USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 392 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: B 106 GLN : amide:sc= 0.032 K(o=1.2,f=-1.3) USER MOD Set 1.2: B 110 TYR OH : rot -95:sc= 1.2 USER MOD Set 2.1: A 20 ASN : amide:sc= -2.24! K(o=-2.9!,f=-1) USER MOD Set 2.2: A 24 GLN : amide:sc= -0.659 K(o=-2.9,f=-1) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.883 K(o=-0.88,f=-0.0018) USER MOD Single : A 30 LYS NZ :NH3+ 172:sc=-0.00246 (180deg=-0.107) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 107 ASN : amide:sc= -0.96 K(o=-0.96,f=-0.083) USER MOD Single : B 111 LYS NZ :NH3+ 169:sc= -0.0152 (180deg=-0.15) USER MOD Single : B 112 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 115 GLN : amide:sc= -0.0407 K(o=-0.041,f=-3.2!) USER MOD Single : B 123 LYS NZ :NH3+ -134:sc= -0.361 (180deg=-1.15) USER MOD ----------------------------------------------------------------- ATOM 246 N LEU A 16 15.116 6.597 5.365 1.00 0.00 N ATOM 247 CA LEU A 16 14.451 6.614 4.066 1.00 0.00 C ATOM 248 C LEU A 16 13.414 5.503 3.976 1.00 0.00 C ATOM 249 O LEU A 16 12.309 5.708 3.470 1.00 0.00 O ATOM 250 CB LEU A 16 15.469 6.480 2.932 1.00 0.00 C ATOM 251 CG LEU A 16 14.919 6.713 1.522 1.00 0.00 C ATOM 252 CD1 LEU A 16 14.210 8.057 1.446 1.00 0.00 C ATOM 253 CD2 LEU A 16 16.048 6.644 0.511 1.00 0.00 C ATOM 0 HA LEU A 16 13.942 7.572 3.962 1.00 0.00 H new ATOM 0 HB2 LEU A 16 16.279 7.188 3.109 1.00 0.00 H new ATOM 0 HB3 LEU A 16 15.904 5.481 2.973 1.00 0.00 H new ATOM 0 HG LEU A 16 14.194 5.933 1.289 1.00 0.00 H new ATOM 0 HD11 LEU A 16 13.824 8.208 0.438 1.00 0.00 H new ATOM 0 HD12 LEU A 16 13.384 8.073 2.157 1.00 0.00 H new ATOM 0 HD13 LEU A 16 14.913 8.854 1.689 1.00 0.00 H new ATOM 0 HD21 LEU A 16 15.651 6.810 -0.490 1.00 0.00 H new ATOM 0 HD22 LEU A 16 16.788 7.411 0.740 1.00 0.00 H new ATOM 0 HD23 LEU A 16 16.517 5.661 0.556 1.00 0.00 H new ATOM 265 N VAL A 17 13.772 4.323 4.466 1.00 0.00 N ATOM 266 CA VAL A 17 12.831 3.209 4.500 1.00 0.00 C ATOM 267 C VAL A 17 11.684 3.554 5.436 1.00 0.00 C ATOM 268 O VAL A 17 10.529 3.259 5.158 1.00 0.00 O ATOM 269 CB VAL A 17 13.498 1.874 4.928 1.00 0.00 C ATOM 270 CG1 VAL A 17 14.930 1.828 4.436 1.00 0.00 C ATOM 271 CG2 VAL A 17 13.442 1.646 6.435 1.00 0.00 C ATOM 0 H VAL A 17 14.697 4.113 4.842 1.00 0.00 H new ATOM 0 HA VAL A 17 12.458 3.056 3.487 1.00 0.00 H new ATOM 0 HB VAL A 17 12.929 1.066 4.468 1.00 0.00 H new ATOM 0 HG11 VAL A 17 15.390 0.888 4.741 1.00 0.00 H new ATOM 0 HG12 VAL A 17 14.944 1.903 3.349 1.00 0.00 H new ATOM 0 HG13 VAL A 17 15.489 2.660 4.864 1.00 0.00 H new ATOM 0 HG21 VAL A 17 13.923 0.698 6.678 1.00 0.00 H new ATOM 0 HG22 VAL A 17 13.961 2.457 6.945 1.00 0.00 H new ATOM 0 HG23 VAL A 17 12.402 1.619 6.761 1.00 0.00 H new ATOM 281 N THR A 18 12.020 4.241 6.517 1.00 0.00 N ATOM 282 CA THR A 18 11.054 4.665 7.490 1.00 0.00 C ATOM 283 C THR A 18 10.057 5.642 6.872 1.00 0.00 C ATOM 284 O THR A 18 8.856 5.559 7.130 1.00 0.00 O ATOM 285 CB THR A 18 11.792 5.290 8.689 1.00 0.00 C ATOM 286 OG1 THR A 18 12.056 4.290 9.680 1.00 0.00 O ATOM 287 CG2 THR A 18 11.019 6.438 9.288 1.00 0.00 C ATOM 0 H THR A 18 12.978 4.516 6.735 1.00 0.00 H new ATOM 0 HA THR A 18 10.482 3.805 7.839 1.00 0.00 H new ATOM 0 HB THR A 18 12.738 5.691 8.325 1.00 0.00 H new ATOM 0 HG1 THR A 18 12.527 4.696 10.437 1.00 0.00 H new ATOM 0 HG21 THR A 18 11.574 6.850 10.131 1.00 0.00 H new ATOM 0 HG22 THR A 18 10.875 7.212 8.534 1.00 0.00 H new ATOM 0 HG23 THR A 18 10.048 6.082 9.633 1.00 0.00 H new ATOM 295 N GLU A 19 10.556 6.533 6.020 1.00 0.00 N ATOM 296 CA GLU A 19 9.711 7.519 5.365 1.00 0.00 C ATOM 297 C GLU A 19 8.597 6.853 4.573 1.00 0.00 C ATOM 298 O GLU A 19 7.456 7.306 4.612 1.00 0.00 O ATOM 299 CB GLU A 19 10.534 8.431 4.454 1.00 0.00 C ATOM 300 CG GLU A 19 11.459 9.361 5.224 1.00 0.00 C ATOM 301 CD GLU A 19 12.121 10.403 4.346 1.00 0.00 C ATOM 302 OE1 GLU A 19 13.305 10.232 3.985 1.00 0.00 O ATOM 303 OE2 GLU A 19 11.467 11.414 4.028 1.00 0.00 O ATOM 0 H GLU A 19 11.543 6.590 5.769 1.00 0.00 H new ATOM 0 HA GLU A 19 9.258 8.129 6.147 1.00 0.00 H new ATOM 0 HB2 GLU A 19 11.127 7.818 3.775 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.859 9.026 3.839 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.890 9.863 6.007 1.00 0.00 H new ATOM 0 HG3 GLU A 19 12.229 8.769 5.719 1.00 0.00 H new ATOM 310 N ASN A 20 8.912 5.764 3.877 1.00 0.00 N ATOM 311 CA ASN A 20 7.906 5.103 3.057 1.00 0.00 C ATOM 312 C ASN A 20 7.033 4.169 3.897 1.00 0.00 C ATOM 313 O ASN A 20 5.880 3.933 3.547 1.00 0.00 O ATOM 314 CB ASN A 20 8.517 4.362 1.854 1.00 0.00 C ATOM 315 CG ASN A 20 9.247 3.086 2.212 1.00 0.00 C ATOM 316 OD1 ASN A 20 8.637 2.027 2.352 1.00 0.00 O ATOM 317 ND2 ASN A 20 10.563 3.162 2.309 1.00 0.00 N ATOM 0 H ASN A 20 9.835 5.330 3.864 1.00 0.00 H new ATOM 0 HA ASN A 20 7.270 5.889 2.650 1.00 0.00 H new ATOM 0 HB2 ASN A 20 7.722 4.125 1.146 1.00 0.00 H new ATOM 0 HB3 ASN A 20 9.209 5.032 1.344 1.00 0.00 H new ATOM 0 HD21 ASN A 20 11.109 2.323 2.506 1.00 0.00 H new ATOM 0 HD22 ASN A 20 11.032 4.059 2.186 1.00 0.00 H new ATOM 324 N GLU A 21 7.568 3.657 5.007 1.00 0.00 N ATOM 325 CA GLU A 21 6.781 2.837 5.933 1.00 0.00 C ATOM 326 C GLU A 21 5.596 3.624 6.475 1.00 0.00 C ATOM 327 O GLU A 21 4.469 3.131 6.519 1.00 0.00 O ATOM 328 CB GLU A 21 7.647 2.388 7.108 1.00 0.00 C ATOM 329 CG GLU A 21 8.803 1.506 6.704 1.00 0.00 C ATOM 330 CD GLU A 21 8.504 0.032 6.870 1.00 0.00 C ATOM 331 OE1 GLU A 21 8.121 -0.622 5.878 1.00 0.00 O ATOM 332 OE2 GLU A 21 8.656 -0.484 7.998 1.00 0.00 