USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=7 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= -0.27 K(o=0.27,f=-0.32) USER MOD Set 1.2: B 110 TYR OH : rot 118:sc= 0.542 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -3.12! C(o=-3.1!,f=-4.1!) USER MOD Single : A 22 GLN : amide:sc= -0.773 K(o=-0.77,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.112 K(o=-0.11,f=-1.1) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.236 K(o=-0.24,f=-1.4) USER MOD Single : A 30 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0179) USER MOD Single : A 33 LYS NZ :NH3+ 146:sc= 1.54 (180deg=0.968) USER MOD Single : B 107 ASN : amide:sc= -2.72! K(o=-2.7!,f=-1.3) USER MOD Single : B 111 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 112 LYS NZ :NH3+ 170:sc=-0.00372 (180deg=-0.127) USER MOD Single : B 115 GLN : amide:sc= 0 X(o=0,f=-0.061) USER MOD Single : B 123 LYS NZ :NH3+ -139:sc= 1.09 (180deg=0.129) USER MOD ----------------------------------------------------------------- ATOM 246 N LEU A 16 14.841 6.911 5.308 1.00 0.00 N ATOM 247 CA LEU A 16 14.140 6.841 4.026 1.00 0.00 C ATOM 248 C LEU A 16 13.153 5.682 4.026 1.00 0.00 C ATOM 249 O LEU A 16 12.004 5.837 3.614 1.00 0.00 O ATOM 250 CB LEU A 16 15.133 6.685 2.869 1.00 0.00 C ATOM 251 CG LEU A 16 14.559 6.885 1.461 1.00 0.00 C ATOM 252 CD1 LEU A 16 13.821 8.212 1.368 1.00 0.00 C ATOM 253 CD2 LEU A 16 15.677 6.833 0.439 1.00 0.00 C ATOM 0 HA LEU A 16 13.593 7.773 3.887 1.00 0.00 H new ATOM 0 HB2 LEU A 16 15.945 7.398 3.014 1.00 0.00 H new ATOM 0 HB3 LEU A 16 15.571 5.688 2.924 1.00 0.00 H new ATOM 0 HG LEU A 16 13.849 6.084 1.254 1.00 0.00 H new ATOM 0 HD11 LEU A 16 13.421 8.336 0.362 1.00 0.00 H new ATOM 0 HD12 LEU A 16 13.003 8.224 2.088 1.00 0.00 H new ATOM 0 HD13 LEU A 16 14.510 9.028 1.588 1.00 0.00 H new ATOM 0 HD21 LEU A 16 15.264 6.976 -0.560 1.00 0.00 H new ATOM 0 HD22 LEU A 16 16.399 7.622 0.649 1.00 0.00 H new ATOM 0 HD23 LEU A 16 16.173 5.864 0.491 1.00 0.00 H new ATOM 265 N VAL A 17 13.604 4.523 4.501 1.00 0.00 N ATOM 266 CA VAL A 17 12.728 3.359 4.614 1.00 0.00 C ATOM 267 C VAL A 17 11.603 3.673 5.587 1.00 0.00 C ATOM 268 O VAL A 17 10.472 3.228 5.418 1.00 0.00 O ATOM 269 CB VAL A 17 13.481 2.080 5.078 1.00 0.00 C ATOM 270 CG1 VAL A 17 14.919 2.115 4.617 1.00 0.00 C ATOM 271 CG2 VAL A 17 13.395 1.874 6.588 1.00 0.00 C ATOM 0 H VAL A 17 14.563 4.365 4.811 1.00 0.00 H new ATOM 0 HA VAL A 17 12.331 3.151 3.620 1.00 0.00 H new ATOM 0 HB VAL A 17 12.987 1.226 4.615 1.00 0.00 H new ATOM 0 HG11 VAL A 17 15.430 1.212 4.951 1.00 0.00 H new ATOM 0 HG12 VAL A 17 14.951 2.169 3.529 1.00 0.00 H new ATOM 0 HG13 VAL A 17 15.415 2.989 5.038 1.00 0.00 H new ATOM 0 HG21 VAL A 17 13.936 0.968 6.863 1.00 0.00 H new ATOM 0 HG22 VAL A 17 13.837 2.730 7.098 1.00 0.00 H new ATOM 0 HG23 VAL A 17 12.350 1.776 6.883 1.00 0.00 H new ATOM 281 N THR A 18 11.929 4.479 6.588 1.00 0.00 N ATOM 282 CA THR A 18 10.982 4.903 7.569 1.00 0.00 C ATOM 283 C THR A 18 9.906 5.763 6.917 1.00 0.00 C ATOM 284 O THR A 18 8.719 5.474 7.045 1.00 0.00 O ATOM 285 CB THR A 18 11.720 5.657 8.688 1.00 0.00 C ATOM 286 OG1 THR A 18 12.280 4.723 9.619 1.00 0.00 O ATOM 287 CG2 THR A 18 10.810 6.622 9.399 1.00 0.00 C ATOM 0 H THR A 18 12.868 4.851 6.729 1.00 0.00 H new ATOM 0 HA THR A 18 10.484 4.040 8.010 1.00 0.00 H new ATOM 0 HB THR A 18 12.522 6.236 8.231 1.00 0.00 H new ATOM 0 HG1 THR A 18 12.750 5.210 10.328 1.00 0.00 H new ATOM 0 HG21 THR A 18 11.366 7.136 10.183 1.00 0.00 H new ATOM 0 HG22 THR A 18 10.427 7.353 8.687 1.00 0.00 H new ATOM 0 HG23 THR A 18 9.977 6.077 9.843 1.00 0.00 H new ATOM 295 N GLU A 19 10.329 6.790 6.178 1.00 0.00 N ATOM 296 CA GLU A 19 9.400 7.627 5.428 1.00 0.00 C ATOM 297 C GLU A 19 8.527 6.759 4.549 1.00 0.00 C ATOM 298 O GLU A 19 7.313 6.922 4.504 1.00 0.00 O ATOM 299 CB GLU A 19 10.160 8.626 4.547 1.00 0.00 C ATOM 300 CG GLU A 19 11.035 9.584 5.339 1.00 0.00 C ATOM 301 CD GLU A 19 11.730 10.609 4.466 1.00 0.00 C ATOM 302 OE1 GLU A 19 11.215 11.742 4.355 1.00 0.00 O ATOM 303 OE2 GLU A 19 12.798 10.296 3.901 1.00 0.00 O ATOM 0 H GLU A 19 11.308 7.059 6.085 1.00 0.00 H new ATOM 0 HA GLU A 19 8.784 8.177 6.139 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.782 8.076 3.841 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.443 9.201 3.960 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.423 10.100 6.079 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.785 9.014 5.888 1.00 0.00 H new ATOM 310 N ASN A 20 9.180 5.818 3.894 1.00 0.00 N ATOM 311 CA ASN A 20 8.548 4.920 2.946 1.00 0.00 C ATOM 312 C ASN A 20 7.451 4.078 3.597 1.00 0.00 C ATOM 313 O ASN A 20 6.355 3.988 3.072 1.00 0.00 O ATOM 314 CB ASN A 20 9.634 4.038 2.329 1.00 0.00 C ATOM 315 CG ASN A 20 9.142 3.137 1.218 1.00 0.00 C ATOM 316 OD1 ASN A 20 8.081 3.353 0.637 1.00 0.00 O ATOM 317 ND2 ASN A 20 9.946 2.134 0.896 1.00 0.00 N ATOM 0 H ASN A 20 10.180 5.653 4.007 1.00 0.00 H new ATOM 0 HA ASN A 20 8.056 5.505 2.169 1.00 0.00 H new ATOM 0 HB2 ASN A 20 10.427 4.676 1.940 1.00 0.00 H new ATOM 0 HB3 ASN A 20 10.075 3.422 3.113 1.00 0.00 H new ATOM 0 HD21 ASN A 20 9.693 1.502 0.137 1.00 0.00 H new ATOM 0 HD22 ASN A 20 10.817 1.994 1.408 1.00 0.00 H new ATOM 324 N GLU A 21 7.733 3.464 4.735 1.00 0.00 N ATOM 325 CA GLU A 21 6.745 2.624 5.398 1.00 0.00 C ATOM 326 C GLU A 21 5.629 3.433 6.059 1.00 0.00 C ATOM 327 O GLU A 21 4.465 3.031 6.021 1.00 0.00 O ATOM 328 CB GLU A 21 7.442 1.767 6.439 1.00 0.00 C ATOM 329 CG GLU A 21 8.530 0.908 5.844 1.00 0.00 C ATOM 330 CD GLU A 21 7.993 -0.365 5.220 1.00 