 -2.664 -2.571 -2.411 1.00 0.00 C ATOM 383 C ALA A 28 -1.206 -2.465 -2.842 1.00 0.00 C ATOM 384 O ALA A 28 -0.753 -3.194 -3.725 1.00 0.00 O ATOM 385 CB ALA A 28 -3.390 -3.612 -3.250 1.00 0.00 C ATOM 0 H ALA A 28 -3.658 -0.902 -1.621 1.00 0.00 H new ATOM 0 HA ALA A 28 -2.685 -2.883 -1.367 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.877 -4.570 -3.165 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.415 -3.717 -2.893 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.399 -3.296 -4.293 1.00 0.00 H new ATOM 391 N THR A 29 -0.473 -1.550 -2.214 1.00 0.00 N ATOM 392 CA THR A 29 0.935 -1.347 -2.534 1.00 0.00 C ATOM 393 C THR A 29 1.810 -2.390 -1.849 1.00 0.00 C ATOM 394 O THR A 29 1.893 -2.437 -0.621 1.00 0.00 O ATOM 395 CB THR A 29 1.408 0.058 -2.118 1.00 0.00 C ATOM 396 OG1 THR A 29 0.718 1.054 -2.881 1.00 0.00 O ATOM 397 CG2 THR A 29 2.909 0.206 -2.321 1.00 0.00 C ATOM 0 H THR A 29 -0.831 -0.938 -1.481 1.00 0.00 H new ATOM 0 HA THR A 29 1.032 -1.449 -3.615 1.00 0.00 H new ATOM 0 HB THR A 29 1.185 0.193 -1.060 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.068 0.621 -3.473 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.220 1.207 -2.020 1.00 0.00 H new ATOM 0 HG22 THR A 29 3.433 -0.534 -1.716 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.151 0.052 -3.373 1.00 0.00 H new ATOM 405 N THR A 30 2.464 -3.226 -2.649 1.00 0.00 N ATOM 406 CA THR A 30 3.334 -4.269 -2.120 1.00 0.00 C ATOM 407 C THR A 30 4.803 -3.905 -2.303 1.00 0.00 C ATOM 408 O THR A 30 5.162 -3.190 -3.239 1.00 0.00 O ATOM 409 CB THR A 30 3.063 -5.624 -2.799 1.00 0.00 C ATOM 410 OG1 THR A 30 1.696 -6.005 -2.607 1.00 0.00 O ATOM 411 CG2 THR A 30 3.978 -6.703 -2.239 1.00 0.00 C ATOM 0 H THR A 30 2.408 -3.201 -3.667 1.00 0.00 H new ATOM 0 HA THR A 30 3.114 -4.355 -1.056 1.00 0.00 H new ATOM 0 HB THR A 30 3.263 -5.516 -3.865 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.532 -6.867 -3.043 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.768 -7.651 -2.734 1.00 0.00 H new ATOM 0 HG22 THR A 30 5.017 -6.425 -2.413 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.805 -6.807 -1.168 1.00 0.00 H new ATOM 419 N ILE A 31 5.647 -4.403 -1.406 1.00 0.00 N ATOM 420 CA ILE A 31 7.077 -4.131 -1.471 1.00 0.00 C ATOM 421 C ILE A 31 7.752 -4.987 -2.538 1.00 0.00 C ATOM 422 O ILE A 31 7.149 -5.915 -3.079 1.00 0.00 O ATOM 423 CB ILE A 31 7.761 -4.388 -0.115 1.00 0.00 C ATOM 424 CG1 ILE A 31 6.880 -3.884 1.029 1.00 0.00 C ATOM 425 CG2 ILE A 31 9.126 -3.716 -0.075 1.00 0.00 C ATOM 426 CD1 ILE A 31 7.005 -2.397 1.278 1.00 0.00 C ATOM 0 H ILE A 31 5.365 -4.997 -0.626 1.00 0.00 H new ATOM 0 HA ILE A 31 7.186 -3.078 -1.731 1.00 0.00 H new ATOM 0 HB ILE A 31 7.902 -5.462 0.006 1.00 0.00 H new ATOM 0 HG12 ILE A 31 5.839 -4.121 0.807 1.00 0.00 H new ATOM 0 HG13 ILE A 31 7.141 -4.420 1.941 1.00 0.00 H new ATOM 0 HG21 ILE A 31 9.597 -3.906 0.889 1.00 0.00 H new ATOM 0 HG22 ILE A 31 9.753 -4.118 -0.871 1.00 0.00 H new ATOM 0 HG23 ILE A 31 9.007 -2.642 -0.215 1.00 0.00 H new ATOM 0 HD11 ILE A 31 6.352 -2.110 2.103 1.00 0.00 H new ATOM 0 HD12 ILE A 31 8.037 -2.156 1.531 1.00 0.00 H new ATOM 0 HD13 ILE A 31 6.715 -1.852 0.380 1.00 0.00 H new ATOM 438 N THR A 32 9.008 -4.671 -2.836 1.00 0.00 N ATOM 439 CA THR A 32 9.765 -5.411 -3.838 1.00 0.00 C ATOM 440 C THR A 32 10.756 -6.366 -3.183 1.00 0.00 C ATOM 441 O THR A 32 11.093 -7.407 -3.747 1.00 0.00 O ATOM 442 CB THR A 32 10.531 -4.461 -4.778 1.00 0.00 C ATOM 443 OG1 THR A 32 9.647 -3.453 -5.283 1.00 0.00 O ATOM 444 CG2 THR A 32 11.147 -5.228 -5.938 1.00 0.00 C ATOM 0 H THR A 32 9.523 -3.907 -2.398 1.00 0.00 H new ATOM 0 HA THR A 32 9.043 -5.983 -4.421 1.00 0.00 H new