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 34 CYS SG : rot -142:sc= 0.46 USER MOD Set 1.2: A 36 HIS : no HD1:sc= -1.41 K(o=-3.7,f=-4.6) USER MOD Set 1.3: A 53 CYS SG : rot 169:sc= -0.626 USER MOD Set 1.4: A 56 CYS SG : rot -114:sc= -2.11 USER MOD Set 2.1: A 18 CYS SG : rot 129:sc= 1.64 USER MOD Set 2.2: A 21 CYS SG : rot -66:sc= -0.644 USER MOD Set 2.3: A 39 CYS SG : rot 151:sc= -0.442 USER MOD Set 2.4: A 42 CYS SG : rot 159:sc= -0.718 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 158:sc= -0.0189 (180deg=-0.619) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 81:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 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= -0.147 USER MOD Single : A 46 HIS : no HD1:sc= -11.6! C(o=-12!,f=-11!) 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= -0.512 X(o=-0.51,f=-0.59) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 ASN : amide:sc= -0.0317 K(o=-0.032,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 212 N LEU A 17 -6.777 -8.186 4.592 1.00 0.00 N ATOM 213 CA LEU A 17 -6.822 -7.073 5.534 1.00 0.00 C ATOM 214 C LEU A 17 -5.453 -6.411 5.659 1.00 0.00 C ATOM 215 O LEU A 17 -4.450 -6.937 5.176 1.00 0.00 O ATOM 216 CB LEU A 17 -7.293 -7.559 6.905 1.00 0.00 C ATOM 217 CG LEU A 17 -8.726 -8.088 6.974 1.00 0.00 C ATOM 218 CD1 LEU A 17 -9.012 -8.681 8.344 1.00 0.00 C ATOM 219 CD2 LEU A 17 -9.720 -6.981 6.652 1.00 0.00 C ATOM 0 HA LEU A 17 -7.529 -6.335 5.154 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.619 -8.348 7.240 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.196 -6.736 7.613 1.00 0.00 H new ATOM 0 HG LEU A 17 -8.837 -8.877 6.230 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -10.037 -9.052 8.373 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.323 -9.503 8.536 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.882 -7.913 9.107 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.735 -7.376 6.706 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.607 -6.170 7.372 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -9.531 -6.603 5.647 1.00 0.00 H new ATOM 231 N CYS A 18 -5.419 -5.254 6.312 1.00 0.00 N ATOM 232 CA CYS A 18 -4.175 -4.519 6.503 1.00 0.00 C ATOM 233 C CYS A 18 -3.547 -4.855 7.853 1.00 0.00 C ATOM 234 O CYS A 18 -4.185 -5.464 8.712 1.00 0.00 O ATOM 235 CB CYS A 18 -4.427 -3.013 6.407 1.00 0.00 C ATOM 236 SG CYS A 18 -2.915 -2.018 6.200 1.00 0.00 S ATOM 0 H CYS A 18 -6.240 -4.805 6.718 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.483 -4.816 5.715 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.094 -2.820 5.567 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.945 -2.684 7.308 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.062 -1.210 5.192 1.00 0.00 H new ATOM 241 N SER A 19 -2.293 -4.454 8.032 1.00 0.00 N ATOM 242 CA SER A 19 -1.577 -4.715 9.276 1.00 0.00 C ATOM 243 C SER A 19 -1.513 -3.459 10.140 1.00 0.00 C ATOM 244 O SER A 19 -1.456 -3.540 11.367 1.00 0.00 O ATOM 245 CB SER A 19 -0.162 -5.215 8.979 1.00 0.00 C ATOM 246 OG SER A 19 0.616 -5.278 10.161 1.00 0.00 O ATOM 0 H SER A 19 -1.751 -3.947 7.332 1.00 0.00 H new ATOM 0 HA SER A 19 -2.120 -5.485 9.824 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.211 -6.202 8.519 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.318 -4.552 8.259 1.00 0.00 H new ATOM 0 HG SER A 19 1.515 -5.602 9.944 1.00 0.00 H new ATOM 252 N ILE A 20 -1.524 -2.300 9.490 1.00 0.00 N ATOM 253 CA ILE A 20 -1.469 -1.028 10.199 1.00 0.00 C ATOM 254 C ILE A 20 -2.869 -0.516 10.520 1.00 0.00 C ATOM 255 O ILE A 20 -3.222 -0.328 11.685 1.00 0.00 O ATOM 256 CB ILE A 20 -0.720 0.040 9.380 1.00 0.00 C ATOM 257 CG1 ILE A 20 0.727 -0.394 9.138 1.00 0.00 C ATOM 258 CG2 ILE A 20 -0.764 1.383 10.095 1.00 0.00 C ATOM 259 CD1 ILE A 20 1.297 0.106 7.828 1.00 0.00 C ATOM 0 H ILE A 20 -1.570 -2.216 8.475 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.929 -1.208 11.128 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.213 0.149 8.414 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.348 -0.032 9.957 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.779 -1.483 9.156 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.231 2.127 9.504 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.801 1.695 10.221 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.292 1.290 11.073 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.325 -0.240 7.723 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.699 -0.278 7.001 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.277 1.196 7.815 1.00 0.00 H new ATOM 271 N CYS A 21 -3.665 -0.294 9.479 1.00 0.00 N ATOM 272 CA CYS A 21 -5.028 0.194 9.649 1.00 0.00 C ATOM 273 C CYS A 21 -5.988 -0.958 9.934 1.00 0.00 C ATOM 274 O CYS A 21 -7.074 -0.757 10.476 1.00 0.00 O ATOM 275 CB CYS A 21 -5.480 0.952 8.399 1.00 0.00 C ATOM 276 SG CYS A 21 -5.841 -0.120 6.970 1.00 0.00 S ATOM 0 H CYS A 21 -3.389 -0.444 8.509 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.040 0.873 10.502 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.372 1.530 8.640 