0.00 C ATOM 331 OE1 GLU A 21 7.956 -0.459 3.977 1.00 0.00 O ATOM 332 OE2 GLU A 21 7.600 -1.282 5.973 1.00 0.00 O ATOM 0 H GLU A 21 8.630 3.529 5.217 1.00 0.00 H new ATOM 0 HA GLU A 21 6.276 2.002 4.636 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.871 2.411 7.207 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.708 1.129 6.931 1.00 0.00 H new ATOM 0 HG2 GLU A 21 9.067 1.481 5.088 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.251 0.652 6.621 1.00 0.00 H new ATOM 339 N GLN A 22 5.982 4.561 6.675 1.00 0.00 N ATOM 340 CA GLN A 22 5.000 5.369 7.411 1.00 0.00 C ATOM 341 C GLN A 22 3.821 5.746 6.532 1.00 0.00 C ATOM 342 O GLN A 22 2.667 5.441 6.846 1.00 0.00 O ATOM 343 CB GLN A 22 5.604 6.669 7.945 1.00 0.00 C ATOM 344 CG GLN A 22 6.773 6.486 8.894 1.00 0.00 C ATOM 345 CD GLN A 22 7.199 7.788 9.539 1.00 0.00 C ATOM 346 OE1 GLN A 22 6.728 8.146 10.617 1.00 0.00 O ATOM 347 NE2 GLN A 22 8.082 8.515 8.873 1.00 0.00 N ATOM 0 H GLN A 22 6.930 4.936 6.682 1.00 0.00 H new ATOM 0 HA GLN A 22 4.674 4.745 8.243 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.932 7.275 7.100 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.824 7.232 8.457 1.00 0.00 H new ATOM 0 HG2 GLN A 22 6.500 5.771 9.670 1.00 0.00 H new ATOM 0 HG3 GLN A 22 7.616 6.060 8.350 1.00 0.00 H new ATOM 0 HE21 GLN A 22 8.448 8.182 7.981 1.00 0.00 H new ATOM 0 HE22 GLN A 22 8.396 9.409 9.251 1.00 0.00 H new ATOM 356 N LEU A 23 4.120 6.401 5.424 1.00 0.00 N ATOM 357 CA LEU A 23 3.088 7.018 4.617 1.00 0.00 C ATOM 358 C LEU A 23 2.293 5.976 3.829 1.00 0.00 C ATOM 359 O LEU A 23 1.173 6.245 3.401 1.00 0.00 O ATOM 360 CB LEU A 23 3.698 8.113 3.730 1.00 0.00 C ATOM 361 CG LEU A 23 4.261 7.711 2.371 1.00 0.00 C ATOM 362 CD1 LEU A 23 4.922 8.912 1.725 1.00 0.00 C ATOM 363 CD2 LEU A 23 5.250 6.573 2.475 1.00 0.00 C ATOM 0 H LEU A 23 5.068 6.518 5.065 1.00 0.00 H new ATOM 0 HA LEU A 23 2.365 7.501 5.274 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.932 8.870 3.562 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.499 8.590 4.294 1.00 0.00 H new ATOM 0 HG LEU A 23 3.431 7.362 1.757 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.325 8.627 0.753 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.186 9.705 1.594 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.731 9.269 2.363 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.623 6.323 1.482 1.00 0.00 H new ATOM 0 HD22 LEU A 23 6.083 6.872 3.111 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.758 5.702 2.908 1.00 0.00 H new ATOM 375 N GLN A 24 2.865 4.781 3.671 1.00 0.00 N ATOM 376 CA GLN A 24 2.127 3.632 3.140 1.00 0.00 C ATOM 377 C GLN A 24 0.843 3.423 3.935 1.00 0.00 C ATOM 378 O GLN A 24 -0.237 3.224 3.374 1.00 0.00 O ATOM 379 CB GLN A 24 2.970 2.366 3.234 1.00 0.00 C ATOM 380 CG GLN A 24 4.176 2.348 2.343 1.00 0.00 C ATOM 381 CD GLN A 24 4.914 1.037 2.427 1.00 0.00 C ATOM 382 OE1 GLN A 24 4.324 -0.018 2.665 1.00 0.00 O ATOM 383 NE2 GLN A 24 6.206 1.102 2.239 1.00 0.00 N ATOM 0 H GLN A 24 3.838 4.583 3.903 1.00 0.00 H new ATOM 0 HA GLN A 24 1.890 3.835 2.096 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.296 2.239 4.266 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.342 1.509 2.990 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.869 2.527 1.312 1.00 0.00 H new ATOM 0 HG3 GLN A 24 4.846 3.161 2.622 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.649 2.000 2.045 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.772 0.255 2.287 1.00 0.00 H new ATOM 392 N ARG A 25 0.989 3.489 5.250 1.00 0.00 N ATOM 393 CA ARG A 25 -0.113 3.321 6.170 1.00 0.00 C ATOM 394 C ARG A 25 -1.081 4.489 6.051 1.00 0.00 C ATOM 395 O ARG A 25 -2.292 4.303 5.986 1.00 0.00 O ATOM 396 CB ARG A 25 0.456 3.232 7.589 1.00 0.00 C ATOM 397 CG ARG A 25 -0.400 3.907 8.638 1.00 0.00 C ATOM 398 CD ARG A 25 0.414 4.271 9.869 1.00 0.00 C ATOM 399 NE ARG A 25 1.122 3.114 10.416 1.00 0.00 N ATOM 400 CZ ARG A 25 1.828 3.131 11.546 1.00 0.00 C ATOM 401 NH1 ARG A 25 1.926 4.246 12.263 1.00 0.00 N ATOM 402 NH2 ARG A 25 2.435 2.026 11.958 1.00 0.00 N ATOM 0 H ARG A 25 1.885 3.662 5.707 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.663 2.409 5.936 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.579 2.182 7.855 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.449 3.682 7.600 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.850 4.807 8.219 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.218 3.245 8.923 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.133 5.049 9.612 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.246 4.686 10.631 1.00 0.00 H new ATOM 0 HE ARG A 25 1.072 2.236 9.899 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.459 5.097 11.949 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.468 4.251 13.127 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.360 1.169 11.411 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.977 2.034 12.822 1.00 0.00 H new ATOM 416 N LEU A 26 -0.525 5.689 5.994 1.00 0.00 N ATOM 417 CA LEU A 26 -1.311 6.915 5.968 1.00 0.00 C ATOM 418 C LEU A 26 -2.207 6.959 4.734 1.00 0.00 C ATOM 419 O LEU A 26 -3.340 7.437 4.794 1.00 0.00 O ATOM 420 CB LEU A 26 -0.367 8.113 6.021 1.00 0.00 C ATOM 421 CG LEU A 26 0.617 8.067 7.197 1.00 0.00 C ATOM 422 CD1 LEU A 26 1.585 9.235 7.152 1.00 0.00 C ATOM 423 CD2 LEU A 26 -0.133 8.048 8.522 1.00 0.00 C ATOM 0 H LEU A 26 0.483 5.842 5.964 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.967 6.947 6.838 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.196 8.163 5.089 