USER MOD reduce.3.24.130724 H: found=0, std=0, add=446, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 447 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 59 ASN : amide:sc= -0.572 K(o=-1.1,f=-3.3) USER MOD Set 1.2: A 62 MET CE :methyl -131:sc= -0.553 (180deg=-1.59!) USER MOD Set 2.1: A 49 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 52 GLN : amide:sc= -2.94! K(o=-2.9!,f=-2.2) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.0368 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -2.49 K(o=-2.5,f=-10!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -112:sc= -0.993 (180deg=-1.68) USER MOD Single : A 31 ASN : amide:sc= -3.93! K(o=-3.9!,f=-1.3) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.285 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 ASN : amide:sc= -1.67! K(o=-1.7!,f=-0.34) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= -0.24 X(o=-0.24,f=-0.2) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 264 N TYR A 16 -0.253 8.010 0.712 1.00 0.00 N ATOM 265 CA TYR A 16 -0.782 6.712 1.089 1.00 0.00 C ATOM 266 C TYR A 16 -1.965 6.334 0.212 1.00 0.00 C ATOM 267 O TYR A 16 -2.733 7.195 -0.221 1.00 0.00 O ATOM 268 CB TYR A 16 -1.194 6.700 2.561 1.00 0.00 C ATOM 269 CG TYR A 16 -1.925 7.944 3.019 1.00 0.00 C ATOM 270 CD1 TYR A 16 -3.229 8.200 2.614 1.00 0.00 C ATOM 271 CD2 TYR A 16 -1.312 8.856 3.869 1.00 0.00 C ATOM 272 CE1 TYR A 16 -3.900 9.331 3.041 1.00 0.00 C ATOM 273 CE2 TYR A 16 -1.976 9.989 4.299 1.00 0.00 C ATOM 274 CZ TYR A 16 -3.270 10.221 3.882 1.00 0.00 C ATOM 275 OH TYR A 16 -3.934 11.348 4.309 1.00 0.00 O ATOM 0 HA TYR A 16 0.008 5.975 0.943 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.831 5.833 2.740 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.302 6.572 3.174 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.727 7.504 1.955 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.300 8.676 4.199 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -4.913 9.516 2.716 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -1.484 10.689 4.958 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.349 11.869 4.897 1.00 0.00 H new ATOM 285 N THR A 17 -2.101 5.043 -0.048 1.00 0.00 N ATOM 286 CA THR A 17 -3.190 4.541 -0.878 1.00 0.00 C ATOM 287 C THR A 17 -4.316 3.975 -0.018 1.00 0.00 C ATOM 288 O THR A 17 -4.229 3.968 1.209 1.00 0.00 O ATOM 289 CB THR A 17 -2.700 3.460 -1.864 1.00 0.00 C ATOM 290 OG1 THR A 17 -3.748 3.112 -2.775 1.00 0.00 O ATOM 291 CG2 THR A 17 -2.236 2.214 -1.124 1.00 0.00 C ATOM 0 H THR A 17 -1.471 4.322 0.303 1.00 0.00 H new ATOM 0 HA THR A 17 -3.569 5.386 -1.452 1.00 0.00 H new ATOM 0 HB THR A 17 -1.856 3.870 -2.418 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.426 2.427 -3.397 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.896 1.469 -1.843 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.416 2.473 -0.455 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.063 1.807 -0.543 1.00 0.00 H new ATOM 299 N LYS A 18 -5.372 3.504 -0.671 1.00 0.00 N ATOM 300 CA LYS A 18 -6.516 2.934 0.030 1.00 0.00 C ATOM 301 C LYS A 18 -6.184 1.552 0.582 1.00 0.00 C ATOM 302 O LYS A 18 -6.771 1.109 1.569 1.00 0.00 O ATOM 303 CB LYS A 18 -7.712 2.840 -0.918 1.00 0.00 C ATOM 304 CG LYS A 18 -7.436 2.000 -2.156 1.00 0.00 C ATOM 305 CD LYS A 18 -8.607 2.027 -3.124 1.00 0.00 C ATOM 306 CE LYS A 18 -8.345 1.151 -4.338 1.00 0.00 C ATOM 307 NZ LYS A 18 -9.470 1.198 -5.311 1.00 0.00 N ATOM 0 H LYS A 18 -5.460 3.506 -1.687 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.765 3.587 0.866 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.560 2.415 -0.381 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -8.002 3.844 -1.227 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.541 2.371 -2.656 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.232 0.971 -1.860 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.509 1.686 -2.616 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.791 3.052 -3.446 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.427 1.476 -4.828 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.187 0.122 -4.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.252 0.587 -6.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.341 0.864 -4.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.605 2.176 -5.639 1.00 0.00 H new ATOM 321 N TYR A 19 -5.239 0.877 -0.062 1.00 0.00 N ATOM 322 CA TYR A 19 -4.832 -0.460 0.351 1.00 0.00 C ATOM 323 C TYR A 19 -3.923 -0.417 1.576 1.00 0.00 C ATOM 324 O TYR A 19 -4.016 -1.272 2.457 1.00 0.00 O ATOM 325 CB TYR A 19 -4.111 -1.163 -0.799 1.00 0.00 C ATOM 326 CG TYR A 19 -4.468 -2.624 -0.934 1.00 0.00 C ATOM 327 CD1 TYR A 19 -4.193 -3.522 0.089 1.00 0.00 C ATOM 328 CD2 TYR A 19 -5.081 -3.104 -2.083 1.00 0.00 C ATOM 329 CE1 TYR A 19 -4.517 -4.860 -0.031 1.00 0.00 C ATOM 330 CE2 TYR A 19 -5.410 -4.440 -2.210 1.00 0.00 C ATOM 331 CZ TYR A 19 -5.126 -5.314 -1.182 1.00 0.00 C ATOM 332 OH TYR A 19 -5.452 -6.643 -1.304 1.00 0.00 O ATOM 0 H TYR A 19 -4.739 1.236 -0.875 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.732 -1.015 0.617 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.349 -0.652 -1.732 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.035 -1.073 -0.651 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.718 -3.169 0.993 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.304 -2.423 -2.891 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.294 -5.547 0.772 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.887 -4.798 -3.110 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.875 -6.797 -2.174 1.00 0.00 H new ATOM 342 N GLN A 20 -3.042 0.578 1.627 1.00 0.00 N ATOM 343 CA GLN A 20 -2.111 0.714 2.743 1.00 0.00 C ATOM 344 C GLN A 20 -2.857 0.989 4.048 1.00 0.00 C ATOM 345 O GLN A 20 -2.493 0.469 5.102 1.00 0.00 O ATOM 346 CB GLN A 20 -1.092 1.826 2.455 1.00 0.00 C ATOM 347 CG GLN A 20 -1.593 3.233 2.737 1.00 0.00 C ATOM 348 CD GLN A 20 -1.251 3.703 4.138 1.00 0.00 C ATOM 349 OE1 GLN A 20 -2.037 3.542 5.071 1.00 0.00 O ATOM 350 NE2 GLN A 20 -0.066 4.284 4.294 1.00 0.00 N ATOM 0 H GLN A 20 -2.953 1.299 0.911 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.574 -0.228 2.857 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.199 1.646 3.053 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -0.793 1.764 1.409 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -1.160 3.921 2.011 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -2.674 3.264 2.601 1.00 0.00 H new ATOM 0 HE21 GLN A 20 0.556 4.398 3.493 