USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 381 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 21 THR OG1 : rot -91:sc= 0.229 USER MOD Set 1.2: A 22 GLN : amide:sc= -0.214 K(o=0.016,f=-4) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot -70:sc= -1.11 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 13:sc= 0.327 USER MOD Single : A 36 SER OG : rot 180:sc= -0.0131 USER MOD Single : A 39 THR OG1 : rot 180:sc=-0.00505 USER MOD Single : A 40 GLN : amide:sc= -0.198 X(o=-0.2,f=-0.2) USER MOD Single : A 50 THR OG1 : rot -69:sc= 0.334 USER MOD Single : A 51 LYS NZ :NH3+ -134:sc= 0.979 (180deg=0.026) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot -15:sc= 0.409 USER MOD Single : A 62 SER OG : rot 87:sc= 0.0404 USER MOD ----------------------------------------------------------------- ATOM 285 N THR A 21 -10.204 1.004 5.345 1.00 0.00 N ATOM 286 CA THR A 21 -10.656 1.288 6.702 1.00 0.00 C ATOM 287 C THR A 21 -9.481 1.328 7.675 1.00 0.00 C ATOM 288 O THR A 21 -8.374 0.911 7.340 1.00 0.00 O ATOM 289 CB THR A 21 -11.673 0.238 7.187 1.00 0.00 C ATOM 290 OG1 THR A 21 -12.260 0.661 8.423 1.00 0.00 O ATOM 291 CG2 THR A 21 -11.007 -1.116 7.372 1.00 0.00 C ATOM 0 HA THR A 21 -11.138 2.265 6.677 1.00 0.00 H new ATOM 0 HB THR A 21 -12.451 0.140 6.430 1.00 0.00 H new ATOM 0 HG1 THR A 21 -11.731 0.315 9.172 1.00 0.00 H new ATOM 0 HG21 THR A 21 -11.745 -1.841 7.715 1.00 0.00 H new ATOM 0 HG22 THR A 21 -10.587 -1.448 6.422 1.00 0.00 H new ATOM 0 HG23 THR A 21 -10.211 -1.032 8.111 1.00 0.00 H new ATOM 299 N GLN A 22 -9.733 1.833 8.877 1.00 0.00 N ATOM 300 CA GLN A 22 -8.697 1.928 9.897 1.00 0.00 C ATOM 301 C GLN A 22 -8.082 0.561 10.178 1.00 0.00 C ATOM 302 O GLN A 22 -6.909 0.457 10.535 1.00 0.00 O ATOM 303 CB GLN A 22 -9.272 2.517 11.187 1.00 0.00 C ATOM 304 CG GLN A 22 -10.235 1.585 11.905 1.00 0.00 C ATOM 305 CD GLN A 22 -11.667 1.756 11.439 1.00 0.00 C ATOM 306 OE1 GLN A 22 -12.293 0.809 10.959 1.00 0.00 O ATOM 307 NE2 GLN A 22 -12.196 2.965 11.580 1.00 0.00 N ATOM 0 H GLN A 22 -10.646 2.183 9.169 1.00 0.00 H new ATOM 0 HA GLN A 22 -7.915 2.588 9.523 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -8.452 2.767 11.860 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -9.787 3.449 10.953 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.925 0.553 11.743 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -10.181 1.769 12.978 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -11.641 3.721 11.983 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -13.157 3.139 11.286 1.00 0.00 H new ATOM 316 N GLY A 23 -8.885 -0.487 10.015 1.00 0.00 N ATOM 317 CA GLY A 23 -8.403 -1.834 10.257 1.00 0.00 C ATOM 318 C GLY A 23 -7.217 -2.192 9.381 1.00 0.00 C ATOM 319 O GLY A 23 -6.179 -2.626 9.879 1.00 0.00 O ATOM 0 H GLY A 23 -9.860 -0.427 9.720 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.120 -1.932 11.305 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.211 -2.543 10.077 1.00 0.00 H new ATOM 323 N GLN A 24 -7.374 -2.011 8.073 1.00 0.00 N ATOM 324 CA GLN A 24 -6.309 -2.319 7.128 1.00 0.00 C ATOM 325 C GLN A 24 -5.093 -1.431 7.368 1.00 0.00 C ATOM 326 O GLN A 24 -3.995 -1.920 7.633 1.00 0.00 O ATOM 327 CB GLN A 24 -6.808 -2.147 5.692 1.00 0.00 C ATOM 328 CG GLN A 24 -7.845 -3.177 5.280 1.00 0.00 C ATOM 329 CD GLN A 24 -8.652 -2.742 4.071 1.00 0.00 C ATOM 330 OE1 GLN A 24 -9.877 -2.635 4.134 1.00 0.00 O ATOM 331 NE2 GLN A 24 -7.967 -2.490 2.962 1.00 0.00 N ATOM 0 H GLN A 24 -8.228 -1.653 7.645 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.012 -3.357 7.280 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.235 -1.150 5.582 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.959 -2.207 5.012 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.346 -4.121 5.059 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.520 -3.361 6.116 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.952 -2.592 2.955 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.456 -2.195 2.117 1.00 0.00 H new ATOM 340 N VAL A 25 -5.296 -0.121 7.272 1.00 0.00 N ATOM 341 CA VAL A 25 -4.217 0.838 7.478 1.00 0.00 C ATOM 342 C VAL A 25 -3.479 0.562 8.783 1.00 0.00 C ATOM 343 O VAL A 25 -2.252 0.636 8.844 1.00 0.00 O ATOM 344 CB VAL A 25 -4.745 2.284 7.496 1.00 0.00 C ATOM 345 CG1 VAL A 25 -3.609 3.265 7.740 1.00 0.00 C ATOM 346 CG2 VAL A 25 -5.468 2.603 6.196 1.00 0.00 C ATOM 0 H VAL A 25 -6.198 0.301 7.053 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.528 0.722 6.642 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.458 2.382 8.315 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.002 4.282 7.749 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -3.141 3.048 8.700 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -2.869 3.169 6.946 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -5.835 3.629 6.226 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -4.779 2.488 5.359 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.309 1.921 6.070 1.00 0.00 H new ATOM 356 N LYS A 26 -4.236 0.240 9.827 1.00 0.00 N ATOM 357 CA LYS A 26 -3.656 -0.050 11.133 1.00 0.00 C ATOM 358 C LYS A 26 -2.572 -1.117 11.021 1.00 0.00 C ATOM 359 O LYS A 26 -1.515 -1.009 11.646 1.00 0.00 O ATOM 360 CB LYS A 26 -4.744 -0.513 12.105 1.00 0.00 C ATOM 361 CG LYS A 26 -4.219 -0.844 13.492 1.00 0.00 C ATOM 362 CD LYS A 26 -3.810 0.409 14.248 1.00 0.00 C ATOM 363 CE LYS A 26 -3.392 0.088 15.675 1.00 0.00 C ATOM 364 NZ LYS A 26 -4.550 0.117 16.610 1.00 0.00 N ATOM 0 H LYS A 26 -5.253 0.173 9.794 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.203 0.865 11.514 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.501 0.267 12.189 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.237 -1.393 11.693 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.986 -1.375 14.055 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.364 -1.514 13.408 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.986 0.897 13.727 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.641 1.115 14.261 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.926 -0.897 15.704 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.641 0.806 16.