ATOM 0 HB THR A 32 11.332 -3.990 -4.208 1.00 0.00 H new ATOM 0 HG1 THR A 32 10.142 -2.852 -5.878 1.00 0.00 H new ATOM 0 HG21 THR A 32 11.683 -4.536 -6.588 1.00 0.00 H new ATOM 0 HG22 THR A 32 11.841 -5.975 -5.553 1.00 0.00 H new ATOM 0 HG23 THR A 32 10.359 -5.723 -6.506 1.00 0.00 H new ATOM 452 N GLU A 33 11.218 -6.006 -1.989 1.00 0.00 N ATOM 453 CA GLU A 33 12.170 -6.834 -1.258 1.00 0.00 C ATOM 454 C GLU A 33 11.451 -7.922 -0.467 1.00 0.00 C ATOM 455 O GLU A 33 11.571 -9.109 -0.771 1.00 0.00 O ATOM 456 CB GLU A 33 13.009 -5.971 -0.313 1.00 0.00 C ATOM 457 CG GLU A 33 14.155 -6.723 0.342 1.00 0.00 C ATOM 458 CD GLU A 33 13.690 -7.952 1.098 1.00 0.00 C ATOM 459 OE1 GLU A 33 13.084 -7.790 2.178 1.00 0.00 O ATOM 460 OE2 GLU A 33 13.932 -9.075 0.610 1.00 0.00 O ATOM 0 H GLU A 33 10.949 -5.148 -1.508 1.00 0.00 H new ATOM 0 HA GLU A 33 12.828 -7.312 -1.983 1.00 0.00 H new ATOM 0 HB2 GLU A 33 13.412 -5.124 -0.869 1.00 0.00 H new ATOM 0 HB3 GLU A 33 12.362 -5.563 0.464 1.00 0.00 H new ATOM 0 HG2 GLU A 33 14.873 -7.021 -0.422 1.00 0.00 H new ATOM 0 HG3 GLU A 33 14.678 -6.056 1.027 1.00 0.00 H new ATOM 467 N CYS A 34 10.703 -7.509 0.551 1.00 0.00 N ATOM 468 CA CYS A 34 9.964 -8.447 1.388 1.00 0.00 C ATOM 469 C CYS A 34 8.658 -8.862 0.717 1.00 0.00 C ATOM 470 O CYS A 34 8.080 -9.898 1.047 1.00 0.00 O ATOM 471 CB CYS A 34 9.673 -7.823 2.754 1.00 0.00 C ATOM 472 SG CYS A 34 8.878 -6.186 2.670 1.00 0.00 S ATOM 0 H CYS A 34 10.593 -6.530 0.816 1.00 0.00 H new ATOM 0 HA CYS A 34 10.579 -9.336 1.526 1.00 0.00 H new ATOM 0 HB2 CYS A 34 9.031 -8.498 3.320 1.00 0.00 H new ATOM 0 HB3 CYS A 34 10.608 -7.733 3.307 1.00 0.00 H new ATOM 0 HG CYS A 34 9.427 -5.392 3.540 1.00 0.00 H new ATOM 477 N LEU A 35 8.199 -8.047 -0.226 1.00 0.00 N ATOM 478 CA LEU A 35 6.960 -8.329 -0.944 1.00 0.00 C ATOM 479 C LEU A 35 5.767 -8.329 0.006 1.00 0.00 C ATOM 480 O LEU A 35 4.924 -9.225 -0.040 1.00 0.00 O ATOM 481 CB LEU A 35 7.058 -9.678 -1.659 1.00 0.00 C ATOM 482 CG LEU A 35 7.756 -9.668 -3.019 1.00 0.00 C ATOM 483 CD1 LEU A 35 9.249 -9.909 -2.855 1.00 0.00 C ATOM 484 CD2 LEU A 35 7.143 -10.713 -3.940 1.00 0.00 C ATOM 0 H LEU A 35 8.665 -7.186 -0.512 1.00 0.00 H new ATOM 0 HA LEU A 35 6.811 -7.542 -1.684 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.586 -10.374 -1.007 1.00 0.00 H new ATOM 0 HB3 LEU A 35 6.050 -10.069 -1.794 1.00 0.00 H new ATOM 0 HG LEU A 35 7.615 -8.686 -3.471 1.00 0.00 H new ATOM 0 HD11 LEU A 35 9.729 -9.898 -3.834 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.678 -9.124 -2.232 1.00 0.00 H new ATOM 0 HD13 LEU A 35 9.411 -10.877 -2.382 1.00 0.00 H new ATOM 0 HD21 LEU A 35 7.652 -10.692 -4.904 1.00 0.00 H new ATOM 0 HD22 LEU A 35 7.253 -11.701 -3.493 1.00 0.00 H new ATOM 0 HD23 LEU A 35 6.085 -10.495 -4.084 1.00 0.00 H new ATOM 496 N HIS A 36 5.702 -7.317 0.865 1.00 0.00 N ATOM 497 CA HIS A 36 4.610 -7.198 1.825 1.00 0.00 C ATOM 498 C HIS A 36 3.561 -6.204 1.335 1.00 0.00 C ATOM 499 O HIS A 36 3.894 -5.115 0.865 1.00 0.00 O ATOM 500 CB HIS A 36 5.146 -6.761 3.188 1.00 0.00 C ATOM 501 CG HIS A 36 5.829 -7.859 3.944 1.00 0.00 C ATOM 502 ND1 HIS A 36 6.881 -7.638 4.807 1.00 0.00 N ATOM 503 CD2 HIS A 36 5.603 -9.194 3.963 1.00 0.00 C ATOM 504 CE1 HIS A 36 7.274 -8.788 5.323 1.00 0.00 C ATOM 505 NE2 HIS A 36 6.514 -9.749 4.828 1.00 0.00 N ATOM 0 H HIS A 36 6.392 -6.568 0.916 1.00 0.00 H new ATOM 0 HA HIS A 36 4.139 -8.176 1.925 1.00 0.00 H new ATOM 0 HB2 HIS A 36 5.847 -5.938 3.047 1.00 0.00 H new ATOM 0 HB3 HIS A 36 4.321 -6.377 3.788 1.00 0.00 H new ATOM 0 HD2 HIS A 36 4.847 -9.724 3.402 1.00 0.00 H new ATOM 0 HE1 HIS A 36 8.080 -8.921 6.030 1.00 0.00 H new ATOM 0 HE2 HIS A 36 6.591 -10.741 