USER MOD reduce.3.24.130724 H: found=0, std=0, add=515, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 516 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 Single : A 18 THR OG1 : rot 180:sc= -0.0541 USER MOD Single : A 20 GLN : amide:sc= -0.307 X(o=-0.31,f=-0.059) USER MOD Single : A 33 SER OG : rot 30:sc= 0.0234 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 143:sc= 0.706 (180deg=0.123) USER MOD Single : A 41 GLN : amide:sc= -0.489 K(o=-0.49,f=1.1) USER MOD Single : A 45 GLN : amide:sc= -0.0934 X(o=-0.093,f=-0.35) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 HIS : no HE2:sc= -1.96! C(o=-2!,f=-8.7!) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 57 GLN : amide:sc= -0.18 X(o=-0.18,f=-0.13) USER MOD Single : A 61 HIS : no HE2:sc= -0.992 K(o=-0.99,f=-0.44) USER MOD Single : A 73 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 76 SER OG : rot 180:sc= -0.238 USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 80 SER OG : rot 53:sc= 0.0314 USER MOD Single : A 81 GLN : amide:sc= -0.815 K(o=-0.82,f=-2.6) USER MOD Single : A 82 THR OG1 : rot 180:sc= 0 USER MOD Single : A 87 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 198 N ARG A 16 4.729 -14.455 6.591 1.00 0.00 N ATOM 199 CA ARG A 16 4.414 -13.048 6.413 1.00 0.00 C ATOM 200 C ARG A 16 5.408 -12.399 5.449 1.00 0.00 C ATOM 201 O ARG A 16 6.619 -12.493 5.644 1.00 0.00 O ATOM 202 CB ARG A 16 4.448 -12.302 7.749 1.00 0.00 C ATOM 203 CG ARG A 16 5.879 -12.194 8.279 1.00 0.00 C ATOM 204 CD ARG A 16 6.480 -10.824 7.959 1.00 0.00 C ATOM 205 NE ARG A 16 7.308 -10.356 9.093 1.00 0.00 N ATOM 206 CZ ARG A 16 8.464 -10.923 9.464 1.00 0.00 C ATOM 207 NH1 ARG A 16 8.936 -11.982 8.792 1.00 0.00 N ATOM 208 NH2 ARG A 16 9.147 -10.431 10.506 1.00 0.00 N ATOM 0 HA ARG A 16 3.407 -12.984 6.000 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.026 -11.305 7.624 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.825 -12.822 8.476 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.884 -12.355 9.357 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.495 -12.977 7.837 1.00 0.00 H new ATOM 0 HD2 ARG A 16 7.087 -10.886 7.056 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.684 -10.107 7.759 1.00 0.00 H new ATOM 0 HE ARG A 16 6.978 -9.551 9.626 1.00 0.00 H new ATOM 0 HH11 ARG A 16 8.415 -12.356 7.999 1.00 0.00 H new ATOM 0 HH12 ARG A 16 9.816 -12.414 9.074 1.00 0.00 H new ATOM 0 HH21 ARG A 16 8.787 -9.625 11.017 1.00 0.00 H new ATOM 0 HH22 ARG A 16 10.027 -10.863 10.789 1.00 0.00 H new ATOM 222 N ILE A 17 4.861 -11.754 4.429 1.00 0.00 N ATOM 223 CA ILE A 17 5.685 -11.089 3.434 1.00 0.00 C ATOM 224 C ILE A 17 5.701 -9.585 3.714 1.00 0.00 C ATOM 225 O ILE A 17 4.746 -9.043 4.269 1.00 0.00 O ATOM 226 CB ILE A 17 5.214 -11.447 2.023 1.00 0.00 C ATOM 227 CG1 ILE A 17 3.825 -10.870 1.745 1.00 0.00 C ATOM 228 CG2 ILE A 17 5.263 -12.960 1.797 1.00 0.00 C ATOM 229 CD1 ILE A 17 3.897 -9.361 1.502 1.00 0.00 C ATOM 0 H ILE A 17 3.856 -11.678 4.270 1.00 0.00 H new ATOM 0 HA ILE A 17 6.716 -11.437 3.499 1.00 0.00 H new ATOM 0 HB ILE A 17 5.899 -10.992 1.308 1.00 0.00 H new ATOM 0 HG12 ILE A 17 3.390 -11.362 0.875 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.166 -11.075 2.589 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.923 -13.188 0.787 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.286 -13.314 1.925 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.615 -13.457 2.519 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.896 -8.976 1.307 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.309 -8.870 2.383 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.537 -9.161 0.642 1.00 0.00 H new ATOM 241 N THR A 18 6.796 -8.954 3.317 1.00 0.00 N ATOM 242 CA THR A 18 6.949 -7.523 3.518 1.00 0.00 C ATOM 243 C THR A 18 7.358 -6.841 2.210 1.00 0.00 C ATOM 244 O THR A 18 7.983 -7.462 1.351 1.00 0.00 O ATOM 245 CB THR A 18 7.952 -7.309 4.653 1.00 0.00 C ATOM 246 OG1 THR A 18 7.674 -8.368 5.565 1.00 0.00 O ATOM 247 CG2 THR A 18 7.664 -6.040 5.458 1.00 0.00 C ATOM 0 H THR A 18 7.586 -9.407 2.857 1.00 0.00 H new ATOM 0 HA THR A 18 6.005 -7.062 3.808 1.00 0.00 H new ATOM 0 HB THR A 18 8.960 -7.257 4.242 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.281 -8.307 6.332 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.405 -5.936 6.251 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.713 -5.173 4.800 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.669 -6.106 5.898 1.00 0.00 H new ATOM 255 N PHE A 19 6.988 -5.574 2.100 1.00 0.00 N ATOM 256 CA PHE A 19 7.308 -4.801 0.912 1.00 0.00 C ATOM 257 C PHE A 19 7.441 -3.314 1.244 1.00 0.00 C ATOM 258 O PHE A 19 6.987 -2.866 2.296 1.00 0.00 O ATOM 259 CB PHE A 19 6.151 -4.991 -0.071 1.00 0.00 C ATOM 260 CG PHE A 19 4.785 -4.591 0.492 1.00 0.00 C ATOM 261 CD1 PHE A 19 4.353 -3.307 0.378 1.00 0.00 C ATOM 262 CD2 PHE A 19 4.004 -5.520 1.105 1.00 0.00 C ATOM 263 CE1 PHE A 19 3.086 -2.936 0.901 1.00 0.00 C ATOM 264 CE2 PHE A 19 2.737 -5.149 1.627 1.00 0.00 C ATOM 265 CZ PHE A 19 2.304 -3.864 1.514 1.00 0.00 C ATOM 0 H PHE A 19 6.469 -5.063 2.814 1.00 0.00 H new ATOM 0 HA PHE A 19 8.256 -5.138 0.494 1.00 0.00 H new ATOM 0 HB2 PHE A 19 6.349 -4.404 -0.968 1.00 0.00 H new ATOM 0 HB3 PHE A 19 6.115 -6.037 -0.376 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.973 -2.570 -0.110 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.347 -6.540 1.195 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.743 -1.916 0.812 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.117 -5.887 2.114 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.340 -3.582 1.911 1.00 0.00 H new ATOM 275 N GLN A 20 8.065 -2.589 0.327 1.00 0.00 N ATOM 276 CA GLN A 20 8.263 -1.161 0.510 1.00 0.00 C ATOM 277 C GLN A 20 7.234 -0.374 -0.304 1.00 0.00 C ATOM 278 O GLN A 20 6.681 -0.888 -1.276 1.00 0.00 O ATOM 279 CB GLN A 20 9.689 -0.753 0.132 1.00 0.00 C ATOM 280 CG GLN A 20 10.649 -0.967 1.304 1.00 0.00 C ATOM 281 CD GLN A 20 11.891 -1.743 0.860 1.00 0.00 C ATOM 282 OE1 GLN A 20 13.020 -1.335 1.077 1.00 0.00 O ATOM 283 NE2 GLN A 20 11.620 -2.882 0.229 1.00 0.00 N ATOM 0 H GLN A 20 8.440 -2.964 -0.545 1.00 0.00 H new ATOM 0 HA GLN A 20 8.120 -0.926 1.565 1.00 0.00 H new ATOM 0 HB2 GLN A 20 10.022 -1.336 -0.727 1.00 0.00 H new ATOM 0 HB3 GLN A 20 9.704 0.295 -0.168 1.00 0.00 H new ATOM 0 HG2 GLN A 20 10.946 -0.003 1.716 1.00 0.00 H new ATOM 0 HG3 GLN A 20 10.141 -1.511 2.100 1.00 0.00 H new ATOM 0 HE21 GLN A 20 10.651 -3.165 0.080 1.00 0.00 H new ATOM 0 HE22 GLN A 20 12.381 -3.473 -0.106 1.00 0.00 H new ATOM 292 N LEU A 21 7.007 0.859 0.123 1.00 0.00 N ATOM 293 CA LEU A 21 6.053 1.722 -0.554 1.00 0.00 C ATOM 294 C LEU A 21 6.729 3.051 -0.896 1.00 0.00 C ATOM 295 O LEU A 21 7.569 3.538 -0.141 1.00 0.00 O ATOM 296 CB LEU A 21 4.782 1.876 0.284 1.00 0.00 C ATOM 297 CG LEU A 21 3.462 1.640 -0.452 1.00 0.00 C ATOM 298 CD1 LEU A 21 2.274 2.116 0.387 1.00 0.00 C ATOM 299 CD2 LEU A 21 3.482 