1.00 0.00 H new ATOM 0 HE22 GLN A 20 0.222 4.616 5.214 1.00 0.00 H new ATOM 359 N THR A 21 -3.908 1.799 3.967 1.00 0.00 N ATOM 360 CA THR A 21 -4.703 2.139 5.141 1.00 0.00 C ATOM 361 C THR A 21 -5.720 1.048 5.449 1.00 0.00 C ATOM 362 O THR A 21 -6.176 0.916 6.582 1.00 0.00 O ATOM 363 CB THR A 21 -5.442 3.477 4.951 1.00 0.00 C ATOM 364 OG1 THR A 21 -6.268 3.748 6.091 1.00 0.00 O ATOM 365 CG2 THR A 21 -6.296 3.446 3.693 1.00 0.00 C ATOM 0 H THR A 21 -4.229 2.232 3.101 1.00 0.00 H new ATOM 0 HA THR A 21 -4.010 2.232 5.977 1.00 0.00 H new ATOM 0 HB THR A 21 -4.699 4.268 4.848 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.733 4.601 5.963 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.809 4.401 3.578 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.660 3.269 2.826 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.032 2.646 3.772 1.00 0.00 H new ATOM 373 N LEU A 22 -6.067 0.267 4.431 1.00 0.00 N ATOM 374 CA LEU A 22 -7.029 -0.816 4.586 1.00 0.00 C ATOM 375 C LEU A 22 -6.498 -1.882 5.542 1.00 0.00 C ATOM 376 O LEU A 22 -7.210 -2.337 6.434 1.00 0.00 O ATOM 377 CB LEU A 22 -7.353 -1.424 3.212 1.00 0.00 C ATOM 378 CG LEU A 22 -7.454 -2.952 3.161 1.00 0.00 C ATOM 379 CD1 LEU A 22 -8.703 -3.439 3.880 1.00 0.00 C ATOM 380 CD2 LEU A 22 -7.448 -3.436 1.718 1.00 0.00 C ATOM 0 H LEU A 22 -5.694 0.365 3.487 1.00 0.00 H new ATOM 0 HA LEU A 22 -7.946 -0.413 5.016 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -8.298 -1.005 2.865 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.585 -1.107 2.506 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.585 -3.367 3.672 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.751 -4.527 3.829 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.668 -3.126 4.923 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -9.586 -3.014 3.403 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.520 -4.523 1.699 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -8.297 -3.006 1.187 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.522 -3.125 1.234 1.00 0.00 H new ATOM 392 N GLU A 23 -5.244 -2.273 5.351 1.00 0.00 N ATOM 393 CA GLU A 23 -4.625 -3.291 6.194 1.00 0.00 C ATOM 394 C GLU A 23 -4.300 -2.742 7.580 1.00 0.00 C ATOM 395 O GLU A 23 -4.503 -3.420 8.588 1.00 0.00 O ATOM 396 CB GLU A 23 -3.353 -3.817 5.530 1.00 0.00 C ATOM 397 CG GLU A 23 -3.619 -4.745 4.357 1.00 0.00 C ATOM 398 CD GLU A 23 -4.343 -6.012 4.769 1.00 0.00 C ATOM 399 OE1 GLU A 23 -3.665 -6.977 5.179 1.00 0.00 O ATOM 400 OE2 GLU A 23 -5.589 -6.038 4.683 1.00 0.00 O ATOM 0 H GLU A 23 -4.636 -1.902 4.621 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.337 -4.108 6.313 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.756 -2.972 5.186 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.757 -4.346 6.274 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.212 -4.219 3.609 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.673 -5.009 3.885 1.00 0.00 H new ATOM 407 N LEU A 24 -3.799 -1.513 7.623 1.00 0.00 N ATOM 408 CA LEU A 24 -3.437 -0.882 8.887 1.00 0.00 C ATOM 409 C LEU A 24 -4.656 -0.662 9.779 1.00 0.00 C ATOM 410 O LEU A 24 -4.552 -0.720 11.004 1.00 0.00 O ATOM 411 CB LEU A 24 -2.729 0.449 8.626 1.00 0.00 C ATOM 412 CG LEU A 24 -1.368 0.333 7.934 1.00 0.00 C ATOM 413 CD1 LEU A 24 -0.818 1.710 7.596 1.00 0.00 C ATOM 414 CD2 LEU A 24 -0.386 -0.434 8.810 1.00 0.00 C ATOM 0 H LEU A 24 -3.634 -0.934 6.799 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.760 -1.556 9.412 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.379 1.075 8.014 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.593 0.964 9.577 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.504 -0.219 7.004 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.149 1.605 7.105 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.510 2.224 6.929 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.699 2.289 8.512 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.575 -0.506 8.302 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.257 0.090 9.757 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.773 -1.435 8.999 1.00 0.00 H new ATOM 426 N GLU A 25 -5.811 -0.411 9.166 1.00 0.00 N ATOM 427 CA GLU A 25 -7.037 -0.179 9.926 1.00 0.00 C ATOM 428 C GLU A 25 -7.672 -1.494 10.373 1.00 0.00 C ATOM 429 O GLU A 25 -8.270 -1.565 11.444 1.00 0.00 O ATOM 430 CB GLU A 25 -8.040 0.635 9.101 1.00 0.00 C ATOM 431 CG GLU A 25 -8.646 -0.133 7.938 1.00 0.00 C ATOM 432 CD GLU A 25 -9.603 0.711 7.118 1.00 0.00 C ATOM 433 OE1 GLU A 25 -10.806 0.741 7.454 1.00 0.00 O ATOM 434 OE2 GLU A 25 -9.149 1.341 6.140 1.00 0.00 O ATOM 0 H GLU A 25 -5.924 -0.363 8.153 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.768 0.389 10.816 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -8.842 0.977 9.756 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -7.542 1.525 8.716 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.847 -0.500 7.294 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -9.174 -1.007 8.320 1.00 0.00 H new ATOM 441 N LYS A 26 -7.535 -2.532 9.551 1.00 0.00 N ATOM 442 CA LYS A 26 -8.104 -3.839 9.872 1.00 0.00 C ATOM 443 C LYS A 26 -7.583 -4.357 11.210 1.00 0.00 C ATOM 444 O LYS A 26 -8.341 -4.905 12.008 1.00 0.00 O ATOM 445 CB LYS A 26 -7.798 -4.849 8.762 1.00 0.00 C ATOM 446 CG LYS A 26 -8.684 -4.695 7.536 1.00 0.00 C ATOM 447 CD LYS A 26 -10.116 -5.118 7.821 1.00 0.00 C ATOM 448 CE LYS A 26 -11.017 -4.876 6.621 1.00 0.00 C ATOM 449 NZ LYS A 26 -11.040 -3.441 6.221 1.00 0.00 N ATOM 0 H LYS A 26 -7.037 -2.494 8.662 1.00 0.00 H new ATOM 0 HA LYS A 26 -9.184 -3.718 9.951 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.756 -4.742 8.462 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.913 -5.858 9.159 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.670 -3.657 7.205 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.283 -5.295 6.719 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -10.138 -6.175 8.087 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -10.496 -4.565 8.680 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.673 -5.481 5.782 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -12.030 -5.203 6.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -11.981 -3.042 6.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.325 -2.917 6.