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= -0.15 K(o=0.81,f=-0.78) USER MOD Set 1.2: B 110 TYR OH : rot -70:sc= 0.959 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -3.05! K(o=-3!,f=-1.1) USER MOD Single : A 22 GLN : amide:sc= -0.818 K(o=-0.82,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.779 K(o=-0.78,f=-0.0012) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -3.25! K(o=-3.3!,f=-0.037) USER MOD Single : A 30 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0324) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 107 ASN : amide:sc= -2.2 K(o=-2.2,f=-1.3) USER MOD Single : B 111 LYS NZ :NH3+ 169:sc= -0.0334 (180deg=-0.256) USER MOD Single : B 112 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0247) USER MOD Single : B 115 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : B 123 LYS NZ :NH3+ 180:sc=-0.00768 (180deg=-0.00768) USER MOD ----------------------------------------------------------------- ATOM 246 N LEU A 16 15.039 6.739 5.411 1.00 0.00 N ATOM 247 CA LEU A 16 14.393 6.703 4.104 1.00 0.00 C ATOM 248 C LEU A 16 13.387 5.562 4.037 1.00 0.00 C ATOM 249 O LEU A 16 12.275 5.729 3.527 1.00 0.00 O ATOM 250 CB LEU A 16 15.433 6.552 2.989 1.00 0.00 C ATOM 251 CG LEU A 16 14.904 6.736 1.566 1.00 0.00 C ATOM 252 CD1 LEU A 16 14.208 8.080 1.430 1.00 0.00 C ATOM 253 CD2 LEU A 16 16.041 6.614 0.566 1.00 0.00 C ATOM 0 HA LEU A 16 13.865 7.646 3.961 1.00 0.00 H new ATOM 0 HB2 LEU A 16 16.229 7.277 3.158 1.00 0.00 H new ATOM 0 HB3 LEU A 16 15.881 5.562 3.066 1.00 0.00 H new ATOM 0 HG LEU A 16 14.175 5.953 1.357 1.00 0.00 H new ATOM 0 HD11 LEU A 16 13.837 8.196 0.412 1.00 0.00 H new ATOM 0 HD12 LEU A 16 13.373 8.129 2.128 1.00 0.00 H new ATOM 0 HD13 LEU A 16 14.915 8.880 1.652 1.00 0.00 H new ATOM 0 HD21 LEU A 16 15.653 6.747 -0.444 1.00 0.00 H new ATOM 0 HD22 LEU A 16 16.789 7.380 0.771 1.00 0.00 H new ATOM 0 HD23 LEU A 16 16.498 5.628 0.653 1.00 0.00 H new ATOM 265 N VAL A 17 13.773 4.397 4.554 1.00 0.00 N ATOM 266 CA VAL A 17 12.857 3.265 4.607 1.00 0.00 C ATOM 267 C VAL A 17 11.684 3.623 5.500 1.00 0.00 C ATOM 268 O VAL A 17 10.535 3.361 5.168 1.00 0.00 O ATOM 269 CB VAL A 17 13.531 1.950 5.095 1.00 0.00 C ATOM 270 CG1 VAL A 17 14.964 1.883 4.616 1.00 0.00 C ATOM 271 CG2 VAL A 17 13.467 1.776 6.608 1.00 0.00 C ATOM 0 H VAL A 17 14.701 4.215 4.937 1.00 0.00 H new ATOM 0 HA VAL A 17 12.518 3.068 3.590 1.00 0.00 H new ATOM 0 HB VAL A 17 12.964 1.126 4.660 1.00 0.00 H new ATOM 0 HG11 VAL A 17 15.422 0.957 4.966 1.00 0.00 H new ATOM 0 HG12 VAL A 17 14.985 1.909 3.527 1.00 0.00 H new ATOM 0 HG13 VAL A 17 15.520 2.734 5.010 1.00 0.00 H new ATOM 0 HG21 VAL A 17 13.953 0.841 6.888 1.00 0.00 H new ATOM 0 HG22 VAL A 17 13.977 2.609 7.092 1.00 0.00 H new ATOM 0 HG23 VAL A 17 12.425 1.753 6.928 1.00 0.00 H new ATOM 281 N THR A 18 11.991 4.297 6.596 1.00 0.00 N ATOM 282 CA THR A 18 11.001 4.724 7.541 1.00 0.00 C ATOM 283 C THR A 18 9.991 5.657 6.876 1.00 0.00 C ATOM 284 O THR A 18 8.787 5.548 7.108 1.00 0.00 O ATOM 285 CB THR A 18 11.707 5.411 8.721 1.00 0.00 C ATOM 286 OG1 THR A 18 12.080 4.439 9.707 1.00 0.00 O ATOM 287 CG2 THR A 18 10.845 6.488 9.330 1.00 0.00 C ATOM 0 H THR A 18 12.944 4.560 6.847 1.00 0.00 H new ATOM 0 HA THR A 18 10.447 3.862 7.912 1.00 0.00 H new ATOM 0 HB THR A 18 12.609 5.891 8.342 1.00 0.00 H new ATOM 0 HG1 THR A 18 12.530 4.887 10.453 1.00 0.00 H new ATOM 0 HG21 THR A 18 11.376 6.952 10.161 1.00 0.00 H new ATOM 0 HG22 THR A 18 10.619 7.243 8.577 1.00 0.00 H new ATOM 0 HG23 THR A 18 9.916 6.049 9.693 1.00 0.00 H new ATOM 295 N GLU A 19 10.489 6.542 6.021 1.00 0.00 N ATOM 296 CA GLU A 19 9.638 7.490 5.324 1.00 0.00 C ATOM 297 C GLU A 19 8.550 6.783 4.531 1.00 0.00 C ATOM 298 O GLU A 19 7.385 7.162 4.613 1.00 0.00 O ATOM 299 CB GLU A 19 10.467 8.390 4.409 1.00 0.00 C ATOM 300 CG GLU A 19 11.351 9.355 5.179 1.00 0.00 C ATOM 301 CD GLU A 19 12.052 10.358 4.290 1.00 0.00 C ATOM 302 OE1 GLU A 19 13.195 10.095 3.858 1.00 0.00 O ATOM 303 OE2 GLU A 19 11.463 11.426 4.025 1.00 0.00 O ATOM 0 H GLU A 19 11.481 6.621 5.795 1.00 0.00 H new ATOM 0 HA GLU A 19 9.152 8.111 6.077 1.00 0.00 H new ATOM 0 HB2 GLU A 19 11.089 7.770 3.763 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.798 8.955 3.760 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.744 9.889 5.911 1.00 0.00 H new ATOM 0 HG3 GLU A 19 12.097 8.789 5.736 1.00 0.00 H new ATOM 310 N ASN A 20 8.914 5.738 3.793 1.00 0.00 N ATOM 311 CA ASN A 20 7.936 5.048 2.959 1.00 0.00 C ATOM 312 C ASN A 20 7.070 4.099 3.789 1.00 0.00 C ATOM 313 O ASN A 20 5.933 3.822 3.415 1.00 0.00 O ATOM 314 CB ASN A 20 8.590 4.309 1.779 1.00 0.00 C ATOM 315 CG ASN A 20 9.299 3.028 2.167 1.00 0.00 C ATOM 316 OD1 ASN A 20 8.689 1.966 2.238 1.00 0.00 O ATOM 317 ND2 ASN A 20 10.599 3.112 2.374 1.00 0.00 N ATOM 0 H ASN A 20 9.859 5.357 3.755 1.00 0.00 H new ATOM 0 HA ASN A 20 7.289 5.816 2.535 1.00 0.00 H new ATOM 0 HB2 ASN A 20 7.823 4.077 1.040 1.00 0.00 H new ATOM 0 HB3 ASN A 20 9.305 4.976 1.298 1.00 0.00 H new ATOM 0 HD21 ASN A 20 11.134 2.274 2.603 1.00 0.00 H new ATOM 0 HD22 ASN A 20 11.069 4.015 2.305 1.00 0.00 H new ATOM 324 N GLU A 21 7.594 3.613 4.914 1.00 0.00 N ATOM 325 CA GLU A 21 6.809 2.777 5.818 1.00 0.00 C ATOM 326 C GLU A 21 5.640 3.559 6.409 1.00 0.00 C ATOM 327 O GLU A 21 4.516 3.061 6.479 1.00 0.00 O ATOM 328 CB GLU A 21 7.691 2.266 6.950 1.00 0.00 C ATOM 329 CG GLU A 21 8.868 1.449 6.467 1.00 0.00 C ATOM 330 CD GLU A 21 8.534 -0.009 6.257 1.00 0.00 C ATOM 331 OE1 GLU A 21 8.528 -0.459 5.093 1.00 0.00 O ATOM 332 OE2 