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.225 -0.107 17.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.980 1.064 16.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.255 -0.586 16.311 1.00 0.00 H new ATOM 378 N ILE A 27 -2.838 -2.145 10.223 1.00 0.00 N ATOM 379 CA ILE A 27 -1.884 -3.229 10.029 1.00 0.00 C ATOM 380 C ILE A 27 -0.600 -2.721 9.378 1.00 0.00 C ATOM 381 O ILE A 27 0.501 -3.104 9.771 1.00 0.00 O ATOM 382 CB ILE A 27 -2.477 -4.353 9.159 1.00 0.00 C ATOM 383 CG1 ILE A 27 -3.743 -4.915 9.810 1.00 0.00 C ATOM 384 CG2 ILE A 27 -1.451 -5.455 8.945 1.00 0.00 C ATOM 385 CD1 ILE A 27 -4.590 -5.742 8.867 1.00 0.00 C ATOM 0 H ILE A 27 -3.707 -2.250 9.700 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.655 -3.628 11.017 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.743 -3.939 8.187 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.460 -5.529 10.665 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.342 -4.089 10.194 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.885 -6.242 8.328 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.574 -5.044 8.444 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.157 -5.870 9.909 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -5.470 -6.108 9.395 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -4.903 -5.126 8.024 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -4.008 -6.588 8.502 1.00 0.00 H new ATOM 397 N LEU A 28 -0.752 -1.858 8.381 1.00 0.00 N ATOM 398 CA LEU A 28 0.393 -1.295 7.675 1.00 0.00 C ATOM 399 C LEU A 28 1.147 -0.306 8.560 1.00 0.00 C ATOM 400 O LEU A 28 2.320 -0.507 8.871 1.00 0.00 O ATOM 401 CB LEU A 28 -0.062 -0.601 6.389 1.00 0.00 C ATOM 402 CG LEU A 28 -0.875 -1.458 5.417 1.00 0.00 C ATOM 403 CD1 LEU A 28 -1.355 -0.622 4.242 1.00 0.00 C ATOM 404 CD2 LEU A 28 -0.049 -2.641 4.931 1.00 0.00 C ATOM 0 H LEU A 28 -1.657 -1.532 8.043 1.00 0.00 H new ATOM 0 HA LEU A 28 1.066 -2.113 7.419 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.658 0.270 6.661 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.821 -0.232 5.867 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.749 -1.842 5.944 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.931 -1.248 3.561 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.983 0.191 4.606 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.495 -0.208 3.715 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.643 -3.240 4.240 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.843 -2.277 4.421 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.245 -3.254 5.783 1.00 0.00 H new ATOM 416 N GLU A 29 0.462 0.760 8.960 1.00 0.00 N ATOM 417 CA GLU A 29 1.066 1.780 9.811 1.00 0.00 C ATOM 418 C GLU A 29 1.981 1.145 10.854 1.00 0.00 C ATOM 419 O GLU A 29 3.050 1.674 11.163 1.00 0.00 O ATOM 420 CB GLU A 29 -0.019 2.605 10.504 1.00 0.00 C ATOM 421 CG GLU A 29 -0.484 3.803 9.695 1.00 0.00 C ATOM 422 CD GLU A 29 -1.410 4.714 10.477 1.00 0.00 C ATOM 423 OE1 GLU A 29 -2.617 4.402 10.560 1.00 0.00 O ATOM 424 OE2 GLU A 29 -0.929 5.738 11.004 1.00 0.00 O ATOM 0 H GLU A 29 -0.510 0.940 8.709 1.00 0.00 H new ATOM 0 HA GLU A 29 1.664 2.437 9.179 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.875 1.963 10.711 1.00 0.00 H new ATOM 0 HB3 GLU A 29 0.359 2.952 11.466 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.385 4.372 9.364 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.996 3.454 8.798 1.00 0.00 H new ATOM 431 N ASP A 30 1.556 0.007 11.393 1.00 0.00 N ATOM 432 CA ASP A 30 2.337 -0.700 12.401 1.00 0.00 C ATOM 433 C ASP A 30 3.697 -1.111 11.846 1.00 0.00 C ATOM 434 O ASP A 30 4.723 -0.943 12.503 1.00 0.00 O ATOM 435 CB ASP A 30 1.578 -1.935 12.890 1.00 0.00 C ATOM 436 CG ASP A 30 2.115 -2.460 14.208 1.00 0.00 C ATOM 437 OD1 ASP A 30 1.856 -1.822 15.249 1.00 0.00 O ATOM 438 OD2 ASP A 30 2.795 -3.507 14.195 1.00 0.00 O ATOM 0 H ASP A 30 0.675 -0.445 11.148 1.00 0.00 H new ATOM 0 HA ASP A 30 2.497 -0.024 13.241 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.522 -1.688 13.004 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.642 -2.720 12.136 1.00 0.00 H new ATOM 443 N SER A 31 3.696 -1.649 10.630 1.00 0.00 N ATOM 444 CA SER A 31 4.929 -2.089 9.988 1.00 0.00 C ATOM 445 C SER A 31 5.761 -0.893 9.534 1.00 0.00 C ATOM 446 O SER A 31 6.990 -0.906 9.628 1.00 0.00 O ATOM 447 CB SER A 31 4.613 -2.987 8.790 1.00 0.00 C ATOM 448 OG SER A 31 4.546 -4.348 9.177 1.00 0.00 O ATOM 0 H SER A 31 2.855 -1.790 10.070 1.00 0.00 H new ATOM 0 HA SER A 31 5.507 -2.657 10.717 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.665 -2.685 8.345 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.379 -2.861 8.025 1.00 0.00 H new ATOM 0 HG SER A 31 5.444 -4.668 9.404 1.00 0.00 H new ATOM 454 N PHE A 32 5.084 0.139 9.042 1.00 0.00 N ATOM 455 CA PHE A 32 5.760 1.344 8.574 1.00 0.00 C ATOM 456 C PHE A 32 6.284 2.165 9.748 1.00 0.00 C ATOM 457 O PHE A 32 7.493 