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.830 -3.360 5.206 1.00 0.00 H new ATOM 463 N GLU A 27 -6.286 -4.184 11.451 1.00 0.00 N ATOM 464 CA GLU A 27 -5.678 -4.639 12.697 1.00 0.00 C ATOM 465 C GLU A 27 -5.848 -3.600 13.799 1.00 0.00 C ATOM 466 O GLU A 27 -5.994 -3.943 14.971 1.00 0.00 O ATOM 467 CB GLU A 27 -4.195 -4.938 12.487 1.00 0.00 C ATOM 468 CG GLU A 27 -3.925 -5.876 11.321 1.00 0.00 C ATOM 469 CD GLU A 27 -2.447 -6.132 11.105 1.00 0.00 C ATOM 470 OE1 GLU A 27 -1.795 -5.312 10.425 1.00 0.00 O ATOM 471 OE2 GLU A 27 -1.942 -7.154 11.615 1.00 0.00 O ATOM 0 H GLU A 27 -5.639 -3.734 10.803 1.00 0.00 H new ATOM 0 HA GLU A 27 -6.185 -5.553 13.005 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.664 -4.001 12.320 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -3.788 -5.377 13.398 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.431 -6.825 11.499 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -4.352 -5.452 10.412 1.00 0.00 H new ATOM 478 N PHE A 28 -5.831 -2.330 13.410 1.00 0.00 N ATOM 479 CA PHE A 28 -5.987 -1.227 14.353 1.00 0.00 C ATOM 480 C PHE A 28 -7.228 -1.418 15.221 1.00 0.00 C ATOM 481 O PHE A 28 -7.329 -0.855 16.312 1.00 0.00 O ATOM 482 CB PHE A 28 -6.074 0.102 13.600 1.00 0.00 C ATOM 483 CG PHE A 28 -6.048 1.309 14.493 1.00 0.00 C ATOM 484 CD1 PHE A 28 -4.844 1.873 14.881 1.00 0.00 C ATOM 485 CD2 PHE A 28 -7.228 1.882 14.943 1.00 0.00 C ATOM 486 CE1 PHE A 28 -4.816 2.986 15.700 1.00 0.00 C ATOM 487 CE2 PHE A 28 -7.206 2.994 15.763 1.00 0.00 C ATOM 488 CZ PHE A 28 -5.999 3.547 16.141 1.00 0.00 C ATOM 0 H PHE A 28 -5.710 -2.037 12.441 1.00 0.00 H new ATOM 0 HA PHE A 28 -5.114 -1.213 15.005 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.244 0.165 12.896 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -6.992 0.116 13.013 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -3.916 1.438 14.540 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -8.175 1.454 14.649 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -3.870 3.417 15.995 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -8.132 3.430 16.108 1.00 0.00 H new ATOM 0 HZ PHE A 28 -5.979 4.417 16.781 1.00 0.00 H new ATOM 498 N LEU A 29 -8.175 -2.210 14.727 1.00 0.00 N ATOM 499 CA LEU A 29 -9.415 -2.465 15.449 1.00 0.00 C ATOM 500 C LEU A 29 -9.154 -3.176 16.766 1.00 0.00 C ATOM 501 O LEU A 29 -9.476 -2.668 17.839 1.00 0.00 O ATOM 502 CB LEU A 29 -10.372 -3.302 14.593 1.00 0.00 C ATOM 503 CG LEU A 29 -10.500 -2.864 13.132 1.00 0.00 C ATOM 504 CD1 LEU A 29 -11.565 -3.684 12.421 1.00 0.00 C ATOM 505 CD2 LEU A 29 -10.820 -1.380 13.039 1.00 0.00 C ATOM 0 H LEU A 29 -8.106 -2.687 13.828 1.00 0.00 H new ATOM 0 HA LEU A 29 -9.873 -1.500 15.664 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -10.039 -4.340 14.616 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -11.361 -3.274 15.051 1.00 0.00 H new ATOM 0 HG LEU A 29 -9.543 -3.038 12.640 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -11.642 -3.359 11.384 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -11.292 -4.739 12.451 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -12.525 -3.543 12.918 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -10.906 -1.091 11.991 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -11.762 -1.178 13.550 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -10.022 -0.806 13.509 1.00 0.00 H new ATOM 517 N PHE A 30 -8.565 -4.353 16.667 1.00 0.00 N ATOM 518 CA PHE A 30 -8.265 -5.165 17.841 1.00 0.00 C ATOM 519 C PHE A 30 -6.778 -5.132 18.184 1.00 0.00 C ATOM 520 O PHE A 30 -6.402 -4.832 19.317 1.00 0.00 O ATOM 521 CB PHE A 30 -8.715 -6.610 17.604 1.00 0.00 C ATOM 522 CG PHE A 30 -9.226 -7.298 18.838 1.00 0.00 C ATOM 523 CD1 PHE A 30 -10.332 -6.805 19.514 1.00 0.00 C ATOM 524 CD2 PHE A 30 -8.605 -8.438 19.319 1.00 0.00 C ATOM 525 CE1 PHE A 30 -10.807 -7.437 20.648 1.00 0.00 C ATOM 526 CE2 PHE A 30 -9.076 -9.075 20.452 1.00 0.00 C ATOM 527 CZ PHE A 30 -10.179 -8.574 21.117 1.00 0.00 C ATOM 0 H PHE A 30 -8.282 -4.774 15.782 1.00 0.00 H new ATOM 0 HA PHE A 30 -8.811 -4.745 18.686 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -9.498 -6.617 16.845 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -7.877 -7.180 17.203 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -10.828 -5.917 19.150 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -7.743 -8.834 18.803 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -11.668 -7.042 21.167 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -8.582 -9.963 20.817 1.00 0.00 H new ATOM 0 HZ PHE A 30 -10.549 -9.071 22.002 1.00 0.00 H new ATOM 537 N ASN A 31 -5.949 -5.430 17.188 1.00 0.00 N ATOM 538 CA ASN A 31 -4.489 -5.460 17.353 1.00 0.00 C ATOM 539 C ASN A 31 -4.085 -5.997 18.726 1.00 0.00 C ATOM 540 O ASN A 31 -3.185 -5.459 19.373 1.00 0.00 O ATOM 541 CB ASN A 31 -3.890 -4.065 17.143 1.00 0.00 C ATOM 542 CG ASN A 31 -4.535 -3.014 18.022 1.00 0.00 C ATOM 543 OD1 ASN A 31 -4.101 -2.776 19.148 1.00 0.00 O ATOM 544 ND2 ASN A 31 -5.579 -2.380 17.506 1.00 0.00 N ATOM 0 H ASN A 31 -6.263 -5.658 16.245 1.00 0.00 H new ATOM 0 HA ASN A 31 -4.094 -6.137 16.595 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -2.820 -4.099 17.349 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -4.004 -3.779 16.098 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -6.058 -1.661 18.048 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.903 -2.612 16.567 1.00 0.00 H new ATOM 551 N MET A 32 -4.750 -7.062 19.160 1.00 0.00 N ATOM 552 CA MET A 32 -4.469 -7.674 20.442 1.00 0.00 C ATOM 553 C MET A 32 -3.019 -8.137 20.526 1.00 0.00 C ATOM 554 O MET A 32 -2.375 -8.013 21.568 1.00 0.00 O ATOM 555 CB MET A 32 -5.407 -8.856 20.642 1.00 0.00 C ATOM 556 CG MET A 32 -5.373 -9.863 19.503 1.00 0.00 C ATOM 557 SD MET A 32 -6.477 -11.261 19.776 1.00 0.00 S ATOM 558 CE MET A 32 -6.281 -12.150 18.233 1.00 0.00 C ATOM 0 H MET A 32 -5.494 -7.519 18.632 1.00 0.00 H new ATOM 0 HA MET A 32 -4.627 -6.935 21.227 1.00 0.00 H new ATOM 0 HB2 MET A 32 -5.146 -9.363 21.571 1.00 0.00 H new ATOM 0 HB3 MET A 32 -6.425 -8.485 20.757 1.00 0.00 H new ATOM 0 HG2 MET A 32 -5.649 -9.364 18.574 1.00 0.00 H new ATOM 0 HG3 MET A 32 -4.354 -10.229 19.378 1.00 0.00 H new ATOM 0 HE1 MET A 32 -6.903 -13.045 18.247 1.00 0.00 H new ATOM 0 HE2 MET A 32 -6.583 -11.511 17.404 1.00 0.00 H new ATOM 0 HE3 MET A 32 -5.237 -12.436 18.108 1.00 0.00 H new ATOM 568 N TYR A 33 -2.514 -8.667 19.419 1.00 0.00 N ATOM 569 CA TYR A 33 -1.142 -9.158 19.358 1.00 0.00 C ATOM 570 C TYR A 33 -0.729 -9.438 17.916 1.00 0.00 C ATOM 571 O TYR A 33 -1.524 -9.939 17.119 1.00 0.00 O ATOM 572 CB TYR A 33 -0.998 -10.426 20.205 1.00 0.00 C ATOM 573 CG TYR A 33 0.414 -10.964 20.269 1.00 0.00 C ATOM 574 CD1 TYR A 33 1.343 -10.429 21.154 