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.957 9.027 6.087 1.00 0.00 H new ATOM 0 HG LEU A 26 1.196 7.148 7.111 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.269 9.174 7.999 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.154 9.201 6.223 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.029 10.171 7.202 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.582 8.015 9.344 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.744 8.947 8.607 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.775 7.168 8.564 1.00 0.00 H new ATOM 435 N ILE A 27 -1.696 6.439 3.626 1.00 0.00 N ATOM 436 CA ILE A 27 -2.493 6.276 2.418 1.00 0.00 C ATOM 437 C ILE A 27 -3.661 5.341 2.680 1.00 0.00 C ATOM 438 O ILE A 27 -4.814 5.682 2.425 1.00 0.00 O ATOM 439 CB ILE A 27 -1.655 5.682 1.272 1.00 0.00 C ATOM 440 CG1 ILE A 27 -0.511 6.614 0.912 1.00 0.00 C ATOM 441 CG2 ILE A 27 -2.520 5.410 0.048 1.00 0.00 C ATOM 442 CD1 ILE A 27 0.453 5.994 -0.062 1.00 0.00 C ATOM 0 H ILE A 27 -0.730 6.122 3.539 1.00 0.00 H new ATOM 0 HA ILE A 27 -2.852 7.265 2.132 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.240 4.734 1.614 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.915 7.531 0.484 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.024 6.894 1.819 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.904 4.991 -0.747 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.307 4.702 0.309 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -2.969 6.342 -0.294 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.251 6.702 -0.285 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.881 5.091 0.374 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -0.073 5.738 -0.982 1.00 0.00 H new ATOM 454 N THR A 28 -3.341 4.167 3.209 1.00 0.00 N ATOM 455 CA THR A 28 -4.327 3.119 3.436 1.00 0.00 C ATOM 456 C THR A 28 -5.477 3.605 4.333 1.00 0.00 C ATOM 457 O THR A 28 -6.615 3.164 4.173 1.00 0.00 O ATOM 458 CB THR A 28 -3.657 1.848 4.027 1.00 0.00 C ATOM 459 OG1 THR A 28 -4.119 0.679 3.340 1.00 0.00 O ATOM 460 CG2 THR A 28 -3.925 1.692 5.518 1.00 0.00 C ATOM 0 H THR A 28 -2.394 3.915 3.492 1.00 0.00 H new ATOM 0 HA THR A 28 -4.758 2.859 2.469 1.00 0.00 H new ATOM 0 HB THR A 28 -2.582 1.964 3.889 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.689 -0.115 3.720 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.436 0.789 5.883 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.533 2.558 6.051 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.999 1.617 5.689 1.00 0.00 H new ATOM 468 N GLN A 29 -5.177 4.527 5.251 1.00 0.00 N ATOM 469 CA GLN A 29 -6.193 5.095 6.141 1.00 0.00 C ATOM 470 C GLN A 29 -7.239 5.840 5.338 1.00 0.00 C ATOM 471 O GLN A 29 -8.450 5.687 5.524 1.00 0.00 O ATOM 472 CB GLN A 29 -5.561 6.091 7.114 1.00 0.00 C ATOM 473 CG GLN A 29 -4.307 5.587 7.781 1.00 0.00 C ATOM 474 CD GLN A 29 -3.774 6.547 8.826 1.00 0.00 C ATOM 475 OE1 GLN A 29 -3.928 7.765 8.709 1.00 0.00 O ATOM 476 NE2 GLN A 29 -3.155 6.006 9.863 1.00 0.00 N ATOM 0 H GLN A 29 -4.238 4.897 5.398 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.648 4.269 6.689 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -5.330 7.011 6.577 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.291 6.346 7.882 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.511 4.624 8.249 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -3.541 5.418 7.024 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.048 4.993 9.922 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -2.784 6.602 10.603 1.00 0.00 H new ATOM 485 N LYS A 30 -6.742 6.668 4.453 1.00 0.00 N ATOM 486 CA LYS A 30 -7.591 7.544 3.668 1.00 0.00 C ATOM 487 C LYS A 30 -8.241 6.782 2.518 1.00 0.00 C ATOM 488 O LYS A 30 -9.429 6.955 2.254 1.00 0.00 O ATOM 489 CB LYS A 30 -6.783 8.735 3.149 1.00 0.00 C ATOM 490 CG LYS A 30 -5.874 9.354 4.204 1.00 0.00 C ATOM 491 CD LYS A 30 -6.609 9.591 5.519 1.00 0.00 C ATOM 492 CE LYS A 30 -5.677 10.137 6.589 1.00 0.00 C ATOM 493 NZ LYS A 30 -5.233 11.523 6.293 1.00 0.00 N ATOM 0 H LYS A 30 -5.746 6.757 4.254 1.00 0.00 H new ATOM 0 HA LYS A 30 -8.388 7.921 4.309 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -6.177 8.413 2.302 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -7.469 9.497 2.779 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.021 8.698 4.378 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -5.479 10.300 3.833 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.429 10.291 5.358 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -7.051 8.656 5.863 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.184 10.118 7.554 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -4.805 9.488 6.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.669 11.884 7.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -4.654 11.525 5.