2.325 9.918 1.00 0.00 O ATOM 458 CB PHE A 32 4.807 2.192 7.728 1.00 0.00 C ATOM 459 CG PHE A 32 5.488 3.322 7.011 1.00 0.00 C ATOM 460 CD1 PHE A 32 6.318 3.074 5.929 1.00 0.00 C ATOM 461 CD2 PHE A 32 5.298 4.633 7.417 1.00 0.00 C ATOM 462 CE1 PHE A 32 6.945 4.111 5.267 1.00 0.00 C ATOM 463 CE2 PHE A 32 5.922 5.675 6.759 1.00 0.00 C ATOM 464 CZ PHE A 32 6.750 5.415 5.682 1.00 0.00 C ATOM 0 H PHE A 32 4.068 0.165 8.957 1.00 0.00 H new ATOM 0 HA PHE A 32 6.608 1.040 7.960 1.00 0.00 H new ATOM 0 HB2 PHE A 32 4.316 1.551 6.996 1.00 0.00 H new ATOM 0 HB3 PHE A 32 4.026 2.598 8.371 1.00 0.00 H new ATOM 0 HD1 PHE A 32 6.476 2.058 5.600 1.00 0.00 H new ATOM 0 HD2 PHE A 32 4.654 4.843 8.258 1.00 0.00 H new ATOM 0 HE1 PHE A 32 7.588 3.903 4.425 1.00 0.00 H new ATOM 0 HE2 PHE A 32 5.763 6.692 7.085 1.00 0.00 H new ATOM 0 HZ PHE A 32 7.242 6.227 5.168 1.00 0.00 H new ATOM 474 N LEU A 33 5.367 2.685 10.555 1.00 0.00 N ATOM 475 CA LEU A 33 5.735 3.490 11.714 1.00 0.00 C ATOM 476 C LEU A 33 6.896 2.856 12.472 1.00 0.00 C ATOM 477 O LEU A 33 7.743 3.555 13.030 1.00 0.00 O ATOM 478 CB LEU A 33 4.533 3.657 12.647 1.00 0.00 C ATOM 479 CG LEU A 33 3.413 4.567 12.143 1.00 0.00 C ATOM 480 CD1 LEU A 33 2.124 4.299 12.905 1.00 0.00 C ATOM 481 CD2 LEU A 33 3.817 6.029 12.269 1.00 0.00 C ATOM 0 H LEU A 33 4.362 2.564 10.428 1.00 0.00 H new ATOM 0 HA LEU A 33 6.050 4.471 11.358 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.112 2.671 12.844 1.00 0.00 H new ATOM 0 HB3 LEU A 33 4.890 4.047 13.600 1.00 0.00 H new ATOM 0 HG LEU A 33 3.239 4.349 11.089 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.338 4.956 12.533 1.00 0.00 H new ATOM 0 HD12 LEU A 33 1.826 3.260 12.763 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.283 4.489 13.967 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.008 6.663 11.906 1.00 0.00 H new ATOM 0 HD22 LEU A 33 4.019 6.262 13.315 1.00 0.00 H new ATOM 0 HD23 LEU A 33 4.714 6.211 11.677 1.00 0.00 H new ATOM 493 N LYS A 34 6.934 1.528 12.484 1.00 0.00 N ATOM 494 CA LYS A 34 7.994 0.798 13.168 1.00 0.00 C ATOM 495 C LYS A 34 9.189 0.582 12.247 1.00 0.00 C ATOM 496 O LYS A 34 10.338 0.604 12.687 1.00 0.00 O ATOM 497 CB LYS A 34 7.472 -0.551 13.669 1.00 0.00 C ATOM 498 CG LYS A 34 7.441 -1.627 12.598 1.00 0.00 C ATOM 499 CD LYS A 34 6.904 -2.940 13.140 1.00 0.00 C ATOM 500 CE LYS A 34 8.006 -3.766 13.790 1.00 0.00 C ATOM 501 NZ LYS A 34 8.776 -4.551 12.786 1.00 0.00 N ATOM 0 H LYS A 34 6.242 0.935 12.027 1.00 0.00 H new ATOM 0 HA LYS A 34 8.319 1.394 14.021 1.00 0.00 H new ATOM 0 HB2 LYS A 34 8.098 -0.890 14.494 1.00 0.00 H new ATOM 0 HB3 LYS A 34 6.466 -0.417 14.067 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.820 -1.295 11.766 1.00 0.00 H new ATOM 0 HG3 LYS A 34 8.446 -1.779 12.205 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.119 -2.740 13.869 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.449 -3.511 12.330 1.00 0.00 H new ATOM 0 HE2 LYS A 34 8.683 -3.106 14.332 1.00 0.00 H new ATOM 0 HE3 LYS A 34 7.568 -4.444 14.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 9.516 -5.100 13.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.135 -5.199 12.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 9.215 -3.903 12.102 1.00 0.00 H new ATOM 515 N SER A 35 8.911 0.375 10.963 1.00 0.00 N ATOM 516 CA SER A 35 9.963 0.153 9.978 1.00 0.00 C ATOM 517 C SER A 35 9.532 0.646 8.601 1.00 0.00 C ATOM 518 O SER A 35 8.764 -0.018 7.905 1.00 0.00 O ATOM 519 CB SER A 35 10.324 -1.333 9.912 1.00 0.00 C ATOM 520 OG SER A 35 11.139 -1.711 11.008 1.00 0.00 O ATOM 0 H SER A 35 7.965 0.357 10.581 1.00 0.00 H new ATOM 0 HA SER A 35 10.841 0.719 10.288 1.00 0.00 H new ATOM 0 HB2 SER A 35 9.413 -1.932 9.909 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.846 -1.542 8.978 1.00 0.00 H new ATOM 0 HG SER A 35 11.126 -1.002 11.685 1.00 0.00 H new ATOM 526 N SER A 36 10.033 1.815 8.216 1.00 0.00 N ATOM 527 CA SER A 36 9.697 2.401 6.923 1.00 0.00 C ATOM 528 C SER A 36 9.812 1.362 5.809 1.00 0.00 C ATOM 529 O SER A 36 8.913 1.225 4.979 1.00 0.00 O ATOM 530 CB SER A 36 10.613 3.589 6.623 1.00 0.00 C ATOM 531 OG SER A 36 11.977 3.208 6.682 1.00 0.00 O ATOM 0 H SER A 36 10.672 2.375 8.780 1.00 0.00 H new ATOM 0 HA SER A 36 8.665 2.749 6.967 1.00 0.00 H new ATOM 0 HB2 SER A 36 10.386 3.987 5.634 1.00 0.00 H new ATOM 0 HB3 SER A 36 10.424 4.388 7.340 1.00 0.00 H new ATOM 0 HG SER A 36 12.542 3.984 6.485 1.00 0.00 H new ATOM 537 N PHE A 37 10.924 0.636 5.800 1.00 0.00 N ATOM 538 CA PHE A 37 11.157 -0.389 4.789 1.00 0.00 C ATOM 539 C PHE A 37 11.034 -1.786 5.392 1.00 0.00 C ATOM 540 O PHE A 37 11.936 -2.281 6.066 1.00 0.00 O ATOM 541 CB PHE A 37 12.544 -0.213 4.165 1.00 0.00 C ATOM 542 CG PHE A 37 12.548 0.680 2.958 1.00 0.00 C ATOM 543 CD1 PHE A 37 12.327 2.042 3.085 1.00 0.00 C ATOM 544 CD2 PHE A 37 12.774 0.158 1.694 1.00 0.00 C ATOM 545 CE1 PHE A 37 12.329 2.866 1.976 1.00 0.00 C ATOM 546 CE2 PHE A 37 12.778 0.978 0.580 1.00 0.00 C ATOM 547 CZ PHE A 37 12.556 2.333 0.722 1.00 0.00 C ATOM 0 H PHE A 37 11.677 0.738 6.480 1.00 0.00 H new ATOM 0 HA PHE A 37 10.399 -0.278 4.014 1.00 0.00 H new ATOM 0 HB2 PHE A 37 13.221 0.198 4.914 1.00 0.00 H new ATOM 0 HB3 PHE A 37 12.935 -1.191 3.885 1.00 0.00 H new ATOM 0 HD1 PHE A 37 12.151 2.465 4.063 1.00 0.00 H new ATOM 0 HD2 PHE A 37 12.949 -0.901 1.578 1.00 0.00 H new ATOM 0 HE1 PHE A 37 12.153 3.926 2.089 1.00 0.00 H new ATOM 0 HE2 PHE A 37 12.955 0.559 -0.399 1.00 0.00 H new ATOM 0 HZ PHE A 37 12.560 2.975 -0.146 1.00 0.00 H new ATOM 557 N PRO A 38 9.887 -2.436 5.144 1.00 0.00 N ATOM 558 CA PRO A 38 9.616 -3.783 5.652 1.00 0.00 C ATOM 559 C PRO A 38 10.477 -4.843 4.975 1.00 0.00 C ATOM 560 O PRO A 38 11.310 -4.530 4.123 1.00 0.00 O ATOM 561 CB PRO A 38 8.139 -3.999 5.314 1.00 0.00 C ATOM 562 CG PRO A 38 7.882 -3.104 4.151 1.00 0.00 C ATOM 563 CD PRO A 38 8.767 -1.905 4.348 1.00 0.00 C ATOM 0 HA PRO A 38 9.842 -3.870 6.715 1.00 0.00 H new ATOM 0 HB2 PRO A 38 7.938 -5.041 5.064 1.00 0.00 H new ATOM 0 HB3 PRO A 38 7.498 -3.745 6.158 1.00 0.00 H new ATOM 0 HG2 PRO A 38 8.111 -3.608 3.212 1.00 0.00 H new ATOM 0 HG3 PRO A 38 6.833 -2.812 4.108 1.00 0.00 H new ATOM 0 HD2 PRO A 38 9.108 -1.496 3.397 1.00 0.00 H new ATOM 0 HD3 PRO A 38 8.247 -1.103 4.871 1.00 0.00 H new ATOM 571 N THR A 39 10.273 -6.100 5.357 1.00 0.00 N ATOM 572 CA THR A 39 11.032 -7.205 4.786 1.00 0.00 C ATOM 573 C THR A 39 10.129 -8.134 3.981 1.00 0.00 C ATOM 574 O THR A 39 8.931 -8.229 4.242 1.00 0.00 O ATOM 575 CB THR A 39 11.742 -8.023 5.882 1.00 0.00 C ATOM 576 OG1 THR A 39 12.501 -9.083 5.287 1.00 0.00 O ATOM 577 CG2 THR A 39 10.735 -8.602 6.864 1.00 0.00 C ATOM 0 H THR A 39 9.588 -6.378 6.060 1.00 0.00 H new ATOM 0 HA THR A 39 11.780 -6.767 4.126 1.00 0.00 H new ATOM 0 HB THR A 39 12.412 -7.357 6.425 1.00 0.00 H new ATOM 0 HG1 THR A 39 12.951 -9.597 5.989 1.00 0.00 H new ATOM 0 HG21 THR A 39 11.260 -9.175 7.628 1.00 0.00 H new ATOM 0 HG22 THR A 39 10.180 -7.791 7.336 1.00 0.00 H new ATOM 0 HG23 THR A 39 10.043 -9.255 6.333 1.00 0.00 H new ATOM 585 N GLN A 40 10.714 -8.815 3.002 1.00 0.00 N ATOM 586 CA GLN A 40 9.960 -9.736 2.158 1.00 0.00 C ATOM 587 C GLN A 40 8.901 -10.474 2.968 1.00 0.00 C ATOM 588 O GLN A 40 7.705 -10.341 2.711 1.00 0.00 O ATOM 589 CB GLN A 40 10.905 -10.740 1.494 1.00 0.00 C ATOM 590 CG GLN A 40 11.881 -10.105 0.517 1.00 0.00 C ATOM 591 CD GLN A 40 11.189 -9.266 -0.538 1.00 0.00 C ATOM 592 OE1 GLN A 40 10.241 -9.716 -1.182 1.00 0.00 O ATOM 593 NE2 GLN A 40 11.659 -8.037 -0.722 1.00 0.00 N ATOM 0 H GLN A 40 11.706 -8.747 2.773 1.00 0.00 H new ATOM 0 HA GLN A 40 9.458 -9.154 1.385 1.00 0.00 H new ATOM 0 HB2 GLN A 40 11.467 -11.263 2.268 1.00 0.00 H new ATOM 0 HB3 GLN A 40 10.314 -11.489 0.968 1.00 0.00 H new ATOM 0 HG2 GLN A 40 12.585 -9.481 1.067 1.00 0.00 H new ATOM 0 HG3 GLN A 40 12.462 -10.888 0.029 1.00 0.00 H new ATOM 0 HE21 GLN A 40 12.447 -7.704 -0.166 1.00 0.00 H new ATOM 0 HE22 GLN A 40 11.232 -7.427 -1.419 1.00 0.00 H new ATOM 602 N ALA A 41 9.348 -11.253 3.947 1.00 0.00 N ATOM 603 CA ALA A 41 8.438 -12.011 4.796 1.00 0.00 C ATOM 604 C ALA A 41 7.313 -11.127 5.323 1.00 0.00 C ATOM 605 O ALA A 41 6.135 -11.443 5.161 1.00 0.00 O ATOM 606 CB ALA A 41 9.199 -12.646 5.952 1.00 0.00 C ATOM 0 H ALA A 41 10.335 -11.376 4.172 1.00 0.00 H new ATOM 0 HA ALA A 41 7.991 -12.801 4.192 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.507 -13.209 6.578 1.00 0.00 H new ATOM 0 HB2 ALA A 41 9.962 -13.318 5.560 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.674 -11.866 6.547 1.00 0.00 H new ATOM 612 N GLU A 42 7.685 -10.018 5.956 1.00 0.00 N ATOM 613 CA GLU A 42 6.706 -9.090 6.507 1.00 0.00 C ATOM 614 C GLU A 42 5.710 -8.650 5.438 1.00 0.00 C ATOM 615 O GLU A 42 4.514 -8.928 5.536 1.00 0.00 O ATOM 616 CB GLU A 42 7.409 -7.865 7.100 1.00 0.00 C ATOM 617 CG GLU A 42 6.455 -6.857 7.717 1.00 0.00 C ATOM 618 CD GLU A 42 5.486 -7.493 8.696 1.00 0.00 C ATOM 619 OE1 GLU A 42 4.639 -8.297 8.256 1.00 0.00 O ATOM 620 OE2 GLU A 42 5.578 -7.185 9.903 1.00 0.00 O ATOM 0 H GLU A 42 8.656 -9.742 6.099 1.00 0.00 H new ATOM 0 HA GLU A 42 6.160 -9.605 7.297 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.117 -8.195 7.860 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.987 -7.374 6.317 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.029 -6.085 8.230 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.893 -6.362 6.925 1.00 0.00 H new ATOM 627 N LEU A 43 6.211 -7.962 4.418 1.00 0.00 N ATOM 628 CA LEU A 43 5.367 -7.484 3.329 1.00 0.00 C ATOM 629 C LEU A 43 4.404 -8.572 2.867 1.00 0.00 C ATOM 630 O LEU A 43 3.186 -8.428 2.981 1.00 0.00 O ATOM 631 CB LEU A 43 6.229 -7.017 2.155 1.00 0.00 C ATOM 632 CG LEU A 43 6.640 -5.543 2.168 1.00 0.00 C ATOM 633 CD1 LEU A 43 7.677 -5.270 1.090 1.00 0.00 C ATOM 634 CD2 LEU A 43 5.423 -4.650 1.981 1.00 0.00 C ATOM 0 H LEU A 43 7.198 -7.723 4.322 1.00 0.00 H new ATOM 0 HA LEU A 43 4.783 -6.642 3.700 1.00 0.00 H new ATOM 0 HB2 LEU A 43 7.133 -7.625 2.129 1.00 0.00 H new ATOM 0 HB3 LEU A 43 5.686 -7.214 1.231 1.00 0.00 H new ATOM 0 HG LEU A 43 7.086 -5.316 3.137 1.00 0.00 H new ATOM 0 HD11 LEU A 43 7.958 -4.217 1.114 1.00 0.00 H new ATOM 0 HD12 LEU A 43 8.559 -5.885 1.269 1.00 0.00 H new ATOM 0 HD13 LEU A 43 7.259 -5.512 0.113 1.00 0.00 H new ATOM 0 HD21 LEU A 43 5.733 -3.605 1.993 1.00 0.00 H new ATOM 0 HD22 LEU A 43 4.948 -4.877 1.026 1.00 0.00 H new ATOM 0 HD23 LEU A 43 4.714 -4.827 2.790 1.00 0.00 H new ATOM 646 N ASP A 44 4.957 -9.661 2.347 1.00 0.00 N ATOM 647 CA ASP A 44 4.149 -10.778 1.871 1.00 0.00 C ATOM 648 C ASP A 44 2.899 -10.949 2.729 1.00 0.00 C ATOM 649 O ASP A 44 1.815 -11.227 2.215 1.00 0.00 O ATOM 650 CB ASP A 44 4.968 -12.069 1.878 1.00 0.00 C ATOM 651 CG ASP A 44 4.102 -13.305 1.733 1.00 0.00 C ATOM 652 OD1 ASP A 44 3.699 -13.617 0.592 1.00 0.00 O ATOM 653 OD2 ASP A 44 3.829 -13.961 2.759 1.00 0.00 O ATOM 0 H ASP A 44 5.963 -9.795 2.244 1.00 0.00 H new ATOM 0 HA ASP A 44 3.840 -10.560 0.849 1.00 0.00 H new ATOM 0 HB2 ASP A 44 5.694 -12.040 1.065 1.00 0.00 H new ATOM 0 HB3 ASP A 44 5.533 -12.132 2.808 1.00 0.00 H new ATOM 658 