1.00 0.00 C ATOM 575 CD2 TYR A 33 0.817 -12.010 19.449 1.00 0.00 C ATOM 576 CE1 TYR A 33 2.634 -10.921 21.218 1.00 0.00 C ATOM 577 CE2 TYR A 33 2.104 -12.509 19.508 1.00 0.00 C ATOM 578 CZ TYR A 33 3.009 -11.961 20.394 1.00 0.00 C ATOM 579 OH TYR A 33 4.292 -12.456 20.456 1.00 0.00 O ATOM 0 H TYR A 33 -3.036 -8.768 18.548 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.484 -8.387 19.758 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -1.342 -10.216 21.218 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.652 -11.198 19.800 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.052 -9.616 21.802 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.112 -12.441 18.753 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.345 -10.493 21.910 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.400 -13.324 18.864 1.00 0.00 H new ATOM 0 HH TYR A 33 4.392 -13.187 19.811 1.00 0.00 H new ATOM 589 N LEU A 34 0.517 -9.111 17.588 1.00 0.00 N ATOM 590 CA LEU A 34 1.037 -9.326 16.241 1.00 0.00 C ATOM 591 C LEU A 34 2.026 -10.484 16.212 1.00 0.00 C ATOM 592 O LEU A 34 3.073 -10.438 16.858 1.00 0.00 O ATOM 593 CB LEU A 34 1.708 -8.052 15.718 1.00 0.00 C ATOM 594 CG LEU A 34 0.806 -7.123 14.898 1.00 0.00 C ATOM 595 CD1 LEU A 34 0.498 -7.739 13.541 1.00 0.00 C ATOM 596 CD2 LEU A 34 -0.485 -6.823 15.649 1.00 0.00 C ATOM 0 H LEU A 34 1.186 -8.696 18.236 1.00 0.00 H new ATOM 0 HA LEU A 34 0.196 -9.577 15.594 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.100 -7.493 16.568 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.562 -8.337 15.103 1.00 0.00 H new ATOM 0 HG LEU A 34 1.338 -6.185 14.741 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.143 -7.065 12.973 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.428 -7.901 12.996 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.011 -8.693 13.681 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.110 -6.162 15.049 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.020 -7.754 15.840 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.250 -6.338 16.597 1.00 0.00 H new ATOM 608 N THR A 35 1.681 -11.520 15.456 1.00 0.00 N ATOM 609 CA THR A 35 2.534 -12.693 15.329 1.00 0.00 C ATOM 610 C THR A 35 3.063 -12.823 13.905 1.00 0.00 C ATOM 611 O THR A 35 2.645 -12.089 13.010 1.00 0.00 O ATOM 612 CB THR A 35 1.777 -13.982 15.713 1.00 0.00 C ATOM 613 OG1 THR A 35 2.647 -15.116 15.606 1.00 0.00 O ATOM 614 CG2 THR A 35 0.560 -14.182 14.823 1.00 0.00 C ATOM 0 H THR A 35 0.814 -11.570 14.921 1.00 0.00 H new ATOM 0 HA THR A 35 3.371 -12.561 16.015 1.00 0.00 H new ATOM 0 HB THR A 35 1.439 -13.883 16.745 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.158 -15.928 15.853 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.043 -15.097 15.113 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.115 -13.333 14.934 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.878 -14.259 13.783 1.00 0.00 H new ATOM 622 N ARG A 36 3.986 -13.758 13.700 1.00 0.00 N ATOM 623 CA ARG A 36 4.572 -13.978 12.382 1.00 0.00 C ATOM 624 C ARG A 36 3.496 -14.274 11.343 1.00 0.00 C ATOM 625 O ARG A 36 3.672 -13.991 10.158 1.00 0.00 O ATOM 626 CB ARG A 36 5.576 -15.128 12.433 1.00 0.00 C ATOM 627 CG ARG A 36 6.891 -14.752 13.094 1.00 0.00 C ATOM 628 CD ARG A 36 7.845 -15.932 13.147 1.00 0.00 C ATOM 629 NE ARG A 36 7.295 -17.042 13.920 1.00 0.00 N ATOM 630 CZ ARG A 36 7.940 -18.186 14.133 1.00 0.00 C ATOM 631 NH1 ARG A 36 9.156 -18.371 13.635 1.00 0.00 N ATOM 632 NH2 ARG A 36 7.369 -19.147 14.847 1.00 0.00 N ATOM 0 H ARG A 36 4.344 -14.375 14.429 1.00 0.00 H new ATOM 0 HA ARG A 36 5.089 -13.064 12.089 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.132 -15.964 12.973 1.00 0.00 H new ATOM 0 HB3 ARG A 36 5.774 -15.473 11.418 1.00 0.00 H new ATOM 0 HG2 ARG A 36 7.354 -13.933 12.544 1.00 0.00 H new ATOM 0 HG3 ARG A 36 6.701 -14.391 14.105 1.00 0.00 H new ATOM 0 HD2 ARG A 36 8.063 -16.268 12.133 1.00 0.00 H new ATOM 0 HD3 ARG A 36 8.790 -15.615 13.588 1.00 0.00 H new ATOM 0 HE ARG A 36 6.363 -16.934 14.320 1.00 0.00 H new ATOM 0 HH11 ARG A 36 9.600 -17.635 13.086 1.00 0.00 H new ATOM 0 HH12 ARG A 36 9.647 -19.250 13.801 1.00 0.00 H new ATOM 0 HH21 ARG A 36 6.435 -19.009 15.233 1.00 0.00 H new ATOM 0 HH22 ARG A 36 7.864 -20.024 15.010 1.00 0.00 H new ATOM 646 N ASP A 37 2.384 -14.845 11.793 1.00 0.00 N ATOM 647 CA ASP A 37 1.282 -15.177 10.897 1.00 0.00 C ATOM 648 C ASP A 37 0.671 -13.917 10.291 1.00 0.00 C ATOM 649 O ASP A 37 0.571 -13.791 9.071 1.00 0.00 O ATOM 650 CB ASP A 37 0.208 -15.969 11.647 1.00 0.00 C ATOM 651 CG ASP A 37 0.723 -17.301 12.158 1.00 0.00 C ATOM 652 OD1 ASP A 37 0.674 -18.288 11.395 1.00 0.00 O ATOM 653 OD2 ASP A 37 1.175 -17.355 13.321 1.00 0.00 O ATOM 0 H ASP A 37 2.222 -15.087 12.770 1.00 0.00 H new ATOM 0 HA ASP A 37 1.679 -15.790 10.088 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -0.156 -15.377 12.487 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -0.641 -16.140 10.986 1.00 0.00 H new ATOM 658 N ARG A 38 0.264 -12.986 11.150 1.00 0.00 N ATOM 659 CA ARG A 38 -0.337 -11.736 10.697 1.00 0.00 C ATOM 660 C ARG A 38 0.675 -10.874 9.951 1.00 0.00 C ATOM 661 O ARG A 38 0.443 -10.472 8.812 1.00 0.00 O ATOM 662 CB ARG A 38 -0.902 -10.952 11.883 1.00 0.00 C ATOM 663 CG ARG A 38 -2.365 -11.245 12.173 1.00 0.00 C ATOM 664 CD ARG A 38 -3.273 -10.696 11.083 1.00 0.00 C ATOM 665 NE ARG A 38 -4.686 -10.830 11.428 1.00 0.00 N ATOM 666 CZ ARG A 38 -5.682 -10.557 10.590 1.00 0.00 C ATOM 667 NH1 ARG A 38 -5.423 -10.146 9.355 1.00 0.00 N ATOM 668 NH2 ARG A 38 -6.940 -10.697 10.985 1.00 0.00 N ATOM 0 H ARG A 38 0.340 -13.074 12.163 1.00 0.00 H new ATOM 0 HA ARG A 38 -1.147 -11.990 10.013 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.313 -11.180 12.771 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.786 -9.886 11.689 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -2.511 -12.322 12.260 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.641 -10.807 13.132 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -3.040 -9.645 10.912 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -3.077 -11.222 10.149 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.923 -11.152 12.367 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.457 -10.038 9.045 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.190 -9.938 8.715 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -7.145 -11.014 11.933 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.703 -10.487 10.341 1.00 0.00 H new ATOM 682 N ARG A 39 1.797 -10.594 10.604 