O ATOM 0 H GLU A 21 8.539 3.794 5.287 1.00 0.00 H new ATOM 0 HA GLU A 21 6.419 1.968 5.384 1.00 0.00 H new ATOM 0 HB2 GLU A 21 8.034 3.269 7.620 1.00 0.00 H new ATOM 0 HB3 GLU A 21 7.024 1.851 7.823 1.00 0.00 H new ATOM 0 HG2 GLU A 21 9.059 1.705 5.663 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.677 1.764 7.302 1.00 0.00 H new ATOM 339 N GLN A 22 5.873 4.852 6.884 1.00 0.00 N ATOM 340 CA GLN A 22 4.863 5.710 7.496 1.00 0.00 C ATOM 341 C GLN A 22 3.678 5.933 6.568 1.00 0.00 C ATOM 342 O GLN A 22 2.550 5.543 6.870 1.00 0.00 O ATOM 343 CB GLN A 22 5.450 7.075 7.852 1.00 0.00 C ATOM 344 CG GLN A 22 6.734 7.015 8.666 1.00 0.00 C ATOM 345 CD GLN A 22 7.301 8.392 8.944 1.00 0.00 C ATOM 346 OE1 GLN A 22 7.111 9.325 8.159 1.00 0.00 O ATOM 347 NE2 GLN A 22 8.004 8.532 10.056 1.00 0.00 N ATOM 0 H GLN A 22 6.795 5.282 6.804 1.00 0.00 H new ATOM 0 HA GLN A 22 4.526 5.198 8.397 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.644 7.625 6.931 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.706 7.642 8.411 1.00 0.00 H new ATOM 0 HG2 GLN A 22 6.540 6.507 9.610 1.00 0.00 H new ATOM 0 HG3 GLN A 22 7.474 6.421 8.130 1.00 0.00 H new ATOM 0 HE21 GLN A 22 8.138 7.735 10.679 1.00 0.00 H new ATOM 0 HE22 GLN A 22 8.412 9.437 10.291 1.00 0.00 H new ATOM 356 N LEU A 23 3.944 6.551 5.428 1.00 0.00 N ATOM 357 CA LEU A 23 2.880 7.051 4.582 1.00 0.00 C ATOM 358 C LEU A 23 2.228 5.955 3.744 1.00 0.00 C ATOM 359 O LEU A 23 1.110 6.136 3.274 1.00 0.00 O ATOM 360 CB LEU A 23 3.376 8.221 3.722 1.00 0.00 C ATOM 361 CG LEU A 23 4.075 7.884 2.405 1.00 0.00 C ATOM 362 CD1 LEU A 23 4.527 9.163 1.723 1.00 0.00 C ATOM 363 CD2 LEU A 23 5.259 6.970 2.622 1.00 0.00 C ATOM 0 H LEU A 23 4.885 6.716 5.071 1.00 0.00 H new ATOM 0 HA LEU A 23 2.094 7.426 5.237 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.521 8.858 3.495 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.064 8.814 4.325 1.00 0.00 H new ATOM 0 HG LEU A 23 3.361 7.360 1.769 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.025 8.919 0.785 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.661 9.793 1.521 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.220 9.697 2.373 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.731 6.752 1.664 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.979 7.458 3.279 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.922 6.040 3.080 1.00 0.00 H new ATOM 375 N GLN A 24 2.892 4.812 3.578 1.00 0.00 N ATOM 376 CA GLN A 24 2.263 3.693 2.885 1.00 0.00 C ATOM 377 C GLN A 24 1.109 3.165 3.729 1.00 0.00 C ATOM 378 O GLN A 24 0.119 2.644 3.215 1.00 0.00 O ATOM 379 CB GLN A 24 3.266 2.574 2.586 1.00 0.00 C ATOM 380 CG GLN A 24 3.714 1.791 3.809 1.00 0.00 C ATOM 381 CD GLN A 24 4.756 0.737 3.484 1.00 0.00 C ATOM 382 OE1 GLN A 24 4.811 -0.314 4.119 1.00 0.00 O ATOM 383 NE2 GLN A 24 5.608 1.020 2.511 1.00 0.00 N ATOM 0 H GLN A 24 3.842 4.639 3.906 1.00 0.00 H new ATOM 0 HA GLN A 24 1.885 4.049 1.927 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.819 1.883 1.871 1.00 0.00 H new ATOM 0 HB3 GLN A 24 4.143 3.007 2.105 1.00 0.00 H new ATOM 0 HG2 GLN A 24 4.121 2.482 4.548 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.848 1.311 4.264 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.531 1.903 2.006 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.342 0.355 2.266 1.00 0.00 H new ATOM 392 N ARG A 25 1.246 3.336 5.035 1.00 0.00 N ATOM 393 CA ARG A 25 0.215 2.988 5.984 1.00 0.00 C ATOM 394 C ARG A 25 -0.901 4.025 5.927 1.00 0.00 C ATOM 395 O ARG A 25 -2.082 3.695 5.998 1.00 0.00 O ATOM 396 CB ARG A 25 0.852 2.933 7.371 1.00 0.00 C ATOM 397 CG ARG A 25 -0.022 3.460 8.486 1.00 0.00 C ATOM 398 CD ARG A 25 0.832 3.963 9.638 1.00 0.00 C ATOM 399 NE ARG A 25 1.858 2.989 10.018 1.00 0.00 N ATOM 400 CZ ARG A 25 3.087 3.312 10.423 1.00 0.00 C ATOM 401 NH1 ARG A 25 3.442 4.586 10.548 1.00 0.00 N ATOM 402 NH2 ARG A 25 3.961 2.355 10.708 1.00 0.00 N ATOM 0 H ARG A 25 2.086 3.724 5.464 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.223 2.017 5.750 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.118 1.900 7.593 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.780 3.505 7.353 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.651 4.268 8.112 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.689 2.672 8.837 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.308 4.902 9.355 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.196 4.175 10.497 1.00 0.00 H new ATOM 0 HE ARG A 25 1.617 1.999 9.970 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.773 5.325 10.334 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.384 4.825 10.858 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.692 1.375 10.617 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.902 2.599 11.018 1.00 0.00 H new ATOM 416 N LEU A 26 -0.503 5.280 5.771 1.00 0.00 N ATOM 417 CA LEU A 26 -1.439 6.391 5.665 1.00 0.00 C ATOM 418 C LEU A 26 -2.276 6.255 4.399 1.00 0.00 C ATOM 419 O LEU A 26 -3.420 6.712 4.337 1.00 0.00 O ATOM 420 CB LEU A 26 -0.656 7.704 5.679 1.00 0.00 C ATOM 421 CG LEU A 26 0.193 7.895 6.944 1.00 0.00 C ATOM 422 CD1 LEU A 26 1.076 9.126 6.846 1.00 0.00 C ATOM 423 CD2 LEU A 26 -0.697 7.978 8.175 1.00 0.00 C ATOM 0 H LEU A 26 0.477 5.557 5.714 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.124 6.383 6.513 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.005 7.740 4.805 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.355 8.536 5.590 1.00 0.00 H new ATOM 0 HG LEU A 26 0.845 7.026 7.037 