GLU A 21 8.280 -0.714 7.254 1.00 0.00 O ATOM 0 H GLU A 21 8.552 3.783 5.219 1.00 0.00 H new ATOM 0 HA GLU A 21 6.416 1.937 5.245 1.00 0.00 H new ATOM 0 HB2 GLU A 21 8.059 3.115 7.527 1.00 0.00 H new ATOM 0 HB3 GLU A 21 7.088 1.659 7.625 1.00 0.00 H new ATOM 0 HG2 GLU A 21 9.234 1.870 5.531 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.679 1.529 7.191 1.00 0.00 H new ATOM 339 N GLN A 22 5.918 4.787 6.832 1.00 0.00 N ATOM 340 CA GLN A 22 4.917 5.624 7.484 1.00 0.00 C ATOM 341 C GLN A 22 3.732 5.897 6.571 1.00 0.00 C ATOM 342 O GLN A 22 2.597 5.531 6.874 1.00 0.00 O ATOM 343 CB GLN A 22 5.525 6.962 7.914 1.00 0.00 C ATOM 344 CG GLN A 22 6.709 6.821 8.860 1.00 0.00 C ATOM 345 CD GLN A 22 7.285 8.152 9.308 1.00 0.00 C ATOM 346 OE1 GLN A 22 7.802 8.273 10.422 1.00 0.00 O ATOM 347 NE2 GLN A 22 7.220 9.157 8.447 1.00 0.00 N ATOM 0 H GLN A 22 6.833 5.227 6.734 1.00 0.00 H new ATOM 0 HA GLN A 22 4.570 5.076 8.360 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.844 7.508 7.026 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.754 7.562 8.398 1.00 0.00 H new ATOM 0 HG2 GLN A 22 6.398 6.254 9.738 1.00 0.00 H new ATOM 0 HG3 GLN A 22 7.491 6.242 8.368 1.00 0.00 H new ATOM 0 HE21 GLN A 22 6.785 9.020 7.535 1.00 0.00 H new ATOM 0 HE22 GLN A 22 7.605 10.068 8.696 1.00 0.00 H new ATOM 356 N LEU A 23 4.001 6.525 5.441 1.00 0.00 N ATOM 357 CA LEU A 23 2.939 7.068 4.623 1.00 0.00 C ATOM 358 C LEU A 23 2.238 6.002 3.783 1.00 0.00 C ATOM 359 O LEU A 23 1.112 6.216 3.344 1.00 0.00 O ATOM 360 CB LEU A 23 3.462 8.232 3.773 1.00 0.00 C ATOM 361 CG LEU A 23 4.107 7.897 2.427 1.00 0.00 C ATOM 362 CD1 LEU A 23 4.597 9.173 1.772 1.00 0.00 C ATOM 363 CD2 LEU A 23 5.256 6.923 2.578 1.00 0.00 C ATOM 0 H LEU A 23 4.941 6.670 5.073 1.00 0.00 H new ATOM 0 HA LEU A 23 2.173 7.458 5.293 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.630 8.911 3.586 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.193 8.780 4.368 1.00 0.00 H new ATOM 0 HG LEU A 23 3.352 7.420 1.802 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.057 8.936 0.813 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.755 9.847 1.614 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.332 9.654 2.418 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.685 6.712 1.599 1.00 0.00 H new ATOM 0 HD22 LEU A 23 6.019 7.358 3.223 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.892 5.996 3.021 1.00 0.00 H new ATOM 375 N GLN A 24 2.873 4.846 3.583 1.00 0.00 N ATOM 376 CA GLN A 24 2.201 3.743 2.899 1.00 0.00 C ATOM 377 C GLN A 24 1.041 3.255 3.760 1.00 0.00 C ATOM 378 O GLN A 24 -0.003 2.836 3.255 1.00 0.00 O ATOM 379 CB GLN A 24 3.165 2.588 2.593 1.00 0.00 C ATOM 380 CG GLN A 24 3.615 1.805 3.817 1.00 0.00 C ATOM 381 CD GLN A 24 4.558 0.666 3.477 1.00 0.00 C ATOM 382 OE1 GLN A 24 4.566 -0.365 4.150 1.00 0.00 O ATOM 383 NE2 GLN A 24 5.371 0.848 2.448 1.00 0.00 N ATOM 0 H GLN A 24 3.830 4.652 3.878 1.00 0.00 H new ATOM 0 HA GLN A 24 1.826 4.108 1.943 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.683 1.903 1.896 1.00 0.00 H new ATOM 0 HB3 GLN A 24 4.045 2.989 2.089 1.00 0.00 H new ATOM 0 HG2 GLN A 24 4.108 2.482 4.514 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.739 1.405 4.328 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.333 1.717 1.916 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.035 0.119 2.188 1.00 0.00 H new ATOM 392 N ARG A 25 1.234 3.351 5.071 1.00 0.00 N ATOM 393 CA ARG A 25 0.207 3.035 6.037 1.00 0.00 C ATOM 394 C ARG A 25 -0.873 4.107 5.993 1.00 0.00 C ATOM 395 O ARG A 25 -2.059 3.805 5.925 1.00 0.00 O ATOM 396 CB ARG A 25 0.843 2.960 7.430 1.00 0.00 C ATOM 397 CG ARG A 25 -0.025 3.536 8.529 1.00 0.00 C ATOM 398 CD ARG A 25 0.804 4.025 9.706 1.00 0.00 C ATOM 399 NE ARG A 25 1.617 2.960 10.297 1.00 0.00 N ATOM 400 CZ ARG A 25 2.118 3.004 11.534 1.00 0.00 C ATOM 401 NH1 ARG A 25 1.908 4.066 12.302 1.00 0.00 N ATOM 402 NH2 ARG A 25 2.834 1.984 11.997 1.00 0.00 N ATOM 0 H ARG A 25 2.115 3.653 5.488 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.251 2.073 5.805 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.064 1.918 7.663 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.794 3.492 7.414 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.614 4.362 8.131 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.729 2.778 8.871 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.455 4.835 9.377 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.142 4.438 10.467 1.00 0.00 H new ATOM 0 HE ARG A 25 1.812 2.135 9.730 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.362 4.852 11.948 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.292 4.096 13.246 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.000 1.168 11.407 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.217 2.017 12.942 1.00 0.00 H new ATOM 416 N LEU A 26 -0.435 5.362 6.003 1.00 0.00 N ATOM 417 CA LEU A 26 -1.333 6.512 5.971 1.00 0.00 C ATOM 418 C LEU A 26 -2.260 6.435 4.765 1.00 0.00 C ATOM 419 O LEU A 26 -3.435 6.805 4.839 1.00 0.00 O ATOM 420 CB LEU A 26 -0.502 7.796 5.949 1.00 0.00 C ATOM 421 CG LEU A 26 0.416 7.952 7.169 1.00 0.00 C ATOM 422 CD1 LEU A 26 1.330 9.155 7.033 1.00 0.00 C ATOM 423 CD2 LEU A 26 -0.407 8.059 8.443 1.00 0.00 C ATOM 0 H LEU A 26 0.554 5.611 6.034 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.959 6.511 6.863 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.105 7.811 5.043 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.173 8.653 5.897 1.00 0.00 H new ATOM 0 HG LEU A 26 