N ARG A 45 3.059 -10.780 4.038 1.00 0.00 N ATOM 659 CA ARG A 45 1.944 -10.919 4.967 1.00 0.00 C ATOM 660 C ARG A 45 1.059 -9.675 4.943 1.00 0.00 C ATOM 661 O ARG A 45 -0.159 -9.770 4.794 1.00 0.00 O ATOM 662 CB ARG A 45 2.462 -11.161 6.384 1.00 0.00 C ATOM 663 CG ARG A 45 1.469 -11.884 7.280 1.00 0.00 C ATOM 664 CD ARG A 45 1.420 -13.372 6.973 1.00 0.00 C ATOM 665 NE ARG A 45 2.492 -14.104 7.643 1.00 0.00 N ATOM 666 CZ ARG A 45 2.432 -15.402 7.923 1.00 0.00 C ATOM 667 NH1 ARG A 45 1.358 -16.105 7.594 1.00 0.00 N ATOM 668 NH2 ARG A 45 3.447 -15.997 8.535 1.00 0.00 N ATOM 0 H ARG A 45 3.949 -10.547 4.478 1.00 0.00 H new ATOM 0 HA ARG A 45 1.347 -11.776 4.654 1.00 0.00 H new ATOM 0 HB2 ARG A 45 3.382 -11.743 6.331 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.717 -10.203 6.837 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.745 -11.736 8.324 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.477 -11.452 7.148 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.456 -13.775 7.284 1.00 0.00 H new ATOM 0 HD3 ARG A 45 1.496 -13.523 5.896 1.00 0.00 H new ATOM 0 HE ARG A 45 3.332 -13.591 7.910 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.575 -15.650 7.125 1.00 0.00 H new ATOM 0 HH12 ARG A 45 1.314 -17.101 7.810 1.00 0.00 H new ATOM 0 HH21 ARG A 45 4.275 -15.459 8.791 1.00 0.00 H new ATOM 0 HH22 ARG A 45 3.400 -16.993 8.750 1.00 0.00 H new ATOM 682 N LEU A 46 1.681 -8.510 5.092 1.00 0.00 N ATOM 683 CA LEU A 46 0.950 -7.247 5.088 1.00 0.00 C ATOM 684 C LEU A 46 -0.150 -7.259 4.032 1.00 0.00 C ATOM 685 O LEU A 46 -1.223 -6.690 4.234 1.00 0.00 O ATOM 686 CB LEU A 46 1.909 -6.083 4.831 1.00 0.00 C ATOM 687 CG LEU A 46 3.002 -5.870 5.878 1.00 0.00 C ATOM 688 CD1 LEU A 46 3.796 -4.609 5.572 1.00 0.00 C ATOM 689 CD2 LEU A 46 2.398 -5.796 7.273 1.00 0.00 C ATOM 0 H LEU A 46 2.689 -8.414 5.217 1.00 0.00 H new ATOM 0 HA LEU A 46 0.487 -7.119 6.066 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.386 -6.239 3.863 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.324 -5.167 4.754 1.00 0.00 H new ATOM 0 HG LEU A 46 3.682 -6.721 5.843 1.00 0.00 H new ATOM 0 HD11 LEU A 46 4.570 -4.474 6.328 1.00 0.00 H new ATOM 0 HD12 LEU A 46 4.260 -4.701 4.590 1.00 0.00 H new ATOM 0 HD13 LEU A 46 3.128 -3.748 5.578 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.191 -5.644 8.005 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.695 -4.964 7.322 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.875 -6.727 7.493 1.00 0.00 H new ATOM 701 N ARG A 47 0.123 -7.909 2.906 1.00 0.00 N ATOM 702 CA ARG A 47 -0.844 -7.996 1.819 1.00 0.00 C ATOM 703 C ARG A 47 -2.055 -8.827 2.234 1.00 0.00 C ATOM 704 O ARG A 47 -3.170 -8.315 2.329 1.00 0.00 O ATOM 705 CB ARG A 47 -0.195 -8.606 0.577 1.00 0.00 C ATOM 706 CG ARG A 47 0.756 -7.660 -0.140 1.00 0.00 C ATOM 707 CD ARG A 47 1.467 -8.351 -1.292 1.00 0.00 C ATOM 708 NE ARG A 47 0.541 -8.743 -2.351 1.00 0.00 N ATOM 709 CZ ARG A 47 -0.108 -9.902 -2.370 1.00 0.00 C ATOM 710 NH1 ARG A 47 0.068 -10.779 -1.390 1.00 0.00 N ATOM 711 NH2 ARG A 47 -0.934 -10.186 -3.368 1.00 0.00 N ATOM 0 H ARG A 47 1.007 -8.384 2.723 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.181 -6.986 1.585 1.00 0.00 H new ATOM 0 HB2 ARG A 47 0.349 -9.505 0.866 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.977 -8.916 -0.116 1.00 0.00 H new ATOM 0 HG2 ARG A 47 0.201 -6.801 -0.517 1.00 0.00 H new ATOM 0 HG3 ARG A 47 1.493 -7.278 0.567 1.00 0.00 H new ATOM 0 HD2 ARG A 47 2.225 -7.684 -1.702 1.00 0.00 H new ATOM 0 HD3 ARG A 47 1.987 -9.234 -0.920 1.00 0.00 H new ATOM 0 HE ARG A 47 0.384 -8.090 -3.119 1.00 0.00 H new ATOM 0 HH11 ARG A 47 0.702 -10.564 -0.621 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -0.431 -11.668 -1.406 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -1.072 -9.514 -4.123 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -1.431 -11.076 -3.381 1.00 0.00 H new ATOM 725 N VAL A 48 -1.827 -10.114 2.476 1.00 0.00 N ATOM 726 CA VAL A 48 -2.898 -11.018 2.881 1.00 0.00 C ATOM 727 C VAL A 48 -3.677 -10.452 4.063 1.00 0.00 C ATOM 728 O VAL A 48 -4.904 -10.525 4.102 1.00 0.00 O ATOM 729 CB VAL A 48 -2.349 -12.405 3.259 1.00 0.00 C ATOM 730 CG1 VAL A 48 -1.157 -12.273 4.194 1.00 0.00 C ATOM 731 CG2 VAL A 48 -3.441 -13.256 3.890 1.00 0.00 C ATOM 0 H VAL A 48 -0.910 -10.554 2.399 1.00 0.00 H new ATOM 0 HA VAL A 48 -3.565 -11.121 2.025 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.012 -12.902 2.350 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.783 -13.265 4.450 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -0.369 -11.704 3.701 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.463 -11.755 5.103 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -3.035 -14.233 4.151 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.811 -12.765 4.790 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -4.260 -13.381 3.182 1.00 0.00 H new ATOM 741 N GLU A 49 -2.954 -9.887 5.025 1.00 0.00 N ATOM 742 CA GLU A 49 -3.579 -9.310 6.210 1.00 0.00 C ATOM 743 C GLU A 49 -4.637 -8.281 5.820 1.00 0.00 C ATOM 744 O GLU A 49 -5.825 -8.461 6.090 1.00 0.00 O ATOM 745 CB GLU A 49 -2.522 -8.657 7.103 1.00 0.00 C ATOM 746 CG GLU A 49 -1.473 -9.628 7.614 1.00 0.00 C ATOM 747 CD GLU A 49 -0.952 -9.256 8.989 1.00 0.00 C ATOM 748 OE1 GLU A 49 -0.111 -8.337 9.075 1.00 0.00 O ATOM 749 OE2 GLU A 49 -1.386 -9.882 9.978 1.00 0.00 O ATOM 0 H GLU A 49 -1.937 -9.816 5.007 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.065 -10.114 6.762 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -2.028 -7.862 6.545 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -3.017 -8.189 7.954 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -1.899 -10.631 7.650 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -0.641 -9.660 6.911 1.00 0.00 H new ATOM 756 N THR A 50 -4.198 -7.200 5.183 1.00 0.00 N ATOM 757 CA THR A 50 -5.104 -6.142 4.756 1.00 0.00 C ATOM 758 C THR A 50 -5.848 -6.534 3.485 1.00 0.00 C ATOM 759 O THR A 50 -6.725 -5.808 3.018 1.00 0.00 O ATOM 760 CB THR A 50 -4.351 -4.821 4.511 1.00 0.00 C ATOM 761 OG1 THR A 50 -3.429 -4.978 3.426 1.00 0.00 O ATOM 762 CG2 THR A 50 -3.600 -4.385 5.761 1.00 0.00 C ATOM 0 H THR A 50 -3.219 -7.034 4.951 1.00 0.00 H new ATOM 0 HA THR A 50 -5.822 -5.997 5.563 1.00 0.00 H new ATOM 0 HB THR A 50 -5.082 -4.053 4.260 1.00 0.00 H new ATOM 0 HG1 THR A 50 -2.696 -5.568 3.702 1.00 0.00 H new ATOM 0 HG21 THR A 50 -3.076 -3.450 5.563 1.00 0.00 H new ATOM 0 HG22 THR A 50 -4.307 -4.239 6.578 1.00 0.00 H new ATOM 0 HG23 THR A 50 -2.878 -5.153 6.039 1.00 0.00 H new ATOM 770 N LYS A 51 -5.492 -7.686 2.929 1.00 0.00 N ATOM 771 CA LYS A 51 -6.126 -8.177 1.711 1.00 0.00 C ATOM 772 C LYS A 51 -5.810 -7.268 0.529 1.00 0.00 C ATOM 773 O LYS A 51 -6.699 -6.903 -0.243 1.00 0.00 O ATOM 774 CB LYS A 51 -7.641 -8.272 1.903 1.00 0.00 C ATOM 775 CG LYS A 51 -8.050 -9.125 3.092 1.00 0.00 C ATOM 776 CD LYS A 51 -7.866 -10.606 2.806 1.00 0.00 C ATOM 777 CE LYS A 51 -8.397 -11.464 3.944 1.00 0.00 C ATOM 778 NZ LYS A 51 -7.431 -11.546 5.075 1.00 0.00 N ATOM 0 H LYS A 51 -4.767 -8.298 3.303 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.729 -9.170 1.500 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -8.047 -7.268 2.030 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -8.088 -8.685 0.999 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.457 -8.845 3.963 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.093 -8.928 3.340 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.382 -10.866 1.882 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -6.808 -10.819 2.651 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.340 -11.050 4.301 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -8.609 -12.467 3.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -7.345 -12.534 5.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -6.501 -11.199 4.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -7.771 -10.962 5.865 1.00 0.00 H new ATOM 792 N LEU A 52 -4.540 -6.904 0.389 1.00 0.00 N ATOM 793 CA LEU A 52 -4.106 -6.037 -0.701 1.00 0.00 C ATOM 794 C LEU A 52 -3.023 -6.713 -1.536 1.00 0.00 C ATOM 795 O LEU A 52 -2.550 -7.797 -1.196 1.00 0.00 O ATOM 796 CB LEU A 52 -3.585 -4.710 -0.147 1.00 0.00 C ATOM 797 CG LEU A 52 -4.553 -3.926 0.741 1.00 0.00 C ATOM 798 CD1 LEU A 52 -3.853 -2.735 1.373 1.00 0.00 C ATOM 799 CD2 LEU A 52 -5.764 -3.472 -0.061 1.00 0.00 C ATOM 0 H LEU A 52 -3.792 -7.196 1.018 1.00 0.00 H new ATOM 0 HA LEU A 52 -4.966 -5.843 -1.343 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.679 -4.909 0.425 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.299 -4.076 -0.986 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.897 -4.584 1.539 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.558 -2.190 2.001 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.019 -3.084 1.982 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.479 -2.075 0.590 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -6.442 -2.916 0.587 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -5.438 -2.832 -0.881 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.281 -4.343 -0.464 1.00 0.00 H new ATOM 811 N SER A 53 -2.635 -6.064 -2.630 1.00 0.00 N ATOM 812 CA SER A 53 -1.609 -6.603 -3.513 1.00 0.00 C ATOM 813 C SER A 53 -0.303 -5.827 -3.367 1.00 0.00 C ATOM 814 O SER A 53 -0.244 -4.816 -2.666 1.00 0.00 O ATOM 815 CB SER A 53 -2.084 -6.555 -4.967 1.00 0.00 C ATOM 816 OG SER A 53 -1.378 -7.491 -5.764 1.00 0.00 O ATOM 0 H SER A 53 -3.016 -5.165 -2.925 1.00 0.00 H new ATOM 0 HA SER A 53 -1.428 -7.640 -3.230 1.00 0.00 H new ATOM 0 HB2 SER A 53 -3.152 -6.767 -5.011 1.00 0.00 H new ATOM 0 HB3 SER A 53 -1.941 -5.551 -5.367 1.00 0.00 H new ATOM 0 HG SER A 53 -1.700 -7.443 -6.688 1.00 0.00 H new ATOM 822 N ARG A 54 0.742 -6.309 -4.033 1.00 0.00 N ATOM 823 CA ARG A 54 2.047 -5.663 -3.976 1.00 0.00 C ATOM 824 C ARG A 54 1.942 -4.191 -4.364 1.00 0.00 C ATOM 825 O ARG A 54 2.415 -3.312 -3.640 1.00 0.00 O ATOM 826 CB ARG A 54 3.034 -6.377 -4.903 1.00 0.00 C ATOM 827 CG ARG A 54 3.796 -7.505 -4.228 1.00 0.00 C ATOM 828 CD ARG A 54 5.055 -6.996 -3.544 1.00 0.00 C ATOM 829 NE ARG A 54 6.138 -6.763 -4.497 1.00 0.00 N ATOM 830 CZ ARG A 54 6.953 -7.717 -4.933 1.00 0.00 C ATOM 831 NH1 ARG A 54 6.808 -8.963 -4.505 1.00 0.00 N ATOM 832 NH2 ARG A 54 7.914 -7.425 -5.799 1.00 0.00 N ATOM 0 H ARG A 54 0.710 -7.144 -4.618 1.00 0.00 H new ATOM 0 HA ARG A 54 2.411 -5.726 -2.951 1.00 0.00 H new ATOM 0 HB2 ARG A 54 2.491 -6.778 -5.759 1.00 0.00 H new ATOM 0 HB3 ARG A 54 3.747 -5.649 -5.291 1.00 0.00 H new ATOM 0 HG2 ARG A 54 3.153 -7.991 -3.494 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.062 -8.259 -4.968 1.00 0.00 H new ATOM 0 HD2 ARG A 54 4.831 -6.069 -3.015 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.379 -7.719 -2.796 1.00 0.00 H new ATOM 0 HE ARG A 54 6.276 -5.815 -4.847 1.00 0.00 H new ATOM 0 HH11 ARG A 54 6.069 -9.191 -3.839 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.435 -9.694 -4.841 1.00 0.00 H new ATOM 0 HH21 ARG A 54 8.028 -6.467 -6.131 1.00 0.00 H new ATOM 0 HH22 