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -6.065 12.132 6.154 1.00 0.00 H new ATOM 507 N GLU A 31 -7.459 5.931 1.855 1.00 0.00 N ATOM 508 CA GLU A 31 -7.959 5.080 0.774 1.00 0.00 C ATOM 509 C GLU A 31 -9.266 4.391 1.148 1.00 0.00 C ATOM 510 O GLU A 31 -10.279 4.590 0.481 1.00 0.00 O ATOM 511 CB GLU A 31 -6.918 4.022 0.410 1.00 0.00 C ATOM 512 CG GLU A 31 -5.869 4.498 -0.576 1.00 0.00 C ATOM 513 CD GLU A 31 -6.427 4.673 -1.972 1.00 0.00 C ATOM 514 OE1 GLU A 31 -6.779 3.654 -2.604 1.00 0.00 O ATOM 515 OE2 GLU A 31 -6.505 5.819 -2.451 1.00 0.00 O ATOM 0 H GLU A 31 -6.465 5.812 2.050 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.149 5.727 -0.083 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -6.420 3.689 1.321 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.428 3.155 -0.009 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -5.454 5.445 -0.232 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -5.048 3.782 -0.603 1.00 0.00 H new ATOM 522 N GLU A 32 -9.244 3.601 2.221 1.00 0.00 N ATOM 523 CA GLU A 32 -10.423 2.843 2.641 1.00 0.00 C ATOM 524 C GLU A 32 -11.648 3.745 2.770 1.00 0.00 C ATOM 525 O GLU A 32 -12.727 3.415 2.277 1.00 0.00 O ATOM 526 CB GLU A 32 -10.172 2.118 3.970 1.00 0.00 C ATOM 527 CG GLU A 32 -9.529 2.990 5.034 1.00 0.00 C ATOM 528 CD GLU A 32 -9.806 2.519 6.444 1.00 0.00 C ATOM 529 OE1 GLU A 32 -9.357 1.412 6.808 1.00 0.00 O ATOM 530 OE2 GLU A 32 -10.467 3.263 7.201 1.00 0.00 O ATOM 0 H GLU A 32 -8.425 3.469 2.814 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.618 2.101 1.867 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -11.120 1.738 4.350 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -9.533 1.254 3.787 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -8.451 3.013 4.872 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -9.890 4.012 4.923 1.00 0.00 H new ATOM 537 N LYS A 33 -11.470 4.893 3.409 1.00 0.00 N ATOM 538 CA LYS A 33 -12.577 5.805 3.646 1.00 0.00 C ATOM 539 C LYS A 33 -13.027 6.488 2.353 1.00 0.00 C ATOM 540 O LYS A 33 -14.225 6.608 2.094 1.00 0.00 O ATOM 541 CB LYS A 33 -12.181 6.837 4.701 1.00 0.00 C ATOM 542 CG LYS A 33 -11.838 6.212 6.043 1.00 0.00 C ATOM 543 CD LYS A 33 -11.401 7.252 7.059 1.00 0.00 C ATOM 544 CE LYS A 33 -11.035 6.611 8.390 1.00 0.00 C ATOM 545 NZ LYS A 33 -9.893 5.664 8.262 1.00 0.00 N ATOM 0 H LYS A 33 -10.572 5.213 3.771 1.00 0.00 H new ATOM 0 HA LYS A 33 -13.424 5.228 4.017 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -11.323 7.406 4.341 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -12.999 7.545 4.834 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -12.706 5.674 6.425 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -11.042 5.479 5.909 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -10.544 7.803 6.672 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -12.203 7.974 7.210 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -10.780 7.390 9.109 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -11.901 6.082 8.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -9.319 5.693 9.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -10.256 4.700 8.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -9.306 5.937 7.448 1.00 0.00 H new ATOM 559 N ILE A 34 -12.071 6.909 1.530 1.00 0.00 N ATOM 560 CA ILE A 34 -12.390 7.594 0.280 1.00 0.00 C ATOM 561 C ILE A 34 -13.093 6.655 -0.700 1.00 0.00 C ATOM 562 O ILE A 34 -13.951 7.085 -1.464 1.00 0.00 O ATOM 563 CB ILE A 34 -11.130 8.194 -0.387 1.00 0.00 C ATOM 564 CG1 ILE A 34 -10.558 9.301 0.487 1.00 0.00 C ATOM 565 CG2 ILE A 34 -11.463 8.739 -1.768 1.00 0.00 C ATOM 566 CD1 ILE A 34 -9.114 9.631 0.171 1.00 0.00 C ATOM 0 H ILE A 34 -11.073 6.789 1.704 1.00 0.00 H new ATOM 0 HA ILE A 34 -13.064 8.412 0.535 1.00 0.00 H new ATOM 0 HB ILE A 34 -10.386 7.405 -0.498 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -11.163 10.199 0.365 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -10.635 9.004 1.533 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -10.564 9.157 -2.221 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -11.844 7.933 -2.395 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -12.220 9.518 -1.679 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -8.770 10.428 0.831 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -8.497 8.745 0.320 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -9.034 9.958 -0.866 1.00 0.00 H new ATOM 578 N ARG A 35 -12.745 5.372 -0.662 1.00 0.00 N ATOM 579 CA ARG A 35 -13.359 4.386 -1.553 1.00 0.00 C ATOM 580 C ARG A 35 -14.858 4.307 -1.315 1.00 0.00 C ATOM 581 O ARG A 35 -15.643 4.105 -2.242 1.00 0.00 O ATOM 582 CB ARG A 35 -12.729 3.008 -1.355 1.00 0.00 C ATOM 583 CG ARG A 35 -11.261 2.948 -1.758 1.00 0.00 C ATOM 584 CD ARG A 35 -11.066 3.292 -3.229 1.00 0.00 C ATOM 585 NE ARG A 35 -9.658 3.479 -3.576 1.00 0.00 N ATOM 586 CZ ARG A 35 -9.235 3.878 -4.774 1.00 0.00 C ATOM 587 NH1 ARG A 35 -10.108 4.100 -5.751 1.00 0.00 N ATOM 588 NH2 ARG A 35 -7.940 4.062 -4.989 1.00 0.00 N ATOM 0 H ARG A 35 -12.044 4.989 -0.027 1.00 0.00 H new ATOM 0 HA ARG A 35 -13.182 4.707 -2.579 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -12.822 2.722 -0.307 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -13.288 2.275 -1.937 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -10.686 3.641 -1.143 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -10.871 1.949 -1.563 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -11.486 2.496 -3.844 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -11.619 4.202 -3.463 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.958 3.293 -2.858 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -11.105 3.965 -5.584 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -9.781 4.406 -6.668 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.270 3.898 -4.238 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.614 4.368 -5.906 1.00 0.00 H new ATOM 602 N VAL A 36 -15.247 4.482 -0.066 1.00 0.00 N ATOM 603 CA VAL A 36 -16.649 4.496 0.302 1.00 0.00 C ATOM 604 C VAL A 36 -17.291 5.793 -0.174 1.00 0.00 C ATOM 605 O VAL A 36 -18.394 5.792 -0.720 1.00 0.00 O ATOM 606 CB VAL A 36 -16.809 4.359 1.825 1.00 0.00 C ATOM 607 CG1 VAL A 36 -18.268 4.157 2.207 1.00 0.00 C ATOM 608 CG2 