1.00 0.00 N ATOM 683 CA ARG A 39 2.851 -9.770 10.020 1.00 0.00 C ATOM 684 C ARG A 39 3.216 -10.228 8.610 1.00 0.00 C ATOM 685 O ARG A 39 3.542 -9.410 7.751 1.00 0.00 O ATOM 686 CB ARG A 39 4.093 -9.802 10.910 1.00 0.00 C ATOM 687 CG ARG A 39 3.862 -9.238 12.302 1.00 0.00 C ATOM 688 CD ARG A 39 5.090 -9.412 13.180 1.00 0.00 C ATOM 689 NE ARG A 39 4.900 -8.844 14.512 1.00 0.00 N ATOM 690 CZ ARG A 39 5.544 -9.270 15.593 1.00 0.00 C ATOM 691 NH1 ARG A 39 6.404 -10.277 15.503 1.00 0.00 N ATOM 692 NH2 ARG A 39 5.327 -8.693 16.767 1.00 0.00 N ATOM 0 H ARG A 39 2.002 -10.928 11.546 1.00 0.00 H new ATOM 0 HA ARG A 39 2.471 -8.751 9.952 1.00 0.00 H new ATOM 0 HB2 ARG A 39 4.440 -10.832 10.998 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.890 -9.237 10.427 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.611 -8.180 12.231 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.010 -9.738 12.762 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.324 -10.473 13.269 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.946 -8.936 12.703 1.00 0.00 H new ATOM 0 HE ARG A 39 4.236 -8.077 14.618 1.00 0.00 H new ATOM 0 HH11 ARG A 39 6.572 -10.726 14.602 1.00 0.00 H new ATOM 0 HH12 ARG A 39 6.897 -10.602 16.334 1.00 0.00 H new ATOM 0 HH21 ARG A 39 4.665 -7.921 16.841 1.00 0.00 H new ATOM 0 HH22 ARG A 39 5.822 -9.021 17.596 1.00 0.00 H new ATOM 706 N TYR A 40 3.156 -11.535 8.373 1.00 0.00 N ATOM 707 CA TYR A 40 3.501 -12.093 7.068 1.00 0.00 C ATOM 708 C TYR A 40 2.429 -11.799 6.021 1.00 0.00 C ATOM 709 O TYR A 40 2.707 -11.169 5.001 1.00 0.00 O ATOM 710 CB TYR A 40 3.711 -13.602 7.180 1.00 0.00 C ATOM 711 CG TYR A 40 4.066 -14.267 5.868 1.00 0.00 C ATOM 712 CD1 TYR A 40 5.316 -14.083 5.290 1.00 0.00 C ATOM 713 CD2 TYR A 40 3.150 -15.079 5.209 1.00 0.00 C ATOM 714 CE1 TYR A 40 5.643 -14.687 4.091 1.00 0.00 C ATOM 715 CE2 TYR A 40 3.471 -15.687 4.010 1.00 0.00 C ATOM 716 CZ TYR A 40 4.717 -15.489 3.456 1.00 0.00 C ATOM 717 OH TYR A 40 5.039 -16.092 2.262 1.00 0.00 O ATOM 0 H TYR A 40 2.872 -12.227 9.066 1.00 0.00 H new ATOM 0 HA TYR A 40 4.426 -11.616 6.743 1.00 0.00 H new ATOM 0 HB2 TYR A 40 4.504 -13.797 7.902 1.00 0.00 H new ATOM 0 HB3 TYR A 40 2.803 -14.058 7.574 1.00 0.00 H new ATOM 0 HD1 TYR A 40 6.044 -13.458 5.786 1.00 0.00 H new ATOM 0 HD2 TYR A 40 2.173 -15.237 5.641 1.00 0.00 H new ATOM 0 HE1 TYR A 40 6.618 -14.532 3.653 1.00 0.00 H new ATOM 0 HE2 TYR A 40 2.748 -16.315 3.510 1.00 0.00 H new ATOM 0 HH TYR A 40 4.278 -16.623 1.948 1.00 0.00 H new ATOM 727 N GLU A 41 1.209 -12.260 6.276 1.00 0.00 N ATOM 728 CA GLU A 41 0.104 -12.059 5.341 1.00 0.00 C ATOM 729 C GLU A 41 -0.079 -10.583 4.998 1.00 0.00 C ATOM 730 O GLU A 41 -0.290 -10.228 3.838 1.00 0.00 O ATOM 731 CB GLU A 41 -1.196 -12.626 5.917 1.00 0.00 C ATOM 732 CG GLU A 41 -1.603 -12.003 7.243 1.00 0.00 C ATOM 733 CD GLU A 41 -2.963 -12.479 7.717 1.00 0.00 C ATOM 734 OE1 GLU A 41 -3.031 -13.564 8.334 1.00 0.00 O ATOM 735 OE2 GLU A 41 -3.959 -11.768 7.471 1.00 0.00 O ATOM 0 H GLU A 41 0.959 -12.775 7.120 1.00 0.00 H new ATOM 0 HA GLU A 41 0.351 -12.592 4.423 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -1.998 -12.476 5.194 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -1.084 -13.702 6.051 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.854 -12.243 7.998 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -1.617 -10.918 7.142 1.00 0.00 H new ATOM 742 N VAL A 42 0.005 -9.726 6.010 1.00 0.00 N ATOM 743 CA VAL A 42 -0.158 -8.292 5.810 1.00 0.00 C ATOM 744 C VAL A 42 1.048 -7.691 5.092 1.00 0.00 C ATOM 745 O VAL A 42 0.954 -6.619 4.498 1.00 0.00 O ATOM 746 CB VAL A 42 -0.374 -7.558 7.148 1.00 0.00 C ATOM 747 CG1 VAL A 42 -1.505 -8.206 7.930 1.00 0.00 C ATOM 748 CG2 VAL A 42 0.908 -7.536 7.969 1.00 0.00 C ATOM 0 H VAL A 42 0.185 -10.000 6.976 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.043 -8.159 5.188 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.651 -6.526 6.932 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.646 -7.677 8.872 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.424 -8.159 7.347 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.257 -9.248 8.133 1.00 0.00 H new ATOM 0 HG21 VAL A 42 0.730 -7.013 8.908 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.224 -8.558 8.178 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.689 -7.022 7.410 1.00 0.00 H new ATOM 758 N ALA A 43 2.178 -8.389 5.150 1.00 0.00 N ATOM 759 CA ALA A 43 3.400 -7.919 4.504 1.00 0.00 C ATOM 760 C ALA A 43 3.389 -8.252 3.018 1.00 0.00 C ATOM 761 O ALA A 43 4.006 -7.557 2.209 1.00 0.00 O ATOM 762 CB ALA A 43 4.619 -8.534 5.171 1.00 0.00 C ATOM 0 H ALA A 43 2.273 -9.280 5.637 1.00 0.00 H new ATOM 0 HA ALA A 43 3.448 -6.835 4.612 1.00 0.00 H new ATOM 0 HB1 ALA A 43 5.523 -8.175 4.679 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.641 -8.249 6.223 1.00 0.00 H new ATOM 0 HB3 ALA A 43 4.569 -9.620 5.090 1.00 0.00 H new ATOM 768 N ARG A 44 2.683 -9.319 2.668 1.00 0.00 N ATOM 769 CA ARG A 44 2.584 -9.755 1.283 1.00 0.00 C ATOM 770 C ARG A 44 1.629 -8.863 0.500 1.00 0.00 C ATOM 771 O ARG A 44 1.815 -8.634 -0.696 1.00 0.00 O ATOM 772 CB ARG A 44 2.108 -11.206 1.231 1.00 0.00 C ATOM 773 CG ARG A 44 3.174 -12.214 1.628 1.00 0.00 C ATOM 774 CD ARG A 44 4.301 -12.266 0.609 1.00 0.00 C ATOM 775 NE ARG A 44 5.320 -13.247 0.968 1.00 0.00 N ATOM 776 CZ ARG A 44 6.259 -13.675 0.130 1.00 0.00 C ATOM 777 NH1 ARG A 44 6.303 -13.213 -1.112 1.00 0.00 N ATOM 778 NH2 ARG A 44 7.153 -14.567 0.533 1.00 0.00 N ATOM 0 H ARG A 44 2.168 -9.901 3.329 1.00 0.00 H new ATOM 0 HA ARG A 44 3.571 -9.682 0.825 1.00 0.00 H new ATOM 0 HB2 ARG A 44 1.248 -11.321 1.891 1.00 0.00 H new ATOM 0 HB3 ARG A 44 1.766 -11.431 0.221 1.00 0.00 H new ATOM 0 HG2 ARG A 44 3.578 -11.951 2.606 1.00 0.00 H new ATOM 0 HG3 ARG A 44 2.724 -13.202 1.724 1.00 0.00 H new ATOM 0 HD2 ARG A 44 3.892 -12.511 -0.371 1.00 0.00 H new ATOM 0 HD3 ARG A 44 4.760 -11.281 0.526 1.00 0.00 H new ATOM 0 HE ARG A 44 5.311 -13.626 1.915 1.00 0.00 H new ATOM 0 HH11 ARG A 44 5.616 -12.528 -1.426 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.024 -13.543 -1.753 1.00 0.00 H new ATOM 0 HH21 ARG A 44 7.121 -14.926 1.487 1.00 0.00 H new ATOM 0 HH22 ARG A 44 7.873 -14.894 -0.111 1.00 0.00 H new ATOM 792 N VAL A 45 0.606 -8.361 1.184 1.00 0.00 N ATOM 793 CA VAL A 45 -0.386 -7.498 0.556 1.00 0.00 C ATOM 794 C VAL A 45 0.043 -6.033 0.599 1.00 0.00 C ATOM 795 O VAL A 45 -0.300 -5.252 -0.289 1.00 0.00 O ATOM 796 CB VAL A 45 -1.764 -7.651 1.227 1.00 0.00 C ATOM 797 CG1 VAL A 45 -2.146 -9.119 1.321 1.00 0.00 C ATOM 798 CG2 VAL A 45 -1.775 -7.008 2.606 1.00 0.00 C ATOM 0 H VAL A 45 0.443 -8.538 2.175 1.00 0.00 H new ATOM 0 HA VAL A 45 -0.464 -7.810 -0.486 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.501 -7.137 0.610 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -3.122 -9.211 1.797 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -2.189 -9.549 0.320 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -1.402 -9.651 1.913 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.760 -7.131 3.057 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -1.025 -7.486 3.236 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -1.548 -5.946 2.514 1.00 0.00 H new ATOM 808 N LEU A 46 0.791 -5.667 1.636 1.00 0.00 N ATOM 809 CA LEU A 46 1.264 -4.294 1.789 1.00 0.00 C ATOM 810 C LEU A 46 2.655 -4.125 1.187 1.00 0.00 C ATOM 811 O LEU A 46 3.203 -3.023 1.168 1.00 0.00 O ATOM 812 CB LEU A 46 1.279 -3.893 3.268 1.00 0.00 C ATOM 813 CG LEU A 46 -0.095 -3.786 3.931 1.00 0.00 C ATOM 814 CD1 LEU A 46 0.055 -3.395 5.394 1.00 0.00 C ATOM 815 CD2 LEU A 46 -0.966 -2.780 3.192 1.00 0.00 C ATOM 0 H LEU A 46 1.082 -6.300 2.381 1.00 0.00 H new ATOM 0 HA LEU A 46 0.576 -3.640 1.253 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.874 -4.622 3.819 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.785 -2.932 3.362 1.00 0.00 H new ATOM 0 HG LEU A 46 -0.583 -4.760 3.882 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -0.930 -3.322 5.854 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.643 -4.151 5.914 1.00 0.00 H new ATOM 0 HD13 LEU A 46 0.560 -2.431 5.463 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.940 -2.716 3.677 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.487 -1.801 3.210 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.096 -3.101 2.158 1.00 0.00 H new ATOM 827 N ASN A 47 3.220 -5.228 0.700 1.00 0.00 N ATOM 828 CA ASN A 47 4.545 -5.215 0.089 1.00 0.00 C ATOM 829 C ASN A 47 5.591 -4.673 1.061 1.00 0.00 C ATOM 830 O ASN A 47 6.516 -3.963 0.664 1.00 0.00 O ATOM 831 CB ASN A 47 4.528 -4.370 -1.190 1.00 0.00 C ATOM 832 CG ASN A 47 5.765 -4.581 -2.044 1.00 0.00 C ATOM 833 OD1 ASN A 47 6.241 -3.657 -2.703 1.00 0.00 O ATOM 834 ND2 ASN A 47 6.290 -5.803 -2.039 1.00 0.00 N ATOM 0 H ASN A 47 2.777 -6.146 0.718 1.00 0.00 H new ATOM 0 HA ASN A 47 4.813 -6.241 -0.164 1.00 0.00 H new ATOM 0 HB2 ASN A 47 3.641 -4.618 -1.773 1.00 0.00 H new ATOM 0 HB3 ASN A 47 4.450 -3.316 -0.924 1.00 0.00 H new ATOM 0 HD21 ASN A 47 7.120 -6.004 -2.597 1.00 0.00 H new ATOM 0 HD22 ASN A 47 5.862 -6.539 -1.478 1.00 0.00 H new ATOM 841 N LEU A 48 5.444 -5.022 2.336 1.00 0.00 N ATOM 842 CA LEU A 48 6.375 -4.566 3.362 1.00 0.00 C ATOM 843 C LEU A 48 7.160 -5.735 3.949 1.00 0.00 C ATOM 844 O LEU A 48 6.953 -6.889 3.570 1.00 0.00 O ATOM 845 CB LEU A 48 5.620 -3.839 4.477 1.00 0.00 C ATOM 846 CG LEU A 48 4.624 -2.776 4.008 1.00 0.00 C ATOM 847 CD1 LEU A 48 3.961 -2.107 5.202 1.00 0.00 C ATOM 848 CD2 LEU A 48 5.311 -1.740 3.129 1.00 0.00 C ATOM 0 H LEU A 48 4.691 -5.617 2.682 1.00 0.00 H new ATOM 0 HA LEU A 48 7.079 -3.877 2.894 1.00 0.00 H new ATOM 0 HB2 LEU A 48 5.084 -4.578 5.072 1.00 0.00 H new ATOM 0 HB3 LEU A 48 6.347 -3.366 5.137 1.00 0.00 H new ATOM 0 HG LEU A 48 3.854 -3.268 3.414 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.256 -1.354 4.852 1.00 0.00 H new ATOM 0 HD12 LEU A 48 3.430 -2.856 5.790 1.00 0.00 H new ATOM 0 HD13 LEU A 48 4.722 -1.632 5.821 1.00 0.00 H new ATOM 0 HD21 LEU A 48 4.583 -0.995 2.808 1.00 0.00 H new ATOM 0 HD22 LEU A 48 6.105 -1.252 3.695 1.00 0.00 H new ATOM 0 HD23 LEU A 48 5.738 -2.231 2.254 1.00 0.00 H new ATOM 860 N THR A 49 8.062 -5.426 4.876 1.00 0.00 N ATOM 861 CA THR A 49 8.879 -6.446 5.523 1.00 0.00 C ATOM 862 C THR A 49 8.142 -7.051 6.714 1.00 0.00 C ATOM 863 O THR A 49 7.301 -6.398 7.331 1.00 0.00 O ATOM 864 CB THR A 49 10.223 -5.863 6.002 1.00 0.00 C ATOM 865 OG1 THR A 49 10.852 -5.144 4.936 1.00 0.00 O ATOM 866 CG2 THR A 49 11.155 -6.964 6.486 1.00 0.00 C ATOM 0 H THR A 49 8.245 -4.475 5.196 1.00 0.00 H new ATOM 0 HA THR A 49 9.074 -7.223 4.784 1.00 0.00 H new ATOM 0 HB THR A 49 10.020 -5.187 6.833 1.00 0.00 H new ATOM 0 HG1 THR A 49 11.704 -4.775 5.249 1.00 0.00 H new ATOM 0 HG21 THR A 49 12.096 -6.525 6.818 1.00 0.00 H new ATOM 0 HG22 THR A 49 10.690 -7.496 7.316 1.00 0.00 H new ATOM 0 HG23 THR A 49 11.348 -7.662 5.671 1.00 0.00 H new ATOM 874 N GLU A 50 8.458 -8.304 7.029 1.00 0.00 N ATOM 875 CA GLU A 50 7.825 -8.997 8.146 1.00 0.00 C ATOM 876 C GLU A 50 8.015 -8.230 9.451 1.00 0.00 C ATOM 877 O GLU A 50 7.125 -8.205 10.302 1.00 0.00 O ATOM 878 CB GLU A 50 8.394 -10.409 8.285 1.00 0.00 C ATOM 879 CG GLU A 50 8.121 -11.297 7.083 1.00 0.00 C ATOM 880 CD GLU A 50 8.675 -12.698 7.256 1.00 0.00 C ATOM 881 OE1 GLU A 50 7.981 -13.540 7.863 1.00 0.00 O ATOM 882 OE2 GLU A 50 9.802 -12.953 6.782 1.00 0.00 O ATOM 0 H GLU A 50 9.149 -8.860 6.526 1.00 0.00 H new ATOM 0 HA GLU A 50 6.757 -9.059 7.939 1.00 0.00 H new ATOM 0 HB2 GLU A 50 9.471 -10.344 8.441 1.00 0.00 H new ATOM 0 HB3 GLU A 50 7.971 -10.876 9.174 1.00 0.00 H new ATOM 0 HG2 GLU A 50 7.046 -11.354 6.914 1.00 0.00 H new ATOM 0 HG3 GLU A 50 8.560 -10.844 6.194 1.00 0.00 H new ATOM 889 N ARG A 51 9.179 -7.609 9.605 1.00 0.00 N ATOM 890 CA ARG A 51 9.483 -6.845 10.809 1.00 0.00 C ATOM 891 C ARG A 51 8.959 -5.417 10.709 1.00 0.00 C ATOM 892 O ARG A 51 8.582 -4.815 11.714 1.00 0.00 O ATOM 893 CB ARG A 51 10.985 -6.828 11.057 1.00 0.00 C ATOM 894 CG ARG A 51 11.508 -8.147 11.594 1.00 0.00 C ATOM 895 CD ARG A 51 13.016 -8.135 11.720 1.00 0.00 C ATOM 896 NE ARG A 51 13.476 -7.204 12.747 1.00 0.00 N ATOM 897 CZ ARG A 51 14.757 -7.019 13.056 1.00 0.00 C ATOM 898 NH1 ARG A 51 15.703 -7.698 12.420 1.00 0.00 N ATOM 899 NH2 ARG A 51 15.093 -6.154 14.004 1.00 0.00 N ATOM 0 H ARG A 51 9.927 -7.620 8.912 1.00 0.00 H new ATOM 0 HA ARG A 51 8.984 -7.332 11.646 1.00 0.00 H new ATOM 0 HB2 ARG A 51 11.500 -6.591 10.126 1.00 0.00 H new ATOM 0 HB3 ARG A 51 11.223 -6.033 11.764 1.00 0.00 H new ATOM 0 HG2 ARG A 51 11.062 -8.347 12.568 1.00 0.00 H new ATOM 0 HG3 ARG A 51 11.204 -8.957 10.932 1.00 0.00 H new ATOM 0 HD2 ARG A 51 13.367 -9.139 11.959 1.00 0.00 H new ATOM 0 HD3 ARG A 51 13.457 -7.863 10.761 1.00 0.00 H new ATOM 0 HE ARG A 51 12.776 -6.665 13.256 1.00 0.00 H new ATOM 0 HH11 ARG A 51 15.450 -8.365 11.691 1.00 0.00 H new ATOM 0 HH12 ARG A 51 16.684 -7.553 12.660 1.00 0.00 H new ATOM 0 HH21 ARG A 51 14.369 -5.630 14.496 1.00 0.00 H new ATOM 0 HH22 ARG A 51 16.075 -6.013 14.241 1.00 0.00 H