5.052 1.00 0.00 H new ATOM 513 N THR A 37 2.293 -6.586 1.447 1.00 0.00 N ATOM 514 CA THR A 37 1.196 -5.730 1.014 1.00 0.00 C ATOM 515 C THR A 37 0.821 -4.725 2.098 1.00 0.00 C ATOM 516 O THR A 37 0.637 -5.090 3.259 1.00 0.00 O ATOM 517 CB THR A 37 -0.050 -6.557 0.644 1.00 0.00 C ATOM 518 OG1 THR A 37 0.279 -7.508 -0.375 1.00 0.00 O ATOM 519 CG2 THR A 37 -1.174 -5.654 0.158 1.00 0.00 C ATOM 0 H THR A 37 2.000 -7.483 1.834 1.00 0.00 H new ATOM 0 HA THR A 37 1.543 -5.195 0.130 1.00 0.00 H new ATOM 0 HB THR A 37 -0.388 -7.083 1.537 1.00 0.00 H new ATOM 0 HG1 THR A 37 0.723 -7.050 -1.119 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.043 -6.260 -0.097 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.442 -4.950 0.946 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.844 -5.104 -0.723 1.00 0.00 H new ATOM 527 N PHE A 38 0.709 -3.459 1.711 1.00 0.00 N ATOM 528 CA PHE A 38 0.357 -2.401 2.651 1.00 0.00 C ATOM 529 C PHE A 38 -0.333 -1.244 1.934 1.00 0.00 C ATOM 530 O PHE A 38 0.125 -0.786 0.887 1.00 0.00 O ATOM 531 CB PHE A 38 1.606 -1.895 3.375 1.00 0.00 C ATOM 532 CG PHE A 38 2.004 -2.743 4.549 1.00 0.00 C ATOM 533 CD1 PHE A 38 1.087 -3.047 5.542 1.00 0.00 C ATOM 534 CD2 PHE A 38 3.294 -3.235 4.660 1.00 0.00 C ATOM 535 CE1 PHE A 38 1.450 -3.826 6.625 1.00 0.00 C ATOM 536 CE2 PHE A 38 3.663 -4.015 5.740 1.00 0.00 C ATOM 537 CZ PHE A 38 2.739 -4.312 6.723 1.00 0.00 C ATOM 0 H PHE A 38 0.857 -3.141 0.753 1.00 0.00 H new ATOM 0 HA PHE A 38 -0.335 -2.816 3.384 1.00 0.00 H new ATOM 0 HB2 PHE A 38 2.435 -1.855 2.668 1.00 0.00 H new ATOM 0 HB3 PHE A 38 1.430 -0.875 3.717 1.00 0.00 H new ATOM 0 HD1 PHE A 38 0.077 -2.671 5.469 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.020 -3.007 3.894 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.726 -4.054 7.394 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.672 -4.392 5.815 1.00 0.00 H new ATOM 0 HZ PHE A 38 3.024 -4.923 7.567 1.00 0.00 H new ATOM 547 N CYS A 39 -1.439 -0.777 2.505 1.00 0.00 N ATOM 548 CA CYS A 39 -2.194 0.325 1.922 1.00 0.00 C ATOM 549 C CYS A 39 -1.265 1.463 1.510 1.00 0.00 C ATOM 550 O CYS A 39 -0.388 1.871 2.272 1.00 0.00 O ATOM 551 CB CYS A 39 -3.237 0.838 2.916 1.00 0.00 C ATOM 552 SG CYS A 39 -4.162 -0.479 3.769 1.00 0.00 S ATOM 0 H CYS A 39 -1.832 -1.145 3.371 1.00 0.00 H new ATOM 0 HA CYS A 39 -2.702 -0.046 1.032 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.739 1.458 3.661 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.943 1.479 2.387 1.00 0.00 H new ATOM 0 HG CYS A 39 -4.714 0.004 4.842 1.00 0.00 H new ATOM 557 N LYS A 40 -1.463 1.973 0.299 1.00 0.00 N ATOM 558 CA LYS A 40 -0.646 3.065 -0.216 1.00 0.00 C ATOM 559 C LYS A 40 -0.487 4.164 0.829 1.00 0.00 C ATOM 560 O LYS A 40 0.617 4.658 1.061 1.00 0.00 O ATOM 561 CB LYS A 40 -1.271 3.642 -1.488 1.00 0.00 C ATOM 562 CG LYS A 40 -0.662 4.965 -1.919 1.00 0.00 C ATOM 563 CD LYS A 40 0.658 4.761 -2.643 1.00 0.00 C ATOM 564 CE LYS A 40 0.991 5.944 -3.538 1.00 0.00 C ATOM 565 NZ LYS A 40 2.333 5.802 -4.170 1.00 0.00 N ATOM 0 H LYS A 40 -2.184 1.647 -0.345 1.00 0.00 H new ATOM 0 HA LYS A 40 0.341 2.667 -0.453 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -1.160 2.920 -2.297 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.340 3.779 -1.327 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.358 5.492 -2.571 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.505 5.596 -1.045 1.00 0.00 H new ATOM 0 HD2 LYS A 40 1.456 4.619 -1.914 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.609 3.852 -3.243 1.00 0.00 H new ATOM 0 HE2 LYS A 40 0.232 6.037 -4.315 1.00 0.00 H new ATOM 0 HE3 LYS A 40 0.961 6.862 -2.