VAL A 36 -15.942 3.219 2.334 1.00 0.00 C ATOM 0 H VAL A 36 -14.606 4.617 0.716 1.00 0.00 H new ATOM 0 HA VAL A 36 -17.145 3.651 -0.175 1.00 0.00 H new ATOM 0 HB VAL A 36 -16.478 5.284 2.297 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -18.351 4.063 3.290 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -18.854 5.012 1.871 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -18.646 3.250 1.734 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -16.059 3.127 3.414 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -16.246 2.288 1.855 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -14.897 3.423 2.099 1.00 0.00 H new ATOM 1223 N VAL B 103 13.627 3.507 -2.746 1.00 0.00 N ATOM 1224 CA VAL B 103 12.922 3.794 -1.502 1.00 0.00 C ATOM 1225 C VAL B 103 12.423 5.244 -1.496 1.00 0.00 C ATOM 1226 O VAL B 103 11.298 5.518 -1.075 1.00 0.00 O ATOM 1227 CB VAL B 103 13.823 3.541 -0.271 1.00 0.00 C ATOM 1228 CG1 VAL B 103 13.025 3.528 1.016 1.00 0.00 C ATOM 1229 CG2 VAL B 103 14.601 2.241 -0.412 1.00 0.00 C ATOM 0 HA VAL B 103 12.068 3.119 -1.441 1.00 0.00 H new ATOM 0 HB VAL B 103 14.531 4.369 -0.225 1.00 0.00 H new ATOM 0 HG11 VAL B 103 13.694 3.347 1.857 1.00 0.00 H new ATOM 0 HG12 VAL B 103 12.529 4.490 1.147 1.00 0.00 H new ATOM 0 HG13 VAL B 103 12.276 2.737 0.972 1.00 0.00 H new ATOM 0 HG21 VAL B 103 15.225 2.093 0.470 1.00 0.00 H new ATOM 0 HG22 VAL B 103 13.904 1.408 -0.508 1.00 0.00 H new ATOM 0 HG23 VAL B 103 15.233 2.289 -1.299 1.00 0.00 H new ATOM 1239 N GLU B 104 13.257 6.173 -1.968 1.00 0.00 N ATOM 1240 CA GLU B 104 12.849 7.575 -2.072 1.00 0.00 C ATOM 1241 C GLU B 104 11.717 7.781 -3.077 1.00 0.00 C ATOM 1242 O GLU B 104 10.804 8.559 -2.810 1.00 0.00 O ATOM 1243 CB GLU B 104 14.020 8.496 -2.414 1.00 0.00 C ATOM 1244 CG GLU B 104 14.994 7.904 -3.398 1.00 0.00 C ATOM 1245 CD GLU B 104 15.829 8.956 -4.096 1.00 0.00 C ATOM 1246 OE1 GLU B 104 16.699 9.562 -3.438 1.00 0.00 O ATOM 1247 OE2 GLU B 104 15.618 9.184 -5.307 1.00 0.00 O ATOM 0 H GLU B 104 14.209 5.983 -2.281 1.00 0.00 H new ATOM 0 HA GLU B 104 12.478 7.844 -1.083 1.00 0.00 H new ATOM 0 HB2 GLU B 104 13.629 9.429 -2.821 1.00 0.00 H new ATOM 0 HB3 GLU B 104 14.552 8.747 -1.497 1.00 0.00 H new ATOM 0 HG2 GLU B 104 15.653 7.209 -2.878 1.00 0.00 H new ATOM 0 HG3 GLU B 104 14.446 7.327 -4.143 1.00 0.00 H new ATOM 1254 N VAL B 105 11.762 7.106 -4.229 1.00 0.00 N ATOM 1255 CA VAL B 105 10.648 7.199 -5.172 1.00 0.00 C ATOM 1256 C VAL B 105 9.379 6.681 -4.522 1.00 0.00 C ATOM 1257 O VAL B 105 8.322 7.268 -4.686 1.00 0.00 O ATOM 1258 CB VAL B 105 10.902 6.482 -6.531 1.00 0.00 C ATOM 1259 CG1 VAL B 105 11.905 5.362 -6.397 1.00 0.00 C ATOM 1260 CG2 VAL B 105 9.618 5.934 -7.132 1.00 0.00 C ATOM 0 H VAL B 105 12.533 6.507 -4.524 1.00 0.00 H new ATOM 0 HA VAL B 105 10.540 8.256 -5.417 1.00 0.00 H new ATOM 0 HB VAL B 105 11.308 7.241 -7.200 1.00 0.00 H new ATOM 0 HG11 VAL B 105 12.053 4.888 -7.367 1.00 0.00 H new ATOM 0 HG12 VAL B 105 12.854 5.764 -6.041 1.00 0.00 H new ATOM 0 HG13 VAL B 105 11.533 4.624 -5.686 1.00 0.00 H new ATOM 0 HG21 VAL B 105 9.840 5.442 -8.079 1.00 0.00 H new ATOM 0 HG22 VAL B 105 9.173 5.214 -6.445 1.00 0.00 H new ATOM 0 HG23 VAL B 105 8.919 6.752 -7.304 1.00 0.00 H new ATOM 1270 N GLN B 106 9.496 5.612 -3.752 1.00 0.00 N ATOM 1271 CA GLN B 106 8.358 5.094 -3.010 1.00 0.00 C ATOM 1272 C GLN B 106 7.824 6.154 -2.048 1.00 0.00 C ATOM 1273 O GLN B 106 6.622 6.404 -2.004 1.00 0.00 O ATOM 1274 CB GLN B 106 8.747 3.817 -2.272 1.00 0.00 C ATOM 1275 CG GLN B 106 8.913 2.625 -3.195 1.00 0.00 C ATOM 1276 CD GLN B 106 7.630 2.248 -3.912 1.00 0.00 C ATOM 1277 OE1 GLN B 106 6.861 1.420 -3.431 1.00 0.00 O ATOM 1278 NE2 GLN B 106 7.384 2.855 -5.065 1.00 0.00 N ATOM 0 H GLN B 106 10.362 5.088 -3.624 1.00 0.00 H new ATOM 0 HA GLN B 106 7.560 4.847 -3.710 1.00 0.00 H new ATOM 0 HB2 GLN B 106 9.680 3.985 -1.734 1.00 0.00 H new ATOM 0 HB3 GLN B 106 7.985 3.589 -1.526 1.00 0.00 H new ATOM 0 HG2 GLN B 106 9.683 2.848 -3.933 1.00 0.00 H new ATOM 0 HG3 GLN B 106 9.264 1.771 -2.617 1.00 0.00 H new ATOM 0 HE21 GLN B 106 8.046 3.538 -5.433 1.00 0.00 H new ATOM 0 HE22 GLN B 106 6.532 2.639 -5.583 1.00 0.00 H new ATOM 1287 N ASN B 107 8.728 6.795 -1.309 1.00 0.00 N ATOM 1288 CA ASN B 107 8.367 7.932 -0.456 1.00 0.00 C ATOM 1289 C ASN B 107 7.634 9.005 -1.266 1.00 0.00 C ATOM 1290 O ASN B 107 6.576 9.482 -0.867 1.00 0.00 O ATOM 1291 CB ASN B 107 9.614 8.533 0.197 1.00 0.00 C ATOM 1292 CG ASN B 107 9.330 9.879 0.838 1.00 0.00 C ATOM 1293 OD1 ASN B 107 9.620 10.926 0.261 1.00 0.00 O ATOM 1294 ND2 ASN B 107 8.729 9.859 2.015 1.00 0.00 N ATOM 0 H ASN B 107 9.717 6.548 -1.282 1.00 0.00 H new ATOM 0 HA ASN B 107 7.701 7.568 0.326 1.00 0.00 H new ATOM 0 HB2 ASN B 107 9.994 7.845 0.952 1.00 0.00 H new ATOM 0 HB3 ASN B 107 10.396 8.647 -0.553 1.00 0.00 H new ATOM 0 HD21 ASN B 107 8.488 10.735 2.479 1.00 0.00 H new ATOM 0 HD22 ASN B 107 8.506 8.968 2.459 1.00 0.00 H new ATOM 1301 N ARG B 108 8.199 9.363 -2.417 1.00 0.00 N ATOM 1302 CA ARG B 108 7.618 10.379 -3.294 1.00 0.00 C ATOM 1303 C ARG B 108 6.233 9.968 -3.789 1.00 0.00 C ATOM 1304 O ARG B 108 5.258 10.692 -3.603 1.00 0.00 O ATOM 1305 CB ARG B 108 8.529 10.614 -4.499 1.00 0.00 C ATOM 1306 CG ARG B 108 9.869 11.238 -4.152 1.00 0.00 C ATOM 1307 CD ARG B 108 10.775 11.306 -5.369 1.00 0.00 C ATOM 1308 NE ARG B 108 10.161 12.048 -6.472 1.00 0.00 N ATOM 1309 CZ ARG B 108 10.638 12.062 -7.718 1.00 0.00 C ATOM 1310 NH1 ARG B 108 11.728 11.371 -8.027 1.00 0.00 N ATOM 1311 NH2 ARG B 108 10.024 12.768 -8.657 1.00 0.00 N ATOM 0 H ARG B 