2.289 -1.837 1.00 0.00 C ATOM 0 H LEU A 21 7.467 1.282 0.929 1.00 0.00 H new ATOM 0 HA LEU A 21 5.734 1.274 -1.495 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.837 1.182 1.123 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.767 2.882 0.703 1.00 0.00 H new ATOM 0 HG LEU A 21 3.342 0.567 -0.602 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.348 1.937 -0.159 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.251 1.569 1.329 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.375 3.182 0.589 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.532 2.106 -2.338 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.637 3.363 -1.733 1.00 0.00 H new ATOM 0 HD23 LEU A 21 4.292 1.861 -2.428 1.00 0.00 H new ATOM 311 N GLU A 22 6.337 3.601 -2.037 1.00 0.00 N ATOM 312 CA GLU A 22 6.895 4.864 -2.489 1.00 0.00 C ATOM 313 C GLU A 22 5.905 6.003 -2.232 1.00 0.00 C ATOM 314 O GLU A 22 4.983 6.218 -3.017 1.00 0.00 O ATOM 315 CB GLU A 22 7.280 4.796 -3.968 1.00 0.00 C ATOM 316 CG GLU A 22 8.682 5.363 -4.196 1.00 0.00 C ATOM 317 CD GLU A 22 9.349 4.707 -5.407 1.00 0.00 C ATOM 318 OE1 GLU A 22 9.213 3.470 -5.529 1.00 0.00 O ATOM 319 OE2 GLU A 22 9.979 5.457 -6.184 1.00 0.00 O ATOM 0 H GLU A 22 5.640 3.195 -2.661 1.00 0.00 H new ATOM 0 HA GLU A 22 7.804 5.062 -1.920 1.00 0.00 H new ATOM 0 HB2 GLU A 22 7.242 3.762 -4.310 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.557 5.355 -4.562 1.00 0.00 H new ATOM 0 HG2 GLU A 22 8.622 6.441 -4.349 1.00 0.00 H new ATOM 0 HG3 GLU A 22 9.293 5.201 -3.308 1.00 0.00 H new ATOM 326 N LEU A 23 6.131 6.703 -1.130 1.00 0.00 N ATOM 327 CA LEU A 23 5.271 7.814 -0.760 1.00 0.00 C ATOM 328 C LEU A 23 5.515 8.983 -1.717 1.00 0.00 C ATOM 329 O LEU A 23 6.092 9.998 -1.328 1.00 0.00 O ATOM 330 CB LEU A 23 5.466 8.175 0.714 1.00 0.00 C ATOM 331 CG LEU A 23 4.570 7.434 1.710 1.00 0.00 C ATOM 332 CD1 LEU A 23 5.257 7.302 3.071 1.00 0.00 C ATOM 333 CD2 LEU A 23 3.201 8.107 1.821 1.00 0.00 C ATOM 0 H LEU A 23 6.897 6.522 -0.481 1.00 0.00 H new ATOM 0 HA LEU A 23 4.222 7.533 -0.859 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.506 7.985 0.980 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.298 9.246 0.831 1.00 0.00 H new ATOM 0 HG LEU A 23 4.402 6.424 1.335 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.600 6.772 3.760 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.187 6.746 2.957 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.474 8.294 3.467 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.584 7.561 2.535 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.327 9.135 2.162 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.715 8.106 0.845 1.00 0.00 H new ATOM 345 N VAL A 24 5.065 8.801 -2.949 1.00 0.00 N ATOM 346 CA VAL A 24 5.227 9.828 -3.964 1.00 0.00 C ATOM 347 C VAL A 24 4.976 11.202 -3.339 1.00 0.00 C ATOM 348 O VAL A 24 5.756 12.131 -3.539 1.00 0.00 O ATOM 349 CB VAL A 24 4.311 9.537 -5.155 1.00 0.00 C ATOM 350 CG1 VAL A 24 4.331 10.692 -6.158 1.00 0.00 C ATOM 351 CG2 VAL A 24 4.693 8.218 -5.830 1.00 0.00 C ATOM 0 H VAL A 24 4.588 7.958 -3.268 1.00 0.00 H new ATOM 0 HA VAL A 24 6.247 9.827 -4.348 1.00 0.00 H new ATOM 0 HB VAL A 24 3.293 9.439 -4.778 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.672 10.459 -6.994 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.989 11.604 -5.669 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.347 10.837 -6.526 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.027 8.034 -6.673 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.722 8.276 -6.186 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.603 7.403 -5.112 1.00 0.00 H new ATOM 426 N VAL A 29 10.561 6.248 1.634 1.00 0.00 N ATOM 427 CA VAL A 29 10.214 4.852 1.431 1.00 0.00 C ATOM 428 C VAL A 29 9.728 4.254 2.753 1.00 0.00 C ATOM 429 O VAL A 29 10.378 4.409 3.785 1.00 0.00 O ATOM 430 CB VAL A 29 11.405 4.098 0.837 1.00 0.00 C ATOM 431 CG1 VAL A 29 11.079 2.614 0.653 1.00 0.00 C ATOM 432 CG2 VAL A 29 11.850 4.729 -0.484 1.00 0.00 C ATOM 0 HA VAL A 29 9.398 4.762 0.714 1.00 0.00 H new ATOM 0 HB VAL A 29 12.234 4.174 1.541 1.00 0.00 H new ATOM 0 HG11 VAL A 29 11.943 2.102 0.229 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.833 2.173 1.619 1.00 0.00 H new ATOM 0 HG13 VAL A 29 10.228 2.509 -0.021 1.00 0.00 H new ATOM 0 HG21 VAL A 29 12.698 4.174 -0.885 1.00 0.00 H new ATOM 0 HG22 VAL A 29 11.026 4.699 -1.197 1.00 0.00 H new ATOM 0 HG23 VAL A 29 12.143 5.765 -0.312 1.00 0.00 H new ATOM 442 N VAL A 30 8.587 3.584 2.678 1.00 0.00 N ATOM 443 CA VAL A 30 8.006 2.962 3.855 1.00 0.00 C ATOM 444 C VAL A 30 7.894 1.453 3.627 1.00 0.00 C ATOM 445 O VAL A 30 7.863 0.995 2.486 1.00 0.00 O ATOM 446 CB VAL A 30 6.664 3.618 4.185 1.00 0.00 C ATOM 447 CG1 VAL A 30 6.868 4.977 4.858 1.00 0.00 C ATOM 448 CG2 VAL A 30 5.797 3.752 2.931 1.00 0.00 C ATOM 0 H VAL A 30 8.050 3.459 1.820 1.00 0.00 H new ATOM 0 HA VAL A 30 8.648 3.113 4.723 1.00 0.00 H new ATOM 0 HB VAL A 30 6.139 2.972 4.889 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.898 5.421 5.082 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.429 4.844 5.783 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.423 5.635 4.189 1.00 0.00 H new ATOM 0 HG21 VAL A 30 4.849 4.221 3.193 1.00 0.00 H new ATOM 0 HG22 VAL A 30 6.315 4.367 2.195 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.609 2.764 2.511 1.00 0.00 H new ATOM 458 N ARG A 31 7.836 0.723 4.731 1.00 0.00 N ATOM 459 CA ARG A 31 7.728 -0.725 4.666 1.00 0.00 C ATOM 460 C ARG A 31 6.386 -1.183 5.242 1.00 0.00 C ATOM 461 O ARG A 31 5.875 -0.584 6.186 1.00 0.00 O ATOM 462 CB ARG A 31 8.864 -1.397 5.440 1.00 0.00 C ATOM 463 CG ARG A 31 9.191 -2.770 4.850 1.00 0.00 C ATOM 464 CD ARG A 31 10.656 -2.845 4.415 1.00 0.00 C ATOM 465 NE ARG A 31 11.416 -3.714 5.342 1.00 0.00 N ATOM 466 CZ ARG A 31 12.735 -3.930 5.257 1.00 0.00 C ATOM 467 NH1 ARG A 31 13.450 -3.343 4.287 1.00 0.00 N ATOM 468 NH2 ARG A 31 13.341 -4.734 6.142 1.00 0.00 N ATOM 0 H ARG A 31 7.862 1.107 5.676 1.00 0.00 H new ATOM 0 HA ARG A 31 7.796 -1.017 3.618 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.751 -0.765 5.413 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.581 -1.505 6.487 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.987 -3.545 5.589 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.544 -2.966 3.995 1.00 0.00 H new ATOM 0 HD2 ARG A 31 10.723 -3.236 3.400 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.091 -1.846 4.401 1.00 0.00 H new ATOM 0 HE ARG A 31 10.903 -4.177 6.092 1.00 0.00 H new ATOM 0 HH11 ARG A 31 12.990 -2.731 3.613 1.00 0.00 H new ATOM 0 HH12 ARG A 31 14.455 -3.508 4.223 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.798 -5.181 6.880 1.00 0.00 H new ATOM 0 HH22 ARG A 31 14.346 -4.898 6.077 1.00 0.00 H new ATOM 482 N ILE A 32 5.855 -2.242 4.648 1.00 0.00 N ATOM 483 CA ILE A 32 4.583 -2.788 5.090 1.00 0.00 C ATOM 484 C ILE A 32 4.726 -4.296 5.301 1.00 0.00 C ATOM 485 O