1.043 7.062 7.224 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.964 9.232 7.916 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.954 9.039 6.147 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.729 10.060 6.938 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.259 8.169 9.298 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.063 8.927 8.380 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.008 7.158 8.565 1.00 0.00 H new ATOM 435 N ILE A 27 -1.721 5.934 3.663 1.00 0.00 N ATOM 436 CA ILE A 27 -2.508 5.655 2.475 1.00 0.00 C ATOM 437 C ILE A 27 -3.604 4.647 2.780 1.00 0.00 C ATOM 438 O ILE A 27 -4.784 4.937 2.606 1.00 0.00 O ATOM 439 CB ILE A 27 -1.622 5.095 1.349 1.00 0.00 C ATOM 440 CG1 ILE A 27 -0.635 6.152 0.880 1.00 0.00 C ATOM 441 CG2 ILE A 27 -2.465 4.594 0.184 1.00 0.00 C ATOM 442 CD1 ILE A 27 0.384 5.614 -0.087 1.00 0.00 C ATOM 0 H ILE A 27 -0.730 5.711 3.569 1.00 0.00 H new ATOM 0 HA ILE A 27 -2.955 6.595 2.152 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.064 4.247 1.746 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -1.182 6.968 0.407 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -0.121 6.572 1.745 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.812 4.204 -0.597 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.130 3.802 0.530 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -3.058 5.416 -0.216 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.060 6.415 -0.386 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.954 4.817 0.391 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -0.123 5.220 -0.968 1.00 0.00 H new ATOM 454 N THR A 28 -3.199 3.474 3.260 1.00 0.00 N ATOM 455 CA THR A 28 -4.128 2.373 3.496 1.00 0.00 C ATOM 456 C THR A 28 -5.274 2.788 4.431 1.00 0.00 C ATOM 457 O THR A 28 -6.403 2.333 4.262 1.00 0.00 O ATOM 458 CB THR A 28 -3.401 1.117 4.055 1.00 0.00 C ATOM 459 OG1 THR A 28 -4.005 -0.072 3.527 1.00 0.00 O ATOM 460 CG2 THR A 28 -3.452 1.057 5.578 1.00 0.00 C ATOM 0 H THR A 28 -2.229 3.261 3.494 1.00 0.00 H new ATOM 0 HA THR A 28 -4.557 2.113 2.528 1.00 0.00 H new ATOM 0 HB THR A 28 -2.357 1.186 3.748 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.542 -0.859 3.881 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.932 0.164 5.925 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.970 1.942 5.993 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.491 1.022 5.906 1.00 0.00 H new ATOM 468 N GLN A 29 -4.983 3.670 5.392 1.00 0.00 N ATOM 469 CA GLN A 29 -5.990 4.121 6.351 1.00 0.00 C ATOM 470 C GLN A 29 -7.071 4.926 5.643 1.00 0.00 C ATOM 471 O GLN A 29 -8.268 4.725 5.854 1.00 0.00 O ATOM 472 CB GLN A 29 -5.357 4.996 7.437 1.00 0.00 C ATOM 473 CG GLN A 29 -4.041 4.476 7.999 1.00 0.00 C ATOM 474 CD GLN A 29 -4.180 3.350 9.016 1.00 0.00 C ATOM 475 OE1 GLN A 29 -3.363 3.232 9.928 1.00 0.00 O ATOM 476 NE2 GLN A 29 -5.194 2.512 8.872 1.00 0.00 N ATOM 0 H GLN A 29 -4.060 4.084 5.525 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.428 3.236 6.812 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -5.191 5.993 7.028 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.068 5.102 8.257 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -3.423 4.126 7.173 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -3.509 5.305 8.466 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.854 2.637 8.105 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -5.315 1.741 9.528 1.00 0.00 H new ATOM 485 N LYS A 30 -6.634 5.849 4.807 1.00 0.00 N ATOM 486 CA LYS A 30 -7.551 6.673 4.038 1.00 0.00 C ATOM 487 C LYS A 30 -8.234 5.842 2.953 1.00 0.00 C ATOM 488 O LYS A 30 -9.442 5.947 2.756 1.00 0.00 O ATOM 489 CB LYS A 30 -6.807 7.861 3.428 1.00 0.00 C ATOM 490 CG LYS A 30 -6.151 8.762 4.467 1.00 0.00 C ATOM 491 CD LYS A 30 -7.148 9.218 5.526 1.00 0.00 C ATOM 492 CE LYS A 30 -6.542 10.248 6.470 1.00 0.00 C ATOM 493 NZ LYS A 30 -5.393 9.698 7.238 1.00 0.00 N ATOM 0 H LYS A 30 -5.647 6.048 4.642 1.00 0.00 H new ATOM 0 HA LYS A 30 -8.323 7.057 4.705 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -6.043 7.490 2.745 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -7.505 8.452 2.835 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.330 8.228 4.946 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -5.720 9.633 3.974 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.025 9.644 5.039 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -7.488 8.356 6.099 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.212 11.114 5.897 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -7.307 10.597 7.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.055 10.411 7.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.695 8.847 7.