108 9.068 8.960 -2.767 1.00 0.00 H new ATOM 0 HA ARG B 108 7.520 11.296 -2.713 1.00 0.00 H new ATOM 0 HB2 ARG B 108 8.703 9.662 -5.000 1.00 0.00 H new ATOM 0 HB3 ARG B 108 8.013 11.259 -5.210 1.00 0.00 H new ATOM 0 HG2 ARG B 108 9.714 12.241 -3.754 1.00 0.00 H new ATOM 0 HG3 ARG B 108 10.352 10.655 -3.368 1.00 0.00 H new ATOM 0 HD2 ARG B 108 11.717 11.781 -5.093 1.00 0.00 H new ATOM 0 HD3 ARG B 108 11.013 10.295 -5.701 1.00 0.00 H new ATOM 0 HE ARG B 108 9.317 12.587 -6.276 1.00 0.00 H new ATOM 0 HH11 ARG B 108 12.206 10.825 -7.310 1.00 0.00 H new ATOM 0 HH12 ARG B 108 12.088 11.386 -8.981 1.00 0.00 H new ATOM 0 HH21 ARG B 108 9.186 13.302 -8.427 1.00 0.00 H new ATOM 0 HH22 ARG B 108 10.390 12.778 -9.609 1.00 0.00 H new ATOM 1325 N VAL B 109 6.167 8.801 -4.419 1.00 0.00 N ATOM 1326 CA VAL B 109 4.933 8.289 -5.005 1.00 0.00 C ATOM 1327 C VAL B 109 3.828 8.208 -3.966 1.00 0.00 C ATOM 1328 O VAL B 109 2.713 8.678 -4.192 1.00 0.00 O ATOM 1329 CB VAL B 109 5.149 6.889 -5.619 1.00 0.00 C ATOM 1330 CG1 VAL B 109 3.848 6.327 -6.175 1.00 0.00 C ATOM 1331 CG2 VAL B 109 6.214 6.946 -6.704 1.00 0.00 C ATOM 0 H VAL B 109 6.969 8.182 -4.538 1.00 0.00 H new ATOM 0 HA VAL B 109 4.638 8.985 -5.791 1.00 0.00 H new ATOM 0 HB VAL B 109 5.491 6.221 -4.828 1.00 0.00 H new ATOM 0 HG11 VAL B 109 4.030 5.340 -6.601 1.00 0.00 H new ATOM 0 HG12 VAL B 109 3.114 6.246 -5.373 1.00 0.00 H new ATOM 0 HG13 VAL B 109 3.466 6.992 -6.950 1.00 0.00 H new ATOM 0 HG21 VAL B 109 6.355 5.952 -7.128 1.00 0.00 H new ATOM 0 HG22 VAL B 109 5.898 7.633 -7.489 1.00 0.00 H new ATOM 0 HG23 VAL B 109 7.153 7.294 -6.274 1.00 0.00 H new ATOM 1341 N TYR B 110 4.152 7.625 -2.825 1.00 0.00 N ATOM 1342 CA TYR B 110 3.181 7.457 -1.762 1.00 0.00 C ATOM 1343 C TYR B 110 2.787 8.807 -1.158 1.00 0.00 C ATOM 1344 O TYR B 110 1.645 8.996 -0.740 1.00 0.00 O ATOM 1345 CB TYR B 110 3.721 6.513 -0.687 1.00 0.00 C ATOM 1346 CG TYR B 110 3.857 5.070 -1.131 1.00 0.00 C ATOM 1347 CD1 TYR B 110 2.994 4.521 -2.072 1.00 0.00 C ATOM 1348 CD2 TYR B 110 4.840 4.251 -0.591 1.00 0.00 C ATOM 1349 CE1 TYR B 110 3.106 3.199 -2.458 1.00 0.00 C ATOM 1350 CE2 TYR B 110 4.959 2.930 -0.976 1.00 0.00 C ATOM 1351 CZ TYR B 110 4.089 2.409 -1.909 1.00 0.00 C ATOM 1352 OH TYR B 110 4.194 1.088 -2.284 1.00 0.00 O ATOM 0 H TYR B 110 5.081 7.260 -2.612 1.00 0.00 H new ATOM 0 HA TYR B 110 2.283 7.011 -2.189 1.00 0.00 H new ATOM 0 HB2 TYR B 110 4.697 6.874 -0.361 1.00 0.00 H new ATOM 0 HB3 TYR B 110 3.061 6.553 0.179 1.00 0.00 H new ATOM 0 HD1 TYR B 110 2.223 5.138 -2.509 1.00 0.00 H new ATOM 0 HD2 TYR B 110 5.523 4.654 0.142 1.00 0.00 H new ATOM 0 HE1 TYR B 110 2.424 2.788 -3.188 1.00 0.00 H new ATOM 0 HE2 TYR B 110 5.731 2.308 -0.548 1.00 0.00 H new ATOM 0 HH TYR B 110 5.065 0.936 -2.706 1.00 0.00 H new ATOM 1362 N LYS B 111 3.727 9.748 -1.127 1.00 0.00 N ATOM 1363 CA LYS B 111 3.432 11.102 -0.666 1.00 0.00 C ATOM 1364 C LYS B 111 2.454 11.768 -1.624 1.00 0.00 C ATOM 1365 O LYS B 111 1.501 12.426 -1.204 1.00 0.00 O ATOM 1366 CB LYS B 111 4.716 11.934 -0.560 1.00 0.00 C ATOM 1367 CG LYS B 111 4.491 13.374 -0.115 1.00 0.00 C ATOM 1368 CD LYS B 111 3.982 13.458 1.317 1.00 0.00 C ATOM 1369 CE LYS B 111 3.710 14.899 1.720 1.00 0.00 C ATOM 1370 NZ LYS B 111 3.310 15.021 3.146 1.00 0.00 N ATOM 0 H LYS B 111 4.694 9.599 -1.414 1.00 0.00 H new ATOM 0 HA LYS B 111 2.983 11.042 0.325 1.00 0.00 H new ATOM 0 HB2 LYS B 111 5.393 11.449 0.144 1.00 0.00 H new ATOM 0 HB3 LYS B 111 5.214 11.939 -1.530 1.00 0.00 H new ATOM 0 HG2 LYS B 111 5.425 13.929 -0.200 1.00 0.00 H new ATOM 0 HG3 LYS B 111 3.774 13.851 -0.783 1.00 0.00 H new ATOM 0 HD2 LYS B 111 3.069 12.871 1.416 1.00 0.00 H new ATOM 0 HD3 LYS B 111 4.717 13.021 1.993 1.00 0.00 H new ATOM 0 HE2 LYS B 111 4.603 15.498 1.543 1.00 0.00 H new ATOM 0 HE3 LYS B 111 2.922 15.308 1.088 1.00 0.00 H new ATOM 0 HZ1 LYS B 111 3.135 16.021 3.373 1.00 0.00 H new ATOM 0 HZ2 LYS B 111 2.442 14.472 3.311 1.00 0.00 H new ATOM 0 HZ3 LYS B 111 4.072 14.656 3.753 1.00 0.00 H new ATOM 1384 N LYS B 112 2.693 11.569 -2.913 1.00 0.00 N ATOM 1385 CA LYS B 112 1.823 12.090 -3.958 1.00 0.00 C ATOM 1386 C LYS B 112 0.400 11.568 -3.786 1.00 0.00 C ATOM 1387 O LYS B 112 -0.568 12.287 -4.037 1.00 0.00 O ATOM 1388 CB LYS B 112 2.372 11.708 -5.333 1.00 0.00 C ATOM 1389 CG LYS B 112 3.675 12.413 -5.682 1.00 0.00 C ATOM 1390 CD LYS B 112 4.376 11.764 -6.867 1.00 0.00 C ATOM 1391 CE LYS B 112 3.534 11.808 -8.131 1.00 0.00 C ATOM 1392 NZ LYS B 112 3.228 13.202 -8.549 1.00 0.00 N ATOM 0 H LYS B 112 3.494 11.043 -3.263 1.00 0.00 H new ATOM 0 HA LYS B 112 1.796 13.177 -3.879 1.00 0.00 H new ATOM 0 HB2 LYS B 112 2.531 10.630 -5.366 1.00 0.00 H new ATOM 0 HB3 LYS B 112 1.626 11.943 -6.092 1.00 0.00 H new ATOM 0 HG2 LYS B 112 3.471 13.459 -5.910 1.00 0.00 H new ATOM 0 HG3 LYS B 112 4.338 12.399 -4.817 1.00 0.00 H new ATOM 0 HD2 LYS B 112 5.324 12.271 -7.047 1.00 0.00 H new ATOM 0 HD3 LYS B 112 4.609 10.727 -6.625 1.00 0.00 H new ATOM 0 HE2 LYS B 112 4.061 11.296 -8.936 1.00 0.00 H new ATOM 0 HE3 LYS B 112 2.603 11.267 -7.965 1.00 0.00 H new ATOM 0 HZ1 LYS B 112 2.801 13.194 -9.497 1.00 0.00 H new ATOM 0 HZ2 LYS B 112 2.562 13.629 -7.873 1.00 0.00 H new ATOM 0 HZ3 LYS B 112 4.106 13.759 -8.569 1.00 0.00 H new ATOM 1406 N GLU B 113 0.279 10.317 -3.344 1.00 0.00 N ATOM 1407 CA GLU B 113 -1.029 9.738 -3.066 1.00 0.00 C ATOM 1408 C GLU B 113 -1.707 10.504 -1.940 1.00 0.00 C ATOM 1409 O GLU B 113 -2.861 10.902 -2.058 1.00 0.00 O ATOM 1410 CB GLU B 113 -0.925 8.261 -2.673 1.00 0.00 C ATOM 1411 CG GLU B 113 -0.193 7.393 -3.681 