ARG A 54 8.539 -8.158 -6.133 1.00 0.00 H new ATOM 846 N ARG A 55 1.322 -3.928 -5.509 1.00 0.00 N ATOM 847 CA ARG A 55 1.157 -2.563 -5.993 1.00 0.00 C ATOM 848 C ARG A 55 0.460 -1.696 -4.948 1.00 0.00 C ATOM 849 O ARG A 55 0.892 -0.578 -4.669 1.00 0.00 O ATOM 850 CB ARG A 55 0.353 -2.555 -7.295 1.00 0.00 C ATOM 851 CG ARG A 55 1.022 -3.319 -8.427 1.00 0.00 C ATOM 852 CD ARG A 55 0.264 -3.148 -9.736 1.00 0.00 C ATOM 853 NE ARG A 55 0.480 -1.830 -10.325 1.00 0.00 N ATOM 854 CZ ARG A 55 0.187 -1.531 -11.585 1.00 0.00 C ATOM 855 NH1 ARG A 55 -0.333 -2.452 -12.384 1.00 0.00 N ATOM 856 NH2 ARG A 55 0.412 -0.307 -12.048 1.00 0.00 N ATOM 0 H ARG A 55 0.925 -4.643 -6.119 1.00 0.00 H new ATOM 0 HA ARG A 55 2.147 -2.149 -6.182 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -0.630 -2.986 -7.108 1.00 0.00 H new ATOM 0 HB3 ARG A 55 0.194 -1.523 -7.608 1.00 0.00 H new ATOM 0 HG2 ARG A 55 2.047 -2.968 -8.549 1.00 0.00 H new ATOM 0 HG3 ARG A 55 1.076 -4.377 -8.172 1.00 0.00 H new ATOM 0 HD2 ARG A 55 0.581 -3.916 -10.441 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -0.801 -3.296 -9.560 1.00 0.00 H new ATOM 0 HE ARG A 55 0.878 -1.098 -9.736 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -0.509 -3.393 -12.031 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -0.557 -2.220 -13.352 1.00 0.00 H new ATOM 0 HH21 ARG A 55 0.810 0.405 -11.435 1.00 0.00 H new ATOM 0 HH22 ARG A 55 0.187 -0.079 -13.016 1.00 0.00 H new ATOM 870 N GLU A 56 -0.617 -2.220 -4.374 1.00 0.00 N ATOM 871 CA GLU A 56 -1.374 -1.492 -3.361 1.00 0.00 C ATOM 872 C GLU A 56 -0.449 -0.964 -2.268 1.00 0.00 C ATOM 873 O GLU A 56 -0.358 0.244 -2.048 1.00 0.00 O ATOM 874 CB GLU A 56 -2.444 -2.396 -2.746 1.00 0.00 C ATOM 875 CG GLU A 56 -3.739 -2.431 -3.540 1.00 0.00 C ATOM 876 CD GLU A 56 -4.198 -1.051 -3.969 1.00 0.00 C ATOM 877 OE1 GLU A 56 -4.897 -0.384 -3.178 1.00 0.00 O ATOM 878 OE2 GLU A 56 -3.858 -0.638 -5.098 1.00 0.00 O ATOM 0 H GLU A 56 -0.986 -3.146 -4.592 1.00 0.00 H new ATOM 0 HA GLU A 56 -1.859 -0.644 -3.844 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -2.050 -3.409 -2.665 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -2.658 -2.055 -1.733 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.603 -3.055 -4.423 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -4.518 -2.898 -2.937 1.00 0.00 H new ATOM 885 N ILE A 57 0.234 -1.878 -1.587 1.00 0.00 N ATOM 886 CA ILE A 57 1.152 -1.504 -0.518 1.00 0.00 C ATOM 887 C ILE A 57 2.288 -0.634 -1.046 1.00 0.00 C ATOM 888 O ILE A 57 2.519 0.469 -0.550 1.00 0.00 O ATOM 889 CB ILE A 57 1.750 -2.745 0.171 1.00 0.00 C ATOM 890 CG1 ILE A 57 0.645 -3.568 0.837 1.00 0.00 C ATOM 891 CG2 ILE A 57 2.800 -2.332 1.192 1.00 0.00 C ATOM 892 CD1 ILE A 57 1.075 -4.970 1.206 1.00 0.00 C ATOM 0 H ILE A 57 0.169 -2.882 -1.756 1.00 0.00 H new ATOM 0 HA ILE A 57 0.572 -0.937 0.210 1.00 0.00 H new ATOM 0 HB ILE A 57 2.232 -3.364 -0.585 1.00 0.00 H new ATOM 0 HG12 ILE A 57 0.310 -3.051 1.736 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -0.211 -3.624 0.164 1.00 0.00 H new ATOM 0 HG21 ILE A 57 3.212 -3.221 1.670 1.00 0.00 H new ATOM 0 HG22 ILE A 57 3.599 -1.785 0.691 1.00 0.00 H new ATOM 0 HG23 ILE A 57 2.342 -1.694 1.947 1.00 0.00 H new ATOM 0 HD11 ILE A 57 0.242 -5.495 1.673 1.00 0.00 H new ATOM 0 HD12 ILE A 57 1.383 -5.505 0.307 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.911 -4.922 1.904 1.00 0.00 H new ATOM 904 N ASP A 58 2.990 -1.136 -2.055 1.00 0.00 N ATOM 905 CA ASP A 58 4.100 -0.402 -2.653 1.00 0.00 C ATOM 906 C ASP A 58 3.815 1.096 -2.670 1.00 0.00 C ATOM 907 O ASP A 58 4.567 1.889 -2.102 1.00 0.00 O ATOM 908 CB ASP A 58 4.359 -0.901 -4.075 1.00 0.00 C ATOM 909 CG ASP A 58 5.811 -0.749 -4.486 1.00 0.00 C ATOM 910 OD1 ASP A 58 6.695 -1.059 -3.661 1.00 0.00 O ATOM 911 OD2 ASP A 58 6.063 -0.319 -5.631 1.00 0.00 O ATOM 0 H ASP A 58 2.811 -2.047 -2.476 1.00 0.00 H new ATOM 0 HA ASP A 58 4.989 -0.577 -2.046 1.00 0.00 H new ATOM 0 HB2 ASP A 58 4.072 -1.950 -4.147 1.00 0.00 H new ATOM 0 HB3 ASP A 58 3.728 -0.349 -4.771 1.00 0.00 H new ATOM 916 N SER A 59 2.723 1.478 -3.327 1.00 0.00 N ATOM 917 CA SER A 59 2.342 2.883 -3.422 1.00 0.00 C ATOM 918 C SER A 59 2.084 3.472 -2.037 1.00 0.00 C ATOM 919 O SER A 59 2.550 4.565 -1.719 1.00 0.00 O ATOM 920 CB SER A 59 1.092 3.036 -4.292 1.00 0.00 C ATOM 921 OG SER A 59 0.051 2.186 -3.844 1.00 0.00 O ATOM 0 H SER A 59 2.088 0.835 -3.800 1.00 0.00 H new ATOM 0 HA SER A 59 3.167 3.427 -3.882 1.00 0.00 H new ATOM 0 HB2 SER A 59 0.754 4.072 -4.270 1.00 0.00 H new ATOM 0 HB3 SER A 59 1.336 2.802 -5.328 1.00 0.00 H new ATOM 0 HG SER A 59 0.418 1.512 -3.235 1.00 0.00 H new ATOM 927 N TRP A 60 1.340 2.737 -1.218 1.00 0.00 N ATOM 928 CA TRP A 60 1.021 3.185 0.132 1.00 0.00 C ATOM 929 C TRP A 60 2.282 3.595 0.882 1.00 0.00 C ATOM 930 O TRP A 60 2.379 4.713 1.390 1.00 0.00 O ATOM 931 CB TRP A 60 0.292 2.079 0.899 1.00 0.00 C ATOM 932 CG TRP A 60 -0.338 2.557 2.172 1.00 0.00 C ATOM 933 CD1 TRP A 60 -1.636 2.949 2.347 1.00 0.00 C ATOM 934 CD2 TRP A 60 0.300 2.693 3.446 1.00 0.00 C ATOM 935 NE1 TRP A 60 -1.842 3.322 3.654 1.00 0.00 N ATOM 936 CE2 TRP A 60 -0.670 3.173 4.349 1.00 0.00 C ATOM 937 CE3 TRP A 60 1.595 2.456 3.913 1.00 0.00 C ATOM 938 CZ2 TRP A 60 -0.382 3.420 5.688 1.00 0.00 C ATOM 939 CZ3 TRP A 60 1.879 2.701 5.244 1.00 0.00 C ATOM 940 CH2 TRP A 60 0.893 3.178 6.119 1.00 0.00 C ATOM 0 H TRP A 60 0.947 1.829 -1.465 1.00 0.00 H new ATOM 0 HA TRP A 60 0.369 4.055 0.055 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -0.479 1.650 0.259 1.00 0.00 H new