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.624 9.451 6.583 1.00 0.00 H new ATOM 507 N GLU A 31 -7.455 4.996 2.285 1.00 0.00 N ATOM 508 CA GLU A 31 -7.956 4.149 1.205 1.00 0.00 C ATOM 509 C GLU A 31 -9.139 3.294 1.644 1.00 0.00 C ATOM 510 O GLU A 31 -10.174 3.287 0.979 1.00 0.00 O ATOM 511 CB GLU A 31 -6.839 3.250 0.677 1.00 0.00 C ATOM 512 CG GLU A 31 -5.895 3.950 -0.285 1.00 0.00 C ATOM 513 CD GLU A 31 -6.438 4.011 -1.698 1.00 0.00 C ATOM 514 OE1 GLU A 31 -5.854 3.351 -2.586 1.00 0.00 O ATOM 515 OE2 GLU A 31 -7.455 4.698 -1.929 1.00 0.00 O ATOM 0 H GLU A 31 -6.460 4.878 2.476 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.302 4.812 0.412 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -6.265 2.866 1.520 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.283 2.390 0.175 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -5.706 4.963 0.071 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -4.937 3.430 -0.291 1.00 0.00 H new ATOM 522 N GLU A 32 -8.991 2.583 2.764 1.00 0.00 N ATOM 523 CA GLU A 32 -10.044 1.686 3.243 1.00 0.00 C ATOM 524 C GLU A 32 -11.349 2.443 3.488 1.00 0.00 C ATOM 525 O GLU A 32 -12.433 1.938 3.193 1.00 0.00 O ATOM 526 CB GLU A 32 -9.609 0.940 4.515 1.00 0.00 C ATOM 527 CG GLU A 32 -9.028 1.836 5.598 1.00 0.00 C ATOM 528 CD GLU A 32 -8.806 1.116 6.911 1.00 0.00 C ATOM 529 OE1 GLU A 32 -9.442 1.492 7.916 1.00 0.00 O ATOM 530 OE2 GLU A 32 -7.997 0.165 6.946 1.00 0.00 O ATOM 0 H GLU A 32 -8.158 2.610 3.352 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.220 0.948 2.460 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -10.469 0.408 4.922 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -8.868 0.188 4.245 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -8.080 2.246 5.251 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -9.699 2.679 5.762 1.00 0.00 H new ATOM 537 N LYS A 33 -11.243 3.664 4.002 1.00 0.00 N ATOM 538 CA LYS A 33 -12.425 4.476 4.265 1.00 0.00 C ATOM 539 C LYS A 33 -12.980 5.076 2.975 1.00 0.00 C ATOM 540 O LYS A 33 -14.197 5.156 2.792 1.00 0.00 O ATOM 541 CB LYS A 33 -12.107 5.576 5.280 1.00 0.00 C ATOM 542 CG LYS A 33 -11.817 5.039 6.673 1.00 0.00 C ATOM 543 CD LYS A 33 -11.630 6.156 7.690 1.00 0.00 C ATOM 544 CE LYS A 33 -10.358 6.949 7.439 1.00 0.00 C ATOM 545 NZ LYS A 33 -10.175 8.027 8.446 1.00 0.00 N ATOM 0 H LYS A 33 -10.358 4.110 4.243 1.00 0.00 H new ATOM 0 HA LYS A 33 -13.191 3.827 4.688 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -11.246 6.146 4.931 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -12.948 6.268 5.332 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -12.636 4.394 6.990 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -10.919 4.422 6.643 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -12.488 6.827 7.653 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -11.600 5.731 8.693 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -9.500 6.278 7.464 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -10.392 7.385 6.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -9.297 8.546 8.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -10.982 8.681 8.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -10.117 7.608 9.396 1.00 0.00 H new ATOM 559 N ILE A 34 -12.092 5.484 2.072 1.00 0.00 N ATOM 560 CA ILE A 34 -12.512 6.029 0.785 1.00 0.00 C ATOM 561 C ILE A 34 -13.214 4.956 -0.048 1.00 0.00 C ATOM 562 O ILE A 34 -14.116 5.259 -0.827 1.00 0.00 O ATOM 563 CB ILE A 34 -11.327 6.624 -0.013 1.00 0.00 C ATOM 564 CG1 ILE A 34 -10.768 7.851 0.705 1.00 0.00 C ATOM 565 CG2 ILE A 34 -11.770 6.998 -1.418 1.00 0.00 C ATOM 566 CD1 ILE A 34 -9.368 8.229 0.263 1.00 0.00 C ATOM 0 H ILE A 34 -11.082 5.448 2.207 1.00 0.00 H new ATOM 0 HA ILE A 34 -13.210 6.840 0.995 1.00 0.00 H new ATOM 0 HB ILE A 34 -10.543 5.870 -0.082 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -11.434 8.696 0.534 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -10.762 7.662 1.778 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -10.926 7.415 -1.967 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -12.134 6.109 -1.933 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -12.568 7.738 -1.363 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -9.037 9.109 0.815 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -8.688 7.400 0.460 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -9.371 8.451 -0.804 1.00 0.00 H new ATOM 578 N ARG A 35 -12.809 3.701 0.137 1.00 0.00 N ATOM 579 CA ARG A 35 -13.447 2.582 -0.549 1.00 0.00 C ATOM 580 C ARG A 35 -14.937 2.566 -0.254 1.00 0.00 C ATOM 581 O ARG A 35 -15.764 2.441 -1.159 1.00 0.00 O ATOM 582 CB ARG A 35 -12.844 1.248 -0.116 1.00 0.00 C ATOM 583 CG ARG A 35 -11.425 1.015 -0.604 1.00 0.00 C ATOM 584 CD ARG A 35 -10.972 -0.407 -0.318 1.00 0.00 C ATOM 585 NE ARG A 35 -11.875 -1.393 -0.911 1.00 0.00 N ATOM 586 CZ ARG A 35 -11.670 -2.708 -0.885 1.00 0.00 C ATOM 587 NH1 ARG A 35 -10.584 -3.205 -0.301 1.00 0.00 N ATOM 588 NH2 ARG A 35 -12.555 -3.523 -1.443 1.00 0.00 N ATOM 0 H ARG A 35 -12.043 3.435 0.756 1.00 0.00 H new ATOM 0 HA ARG A 35 -13.279 2.715 -1.618 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -12.855 1.194 0.973 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -13.478 0.440 -0.481 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -11.370 1.209 -1.675 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -10.750 1.719 -0.118 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -9.965 -0.554 -0.710 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -10.921 -0.563 0.760 1.00 0.00 H new ATOM 0 HE ARG A 35 -12.717 -1.051 -1.375 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -9.904 -2.578 0.129 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -10.431 -4.213 -0.283 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -13.389 -3.142 -1.890 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -12.402 -4.531 -1.425 1.00 0.00 H new ATOM 602 N VAL A 36 -15.265 2.711 1.021 1.00 0.00 N ATOM 603 CA VAL A 36 -16.650 2.724 1.453 1.00 0.00 C ATOM 604 C VAL A 36 -17.358 3.955 0.914 1.00 0.00 C ATOM 605 O VAL A 36 -18.519 3.894 0.520 1.00 0.00 O ATOM 606 CB VAL A 36 -16.762 2.707 2.982 1.00 0.00 C ATOM 607 CG1 VAL A 36 -18.196 2.423 3.399 1.00 0.00 C ATOM 608 CG2 VAL A 36 -15.798 1.687 3.569 1.00 0.00 C ATOM 0 H VAL A 36 -14.587 2.821 1.775 1.00 