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.704 1.664 8.119 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.744 -0.691 6.568 1.00 0.00 H new ATOM 281 N LYS A 22 -5.578 -2.167 9.564 1.00 0.00 N ATOM 282 CA LYS A 22 -6.398 -3.353 9.780 1.00 0.00 C ATOM 283 C LYS A 22 -7.728 -3.236 9.042 1.00 0.00 C ATOM 284 O LYS A 22 -8.788 -3.496 9.609 1.00 0.00 O ATOM 285 CB LYS A 22 -6.649 -3.559 11.275 1.00 0.00 C ATOM 286 CG LYS A 22 -5.405 -3.956 12.052 1.00 0.00 C ATOM 287 CD LYS A 22 -5.146 -5.451 11.963 1.00 0.00 C ATOM 288 CE LYS A 22 -5.807 -6.201 13.109 1.00 0.00 C ATOM 289 NZ LYS A 22 -7.197 -6.615 12.773 1.00 0.00 N ATOM 0 H LYS A 22 -4.682 -2.351 9.113 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.858 -4.214 9.386 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.053 -2.639 11.697 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.409 -4.329 11.404 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.543 -3.413 11.664 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.520 -3.667 13.097 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.523 -5.831 11.013 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.072 -5.637 11.977 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.215 -7.083 13.355 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.821 -5.568 13.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.479 -7.410 13.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.844 -5.815 12.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.240 -6.909 11.776 1.00 0.00 H new ATOM 303 N GLY A 23 -7.663 -2.846 7.772 1.00 0.00 N ATOM 304 CA GLY A 23 -8.868 -2.703 6.977 1.00 0.00 C ATOM 305 C GLY A 23 -8.614 -2.908 5.497 1.00 0.00 C ATOM 306 O GLY A 23 -7.480 -2.791 5.033 1.00 0.00 O ATOM 0 H GLY A 23 -6.797 -2.627 7.280 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.612 -3.423 7.318 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.289 -1.710 7.136 1.00 0.00 H new ATOM 310 N TYR A 24 -9.671 -3.217 4.754 1.00 0.00 N ATOM 311 CA TYR A 24 -9.557 -3.442 3.318 1.00 0.00 C ATOM 312 C TYR A 24 -8.487 -2.542 2.709 1.00 0.00 C ATOM 313 O TYR A 24 -8.514 -1.322 2.879 1.00 0.00 O ATOM 314 CB TYR A 24 -10.901 -3.191 2.633 1.00 0.00 C ATOM 315 CG TYR A 24 -11.881 -4.332 2.786 1.00 0.00 C ATOM 316 CD1 TYR A 24 -11.497 -5.643 2.531 1.00 0.00 C ATOM 317 CD2 TYR A 24 -13.191 -4.100 3.186 1.00 0.00 C ATOM 318 CE1 TYR A 24 -12.390 -6.688 2.668 1.00 0.00 C ATOM 319 CE2 TYR A 24 -14.090 -5.139 3.328 1.00 0.00 C ATOM 320 CZ TYR A 24 -13.685 -6.431 3.067 1.00 0.00 C ATOM 321 OH TYR A 24 -14.577 -7.470 3.207 1.00 0.00 O ATOM 0 H TYR A 24 -10.617 -3.317 5.123 1.00 0.00 H new ATOM 0 HA TYR A 24 -9.265 -4.480 3.161 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -11.345 -2.284 3.044 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -10.730 -3.010 1.572 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -10.483 -5.848 2.220 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -13.512 -3.089 3.390 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.076 -7.701 2.464 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -15.104 -4.941 3.642 1.00 0.00 H new ATOM 0 HH TYR A 24 -15.445 -7.119 3.496 1.00 0.00 H new ATOM 331 N LEU A 25 -7.545 -3.152 1.998 1.00 0.00 N ATOM 332 CA LEU A 25 -6.464 -2.408 1.361 1.00 0.00 C ATOM 333 C LEU A 25 -6.989 -1.573 0.198 1.00 0.00 C ATOM 334 O LEU A 25 -7.244 -2.094 -0.888 1.00 0.00 O ATOM 335 CB LEU A 25 -5.380 -3.367 0.867 1.00 0.00 C ATOM 336 CG LEU A 25 -4.994 -4.495 1.824 1.00 0.00 C ATOM 337 CD1 LEU A 25 -4.407 -5.669 1.056 1.00 0.00 C ATOM 338 CD2 LEU A 25 -4.008 -3.993 2.869 1.00 0.00 C ATOM 0 H LEU A 25 -7.508 -4.160 1.848 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.034 -1.735 2.102 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.716 -3.812 -0.070 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.485 -2.787 0.642 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.894 -4.836 2.336 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.138 -6.462 1.754 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.144 -6.044 0.346 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.517 -5.343 0.517 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.744 -4.809 3.542 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.109 -3.626 2.374 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.464 -3.184 3.441 1.00 0.00 H new ATOM 350 N ILE A 26 -7.148 -0.274 0.432 1.00 0.00 N ATOM 351 CA ILE A 26 -7.640 0.633 -0.597 1.00 0.00 C ATOM 352 C ILE A 26 -6.720 0.635 -1.813 1.00 0.00 C ATOM 353 O ILE A 26 -7.165 0.425 -2.942 1.00 0.00 O ATOM 354 CB ILE A 26 -7.770 2.072 -0.064 1.00 0.00 C ATOM 355 CG1 ILE A 26 -8.649 2.097 1.188 1.00 0.00 C ATOM 356 CG2 ILE A 26 -8.342 2.985 -1.138 1.00 0.00 C ATOM 357 CD1 ILE A 26 -10.112 1.837 0.905 1.00 0.00 C ATOM 0 H ILE A 26 -6.943 0.173 1.325 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.626 0.272 -0.890 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.778 2.436 0.204 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -8.285 1.349 1.892 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.548 