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 2.522 6.629 -4.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 3.061 5.739 -3.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 2.354 4.939 -4.750 1.00 0.00 H new ATOM 579 N SER A 41 -1.596 4.542 1.458 1.00 0.00 N ATOM 580 CA SER A 41 -1.579 5.585 2.476 1.00 0.00 C ATOM 581 C SER A 41 -0.795 5.133 3.705 1.00 0.00 C ATOM 582 O SER A 41 0.096 5.836 4.181 1.00 0.00 O ATOM 583 CB SER A 41 -3.007 5.959 2.878 1.00 0.00 C ATOM 584 OG SER A 41 -3.667 6.651 1.831 1.00 0.00 O ATOM 0 H SER A 41 -2.517 4.141 1.280 1.00 0.00 H new ATOM 0 HA SER A 41 -1.086 6.461 2.054 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.565 5.057 3.131 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.985 6.581 3.772 1.00 0.00 H new ATOM 0 HG SER A 41 -4.578 6.877 2.112 1.00 0.00 H new ATOM 590 N CYS A 42 -1.135 3.953 4.213 1.00 0.00 N ATOM 591 CA CYS A 42 -0.465 3.404 5.386 1.00 0.00 C ATOM 592 C CYS A 42 1.041 3.310 5.158 1.00 0.00 C ATOM 593 O CYS A 42 1.822 4.001 5.812 1.00 0.00 O ATOM 594 CB CYS A 42 -1.029 2.021 5.721 1.00 0.00 C ATOM 595 SG CYS A 42 -2.675 2.059 6.500 1.00 0.00 S ATOM 0 H CYS A 42 -1.871 3.359 3.831 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.646 4.076 6.225 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.085 1.432 4.806 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.335 1.509 6.387 1.00 0.00 H new ATOM 0 HG CYS A 42 -3.318 0.968 6.209 1.00 0.00 H new ATOM 600 N ILE A 43 1.440 2.450 4.227 1.00 0.00 N ATOM 601 CA ILE A 43 2.851 2.266 3.912 1.00 0.00 C ATOM 602 C ILE A 43 3.558 3.608 3.752 1.00 0.00 C ATOM 603 O ILE A 43 4.664 3.804 4.257 1.00 0.00 O ATOM 604 CB ILE A 43 3.038 1.443 2.624 1.00 0.00 C ATOM 605 CG1 ILE A 43 4.525 1.181 2.372 1.00 0.00 C ATOM 606 CG2 ILE A 43 2.414 2.165 1.439 1.00 0.00 C ATOM 607 CD1 ILE A 43 5.164 0.284 3.409 1.00 0.00 C ATOM 0 H ILE A 43 0.806 1.870 3.678 1.00 0.00 H new ATOM 0 HA ILE A 43 3.292 1.723 4.747 1.00 0.00 H new ATOM 0 HB ILE A 43 2.535 0.484 2.747 1.00 0.00 H new ATOM 0 HG12 ILE A 43 4.644 0.728 1.388 1.00 0.00 H new ATOM 0 HG13 ILE A 43 5.055 2.133 2.351 1.00 0.00 H new ATOM 0 HG21 ILE A 43 2.554 1.571 0.536 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.348 2.306 1.619 1.00 0.00 H new ATOM 0 HG23 ILE A 43 2.892 3.136 1.312 1.00 0.00 H new ATOM 0 HD11 ILE A 43 6.217 0.142 3.167 1.00 0.00 H new ATOM 0 HD12 ILE A 43 5.076 0.745 4.393 1.00 0.00 H new ATOM 0 HD13 ILE A 43 4.659 -0.682 3.415 1.00 0.00 H new ATOM 619 N VAL A 44 2.911 4.531 3.047 1.00 0.00 N ATOM 620 CA VAL A 44 3.475 5.856 2.823 1.00 0.00 C ATOM 621 C VAL A 44 3.524 6.660 4.117 1.00 0.00 C ATOM 622 O VAL A 44 4.453 7.435 4.344 1.00 0.00 O ATOM 623 CB VAL A 44 2.665 6.641 1.774 1.00 0.00 C ATOM 624 CG1 VAL A 44 3.145 8.083 1.697 1.00 0.00 C ATOM 625 CG2 VAL A 44 2.758 5.966 0.414 1.00 0.00 C ATOM 0 H VAL A 44 1.996 4.385 2.621 1.00 0.00 H new ATOM 0 HA VAL A 44 4.489 5.709 2.452 1.00 0.00 H new ATOM 0 HB VAL A 44 1.619 6.648 2.080 1.00 0.00 H new ATOM 0 HG11 VAL A 44 2.561 8.622 0.951 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.020 8.560 2.669 1.00 0.00 H new ATOM 0 HG13 VAL A 44 4.198 8.101 1.416 1.00 0.00 H new ATOM 0 HG21 VAL A 44 2.180 6.534 -0.315 1.00 0.00 H new ATOM 0 HG22 VAL A 44 3.800 5.926 0.098 1.00 0.00 H new ATOM 0 HG23 VAL A 44 2.360 4.953 0.482 1.00 0.00 H new ATOM 635 N ARG A 45 2.517 6.468 4.964 1.00 0.00 N ATOM 636 CA ARG A 45 2.445 7.176 6.237 1.00 0.00 C ATOM 637 C ARG A 45 3.523 6.681 7.196 1.00 0.00 C ATOM 638 O ARG A 45 4.104 7.462 7.950 1.00 0.00 O ATOM 639 CB ARG A 45 1.063 6.994 6.867 1.00 0.00 C ATOM 640 CG ARG A 45 0.630 8.165 7.734 1.00 0.00 C ATOM 641 CD ARG A 45 -0.885 