ILE A 32 5.346 -4.984 4.492 1.00 0.00 O ATOM 486 CB ILE A 32 3.468 -2.407 4.113 1.00 0.00 C ATOM 487 CG1 ILE A 32 3.462 -0.900 3.849 1.00 0.00 C ATOM 488 CG2 ILE A 32 2.110 -2.908 4.609 1.00 0.00 C ATOM 489 CD1 ILE A 32 2.187 -0.476 3.118 1.00 0.00 C ATOM 0 H ILE A 32 6.282 -2.736 3.865 1.00 0.00 H new ATOM 0 HA ILE A 32 4.296 -2.357 6.049 1.00 0.00 H new ATOM 0 HB ILE A 32 3.665 -2.900 3.161 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.540 -0.362 4.794 1.00 0.00 H new ATOM 0 HG13 ILE A 32 4.334 -0.628 3.254 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.335 -2.624 3.897 1.00 0.00 H new ATOM 0 HG22 ILE A 32 2.135 -3.994 4.704 1.00 0.00 H new ATOM 0 HG23 ILE A 32 1.891 -2.464 5.580 1.00 0.00 H new ATOM 0 HD11 ILE A 32 2.209 0.600 2.943 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.124 -0.998 2.163 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.318 -0.727 3.726 1.00 0.00 H new ATOM 501 N SER A 33 4.142 -4.766 6.394 1.00 0.00 N ATOM 502 CA SER A 33 4.196 -6.181 6.722 1.00 0.00 C ATOM 503 C SER A 33 2.781 -6.728 6.915 1.00 0.00 C ATOM 504 O SER A 33 1.978 -6.141 7.638 1.00 0.00 O ATOM 505 CB SER A 33 5.035 -6.423 7.978 1.00 0.00 C ATOM 506 OG SER A 33 4.608 -5.611 9.069 1.00 0.00 O ATOM 0 H SER A 33 3.629 -4.192 7.063 1.00 0.00 H new ATOM 0 HA SER A 33 4.671 -6.706 5.894 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.970 -7.474 8.261 1.00 0.00 H new ATOM 0 HB3 SER A 33 6.083 -6.216 7.760 1.00 0.00 H new ATOM 0 HG SER A 33 3.646 -5.440 8.993 1.00 0.00 H new ATOM 512 N ALA A 34 2.518 -7.847 6.256 1.00 0.00 N ATOM 513 CA ALA A 34 1.214 -8.480 6.346 1.00 0.00 C ATOM 514 C ALA A 34 1.263 -9.841 5.649 1.00 0.00 C ATOM 515 O ALA A 34 2.049 -10.041 4.724 1.00 0.00 O ATOM 516 CB ALA A 34 0.154 -7.555 5.744 1.00 0.00 C ATOM 0 H ALA A 34 3.187 -8.332 5.657 1.00 0.00 H new ATOM 0 HA ALA A 34 0.943 -8.652 7.388 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -0.825 -8.030 5.812 1.00 0.00 H new ATOM 0 HB2 ALA A 34 0.139 -6.613 6.293 1.00 0.00 H new ATOM 0 HB3 ALA A 34 0.392 -7.361 4.698 1.00 0.00 H new ATOM 522 N LYS A 35 0.412 -10.742 6.118 1.00 0.00 N ATOM 523 CA LYS A 35 0.349 -12.078 5.552 1.00 0.00 C ATOM 524 C LYS A 35 0.300 -11.979 4.026 1.00 0.00 C ATOM 525 O LYS A 35 -0.196 -10.994 3.480 1.00 0.00 O ATOM 526 CB LYS A 35 -0.819 -12.861 6.155 1.00 0.00 C ATOM 527 CG LYS A 35 -2.034 -11.956 6.368 1.00 0.00 C ATOM 528 CD LYS A 35 -2.265 -11.690 7.856 1.00 0.00 C ATOM 529 CE LYS A 35 -2.368 -10.189 8.135 1.00 0.00 C ATOM 530 NZ LYS A 35 -1.766 -9.863 9.447 1.00 0.00 N ATOM 0 H LYS A 35 -0.240 -10.572 6.884 1.00 0.00 H new ATOM 0 HA LYS A 35 1.246 -12.642 5.807 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -1.087 -13.686 5.496 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.516 -13.298 7.106 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.884 -11.011 5.845 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.920 -12.423 5.937 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.179 -12.187 8.180 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -1.447 -12.116 8.437 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.862 -9.631 7.347 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.414 -9.882 8.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.844 -8.841 9.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.267 -10.381 10.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.763 -10.138 9.447 1.00 0.00 H new ATOM 544 N PRO A 36 0.834 -13.039 3.363 1.00 0.00 N ATOM 545 CA PRO A 36 0.856 -13.081 1.911 1.00 0.00 C ATOM 546 C PRO A 36 -0.534 -13.387 1.350 1.00 0.00 C ATOM 547 O PRO A 36 -1.096 -12.587 0.603 1.00 0.00 O ATOM 548 CB PRO A 36 1.885 -14.145 1.563 1.00 0.00 C ATOM 549 CG PRO A 36 2.060 -14.981 2.820 1.00 0.00 C ATOM 550 CD PRO A 36 1.430 -14.223 3.976 1.00 0.00 C ATOM 0 HA PRO A 36 1.128 -12.123 1.467 1.00 0.00 H new ATOM 0 HB2 PRO A 36 1.545 -14.759 0.729 1.00 0.00 H new ATOM 0 HB3 PRO A 36 2.829 -13.692 1.261 1.00 0.00 H new ATOM 0 HG2 PRO A 36 1.586 -15.955 2.699 1.00 0.00 H new ATOM 0 HG3 PRO A 36 3.117 -15.162 3.014 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.678 -14.828 4.483 1.00 0.00 H new ATOM 0 HD3 PRO A 36 2.175 -13.949 4.723 1.00 0.00 H new ATOM 558 N THR A 37 -1.048 -14.547 1.731 1.00 0.00 N ATOM 559 CA THR A 37 -2.362 -14.969 1.276 1.00 0.00 C ATOM 560 C THR A 37 -3.331 -13.784 1.272 1.00 0.00 C ATOM 561 O THR A 37 -4.205 -13.695 0.411 1.00 0.00 O ATOM 562 CB THR A 37 -2.821 -16.127 2.164 1.00 0.00 C ATOM 563 OG1 THR A 37 -2.664 -15.630 3.490 1.00 0.00 O ATOM 564 CG2 THR A 37 -1.873 -17.325 2.099 1.00 0.00 C ATOM 0 H THR A 37 -0.578 -15.208 2.350 1.00 0.00 H new ATOM 0 HA THR A 37 -2.329 -15.324 0.246 1.00 0.00 H new ATOM 0 HB THR A 37 -3.821 -16.440 1.865 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.941 -16.317 4.132 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.245 -18.119 2.747 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.818 -17.690 1.073 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.880 -17.021 2.430 1.00 0.00 H new ATOM 572 N LYS A 38 -3.143 -12.905 2.245 1.00 0.00 N ATOM 573 CA LYS A 38 -3.990 -11.730 2.365 1.00 0.00 C ATOM 574 C LYS A 38 -3.848 -10.874 1.105 1.00 0.00 C ATOM 575 O LYS A 38 -2.835 -10.945 0.412 1.00 0.00 O ATOM 576 CB LYS A 38 -3.678 -10.975 3.659 1.00 0.00 C ATOM 577 CG LYS A 38 -4.906 -10.920 4.571 1.00 0.00 C ATOM 578 CD LYS A 38 -4.849 -9.702 5.494 1.00 0.00 C ATOM 579 CE LYS A 38 -5.696 -9.925 6.749 1.00 0.00 C ATOM 580 NZ LYS A 38 -5.885 -8.652 7.479 1.00 0.00 N ATOM 0 H LYS A 38 -2.417 -12.982 2.957 1.00 0.00 H new ATOM 0 HA LYS A 38 -5.038 -12.021 2.437 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -2.855 -11.464 4.180 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -3.350 -9.963 3.424 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -5.812 -10.880 3.966 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -4.961 -11.831 5.168 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -3.815 -9.505 5.779 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -5.206 -8.821 4.962 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -6.665 -10.340 6.472 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -5.211 -10.654 7.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -6.844 -8.621 7.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -5.187 -8.585 8.