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.661 9.227 7.760 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.748 9.025 5.994 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.453 10.011 6.714 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.079 8.113 9.062 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.378 8.823 8.075 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.272 7.057 8.271 1.00 0.00 H new ATOM 435 N ILE A 27 -1.690 5.617 3.397 1.00 0.00 N ATOM 436 CA ILE A 27 -2.408 5.245 2.190 1.00 0.00 C ATOM 437 C ILE A 27 -3.449 4.188 2.511 1.00 0.00 C ATOM 438 O ILE A 27 -4.626 4.347 2.199 1.00 0.00 O ATOM 439 CB ILE A 27 -1.446 4.678 1.132 1.00 0.00 C ATOM 440 CG1 ILE A 27 -0.421 5.728 0.739 1.00 0.00 C ATOM 441 CG2 ILE A 27 -2.202 4.188 -0.097 1.00 0.00 C ATOM 442 CD1 ILE A 27 0.652 5.182 -0.162 1.00 0.00 C ATOM 0 H ILE A 27 -0.707 5.344 3.398 1.00 0.00 H new ATOM 0 HA ILE A 27 -2.889 6.141 1.797 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.929 3.824 1.569 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.926 6.553 0.237 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.039 6.136 1.639 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.494 3.793 -0.826 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.899 3.402 0.194 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -2.754 5.017 -0.539 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.357 5.975 -0.411 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.179 4.375 0.347 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.199 4.799 -1.076 1.00 0.00 H new ATOM 454 N THR A 28 -2.992 3.119 3.156 1.00 0.00 N ATOM 455 CA THR A 28 -3.841 1.985 3.506 1.00 0.00 C ATOM 456 C THR A 28 -5.099 2.434 4.264 1.00 0.00 C ATOM 457 O THR A 28 -6.176 1.864 4.076 1.00 0.00 O ATOM 458 CB THR A 28 -3.036 0.939 4.327 1.00 0.00 C ATOM 459 OG1 THR A 28 -3.133 -0.349 3.706 1.00 0.00 O ATOM 460 CG2 THR A 28 -3.504 0.841 5.775 1.00 0.00 C ATOM 0 H THR A 28 -2.021 3.014 3.451 1.00 0.00 H new ATOM 0 HA THR A 28 -4.173 1.515 2.580 1.00 0.00 H new ATOM 0 HB THR A 28 -1.999 1.276 4.341 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.622 -1.003 4.227 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.907 0.096 6.301 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.386 1.809 6.262 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.554 0.548 5.799 1.00 0.00 H new ATOM 468 N GLN A 29 -4.959 3.468 5.090 1.00 0.00 N ATOM 469 CA GLN A 29 -6.082 4.004 5.853 1.00 0.00 C ATOM 470 C GLN A 29 -7.125 4.596 4.920 1.00 0.00 C ATOM 471 O GLN A 29 -8.295 4.220 4.943 1.00 0.00 O ATOM 472 CB GLN A 29 -5.606 5.100 6.805 1.00 0.00 C ATOM 473 CG GLN A 29 -4.442 4.693 7.684 1.00 0.00 C ATOM 474 CD GLN A 29 -4.777 3.565 8.641 1.00 0.00 C ATOM 475 OE1 GLN A 29 -3.915 2.762 8.993 1.00 0.00 O ATOM 476 NE2 GLN A 29 -6.026 3.500 9.080 1.00 0.00 N ATOM 0 H GLN A 29 -4.075 3.952 5.248 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.519 3.184 6.422 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -5.318 5.974 6.221 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.439 5.402 7.440 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -3.608 4.388 7.052 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -4.108 5.558 8.256 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -6.714 4.185 8.765 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -6.300 2.765 9.733 1.00 0.00 H new ATOM 485 N LYS A 30 -6.683 5.537 4.111 1.00 0.00 N ATOM 486 CA LYS A 30 -7.568 6.231 3.189 1.00 0.00 C ATOM 487 C LYS A 30 -8.117 5.287 2.117 1.00 0.00 C ATOM 488 O LYS A 30 -9.303 5.329 1.803 1.00 0.00 O ATOM 489 CB LYS A 30 -6.832 7.411 2.557 1.00 0.00 C ATOM 490 CG LYS A 30 -6.391 8.449 3.579 1.00 0.00 C ATOM 491 CD LYS A 30 -5.616 9.589 2.938 1.00 0.00 C ATOM 492 CE LYS A 30 -5.315 10.690 3.944 1.00 0.00 C ATOM 493 NZ LYS A 30 -4.511 10.198 5.094 1.00 0.00 N ATOM 0 H LYS A 30 -5.711 5.842 4.071 1.00 0.00 H new ATOM 0 HA LYS A 30 -8.423 6.607 3.750 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -5.958 7.042 2.020 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -7.481 7.886 1.821 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.267 8.849 4.090 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -5.771 7.970 4.337 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.683 9.208 2.523 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -6.190 10.000 2.108 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -4.777 11.497 3.446 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -6.252 11.110 4.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.216 11.004 5.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.085 9.545 5.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.669 9.700 4.741 1.00 0.00 H new ATOM 507 N GLU A 31 -7.258 4.424 1.582 1.00 0.00 N ATOM 508 CA GLU A 31 -7.654 3.479 0.540 1.00 0.00 C ATOM 509 C GLU A 31 -8.810 2.576 0.968 1.00 0.00 C ATOM 510 O GLU A 31 -9.739 2.364 0.192 1.00 0.00 O ATOM 511 CB GLU A 31 -6.461 2.627 0.107 1.00 0.00 C ATOM 512 CG GLU A 31 -5.531 3.334 -0.865 1.00 0.00 C ATOM 513 CD GLU A 31 -6.135 3.500 -2.249 1.00 0.00 C ATOM 514 OE1 GLU A 31 -5.385 3.396 -3.243 1.00 0.00 O ATOM 515 OE2 GLU A 31 -7.360 3.712 -2.355 1.00 0.00 O ATOM 0 H GLU A 31 -6.277 4.359 1.854 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.004 4.075 -0.303 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.895 2.334 0.991 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.828 1.711 -0.355 