3.068 1.673 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -8.428 3.998 -0.746 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -7.681 2.986 -2.005 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -9.328 2.626 -1.434 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -10.675 1.870 1.838 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -10.492 2.599 0.225 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -10.225 0.854 0.448 1.00 0.00 H new ATOM 369 N ASP A 27 -5.435 0.871 -1.575 1.00 0.00 N ATOM 370 CA ASP A 27 -4.450 0.897 -2.651 1.00 0.00 C ATOM 371 C ASP A 27 -3.223 0.068 -2.285 1.00 0.00 C ATOM 372 O ASP A 27 -2.093 0.551 -2.353 1.00 0.00 O ATOM 373 CB ASP A 27 -4.036 2.337 -2.957 1.00 0.00 C ATOM 374 CG ASP A 27 -5.021 3.043 -3.868 1.00 0.00 C ATOM 375 OD1 ASP A 27 -5.409 2.449 -4.896 1.00 0.00 O ATOM 376 OD2 ASP A 27 -5.405 4.188 -3.552 1.00 0.00 O ATOM 0 H ASP A 27 -5.050 1.047 -0.647 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.907 0.462 -3.540 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.947 2.892 -2.023 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -3.051 2.337 -3.423 1.00 0.00 H new ATOM 381 N ALA A 28 -3.454 -1.181 -1.896 1.00 0.00 N ATOM 382 CA ALA A 28 -2.368 -2.077 -1.520 1.00 0.00 C ATOM 383 C ALA A 28 -1.095 -1.754 -2.296 1.00 0.00 C ATOM 384 O ALA A 28 -1.141 -1.470 -3.493 1.00 0.00 O ATOM 385 CB ALA A 28 -2.774 -3.525 -1.749 1.00 0.00 C ATOM 0 H ALA A 28 -4.384 -1.596 -1.833 1.00 0.00 H new ATOM 0 HA ALA A 28 -2.163 -1.932 -0.459 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.953 -4.183 -1.464 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -3.651 -3.757 -1.145 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.009 -3.675 -2.803 1.00 0.00 H new ATOM 391 N THR A 29 0.040 -1.797 -1.606 1.00 0.00 N ATOM 392 CA THR A 29 1.325 -1.507 -2.230 1.00 0.00 C ATOM 393 C THR A 29 2.311 -2.650 -2.016 1.00 0.00 C ATOM 394 O THR A 29 2.971 -2.729 -0.980 1.00 0.00 O ATOM 395 CB THR A 29 1.937 -0.206 -1.677 1.00 0.00 C ATOM 396 OG1 THR A 29 1.077 0.902 -1.967 1.00 0.00 O ATOM 397 CG2 THR A 29 3.313 0.043 -2.277 1.00 0.00 C ATOM 0 H THR A 29 0.096 -2.030 -0.615 1.00 0.00 H new ATOM 0 HA THR A 29 1.138 -1.387 -3.297 1.00 0.00 H new ATOM 0 HB THR A 29 2.043 -0.311 -0.597 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.354 0.937 -1.306 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.725 0.967 -1.871 1.00 0.00 H new ATOM 0 HG22 THR A 29 3.974 -0.788 -2.030 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.228 0.129 -3.360 1.00 0.00 H new ATOM 405 N THR A 30 2.407 -3.535 -3.004 1.00 0.00 N ATOM 406 CA THR A 30 3.313 -4.674 -2.923 1.00 0.00 C ATOM 407 C THR A 30 4.765 -4.234 -3.070 1.00 0.00 C ATOM 408 O THR A 30 5.171 -3.743 -4.124 1.00 0.00 O ATOM 409 CB THR A 30 2.994 -5.722 -4.006 1.00 0.00 C ATOM 410 OG1 THR A 30 1.658 -6.208 -3.839 1.00 0.00 O ATOM 411 CG2 THR A 30 3.974 -6.884 -3.940 1.00 0.00 C ATOM 0 H THR A 30 1.869 -3.485 -3.869 1.00 0.00 H new ATOM 0 HA THR A 30 3.170 -5.122 -1.940 1.00 0.00 H new ATOM 0 HB THR A 30 3.087 -5.244 -4.981 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.463 -6.872 -4.532 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.729 -7.611 -4.714 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.987 -6.515 -4.097 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.909 -7.360 -2.962 1.00 0.00 H new ATOM 419 N ILE A 31 5.542 -4.412 -2.008 1.00 0.00 N ATOM 420 CA ILE A 31 6.950 -4.035 -2.020 1.00 0.00 C ATOM 421 C ILE A 31 7.769 -4.994 -2.877 1.00 0.00 C ATOM 422 O ILE A 31 7.365 -6.133 -3.114 1.00 0.00 O ATOM 423 CB ILE A 31 7.538 -4.007 -0.597 1.00 0.00 C ATOM 424 CG1 ILE A 31 6.509 -3.457 0.393 1.00 0.00 C ATOM 425 CG2 ILE A 31 8.810 -3.173 -0.565 1.00 0.00 C ATOM 426 CD1 ILE A 31 7.080 -3.177 1.765 1.00 0.00 C ATOM 0 H ILE A 31 5.221 -4.815 -1.128 1.00 0.00 H new ATOM 0 HA ILE A 31 7.004 -3.033 -2.447 1.00 0.00 H new ATOM 0 HB ILE A 31 7.788 -5.027 -0.304 1.00 0.00 H new ATOM 0 HG12 ILE A 31 6.085 -2.537 -0.010 1.00 0.00 H new ATOM 0 HG13 ILE A 31 5.691 -4.171 0.488 1.00 0.00 H new ATOM 0 HG21 ILE A 31 9.213 -3.163 0.448 1.00 0.00 H new ATOM 0 HG22 ILE A 31 9.545 -3.605 -1.244 1.00 0.00 H new ATOM 0 HG23 ILE A 31 8.584 -2.153 -0.876 1.00 0.00 H new ATOM 0 HD11 ILE A 31 6.295 -2.790 2.414 1.00 0.00 H new ATOM 0 HD12 ILE A 31 7.479 -4.099 2.188 1.00 0.00 H new ATOM 0 HD13 ILE A 31 7.879 -2.440 1.683 1.00 0.00 H new ATOM 438 N THR A 32 8.925 -4.526 -3.340 1.00 0.00 N ATOM 439 CA THR A 32 9.802 -5.342 -4.170 1.00 0.00 C ATOM 440 C THR A 32 10.944 -5.931 -3.350 1.00 0.00 C ATOM 441 O THR A 32 11.771 -6.679 -3.870 1.00 0.00 O ATOM 442 CB THR A 32 10.390 -4.525 -5.336 1.00 0.00 C ATOM 443 OG1 THR A 32 9.347 -3.816 -6.014 1.00 0.00 O ATOM 444 CG2 THR A 32 11.116 -5.431 -6.319 1.00 0.00 C ATOM 0 H THR A 32 9.275 -3.586 -3.154 1.00 0.00 H new ATOM 0 HA THR A 32 9.193 -6.152 -4.573 1.00 0.00 H new ATOM 0 HB THR A 32 11.105 -3.812 -4.926 1.00 0.00 H new ATOM 0 HG1 THR A 32 9.730 -3.298 -6.753 1.00 0.00 H new ATOM 0 HG21 THR A 32 11.523 -4.832 -7.134 1.00 0.00 H new ATOM 0 HG22 THR A 32 11.928 -5.946 -5.807 1.00 0.00 H new ATOM 0 HG23 THR A 32 10.418 -6.165 -6.722 1.00 0.00 H new ATOM 452 N GLU A 33 10.982 -5.590 -2.066 1.00 0.00 N ATOM 453 CA GLU A 33 12.023 -6.087 -1.175 1.00 0.00 C ATOM 454 C GLU A 33 11.542 -7.313 -0.405 1.00 0.00 C ATOM 455 O GLU A 33 11.993 -8.432 -0.652 1.00 0.00 O ATOM 456 CB GLU A 33 12.452 -4.992 -0.195 1.00 0.00 C ATOM 457 CG GLU A 33 13.770 -5.283 0.504 1.00 0.00 C ATOM 458 CD GLU A 33 14.407 -4.037 1.088 1.00 0.00 C ATOM 459 OE1 GLU A 33 13.744 -3.357 1.899 1.00 0.00 O ATOM 460 OE2 GLU A 33 15.568 -3.742 0.735 1.00 0.00 O ATOM 0 H GLU A 33 10.304 -4.972 -1.620 1.00 0.00 H new ATOM 0 HA GLU A 33 12.879 -6.376 -1.785 1.00 0.00 H new ATOM 0 HB2 GLU A 33 12.536 -4.048 -0.733 1.00 0.00 H new ATOM 0 HB3 GLU A 33 11.673 -4.863 0.556 1.00 0.00 H new ATOM 0 HG2 GLU A 33 13.603 -6.008 1.300 1.00 0.00 H new ATOM 0 HG3 GLU A 33 14.460 -5.741 -0.205 1.00 0.00 H new ATOM 467 N CYS A 34 10.623 -7.095 0.529 1.00 0.00 N ATOM 468 CA CYS A 34 10.079 -8.180 1.336 1.00 0.00 C ATOM 469 C CYS A 34 8.814 -8.751 0.701 1.00 0.00 C ATOM 470 O CYS A 34 8.316 -9.798 1.115 1.00 0.00 O ATOM 471 CB CYS A 34 9.774 -7.688 2.752 1.00 0.00 C ATOM 472 SG CYS A 34 9.110 -5.993 2.823 1.00 0.00 S ATOM 0 H CYS A 34 10.239 -6.175 0.746 1.00 0.00 H new ATOM 0 HA CYS A 34 10.828 -8.971 1.386 1.00 0.00 H new ATOM 0 HB2 CYS A 34 9.058 -8.367 3.215 1.00 0.00 H new ATOM 0 HB3 CYS A 34 10.687 -7.734 3.346 1.00 0.00 H new ATOM 0 HG CYS A 34 9.601 -5.378 3.858 1.00 0.00 H new ATOM 477 N LEU A 35 8.300 -8.055 -0.307 1.00 0.00 N ATOM 478 CA LEU A 35 7.093 -8.491 -1.001 1.00 0.00 C ATOM 479 C LEU A 35 5.897 -8.508 -0.055 1.00 0.00 C ATOM 480 O LEU A 35 5.212 -9.523 0.078 1.00 0.00 O ATOM 481 CB LEU A 35 7.302 -9.881 -1.603 1.00 0.00 C ATOM 482 CG LEU A 35 7.953 -9.924 -2.986 1.00 0.00 C ATOM 483 CD1 LEU A 35 7.097 -9.181 -4.001 1.00 0.00 C ATOM 484 CD2 LEU A 35 9.354 -9.334 -2.934 1.00 0.00 C ATOM 0 H LEU A 35 8.700 -7.186 -0.662 1.00 0.00 H new ATOM 0 HA LEU A 35 6.888 -7.782 -1.803 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.916 -10.463 -0.916 1.00 0.00 H new ATOM 0 HB3 LEU A 35 6.334 -10.378 -1.664 1.00 0.00 H new ATOM 0 HG LEU A 35 8.030 -10.965 -3.299 1.00 0.00 H new ATOM 0 HD11 LEU A 35 7.575 -9.222 -4.980 1.00 0.00 H new ATOM 0 HD12 LEU A 35 6.113 -9.647 -4.058 1.00 0.00 H new ATOM 0 HD13 LEU A 35 6.988 -8.141 -3.693 1.00 0.00 H new ATOM 0 HD21 LEU A 35 9.802 -9.373 -3.927 1.00 0.00 H new ATOM 0 HD22 LEU A 35 9.300 -8.298 -2.600 1.00 0.00 H new ATOM 0 HD23 LEU A 35 9.965 -9.908 -2.237 1.00 0.00 H new ATOM 496 N HIS A 36 5.650 -7.377 0.599 1.00 0.00 N ATOM 497 CA HIS A 36 4.534 -7.262 1.532 1.00 0.00 C ATOM 498 C HIS A 36 3.461 -6.328 0.981 1.00 0.00 C ATOM 499 O HIS A 36 3.735 -5.485 0.126 1.00 0.00 O ATOM 500 CB HIS A 36 5.025 -6.751 2.887 1.00 0.00 C ATOM 501 CG HIS A 36 5.733 -7.791 3.698 1.00 0.00 C ATOM 502 ND1 HIS A 36 6.693 -7.486 4.640 1.00 0.00 N ATOM 503 CD2 HIS A 36 5.615 -9.140 3.707 1.00 0.00 C ATOM 504 CE1 HIS A 36 7.136 -8.602 5.191 1.00 0.00 C ATOM 505 NE2 HIS A 36 6.497 -9.620 4.643 1.00 0.00 N ATOM 0 H HIS A 36 6.207 -6.528 0.500 1.00 0.00 H new ATOM 0 HA HIS A 36 4.097 -8.252 1.663 1.00 0.00 H new ATOM 0 HB2 HIS A 36 5.697 -5.908 2.726 1.00 0.00 H new ATOM 0 HB3 HIS A 36 4.173 -6.376 3.455 1.00 0.00 H new ATOM 0 HD2 HIS A 36 4.950 -9.729 3.092 1.00 0.00 H new ATOM 0 HE1 HIS A 36 7.892 -8.670 5.959 1.00 0.00 H new ATOM 0 HE2 HIS A 36 6.636 -10.603 4.877 1.00 0.00 H new ATOM 513 N THR A 37 2.237 -6.483 1.476 1.00 0.00 N ATOM 514 CA THR A 37 1.122 -5.656 1.032 1.00 0.00 C ATOM 515 C THR A 37 0.807 -4.566 2.050 1.00 0.00 C ATOM 516 O THR A 37 0.684 -4.835 3.245 1.00 0.00 O ATOM 517 CB THR A 37 -0.144 -6.500 0.793 1.00 0.00 C ATOM 518 OG1 THR A 37 0.159 -7.604 -0.068 1.00 0.00 O ATOM 519 CG2 THR A 37 -1.248 -5.657 0.174 1.00 0.00 C ATOM 0 H THR A 37 1.993 -7.174 2.185 1.00 0.00 H new ATOM 0 HA THR A 37 1.425 -5.195 0.092 1.00 0.00 H new ATOM 0 HB THR A 37 -0.491 -6.874 1.756 1.00 0.00 H new ATOM 0 HG1 THR A 37 -0.650 -8.137 -0.214 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.132 -6.275 0.015 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.497 -4.834 0.844 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.908 -5.257 -0.781 1.00 0.00 H new ATOM 527 N PHE A 38 0.677 -3.334 1.569 1.00 0.00 N ATOM 528 CA PHE A 38 0.376 -2.202 2.438 1.00 0.00 C ATOM 529 C PHE A 38 -0.353 -1.104 1.669 1.00 0.00 C ATOM 530 O PHE A 38 0.086 -0.684 0.598 1.00 0.00 O ATOM 531 CB PHE A 38 1.664 -1.644 3.048 1.00 0.00 C ATOM 532 CG PHE A 38 2.169 -2.442 4.216 1.00 0.00 C ATOM 533 CD1 PHE A 38 1.504 -2.415 5.431 1.00 0.00 C ATOM 534 CD2 PHE A 38 3.309 -3.221 4.098 1.00 0.00 C ATOM 535 CE1 PHE A 38 1.968 -3.148 6.507 1.00 0.00 C ATOM 536 CE2 PHE A 38 3.777 -3.957 5.170 1.00 0.00 C ATOM 537 CZ PHE A 38 3.105 -3.921 6.376 1.00 0.00 C ATOM 0 H PHE A 38 0.775 -3.094 0.583 1.00 0.00 H new ATOM 0 HA PHE A 38 -0.275 -2.554 3.238 1.00 0.00 H new ATOM 0 HB2 PHE A 38 2.436 -1.612 2.279 1.00 0.00 H new ATOM 0 HB3 PHE A 38 1.490 -0.617 3.368 1.00 0.00 H new ATOM 0 HD1 PHE A 38 0.613 -1.814 5.539 1.00 0.00 H new ATOM 0 HD2 PHE A 38 3.838 -3.253 3.157 1.00 0.00 H new ATOM 0 HE1 PHE A 38 1.442 -3.116 7.450 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.667 -4.560 5.065 1.00 0.00 H new ATOM 0 HZ PHE A 38 3.468 -4.496 7.215 1.00 0.00 H new ATOM 547 N CYS A 39 -1.470 -0.644 2.223 1.00 0.00 N ATOM 548 CA CYS A 39 -2.262 0.404 1.590 1.00 0.00 C ATOM 549 C CYS A 39 -1.371 1.551 1.122 1.00 0.00 C ATOM 550 O CYS A 39 -0.223 1.675 1.549 1.00 0.00 O ATOM 551 CB CYS A 39 -3.320 0.929 2.562 1.00 0.00 C ATOM 552 SG CYS A 39 -4.243 -0.378 3.433 1.00 0.00 S ATOM 0 H CYS A 39 -1.847 -0.981 3.109 1.00 0.00 H new ATOM 0 HA CYS A 39 -2.759 -0.025 0.720 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.835 1.569 3.299 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.025 1.553 2.013 1.00 0.00 H new ATOM 0 HG CYS A 39 -4.627 0.062 4.594 1.00 0.00 H new ATOM 557 N LYS A 40 -1.909 2.389 0.242 1.00 0.00 N ATOM 558 CA LYS A 40 -1.166 3.528 -0.284 1.00 0.00 C ATOM 559 C LYS A 40 -0.909 4.561 0.808 1.00 0.00 C ATOM 560 O LYS A 40 0.222 5.004 1.003 1.00 0.00 O ATOM 561 CB LYS A 40 -1.932 4.172 -1.441 1.00 0.00 C ATOM 562 CG LYS A 40 -1.345 5.497 -1.896 1.00 0.00 C ATOM 563 CD LYS A 40 -0.042 5.300 -2.652 1.00 0.00 C ATOM 564 CE LYS A 40 0.527 6.624 -3.137 1.00 0.00 C ATOM 565 NZ LYS A 40 -0.148 7.097 -4.377 1.00 0.00 N ATOM 0 H LYS A 40 -2.858 2.300 -0.122 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.205 3.166 -0.650 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -1.947 3.482 -2.285 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.967 4.328 -1.138 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.062 6.014 -2.534 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.171 6.135 -1.030 1.00 0.00 H new ATOM 0 HD2 LYS A 40 0.684 4.806 -2.006 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -0.211 4.641 -3.504 1.00 0.00 H new ATOM 0 HE2 LYS A 40 0.417 7.375 -2.355 1.00 0.00 H new ATOM 0 HE3 LYS A 40 1.595 6.513 -3.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 0.268 8.002 -4.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.022 6.392 -5.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.163 7.227 -4.192 1.00 0.00 H new ATOM 579 N SER A 41 -1.967 4.940 1.518 1.00 0.00 N ATOM 580 CA SER A 41 -1.856 5.924 2.589 1.00 0.00 C ATOM 581 C SER A 41 -1.024 5.376 3.745 1.00 0.00 C ATOM 582 O SER A 41 -0.127 6.050 4.253 1.00 0.00 O ATOM 583 CB SER A 41 -3.246 6.322 3.090 1.00 0.00 C ATOM 584 OG SER A 41 -3.862 5.254 3.788 1.00 0.00 O ATOM 0 H SER A 41 -2.910 4.581 1.371 1.00 0.00 H new ATOM 0 HA SER A 41 -1.355 6.806 2.189 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.165 7.190 3.745 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.870 6.616 2.246 1.00 0.00 H new ATOM 0 HG SER A 41 -4.748 5.534 4.099 1.00 0.00 H new ATOM 590 N CYS A 42 -1.328 4.150 4.156 1.00 0.00 N ATOM 591 CA CYS A 42 -0.610 3.510 5.251 1.00 0.00 C ATOM 592 C CYS A 42 0.891 3.486 4.977 1.00 0.00 C ATOM 593 O CYS A 42 1.669 4.139 5.673 1.00 0.00 O ATOM 594 CB CYS A 42 -1.125 2.085 5.462 1.00 0.00 C ATOM 595 SG CYS A 42 -2.742 1.993 6.295 1.00 0.00 S ATOM 0 H CYS A 42 -2.068 3.579 3.747 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.786 4.090 6.157 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.199 1.590 4.494 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.394 1.529 6.049 1.00 0.00 H new ATOM 0 HG CYS A 42 -3.294 0.843 6.044 1.00 0.00 H new ATOM 600 N ILE A 43 1.289 2.728 3.961 1.00 0.00 N ATOM 601 CA ILE A 43 2.695 2.620 3.594 1.00 0.00 C ATOM 602 C ILE A 43 3.333 3.997 3.448 1.00 0.00 C ATOM 603 O ILE A 43 4.411 4.254 3.983 1.00 0.00 O ATOM 604 CB ILE A 43 2.876 1.841 2.278 1.00 0.00 C ATOM 605 CG1 ILE A 43 4.339 1.433 2.098 1.00 0.00 C ATOM 606 CG2 ILE A 43 2.404 2.677 1.098 1.00 0.00 C ATOM 607 CD1 ILE A 43 4.819 0.431 3.125 1.00 0.00 C ATOM 0 H ILE A 43 0.657 2.180 3.377 1.00 0.00 H new ATOM 0 HA ILE A 43 3.189 2.077 4.399 1.00 0.00 H new ATOM 0 HB ILE A 43 2.270 0.936 2.323 1.00 0.00 H new ATOM 0 HG12 ILE A 43 4.470 1.011 1.102 1.00 0.00 H new ATOM 0 HG13 ILE A 43 4.965 2.324 2.151 1.00 0.00 H new ATOM 0 HG21 ILE A 43 2.538 2.113 0.175 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.349 2.921 1.224 1.00 0.00 H new ATOM 0 HG23 ILE A 43 2.986 3.597 1.048 1.00 0.00 H new ATOM 0 HD11 ILE A 43 5.865 0.188 2.935 1.00 0.00 H new ATOM 0 HD12 ILE A 43 4.721 0.858 4.123 1.00 0.00 H new ATOM 0 HD13 ILE A 43 4.218 -0.476 3.057 1.00 0.00 H new ATOM 619 N VAL A 44 2.658 4.882 2.720 1.00 0.00 N ATOM 620 CA VAL A 44 3.157 6.235 2.505 1.00 0.00 C ATOM 621 C VAL A 44 3.265 6.996 3.822 1.00 0.00 C ATOM 622 O VAL A 44 4.156 7.826 3.999 1.00 0.00 O ATOM 623 CB VAL A 44 2.247 7.022 1.543 1.00 0.00 C ATOM 624 CG1 VAL A 44 2.687 8.476 1.463 1.00 0.00 C ATOM 625 CG2 VAL A 44 2.248 6.379 0.165 1.00 0.00 C ATOM 0 H VAL A 44 1.764 4.686 2.269 1.00 0.00 H new ATOM 0 HA VAL A 44 4.148 6.141 2.061 1.00 0.00 H new ATOM 0 HB VAL A 44 1.228 6.996 1.930 1.00 0.00 H new ATOM 0 HG11 VAL A 44 2.033 9.017 0.779 1.00 0.00 