8.253 7.836 1.00 0.00 C ATOM 642 NE ARG A 45 -1.325 9.545 8.355 1.00 0.00 N ATOM 643 CZ ARG A 45 -1.660 10.572 7.582 1.00 0.00 C ATOM 644 NH1 ARG A 45 -1.605 10.459 6.262 1.00 0.00 N ATOM 645 NH2 ARG A 45 -2.050 11.716 8.129 1.00 0.00 N ATOM 0 H ARG A 45 1.741 5.829 4.792 1.00 0.00 H new ATOM 0 HA ARG A 45 2.613 8.236 6.046 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.328 6.848 6.075 1.00 0.00 H new ATOM 0 HB3 ARG A 45 1.065 6.087 7.471 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.057 8.058 8.731 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.022 9.093 7.317 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -1.325 8.089 6.852 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.251 7.458 8.485 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.378 9.665 9.366 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -1.305 9.582 5.837 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -1.863 11.250 5.671 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.093 11.808 9.144 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -2.307 12.504 7.535 1.00 0.00 H new ATOM 659 N HIS A 46 3.784 5.378 7.164 1.00 0.00 N ATOM 660 CA HIS A 46 4.792 4.778 8.031 1.00 0.00 C ATOM 661 C HIS A 46 6.194 5.215 7.616 1.00 0.00 C ATOM 662 O HIS A 46 7.107 5.271 8.441 1.00 0.00 O ATOM 663 CB HIS A 46 4.688 3.253 7.990 1.00 0.00 C ATOM 664 CG HIS A 46 5.652 2.563 8.904 1.00 0.00 C ATOM 665 ND1 HIS A 46 5.309 2.117 10.164 1.00 0.00 N ATOM 666 CD2 HIS A 46 6.956 2.240 8.735 1.00 0.00 C ATOM 667 CE1 HIS A 46 6.360 1.552 10.730 1.00 0.00 C ATOM 668 NE2 HIS A 46 7.373 1.613 9.884 1.00 0.00 N ATOM 0 H HIS A 46 3.311 4.717 6.547 1.00 0.00 H new ATOM 0 HA HIS A 46 4.610 5.120 9.050 1.00 0.00 H new ATOM 0 HB2 HIS A 46 3.673 2.959 8.257 1.00 0.00 H new ATOM 0 HB3 HIS A 46 4.861 2.912 6.969 1.00 0.00 H new ATOM 0 HD2 HIS A 46 7.557 2.438 7.860 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.387 1.114 11.717 1.00 0.00 H new ATOM 0 HE2 HIS A 46 8.312 1.253 10.056 1.00 0.00 H new ATOM 676 N PHE A 47 6.358 5.523 6.334 1.00 0.00 N ATOM 677 CA PHE A 47 7.649 5.953 5.810 1.00 0.00 C ATOM 678 C PHE A 47 7.994 7.356 6.300 1.00 0.00 C ATOM 679 O PHE A 47 9.166 7.728 6.378 1.00 0.00 O ATOM 680 CB PHE A 47 7.638 5.923 4.281 1.00 0.00 C ATOM 681 CG PHE A 47 7.864 4.553 3.707 1.00 0.00 C ATOM 682 CD1 PHE A 47 8.846 3.724 4.224 1.00 0.00 C ATOM 683 CD2 PHE A 47 7.095 4.096 2.649 1.00 0.00 C ATOM 684 CE1 PHE A 47 9.056 2.463 3.699 1.00 0.00 C ATOM 685 CE2 PHE A 47 7.301 2.836 2.119 1.00 0.00 C ATOM 686 CZ PHE A 47 8.283 2.019 2.644 1.00 0.00 C ATOM 0 H PHE A 47 5.613 5.483 5.639 1.00 0.00 H new ATOM 0 HA PHE A 47 8.410 5.262 6.174 1.00 0.00 H new ATOM 0 HB2 PHE A 47 6.681 6.304 3.925 1.00 0.00 H new ATOM 0 HB3 PHE A 47 8.409 6.597 3.907 1.00 0.00 H new ATOM 0 HD1 PHE A 47 9.455 4.067 5.047 1.00 0.00 H new ATOM 0 HD2 PHE A 47 6.326 4.731 2.234 1.00 0.00 H new ATOM 0 HE1 PHE A 47 9.823 1.826 4.113 1.00 0.00 H new ATOM 0 HE2 PHE A 47 6.694 2.491 1.295 1.00 0.00 H new ATOM 0 HZ PHE A 47 8.446 1.035 2.230 1.00 0.00 H new ATOM 696 N TYR A 48 6.967 8.131 6.628 1.00 0.00 N ATOM 697 CA TYR A 48 7.160 9.495 7.107 1.00 0.00 C ATOM 698 C TYR A 48 7.855 9.502 8.465 1.00 0.00 C ATOM 699 O TYR A 48 8.730 10.329 8.724 1.00 0.00 O ATOM 700 CB TYR A 48 5.816 10.218 7.206 1.00 0.00 C ATOM 701 CG TYR A 48 5.430 10.954 5.943 1.00 0.00 C ATOM 702 CD1 TYR A 48 5.963 12.204 5.653 1.00 0.00 C ATOM 703 CD2 TYR A 48 4.531 10.400 5.040 1.00 0.00 C ATOM 704 CE1 TYR A 48 5.613 12.880 4.500 1.00 0.00 C ATOM 705 CE2 TYR A 48 4.176 11.068 3.884 1.00 0.00 C ATOM 706 CZ TYR A 48 4.720 12.308 3.619 1.00 0.00 C ATOM 707 OH TYR A 