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -5.275 4.316 -0.466 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -4.601 2.770 -0.945 1.00 0.00 H new ATOM 522 N GLU A 32 -8.767 2.049 2.191 1.00 0.00 N ATOM 523 CA GLU A 32 -9.831 1.159 2.657 1.00 0.00 C ATOM 524 C GLU A 32 -11.132 1.929 2.862 1.00 0.00 C ATOM 525 O GLU A 32 -12.221 1.377 2.702 1.00 0.00 O ATOM 526 CB GLU A 32 -9.448 0.435 3.953 1.00 0.00 C ATOM 527 CG GLU A 32 -9.089 1.363 5.098 1.00 0.00 C ATOM 528 CD GLU A 32 -9.220 0.705 6.452 1.00 0.00 C ATOM 529 OE1 GLU A 32 -8.496 -0.278 6.718 1.00 0.00 O ATOM 530 OE2 GLU A 32 -10.044 1.175 7.265 1.00 0.00 O ATOM 0 H GLU A 32 -8.022 2.218 2.867 1.00 0.00 H new ATOM 0 HA GLU A 32 -9.977 0.407 1.881 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -10.279 -0.200 4.261 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -8.602 -0.222 3.753 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -8.065 1.713 4.968 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -9.733 2.241 5.063 1.00 0.00 H new ATOM 537 N LYS A 33 -11.014 3.203 3.198 1.00 0.00 N ATOM 538 CA LYS A 33 -12.180 4.040 3.415 1.00 0.00 C ATOM 539 C LYS A 33 -12.780 4.447 2.071 1.00 0.00 C ATOM 540 O LYS A 33 -13.998 4.415 1.880 1.00 0.00 O ATOM 541 CB LYS A 33 -11.791 5.268 4.241 1.00 0.00 C ATOM 542 CG LYS A 33 -12.973 6.072 4.755 1.00 0.00 C ATOM 543 CD LYS A 33 -12.522 7.177 5.696 1.00 0.00 C ATOM 544 CE LYS A 33 -13.695 8.006 6.191 1.00 0.00 C ATOM 545 NZ LYS A 33 -13.267 9.038 7.170 1.00 0.00 N ATOM 0 H LYS A 33 -10.121 3.680 3.326 1.00 0.00 H new ATOM 0 HA LYS A 33 -12.934 3.482 3.970 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -11.189 4.945 5.090 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -11.162 5.917 3.632 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -13.514 6.506 3.914 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -13.667 5.411 5.273 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -12.000 6.740 6.547 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -11.810 7.824 5.183 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -14.182 8.489 5.344 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -14.434 7.351 6.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -14.095 9.583 7.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -12.825 8.576 7.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -12.581 9.678 6.722 1.00 0.00 H new ATOM 559 N ILE A 34 -11.912 4.802 1.132 1.00 0.00 N ATOM 560 CA ILE A 34 -12.337 5.127 -0.223 1.00 0.00 C ATOM 561 C ILE A 34 -12.846 3.880 -0.933 1.00 0.00 C ATOM 562 O ILE A 34 -13.704 3.968 -1.799 1.00 0.00 O ATOM 563 CB ILE A 34 -11.187 5.764 -1.036 1.00 0.00 C ATOM 564 CG1 ILE A 34 -10.799 7.095 -0.414 1.00 0.00 C ATOM 565 CG2 ILE A 34 -11.594 5.961 -2.487 1.00 0.00 C ATOM 566 CD1 ILE A 34 -9.390 7.532 -0.751 1.00 0.00 C ATOM 0 H ILE A 34 -10.906 4.872 1.285 1.00 0.00 H new ATOM 0 HA ILE A 34 -13.146 5.854 -0.151 1.00 0.00 H new ATOM 0 HB ILE A 34 -10.330 5.091 -1.014 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -11.498 7.861 -0.749 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -10.899 7.024 0.669 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -10.768 6.411 -3.039 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -11.843 4.996 -2.929 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -12.463 6.618 -2.535 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -9.182 8.490 -0.274 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -8.682 6.786 -0.391 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -9.290 7.636 -1.831 1.00 0.00 H new ATOM 578 N ARG A 35 -12.313 2.724 -0.552 1.00 0.00 N ATOM 579 CA ARG A 35 -12.751 1.449 -1.068 1.00 0.00 C ATOM 580 C ARG A 35 -14.259 1.287 -0.927 1.00 0.00 C ATOM 581 O ARG A 35 -14.935 0.822 -1.841 1.00 0.00 O ATOM 582 CB ARG A 35 -12.047 0.349 -0.295 1.00 0.00 C ATOM 583 CG ARG A 35 -11.841 -0.889 -1.112 1.00 0.00 C ATOM 584 CD ARG A 35 -11.285 -2.030 -0.282 1.00 0.00 C ATOM 585 NE ARG A 35 -11.179 -3.267 -1.054 1.00 0.00 N ATOM 586 CZ ARG A 35 -10.961 -4.463 -0.514 1.00 0.00 C ATOM 587 NH1 ARG A 35 -10.784 -4.577 0.798 1.00 0.00 N ATOM 588 NH2 ARG A 35 -10.910 -5.542 -1.286 1.00 0.00 N ATOM 0 H ARG A 35 -11.558 2.654 0.130 1.00 0.00 H new ATOM 0 HA ARG A 35 -12.505 1.391 -2.128 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -11.081 0.715 0.052 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -12.631 0.102 0.591 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -12.789 -1.192 -1.557 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -11.159 -0.672 -1.934 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -10.302 -1.755 0.100 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -11.927 -2.196 0.583 1.00 0.00 H new ATOM 0 HE ARG A 35 -11.278 -3.210 -2.068 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -10.815 -3.748 1.391 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -10.617 -5.494 1.212 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -11.038 -5.454 -2.294 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -10.743 -6.459 -0.871 1.00 0.00 H new ATOM 602 N VAL A 36 -14.773 1.693 0.222 1.00 0.00 N ATOM 603 CA VAL A 36 -16.202 1.638 0.488 1.00 0.00 C ATOM 604 C VAL A 36 -16.948 2.544 -0.488 1.00 0.00 C ATOM 605 O VAL A 36 -18.041 2.224 -0.957 1.00 0.00 O ATOM 606 CB VAL A 36 -16.503 2.069 1.935 1.00 0.00 C ATOM 607 CG1 VAL A 36 -17.944 1.756 2.302 1.00 0.00 C ATOM 608 CG2 VAL A 36 -15.535 1.394 2.896 1.00 0.00 C ATOM 0 H VAL A 36 -14.218 2.067 0.991 1.00 0.00 H new ATOM 