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -5.757 -7.854 6.824 1.00 0.00 H new ATOM 594 N ARG A 39 -4.880 -10.084 0.846 1.00 0.00 N ATOM 595 CA ARG A 39 -4.884 -9.215 -0.319 1.00 0.00 C ATOM 596 C ARG A 39 -4.109 -7.929 -0.024 1.00 0.00 C ATOM 597 O ARG A 39 -3.539 -7.777 1.055 1.00 0.00 O ATOM 598 CB ARG A 39 -6.312 -8.858 -0.735 1.00 0.00 C ATOM 599 CG ARG A 39 -6.989 -10.037 -1.437 1.00 0.00 C ATOM 600 CD ARG A 39 -8.429 -9.691 -1.823 1.00 0.00 C ATOM 601 NE ARG A 39 -9.300 -10.873 -1.638 1.00 0.00 N ATOM 602 CZ ARG A 39 -10.638 -10.840 -1.716 1.00 0.00 C ATOM 603 NH1 ARG A 39 -11.266 -9.685 -1.975 1.00 0.00 N ATOM 604 NH2 ARG A 39 -11.347 -11.962 -1.534 1.00 0.00 N ATOM 0 H ARG A 39 -5.719 -10.028 1.423 1.00 0.00 H new ATOM 0 HA ARG A 39 -4.404 -9.753 -1.136 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -6.890 -8.573 0.144 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -6.296 -7.995 -1.400 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -6.424 -10.307 -2.329 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -6.984 -10.908 -0.781 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -8.790 -8.864 -1.211 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -8.467 -9.360 -2.861 1.00 0.00 H new ATOM 0 HE ARG A 39 -8.855 -11.769 -1.439 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -10.726 -8.831 -2.113 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -12.284 -9.660 -2.034 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -10.869 -12.841 -1.336 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -12.365 -11.937 -1.593 1.00 0.00 H new ATOM 618 N LEU A 40 -4.113 -7.036 -1.003 1.00 0.00 N ATOM 619 CA LEU A 40 -3.418 -5.768 -0.863 1.00 0.00 C ATOM 620 C LEU A 40 -4.285 -4.803 -0.052 1.00 0.00 C ATOM 621 O LEU A 40 -3.782 -3.829 0.506 1.00 0.00 O ATOM 622 CB LEU A 40 -3.011 -5.225 -2.234 1.00 0.00 C ATOM 623 CG LEU A 40 -1.523 -5.317 -2.577 1.00 0.00 C ATOM 624 CD1 LEU A 40 -1.302 -5.225 -4.088 1.00 0.00 C ATOM 625 CD2 LEU A 40 -0.718 -4.262 -1.815 1.00 0.00 C ATOM 0 H LEU A 40 -4.587 -7.166 -1.897 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.488 -5.903 -0.311 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -3.573 -5.763 -2.997 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -3.313 -4.179 -2.293 1.00 0.00 H new ATOM 0 HG LEU A 40 -1.159 -6.293 -2.257 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -0.236 -5.293 -4.305 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.826 -6.043 -4.583 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.687 -4.273 -4.455 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.336 -4.349 -2.077 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -1.077 -3.268 -2.082 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -0.839 -4.416 -0.743 1.00 0.00 H new ATOM 637 N GLN A 41 -5.574 -5.107 -0.012 1.00 0.00 N ATOM 638 CA GLN A 41 -6.516 -4.279 0.722 1.00 0.00 C ATOM 639 C GLN A 41 -6.621 -4.753 2.173 1.00 0.00 C ATOM 640 O GLN A 41 -6.678 -3.938 3.093 1.00 0.00 O ATOM 641 CB GLN A 41 -7.888 -4.278 0.045 1.00 0.00 C ATOM 642 CG GLN A 41 -8.546 -5.656 0.136 1.00 0.00 C ATOM 643 CD GLN A 41 -9.758 -5.748 -0.794 1.00 0.00 C ATOM 644 OE1 GLN A 41 -9.640 -5.943 -1.992 1.00 0.00 O ATOM 645 NE2 GLN A 41 -10.926 -5.596 -0.177 1.00 0.00 N ATOM 0 H GLN A 41 -5.988 -5.915 -0.476 1.00 0.00 H new ATOM 0 HA GLN A 41 -6.146 -3.254 0.721 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -8.529 -3.533 0.516 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -7.781 -3.991 -1.001 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -7.822 -6.427 -0.127 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -8.856 -5.848 1.163 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -10.954 -5.435 0.830 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -11.794 -5.640 -0.711 1.00 0.00 H new ATOM 654 N GLU A 42 -6.645 -6.068 2.332 1.00 0.00 N ATOM 655 CA GLU A 42 -6.743 -6.660 3.656 1.00 0.00 C ATOM 656 C GLU A 42 -5.462 -6.396 4.451 1.00 0.00 C ATOM 657 O GLU A 42 -5.495 -6.316 5.678 1.00 0.00 O ATOM 658 CB GLU A 42 -7.033 -8.159 3.566 1.00 0.00 C ATOM 659 CG GLU A 42 -8.252 -8.430 2.682 1.00 0.00 C ATOM 660 CD GLU A 42 -8.305 -9.898 2.255 1.00 0.00 C ATOM 661 OE1 GLU A 42 -8.173 -10.756 3.155 1.00 0.00 O ATOM 662 OE2 GLU A 42 -8.475 -10.130 1.039 1.00 0.00 O ATOM 0 H GLU A 42 -6.598 -6.740 1.566 1.00 0.00 H new ATOM 0 HA GLU A 42 -7.576 -6.193 4.181 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -6.164 -8.677 3.162 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -7.207 -8.560 4.565 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -9.162 -8.172 3.223 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -8.214 -7.792 1.799 1.00 0.00 H new ATOM 669 N ALA A 43 -4.365 -6.267 3.719 1.00 0.00 N ATOM 670 CA ALA A 43 -3.077 -6.014 4.341 1.00 0.00 C ATOM 671 C ALA A 43 -2.919 -4.512 4.585 1.00 0.00 C ATOM 672 O ALA A 43 -2.219 -4.099 5.508 1.00 0.00 O ATOM 673 CB ALA A 43 -1.963 -6.581 3.458 1.00 0.00 C ATOM 0 H ALA A 43 -4.342 -6.333 2.701 1.00 0.00 H new ATOM 0 HA ALA A 43 -3.014 -6.514 5.308 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -0.996 -6.391 3.925 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -2.104 -7.655 3.339 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -1.994 -6.101 2.480 1.00 0.00 H new ATOM 679 N LEU A 44 -3.583 -3.735 3.742 1.00 0.00 N ATOM 680 CA LEU A 44 -3.526 -2.287 3.854 1.00 0.00 C ATOM 681 C LEU A 44 -4.675 -1.803 4.741 1.00 0.00 C ATOM 682 O LEU A 44 -4.724 -0.633 5.116 1.00 0.00 O ATOM 683 CB LEU A 44 -3.505 -1.642 2.467 1.00 0.00 C ATOM 684 CG LEU A 44 -2.237 -1.867 1.642 1.00 0.00 C ATOM 685 CD1 LEU A 44 -1.335 -0.631 1.676 1.00 0.00 C ATOM 686 CD2 LEU A 44 -1.500 -3.127 2.100 1.00 0.00 C ATOM 0 H LEU A 44 -4.164 -4.081 2.978 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.599 -1.978 4.337 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -4.356 -2.020 1.900 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -3.652 -0.568 2.585 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.529 -2.025 0.604 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -0.440 -0.817 1.082 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -1.873 0.223 1.265 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -1.049 -0.418 2.706 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -0.602 -3.263 1.497 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.220 -3.024 3.148 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -2.151 -3.993 1.982 1.00 0.00 H new ATOM 698 N GLN A 45 -5.572 -2.728 5.050 1.00 0.00 N ATOM 699 CA GLN A 45 -6.717 -2.411 5.885 1.00 0.00 C ATOM 700 C GLN A 45 -6.253 -1.890 7.247 1.00 0.00 C ATOM 701 O GLN A 45 -6.703 -0.838 7.699 1.00 0.00 O ATOM 702 CB GLN A 45 -7.632 -3.626 6.046 1.00 0.00 C ATOM 703 CG GLN A 45 -8.884 -3.488 5.177 1.00 0.00 C ATOM 704 CD GLN A 45 -10.149 -3.468 6.038 1.00 0.00 C ATOM 705 OE1 GLN A 45 -10.289 -4.205 7.000 1.00 0.00 O ATOM 706 NE2 GLN A 45 -11.061 -2.585 5.639 1.00 0.00 N ATOM 0 H GLN A 45 -5.528 -3.698 4.737 1.00 0.00 H new ATOM 0 HA GLN A 45 -7.293 -1.626 5.394 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -7.092 -4.532 5.771 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -7.921 -3.733 7.092 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -8.825 -2.571 4.590 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -8.934 -4.316 4.470 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -10.880 -1.998 4.825 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -11.941 -2.495 6.148 1.00 0.00 H new ATOM 715 N PRO A 46 -5.336 -2.670 7.879 1.00 0.00 N ATOM 716 CA PRO A 46 -4.806 -2.298 9.179 1.00 0.00 C ATOM 717 C PRO A 46 -3.797 -1.154 9.054 1.00 0.00 C ATOM 718 O PRO A 46 -3.289 -0.658 10.058 1.00 0.00 O ATOM 719 CB PRO A 46 -4.191 -3.574 9.733 1.00 0.00 C ATOM 720 CG PRO A 46 -3.987 -4.491 8.538 1.00 0.00 C ATOM 721 CD PRO A 46 -4.781 -3.922 7.373 1.00 0.00 C ATOM 0 HA PRO A 46 -5.574 -1.916 9.852 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -3.245 -3.367 10.232 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -4.847 -4.035 10.472 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -2.929 -4.556 8.283 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -4.322 -5.502 8.771 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -4.144 -3.751 6.506 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -5.569 -4.606 7.059 1.00 0.00 H new ATOM 729 N ILE A 47 -3.538 -0.770 7.813 1.00 0.00 N ATOM 730 CA ILE A 47 -2.600 0.306 7.544 1.00 0.00 C ATOM 731 C ILE A 47 -3.375 1.593 7.255 1.00 0.00 C ATOM 732 O ILE A 47 -3.030 2.658 7.766 1.00 0.00 O ATOM 733 CB ILE A 47 -1.633 -0.093 6.427 1.00 0.00 C ATOM 734 CG1 ILE A 47 -0.725 -1.241 6.872 1.00 0.00 C ATOM 735 CG2 ILE A 47 -0.832 1.115 5.938 1.00 0.00 C ATOM 736 CD1 ILE A 47 -0.060 -0.926 8.213 1.00 0.00 C ATOM 0 H ILE A 47 -3.961 -1.185 6.983 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.979 0.497 8.419 1.00 0.00 H new ATOM 0 HB ILE A 47 -2.218 -0.455 5.582 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -1.308 -2.158 6.958 1.00 0.00 H new ATOM 0 HG13 ILE A 47 0.040 -1.419 6.116 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -0.153 0.804 5.144 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -1.515 1.873 5.555 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.257 1.530 6.766 1.00 0.00 H new ATOM 0 HD11 ILE A 47 0.580 -1.758 8.506 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.541 -0.022 8.117 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -0.827 -0.773 8.972 1.00 0.00 H new ATOM 748 N LEU A 48 -4.409 1.453 6.438 1.00 0.00 N ATOM 749 CA LEU A 48 -5.236 2.591 6.075 1.00 0.00 C ATOM 750 C LEU A 48 -6.105 2.985 7.271 1.00 0.00 C ATOM 751 O LEU A 48 -6.084 4.136 7.706 1.00 0.00 O ATOM 752 CB LEU A 48 -6.035 2.290 4.806 1.00 0.00 C ATOM 753 CG LEU A 48 -5.219 1.863 3.585 1.00 0.00 C ATOM 754 CD1 LEU A 48 -6.084 1.084 2.592 1.00 0.00 C ATOM 755 CD2 LEU A 48 -4.540 3.068 2.931 1.00 0.00 C ATOM 0 H LEU A 48 -4.693 0.568 6.017 1.00 0.00 H new ATOM 0 HA LEU A 48 -4.614 3.453 5.834 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.754 1.502 5.031 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.608 3.179 4.542 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.429 1.191 3.920 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.479 0.792 1.733 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.480 0.192 3.077 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.910 1.712 2.258 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.966 2.737 2.065 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.298 3.784 2.612 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.872 3.543 3.649 1.00 0.00 H new ATOM 767 N ALA A 49 -6.850 2.009 7.768 1.00 0.00 N ATOM 768 CA ALA A 49 -7.725 2.240 8.904 1.00 0.00 C ATOM 769 C ALA A 49 -6.941 2.948 10.011 1.00 0.00 C ATOM 770 O ALA A 49 -7.473 3.826 10.688 1.00 0.00 O ATOM 771 CB ALA A 49 -8.319 0.908 9.371 1.00 0.00 C ATOM 0 H ALA A 49 -6.866 1.056 7.404 1.00 0.00 H new ATOM 0 HA ALA A 49 -8.556 2.887 8.623 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -8.976 1.081 10.224 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.890 0.460 8.558 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -7.514 0.234 9.664 1.00 0.00 H new ATOM 777 N LYS A 50 -5.690 2.539 10.160 1.00 0.00 N ATOM 778 CA LYS A 50 -4.827 3.124 11.172 1.00 0.00 C ATOM 779 C LYS A 50 -4.386 4.517 10.718 1.00 0.00 C ATOM 780 O LYS A 50 -4.874 5.524 11.229 1.00 0.00 O ATOM 781 CB LYS A 50 -3.663 2.184 11.492 1.00 0.00 C ATOM 782 CG LYS A 50 -3.091 2.473 12.882 1.00 0.00 C ATOM 783 CD LYS A 50 -2.133 1.364 13.321 1.00 0.00 C ATOM 784 CE LYS A 50 -0.745 1.929 13.629 1.00 0.00 C ATOM 785 NZ LYS A 50 0.023 2.125 12.379 1.00 0.00 N ATOM 0 H LYS A 50 -5.253 1.809 9.597 1.00 0.00 H new ATOM 0 HA LYS A 50 -5.370 3.251 12.108 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -4.002 1.149 11.442 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -2.881 2.299 10.742 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -2.567 3.429 12.872 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -3.904 2.563 13.602 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -2.530 0.864 14.204 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -2.057 0.612 12.536 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -0.841 2.878 14.157 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -0.208 1.249 14.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 0.963 2.509 12.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 0.130 1.213 11.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -0.483 2.791 11.761 1.00 0.00 H new ATOM 799 N HIS A 51 -3.468 4.530 9.763 1.00 0.00 N ATOM 800 CA HIS A 51 -2.955 5.782 9.234 1.00 0.00 C ATOM 801 C HIS A 51 -4.107 6.775 9.060 1.00 0.00 C ATOM 802 O HIS A 51 -3.907 7.985 9.152 1.00 0.00 O ATOM 803 CB HIS A 51 -2.175 5.547 7.940 1.00 0.00 C ATOM 804 CG HIS A 51 -0.846 4.858 8.140 1.00 0.00 C ATOM 805 ND1 HIS A 51 -0.687 3.488 8.030 1.00 0.00 N ATOM 806 CD2 HIS A 51 0.383 5.365 8.444 1.00 0.00 C ATOM 807 CE1 HIS A 51 0.584 3.194 8.260 1.00 0.00 C ATOM 808 NE2 HIS A 51 1.246 4.359 8.517 1.00 0.00 N ATOM 0 H HIS A 51 -3.066 3.693 9.342 1.00 0.00 H new ATOM 0 HA HIS A 51 -2.248 6.217 9.941 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -2.785 4.948 7.264 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -2.005 6.506 7.451 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -1.424 2.818 7.809 1.00 0.00 H new ATOM 0 HD2 HIS A 51 0.615 6.408 8.599 1.00 0.00 H new ATOM 0 HE1 HIS A 51 1.020 2.206 8.246 1.00 0.00 H new ATOM 816 N GLY A 52 -5.287 6.226 8.812 1.00 0.00 N ATOM 817 CA GLY A 52 -6.470 7.048 8.625 1.00 0.00 C ATOM 818 C GLY A 52 -6.788 7.220 7.138 1.00 0.00 C ATOM 819 O GLY A 52 -7.367 8.228 6.736 1.00 0.00 O ATOM 0 H GLY A 52 -5.449 5.222 8.736 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -7.319 6.590 9.132 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -6.315 8.025 9.083 1.00 0.00 H new ATOM 823 N LEU A 53 -6.397 6.219 6.363 1.00 0.00 N ATOM 824 CA LEU A 53 -6.633 6.247 4.929 1.00 0.00 C ATOM 825 C LEU A 53 -7.772 5.285 4.586 1.00 0.00 C ATOM 826 O LEU A 53 -8.429 4.751 5.479 1.00 0.00 O ATOM 827 CB LEU A 53 -5.337 5.963 4.167 1.00 0.00 C ATOM 828 CG LEU A 53 -4.166 6.902 4.461 1.00 0.00 C ATOM 829 CD1 LEU A 53 -2.921 6.489 3.673 1.00 0.00 C ATOM 830 CD2 LEU A 53 -4.553 8.359 4.198 1.00 0.00 