1.00 0.00 C ATOM 1412 CD GLU B 113 -0.693 5.962 -3.676 1.00 0.00 C ATOM 1413 OE1 GLU B 113 -1.882 5.742 -3.995 1.00 0.00 O ATOM 1414 OE2 GLU B 113 0.099 5.047 -3.379 1.00 0.00 O ATOM 0 H GLU B 113 1.066 9.691 -3.173 1.00 0.00 H new ATOM 0 HA GLU B 113 -1.619 9.810 -3.980 1.00 0.00 H new ATOM 0 HB2 GLU B 113 -0.416 8.188 -1.712 1.00 0.00 H new ATOM 0 HB3 GLU B 113 -1.930 7.864 -2.532 1.00 0.00 H new ATOM 0 HG2 GLU B 113 -0.316 7.815 -4.678 1.00 0.00 H new ATOM 0 HG3 GLU B 113 0.874 7.404 -3.460 1.00 0.00 H new ATOM 1421 N ILE B 114 -0.971 10.717 -0.856 1.00 0.00 N ATOM 1422 CA ILE B 114 -1.492 11.402 0.316 1.00 0.00 C ATOM 1423 C ILE B 114 -1.933 12.832 0.011 1.00 0.00 C ATOM 1424 O ILE B 114 -2.934 13.297 0.548 1.00 0.00 O ATOM 1425 CB ILE B 114 -0.449 11.409 1.441 1.00 0.00 C ATOM 1426 CG1 ILE B 114 -0.112 9.973 1.816 1.00 0.00 C ATOM 1427 CG2 ILE B 114 -0.955 12.178 2.651 1.00 0.00 C ATOM 1428 CD1 ILE B 114 0.973 9.860 2.850 1.00 0.00 C ATOM 0 H ILE B 114 0.001 10.420 -0.767 1.00 0.00 H new ATOM 0 HA ILE B 114 -2.375 10.849 0.637 1.00 0.00 H new ATOM 0 HB ILE B 114 0.452 11.912 1.089 1.00 0.00 H new ATOM 0 HG12 ILE B 114 -1.011 9.483 2.190 1.00 0.00 H new ATOM 0 HG13 ILE B 114 0.195 9.435 0.919 1.00 0.00 H new ATOM 0 HG21 ILE B 114 -0.196 12.167 3.433 1.00 0.00 H new ATOM 0 HG22 ILE B 114 -1.166 13.208 2.365 1.00 0.00 H new ATOM 0 HG23 ILE B 114 -1.867 11.711 3.024 1.00 0.00 H new ATOM 0 HD11 ILE B 114 1.160 8.808 3.068 1.00 0.00 H new ATOM 0 HD12 ILE B 114 1.886 10.320 2.471 1.00 0.00 H new ATOM 0 HD13 ILE B 114 0.661 10.370 3.762 1.00 0.00 H new ATOM 1440 N GLN B 115 -1.196 13.528 -0.847 1.00 0.00 N ATOM 1441 CA GLN B 115 -1.560 14.891 -1.213 1.00 0.00 C ATOM 1442 C GLN B 115 -2.877 14.895 -1.972 1.00 0.00 C ATOM 1443 O GLN B 115 -3.759 15.713 -1.709 1.00 0.00 O ATOM 1444 CB GLN B 115 -0.469 15.535 -2.060 1.00 0.00 C ATOM 1445 CG GLN B 115 0.902 15.453 -1.426 1.00 0.00 C ATOM 1446 CD GLN B 115 1.902 16.389 -2.072 1.00 0.00 C ATOM 1447 OE1 GLN B 115 2.590 16.025 -3.023 1.00 0.00 O ATOM 1448 NE2 GLN B 115 1.982 17.610 -1.564 1.00 0.00 N ATOM 0 H GLN B 115 -0.352 13.176 -1.298 1.00 0.00 H new ATOM 0 HA GLN B 115 -1.673 15.472 -0.298 1.00 0.00 H new ATOM 0 HB2 GLN B 115 -0.441 15.050 -3.036 1.00 0.00 H new ATOM 0 HB3 GLN B 115 -0.721 16.581 -2.232 1.00 0.00 H new ATOM 0 HG2 GLN B 115 0.822 15.690 -0.365 1.00 0.00 H new ATOM 0 HG3 GLN B 115 1.270 14.429 -1.497 1.00 0.00 H new ATOM 0 HE21 GLN B 115 1.393 17.873 -0.774 1.00 0.00 H new ATOM 0 HE22 GLN B 115 2.632 18.287 -1.963 1.00 0.00 H new ATOM 1457 N ALA B 116 -2.996 13.968 -2.910 1.00 0.00 N ATOM 1458 CA ALA B 116 -4.241 13.772 -3.645 1.00 0.00 C ATOM 1459 C ALA B 116 -5.355 13.377 -2.688 1.00 0.00 C ATOM 1460 O ALA B 116 -6.477 13.881 -2.761 1.00 0.00 O ATOM 1461 CB ALA B 116 -4.061 12.696 -4.700 1.00 0.00 C ATOM 0 H ALA B 116 -2.243 13.336 -3.183 1.00 0.00 H new ATOM 0 HA ALA B 116 -4.509 14.707 -4.136 1.00 0.00 H new ATOM 0 HB1 ALA B 116 -4.996 12.558 -5.242 1.00 0.00 H new ATOM 0 HB2 ALA B 116 -3.279 12.997 -5.397 1.00 0.00 H new ATOM 0 HB3 ALA B 116 -3.779 11.759 -4.220 1.00 0.00 H new ATOM 1467 N LEU B 117 -5.014 12.468 -1.789 1.00 0.00 N ATOM 1468 CA LEU B 117 -5.920 11.990 -0.759 1.00 0.00 C ATOM 1469 C LEU B 117 -6.375 13.126 0.148 1.00 0.00 C ATOM 1470 O LEU B 117 -7.503 13.122 0.614 1.00 0.00 O ATOM 1471 CB LEU B 117 -5.221 10.908 0.071 1.00 0.00 C ATOM 1472 CG LEU B 117 -5.557 9.449 -0.278 1.00 0.00 C ATOM 1473 CD1 LEU B 117 -5.766 9.253 -1.770 1.00 0.00 C ATOM 1474 CD2 LEU B 117 -4.445 8.534 0.202 1.00 0.00 C ATOM 0 H LEU B 117 -4.090 12.037 -1.754 1.00 0.00 H new ATOM 0 HA LEU B 117 -6.803 11.573 -1.243 1.00 0.00 H new ATOM 0 HB2 LEU B 117 -4.144 11.043 -0.030 1.00 0.00 H new ATOM 0 HB3 LEU B 117 -5.466 11.072 1.120 1.00 0.00 H new ATOM 0 HG LEU B 117 -6.491 9.200 0.226 1.00 0.00 H new ATOM 0 HD11 LEU B 117 -6.001 8.208 -1.970 1.00 0.00 H new ATOM 0 HD12 LEU B 117 -6.590 9.881 -2.108 1.00 0.00 H new ATOM 0 HD13 LEU B 117 -4.857 9.529 -2.304 1.00 0.00 H new ATOM 0 HD21 LEU B 117 -4.690 7.502 -0.049 1.00 0.00 H new ATOM 0 HD22 LEU B 117 -3.509 8.813 -0.283 1.00 0.00 H new ATOM 0 HD23 LEU B 117 -4.336 8.629 1.282 1.00 0.00 H new ATOM 1486 N ASP B 118 -5.504 14.104 0.374 1.00 0.00 N ATOM 1487 CA ASP B 118 -5.806 15.200 1.299 1.00 0.00 C ATOM 1488 C ASP B 118 -6.976 16.036 0.790 1.00 0.00 C ATOM 1489 O ASP B 118 -7.759 16.574 1.575 1.00 0.00 O ATOM 1490 CB ASP B 118 -4.577 16.086 1.519 1.00 0.00 C ATOM 1491 CG ASP B 118 -4.798 17.134 2.597 1.00 0.00 C ATOM 1492 OD1 ASP B 118 -4.592 16.825 3.790 1.00 0.00 O ATOM 1493 OD2 ASP B 118 -5.168 18.278 2.262 1.00 0.00 O ATOM 0 H ASP B 118 -4.586 14.164 -0.067 1.00 0.00 H new ATOM 0 HA ASP B 118 -6.088 14.759 2.255 1.00 0.00 H new ATOM 0 HB2 ASP B 118 -3.727 15.461 1.794 1.00 0.00 H new ATOM 0 HB3 ASP B 118 -4.319 16.582 0.583 1.00 0.00 H new ATOM 1498 N ALA B 119 -7.099 16.135 -0.526 1.00 0.00 N ATOM 1499 CA ALA B 119 -8.256 16.781 -1.130 1.00 0.00 C ATOM 1500 C ALA B 119 -9.506 15.970 -0.824 1.00 0.00 C ATOM 1501 O ALA B 119 -10.553 16.506 -0.448 1.00 0.00 O ATOM 1502 CB ALA B 119 -8.066 16.916 -2.628 1.00 0.00 C ATOM 0 H ALA B 119 -6.415 15.778 -1.194 1.00 0.00 H new ATOM 0 HA ALA B 119 -8.366 17.781 -0.711 1.00 0.00 H new ATOM 0 HB1 ALA B 119 -8.940 17.401 -3.063 1.00 0.00 H new ATOM 0 HB2 ALA B 119 -7.179 17.517 -2.830 1.00 0.00 H new ATOM 0 HB3 ALA B 119 -7.942 15.927 -3.070 1.00 0.00 H new ATOM 1508 N GLU B 120 -9.379 14.663 -0.968 1.00 0.00 N ATOM 1509 CA GLU B 120 -10.443 13.754 -0.627 1.00 0.00 C ATOM 1510 C