H new ATOM 0 HG12 VAL A 44 2.630 8.928 2.453 1.00 0.00 H new ATOM 0 HG13 VAL A 44 3.713 8.526 1.099 1.00 0.00 H new ATOM 0 HG21 VAL A 44 1.600 6.947 -0.502 1.00 0.00 H new ATOM 0 HG22 VAL A 44 3.263 6.373 -0.233 1.00 0.00 H new ATOM 0 HG23 VAL A 44 1.882 5.355 0.241 1.00 0.00 H new ATOM 635 N ARG A 45 2.352 6.707 4.743 1.00 0.00 N ATOM 636 CA ARG A 45 2.344 7.364 6.044 1.00 0.00 C ATOM 637 C ARG A 45 3.393 6.752 6.969 1.00 0.00 C ATOM 638 O ARG A 45 3.857 7.396 7.910 1.00 0.00 O ATOM 639 CB ARG A 45 0.959 7.258 6.685 1.00 0.00 C ATOM 640 CG ARG A 45 0.746 8.225 7.839 1.00 0.00 C ATOM 641 CD ARG A 45 -0.718 8.297 8.241 1.00 0.00 C ATOM 642 NE ARG A 45 -1.025 9.525 8.970 1.00 0.00 N ATOM 643 CZ ARG A 45 -1.286 10.685 8.379 1.00 0.00 C ATOM 644 NH1 ARG A 45 -1.278 10.776 7.056 1.00 0.00 N ATOM 645 NH2 ARG A 45 -1.557 11.758 9.111 1.00 0.00 N ATOM 0 H ARG A 45 1.608 6.022 4.612 1.00 0.00 H new ATOM 0 HA ARG A 45 2.587 8.416 5.893 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.201 7.441 5.924 1.00 0.00 H new ATOM 0 HB3 ARG A 45 0.811 6.239 7.044 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.344 7.910 8.694 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.095 9.217 7.553 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -1.342 8.239 7.349 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.967 7.436 8.861 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.040 9.489 9.989 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -1.071 9.953 6.489 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -1.479 11.669 6.605 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -1.565 11.692 10.129 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -1.757 12.649 8.656 1.00 0.00 H new ATOM 659 N HIS A 46 3.760 5.505 6.695 1.00 0.00 N ATOM 660 CA HIS A 46 4.754 4.805 7.502 1.00 0.00 C ATOM 661 C HIS A 46 6.166 5.234 7.116 1.00 0.00 C ATOM 662 O HIS A 46 7.053 5.322 7.966 1.00 0.00 O ATOM 663 CB HIS A 46 4.603 3.293 7.336 1.00 0.00 C ATOM 664 CG HIS A 46 5.663 2.505 8.043 1.00 0.00 C ATOM 665 ND1 HIS A 46 5.434 1.822 9.219 1.00 0.00 N ATOM 666 CD2 HIS A 46 6.963 2.292 7.733 1.00 0.00 C ATOM 667 CE1 HIS A 46 6.548 1.224 9.602 1.00 0.00 C ATOM 668 NE2 HIS A 46 7.491 1.493 8.717 1.00 0.00 N ATOM 0 H HIS A 46 3.384 4.958 5.920 1.00 0.00 H new ATOM 0 HA HIS A 46 4.588 5.066 8.547 1.00 0.00 H new ATOM 0 HB2 HIS A 46 3.625 2.990 7.711 1.00 0.00 H new ATOM 0 HB3 HIS A 46 4.627 3.048 6.274 1.00 0.00 H new ATOM 0 HD2 HIS A 46 7.488 2.679 6.872 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.667 0.618 10.488 1.00 0.00 H new ATOM 0 HE2 HIS A 46 8.455 1.161 8.758 1.00 0.00 H new ATOM 676 N PHE A 47 6.369 5.497 5.829 1.00 0.00 N ATOM 677 CA PHE A 47 7.674 5.914 5.331 1.00 0.00 C ATOM 678 C PHE A 47 8.013 7.324 5.808 1.00 0.00 C ATOM 679 O PHE A 47 9.184 7.684 5.932 1.00 0.00 O ATOM 680 CB PHE A 47 7.700 5.861 3.802 1.00 0.00 C ATOM 681 CG PHE A 47 8.175 4.545 3.256 1.00 0.00 C ATOM 682 CD1 PHE A 47 9.529 4.266 3.165 1.00 0.00 C ATOM 683 CD2 PHE A 47 7.268 3.587 2.833 1.00 0.00 C ATOM 684 CE1 PHE A 47 9.970 3.056 2.663 1.00 0.00 C ATOM 685 CE2 PHE A 47 7.702 2.375 2.331 1.00 0.00 C ATOM 686 CZ PHE A 47 9.055 2.110 2.245 1.00 0.00 C ATOM 0 H PHE A 47 5.646 5.429 5.112 1.00 0.00 H new ATOM 0 HA PHE A 47 8.422 5.226 5.725 1.00 0.00 H new ATOM 0 HB2 PHE A 47 6.698 6.063 3.422 1.00 0.00 H new ATOM 0 HB3 PHE A 47 8.348 6.655 3.430 1.00 0.00 H new ATOM 0 HD1 PHE A 47 10.249 5.003 3.490 1.00 0.00 H new ATOM 0 HD2 PHE A 47 6.209 3.790 2.896 1.00 0.00 H new ATOM 0 HE1 PHE A 47 11.028 2.851 2.598 1.00 0.00 H new ATOM 0 HE2 PHE A 47 6.984 1.636 2.006 1.00 0.00 H new ATOM 0 HZ PHE A 47 9.397 1.164 1.851 1.00 0.00 H new ATOM 696 N TYR A 48 6.981 8.116 6.073 1.00 0.00 N ATOM 697 CA TYR A 48 7.169 9.487 6.533 1.00 0.00 C ATOM 698 C TYR A 48 7.897 9.517 7.874 1.00 0.00 C ATOM 699 O TYR A 48 8.847 10.277 8.061 1.00 0.00 O ATOM 700 CB TYR A 48 5.819 10.195 6.658 1.00 0.00 C ATOM 701 CG TYR A 48 5.405 10.934 5.405 1.00 0.00 C ATOM 702 CD1 TYR A 48 6.300 11.760 4.736 1.00 0.00 C ATOM 703 CD2 TYR A 48 4.120 10.808 4.892 1.00 0.00 C ATOM 704 CE1 TYR A 48 5.926 12.439 3.591 1.00 0.00 C ATOM 705 CE2 TYR A 48 3.739 11.482 3.748 1.00 0.00 C ATOM 706 CZ TYR A 48 4.645 12.296 3.101 1.00 0.00 C ATOM 707 OH TYR A 48 4.268 12.969 1.962 1.00 0.00 O ATOM 0 H TYR A 48 6.006 7.833 5.977 1.00 0.00 H new ATOM 0 HA TYR A 48 7.779 10.010 5.796 1.00 0.00 H new ATOM 0 HB2 TYR A 48 5.054 9.459 6.906 1.00 0.00 H new ATOM 0 HB3 TYR A 48 5.863 10.900 7.488 1.00 0.00 H new ATOM 0 HD1 TYR A 48 7.304 11.874 5.117 1.00 0.00 H new ATOM 0 HD2 TYR A 48 3.407 10.172 5.396 1.00 0.00 H new ATOM 0 HE1 TYR A 48 6.633 13.078 3.083 1.00 0.00 H new ATOM 0 HE2 TYR A 48 2.736 11.372 3.362 1.00 0.00 H new ATOM 0 HH TYR A 48 3.334 12.758 1.751 1.00 0.00 H new ATOM 717 N TYR A 49 7.443 8.684 8.804 1.00 0.00 N ATOM 718 CA TYR A 49 8.049 8.615 10.129 1.00 0.00 C ATOM 719 C TYR A 49 9.126 7.535 10.180 1.00 0.00 C ATOM 720 O TYR A 49 10.212 7.751 10.718 1.00 0.00 O ATOM 721 CB TYR A 49 6.980 8.334 11.187 1.00 0.00 C ATOM 722 CG TYR A 49 5.783 