new ATOM 913 N GLN A 52 8.933 -4.884 9.492 1.00 0.00 N ATOM 914 CA GLN A 52 8.465 -3.522 9.259 1.00 0.00 C ATOM 915 C GLN A 52 7.083 -3.297 9.866 1.00 0.00 C ATOM 916 O GLN A 52 6.755 -2.187 10.285 1.00 0.00 O ATOM 917 CB GLN A 52 8.427 -3.228 7.760 1.00 0.00 C ATOM 918 CG GLN A 52 8.122 -1.775 7.437 1.00 0.00 C ATOM 919 CD GLN A 52 8.038 -1.513 5.945 1.00 0.00 C ATOM 920 OE1 GLN A 52 8.694 -2.183 5.148 1.00 0.00 O ATOM 921 NE2 GLN A 52 7.229 -0.533 5.562 1.00 0.00 N ATOM 0 H GLN A 52 9.231 -5.376 8.650 1.00 0.00 H new ATOM 0 HA GLN A 52 9.164 -2.841 9.745 1.00 0.00 H new ATOM 0 HB2 GLN A 52 9.388 -3.496 7.320 1.00 0.00 H new ATOM 0 HB3 GLN A 52 7.674 -3.862 7.292 1.00 0.00 H new ATOM 0 HG2 GLN A 52 7.179 -1.493 7.905 1.00 0.00 H new ATOM 0 HG3 GLN A 52 8.895 -1.141 7.870 1.00 0.00 H new ATOM 0 HE21 GLN A 52 6.704 -0.004 6.258 1.00 0.00 H new ATOM 0 HE22 GLN A 52 7.132 -0.309 4.572 1.00 0.00 H new ATOM 930 N VAL A 53 6.279 -4.353 9.910 1.00 0.00 N ATOM 931 CA VAL A 53 4.932 -4.264 10.460 1.00 0.00 C ATOM 932 C VAL A 53 4.950 -3.874 11.936 1.00 0.00 C ATOM 933 O VAL A 53 4.417 -2.832 12.317 1.00 0.00 O ATOM 934 CB VAL A 53 4.173 -5.597 10.305 1.00 0.00 C ATOM 935 CG1 VAL A 53 2.750 -5.468 10.825 1.00 0.00 C ATOM 936 CG2 VAL A 53 4.179 -6.049 8.854 1.00 0.00 C ATOM 0 H VAL A 53 6.536 -5.280 9.572 1.00 0.00 H new ATOM 0 HA VAL A 53 4.418 -3.487 9.894 1.00 0.00 H new ATOM 0 HB VAL A 53 4.684 -6.354 10.900 1.00 0.00 H new ATOM 0 HG11 VAL A 53 2.232 -6.419 10.706 1.00 0.00 H new ATOM 0 HG12 VAL A 53 2.772 -5.196 11.880 1.00 0.00 H new ATOM 0 HG13 VAL A 53 2.225 -4.696 10.262 1.00 0.00 H new ATOM 0 HG21 VAL A 53 3.639 -6.991 8.764 1.00 0.00 H new ATOM 0 HG22 VAL A 53 3.695 -5.293 8.235 1.00 0.00 H new ATOM 0 HG23 VAL A 53 5.207 -6.187 8.520 1.00 0.00 H new ATOM 946 N LYS A 54 5.566 -4.715 12.762 1.00 0.00 N ATOM 947 CA LYS A 54 5.638 -4.462 14.198 1.00 0.00 C ATOM 948 C LYS A 54 6.402 -3.176 14.506 1.00 0.00 C ATOM 949 O LYS A 54 6.072 -2.463 15.454 1.00 0.00 O ATOM 950 CB LYS A 54 6.292 -5.645 14.916 1.00 0.00 C ATOM 951 CG LYS A 54 7.714 -5.924 14.474 1.00 0.00 C ATOM 952 CD LYS A 54 8.281 -7.134 15.195 1.00 0.00 C ATOM 953 CE LYS A 54 9.785 -7.219 15.029 1.00 0.00 C ATOM 954 NZ LYS A 54 10.349 -8.431 15.685 1.00 0.00 N ATOM 0 H LYS A 54 6.022 -5.577 12.462 1.00 0.00 H new ATOM 0 HA LYS A 54 4.618 -4.341 14.562 1.00 0.00 H new ATOM 0 HB2 LYS A 54 6.287 -5.454 15.989 1.00 0.00 H new ATOM 0 HB3 LYS A 54 5.689 -6.537 14.749 1.00 0.00 H new ATOM 0 HG2 LYS A 54 7.737 -6.094 13.398 1.00 0.00 H new ATOM 0 HG3 LYS A 54 8.338 -5.053 14.673 1.00 0.00 H new ATOM 0 HD2 LYS A 54 8.033 -7.078 16.255 1.00 0.00 H new ATOM 0 HD3 LYS A 54 7.818 -8.041 14.807 1.00 0.00 H new ATOM 0 HE2 LYS A 54 10.033 -7.232 13.968 1.00 0.00 H new ATOM 0 HE3 LYS A 54 10.248 -6.328 15.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 11.380 -8.452 15.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 10.135 -8.406 16.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 9.927 -9.283 15.263 1.00 0.00 H new ATOM 968 N ILE A 55 7.422 -2.881 13.704 1.00 0.00 N ATOM 969 CA ILE A 55 8.224 -1.679 13.902 1.00 0.00 C ATOM 970 C ILE A 55 7.405 -0.423 13.617 1.00 0.00 C ATOM 971 O ILE A 55 7.630 0.627 14.219 1.00 0.00 O ATOM 972 CB ILE A 55 9.480 -1.680 13.005 1.00 0.00 C ATOM 973 CG1 ILE A 55 10.342 -2.910 13.302 1.00 0.00 C ATOM 974 CG2 ILE A 55 10.284 -0.403 13.211 1.00 0.00 C ATOM 975 CD1 ILE A 55 11.482 -3.105 12.325 1.00 0.00 C ATOM 0 H ILE A 55 7.711 -3.457 12.913 1.00 0.00 H new ATOM 0 HA ILE A 55 8.539 -1.677 14.946 1.00 0.00 H new ATOM 0 HB ILE A 55 9.163 -1.721 11.963 1.00 0.00 H new ATOM 0 HG12 ILE A 55 10.749 -2.822 14.309 1.00 0.00 H new ATOM 0 HG13 ILE A 55 9.709 -3.797 13.290 1.00 0.00 H new ATOM 0 HG21 ILE A 55 11.166 -0.421 12.571 1.00 0.00 H new ATOM 0 HG22 ILE A 55 9.668 0.460 12.956 1.00 0.00 H new ATOM 0 HG23 ILE A 55 10.594 -0.332 14.254 1.00 0.00 H new ATOM 0 HD11 ILE A 55 12.048 -3.995 12.599 1.00 0.00 H new ATOM 0 HD12 ILE A 55 11.082 -3.225 11.318 1.00 0.00 H new ATOM 0 HD13 ILE A 55 12.138 -2.235 12.353 1.00 0.00 H new ATOM 987 N TRP A 56 6.451 -0.540 12.699 1.00 0.00 N ATOM 988 CA TRP A 56 5.599 0.585 12.332 1.00 0.00 C ATOM 989 C TRP A 56 4.725 1.015 13.507 1.00 0.00 C ATOM 990 O TRP A 56 4.686 2.192 13.865 1.00 0.00 O ATOM 991 CB TRP A 56 4.723 0.218 11.132 1.00 0.00 C ATOM 992 CG TRP A 56 3.812 1.327 10.699 1.00 0.00 C ATOM 993 CD1 TRP A 56 2.447 1.323 10.728 1.00 0.00 C ATOM 994 CD2 TRP A 56 4.199 2.604 10.177 1.00 0.00 C ATOM 995 NE1 TRP A 56 1.962 2.518 10.255 1.00 0.00 N ATOM 996 CE2 TRP A 56 3.018 3.321 9.911 1.00 0.00 C ATOM 997 CE3 TRP A 56 5.430 3.209 9.909 1.00 0.00 C ATOM 998 CZ2 TRP A 56 3.032 4.613 9.389 1.00 0.00 C ATOM 999 CZ3 TRP A 56 5.443 4.491 9.392 1.00 0.00 C ATOM 1000 CH2 TRP A 56 4.251 5.181 9.138 1.00 0.00 C ATOM 0 H TRP A 56 6.249 -1.404 12.195 1.00 0.00 H new ATOM 0 HA TRP A 56 6.242 1.422 12.060 1.00 0.00 H new ATOM 0 HB2 TRP A 56 5.364 -0.063 10.296 1.00 0.00 H new ATOM 0 HB3 TRP A 56 4.124 -0.657 11.383 1.00 0.00 H new ATOM 0 HD1 TRP A 56 1.838 0.501 11.072 1.00 0.00 H new ATOM 0 HE1 TRP A 56 0.976 2.767 10.173 1.00 0.00 H new ATOM 0 HE3 TRP A 56 6.354 2.685 10.102 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 2.114 5.146 9.190 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 6.388 4.969 9.180 1.00 0.00 H new ATOM 0 HH2 TRP A 56 4.295 6.182 8.736 1.00 0.00 H new ATOM 1011 N PHE A 57 4.025 0.053 14.104 1.00 0.00 N ATOM 1012 CA PHE A 57 3.151 0.334 15.239 1.00 0.00 C ATOM 1013 C PHE A 57 3.958 0.745 16.466 1.00 0.00 C ATOM 1014 O PHE A 57 3.551 1.630 17.218 1.00 0.00 O ATOM 1015 CB PHE A 57 2.294 -0.890 15.568 1.00 0.00 C ATOM 1016 CG PHE A 57 1.276 -1.213 14.514 1.00 0.00 C ATOM 1017 CD1 PHE A 57 0.070 -0.533 14.464 1.00 0.00 C ATOM 1018 CD2 PHE A 57 1.523 -2.201 13.574 1.00 0.00 C ATOM 1019 CE1 PHE A 57 -0.870 -0.830 13.496 1.00 0.00 C ATOM 1020 CE2 PHE A 57 0.586 -2.503 12.603 1.00 0.00 C ATOM 1021 CZ PHE A 57 -0.612 -1.816 12.565 1.00 0.00 C ATOM 0 H PHE A 57 4.046 -0.927 13.821 1.00 0.00 H new ATOM 0 HA PHE A 57 2.500 1.163 14.961 1.00 0.00 H new ATOM 0 HB2 PHE A 57 2.946 -1.752 15.708 1.00 0.00 H new ATOM 0 HB3 PHE A 57 1.782 -0.721 16.515 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -0.138 0.239 15.191 1.00 0.00 H new ATOM 0 HD2 PHE A 57 2.458 -2.741 13.600 1.00 0.00 H new ATOM 0 HE1 PHE A 57 -1.806 -0.291 13.468 1.00 0.00 H new ATOM 0 HE2 PHE A 57 0.790 -3.275 11.876 1.00 0.00 H new ATOM 0 HZ PHE A 57 -1.346 -2.050 11.808 1.00 0.00 H new ATOM 