C ATOM 0 H LEU A 53 -5.919 5.384 6.701 1.00 0.00 H new ATOM 0 HA LEU A 53 -6.949 7.241 4.614 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -5.024 4.943 4.390 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -5.551 6.004 3.099 1.00 0.00 H new ATOM 0 HG LEU A 53 -3.919 6.820 5.520 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -2.103 7.173 3.900 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -2.634 5.475 3.951 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -3.138 6.525 2.605 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -3.703 9.006 4.415 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -4.841 8.476 3.153 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -5.391 8.634 4.838 1.00 0.00 H new ATOM 842 N SER A 54 -7.972 5.094 3.290 1.00 0.00 N ATOM 843 CA SER A 54 -9.020 4.205 2.818 1.00 0.00 C ATOM 844 C SER A 54 -8.514 3.383 1.631 1.00 0.00 C ATOM 845 O SER A 54 -7.425 3.633 1.117 1.00 0.00 O ATOM 846 CB SER A 54 -10.272 4.992 2.424 1.00 0.00 C ATOM 847 OG SER A 54 -10.954 5.514 3.560 1.00 0.00 O ATOM 0 H SER A 54 -7.426 5.540 2.552 1.00 0.00 H new ATOM 0 HA SER A 54 -9.288 3.530 3.631 1.00 0.00 H new ATOM 0 HB2 SER A 54 -9.992 5.811 1.762 1.00 0.00 H new ATOM 0 HB3 SER A 54 -10.946 4.344 1.863 1.00 0.00 H new ATOM 0 HG SER A 54 -11.746 6.011 3.266 1.00 0.00 H new ATOM 853 N LEU A 55 -9.330 2.419 1.230 1.00 0.00 N ATOM 854 CA LEU A 55 -8.978 1.558 0.113 1.00 0.00 C ATOM 855 C LEU A 55 -9.434 2.212 -1.192 1.00 0.00 C ATOM 856 O LEU A 55 -8.944 1.869 -2.267 1.00 0.00 O ATOM 857 CB LEU A 55 -9.539 0.150 0.324 1.00 0.00 C ATOM 858 CG LEU A 55 -8.905 -0.662 1.455 1.00 0.00 C ATOM 859 CD1 LEU A 55 -9.881 -1.711 1.991 1.00 0.00 C ATOM 860 CD2 LEU A 55 -7.582 -1.286 1.007 1.00 0.00 C ATOM 0 H LEU A 55 -10.233 2.215 1.658 1.00 0.00 H new ATOM 0 HA LEU A 55 -7.896 1.439 0.050 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -10.609 0.232 0.518 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -9.425 -0.408 -0.605 1.00 0.00 H new ATOM 0 HG LEU A 55 -8.679 0.017 2.277 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -9.405 -2.274 2.794 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -10.773 -1.216 2.374 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -10.161 -2.392 1.187 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -7.152 -1.858 1.830 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -7.760 -1.948 0.159 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -6.889 -0.498 0.712 1.00 0.00 H new ATOM 872 N ASP A 56 -10.367 3.143 -1.056 1.00 0.00 N ATOM 873 CA ASP A 56 -10.895 3.849 -2.212 1.00 0.00 C ATOM 874 C ASP A 56 -10.399 5.296 -2.190 1.00 0.00 C ATOM 875 O ASP A 56 -11.087 6.199 -2.664 1.00 0.00 O ATOM 876 CB ASP A 56 -12.424 3.873 -2.191 1.00 0.00 C ATOM 877 CG ASP A 56 -13.091 3.767 -3.564 1.00 0.00 C ATOM 878 OD1 ASP A 56 -12.365 3.961 -4.564 1.00 0.00 O ATOM 879 OD2 ASP A 56 -14.311 3.495 -3.584 1.00 0.00 O ATOM 0 H ASP A 56 -10.771 3.425 -0.163 1.00 0.00 H new ATOM 0 HA ASP A 56 -10.555 3.331 -3.109 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -12.777 3.051 -1.568 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -12.751 4.797 -1.715 1.00 0.00 H new ATOM 884 N GLN A 57 -9.209 5.472 -1.635 1.00 0.00 N ATOM 885 CA GLN A 57 -8.613 6.795 -1.546 1.00 0.00 C ATOM 886 C GLN A 57 -7.176 6.766 -2.069 1.00 0.00 C ATOM 887 O GLN A 57 -6.778 7.628 -2.851 1.00 0.00 O ATOM 888 CB GLN A 57 -8.664 7.323 -0.111 1.00 0.00 C ATOM 889 CG GLN A 57 -10.078 7.779 0.255 1.00 0.00 C ATOM 890 CD GLN A 57 -10.440 9.077 -0.469 1.00 0.00 C ATOM 891 OE1 GLN A 57 -11.080 9.081 -1.508 1.00 0.00 O ATOM 892 NE2 GLN A 57 -9.996 10.176 0.135 1.00 0.00 N ATOM 0 H GLN A 57 -8.641 4.721 -1.242 1.00 0.00 H new ATOM 0 HA GLN A 57 -9.192 7.476 -2.170 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -8.339 6.544 0.579 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -7.969 8.156 -0.001 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -10.794 7.000 -0.007 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -10.149 7.928 1.333 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -9.466 10.102 1.003 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -10.186 11.093 -0.270 1.00 0.00 H new ATOM 901 N VAL A 58 -6.435 5.765 -1.616 1.00 0.00 N ATOM 902 CA VAL A 58 -5.050 5.612 -2.028 1.00 0.00 C ATOM 903 C VAL A 58 -4.994 4.794 -3.320 1.00 0.00 C ATOM 904 O VAL A 58 -5.903 4.015 -3.605 1.00 0.00 O ATOM 905 CB VAL A 58 -4.231 4.994 -0.893 1.00 0.00 C ATOM 906 CG1 VAL A 58 -4.419 5.778 0.407 1.00 0.00 C ATOM 907 CG2 VAL A 58 -4.587 3.519 -0.701 1.00 0.00 C ATOM 0 H VAL A 58 -6.768 5.052 -0.967 1.00 0.00 H new ATOM 0 HA VAL A 58 -4.605 6.584 -2.239 1.00 0.00 H new ATOM 0 HB VAL A 58 -3.178 5.051 -1.169 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -3.826 5.318 1.198 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -4.093 6.808 0.261 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -5.472 5.767 0.689 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -3.991 3.104 0.112 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -5.646 3.429 -0.457 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -4.379 2.972 -1.620 1.00 0.00 H new ATOM 917 N VAL A 59 -3.919 4.998 -4.066 1.00 0.00 N ATOM 918 CA VAL A 59 -3.733 4.289 -5.321 1.00 0.00 C ATOM 919 C VAL A 59 -2.392 3.553 -5.292 1.00 0.00 C ATOM 920 O VAL A 59 -1.335 4.181 -5.314 1.00 0.00 O ATOM 921 CB VAL A 59 -3.855 5.262 -6.495 1.00 0.00 C ATOM 922 CG1 VAL A 59 -3.442 4.592 -7.807 1.00 0.00 C ATOM 923 CG2 VAL A 59 -5.273 5.829 -6.592 1.00 0.00 C ATOM 0 H VAL A 59 -3.167 5.644 -3.826 1.00 0.00 H new ATOM 0 HA VAL A 59 -4.513 3.539 -5.455 1.00 0.00 H new ATOM 0 HB VAL A 59 -3.173 6.093 -6.314 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -3.538 5.305 -8.626 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -2.407 4.259 -7.735 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -4.087 3.734 -7.996 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -5.333 6.518 -7.435 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -5.982 5.014 -6.739 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -5.516 6.360 -5.672 1.00 0.00 H new ATOM 933 N LEU A 60 -2.479 2.232 -5.242 1.00 0.00 N ATOM 934 CA LEU A 60 -1.286 1.404 -5.210 1.00 0.00 C ATOM 935 C LEU A 60 -0.976 0.907 -6.623 1.00 0.00 C ATOM 936 O LEU A 60 -1.877 0.487 -7.349 1.00 0.00 O ATOM 937 CB LEU A 60 -1.441 0.280 -4.183 1.00 0.00 C ATOM 938 CG LEU A 60 -0.143 -0.354 -3.681 1.00 0.00 C ATOM 939 CD1 LEU A 60 0.535 0.537 -2.639 1.00 0.00 C ATOM 940 CD2 LEU A 60 -0.392 -1.768 -3.151 1.00 0.00 C ATOM 0 H LEU A 60 -3.358 1.715 -5.223 1.00 0.00 H new ATOM 0 HA LEU A 60 -0.426 1.988 -4.882 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -1.986 0.672 -3.324 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -2.059 -0.504 -4.622 1.00 0.00 H new ATOM 0 HG LEU A 60 0.542 -0.442 -4.524 1.00 0.00 H new ATOM 0 HD11 LEU A 60 1.456 0.063 -2.299 1.00 0.00 H new ATOM 0 HD12 LEU A 60 0.768 1.504 -3.084 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -0.135 0.680 -1.791 1.00 0.00 H new ATOM 0 HD21 LEU A 60 0.547 -2.196 -2.800 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -1.103 -1.727 -2.326 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -0.798 -2.389 -3.949 1.00 0.00 H new ATOM 952 N HIS A 61 0.300 0.971 -6.972 1.00 0.00 N ATOM 953 CA HIS A 61 0.740 0.533 -8.286 1.00 0.00 C ATOM 954 C HIS A 61 2.261 0.662 -8.388 1.00 0.00 C ATOM 955 O HIS A 61 2.828 1.682 -7.999 1.00 0.00 O ATOM 956 CB HIS A 61 0.004 1.298 -9.388 1.00 0.00 C ATOM 957 CG HIS A 61 0.178 2.796 -9.316 1.00 0.00 C ATOM 958 ND1 HIS A 61 0.371 3.583 -10.438 1.00 0.00 N ATOM 959 CD2 HIS A 61 0.186 3.642 -8.246 1.00 0.00 C ATOM 960 CE1 HIS A 61 0.489 4.844 -10.049 1.00 0.00 C ATOM 961 NE2 HIS A 61 0.374 4.879 -8.690 1.00 0.00 N ATOM 0 H HIS A 61 1.044 1.320 -6.368 1.00 0.00 H new ATOM 0 HA HIS A 61 0.490 -0.519 -8.425 1.00 0.00 H new ATOM 0 HB2 HIS A 61 0.357 0.948 -10.358 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -1.059 1.063 -9.332 1.00 0.00 H new ATOM 0 HD1 HIS A 61 0.415 3.249 -11.401 1.00 0.00 H new ATOM 0 HD2 HIS A 61 0.061 3.354 -7.213 1.00 0.00 H new ATOM 0 HE1 HIS A 61 0.648 5.695 -10.695 1.00 0.00 H new ATOM 969 N ARG A 62 2.878 -0.387 -8.913 1.00 0.00 N ATOM 970 CA ARG A 62 4.322 -0.404 -9.071 1.00 0.00 C ATOM 971 C ARG A 62 4.765 0.713 -10.018 1.00 0.00 C ATOM 972 O ARG A 62 3.973 1.201 -10.822 1.00 0.00 O ATOM 973 CB ARG A 62 4.800 -1.749 -9.620 1.00 0.00 C ATOM 974 CG ARG A 62 5.717 -2.455 -8.620 1.00 0.00 C ATOM 975 CD ARG A 62 6.741 -3.335 -9.340 1.00 0.00 C ATOM 976 NE ARG A 62 8.102 -2.785 -9.151 1.00 0.00 N ATOM 977 CZ ARG A 62 9.180 -3.196 -9.833 1.00 0.00 C ATOM 978 NH1 ARG A 62 9.062 -4.163 -10.753 1.00 0.00 N ATOM 979 NH2 ARG A 62 10.376 -2.640 -9.595 1.00 0.00 N ATOM 0 H ARG A 62 2.404 -1.231 -9.234 1.00 0.00 H new ATOM 0 HA ARG A 62 4.765 -0.248 -8.088 1.00 0.00 H new ATOM 0 HB2 ARG A 62 3.940 -2.382 -9.840 1.00 0.00 H new ATOM 0 HB3 ARG A 62 5.331 -1.594 -10.559 1.00 0.00 H new ATOM 0 HG2 ARG A 62 6.234 -1.714 -8.010 1.00 0.00 H new ATOM 0 HG3 ARG A 62 5.120 -3.066 -7.942 1.00 0.00 H new ATOM 0 HD2 ARG A 62 6.694 -4.353 -8.953 1.00 0.00 H new ATOM 0 HD3 ARG A 62 6.505 -3.387 -10.403 1.00 0.00 H new ATOM 0 HE ARG A 62 8.227 -2.047 -8.458 1.00 0.00 H new ATOM 0 HH11 ARG A 62 8.152 -4.586 -10.934 1.00 0.00 H new ATOM 0 HH12 ARG A 62 9.882 -4.476 -11.272 1.00 0.00 H new ATOM 0 HH21 ARG A 62 10.466 -1.904 -8.895 1.00 0.00 H new ATOM 0 HH22 ARG A 62 11.196 -2.953 -10.114 1.00 0.00 H new ATOM 1111 N LEU A 71 -6.189 -4.082 -5.478 1.00 0.00 N ATOM 1112 CA LEU A 71 -6.094 -4.633 -4.137 1.00 0.00 C ATOM 1113 C LEU A 71 -6.803 -5.989 -4.095 1.00 0.00 C ATOM 1114 O LEU A 71 -7.333 -6.385 -3.058 1.00 0.00 O ATOM 1115 CB LEU A 71 -6.622 -3.632 -3.107 1.00 0.00 C ATOM 1116 CG LEU A 71 -6.400 -2.154 -3.435 1.00 0.00 C ATOM 1117 CD1 LEU A 71 -7.331 -1.264 -2.609 1.00 0.00 C ATOM 1118 CD2 LEU A 71 -4.931 -1.767 -3.258 1.00 0.00 C ATOM 0 HA LEU A 71 -5.052 -4.809 -3.872 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -7.692 -3.799 -2.982 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -6.151 -3.846 -2.147 1.00 0.00 H new ATOM 0 HG LEU A 71 -6.650 -1.996 -4.484 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -7.153 -0.219 -2.861 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -8.368 -1.519 -2.829 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -7.136 -1.420 -1.548 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -4.801 -0.712 -3.498 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -4.630 -1.944 -2.226 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -4.313 -2.369 -3.925 1.00 0.00 H new ATOM 1130 N GLU A 72 -6.789 -6.663 -5.236 1.00 0.00 N ATOM 1131 CA GLU A 72 -7.424 -7.965 -5.343 1.00 0.00 C ATOM 1132 C GLU A 72 -6.369 -9.073 -5.326 1.00 0.00 C ATOM 1133 O GLU A 72 -6.678 -10.225 -5.024 1.00 0.00 O ATOM 1134 CB GLU A 72 -8.289 -8.051 -6.602 1.00 0.00 C ATOM 1135 CG GLU A 72 -9.646 -7.380 -6.381 1.00 0.00 C ATOM 1136 CD GLU A 72 -10.758 -8.137 -7.111 1.00 0.00 C ATOM 1137 OE1 GLU A 72 -10.832 -7.982 -8.349 1.00 0.00 O ATOM 1138 OE2 GLU A 72 -11.508 -8.854 -6.414 1.00 0.00 O ATOM 0 H GLU A 72 -6.348 -6.332 -6.094 1.00 0.00 H new ATOM 0 HA GLU A 72 -8.079 -8.100 -4.482 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -7.774 -7.572 -7.435 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -8.436 -9.096 -6.876 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -9.867 -7.341 -5.314 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -9.609 -6.350 -6.736 1.00 0.00 H new ATOM 1145 N ASN A 73 -5.145 -8.686 -5.654 1.00 0.00 N ATOM 1146 CA ASN A 73 -4.042 -9.632 -5.681 1.00 0.00 C ATOM 1147 C ASN A 73 -3.428 -9.731 -4.283 1.00 0.00 C ATOM 1148 O ASN A 73 -3.489 -8.780 -3.505 1.00 0.00 O ATOM 1149 CB ASN A 73 -2.948 -9.175 -6.647 1.00 0.00 C ATOM 1150 CG ASN A 73 -3.487 -9.069 -8.075 1.00 0.00 C ATOM 1151 OD1 ASN A 73 -3.581 -10.042 -8.805 1.00 0.00 O ATOM 1152 ND2 ASN A 73 -3.834 -7.835 -8.432 1.00 0.00 N ATOM 0 H ASN A 73 -4.893 -7.730 -5.903 1.00 0.00 H new ATOM 0 HA ASN A 73 -4.432 -10.596 -6.008 1.00 0.00 H new ATOM 0 HB2 ASN A 73 -2.558 -8.208 -6.329 1.00 0.00 H new ATOM 0 HB3 ASN A 73 -2.116 -9.879 -6.620 1.00 0.00 H new ATOM 0 HD21 ASN A 73 -4.204 -7.659 -9.366 1.00 0.00 H new ATOM 0 HD22 ASN A 73 -3.730 -7.065 -7.772 1.00 0.00 H new ATOM 1159 N PRO A 74 -2.834 -10.921 -4.000 1.00 0.00 N ATOM 1160 CA PRO A 74 -2.208 -11.157 -2.710 1.00 0.00 C ATOM 1161 C PRO A 74 -0.869 -10.424 -2.608 1.00 0.00 C ATOM 1162 O PRO A 74 -0.079 -10.433 -3.550 1.00 0.00 O ATOM 1163 CB PRO A 74 -2.068 -12.667 -2.610 1.00 0.00 C ATOM 1164 CG PRO A 74 -2.191 -13.191 -4.032 1.00 0.00 C ATOM 1165 CD PRO A 74 -2.742 -12.069 -4.897 1.00 0.00 C ATOM 0 HA PRO A 74 -2.798 -10.770 -1.879 1.00 0.00 H new ATOM 0 HB2 PRO A 74 -1.108 -12.942 -2.174 1.00 0.00 H new ATOM 0 HB3 PRO A 74 -2.842 -13.090 -1.969 1.00 0.00 H new ATOM 0 HG2 PRO A 74 -1.220 -13.518 -4.404 1.00 0.00 H new ATOM 0 HG3 PRO A 74 -2.852 -14.057 -4.064 1.00 0.00 H new ATOM 0 HD2 PRO A 74 -2.085 -11.860 -5.741 1.00 0.00 H new ATOM 0 HD3 PRO A 74 -3.717 -12.329 -5.309 1.00 0.00 H new ATOM 1173 N VAL A 75 -0.654 -9.808 -1.455 1.00 0.00 N ATOM 1174 CA VAL A 75 0.576 -9.072 -1.217 1.00 0.00 C ATOM 1175 C VAL A 75 1.770 -9.938 -1.624 1.00 0.00 C ATOM 1176 O VAL A 75 2.840 -9.418 -1.935 1.00 0.00 O ATOM 1177 CB VAL A 75 0.639 -8.614 0.242 1.00 0.00 C ATOM 1178 CG1 VAL A 75 -0.303 -7.433 0.487 1.00 0.00 C ATOM 1179 CG2 VAL A 75 0.326 -9.771 1.193 1.00 0.00 C ATOM 0 H VAL A 75 -1.311 -9.803 -0.675 1.00 0.00 H new ATOM 0 HA VAL A 75 0.605 -8.170 -1.828 1.00 0.00 H new ATOM 0 HB VAL A 75 1.656 -8.279 0.445 1.00 0.00 H new ATOM 0 HG11 VAL A 75 -0.239 -7.127 1.531 1.00 0.00 H new ATOM 0 HG12 VAL A 75 -0.015 -6.599 -0.154 1.00 0.00 H new ATOM 0 HG13 VAL A 75 -1.326 -7.730 