9.254 11.097 1.00 0.00 C ATOM 723 CD1 TYR A 49 5.840 10.551 11.593 1.00 0.00 C ATOM 724 CD2 TYR A 49 4.596 8.826 10.515 1.00 0.00 C ATOM 725 CE1 TYR A 49 4.748 11.394 11.513 1.00 0.00 C ATOM 726 CE2 TYR A 49 3.500 9.663 10.430 1.00 0.00 C ATOM 727 CZ TYR A 49 3.581 10.946 10.931 1.00 0.00 C ATOM 728 OH TYR A 49 2.492 11.783 10.849 1.00 0.00 O ATOM 0 H TYR A 49 6.658 8.048 8.665 1.00 0.00 H new ATOM 0 HA TYR A 49 8.515 9.578 10.338 1.00 0.00 H new ATOM 0 HB2 TYR A 49 6.643 7.302 11.086 1.00 0.00 H new ATOM 0 HB3 TYR A 49 7.427 8.428 12.177 1.00 0.00 H new ATOM 0 HD1 TYR A 49 6.753 10.906 12.048 1.00 0.00 H new ATOM 0 HD2 TYR A 49 4.529 7.822 10.122 1.00 0.00 H new ATOM 0 HE1 TYR A 49 4.808 12.399 11.904 1.00 0.00 H new ATOM 0 HE2 TYR A 49 2.585 9.315 9.974 1.00 0.00 H new ATOM 0 HH TYR A 49 1.751 11.314 10.411 1.00 0.00 H new ATOM 738 N SER A 50 8.817 6.373 9.614 1.00 0.00 N ATOM 739 CA SER A 50 9.756 5.257 9.597 1.00 0.00 C ATOM 740 C SER A 50 9.953 4.735 8.177 1.00 0.00 C ATOM 741 O SER A 50 9.065 4.102 7.608 1.00 0.00 O ATOM 742 CB SER A 50 9.258 4.130 10.503 1.00 0.00 C ATOM 743 OG SER A 50 9.528 4.413 11.865 1.00 0.00 O ATOM 0 H SER A 50 7.924 6.180 9.161 1.00 0.00 H new ATOM 0 HA SER A 50 10.715 5.615 9.970 1.00 0.00 H new ATOM 0 HB2 SER A 50 8.186 3.993 10.362 1.00 0.00 H new ATOM 0 HB3 SER A 50 9.739 3.193 10.221 1.00 0.00 H new ATOM 0 HG SER A 50 9.198 3.678 12.423 1.00 0.00 H new ATOM 749 N ASN A 51 11.124 5.006 7.611 1.00 0.00 N ATOM 750 CA ASN A 51 11.439 4.564 6.257 1.00 0.00 C ATOM 751 C ASN A 51 11.430 3.041 6.166 1.00 0.00 C ATOM 752 O ASN A 51 11.306 2.475 5.079 1.00 0.00 O ATOM 753 CB ASN A 51 12.805 5.104 5.827 1.00 0.00 C ATOM 754 CG ASN A 51 12.906 5.291 4.325 1.00 0.00 C ATOM 755 OD1 ASN A 51 12.222 6.136 3.746 1.00 0.00 O ATOM 756 ND2 ASN A 51 13.761 4.501 3.687 1.00 0.00 N ATOM 0 H ASN A 51 11.871 5.529 8.068 1.00 0.00 H new ATOM 0 HA ASN A 51 10.674 4.955 5.586 1.00 0.00 H new ATOM 0 HB2 ASN A 51 12.988 6.058 6.322 1.00 0.00 H new ATOM 0 HB3 ASN A 51 13.585 4.418 6.158 1.00 0.00 H new ATOM 0 HD21 ASN A 51 13.872 4.580 2.676 1.00 0.00 H new ATOM 0 HD22 ASN A 51 14.307 3.815 4.208 1.00 0.00 H new ATOM 763 N ARG A 52 11.561 2.384 7.313 1.00 0.00 N ATOM 764 CA ARG A 52 11.568 0.927 7.363 1.00 0.00 C ATOM 765 C ARG A 52 10.168 0.368 7.130 1.00 0.00 C ATOM 766 O ARG A 52 9.209 1.120 6.953 1.00 0.00 O ATOM 767 CB ARG A 52 12.103 0.445 8.713 1.00 0.00 C ATOM 768 CG ARG A 52 13.606 0.612 8.867 1.00 0.00 C ATOM 769 CD ARG A 52 14.126 -0.125 10.092 1.00 0.00 C ATOM 770 NE ARG A 52 13.661 0.485 11.335 1.00 0.00 N ATOM 771 CZ ARG A 52 14.181 0.211 12.527 1.00 0.00 C ATOM 772 NH1 ARG A 52 15.177 -0.657 12.636 1.00 0.00 N ATOM 773 NH2 ARG A 52 13.704 0.807 13.612 1.00 0.00 N ATOM 0 H ARG A 52 11.664 2.838 8.221 1.00 0.00 H new ATOM 0 HA ARG A 52 12.222 0.564 6.570 1.00 0.00 H new ATOM 0 HB2 ARG A 52 11.601 0.994 9.510 1.00 0.00 H new ATOM 0 HB3 ARG A 52 11.848 -0.607 8.841 1.00 0.00 H new ATOM 0 HG2 ARG A 52 14.108 0.237 7.975 1.00 0.00 H new ATOM 0 HG3 ARG A 52 13.849 1.671 8.948 1.00 0.00 H new ATOM 0 HD2 ARG A 52 13.801 -1.165 10.055 1.00 0.00 H new ATOM 0 HD3 ARG A 52 15.216 -0.131 10.076 1.00 0.00 H new ATOM 0 HE ARG A 52 12.896 1.158 11.286 1.00 0.00 H new ATOM 0 HH11 ARG A 52 15.546 -1.117 11.804 1.00 0.00 H new ATOM 0 HH12 ARG A 52 15.574 -0.865 13.552 1.00 0.00 H new ATOM 0 HH21 ARG A 52 12.938 1.476 13.531 1.00 0.00 H new ATOM 0 HH22 ARG A 52 14.103 0.597 14.527 1.00 0.00 H new ATOM 787 N CYS A 53 10.057 -0.956 7.130 1.00 0.00 N ATOM 788 CA CYS A 53 8.776 -1.617 6.917 1.00 0.00 C ATOM 789 C CYS A 53 8.155 -2.041 8.246 1.00 0.00 C ATOM 790 O CYS A 53 8.807 -2.642 9.100 1.00 0.00 O ATOM 791 CB CYS A 53 8.951 -2.837 6.011 1.00 0.00 C ATOM 792 SG CYS A 53 7.388 -3.650 5.548 1.00 0.00 S ATOM 0 H CYS A 53 10.840 -1.593 7.275 1.00 0.00 H new ATOM 0 HA CYS A 53 8.106 -0.907 6.432 1.00 0.00 H new ATOM 0 HB2 CYS A 53 9.471 -2.531 5.104 1.00 0.00 H new ATOM 0 HB3 CYS A 53 9.590 -3.562 6.515 1.00 0.00 H new ATOM 0 HG CYS A 53 7.612 -4.513 4.602 1.00 0.00 H new ATOM 797 N PRO A 54 6.865 -1.722 8.425 1.00 0.00 N ATOM 798 CA PRO A 54 6.128 -2.060 9.646 1.00 0.00 C ATOM 799 C PRO A 54 5.876 -3.559 9.774 1.00 0.00 C ATOM 800 O PRO A 54 5.105 -3.999 10.626 1.00 0.00 O ATOM 801 CB PRO A 54 4.805 -1.308 9.482 1.00 0.00 C ATOM 802 CG PRO A 54 4.638 -1.151 8.009 1.00 0.00 C ATOM 803 CD PRO A 54 6.026 -1.006 7.449 1.00 0.00 C ATOM 0 HA PRO A 54 6.681 -1.786 10.545 1.00 0.00 H new ATOM 0 HB2 PRO A 54 3.976 -1.866 9.917 1.00 0.00 H new ATOM 0 HB3 PRO A 54 4.835 -0.340 9.982 1.00 0.00 H new ATOM 0 HG2 PRO A 54 4.132 -2.015 7.579 1.00 0.00 H new ATOM 0 HG3 PRO A 54 4.030 -0.277 7.776 1.00 0.00 H new ATOM 0 HD2 PRO A 54 6.105 -1.443 6.454 1.00 0.00 H new ATOM 0 HD3 PRO A 54 6.316 0.041 7.361 1.00 0.00 H new ATOM 811 N LYS A 55 6.533 -4.339 8.922 1.00 0.00 N ATOM 812 CA LYS A 55 6.382 -5.789 8.941 1.00 0.00 C ATOM 813 C LYS A 55 7.715 -6.471 9.234 1.00 0.00 C ATOM 814 O LYS A 55 7.906 -7.050 10.304 1.00 0.00 O ATOM 815 CB LYS A 55 5.828 -6.282 7.602 1.00 0.00 C ATOM 816 CG LYS A 55 5.138 -7.632 7.690 1.00 0.00 C ATOM 817 CD LYS A 55 4.006 -7.746 6.682 1.00 0.00 C ATOM 818 CE LYS A 55 2.675 -7.326 7.289 1.00 0.00 C ATOM 819 NZ LYS A 55 1.527 -8.011 6.634 1.00 0.00 N ATOM 0 H LYS A 55 7.175 -3.991 8.210 1.00 0.00 H new ATOM 0 HA LYS A 55 5.680 -6.046 9.734 1.00 0.00 H new ATOM 0 HB2 LYS A 55 5.121 -5.546 7.218 1.00 0.00 H new ATOM 0 HB3 LYS A 55 6.644 -6.347 6.882 1.00 0.00 H new ATOM 0 HG2 LYS A 55 5.865 -8.425 7.514 1.00 0.00 H new ATOM 0 HG3 LYS A 55 4.746 -7.776 8.697 1.00 0.00 H new ATOM 0 HD2 LYS A 55 4.225 -7.122 5.815 1.00 0.00 H new ATOM 0 HD3 LYS A 55 3.937 -8.774 6.326 1.00 0.00 H new ATOM 0 HE2 LYS A 55 2.674 -7.554 8.355 1.00 0.00 H new ATOM 0 HE3 LYS A 55 2.557 -6.247 7.