0 HA VAL A 36 -16.538 0.610 0.355 1.00 0.00 H new ATOM 0 HB VAL A 36 -16.368 3.148 2.013 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -18.134 2.069 3.329 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -18.615 2.290 1.629 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -18.118 0.684 2.211 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -15.758 1.707 3.916 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -15.639 0.312 2.817 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -14.514 1.679 2.644 1.00 0.00 H new ATOM 1223 N VAL B 103 13.917 3.344 -2.594 1.00 0.00 N ATOM 1224 CA VAL B 103 13.350 3.646 -1.291 1.00 0.00 C ATOM 1225 C VAL B 103 12.837 5.087 -1.248 1.00 0.00 C ATOM 1226 O VAL B 103 11.753 5.355 -0.725 1.00 0.00 O ATOM 1227 CB VAL B 103 14.379 3.414 -0.164 1.00 0.00 C ATOM 1228 CG1 VAL B 103 13.692 3.349 1.182 1.00 0.00 C ATOM 1229 CG2 VAL B 103 15.173 2.141 -0.402 1.00 0.00 C ATOM 0 HA VAL B 103 12.512 2.968 -1.130 1.00 0.00 H new ATOM 0 HB VAL B 103 15.069 4.257 -0.168 1.00 0.00 H new ATOM 0 HG11 VAL B 103 14.435 3.185 1.962 1.00 0.00 H new ATOM 0 HG12 VAL B 103 13.170 4.287 1.370 1.00 0.00 H new ATOM 0 HG13 VAL B 103 12.975 2.528 1.185 1.00 0.00 H new ATOM 0 HG21 VAL B 103 15.890 2.003 0.407 1.00 0.00 H new ATOM 0 HG22 VAL B 103 14.494 1.289 -0.434 1.00 0.00 H new ATOM 0 HG23 VAL B 103 15.706 2.216 -1.350 1.00 0.00 H new ATOM 1239 N GLU B 104 13.605 6.013 -1.815 1.00 0.00 N ATOM 1240 CA GLU B 104 13.180 7.408 -1.877 1.00 0.00 C ATOM 1241 C GLU B 104 12.045 7.623 -2.878 1.00 0.00 C ATOM 1242 O GLU B 104 11.162 8.440 -2.629 1.00 0.00 O ATOM 1243 CB GLU B 104 14.345 8.356 -2.173 1.00 0.00 C ATOM 1244 CG GLU B 104 15.324 7.839 -3.199 1.00 0.00 C ATOM 1245 CD GLU B 104 16.308 8.897 -3.646 1.00 0.00 C ATOM 1246 OE1 GLU B 104 17.483 8.843 -3.231 1.00 0.00 O ATOM 1247 OE2 GLU B 104 15.905 9.801 -4.406 1.00 0.00 O ATOM 0 H GLU B 104 14.516 5.826 -2.234 1.00 0.00 H new ATOM 0 HA GLU B 104 12.799 7.649 -0.885 1.00 0.00 H new ATOM 0 HB2 GLU B 104 13.944 9.308 -2.519 1.00 0.00 H new ATOM 0 HB3 GLU B 104 14.881 8.554 -1.245 1.00 0.00 H new ATOM 0 HG2 GLU B 104 15.870 6.993 -2.781 1.00 0.00 H new ATOM 0 HG3 GLU B 104 14.776 7.468 -4.065 1.00 0.00 H new ATOM 1254 N VAL B 105 12.043 6.905 -4.002 1.00 0.00 N ATOM 1255 CA VAL B 105 10.911 7.003 -4.920 1.00 0.00 C ATOM 1256 C VAL B 105 9.669 6.407 -4.276 1.00 0.00 C ATOM 1257 O VAL B 105 8.582 6.927 -4.455 1.00 0.00 O ATOM 1258 CB VAL B 105 11.173 6.377 -6.319 1.00 0.00 C ATOM 1259 CG1 VAL B 105 11.985 5.109 -6.233 1.00 0.00 C ATOM 1260 CG2 VAL B 105 9.880 6.088 -7.050 1.00 0.00 C ATOM 0 H VAL B 105 12.787 6.270 -4.291 1.00 0.00 H new ATOM 0 HA VAL B 105 10.755 8.065 -5.108 1.00 0.00 H new ATOM 0 HB VAL B 105 11.744 7.119 -6.877 1.00 0.00 H new ATOM 0 HG11 VAL B 105 12.142 4.709 -7.235 1.00 0.00 H new ATOM 0 HG12 VAL B 105 12.949 5.325 -5.773 1.00 0.00 H new ATOM 0 HG13 VAL B 105 11.451 4.375 -5.629 1.00 0.00 H new ATOM 0 HG21 VAL B 105 10.102 5.651 -8.024 1.00 0.00 H new ATOM 0 HG22 VAL B 105 9.281 5.389 -6.467 1.00 0.00 H new ATOM 0 HG23 VAL B 105 9.324 7.016 -7.187 1.00 0.00 H new ATOM 1270 N GLN B 106 9.832 5.351 -3.488 1.00 0.00 N ATOM 1271 CA GLN B 106 8.707 4.809 -2.732 1.00 0.00 C ATOM 1272 C GLN B 106 8.151 5.873 -1.788 1.00 0.00 C ATOM 1273 O GLN B 106 6.940 6.015 -1.648 1.00 0.00 O ATOM 1274 CB GLN B 106 9.109 3.549 -1.957 1.00 0.00 C ATOM 1275 CG GLN B 106 9.350 2.342 -2.849 1.00 0.00 C ATOM 1276 CD GLN B 106 8.155 1.996 -3.720 1.00 0.00 C ATOM 1277 OE1 GLN B 106 7.303 1.198 -3.340 1.00 0.00 O ATOM 1278 NE2 GLN B 106 8.081 2.601 -4.895 1.00 0.00 N ATOM 0 H GLN B 106 10.716 4.859 -3.356 1.00 0.00 H new ATOM 0 HA GLN B 106 7.928 4.522 -3.438 1.00 0.00 H new ATOM 0 HB2 GLN B 106 10.014 3.756 -1.386 1.00 0.00 H new ATOM 0 HB3 GLN B 106 8.326 3.309 -1.237 1.00 0.00 H new ATOM 0 HG2 GLN B 106 10.213 2.536 -3.487 1.00 0.00 H new ATOM 0 HG3 GLN B 106 9.600 1.482 -2.227 1.00 0.00 H new ATOM 0 HE21 GLN B 106 8.808 3.258 -5.177 1.00 0.00 H new ATOM 0 HE22 GLN B 106 7.297 2.410 -5.519 1.00 0.00 H new ATOM 1287 N ASN B 107 9.049 6.636 -1.167 1.00 0.00 N ATOM 1288 CA ASN B 107 8.655 7.766 -0.325 1.00 0.00 C ATOM 1289 C ASN B 107 7.844 8.784 -1.139 1.00 0.00 C ATOM 1290 O ASN B 107 6.801 9.258 -0.693 1.00 0.00 O ATOM 1291 CB ASN B 107 9.898 8.435 0.274 1.00 0.00 C ATOM 1292 CG ASN B 107 9.572 9.659 1.113 1.00 0.00 C ATOM 1293 OD1 ASN B 107 10.322 10.636 1.113 1.00 0.00 O ATOM 1294 ND2 ASN B 107 8.471 9.615 1.851 1.00 0.00 N ATOM 0 H ASN B 107 10.057 6.492 -1.231 1.00 0.00 H new ATOM 0 HA ASN B 107 8.029 7.395 0.486 1.00 0.00 H new ATOM 0 HB2 ASN B 107 10.431 7.711 0.890 1.00 0.00 H new ATOM 0 HB3 ASN B 107 10.572 8.724 -0.533 1.00 0.00 H new ATOM 0 HD21 ASN B 107 8.222 10.407 2.444 1.00 0.00 H new ATOM 0 HD22 ASN B 107 7.873 8.789 1.826 1.00 0.00 H new ATOM 1301 N ARG B 108 8.324 9.091 -2.343 1.00 0.00 N ATOM 1302 CA ARG B 108 7.656 10.043 -3.232 1.00 0.00 C ATOM 1303 C ARG B 108 6.305 9.506 -3.705 1.00 0.00 C ATOM 1304 O ARG B 108 5.272 10.157 -3.562 1.00 0.00 O ATOM 1305 CB ARG B 108 8.512 10.313 -4.467 1.00 0.00 C ATOM 1306 CG ARG B 108 9.935 10.766 -4.184 1.00 0.00 C ATOM 1307 CD ARG B 108 10.656 11.081 -5.484 1.00 0.00 C ATOM 1308 NE ARG B 108 12.109 10.938 -5.384 1.00 0.00 N ATOM 1309 CZ ARG B 108 12.912 10.879 -6.450 1.00 0.00 C ATOM 1310 NH1 ARG B 108 12.404 11.013 -7.670 1.00 0.00 N ATOM 1311 NH2 ARG B 108 14.217 10.686 -6.302 1.00 0.00 N ATOM 0 H ARG B 108 9.180 8.691 -2.728 1.00 0.00 H new ATOM 0 HA ARG B 108 7.508 10.961 -2.663 1.00 0.00 H new ATOM 0 HB2 ARG B 108 8.550 9.405 -5.068 1.00 0.00 H new ATOM 0 HB3 ARG B 108 8.019 11.075 -5.071 1.00 0.00 H new ATOM 0 HG2 ARG B 108 9.923 11.648 -3.544 1.00 0.00 H new ATOM 0 HG3 ARG B 108 10.471 9.987 -3.642 1.00 0.00 H new ATOM 0 HD2 ARG B 108 10.285 10.420 -6.268 1.00 0.00 H new ATOM 0 HD3 ARG B 108 10.417 12.100 -5.787 1.00 0.00 H new ATOM 0 HE ARG B 108 12.529 10.881 -4.456 1.00 0.00 H new ATOM 0 HH11 ARG B 108 11.402 11.161 -7.792 1.00 0.00 H new ATOM 0 HH12 ARG B 108 13.016 10.968 -8.485 1.00 0.00 H new ATOM 0 HH21 ARG B 108 14.614 10.581 -5.368 1.00 0.00 H new ATOM 0 HH22 ARG B 108 14.822 10.642 -7.122 1.00 0.00 H new ATOM 1325 N VAL B 109 6.347 8.318 -4.291 1.00 0.00 N ATOM 1326 CA VAL B 109 5.176 7.673 -4.880 1.00 0.00 C ATOM 1327 C VAL B 109 4.039 7.545 -3.882 1.00 0.00 C ATOM 1328 O VAL B 109 2.900 7.892 -4.179 1.00 0.00 O ATOM 1329 CB VAL B 109 5.533 6.272 -5.415 1.00 0.00 C ATOM 1330 CG1 VAL B 109 4.293 5.528 -5.897 1.00 0.00 C ATOM 1331 CG2 VAL B 109 6.560 6.384 -6.529 1.00 0.00 C ATOM 0 H VAL B 109 7.202 7.767 -4.373 1.00 0.00 H new ATOM 0 HA VAL B 109 4.848 8.309 -5.702 1.00 0.00 H new ATOM 0 HB VAL B 109 5.963 5.696 -4.596 1.00 0.00 H new ATOM 0 HG11 VAL B 109 4.580 4.544 -6.268 1.00 0.00 H new ATOM 0 HG12 VAL B 109 3.593 5.414 -5.070 1.00 0.00 H new ATOM 0 HG13 VAL B 109 3.818 6.093 -6.699 1.00 0.00 H new ATOM 0 HG21 VAL B 109 6.805 5.389 -6.900 1.00 0.00 H new ATOM 0 HG22 VAL B 109 6.151 6.983 -7.342 1.00 0.00 H new ATOM 0 HG23 VAL B 109 7.462 6.861 -6.146 1.00 0.00 H new ATOM 1341 N TYR B 110 4.351 7.052 -2.701 1.00 0.00 N ATOM 1342 CA TYR B 110 3.333 6.867 -1.679 1.00 0.00 C ATOM 1343 C TYR B 110 2.728 8.206 -1.261 1.00 0.00 C ATOM 1344 O TYR B 110 1.580 8.268 -0.820 1.00 0.00 O ATOM 1345 CB TYR B 110 3.905 6.130 -0.470 1.00 0.00 C ATOM 1346 CG TYR B 110 4.282 4.690 -0.744 1.00 0.00 C ATOM 1347 CD1 TYR B 110 5.273 4.067 0.000 1.00 0.00 C ATOM 1348 CD2 TYR B 110 3.654 3.955 -1.745 1.00 0.00 C ATOM 1349 CE1 TYR B 110 5.629 2.755 -0.242 1.00 0.00 C ATOM 1350 CE2 TYR B 110 4.004 2.643 -1.991 1.00 0.00 C ATOM 1351 CZ TYR B 110 4.991 2.049 -1.237 1.00 0.00 C ATOM 1352 OH TYR B 110 5.346 0.743 -1.481 1.00 0.00 O ATOM 0 H TYR B 110 5.292 6.773 -2.423 1.00 0.00 H new ATOM 0 HA TYR B 110 2.537 6.256 -2.104 1.00 0.00 H new ATOM 0 HB2 TYR B 110 4.787 6.664 -0.117 1.00 0.00 H new ATOM 0 HB3 TYR B 110 3.173 6.155 0.337 1.00 0.00 H new ATOM 0 HD1 TYR B 110 5.775 4.618 0.782 1.00 0.00 H new ATOM 0 HD2 TYR B 110 2.880 4.419 -2.339 1.00 0.00 H new ATOM 0 HE1 TYR B 110 6.404 2.285 0.346 1.00 0.00 H new ATOM 0 HE2 TYR B 110 3.506 2.085 -2.771 1.00 0.00 H new ATOM 0 HH TYR B 110 6.005 0.713 -2.206 1.00 0.00 H new ATOM 1362 N LYS B 111 3.490 9.278 -1.425 1.00 0.00 N ATOM 1363 CA LYS B 111 2.989 10.611 -1.136 1.00 0.00 C ATOM 1364 C LYS B 111 1.968 11.025 -2.189 1.00 0.00 C ATOM 1365 O LYS B 111 0.963 11.659 -1.871 1.00 0.00 O ATOM 1366 CB LYS B 111 4.137 11.622 -1.082 1.00 0.00 C ATOM 1367 CG LYS B 111 3.685 13.038 -0.766 1.00 0.00 C ATOM 1368 CD LYS B 111 4.852 14.012 -0.762 1.00 0.00 C ATOM 1369 CE LYS B 111 4.384 15.433 -0.490 1.00 0.00 C ATOM 1370 NZ LYS B 111 3.755 15.570 0.851 1.00 0.00 N ATOM 0 H LYS B 111 4.454 9.250 -1.756 1.00 0.00 H new ATOM 0 HA LYS B 111 2.504 10.594 -0.160 1.00 0.00 H new ATOM 0 HB2 LYS B 111 4.857 11.302 -0.328 1.00 0.00 H new ATOM 0 HB3 LYS B 111 4.657 11.621 -2.040 1.00 0.00 H new ATOM 0 HG2 LYS B 111 2.947 13.357 -1.502 1.00 0.00 H new ATOM 0 HG3 LYS B 111 3.193 13.055 0.207 1.00 0.00 H new ATOM 0 HD2 LYS B 111 5.575 13.713 -0.003 1.00 0.00 H new ATOM 0 HD3 LYS B 111 5.364 13.973 -1.723 1.00 0.00 H new ATOM 0 HE2 LYS B 111 5.232 16.113 -0.563 1.00 0.00 H new ATOM 0 HE3 LYS B 111 3.669 15.732 -1.257 1.00 0.00 H new ATOM 0 HZ1 LYS B 111 3.621 16.578 1.070 1.00 0.00 H new ATOM 0 HZ2 LYS B 111 2.833 15.090 0.852 1.00 0.00 H new ATOM 0 HZ3 LYS B 111 4.371 15.138 1.569 1.00 0.00 H new ATOM 1384 N LYS B 112 2.216 10.629 -3.437 1.00 0.00 N ATOM 1385 CA LYS B 112 1.334 10.958 -4.541 1.00 0.00 C ATOM 1386 C LYS B 112 -0.006 10.249 -4.352 1.00 0.00 C ATOM 1387 O LYS B 112 -1.064 10.778 -4.698 1.00 0.00 O ATOM 1388 CB LYS B 112 2.004 10.542 -5.851 1.00 0.00 C ATOM 1389 CG LYS B 112 1.444 9.269 -6.430 1.00 0.00 C ATOM 1390 CD LYS B 112 2.402 8.596 -7.396 1.00 0.00 C ATOM 1391 CE LYS B 112 2.831 9.521 -8.522 1.00 0.00 C ATOM 1392 NZ LYS B 112 3.520 8.780 -9.609 1.00 0.00 N ATOM 0 H LYS B 112 3.030 10.075 -3.704 1.00 0.00 H new ATOM 0 HA LYS B 112 1.146 12.031 -4.572 1.00 0.00 H new ATOM 0 HB2 LYS B 112 1.891 11.345 -6.580 1.00 0.00 H new ATOM 0 HB3 LYS B 112 3.073 10.415 -5.680 1.00 0.00 H new ATOM 0 HG2 LYS B 112 1.207 8.579 -5.620 1.00 0.00 H new ATOM 0 HG3 LYS B 112 0.509 9.489 -6.945 1.00 0.00 H new ATOM 0 HD2 LYS B 112 3.284 8.256 -6.852 1.00 0.00 H new ATOM 0 HD3 LYS B 112 1.927 7.710 -7.818 1.00 0.00 H new ATOM 0 HE2 LYS B 112 1.957 10.031 -8.927 1.00 0.00 H new ATOM 0 HE3 LYS B 112 3.495 10.290 -8.128 1.00 0.00 H new ATOM 0 HZ1 LYS B 112 3.798 9.444 -10.360 1.00 0.00 H new ATOM 0 HZ2 LYS B 112 4.368 8.314 -9.228 1.00 0.00 H new ATOM 0 HZ3 LYS B 112 2.877 8.063 -10.002 1.00 0.00 H new ATOM 1406 N GLU B 113 0.065 9.053 -3.778 1.00 0.00 N ATOM 1407 CA GLU B 113 -1.118 8.266 -3.462 1.00 0.00 C ATOM 1408 C GLU B 113 -2.013 9.027 -2.497 1.00 0.00 C ATOM 1409 O GLU B 113 -3.205 9.188 -2.737 1.00 0.00 O ATOM 1410 CB GLU B 113 -0.700 6.935 -2.837 1.00 0.00 C ATOM 1411 CG GLU B 113 0.168 6.081 -3.745 1.00 0.00 C ATOM 1412 CD GLU B 113 -0.642 5.218 -4.688 1.00 