0.00 H new ATOM 0 HA VAL A 36 -17.123 1.824 1.060 1.00 0.00 H new ATOM 0 HB VAL A 36 -16.488 3.687 3.372 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -18.263 2.413 4.487 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -18.851 3.199 3.002 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -18.503 1.453 3.008 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -15.887 1.685 4.655 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -16.037 0.696 3.183 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -14.777 1.948 3.290 1.00 0.00 H new ATOM 1223 N VAL B 103 13.851 3.160 -2.442 1.00 0.00 N ATOM 1224 CA VAL B 103 13.239 3.533 -1.177 1.00 0.00 C ATOM 1225 C VAL B 103 12.748 4.983 -1.216 1.00 0.00 C ATOM 1226 O VAL B 103 11.634 5.280 -0.775 1.00 0.00 O ATOM 1227 CB VAL B 103 14.226 3.342 -0.009 1.00 0.00 C ATOM 1228 CG1 VAL B 103 13.518 3.445 1.319 1.00 0.00 C ATOM 1229 CG2 VAL B 103 14.932 2.005 -0.107 1.00 0.00 C ATOM 0 HA VAL B 103 12.382 2.878 -1.018 1.00 0.00 H new ATOM 0 HB VAL B 103 14.968 4.138 -0.076 1.00 0.00 H new ATOM 0 HG11 VAL B 103 14.237 3.307 2.126 1.00 0.00 H new ATOM 0 HG12 VAL B 103 13.056 4.428 1.410 1.00 0.00 H new ATOM 0 HG13 VAL B 103 12.749 2.675 1.382 1.00 0.00 H new ATOM 0 HG21 VAL B 103 15.623 1.896 0.729 1.00 0.00 H new ATOM 0 HG22 VAL B 103 14.196 1.202 -0.077 1.00 0.00 H new ATOM 0 HG23 VAL B 103 15.486 1.954 -1.044 1.00 0.00 H new ATOM 1239 N GLU B 104 13.575 5.882 -1.748 1.00 0.00 N ATOM 1240 CA GLU B 104 13.183 7.284 -1.891 1.00 0.00 C ATOM 1241 C GLU B 104 12.007 7.447 -2.850 1.00 0.00 C ATOM 1242 O GLU B 104 11.076 8.201 -2.561 1.00 0.00 O ATOM 1243 CB GLU B 104 14.357 8.163 -2.334 1.00 0.00 C ATOM 1244 CG GLU B 104 15.317 7.473 -3.276 1.00 0.00 C ATOM 1245 CD GLU B 104 16.233 8.440 -3.993 1.00 0.00 C ATOM 1246 OE1 GLU B 104 17.336 8.717 -3.481 1.00 0.00 O ATOM 1247 OE2 GLU B 104 15.851 8.934 -5.076 1.00 0.00 O ATOM 0 H GLU B 104 14.514 5.667 -2.085 1.00 0.00 H new ATOM 0 HA GLU B 104 12.865 7.619 -0.904 1.00 0.00 H new ATOM 0 HB2 GLU B 104 13.966 9.057 -2.820 1.00 0.00 H new ATOM 0 HB3 GLU B 104 14.904 8.494 -1.451 1.00 0.00 H new ATOM 0 HG2 GLU B 104 15.919 6.758 -2.715 1.00 0.00 H new ATOM 0 HG3 GLU B 104 14.750 6.903 -4.012 1.00 0.00 H new ATOM 1254 N VAL B 105 12.029 6.744 -3.982 1.00 0.00 N ATOM 1255 CA VAL B 105 10.898 6.798 -4.903 1.00 0.00 C ATOM 1256 C VAL B 105 9.644 6.262 -4.224 1.00 0.00 C ATOM 1257 O VAL B 105 8.583 6.853 -4.346 1.00 0.00 O ATOM 1258 CB VAL B 105 11.154 6.063 -6.253 1.00 0.00 C ATOM 1259 CG1 VAL B 105 12.102 4.899 -6.091 1.00 0.00 C ATOM 1260 CG2 VAL B 105 9.861 5.569 -6.873 1.00 0.00 C ATOM 0 H VAL B 105 12.799 6.144 -4.278 1.00 0.00 H new ATOM 0 HA VAL B 105 10.756 7.848 -5.160 1.00 0.00 H new ATOM 0 HB VAL B 105 11.611 6.797 -6.917 1.00 0.00 H new ATOM 0 HG11 VAL B 105 12.252 4.415 -7.056 1.00 0.00 H new ATOM 0 HG12 VAL B 105 13.059 5.259 -5.712 1.00 0.00 H new ATOM 0 HG13 VAL B 105 11.680 4.181 -5.387 1.00 0.00 H new ATOM 0 HG21 VAL B 105 10.079 5.062 -7.813 1.00 0.00 H new ATOM 0 HG22 VAL B 105 9.372 4.874 -6.190 1.00 0.00 H new ATOM 0 HG23 VAL B 105 9.201 6.416 -7.062 1.00 0.00 H new ATOM 1270 N GLN B 106 9.775 5.174 -3.472 1.00 0.00 N ATOM 1271 CA GLN B 106 8.641 4.630 -2.731 1.00 0.00 C ATOM 1272 C GLN B 106 8.065 5.679 -1.782 1.00 0.00 C ATOM 1273 O GLN B 106 6.853 5.874 -1.726 1.00 0.00 O ATOM 1274 CB GLN B 106 9.052 3.367 -1.967 1.00 0.00 C ATOM 1275 CG GLN B 106 9.200 2.151 -2.868 1.00 0.00 C ATOM 1276 CD GLN B 106 7.894 1.738 -3.517 1.00 0.00 C ATOM 1277 OE1 GLN B 106 7.164 0.905 -2.987 1.00 0.00 O ATOM 1278 NE2 GLN B 106 7.582 2.327 -4.664 1.00 0.00 N ATOM 0 H GLN B 106 10.646 4.655 -3.359 1.00 0.00 H new ATOM 0 HA GLN B 106 7.863 4.356 -3.444 1.00 0.00 H new ATOM 0 HB2 GLN B 106 9.996 3.550 -1.454 1.00 0.00 H new ATOM 0 HB3 GLN B 106 8.308 3.155 -1.199 1.00 0.00 H new ATOM 0 HG2 GLN B 106 9.934 2.367 -3.644 1.00 0.00 H new ATOM 0 HG3 GLN B 106 9.590 1.317 -2.284 1.00 0.00 H new ATOM 0 HE21 GLN B 106 8.215 3.014 -5.073 1.00 0.00 H new ATOM 0 HE22 GLN B 106 6.709 2.092 -5.137 1.00 0.00 H new ATOM 1287 N ASN B 107 8.947 6.368 -1.065 1.00 0.00 N ATOM 1288 CA ASN B 107 8.544 7.468 -0.186 1.00 0.00 C ATOM 1289 C ASN B 107 7.759 8.526 -0.967 1.00 0.00 C ATOM 1290 O ASN B 107 6.697 8.973 -0.540 1.00 0.00 O ATOM 1291 CB ASN B 107 9.785 8.105 0.450 1.00 0.00 C ATOM 1292 CG ASN B 107 9.473 9.353 1.262 1.00 0.00 C ATOM 1293 OD1 ASN B 107 10.260 10.300 1.276 1.00 0.00 O ATOM 1294 ND2 ASN B 107 8.345 9.364 1.958 1.00 0.00 N ATOM 0 H ASN B 107 9.950 6.185 -1.074 1.00 0.00 H new ATOM 0 HA ASN B 107 7.900 7.068 0.597 1.00 0.00 H new ATOM 0 HB2 ASN B 107 10.270 7.373 1.095 1.00 0.00 H new ATOM 0 HB3 ASN B 107 10.497 8.360 -0.335 1.00 0.00 H new ATOM 0 HD21 ASN B 107 8.106 10.175 2.529 1.00 0.00 H new ATOM 0 HD22 ASN B 107 7.716 8.562 1.923 1.00 0.00 H new ATOM 1301 N ARG B 108 8.279 8.890 -2.125 1.00 0.00 N ATOM 1302 CA ARG B 108 7.717 9.968 -2.929 1.00 0.00 C ATOM 1303 C ARG B 108 6.423 9.563 -3.638 1.00 0.00 C ATOM 1304 O ARG B 108 5.467 10.337 -3.682 1.00 0.00 O ATOM 1305 CB ARG B 108 8.764 10.429 -3.935 1.00 0.00 C ATOM 1306 CG ARG B 108 9.900 11.194 -3.279 1.00 0.00 C ATOM 1307 CD ARG B 108 11.053 11.437 -4.234 1.00 0.00 C ATOM 1308 NE ARG B 108 12.150 12.145 -3.577 1.00 0.00 N ATOM 1309 CZ ARG B 108 13.442 11.919 -3.817 1.00 0.00 C ATOM 1310 NH1 ARG B 108 13.810 10.999 -4.698 1.00 0.00 N ATOM 1311 NH2 ARG B 108 14.364 12.613 -3.167 1.00 0.00 N ATOM 0 H ARG B 108 9.102 8.450 -2.537 1.00 0.00 H new ATOM 0 HA ARG B 108 7.452 