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.639 -7.699 7.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.513 -7.774 5.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 1.626 -9.040 6.747 1.00 0.00 H new ATOM 833 N CYS A 56 8.635 -6.398 8.277 1.00 0.00 N ATOM 834 CA CYS A 56 9.950 -7.007 8.432 1.00 0.00 C ATOM 835 C CYS A 56 10.922 -6.039 9.103 1.00 0.00 C ATOM 836 O CYS A 56 12.010 -6.429 9.524 1.00 0.00 O ATOM 837 CB CYS A 56 10.500 -7.437 7.071 1.00 0.00 C ATOM 838 SG CYS A 56 10.331 -6.175 5.768 1.00 0.00 S ATOM 0 H CYS A 56 8.493 -5.923 7.386 1.00 0.00 H new ATOM 0 HA CYS A 56 9.843 -7.886 9.067 1.00 0.00 H new ATOM 0 HB2 CYS A 56 11.554 -7.691 7.181 1.00 0.00 H new ATOM 0 HB3 CYS A 56 9.985 -8.343 6.753 1.00 0.00 H new ATOM 0 HG CYS A 56 9.512 -6.602 4.853 1.00 0.00 H new ATOM 843 N ASN A 57 10.519 -4.776 9.198 1.00 0.00 N ATOM 844 CA ASN A 57 11.353 -3.753 9.817 1.00 0.00 C ATOM 845 C ASN A 57 12.652 -3.567 9.040 1.00 0.00 C ATOM 846 O ASN A 57 13.740 -3.571 9.618 1.00 0.00 O ATOM 847 CB ASN A 57 11.663 -4.126 11.268 1.00 0.00 C ATOM 848 CG ASN A 57 10.449 -4.004 12.169 1.00 0.00 C ATOM 849 OD1 ASN A 57 9.366 -4.489 11.839 1.00 0.00 O ATOM 850 ND2 ASN A 57 10.625 -3.353 13.313 1.00 0.00 N ATOM 0 H ASN A 57 9.620 -4.437 8.854 1.00 0.00 H new ATOM 0 HA ASN A 57 10.802 -2.813 9.801 1.00 0.00 H new ATOM 0 HB2 ASN A 57 12.038 -5.149 11.305 1.00 0.00 H new ATOM 0 HB3 ASN A 57 12.457 -3.481 11.644 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.845 -3.238 13.960 1.00 0.00 H new ATOM 0 HD22 ASN A 57 11.541 -2.968 13.545 1.00 0.00 H new ATOM 857 N ILE A 58 12.531 -3.402 7.727 1.00 0.00 N ATOM 858 CA ILE A 58 13.696 -3.213 6.870 1.00 0.00 C ATOM 859 C ILE A 58 13.677 -1.837 6.214 1.00 0.00 C ATOM 860 O ILE A 58 12.657 -1.408 5.673 1.00 0.00 O ATOM 861 CB ILE A 58 13.769 -4.291 5.774 1.00 0.00 C ATOM 862 CG1 ILE A 58 12.682 -4.057 4.723 1.00 0.00 C ATOM 863 CG2 ILE A 58 13.633 -5.678 6.384 1.00 0.00 C ATOM 864 CD1 ILE A 58 12.671 -5.094 3.622 1.00 0.00 C ATOM 0 H ILE A 58 11.638 -3.395 7.233 1.00 0.00 H new ATOM 0 HA ILE A 58 14.575 -3.297 7.509 1.00 0.00 H new ATOM 0 HB ILE A 58 14.741 -4.224 5.285 1.00 0.00 H new ATOM 0 HG12 ILE A 58 11.709 -4.050 5.214 1.00 0.00 H new ATOM 0 HG13 ILE A 58 12.822 -3.071 4.280 1.00 0.00 H new ATOM 0 HG21 ILE A 58 13.687 -6.429 5.596 1.00 0.00 H new ATOM 0 HG22 ILE A 58 14.440 -5.842 7.097 1.00 0.00 H new ATOM 0 HG23 ILE A 58 12.674 -5.758 6.896 1.00 0.00 H new ATOM 0 HD11 ILE A 58 11.875 -4.864 2.914 1.00 0.00 H new ATOM 0 HD12 ILE A 58 13.630 -5.086 3.105 1.00 0.00 H new ATOM 0 HD13 ILE A 58 12.500 -6.080 4.053 1.00 0.00 H new ATOM 876 N VAL A 59 14.813 -1.148 6.264 1.00 0.00 N ATOM 877 CA VAL A 59 14.929 0.179 5.671 1.00 0.00 C ATOM 878 C VAL A 59 14.776 0.120 4.155 1.00 0.00 C ATOM 879 O VAL A 59 15.764 0.080 3.422 1.00 0.00 O ATOM 880 CB VAL A 59 16.281 0.831 6.015 1.00 0.00 C ATOM 881 CG1 VAL A 59 17.429 -0.104 5.665 1.00 0.00 C ATOM 882 CG2 VAL A 59 16.429 2.163 5.294 1.00 0.00 C ATOM 0 H VAL A 59 15.666 -1.487 6.709 1.00 0.00 H new ATOM 0 HA VAL A 59 14.125 0.784 6.090 1.00 0.00 H new ATOM 0 HB VAL A 59 16.311 1.019 7.088 1.00 0.00 H new ATOM 0 HG11 VAL A 59 18.376 0.374 5.915 1.00 0.00 H new ATOM 0 HG12 VAL A 59 17.329 -1.030 6.231 1.00 0.00 H new ATOM 0 HG13 VAL A 59 17.405 -0.326 4.598 1.00 0.00 H new ATOM 0 HG21 VAL A 59 17.390 2.610 5.549 1.00 0.00 H new ATOM 0 HG22 VAL A 59 16.378 2.002 4.217 1.00 0.00 H new ATOM 0 HG23 VAL A 59 15.625 2.833 5.599 1.00 0.00 H new ATOM 892 N VAL A 60 13.531 0.115 3.691 1.00 0.00 N ATOM 893 CA VAL A 60 13.248 0.062 2.262 1.00 0.00 C ATOM 894 C VAL A 60 13.840 1.266 1.540 1.00 0.00 C ATOM 895 O VAL A 60 13.590 2.413 1.913 1.00 0.00 O ATOM 896 CB VAL A 60 11.732 0.009 1.992 1.00 0.00 C ATOM 897 CG1 VAL A 60 11.455 0.048 0.497 1.00 0.00 C ATOM 898 CG2 VAL A 60 11.122 -1.233 2.623 1.00 0.00 C ATOM 0 H VAL A 60 12.702 0.147 4.284 1.00 0.00 H new ATOM 0 HA VAL A 60 13.709 -0.849 1.881 1.00 0.00 H new ATOM 0 HB VAL A 60 11.268 0.885 2.447 1.00 0.00 H new ATOM 0 HG11 VAL A 60 10.379 0.010 0.325 1.00 0.00 H new ATOM 0 HG12 VAL A 60 11.857 0.970 0.076 1.00 0.00 H new ATOM 0 HG13 VAL A 60 11.930 -0.807 0.017 1.00 0.00 H new ATOM 0 HG21 VAL A 60 10.051 -1.254 2.422 1.00 0.00 H new ATOM 0 HG22 VAL A 60 11.588 -2.123 2.200 1.00 0.00 H new ATOM 0 HG23 VAL A 60 11.289 -1.213 3.700 1.00 0.00 H new