GLU B 120 -10.731 13.786 0.874 1.00 0.00 C ATOM 1511 O GLU B 120 -11.842 13.513 1.306 1.00 0.00 O ATOM 1512 CB GLU B 120 -10.078 12.348 -1.067 1.00 0.00 C ATOM 1513 CG GLU B 120 -10.579 11.960 -2.449 1.00 0.00 C ATOM 1514 CD GLU B 120 -10.377 13.033 -3.498 1.00 0.00 C ATOM 1515 OE1 GLU B 120 -11.322 13.819 -3.720 1.00 0.00 O ATOM 1516 OE2 GLU B 120 -9.295 13.078 -4.120 1.00 0.00 O ATOM 0 H GLU B 120 -8.537 14.210 -1.323 1.00 0.00 H new ATOM 0 HA GLU B 120 -11.348 14.068 -1.148 1.00 0.00 H new ATOM 0 HB2 GLU B 120 -8.993 12.247 -1.048 1.00 0.00 H new ATOM 0 HB3 GLU B 120 -10.476 11.640 -0.340 1.00 0.00 H new ATOM 0 HG2 GLU B 120 -10.067 11.052 -2.769 1.00 0.00 H new ATOM 0 HG3 GLU B 120 -11.641 11.722 -2.386 1.00 0.00 H new ATOM 1523 N ILE B 121 -9.723 14.097 1.671 1.00 0.00 N ATOM 1524 CA ILE B 121 -9.921 14.300 3.098 1.00 0.00 C ATOM 1525 C ILE B 121 -11.000 15.354 3.336 1.00 0.00 C ATOM 1526 O ILE B 121 -11.749 15.270 4.297 1.00 0.00 O ATOM 1527 CB ILE B 121 -8.598 14.692 3.811 1.00 0.00 C ATOM 1528 CG1 ILE B 121 -7.959 13.468 4.464 1.00 0.00 C ATOM 1529 CG2 ILE B 121 -8.809 15.783 4.848 1.00 0.00 C ATOM 1530 CD1 ILE B 121 -7.593 12.379 3.486 1.00 0.00 C ATOM 0 H ILE B 121 -8.760 14.215 1.356 1.00 0.00 H new ATOM 0 HA ILE B 121 -10.252 13.355 3.529 1.00 0.00 H new ATOM 0 HB ILE B 121 -7.927 15.086 3.048 1.00 0.00 H new ATOM 0 HG12 ILE B 121 -7.062 13.780 4.999 1.00 0.00 H new ATOM 0 HG13 ILE B 121 -8.647 13.062 5.205 1.00 0.00 H new ATOM 0 HG21 ILE B 121 -7.857 16.025 5.321 1.00 0.00 H new ATOM 0 HG22 ILE B 121 -9.210 16.673 4.363 1.00 0.00 H new ATOM 0 HG23 ILE B 121 -9.512 15.435 5.605 1.00 0.00 H new ATOM 0 HD11 ILE B 121 -7.145 11.543 4.023 1.00 0.00 H new ATOM 0 HD12 ILE B 121 -8.490 12.039 2.968 1.00 0.00 H new ATOM 0 HD13 ILE B 121 -6.880 12.767 2.759 1.00 0.00 H new ATOM 1542 N ARG B 122 -11.104 16.316 2.428 1.00 0.00 N ATOM 1543 CA ARG B 122 -12.120 17.353 2.538 1.00 0.00 C ATOM 1544 C ARG B 122 -13.521 16.761 2.382 1.00 0.00 C ATOM 1545 O ARG B 122 -14.440 17.132 3.112 1.00 0.00 O ATOM 1546 CB ARG B 122 -11.875 18.450 1.503 1.00 0.00 C ATOM 1547 CG ARG B 122 -12.834 19.619 1.612 1.00 0.00 C ATOM 1548 CD ARG B 122 -12.282 20.846 0.908 1.00 0.00 C ATOM 1549 NE ARG B 122 -11.012 21.268 1.498 1.00 0.00 N ATOM 1550 CZ ARG B 122 -10.240 22.234 1.006 1.00 0.00 C ATOM 1551 NH1 ARG B 122 -10.625 22.919 -0.064 1.00 0.00 N ATOM 1552 NH2 ARG B 122 -9.087 22.525 1.599 1.00 0.00 N ATOM 0 H ARG B 122 -10.500 16.399 1.611 1.00 0.00 H new ATOM 0 HA ARG B 122 -12.052 17.796 3.531 1.00 0.00 H new ATOM 0 HB2 ARG B 122 -10.855 18.818 1.612 1.00 0.00 H new ATOM 0 HB3 ARG B 122 -11.954 18.019 0.505 1.00 0.00 H new ATOM 0 HG2 ARG B 122 -13.795 19.347 1.176 1.00 0.00 H new ATOM 0 HG3 ARG B 122 -13.014 19.849 2.662 1.00 0.00 H new ATOM 0 HD2 ARG B 122 -12.140 20.628 -0.150 1.00 0.00 H new ATOM 0 HD3 ARG B 122 -13.004 21.660 0.971 1.00 0.00 H new ATOM 0 HE ARG B 122 -10.697 20.790 2.342 1.00 0.00 H new ATOM 0 HH11 ARG B 122 -11.516 22.706 -0.513 1.00 0.00 H new ATOM 0 HH12 ARG B 122 -10.030 23.658 -0.437 1.00 0.00 H new ATOM 0 HH21 ARG B 122 -8.796 22.009 2.429 1.00 0.00 H new ATOM 0 HH22 ARG B 122 -8.493 23.265 1.224 1.00 0.00 H new ATOM 1566 N LYS B 123 -13.685 15.829 1.440 1.00 0.00 N ATOM 1567 CA LYS B 123 -14.974 15.147 1.273 1.00 0.00 C ATOM 1568 C LYS B 123 -15.249 14.269 2.493 1.00 0.00 C ATOM 1569 O LYS B 123 -16.389 14.134 2.942 1.00 0.00 O ATOM 1570 CB LYS B 123 -15.000 14.302 -0.015 1.00 0.00 C ATOM 1571 CG LYS B 123 -14.313 12.946 0.100 1.00 0.00 C ATOM 1572 CD LYS B 123 -13.620 12.546 -1.192 1.00 0.00 C ATOM 1573 CE LYS B 123 -14.574 12.437 -2.358 1.00 0.00 C ATOM 1574 NZ LYS B 123 -13.861 12.551 -3.664 1.00 0.00 N ATOM 0 H LYS B 123 -12.956 15.532 0.791 1.00 0.00 H new ATOM 0 HA LYS B 123 -15.755 15.902 1.186 1.00 0.00 H new ATOM 0 HB2 LYS B 123 -16.038 14.145 -0.310 1.00 0.00 H new ATOM 0 HB3 LYS B 123 -14.524 14.869 -0.815 1.00 0.00 H new ATOM 0 HG2 LYS B 123 -13.582 12.977 0.908 1.00 0.00 H new ATOM 0 HG3 LYS B 123 -15.050 12.188 0.366 1.00 0.00 H new ATOM 0 HD2 LYS B 123 -12.848 13.279 -1.427 1.00 0.00 H new ATOM 0 HD3 LYS B 123 -13.118 11.589 -1.049 1.00 0.00 H new ATOM 0 HE2 LYS B 123 -15.099 11.483 -2.311 1.00 0.00 H new ATOM 0 HE3 LYS B 123 -15.329 13.220 -2.285 1.00 0.00 H new ATOM 0 HZ1 LYS B 123 -14.422 13.135 -4.316 1.00 0.00 H new ATOM 0 HZ2 LYS B 123 -12.932 12.994 -3.515 1.00 0.00 H new ATOM 0 HZ3 LYS B 123 -13.731 11.603 -4.073 1.00 0.00 H new ATOM 1588 N LEU B 124 -14.185 13.683 3.021 1.00 0.00 N ATOM 1589 CA LEU B 124 -14.260 12.879 4.222 1.00 0.00 C ATOM 1590 C LEU B 124 -14.686 13.723 5.414 1.00 0.00 C ATOM 1591 O LEU B 124 -15.636 13.375 6.109 1.00 0.00 O ATOM 1592 CB LEU B 124 -12.908 12.226 4.500 1.00 0.00 C ATOM 1593 CG LEU B 124 -12.533 11.071 3.569 1.00 0.00 C ATOM 1594 CD1 LEU B 124 -11.144 10.550 3.904 1.00 0.00 C ATOM 1595 CD2 LEU B 124 -13.554 9.963 3.685 1.00 0.00 C ATOM 0 H LEU B 124 -13.247 13.754 2.626 1.00 0.00 H new ATOM 0 HA LEU B 124 -15.008 12.102 4.068 1.00 0.00 H new ATOM 0 HB2 LEU B 124 -12.134 12.990 4.433 1.00 0.00 H new ATOM 0 HB3 LEU B 124 -12.905 11.859 5.526 1.00 0.00 H new ATOM 0 HG LEU B 124 -12.525 11.435 2.542 1.00 0.00 H new ATOM 0 HD11 LEU B 124 -10.892 9.729 3.233 1.00 0.00 H new ATOM 0 HD12 LEU B 124 -10.416 11.352 3.785 1.00 0.00 H new ATOM 0 HD13 LEU B 124 -11.127 10.195 4.934 1.00 0.00 H new ATOM 0 HD21 LEU B 124 -13.280 9.145 3.019 1.00 0.00 H new ATOM 0 HD22 LEU B 124 -13.583 9.601 4.713 1.00 0.00 H new ATOM 0 HD23 LEU B 124 -14.537 10.343 3.407 1.00 0.00 H new