48 4.367 12.977 2.469 1.00 0.00 O ATOM 0 H TYR A 48 5.992 7.838 6.571 1.00 0.00 H new ATOM 0 HA TYR A 48 7.795 10.018 6.391 1.00 0.00 H new ATOM 0 HB2 TYR A 48 5.039 9.492 7.445 1.00 0.00 H new ATOM 0 HB3 TYR A 48 5.855 10.927 8.033 1.00 0.00 H new ATOM 0 HD1 TYR A 48 6.663 12.655 6.341 1.00 0.00 H new ATOM 0 HD2 TYR A 48 4.102 9.430 5.245 1.00 0.00 H new ATOM 0 HE1 TYR A 48 6.037 13.851 4.290 1.00 0.00 H new ATOM 0 HE2 TYR A 48 3.477 10.622 3.192 1.00 0.00 H new ATOM 0 HH TYR A 48 3.730 12.435 1.958 1.00 0.00 H new ATOM 717 N TYR A 49 7.460 8.573 9.329 1.00 0.00 N ATOM 718 CA TYR A 49 8.043 8.472 10.662 1.00 0.00 C ATOM 719 C TYR A 49 9.242 7.528 10.662 1.00 0.00 C ATOM 720 O TYR A 49 10.280 7.825 11.253 1.00 0.00 O ATOM 721 CB TYR A 49 6.995 7.983 11.663 1.00 0.00 C ATOM 722 CG TYR A 49 5.639 8.627 11.484 1.00 0.00 C ATOM 723 CD1 TYR A 49 5.337 9.839 12.093 1.00 0.00 C ATOM 724 CD2 TYR A 49 4.660 8.024 10.704 1.00 0.00 C ATOM 725 CE1 TYR A 49 4.099 10.430 11.932 1.00 0.00 C ATOM 726 CE2 TYR A 49 3.419 8.608 10.536 1.00 0.00 C ATOM 727 CZ TYR A 49 3.144 9.811 11.152 1.00 0.00 C ATOM 728 OH TYR A 49 1.910 10.398 10.988 1.00 0.00 O ATOM 0 H TYR A 49 6.739 7.880 9.130 1.00 0.00 H new ATOM 0 HA TYR A 49 8.385 9.464 10.958 1.00 0.00 H new ATOM 0 HB2 TYR A 49 6.890 6.902 11.567 1.00 0.00 H new ATOM 0 HB3 TYR A 49 7.351 8.180 12.674 1.00 0.00 H new ATOM 0 HD1 TYR A 49 6.083 10.327 12.703 1.00 0.00 H new ATOM 0 HD2 TYR A 49 4.873 7.082 10.220 1.00 0.00 H new ATOM 0 HE1 TYR A 49 3.880 11.371 12.414 1.00 0.00 H new ATOM 0 HE2 TYR A 49 2.669 8.126 9.926 1.00 0.00 H new ATOM 0 HH TYR A 49 1.354 9.835 10.409 1.00 0.00 H new ATOM 738 N SER A 50 9.090 6.389 9.994 1.00 0.00 N ATOM 739 CA SER A 50 10.158 5.399 9.918 1.00 0.00 C ATOM 740 C SER A 50 10.414 4.985 8.472 1.00 0.00 C ATOM 741 O SER A 50 9.536 4.436 7.808 1.00 0.00 O ATOM 742 CB SER A 50 9.803 4.170 10.757 1.00 0.00 C ATOM 743 OG SER A 50 10.275 4.307 12.086 1.00 0.00 O ATOM 0 H SER A 50 8.238 6.129 9.498 1.00 0.00 H new ATOM 0 HA SER A 50 11.067 5.851 10.314 1.00 0.00 H new ATOM 0 HB2 SER A 50 8.722 4.030 10.764 1.00 0.00 H new ATOM 0 HB3 SER A 50 10.237 3.279 10.304 1.00 0.00 H new ATOM 0 HG SER A 50 10.034 3.510 12.602 1.00 0.00 H new ATOM 749 N ASN A 51 11.624 5.254 7.992 1.00 0.00 N ATOM 750 CA ASN A 51 11.997 4.910 6.624 1.00 0.00 C ATOM 751 C ASN A 51 12.244 3.411 6.488 1.00 0.00 C ATOM 752 O ASN A 51 13.258 2.987 5.933 1.00 0.00 O ATOM 753 CB ASN A 51 13.247 5.685 6.205 1.00 0.00 C ATOM 754 CG ASN A 51 14.409 5.467 7.155 1.00 0.00 C ATOM 755 OD1 ASN A 51 14.508 6.122 8.192 1.00 0.00 O ATOM 756 ND2 ASN A 51 15.295 4.542 6.804 1.00 0.00 N ATOM 0 H ASN A 51 12.362 5.709 8.529 1.00 0.00 H new ATOM 0 HA ASN A 51 11.171 5.184 5.968 1.00 0.00 H new ATOM 0 HB2 ASN A 51 13.540 5.380 5.201 1.00 0.00 H new ATOM 0 HB3 ASN A 51 13.013 6.749 6.159 1.00 0.00 H new ATOM 0 HD21 ASN A 51 16.098 4.351 7.404 1.00 0.00 H new ATOM 0 HD22 ASN A 51 15.173 4.023 5.935 1.00 0.00 H new ATOM 763 N ARG A 52 11.310 2.614 6.997 1.00 0.00 N ATOM 764 CA ARG A 52 11.427 1.162 6.933 1.00 0.00 C ATOM 765 C ARG A 52 10.051 0.511 6.830 1.00 0.00 C ATOM 766 O ARG A 52 9.028 1.195 6.810 1.00 0.00 O ATOM 767 CB ARG A 52 12.162 0.634 8.166 1.00 0.00 C ATOM 768 CG ARG A 52 13.676 0.699 8.046 1.00 0.00 C ATOM 769 CD ARG A 52 14.355 0.336 9.358 1.00 0.00 C ATOM 770 NE ARG A 52 15.722 0.845 9.427 1.00 0.00 N ATOM 771 CZ ARG A 52 16.794 0.112 9.149 1.00 0.00 C ATOM 772 NH1 ARG A 52 16.658 -1.156 8.786 1.00 0.00 N ATOM 773 NH2 ARG A 52 18.005 0.647 9.234 1.00 0.00 N ATOM 0 H ARG A 52 10.464 2.949 7.458 1.00 0.00 H new ATOM 0 HA ARG A 52 11.999 0.907 6.041 1.00 0.00 H new ATOM 