ATOM 0 HB3 TRP A 60 0.997 1.280 1.128 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -2.389 2.963 1.573 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -2.724 3.655 4.043 1.00 0.00 H new ATOM 0 HE3 TRP A 60 2.361 2.088 3.246 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -1.139 3.790 6.363 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 2.877 2.522 5.616 1.00 0.00 H new ATOM 0 HH2 TRP A 60 1.145 3.358 7.154 1.00 0.00 H new ATOM 951 N PHE A 61 3.248 2.684 0.950 1.00 0.00 N ATOM 952 CA PHE A 61 4.504 2.953 1.641 1.00 0.00 C ATOM 953 C PHE A 61 5.292 4.050 0.929 1.00 0.00 C ATOM 954 O PHE A 61 5.687 5.041 1.543 1.00 0.00 O ATOM 955 CB PHE A 61 5.346 1.678 1.724 1.00 0.00 C ATOM 956 CG PHE A 61 4.964 0.780 2.865 1.00 0.00 C ATOM 957 CD1 PHE A 61 3.709 0.192 2.911 1.00 0.00 C ATOM 958 CD2 PHE A 61 5.858 0.524 3.893 1.00 0.00 C ATOM 959 CE1 PHE A 61 3.354 -0.635 3.960 1.00 0.00 C ATOM 960 CE2 PHE A 61 5.507 -0.301 4.946 1.00 0.00 C ATOM 961 CZ PHE A 61 4.254 -0.881 4.979 1.00 0.00 C ATOM 0 H PHE A 61 3.185 1.754 0.535 1.00 0.00 H new ATOM 0 HA PHE A 61 4.270 3.294 2.650 1.00 0.00 H new ATOM 0 HB2 PHE A 61 5.248 1.126 0.789 1.00 0.00 H new ATOM 0 HB3 PHE A 61 6.396 1.952 1.824 1.00 0.00 H new ATOM 0 HD1 PHE A 61 3.001 0.382 2.118 1.00 0.00 H new ATOM 0 HD2 PHE A 61 6.840 0.974 3.871 1.00 0.00 H new ATOM 0 HE1 PHE A 61 2.374 -1.088 3.983 1.00 0.00 H new ATOM 0 HE2 PHE A 61 6.212 -0.492 5.742 1.00 0.00 H new ATOM 0 HZ PHE A 61 3.978 -1.526 5.800 1.00 0.00 H new ATOM 971 N SER A 62 5.515 3.864 -0.368 1.00 0.00 N ATOM 972 CA SER A 62 6.260 4.835 -1.161 1.00 0.00 C ATOM 973 C SER A 62 5.791 6.256 -0.860 1.00 0.00 C ATOM 974 O SER A 62 6.601 7.171 -0.719 1.00 0.00 O ATOM 975 CB SER A 62 6.097 4.538 -2.653 1.00 0.00 C ATOM 976 OG SER A 62 6.985 3.516 -3.069 1.00 0.00 O ATOM 0 H SER A 62 5.191 3.051 -0.892 1.00 0.00 H new ATOM 0 HA SER A 62 7.314 4.754 -0.894 1.00 0.00 H new ATOM 0 HB2 SER A 62 5.070 4.237 -2.857 1.00 0.00 H new ATOM 0 HB3 SER A 62 6.284 5.444 -3.230 1.00 0.00 H new ATOM 0 HG SER A 62 6.568 2.641 -2.923 1.00 0.00 H new ATOM 982 N GLU A 63 4.476 6.431 -0.764 1.00 0.00 N ATOM 983 CA GLU A 63 3.900 7.740 -0.482 1.00 0.00 C ATOM 984 C GLU A 63 4.012 8.075 1.004 1.00 0.00 C ATOM 985 O GLU A 63 4.415 9.177 1.373 1.00 0.00 O ATOM 986 CB GLU A 63 2.433 7.781 -0.915 1.00 0.00 C ATOM 987 CG GLU A 63 2.244 8.051 -2.397 1.00 0.00 C ATOM 988 CD GLU A 63 2.406 6.805 -3.245 1.00 0.00 C ATOM 989 OE1 GLU A 63 3.535 6.272 -3.304 1.00 0.00 O ATOM 990 OE2 GLU A 63 1.407 6.364 -3.850 1.00 0.00 O ATOM 0 H GLU A 63 3.791 5.684 -0.877 1.00 0.00 H new ATOM 0 HA GLU A 63 4.460 8.484 -1.049 1.00 0.00 H new ATOM 0 HB2 GLU A 63 1.962 6.830 -0.665 1.00 0.00 H new ATOM 0 HB3 GLU A 63 1.916 8.553 -0.345 1.00 0.00 H new ATOM 0 HG2 GLU A 63 1.252 8.471 -2.562 1.00 0.00 H new ATOM 0 HG3 GLU A 63 2.965 8.802 -2.720 1.00 0.00 H new ATOM 997 N ARG A 64 3.651 7.113 1.849 1.00 0.00 N ATOM 998 CA ARG A 64 3.710 7.306 3.293 1.00 0.00 C ATOM 999 C ARG A 64 4.995 8.024 3.694 1.00 0.00 C ATOM 1000 O ARG A 64 4.978 8.931 4.526 1.00 0.00 O ATOM 1001 CB ARG A 64 3.618 5.959 4.012 1.00 0.00 C ATOM 1002 CG ARG A 64 2.989 6.048 5.394 1.00 0.00 C ATOM 1003 CD ARG A 64 1.506 6.372 5.310 1.00 0.00 C ATOM 1004 NE ARG A 64 0.879 6.409 6.629 1.00 0.00 N ATOM 1005 CZ ARG A 64 -0.382 6.775 6.831 1.00 0.00 C ATOM 1006 NH1 ARG A 64 -1.146 7.132 5.809 1.00 0.00 N ATOM 1007 NH2 ARG A 64 -0.881 6.783 8.061 1.00 0.00 N ATOM 0 H ARG A 64 3.315 6.195 1.559 1.00 0.00 H new ATOM 0 HA ARG A 64 2.863 7.926 3.587 1.00 0.00 H new ATOM 0 HB2 ARG A 64 3.036 5.269 3.401 1.00 0.00 H new ATOM 0 HB3 ARG A 64 4.619 5.537 4.104 1.00 0.00 H new ATOM 0 HG2 ARG A 64 3.127 5.103 5.920 1.00 0.00 H new ATOM 0 HG3 ARG A 64 3.498 6.815 5.978 1.00 0.00 H new ATOM 0 HD2 ARG A 64 1.373 7.335 4.818 1.00 0.00 H new ATOM 0 HD3 ARG A 64 1.006 5.626 4.692 1.00 0.00 H new ATOM 0 HE ARG A 64 1.439 6.140 7.438 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -0.767 7.127 4.862 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -2.114 7.412 5.969 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -0.296 6.508 8.850 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -1.849 7.064 8.217 1.00 0.00 H new ATOM 1021 N ARG A 65 6.109 7.608 3.100 1.00 0.00 N ATOM 1022 CA ARG A 65 7.403 8.210 3.397 1.00 0.00 C ATOM 1023 C ARG A 65 7.382 9.709 3.117 1.00 0.00 C ATOM 1024 O ARG A 65 7.811 10.513 3.947 1.00 0.00 O ATOM 1025 CB ARG A 65 8.502 7.541 2.568 1.00 0.00 C ATOM 1026 CG ARG A 65 8.985 6.222 3.149 1.00 0.00 C ATOM 1027 CD ARG A 65 10.283 5.768 2.499 1.00 0.00 C ATOM 1028 NE ARG A 65 11.437 6.500 3.013 1.00 0.00 N ATOM 1029 CZ ARG A 65 12.590 6.607 2.360 1.00 0.00 C ATOM 1030 NH1 ARG A 65 12.739 6.031 1.174 1.00 0.00 N ATOM 1031 NH2 ARG A 65 13.595 7.289 2.892 1.00 0.00 N ATOM 0 H ARG A 65 6.141 6.857 2.411 1.00 0.00 H new ATOM 0 HA ARG A 65 7.612 8.059 4.456 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.130 7.369 1.558 1.00 0.00 H new ATOM 0 HB3 ARG A 65 9.348 8.223 2.484 1.00 0.00 H new ATOM 0 HG2 ARG A 65 9.133 6.329 4.224 1.00 0.00 H new ATOM 0 HG3 ARG A 65 8.220 5.459 3.007 1.00 0.00 H new ATOM 0 HD2 ARG A 65 10.423 4.701 2.675 1.00 0.00 H new ATOM 0 HD3 ARG A 65 10.216 5.907 1.420 1.00 0.00 H new ATOM 0 HE ARG A 65 11.354 6.954 3.923 1.00 0.00 H new ATOM 0 HH11 ARG A 65 11.968 5.505 0.762 1.00 0.00 H new ATOM 0 HH12 ARG A 65 13.624 6.114 0.674 1.00 0.00 H new ATOM 0 HH21 ARG A 65 13.484 7.733 3.804 1.00 0.00 H new ATOM 0 HH22 ARG A 65 14.479 7.370 2.389 1.00 0.00 H new