0.00 C ATOM 1413 OE1 GLU B 113 -0.560 5.426 -5.913 1.00 0.00 O ATOM 1414 OE2 GLU B 113 -1.366 4.319 -4.206 1.00 0.00 O ATOM 0 H GLU B 113 0.943 8.604 -3.520 1.00 0.00 H new ATOM 0 HA GLU B 113 -1.672 8.076 -4.382 1.00 0.00 H new ATOM 0 HB2 GLU B 113 -0.159 7.132 -1.912 1.00 0.00 H new ATOM 0 HB3 GLU B 113 -1.594 6.372 -2.569 1.00 0.00 H new ATOM 0 HG2 GLU B 113 0.825 6.728 -4.326 1.00 0.00 H new ATOM 0 HG3 GLU B 113 0.807 5.443 -3.134 1.00 0.00 H new ATOM 1421 N ILE B 114 -1.418 9.511 -1.414 1.00 0.00 N ATOM 1422 CA ILE B 114 -2.145 10.245 -0.391 1.00 0.00 C ATOM 1423 C ILE B 114 -2.788 11.515 -0.945 1.00 0.00 C ATOM 1424 O ILE B 114 -3.869 11.905 -0.511 1.00 0.00 O ATOM 1425 CB ILE B 114 -1.207 10.590 0.778 1.00 0.00 C ATOM 1426 CG1 ILE B 114 -0.663 9.296 1.374 1.00 0.00 C ATOM 1427 CG2 ILE B 114 -1.922 11.421 1.837 1.00 0.00 C ATOM 1428 CD1 ILE B 114 0.347 9.507 2.471 1.00 0.00 C ATOM 0 H ILE B 114 -0.422 9.405 -1.222 1.00 0.00 H new ATOM 0 HA ILE B 114 -2.949 9.602 -0.034 1.00 0.00 H new ATOM 0 HB ILE B 114 -0.380 11.194 0.405 1.00 0.00 H new ATOM 0 HG12 ILE B 114 -1.494 8.711 1.767 1.00 0.00 H new ATOM 0 HG13 ILE B 114 -0.205 8.706 0.580 1.00 0.00 H new ATOM 0 HG21 ILE B 114 -1.231 11.648 2.649 1.00 0.00 H new ATOM 0 HG22 ILE B 114 -2.276 12.351 1.392 1.00 0.00 H new ATOM 0 HG23 ILE B 114 -2.770 10.860 2.228 1.00 0.00 H new ATOM 0 HD11 ILE B 114 0.687 8.541 2.844 1.00 0.00 H new ATOM 0 HD12 ILE B 114 1.198 10.064 2.080 1.00 0.00 H new ATOM 0 HD13 ILE B 114 -0.112 10.069 3.285 1.00 0.00 H new ATOM 1440 N GLN B 115 -2.139 12.144 -1.915 1.00 0.00 N ATOM 1441 CA GLN B 115 -2.673 13.355 -2.526 1.00 0.00 C ATOM 1442 C GLN B 115 -3.910 13.029 -3.350 1.00 0.00 C ATOM 1443 O GLN B 115 -4.905 13.756 -3.318 1.00 0.00 O ATOM 1444 CB GLN B 115 -1.617 14.013 -3.402 1.00 0.00 C ATOM 1445 CG GLN B 115 -0.301 14.211 -2.683 1.00 0.00 C ATOM 1446 CD GLN B 115 0.690 15.030 -3.483 1.00 0.00 C ATOM 1447 OE1 GLN B 115 1.479 14.490 -4.256 1.00 0.00 O ATOM 1448 NE2 GLN B 115 0.662 16.339 -3.296 1.00 0.00 N ATOM 0 H GLN B 115 -1.244 11.837 -2.296 1.00 0.00 H new ATOM 0 HA GLN B 115 -2.954 14.050 -1.734 1.00 0.00 H new ATOM 0 HB2 GLN B 115 -1.453 13.400 -4.288 1.00 0.00 H new ATOM 0 HB3 GLN B 115 -1.987 14.979 -3.746 1.00 0.00 H new ATOM 0 HG2 GLN B 115 -0.485 14.704 -1.728 1.00 0.00 H new ATOM 0 HG3 GLN B 115 0.136 13.237 -2.460 1.00 0.00 H new ATOM 0 HE21 GLN B 115 -0.009 16.747 -2.645 1.00 0.00 H new ATOM 0 HE22 GLN B 115 1.311 16.941 -3.803 1.00 0.00 H new ATOM 1457 N ALA B 116 -3.832 11.931 -4.088 1.00 0.00 N ATOM 1458 CA ALA B 116 -4.976 11.433 -4.842 1.00 0.00 C ATOM 1459 C ALA B 116 -6.082 11.000 -3.888 1.00 0.00 C ATOM 1460 O ALA B 116 -7.250 11.341 -4.066 1.00 0.00 O ATOM 1461 CB ALA B 116 -4.557 10.273 -5.728 1.00 0.00 C ATOM 0 H ALA B 116 -2.988 11.366 -4.182 1.00 0.00 H new ATOM 0 HA ALA B 116 -5.355 12.234 -5.477 1.00 0.00 H new ATOM 0 HB1 ALA B 116 -5.421 9.911 -6.286 1.00 0.00 H new ATOM 0 HB2 ALA B 116 -3.789 10.607 -6.426 1.00 0.00 H new ATOM 0 HB3 ALA B 116 -4.160 9.468 -5.110 1.00 0.00 H new ATOM 1467 N LEU B 117 -5.682 10.258 -2.863 1.00 0.00 N ATOM 1468 CA LEU B 117 -6.584 9.818 -1.805 1.00 0.00 C ATOM 1469 C LEU B 117 -7.285 11.006 -1.165 1.00 0.00 C ATOM 1470 O LEU B 117 -8.453 10.932 -0.814 1.00 0.00 O ATOM 1471 CB LEU B 117 -5.798 9.056 -0.733 1.00 0.00 C ATOM 1472 CG LEU B 117 -5.650 7.539 -0.924 1.00 0.00 C ATOM 1473 CD1 LEU B 117 -5.701 7.141 -2.388 1.00 0.00 C ATOM 1474 CD2 LEU B 117 -4.342 7.070 -0.312 1.00 0.00 C ATOM 0 H LEU B 117 -4.719 9.943 -2.741 1.00 0.00 H new ATOM 0 HA LEU B 117 -7.334 9.163 -2.247 1.00 0.00 H new ATOM 0 HB2 LEU B 117 -4.799 9.489 -0.673 1.00 0.00 H new ATOM 0 HB3 LEU B 117 -6.280 9.231 0.229 1.00 0.00 H new ATOM 0 HG LEU B 117 -6.491 7.060 -0.422 1.00 0.00 H new ATOM 0 HD11 LEU B 117 -5.592 6.060 -2.475 1.00 0.00 H new ATOM 0 HD12 LEU B 117 -6.657 7.445 -2.815 1.00 0.00 H new ATOM 0 HD13 LEU B 117 -4.890 7.632 -2.927 1.00 0.00 H new ATOM 0 HD21 LEU B 117 -4.241 5.993 -0.450 1.00 0.00 H new ATOM 0 HD22 LEU B 117 -3.510 7.578 -0.799 1.00 0.00 H new ATOM 0 HD23 LEU B 117 -4.335 7.302 0.753 1.00 0.00 H new ATOM 1486 N ASP B 118 -6.554 12.102 -1.026 1.00 0.00 N ATOM 1487 CA ASP B 118 -7.074 13.310 -0.391 1.00 0.00 C ATOM 1488 C ASP B 118 -8.235 13.898 -1.185 1.00 0.00 C ATOM 1489 O ASP B 118 -9.187 14.430 -0.612 1.00 0.00 O ATOM 1490 CB ASP B 118 -5.961 14.343 -0.239 1.00 0.00 C ATOM 1491 CG ASP B 118 -6.472 15.684 0.241 1.00 0.00 C ATOM 1492 OD1 ASP B 118 -6.643 15.859 1.467 1.00 0.00 O ATOM 1493 OD2 ASP B 118 -6.693 16.576 -0.604 1.00 0.00 O ATOM 0 H ASP B 118 -5.589 12.182 -1.347 1.00 0.00 H new ATOM 0 HA ASP B 118 -7.447 13.038 0.596 1.00 0.00 H new ATOM 0 HB2 ASP B 118 -5.217 13.969 0.464 1.00 0.00 H new ATOM 0 HB3 ASP B 118 -5.457 14.472 -1.197 1.00 0.00 H new ATOM 1498 N ALA B 119 -8.161 13.795 -2.503 1.00 0.00 N ATOM 1499 CA ALA B 119 -9.248 14.238 -3.357 1.00 0.00 C ATOM 1500 C ALA B 119 -10.470 13.361 -3.116 1.00 0.00 C ATOM 1501 O ALA B 119 -11.605 13.846 -3.014 1.00 0.00 O ATOM 1502 CB ALA B 119 -8.830 14.199 -4.819 1.00 0.00 C ATOM 0 H ALA B 119 -7.360 13.409 -3.002 1.00 0.00 H new ATOM 0 HA ALA B 119 -9.500 15.270 -3.113 1.00 0.00 H new ATOM 0 HB1 ALA B 119 -9.658 14.535 -5.443 1.00 0.00 H new ATOM 0 HB2 ALA B 119 -7.973 14.855 -4.970 1.00 0.00 H new ATOM 0 HB3 ALA B 119 -8.559 13.179 -5.093 1.00 0.00 H new ATOM 1508 N GLU B 120 -10.220 12.068 -3.001 1.00 0.00 N ATOM 1509 CA GLU B 120 -11.249 11.110 -2.660 1.00 0.00 C ATOM 1510 C GLU B 120 -11.782 11.349 -1.247 