0 HB2 ARG A 52 11.850 1.208 9.038 1.00 0.00 H new ATOM 0 HB3 ARG A 52 11.864 -0.400 8.342 1.00 0.00 H new ATOM 0 HG2 ARG A 52 14.009 0.019 7.262 1.00 0.00 H new ATOM 0 HG3 ARG A 52 13.976 1.703 7.746 1.00 0.00 H new ATOM 0 HD2 ARG A 52 13.776 0.739 10.189 1.00 0.00 H new ATOM 0 HD3 ARG A 52 14.366 -0.748 9.473 1.00 0.00 H new ATOM 0 HE ARG A 52 15.861 1.817 9.704 1.00 0.00 H new ATOM 0 HH11 ARG A 52 15.728 -1.571 8.720 1.00 0.00 H new ATOM 0 HH12 ARG A 52 17.483 -1.717 8.573 1.00 0.00 H new ATOM 0 HH21 ARG A 52 18.113 1.622 9.513 1.00 0.00 H new ATOM 0 HH22 ARG A 52 18.828 0.083 9.020 1.00 0.00 H new ATOM 787 N CYS A 53 10.034 -0.816 6.764 1.00 0.00 N ATOM 788 CA CYS A 53 8.786 -1.562 6.662 1.00 0.00 C ATOM 789 C CYS A 53 8.291 -1.986 8.042 1.00 0.00 C ATOM 790 O CYS A 53 9.041 -2.517 8.861 1.00 0.00 O ATOM 791 CB CYS A 53 8.974 -2.794 5.774 1.00 0.00 C ATOM 792 SG CYS A 53 7.438 -3.719 5.451 1.00 0.00 S ATOM 0 H CYS A 53 10.872 -1.397 6.779 1.00 0.00 H new ATOM 0 HA CYS A 53 8.038 -0.909 6.212 1.00 0.00 H new ATOM 0 HB2 CYS A 53 9.404 -2.481 4.823 1.00 0.00 H new ATOM 0 HB3 CYS A 53 9.695 -3.462 6.245 1.00 0.00 H new ATOM 0 HG CYS A 53 7.657 -4.619 4.539 1.00 0.00 H new ATOM 797 N PRO A 54 6.998 -1.748 8.305 1.00 0.00 N ATOM 798 CA PRO A 54 6.373 -2.098 9.585 1.00 0.00 C ATOM 799 C PRO A 54 6.234 -3.605 9.768 1.00 0.00 C ATOM 800 O PRO A 54 5.587 -4.070 10.708 1.00 0.00 O ATOM 801 CB PRO A 54 4.994 -1.440 9.498 1.00 0.00 C ATOM 802 CG PRO A 54 4.714 -1.339 8.038 1.00 0.00 C ATOM 803 CD PRO A 54 6.045 -1.119 7.375 1.00 0.00 C ATOM 0 HA PRO A 54 6.967 -1.762 10.435 1.00 0.00 H new ATOM 0 HB2 PRO A 54 4.237 -2.038 10.006 1.00 0.00 H new ATOM 0 HB3 PRO A 54 4.994 -0.458 9.970 1.00 0.00 H new ATOM 0 HG2 PRO A 54 4.239 -2.248 7.668 1.00 0.00 H new ATOM 0 HG3 PRO A 54 4.032 -0.515 7.828 1.00 0.00 H new ATOM 0 HD2 PRO A 54 6.083 -1.580 6.388 1.00 0.00 H new ATOM 0 HD3 PRO A 54 6.256 -0.058 7.240 1.00 0.00 H new ATOM 811 N LYS A 55 6.845 -4.366 8.866 1.00 0.00 N ATOM 812 CA LYS A 55 6.792 -5.821 8.929 1.00 0.00 C ATOM 813 C LYS A 55 8.184 -6.409 9.139 1.00 0.00 C ATOM 814 O LYS A 55 8.460 -7.026 10.168 1.00 0.00 O ATOM 815 CB LYS A 55 6.177 -6.385 7.646 1.00 0.00 C ATOM 816 CG LYS A 55 5.393 -7.669 7.861 1.00 0.00 C ATOM 817 CD LYS A 55 3.927 -7.386 8.143 1.00 0.00 C ATOM 818 CE LYS A 55 3.327 -8.428 9.074 1.00 0.00 C ATOM 819 NZ LYS A 55 1.871 -8.622 8.825 1.00 0.00 N ATOM 0 H LYS A 55 7.383 -3.998 8.082 1.00 0.00 H new ATOM 0 HA LYS A 55 6.168 -6.100 9.778 1.00 0.00 H new ATOM 0 HB2 LYS A 55 5.517 -5.635 7.209 1.00 0.00 H new ATOM 0 HB3 LYS A 55 6.971 -6.571 6.923 1.00 0.00 H new ATOM 0 HG2 LYS A 55 5.479 -8.301 6.977 1.00 0.00 H new ATOM 0 HG3 LYS A 55 5.824 -8.225 8.694 1.00 0.00 H new ATOM 0 HD2 LYS A 55 3.826 -6.397 8.589 1.00 0.00 H new ATOM 0 HD3 LYS A 55 3.371 -7.371 7.205 1.00 0.00 H new ATOM 0 HE2 LYS A 55 3.848 -9.376 8.941 1.00 0.00 H new ATOM 0 HE3 LYS A 55 3.481 -8.122 10.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 1.499 -9.340 9.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.370 -7.723 8.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 1.726 -8.939 7.845 1.00 0.00 H new ATOM 833 N CYS A 56 9.058 -6.211 8.158 1.00 0.00 N ATOM 834 CA CYS A 56 10.422 -6.719 8.235 1.00 0.00 C ATOM 835 C CYS A 56 11.373 -5.649 8.764 1.00 0.00 C ATOM 836 O CYS A 56 12.493 -5.948 9.177 1.00 0.00 O ATOM 837 CB CYS A 56 10.889 -7.197 6.859 1.00 0.00 C ATOM 838 SG CYS A 56 10.495 -6.049 5.500 1.00 0.00 S ATOM 0 H CYS A 56 8.846 -5.702 7.300 1.00 0.00 H new ATOM 0 HA CYS A 56 10.430 -7.561 8.927 1.00 0.00 H new ATOM 0 HB2 CYS A 56 11.967 -7.353 6.887 1.00 0.00 H new ATOM 0 HB3 CYS