10.787 -2.261 1.00 0.00 H new ATOM 0 HB2 ARG B 108 9.168 9.562 -4.458 1.00 0.00 H new ATOM 0 HB3 ARG B 108 8.289 11.061 -4.685 1.00 0.00 H new ATOM 0 HG2 ARG B 108 9.527 12.150 -2.911 1.00 0.00 H new ATOM 0 HG3 ARG B 108 10.259 10.637 -2.413 1.00 0.00 H new ATOM 0 HD2 ARG B 108 11.413 10.484 -4.621 1.00 0.00 H new ATOM 0 HD3 ARG B 108 10.704 12.017 -5.088 1.00 0.00 H new ATOM 0 HE ARG B 108 11.911 12.859 -2.889 1.00 0.00 H new ATOM 0 HH11 ARG B 108 13.103 10.459 -5.197 1.00 0.00 H new ATOM 0 HH12 ARG B 108 14.800 10.831 -4.877 1.00 0.00 H new ATOM 0 HH21 ARG B 108 14.085 13.318 -2.485 1.00 0.00 H new ATOM 0 HH22 ARG B 108 15.353 12.442 -3.349 1.00 0.00 H new ATOM 1325 N VAL B 109 6.404 8.366 -4.204 1.00 0.00 N ATOM 1326 CA VAL B 109 5.213 7.846 -4.877 1.00 0.00 C ATOM 1327 C VAL B 109 4.032 7.770 -3.918 1.00 0.00 C ATOM 1328 O VAL B 109 2.937 8.236 -4.230 1.00 0.00 O ATOM 1329 CB VAL B 109 5.454 6.446 -5.478 1.00 0.00 C ATOM 1330 CG1 VAL B 109 4.184 5.906 -6.120 1.00 0.00 C ATOM 1331 CG2 VAL B 109 6.582 6.490 -6.493 1.00 0.00 C ATOM 0 H VAL B 109 7.202 7.730 -4.213 1.00 0.00 H new ATOM 0 HA VAL B 109 4.988 8.542 -5.685 1.00 0.00 H new ATOM 0 HB VAL B 109 5.740 5.774 -4.669 1.00 0.00 H new ATOM 0 HG11 VAL B 109 4.379 4.918 -6.537 1.00 0.00 H new ATOM 0 HG12 VAL B 109 3.398 5.834 -5.368 1.00 0.00 H new ATOM 0 HG13 VAL B 109 3.864 6.579 -6.916 1.00 0.00 H new ATOM 0 HG21 VAL B 109 6.738 5.494 -6.907 1.00 0.00 H new ATOM 0 HG22 VAL B 109 6.322 7.180 -7.296 1.00 0.00 H new ATOM 0 HG23 VAL B 109 7.497 6.828 -6.006 1.00 0.00 H new ATOM 1341 N TYR B 110 4.268 7.194 -2.746 1.00 0.00 N ATOM 1342 CA TYR B 110 3.222 7.067 -1.741 1.00 0.00 C ATOM 1343 C TYR B 110 2.738 8.442 -1.289 1.00 0.00 C ATOM 1344 O TYR B 110 1.580 8.613 -0.908 1.00 0.00 O ATOM 1345 CB TYR B 110 3.717 6.261 -0.538 1.00 0.00 C ATOM 1346 CG TYR B 110 3.982 4.798 -0.827 1.00 0.00 C ATOM 1347 CD1 TYR B 110 4.986 4.114 -0.155 1.00 0.00 C ATOM 1348 CD2 TYR B 110 3.229 4.100 -1.763 1.00 0.00 C ATOM 1349 CE1 TYR B 110 5.232 2.778 -0.409 1.00 0.00 C ATOM 1350 CE2 TYR B 110 3.468 2.766 -2.022 1.00 0.00 C ATOM 1351 CZ TYR B 110 4.469 2.109 -1.343 1.00 0.00 C ATOM 1352 OH TYR B 110 4.710 0.780 -1.599 1.00 0.00 O ATOM 0 H TYR B 110 5.171 6.809 -2.469 1.00 0.00 H new ATOM 0 HA TYR B 110 2.386 6.534 -2.194 1.00 0.00 H new ATOM 0 HB2 TYR B 110 4.634 6.716 -0.165 1.00 0.00 H new ATOM 0 HB3 TYR B 110 2.978 6.332 0.260 1.00 0.00 H new ATOM 0 HD1 TYR B 110 5.584 4.634 0.578 1.00 0.00 H new ATOM 0 HD2 TYR B 110 2.442 4.611 -2.298 1.00 0.00 H new ATOM 0 HE1 TYR B 110 6.018 2.260 0.121 1.00 0.00 H new ATOM 0 HE2 TYR B 110 2.873 2.240 -2.754 1.00 0.00 H new ATOM 0 HH TYR B 110 5.562 0.688 -2.075 1.00 0.00 H new ATOM 1362 N LYS B 111 3.630 9.423 -1.346 1.00 0.00 N ATOM 1363 CA LYS B 111 3.284 10.788 -0.981 1.00 0.00 C ATOM 1364 C LYS B 111 2.319 11.360 -2.014 1.00 0.00 C ATOM 1365 O LYS B 111 1.351 12.037 -1.667 1.00 0.00 O ATOM 1366 CB LYS B 111 4.550 11.649 -0.879 1.00 0.00 C ATOM 1367 CG LYS B 111 4.480 12.745 0.179 1.00 0.00 C ATOM 1368 CD LYS B 111 3.485 13.836 -0.181 1.00 0.00 C ATOM 1369 CE LYS B 111 3.384 14.884 0.915 1.00 0.00 C ATOM 1370 NZ LYS B 111 4.703 15.499 1.217 1.00 0.00 N ATOM 0 H LYS B 111 4.598 9.297 -1.642 1.00 0.00 H new ATOM 0 HA LYS B 111 2.797 10.790 -0.006 1.00 0.00 H new ATOM 0 HB2 LYS B 111 5.399 11.002 -0.659 1.00 0.00 H new ATOM 0 HB3 LYS B 111 4.742 12.108 -1.849 1.00 0.00 H new ATOM 0 HG2 LYS B 111 4.201 12.305 1.136 1.00 0.00 H new ATOM 0 HG3 LYS B 111 5.468 13.186 0.307 1.00 0.00 H new ATOM 0 HD2 LYS B 111 3.788 14.312 -1.114 1.00 0.00 H new ATOM 0 HD3 LYS B 111 2.504 13.393 -0.353 1.00 0.00 H new ATOM 0 HE2 LYS B 111 2.682 15.661 0.611 1.00 0.00 H new ATOM 0 HE3 LYS B 111 2.981 14.427 1.819 1.00 0.00 H new ATOM 0 HZ1 LYS B 111 4.567 16.330 1.828 1.00 0.00 H new ATOM 0 HZ2 LYS B 111 5.306 14.806 1.704 1.00 0.00 H new ATOM 0 HZ3 LYS B 111 5.160 15.793 0.330 1.00 0.00 H new ATOM 1384 N LYS B 112 2.581 11.054 -3.281 1.00 0.00 N ATOM 1385 CA LYS B 112 1.703 11.459 -4.372 1.00 0.00 C ATOM 1386 C LYS B 112 0.296 10.926 -4.152 1.00 0.00 C ATOM 1387 O LYS B 112 -0.687 11.634 -4.389 1.00 0.00 O ATOM 1388 CB LYS B 112 2.236 10.941 -5.705 1.00 0.00 C ATOM 1389 CG LYS B 112 3.518 11.613 -6.161 1.00 0.00 C ATOM 1390 CD LYS B 112 4.178 10.843 -7.292 1.00 0.00 C ATOM 1391 CE LYS B 112 3.233 10.622 -8.465 1.00 0.00 C ATOM 1392 NZ LYS B 112 2.778 11.903 -9.070 1.00 0.00 N ATOM 0 H LYS B 112 3.400 10.523 -3.578 1.00 0.00 H new ATOM 0 HA LYS B 112 1.674 12.548 -4.394 1.00 0.00 H new ATOM 0 HB2 LYS B 112 2.410 9.868 -5.623 1.00 0.00 H new ATOM 0 HB3 LYS B 112 1.472 11.082 -6.470 1.00 0.00 H new ATOM 0 HG2 LYS B 112 3.300 12.629 -6.490 1.00 0.00 H new ATOM 0 HG3 LYS B 112 4.208 11.691 -5.321 1.00 0.00 H new ATOM 0 HD2 LYS B 112 5.058 11.387 -7.634 1.00 0.00 H new ATOM 0 HD3 LYS B 112 4.524 9.879 -6.920 1.00 0.00 H new ATOM 0 HE2 LYS B 112 3.734 10.021 -9.224 1.00 0.00 H new ATOM 0 HE3 LYS B 112 2.366 10.053 -8.129 1.00 0.00 H new ATOM 0 HZ1 LYS B 112 2.206 11.704 -9.915 1.00 0.00 H new ATOM 0 HZ2 LYS B 112 2.205 12.429 -8.380 1.00 0.00 H new ATOM 0 HZ3 LYS B 112 3.605 12.473 -9.339 1.00 0.00 H new ATOM 1406 N GLU B 113 0.210 9.678 -3.691 1.00 0.00 N ATOM 1407 CA GLU B 113 -1.075 9.045 -3.443 1.00 0.00 C ATOM 1408 C GLU B 113 -1.859 9.820 -2.395 1.00 0.00 C ATOM 1409 O GLU B 113 -3.004 10.181 -2.624 1.00 0.00 O ATOM 1410 CB GLU B 113 -0.911 7.592 -2.981 1.00 0.00 C ATOM 1411 CG GLU B 113 -0.021 6.745 -3.877 1.00 0.00 C ATOM 1412 CD GLU B 113 -0.289 5.259 -3.723 1.00 0.00 C ATOM 1413 OE1 GLU B 113 -1.432 4.822 -3.986 1.00 0.00 O ATOM 1414 OE2 GLU B 113 0.643 4.515 -3.362 1.00 0.00 O ATOM 0 H GLU B 113 1.017 9.090 -3.483 1.00 0.00 H new ATOM 0 HA GLU B 113 -1.622 9.048 -4.386 1.00 0.00 H new ATOM 0 HB2 GLU B 113 -0.499 7.589 -1.972 1.00 0.00 H new ATOM 0 HB3 GLU B 113 -1.896 7.128 -2.924 1.00 0.00 H new ATOM 0 HG2 GLU B 113 -0.177 7.033 -4.916 1.00 0.00 H new ATOM 0 HG3 GLU B 113 1.024 6.949 -3.643 1.00 0.00 H new ATOM 1421 N ILE B 114 -1.228 10.093 -1.256 1.00 0.00 N ATOM 1422 CA ILE B 114 -1.896 10.766 -0.145 1.00 0.00 C ATOM 1423 C ILE B 114 -2.460 12.126 -0.544 1.00 0.00 C ATOM 1424 O ILE B 114 -3.521 12.516 -0.076 1.00 0.00 O ATOM 1425 CB ILE B 114 -0.944 10.932 1.050 1.00 0.00 C ATOM 1426 CG1 ILE B 114 -0.456 9.560 1.497 1.00 0.00 C ATOM 1427 CG2 ILE B 114 -1.633 11.657 2.200 1.00 0.00 C ATOM 1428 CD1 ILE B 114 0.585 9.616 2.583 1.00 0.00 C ATOM 0 H ILE B 114 -0.252 9.858 -1.078 1.00 0.00 H new ATOM 0 HA ILE B 114 -2.732 10.129 0.144 1.00 0.00 H new ATOM 0 HB ILE B 114 -0.091 11.537 0.743 1.00 0.00 H new ATOM 0 HG12 ILE B 114 -1.307 8.978 1.851 1.00 0.00 H new ATOM 0 HG13 ILE B 114 -0.044 9.032 0.637 1.00 0.00 H new ATOM 0 HG21 ILE B 114 -0.938 11.761 3.033 1.00 0.00 H new ATOM 0 HG22 ILE B 114 -1.953 12.645 1.868 1.00 0.00 H new ATOM 0 HG23 ILE B 114 -2.502 11.084 2.523 1.00 0.00 H new ATOM 0 HD11 ILE B 114 0.886 8.603 2.851 1.00 0.00 H new ATOM 0 HD12 ILE B 114 1.453 10.170 2.226 1.00 0.00 H new ATOM 0 HD13 ILE B 114 0.171 10.115 3.459 1.00 0.00 H new ATOM 1440 N GLN B 115 -1.764 12.840 -1.415 1.00 0.00 N ATOM 1441 CA GLN B 115 -2.240 14.142 -1.864 1.00 0.00 C ATOM 1442 C GLN B 115 -3.477 13.973 -2.734 1.00 0.00 C ATOM 1443 O GLN B 115 -4.436 14.745 -2.647 1.00 0.00 O ATOM 1444 CB GLN B 115 -1.143 14.864 -2.628 1.00 0.00 C ATOM 1445 CG GLN B 115 0.169 14.891 -1.874 1.00 0.00 C ATOM 1446 CD GLN B 115 1.205 15.776 -2.530 1.00 0.00 C ATOM 1447 OE1 GLN B 115 1.979 15.321 -3.370 1.00 0.00 O ATOM 1448 NE2 GLN B 115 1.226 17.043 -2.152 1.00 0.00 N ATOM 0 H GLN B 115 -0.877 12.545 -1.822 1.00 0.00 H new ATOM 0 HA GLN B 115 -2.507 14.743 -0.995 1.00 0.00 H new ATOM 0 HB2 GLN B 115 -0.994 14.376 -3.591 1.00 0.00 H new ATOM 0 HB3 GLN B 115 -1.461 15.886 -2.834 1.00 0.00 H new ATOM 0 HG2 GLN B 115 -0.009 15.241 -0.857 1.00 0.00 H new ATOM 0 HG3 GLN B 115 0.560 13.876 -1.798 1.00 0.00 H new ATOM 0 HE21 GLN B 115 0.564 17.377 -1.451 1.00 0.00 H new ATOM 0 HE22 GLN B 115 1.904 17.686 -2.561 1.00 0.00 H new ATOM 1457 N ALA B 116 -3.451 12.943 -3.562 1.00 0.00 N ATOM 1458 CA ALA B 116 -4.611 12.569 -4.358 1.00 0.00 C ATOM 1459 C ALA B 116 -5.748 12.138 -3.442 1.00 0.00 C ATOM 1460 O ALA B 116 -6.898 12.543 -3.612 1.00 0.00 O ATOM 1461 CB ALA B 116 -4.251 11.444 -5.313 1.00 0.00 C ATOM 0 H ALA B 116 -2.635 12.347 -3.702 1.00 0.00 H new ATOM 0 HA ALA B 116 -4.934 13.431 -4.942 1.00 0.00 H new ATOM 0 HB1 ALA B 116 -5.127 11.173 -5.903 1.00 0.00 H new ATOM 0 HB2 ALA B 116 -3.453 11.773 -5.979 1.00 0.00 H new ATOM 0 HB3 ALA B 116 -3.915 10.577 -4.744 1.00 0.00 H new ATOM 1467 N LEU B 117 -5.395 11.333 -2.449 1.00 0.00 N ATOM 1468 CA LEU B 117 -6.344 10.834 -1.470 1.00 0.00 C ATOM 1469 C LEU B 117 -6.880 11.968 -0.613 1.00 0.00 C ATOM 1470 O LEU B 117 -7.974 11.877 -0.081 1.00 0.00 O ATOM 1471 CB LEU B 117 -5.677 9.782 -0.579 1.00 0.00 C ATOM 1472 CG LEU B 117 -5.085 8.590 -1.328 1.00 0.00 C ATOM 1473 CD1 LEU B 117 -4.296 7.703 -0.388 1.00 0.00 C ATOM 1474 CD2 LEU B 117 -6.175 7.791 -2.017 1.00 0.00 C ATOM 0 H LEU B 117 -4.439 11.008 -2.302 1.00 0.00 H new ATOM 0 HA LEU B 117 -7.177 10.378 -2.004 1.00 0.00 H new ATOM 0 HB2 LEU B 117 -4.885 10.262 -0.005 1.00 0.00 H new ATOM 0 HB3 LEU B 117 -6.412 9.414 0.137 1.00 0.00 H new ATOM 0 HG LEU B 117 -4.407 8.975 -2.090 1.00 0.00 H new ATOM 0 HD11 LEU B 117 -3.884 6.860 -0.943 1.00 0.00 H new ATOM 0 HD12 LEU B 117 -3.483 8.277 0.057 1.00 0.00 H new ATOM 0 HD13 LEU B 117 -4.952 7.332 0.399 1.00 0.00 H new ATOM 0 HD21 LEU B 117 -5.730 6.947 -2.544 1.00 0.00 H new ATOM 0 HD22 LEU B 117 -6.881 7.422 -1.273 1.00 0.00 H new ATOM 0 HD23 LEU B 117 -6.698 8.429 -2.730 1.00 0.00 H new ATOM 1486 N ASP B 118 -6.104 13.035 -0.487 1.00 0.00 N ATOM 1487 CA ASP B 118 -6.522 14.201 0.284 1.00 0.00 C ATOM 1488 C ASP B 118 -7.773 14.822 -0.328 1.00 0.00 C ATOM 1489 O ASP B 118 -8.625 15.358 0.380 1.00 0.00 O ATOM 1490 CB ASP B 118 -5.395 15.232 0.361 1.00 0.00 C ATOM 1491 CG ASP B 118 -5.796 16.474 1.134 1.00 0.00 C ATOM 1492 OD1 ASP B 118 -6.172 17.483 0.492 1.00 0.00 O ATOM 1493 OD2 ASP B 118 -5.734 16.453 2.381 1.00 0.00 O ATOM 0 H ASP B 118 -5.179 13.119 -0.909 1.00 0.00 H new ATOM 0 HA ASP B 118 -6.756 13.876 1.298 1.00 0.00 H new ATOM 0 HB2 ASP B 118 -4.524 14.779 0.834 1.00 0.00 H new ATOM 0 HB3 ASP B 118 -5.097 15.516 -0.648 1.00 0.00 H new ATOM 1498 N ALA B 119 -7.890 14.730 -1.649 1.00 0.00 N ATOM 1499 CA ALA B 119 -9.110 15.145 -2.332 1.00 0.00 C ATOM 1500 C ALA B 119 -10.274 14.268 -1.881 1.00 0.00 C ATOM 1501 O ALA B 119 -11.390 14.741 -1.650 1.00 0.00 O ATOM 1502 CB ALA B 119 -8.934 15.065 -3.841 1.00 0.00 C ATOM 0 H ALA B 119 -7.159 14.374 -2.265 1.00 0.00 H new ATOM 0 HA ALA B 119 -9.325 16.182 -2.073 1.00 0.00 H new ATOM 0 HB1 ALA B 119 -9.855 15.379 -4.332 1.00 0.00 H new ATOM 0 HB2 ALA B 119 -8.118 15.720 -4.147 1.00 0.00 H new ATOM 0 HB3 ALA B 119 -8.702 14.039 -4.126 1.00 0.00 H new ATOM 1508 N GLU B 120 -9.994 12.983 -1.735 1.00 0.00 N ATOM 1509 CA GLU B 120 -10.973 12.045 -1.230 1.00 0.00 C ATOM 1510 C GLU B 120 -11.226 