1.00 0.00 C ATOM 1511 O GLU B 120 -12.924 11.021 -0.951 1.00 0.00 O ATOM 1512 CB GLU B 120 -10.707 9.693 -2.779 1.00 0.00 C ATOM 1513 CG GLU B 120 -10.849 9.061 -4.154 1.00 0.00 C ATOM 1514 CD GLU B 120 -10.149 9.826 -5.260 1.00 0.00 C ATOM 1515 OE1 GLU B 120 -10.681 10.868 -5.695 1.00 0.00 O ATOM 1516 OE2 GLU B 120 -9.088 9.363 -5.727 1.00 0.00 O ATOM 0 H GLU B 120 -9.297 11.656 -3.142 1.00 0.00 H new ATOM 0 HA GLU B 120 -12.074 11.239 -3.360 1.00 0.00 H new ATOM 0 HB2 GLU B 120 -9.651 9.700 -2.507 1.00 0.00 H new ATOM 0 HB3 GLU B 120 -11.219 9.063 -2.052 1.00 0.00 H new ATOM 0 HG2 GLU B 120 -10.451 8.047 -4.119 1.00 0.00 H new ATOM 0 HG3 GLU B 120 -11.908 8.979 -4.397 1.00 0.00 H new ATOM 1523 N ILE B 121 -10.955 11.896 -0.365 1.00 0.00 N ATOM 1524 CA ILE B 121 -11.412 12.262 0.974 1.00 0.00 C ATOM 1525 C ILE B 121 -12.632 13.174 0.888 1.00 0.00 C ATOM 1526 O ILE B 121 -13.550 13.073 1.699 1.00 0.00 O ATOM 1527 CB ILE B 121 -10.289 12.926 1.822 1.00 0.00 C ATOM 1528 CG1 ILE B 121 -9.711 11.925 2.825 1.00 0.00 C ATOM 1529 CG2 ILE B 121 -10.786 14.167 2.555 1.00 0.00 C ATOM 1530 CD1 ILE B 121 -9.028 10.737 2.188 1.00 0.00 C ATOM 0 H ILE B 121 -9.972 12.096 -0.548 1.00 0.00 H new ATOM 0 HA ILE B 121 -11.692 11.340 1.483 1.00 0.00 H new ATOM 0 HB ILE B 121 -9.506 13.238 1.131 1.00 0.00 H new ATOM 0 HG12 ILE B 121 -8.996 12.441 3.466 1.00 0.00 H new ATOM 0 HG13 ILE B 121 -10.515 11.567 3.468 1.00 0.00 H new ATOM 0 HG21 ILE B 121 -9.970 14.599 3.134 1.00 0.00 H new ATOM 0 HG22 ILE B 121 -11.143 14.899 1.831 1.00 0.00 H new ATOM 0 HG23 ILE B 121 -11.601 13.892 3.225 1.00 0.00 H new ATOM 0 HD11 ILE B 121 -8.646 10.076 2.966 1.00 0.00 H new ATOM 0 HD12 ILE B 121 -9.743 10.194 1.570 1.00 0.00 H new ATOM 0 HD13 ILE B 121 -8.201 11.082 1.568 1.00 0.00 H new ATOM 1542 N ARG B 122 -12.658 14.034 -0.123 1.00 0.00 N ATOM 1543 CA ARG B 122 -13.799 14.910 -0.336 1.00 0.00 C ATOM 1544 C ARG B 122 -15.050 14.091 -0.644 1.00 0.00 C ATOM 1545 O ARG B 122 -16.133 14.400 -0.150 1.00 0.00 O ATOM 1546 CB ARG B 122 -13.514 15.903 -1.460 1.00 0.00 C ATOM 1547 CG ARG B 122 -14.634 16.905 -1.690 1.00 0.00 C ATOM 1548 CD ARG B 122 -14.130 18.121 -2.443 1.00 0.00 C ATOM 1549 NE ARG B 122 -13.072 18.800 -1.699 1.00 0.00 N ATOM 1550 CZ ARG B 122 -12.129 19.553 -2.252 1.00 0.00 C ATOM 1551 NH1 ARG B 122 -12.116 19.759 -3.565 1.00 0.00 N ATOM 1552 NH2 ARG B 122 -11.196 20.106 -1.490 1.00 0.00 N ATOM 0 H ARG B 122 -11.906 14.142 -0.804 1.00 0.00 H new ATOM 0 HA ARG B 122 -13.975 15.475 0.579 1.00 0.00 H new ATOM 0 HB2 ARG B 122 -12.596 16.444 -1.230 1.00 0.00 H new ATOM 0 HB3 ARG B 122 -13.337 15.352 -2.383 1.00 0.00 H new ATOM 0 HG2 ARG B 122 -15.439 16.433 -2.253 1.00 0.00 H new ATOM 0 HG3 ARG B 122 -15.053 17.214 -0.732 1.00 0.00 H new ATOM 0 HD2 ARG B 122 -13.754 17.817 -3.420 1.00 0.00 H new ATOM 0 HD3 ARG B 122 -14.955 18.811 -2.619 1.00 0.00 H new ATOM 0 HE ARG B 122 -13.057 18.688 -0.685 1.00 0.00 H new ATOM 0 HH11 ARG B 122 -12.834 19.337 -4.155 1.00 0.00 H new ATOM 0 HH12 ARG B 122 -11.388 20.339 -3.983 1.00 0.00 H new ATOM 0 HH21 ARG B 122 -11.204 19.952 -0.482 1.00 0.00 H new ATOM 0 HH22 ARG B 122 -10.470 20.685 -1.912 1.00 0.00 H new ATOM 1566 N LYS B 123 -14.891 13.036 -1.446 1.00 0.00 N ATOM 1567 CA LYS B 123 -16.002 12.122 -1.733 1.00 0.00 C ATOM 1568 C LYS B 123 -16.510 11.509 -0.429 1.00 0.00 C ATOM 1569 O LYS B 123 -17.710 11.323 -0.230 1.00 0.00 O ATOM 1570 CB LYS B 123 -15.564 11.002 -2.697 1.00 0.00 C ATOM 1571 CG LYS B 123 -15.199 9.691 -2.005 1.00 0.00 C ATOM 1572 CD LYS B 123 -14.390 8.760 -2.884 1.00 0.00 C ATOM 1573 CE LYS B 123 -14.980 8.652 -4.269 1.00 0.00 C ATOM 1574 NZ LYS B 123 -16.433 8.363 -4.256 1.00 0.00 N ATOM 0 H LYS B 123 -14.013 12.794 -1.905 1.00 0.00 H new ATOM 0 HA LYS B 123 -16.800 12.690 -2.210 1.00 0.00 H new ATOM 0 HB2 LYS B 123 -16.369 10.814 -3.407 1.00 0.00 H new ATOM 0 HB3 LYS B 123 -14.705 11.348 -3.273 1.00 0.00 H new ATOM 0 HG2 LYS B 123 -14.632 9.910 -1.100 1.00 0.00 H new ATOM 0 HG3 LYS B 123 -16.113 9.185 -1.694 1.00 0.00 H new ATOM 0 HD2 LYS B 123 -13.364 9.123 -2.952 1.00 0.00 H new ATOM 0 HD3 LYS B 123 -14.349 7.771 -2.427 1.00 0.00 H new ATOM 0 HE2 LYS B 123 -14.805 9.584 -4.807 1.00 0.00 H new ATOM 0 HE3 LYS B 123 -14.463 7.865 -4.818 1.00 0.00 H new ATOM 0 HZ1 LYS B 123 -16.643 7.607 -4.939 1.00 0.00 H new ATOM 0 HZ2 LYS B 123 -16.718 8.058 -3.303 1.00 0.00 H new ATOM 0 HZ3 LYS B 123 -16.960 9.221 -4.517 1.00 0.00 H new ATOM 1588 N LEU B 124 -15.568 11.196 0.452 1.00 0.00 N ATOM 1589 CA LEU B 124 -15.875 10.617 1.739 1.00 0.00 C ATOM 1590 C LEU B 124 -16.624 11.607 2.602 1.00 0.00 C ATOM 1591 O LEU B 124 -17.614 11.253 3.228 1.00 0.00 O ATOM 1592 CB LEU B 124 -14.586 10.183 2.431 1.00 0.00 C ATOM 1593 CG LEU B 124 -13.849 9.027 1.757 1.00 0.00 C ATOM 1594 CD1 LEU B 124 -12.501 8.795 2.418 1.00 0.00 C ATOM 1595 CD2 LEU B 124 -14.691 7.771 1.821 1.00 0.00 C ATOM 0 H LEU B 124 -14.572 11.339 0.287 1.00 0.00 H new ATOM 0 HA LEU B 124 -16.511 9.744 1.588 1.00 0.00 H new ATOM 0 HB2 LEU B 124 -13.914 11.040 2.485 1.00 0.00 H new ATOM 0 HB3 LEU B 124 -14.820 9.896 3.456 1.00 0.00 H new ATOM 0 HG LEU B 124 -13.677 9.284 0.712 1.00 0.00 H new ATOM 0 HD11 LEU B 124 -11.991 7.968 1.924 1.00 0.00 H new ATOM 0 HD12 LEU B 124 -11.895 9.697 2.334 1.00 0.00 H new ATOM 0 HD13 LEU B 124 -12.649 8.554 3.471 1.00 0.00 H new ATOM 0 HD21 LEU B 124 -14.159 6.951 1.338 1.00 0.00 H new ATOM 0 HD22 LEU B 124 -14.884 7.515 2.863 1.00 0.00 H new ATOM 0 HD23 LEU B 124 -15.638 7.941 1.308 1.00 0.00 H new