1031 N GLN A 58 5.101 0.096 16.661 1.00 0.00 N ATOM 1032 CA GLN A 58 5.965 0.389 17.798 1.00 0.00 C ATOM 1033 C GLN A 58 6.391 1.853 17.796 1.00 0.00 C ATOM 1034 O GLN A 58 6.287 2.539 18.812 1.00 0.00 O ATOM 1035 CB GLN A 58 7.197 -0.514 17.770 1.00 0.00 C ATOM 1036 CG GLN A 58 8.067 -0.389 19.009 1.00 0.00 C ATOM 1037 CD GLN A 58 7.309 -0.680 20.290 1.00 0.00 C ATOM 1038 OE1 GLN A 58 7.263 -1.821 20.752 1.00 0.00 O ATOM 1039 NE2 GLN A 58 6.706 0.352 20.870 1.00 0.00 N ATOM 0 H GLN A 58 5.451 -0.638 16.045 1.00 0.00 H new ATOM 0 HA GLN A 58 5.402 0.197 18.711 1.00 0.00 H new ATOM 0 HB2 GLN A 58 6.876 -1.550 17.664 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.794 -0.274 16.890 1.00 0.00 H new ATOM 0 HG2 GLN A 58 8.910 -1.076 18.927 1.00 0.00 H new ATOM 0 HG3 GLN A 58 8.480 0.618 19.057 1.00 0.00 H new ATOM 0 HE21 GLN A 58 6.770 1.281 20.453 1.00 0.00 H new ATOM 0 HE22 GLN A 58 6.179 0.216 21.733 1.00 0.00 H new ATOM 1048 N ASN A 59 6.872 2.321 16.649 1.00 0.00 N ATOM 1049 CA ASN A 59 7.311 3.706 16.511 1.00 0.00 C ATOM 1050 C ASN A 59 6.198 4.674 16.905 1.00 0.00 C ATOM 1051 O ASN A 59 6.428 5.635 17.641 1.00 0.00 O ATOM 1052 CB ASN A 59 7.759 3.982 15.074 1.00 0.00 C ATOM 1053 CG ASN A 59 9.044 3.259 14.717 1.00 0.00 C ATOM 1054 OD1 ASN A 59 9.894 3.017 15.574 1.00 0.00 O ATOM 1055 ND2 ASN A 59 9.192 2.907 13.444 1.00 0.00 N ATOM 0 H ASN A 59 6.968 1.762 15.801 1.00 0.00 H new ATOM 0 HA ASN A 59 8.155 3.860 17.183 1.00 0.00 H new ATOM 0 HB2 ASN A 59 6.971 3.676 14.386 1.00 0.00 H new ATOM 0 HB3 ASN A 59 7.900 5.055 14.941 1.00 0.00 H new ATOM 0 HD21 ASN A 59 10.035 2.417 13.145 1.00 0.00 H new ATOM 0 HD22 ASN A 59 8.463 3.127 12.766 1.00 0.00 H new ATOM 1062 N ARG A 60 4.992 4.413 16.410 1.00 0.00 N ATOM 1063 CA ARG A 60 3.841 5.258 16.711 1.00 0.00 C ATOM 1064 C ARG A 60 3.537 5.251 18.208 1.00 0.00 C ATOM 1065 O ARG A 60 2.884 6.157 18.723 1.00 0.00 O ATOM 1066 CB ARG A 60 2.615 4.793 15.922 1.00 0.00 C ATOM 1067 CG ARG A 60 2.747 4.987 14.419 1.00 0.00 C ATOM 1068 CD ARG A 60 2.784 6.461 14.043 1.00 0.00 C ATOM 1069 NE ARG A 60 2.839 6.655 12.596 1.00 0.00 N ATOM 1070 CZ ARG A 60 3.091 7.824 12.016 1.00 0.00 C ATOM 1071 NH1 ARG A 60 3.309 8.905 12.756 1.00 0.00 N ATOM 1072 NH2 ARG A 60 3.125 7.915 10.693 1.00 0.00 N ATOM 0 H ARG A 60 4.786 3.623 15.799 1.00 0.00 H new ATOM 0 HA ARG A 60 4.084 6.278 16.414 1.00 0.00 H new ATOM 0 HB2 ARG A 60 2.439 3.737 16.129 1.00 0.00 H new ATOM 0 HB3 ARG A 60 1.739 5.337 16.274 1.00 0.00 H new ATOM 0 HG2 ARG A 60 3.656 4.499 14.067 1.00 0.00 H new ATOM 0 HG3 ARG A 60 1.910 4.504 13.915 1.00 0.00 H new ATOM 0 HD2 ARG A 60 1.901 6.959 14.442 1.00 0.00 H new ATOM 0 HD3 ARG A 60 3.652 6.931 14.505 1.00 0.00 H new ATOM 0 HE ARG A 60 2.674 5.847 11.996 1.00 0.00 H new ATOM 0 HH11 ARG A 60 3.283 8.840 13.774 1.00 0.00 H new ATOM 0 HH12 ARG A 60 3.502 9.800 12.307 1.00 0.00 H new ATOM 0 HH21 ARG A 60 2.958 7.088 10.120 1.00 0.00 H new ATOM 0 HH22 ARG A 60 3.318 8.812 10.248 1.00 0.00 H new ATOM 1086 N ARG A 61 3.999 4.211 18.897 1.00 0.00 N ATOM 1087 CA ARG A 61 3.786 4.090 20.335 1.00 0.00 C ATOM 1088 C ARG A 61 4.839 4.875 21.113 1.00 0.00 C ATOM 1089 O ARG A 61 4.541 5.469 22.150 1.00 0.00 O ATOM 1090 CB ARG A 61 3.813 2.620 20.760 1.00 0.00 C ATOM 1091 CG ARG A 61 2.597 1.830 20.305 1.00 0.00 C ATOM 1092 CD ARG A 61 1.321 2.349 20.949 1.00 0.00 C ATOM 1093 NE ARG A 61 0.147 1.591 20.528 1.00 0.00 N ATOM 1094 CZ ARG A 61 -1.102 1.947 20.815 1.00 0.00 C ATOM 1095 NH1 ARG A 61 -1.336 3.049 21.516 1.00 0.00 N ATOM 1096 NH2 ARG A 61 -2.119 1.203 20.400 1.00 0.00 N ATOM 0 H ARG A 61 4.523 3.440 18.482 1.00 0.00 H new ATOM 0 HA ARG A 61 2.805 4.507 20.563 1.00 0.00 H new ATOM 0 HB2 ARG A 61 4.711 2.151 20.358 1.00 0.00 H new ATOM 0 HB3 ARG A 61 3.884 2.566 21.846 1.00 0.00 H new ATOM 0 HG2 ARG A 61 2.508 1.890 19.220 1.00 0.00 H new ATOM 0 HG3 ARG A 61 2.731 0.778 20.557 1.00 0.00 H new ATOM 0 HD2 ARG A 61 1.416 2.297 22.034 1.00 0.00 H new ATOM 0 HD3 ARG A 61 1.186 3.399 20.690 1.00 0.00 H new ATOM 0 HE ARG A 61 0.292 0.741 19.983 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -0.557 3.625 21.836 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -2.295 3.320 21.735 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -1.944 0.356 19.860 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -3.076 1.478 20.621 1.00 0.00 H new ATOM 1110 N MET A 62 6.071 4.869 20.608 1.00 0.00 N ATOM 1111 CA MET A 62 7.171 5.574 21.258 1.00 0.00 C ATOM 1112 C MET A 62 6.839 7.048 21.462 1.00 0.00 C ATOM 1113 O MET A 62 7.053 7.593 22.544 1.00 0.00 O ATOM 1114 CB MET A 62 8.454 5.439 20.435 1.00 0.00 C ATOM 1115 CG MET A 62 8.773 4.008 20.042 1.00 0.00 C ATOM 1116 SD MET A 62 10.487 3.791 19.526 1.00 0.00 S ATOM 1117 CE MET A 62 10.587 4.953 18.167 1.00 0.00 C ATOM 0 H MET A 62 6.332 4.383 19.750 1.00 0.00 H new ATOM 0 HA MET A 62 7.324 5.119 22.236 1.00 0.00 H new ATOM 0 HB2 MET A 62 8.363 6.044 19.533 1.00 0.00 H new ATOM 0 HB3 MET A 62 9.288 5.845 21.008 1.00 0.00 H new ATOM 0 HG2 MET A 62 8.566 3.350 20.886 1.00 0.00 H new ATOM 0 HG3 MET A 62 8.113 3.703 19.230 1.00 0.00 H new ATOM 0 HE1 MET A 62 11.034 4.463 17.302 1.00 0.00 H new ATOM 0 HE2 MET A 62 9.586 5.300 17.911 1.00 0.00 H new ATOM 0 HE3 MET A 62 11.202 5.804 18.460 1.00 0.00 H new ATOM 1127 N LYS A 63 6.318 7.689 20.422 1.00 0.00 N ATOM 1128 CA LYS A 63 5.959 9.100 20.503 1.00 0.00 C ATOM 1129 C LYS A 63 4.937 9.330 21.612 1.00 0.00 C ATOM 1130 O LYS A 63 4.907 10.391 22.235 1.00 0.00 O ATOM 1131 CB LYS A 63 5.403 9.593 19.164 1.00 0.00 C ATOM 1132 CG LYS A 63 4.142 8.868 18.722 1.00 0.00 C ATOM 1133 CD LYS A 63 3.563 9.469 17.450 1.00 0.00 C ATOM 1134 CE LYS A 63 3.057 10.886 17.680 1.00 0.00 C ATOM 1135 NZ LYS A 63 2.467 11.473 16.445 1.00 0.00 N ATOM 0 H LYS A 63 6.135 7.256 19.517 1.00 0.00 H new ATOM 0 HA LYS A 63 6.860 9.667 20.736 1.00 0.00 H new ATOM 0 HB2 LYS A 63 5.191 10.660 19.239 1.00 0.00 H new ATOM 0 HB3 LYS A 63 6.168 9.474 18.397 1.00 0.00 H new ATOM 0 HG2 LYS A 63 4.367 7.814 18.557 1.00 0.00 H new ATOM 0 HG3 LYS A 63 3.398 8.914 19.517 1.00 0.00 H new ATOM 0 HD2 LYS A 63 4.325 9.476 16.671 1.00 0.00 H new ATOM 0 HD3 LYS A 63 2.746 8.844 17.091 1.00 0.00 H new ATOM 0 HE2 LYS A 63 2.308 10.880 18.472 1.00 0.00 H new ATOM 0 HE3 LYS A 63 3.879 11.514 18.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 2.134 12.438 16.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 3.188 11.503 15.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 1.666 10.889 16.131 1.00 0.00 H new