12.277 0.259 1.00 0.00 C ATOM 1511 O GLU B 120 -12.295 11.977 0.766 1.00 0.00 O ATOM 1512 CB GLU B 120 -10.521 10.612 -1.474 1.00 0.00 C ATOM 1513 CG GLU B 120 -10.797 10.081 -2.873 1.00 0.00 C ATOM 1514 CD GLU B 120 -10.156 10.894 -3.980 1.00 0.00 C ATOM 1515 OE1 GLU B 120 -10.718 11.944 -4.352 1.00 0.00 O ATOM 1516 OE2 GLU B 120 -9.107 10.468 -4.502 1.00 0.00 O ATOM 0 H GLU B 120 -9.090 12.568 -1.962 1.00 0.00 H new ATOM 0 HA GLU B 120 -11.907 12.208 -1.768 1.00 0.00 H new ATOM 0 HB2 GLU B 120 -9.450 10.547 -1.281 1.00 0.00 H new ATOM 0 HB3 GLU B 120 -11.015 9.963 -0.751 1.00 0.00 H new ATOM 0 HG2 GLU B 120 -10.439 9.053 -2.937 1.00 0.00 H new ATOM 0 HG3 GLU B 120 -11.875 10.054 -3.034 1.00 0.00 H new ATOM 1523 N ILE B 121 -10.235 12.788 0.967 1.00 0.00 N ATOM 1524 CA ILE B 121 -10.429 13.174 2.356 1.00 0.00 C ATOM 1525 C ILE B 121 -11.592 14.162 2.469 1.00 0.00 C ATOM 1526 O ILE B 121 -12.339 14.138 3.440 1.00 0.00 O ATOM 1527 CB ILE B 121 -9.127 13.753 2.976 1.00 0.00 C ATOM 1528 CG1 ILE B 121 -8.370 12.664 3.749 1.00 0.00 C ATOM 1529 CG2 ILE B 121 -9.412 14.941 3.884 1.00 0.00 C ATOM 1530 CD1 ILE B 121 -7.970 11.472 2.908 1.00 0.00 C ATOM 0 H ILE B 121 -9.293 12.945 0.608 1.00 0.00 H new ATOM 0 HA ILE B 121 -10.680 12.281 2.928 1.00 0.00 H new ATOM 0 HB ILE B 121 -8.504 14.106 2.155 1.00 0.00 H new ATOM 0 HG12 ILE B 121 -7.474 13.102 4.188 1.00 0.00 H new ATOM 0 HG13 ILE B 121 -8.993 12.320 4.574 1.00 0.00 H new ATOM 0 HG21 ILE B 121 -8.476 15.316 4.297 1.00 0.00 H new ATOM 0 HG22 ILE B 121 -9.897 15.730 3.309 1.00 0.00 H new ATOM 0 HG23 ILE B 121 -10.068 14.629 4.697 1.00 0.00 H new ATOM 0 HD11 ILE B 121 -7.440 10.750 3.529 1.00 0.00 H new ATOM 0 HD12 ILE B 121 -8.862 11.006 2.490 1.00 0.00 H new ATOM 0 HD13 ILE B 121 -7.319 11.800 2.098 1.00 0.00 H new ATOM 1542 N ARG B 122 -11.773 14.985 1.441 1.00 0.00 N ATOM 1543 CA ARG B 122 -12.900 15.907 1.391 1.00 0.00 C ATOM 1544 C ARG B 122 -14.223 15.136 1.370 1.00 0.00 C ATOM 1545 O ARG B 122 -15.155 15.474 2.100 1.00 0.00 O ATOM 1546 CB ARG B 122 -12.796 16.809 0.160 1.00 0.00 C ATOM 1547 CG ARG B 122 -13.918 17.828 0.042 1.00 0.00 C ATOM 1548 CD ARG B 122 -13.782 18.643 -1.231 1.00 0.00 C ATOM 1549 NE ARG B 122 -14.882 19.591 -1.403 1.00 0.00 N ATOM 1550 CZ ARG B 122 -15.324 20.008 -2.590 1.00 0.00 C ATOM 1551 NH1 ARG B 122 -14.757 19.565 -3.709 1.00 0.00 N ATOM 1552 NH2 ARG B 122 -16.328 20.871 -2.659 1.00 0.00 N ATOM 0 H ARG B 122 -11.153 15.032 0.632 1.00 0.00 H new ATOM 0 HA ARG B 122 -12.874 16.530 2.285 1.00 0.00 H new ATOM 0 HB2 ARG B 122 -11.842 17.336 0.188 1.00 0.00 H new ATOM 0 HB3 ARG B 122 -12.790 16.186 -0.734 1.00 0.00 H new ATOM 0 HG2 ARG B 122 -14.881 17.317 0.049 1.00 0.00 H new ATOM 0 HG3 ARG B 122 -13.903 18.492 0.906 1.00 0.00 H new ATOM 0 HD2 ARG B 122 -12.837 19.186 -1.213 1.00 0.00 H new ATOM 0 HD3 ARG B 122 -13.747 17.971 -2.088 1.00 0.00 H new ATOM 0 HE ARG B 122 -15.338 19.955 -0.566 1.00 0.00 H new ATOM 0 HH11 ARG B 122 -13.982 18.904 -3.661 1.00 0.00 H new ATOM 0 HH12 ARG B 122 -15.098 19.886 -4.615 1.00 0.00 H new ATOM 0 HH21 ARG B 122 -16.763 21.217 -1.804 1.00 0.00 H new ATOM 0 HH22 ARG B 122 -16.665 21.189 -3.567 1.00 0.00 H new ATOM 1566 N LYS B 123 -14.295 14.089 0.545 1.00 0.00 N ATOM 1567 CA LYS B 123 -15.508 13.267 0.464 1.00 0.00 C ATOM 1568 C LYS B 123 -15.747 12.560 1.795 1.00 0.00 C ATOM 1569 O LYS B 123 -16.886 12.356 2.214 1.00 0.00 O ATOM 1570 CB LYS B 123 -15.409 12.243 -0.679 1.00 0.00 C ATOM 1571 CG LYS B 123 -14.620 10.988 -0.335 1.00 0.00 C ATOM 1572 CD LYS B 123 -13.973 10.374 -1.562 1.00 0.00 C ATOM 1573 CE LYS B 123 -14.991 9.888 -2.565 1.00 0.00 C ATOM 1574 NZ LYS B 123 -14.397 9.733 -3.920 1.00 0.00 N ATOM 0 H LYS B 123 -13.538 13.791 -0.070 1.00 0.00 H new ATOM 0 HA LYS B 123 -16.353 13.922 0.252 1.00 0.00 H new ATOM 0 HB2 LYS B 123 -16.416 11.953 -0.978 1.00 0.00 H new ATOM 0 HB3 LYS B 123 -14.946 12.723 -1.541 1.00 0.00 H new ATOM 0 HG2 LYS B 123 -13.851 11.232 0.398 1.00 0.00 H new ATOM 0 HG3 LYS B 123 -15.283 10.258 0.130 1.00 0.00 H new ATOM 0 HD2 LYS B 123 -13.324 11.111 -2.035 1.00 0.00 H new ATOM 0 HD3 LYS B 123 -13.340 9.541 -1.257 1.00 0.00 H new ATOM 0 HE2 LYS B 123 -15.400 8.933 -2.235 1.00 0.00 H new ATOM 0 HE3 LYS B 123 -15.822 10.592 -2.610 1.00 0.00 H new ATOM 0 HZ1 LYS B 123 -15.126 9.398 -4.582 1.00 0.00 H new ATOM 0 HZ2 LYS B 123 -14.029 10.650 -4.245 1.00 0.00 H new ATOM 0 HZ3 LYS B 123 -13.620 9.043 -3.882 1.00 0.00 H new ATOM 1588 N LEU B 124 -14.661 12.182 2.449 1.00 0.00 N ATOM 1589 CA LEU B 124 -14.725 11.617 3.781 1.00 0.00 C ATOM 1590 C LEU B 124 -15.286 12.634 4.770 1.00 0.00 C ATOM 1591 O LEU B 124 -16.312 12.389 5.404 1.00 0.00 O ATOM 1592 CB LEU B 124 -13.333 11.167 4.228 1.00 0.00 C ATOM 1593 CG LEU B 124 -12.771 9.944 3.502 1.00 0.00 C ATOM 1594 CD1 LEU B 124 -11.336 9.680 3.931 1.00 0.00 C ATOM 1595 CD2 LEU B 124 -13.626 8.730 3.789 1.00 0.00 C ATOM 0 H LEU B 124 -13.716 12.259 2.072 1.00 0.00 H new ATOM 0 HA LEU B 124 -15.389 10.753 3.757 1.00 0.00 H new ATOM 0 HB2 LEU B 124 -12.641 11.998 4.092 1.00 0.00 H new ATOM 0 HB3 LEU B 124 -13.366 10.950 5.296 1.00 0.00 H new ATOM 0 HG LEU B 124 -12.783 10.144 2.431 1.00 0.00 H new ATOM 0 HD11 LEU B 124 -10.954 8.806 3.404 1.00 0.00 H new ATOM 0 HD12 LEU B 124 -10.720 10.547 3.692 1.00 0.00 H new ATOM 0 HD13 LEU B 124 -11.305 9.498 5.005 1.00 0.00 H new ATOM 0 HD21 LEU B 124 -13.217 7.865 3.267 1.00 0.00 H new ATOM 0 HD22 LEU B 124 -13.634 8.536 4.862 1.00 0.00 H new ATOM 0 HD23 LEU B 124 -14.644 8.913 3.445 1.00 0.00 H new