A 56 10.432 -8.164 6.648 1.00 0.00 H new ATOM 0 HG CYS A 56 9.566 -6.565 4.751 1.00 0.00 H new ATOM 843 N ASN A 57 10.917 -4.400 8.747 1.00 0.00 N ATOM 844 CA ASN A 57 11.727 -3.285 9.225 1.00 0.00 C ATOM 845 C ASN A 57 12.985 -3.125 8.377 1.00 0.00 C ATOM 846 O ASN A 57 14.100 -3.113 8.900 1.00 0.00 O ATOM 847 CB ASN A 57 12.109 -3.496 10.691 1.00 0.00 C ATOM 848 CG ASN A 57 10.981 -3.140 11.639 1.00 0.00 C ATOM 849 OD1 ASN A 57 10.431 -2.040 11.583 1.00 0.00 O ATOM 850 ND2 ASN A 57 10.630 -4.072 12.518 1.00 0.00 N ATOM 0 H ASN A 57 9.992 -4.135 8.408 1.00 0.00 H new ATOM 0 HA ASN A 57 11.134 -2.374 9.139 1.00 0.00 H new ATOM 0 HB2 ASN A 57 12.393 -4.537 10.843 1.00 0.00 H new ATOM 0 HB3 ASN A 57 12.983 -2.889 10.927 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.877 -3.889 13.182 1.00 0.00 H new ATOM 0 HD22 ASN A 57 11.113 -4.970 12.529 1.00 0.00 H new ATOM 857 N ILE A 58 12.799 -3.002 7.067 1.00 0.00 N ATOM 858 CA ILE A 58 13.918 -2.840 6.148 1.00 0.00 C ATOM 859 C ILE A 58 13.872 -1.481 5.459 1.00 0.00 C ATOM 860 O ILE A 58 12.809 -1.020 5.042 1.00 0.00 O ATOM 861 CB ILE A 58 13.932 -3.947 5.077 1.00 0.00 C ATOM 862 CG1 ILE A 58 12.713 -3.815 4.161 1.00 0.00 C ATOM 863 CG2 ILE A 58 13.961 -5.319 5.734 1.00 0.00 C ATOM 864 CD1 ILE A 58 12.718 -4.790 3.005 1.00 0.00 C ATOM 0 H ILE A 58 11.883 -3.012 6.618 1.00 0.00 H new ATOM 0 HA ILE A 58 14.828 -2.911 6.744 1.00 0.00 H new ATOM 0 HB ILE A 58 14.832 -3.836 4.472 1.00 0.00 H new ATOM 0 HG12 ILE A 58 11.808 -3.966 4.750 1.00 0.00 H new ATOM 0 HG13 ILE A 58 12.672 -2.799 3.769 1.00 0.00 H new ATOM 0 HG21 ILE A 58 13.971 -6.091 4.964 1.00 0.00 H new ATOM 0 HG22 ILE A 58 14.856 -5.409 6.349 1.00 0.00 H new ATOM 0 HG23 ILE A 58 13.077 -5.442 6.360 1.00 0.00 H new ATOM 0 HD11 ILE A 58 11.825 -4.639 2.398 1.00 0.00 H new ATOM 0 HD12 ILE A 58 13.605 -4.624 2.393 1.00 0.00 H new ATOM 0 HD13 ILE A 58 12.728 -5.810 3.389 1.00 0.00 H new ATOM 876 N VAL A 59 15.032 -0.844 5.340 1.00 0.00 N ATOM 877 CA VAL A 59 15.125 0.462 4.697 1.00 0.00 C ATOM 878 C VAL A 59 14.698 0.387 3.236 1.00 0.00 C ATOM 879 O VAL A 59 15.500 0.068 2.358 1.00 0.00 O ATOM 880 CB VAL A 59 16.557 1.024 4.773 1.00 0.00 C ATOM 881 CG1 VAL A 59 16.642 2.368 4.066 1.00 0.00 C ATOM 882 CG2 VAL A 59 17.005 1.146 6.222 1.00 0.00 C ATOM 0 H VAL A 59 15.921 -1.211 5.680 1.00 0.00 H new ATOM 0 HA VAL A 59 14.451 1.128 5.236 1.00 0.00 H new ATOM 0 HB VAL A 59 17.228 0.331 4.266 1.00 0.00 H new ATOM 0 HG11 VAL A 59 17.661 2.749 4.130 1.00 0.00 H new ATOM 0 HG12 VAL A 59 16.366 2.246 3.019 1.00 0.00 H new ATOM 0 HG13 VAL A 59 15.960 3.073 4.542 1.00 0.00 H new ATOM 0 HG21 VAL A 59 18.019 1.545 6.257 1.00 0.00 H new ATOM 0 HG22 VAL A 59 16.332 1.818 6.755 1.00 0.00 H new ATOM 0 HG23 VAL A 59 16.985 0.163 6.693 1.00 0.00 H new ATOM 892 N VAL A 60 13.427 0.683 2.981 1.00 0.00 N ATOM 893 CA VAL A 60 12.892 0.651 1.625 1.00 0.00 C ATOM 894 C VAL A 60 12.901 2.040 0.998 1.00 0.00 C ATOM 895 O VAL A 60 12.633 3.038 1.668 1.00 0.00 O ATOM 896 CB VAL A 60 11.454 0.099 1.602 1.00 0.00 C ATOM 897 CG1 VAL A 60 10.918 0.064 0.179 1.00 0.00 C ATOM 898 CG2 VAL A 60 11.404 -1.284 2.234 1.00 0.00 C ATOM 0 H VAL A 60 12.749 0.948 3.696 1.00 0.00 H new ATOM 0 HA VAL A 60 13.537 -0.010 1.046 1.00 0.00 H new ATOM 0 HB VAL A 60 10.819 0.764 2.187 1.00 0.00 H new ATOM 0 HG11 VAL A 60 9.901 -0.329 0.183 1.00 0.00 H new ATOM 0 HG12 VAL A 60 10.916 1.073 -0.234 1.00 0.00 H new ATOM 0 HG13 VAL A 60 11.552 -0.577 -0.433 1.00 0.00 H new ATOM 0 HG21 VAL A 60 10.381 -1.659 2.209 1.00 0.00 H new ATOM 0 HG22 VAL A 60 12.052 -1.962 1.678 1.00 0.00 H new ATOM 0 HG23 VAL A 60 11.743 -1.224 3.268 1.00 0.00 H new