0.258 1.00 0.00 H new ATOM 0 HG21 VAL A 75 0.377 -9.419 2.223 1.00 0.00 H new ATOM 0 HG22 VAL A 75 -0.675 -10.149 0.988 1.00 0.00 H new ATOM 0 HG23 VAL A 75 1.053 -10.570 1.046 1.00 0.00 H new ATOM 1189 N SER A 76 1.546 -11.243 -1.608 1.00 0.00 N ATOM 1190 CA SER A 76 2.590 -12.186 -1.972 1.00 0.00 C ATOM 1191 C SER A 76 3.210 -11.788 -3.312 1.00 0.00 C ATOM 1192 O SER A 76 4.393 -12.029 -3.548 1.00 0.00 O ATOM 1193 CB SER A 76 2.042 -13.613 -2.043 1.00 0.00 C ATOM 1194 OG SER A 76 1.004 -13.740 -3.011 1.00 0.00 O ATOM 0 H SER A 76 0.657 -11.670 -1.349 1.00 0.00 H new ATOM 0 HA SER A 76 3.360 -12.159 -1.201 1.00 0.00 H new ATOM 0 HB2 SER A 76 2.852 -14.300 -2.288 1.00 0.00 H new ATOM 0 HB3 SER A 76 1.662 -13.904 -1.064 1.00 0.00 H new ATOM 0 HG SER A 76 0.683 -14.666 -3.026 1.00 0.00 H new ATOM 1200 N SER A 77 2.384 -11.186 -4.155 1.00 0.00 N ATOM 1201 CA SER A 77 2.838 -10.753 -5.466 1.00 0.00 C ATOM 1202 C SER A 77 3.624 -9.446 -5.342 1.00 0.00 C ATOM 1203 O SER A 77 4.611 -9.242 -6.048 1.00 0.00 O ATOM 1204 CB SER A 77 1.659 -10.573 -6.425 1.00 0.00 C ATOM 1205 OG SER A 77 1.929 -11.124 -7.711 1.00 0.00 O ATOM 0 H SER A 77 1.403 -10.988 -3.956 1.00 0.00 H new ATOM 0 HA SER A 77 3.490 -11.525 -5.874 1.00 0.00 H new ATOM 0 HB2 SER A 77 0.774 -11.050 -6.005 1.00 0.00 H new ATOM 0 HB3 SER A 77 1.432 -9.512 -6.526 1.00 0.00 H new ATOM 0 HG SER A 77 1.152 -10.991 -8.294 1.00 0.00 H new ATOM 1211 N VAL A 78 3.159 -8.596 -4.439 1.00 0.00 N ATOM 1212 CA VAL A 78 3.806 -7.315 -4.214 1.00 0.00 C ATOM 1213 C VAL A 78 4.758 -7.432 -3.022 1.00 0.00 C ATOM 1214 O VAL A 78 4.737 -6.595 -2.121 1.00 0.00 O ATOM 1215 CB VAL A 78 2.753 -6.220 -4.032 1.00 0.00 C ATOM 1216 CG1 VAL A 78 1.830 -6.140 -5.250 1.00 0.00 C ATOM 1217 CG2 VAL A 78 1.949 -6.441 -2.749 1.00 0.00 C ATOM 0 H VAL A 78 2.341 -8.769 -3.854 1.00 0.00 H new ATOM 0 HA VAL A 78 4.403 -7.032 -5.081 1.00 0.00 H new ATOM 0 HB VAL A 78 3.273 -5.266 -3.942 1.00 0.00 H new ATOM 0 HG11 VAL A 78 1.091 -5.354 -5.095 1.00 0.00 H new ATOM 0 HG12 VAL A 78 2.419 -5.914 -6.139 1.00 0.00 H new ATOM 0 HG13 VAL A 78 1.322 -7.095 -5.385 1.00 0.00 H new ATOM 0 HG21 VAL A 78 1.207 -5.649 -2.643 1.00 0.00 H new ATOM 0 HG22 VAL A 78 1.445 -7.406 -2.797 1.00 0.00 H new ATOM 0 HG23 VAL A 78 2.621 -6.425 -1.891 1.00 0.00 H new ATOM 1227 N ALA A 79 5.570 -8.478 -3.055 1.00 0.00 N ATOM 1228 CA ALA A 79 6.528 -8.716 -1.988 1.00 0.00 C ATOM 1229 C ALA A 79 7.900 -9.012 -2.597 1.00 0.00 C ATOM 1230 O ALA A 79 8.422 -10.116 -2.454 1.00 0.00 O ATOM 1231 CB ALA A 79 6.028 -9.855 -1.097 1.00 0.00 C ATOM 0 H ALA A 79 5.585 -9.171 -3.804 1.00 0.00 H new ATOM 0 HA ALA A 79 6.630 -7.831 -1.360 1.00 0.00 H new ATOM 0 HB1 ALA A 79 6.747 -10.033 -0.297 1.00 0.00 H new ATOM 0 HB2 ALA A 79 5.065 -9.583 -0.666 1.00 0.00 H new ATOM 0 HB3 ALA A 79 5.916 -10.761 -1.693 1.00 0.00 H new ATOM 1237 N SER A 80 8.446 -8.005 -3.264 1.00 0.00 N ATOM 1238 CA SER A 80 9.747 -8.143 -3.895 1.00 0.00 C ATOM 1239 C SER A 80 10.269 -6.771 -4.324 1.00 0.00 C ATOM 1240 O SER A 80 11.413 -6.420 -4.037 1.00 0.00 O ATOM 1241 CB SER A 80 9.678 -9.085 -5.099 1.00 0.00 C ATOM 1242 OG SER A 80 10.343 -10.320 -4.849 1.00 0.00 O ATOM 0 H SER A 80 8.010 -7.090 -3.381 1.00 0.00 H new ATOM 0 HA SER A 80 10.435 -8.575 -3.169 1.00 0.00 H new ATOM 0 HB2 SER A 80 8.635 -9.279 -5.348 1.00 0.00 H new ATOM 0 HB3 SER A 80 10.128 -8.600 -5.965 1.00 0.00 H new ATOM 0 HG SER A 80 10.000 -10.714 -4.020 1.00 0.00 H new ATOM 1248 N GLN A 81 9.406 -6.031 -5.005 1.00 0.00 N ATOM 1249 CA GLN A 81 9.765 -4.704 -5.476 1.00 0.00 C ATOM 1250 C GLN A 81 9.113 -3.634 -4.599 1.00 0.00 C ATOM 1251 O GLN A 81 8.426 -3.955 -3.630 1.00 0.00 O ATOM 1252 CB GLN A 81 9.377 -4.521 -6.945 1.00 0.00 C ATOM 1253 CG GLN A 81 10.312 -5.311 -7.862 1.00 0.00 C ATOM 1254 CD GLN A 81 11.726 -4.727 -7.839 1.00 0.00 C ATOM 1255 OE1 GLN A 81 11.971 -3.648 -7.325 1.00 0.00 O ATOM 1256 NE2 GLN A 81 12.639 -5.497 -8.424 1.00 0.00 N ATOM 0 H GLN A 81 8.459 -6.326 -5.242 1.00 0.00 H new ATOM 0 HA GLN A 81 10.847 -4.594 -5.403 1.00 0.00 H new ATOM 0 HB2 GLN A 81 8.349 -4.850 -7.097 1.00 0.00 H new ATOM 0 HB3 GLN A 81 9.415 -3.463 -7.206 1.00 0.00 H new ATOM 0 HG2 GLN A 81 10.340 -6.354 -7.547 1.00 0.00 H new ATOM 0 HG3 GLN A 81 9.925 -5.296 -8.881 1.00 0.00 H new ATOM 0 HE21 GLN A 81 12.366 -6.390 -8.835 1.00 0.00 H new ATOM 0 HE22 GLN A 81 13.613 -5.195 -8.462 1.00 0.00 H new ATOM 1265 N THR A 82 9.352 -2.385 -4.969 1.00 0.00 N ATOM 1266 CA THR A 82 8.797 -1.265 -4.227 1.00 0.00 C ATOM 1267 C THR A 82 7.563 -0.711 -4.943 1.00 0.00 C ATOM 1268 O THR A 82 7.636 -0.334 -6.111 1.00 0.00 O ATOM 1269 CB THR A 82 9.905 -0.228 -4.036 1.00 0.00 C ATOM 1270 OG1 THR A 82 10.898 -0.916 -3.280 1.00 0.00 O ATOM 1271 CG2 THR A 82 9.477 0.925 -3.126 1.00 0.00 C ATOM 0 H THR A 82 9.923 -2.123 -5.773 1.00 0.00 H new ATOM 0 HA THR A 82 8.451 -1.576 -3.241 1.00 0.00 H new ATOM 0 HB THR A 82 10.203 0.167 -5.007 1.00 0.00 H new ATOM 0 HG1 THR A 82 11.655 -0.317 -3.112 1.00 0.00 H new ATOM 0 HG21 THR A 82 10.300 1.633 -3.024 1.00 0.00 H new ATOM 0 HG22 THR A 82 8.615 1.431 -3.561 1.00 0.00 H new ATOM 0 HG23 THR A 82 9.211 0.534 -2.144 1.00 0.00 H new ATOM 1279 N LEU A 83 6.459 -0.680 -4.211 1.00 0.00 N ATOM 1280 CA LEU A 83 5.211 -0.178 -4.762 1.00 0.00 C ATOM 1281 C LEU A 83 5.191 1.348 -4.660 1.00 0.00 C ATOM 1282 O LEU A 83 6.048 1.942 -4.008 1.00 0.00 O ATOM 1283 CB LEU A 83 4.017 -0.855 -4.086 1.00 0.00 C ATOM 1284 CG LEU A 83 3.905 -2.369 -4.282 1.00 0.00 C ATOM 1285 CD1 LEU A 83 2.820 -2.960 -3.380 1.00 0.00 C ATOM 1286 CD2 LEU A 83 3.678 -2.716 -5.754 1.00 0.00 C ATOM 0 H LEU A 83 6.402 -0.994 -3.242 1.00 0.00 H new ATOM 0 HA LEU A 83 5.133 -0.428 -5.820 1.00 0.00 H new ATOM 0 HB2 LEU A 83 4.066 -0.650 -3.017 1.00 0.00 H new ATOM 0 HB3 LEU A 83 3.103 -0.392 -4.458 1.00 0.00 H new ATOM 0 HG LEU A 83 4.851 -2.822 -3.987 1.00 0.00 H new ATOM 0 HD11 LEU A 83 2.761 -4.037 -3.539 1.00 0.00 H new ATOM 0 HD12 LEU A 83 3.065 -2.760 -2.337 1.00 0.00 H new ATOM 0 HD13 LEU A 83 1.859 -2.505 -3.620 1.00 0.00 H new ATOM 0 HD21 LEU A 83 3.602 -3.798 -5.865 1.00 0.00 H new ATOM 0 HD22 LEU A 83 2.755 -2.250 -6.100 1.00 0.00 H new ATOM 0 HD23 LEU A 83 4.515 -2.348 -6.348 1.00 0.00 H new ATOM 1298 N VAL A 84 4.202 1.940 -5.314 1.00 0.00 N ATOM 1299 CA VAL A 84 4.059 3.386 -5.305 1.00 0.00 C ATOM 1300 C VAL A 84 2.643 3.751 -4.855 1.00 0.00 C ATOM 1301 O VAL A 84 1.667 3.186 -5.346 1.00 0.00 O ATOM 1302 CB VAL A 84 4.416 3.956 -6.680 1.00 0.00 C ATOM 1303 CG1 VAL A 84 4.404 5.486 -6.659 1.00 0.00 C ATOM 1304 CG2 VAL A 84 5.768 3.424 -7.159 1.00 0.00 C ATOM 0 H VAL A 84 3.492 1.444 -5.853 1.00 0.00 H new ATOM 0 HA VAL A 84 4.752 3.834 -4.593 1.00 0.00 H new ATOM 0 HB VAL A 84 3.656 3.625 -7.388 1.00 0.00 H new ATOM 0 HG11 VAL A 84 4.661 5.865 -7.648 1.00 0.00 H new ATOM 0 HG12 VAL A 84 3.410 5.838 -6.382 1.00 0.00 H new ATOM 0 HG13 VAL A 84 5.132 5.846 -5.932 1.00 0.00 H new ATOM 0 HG21 VAL A 84 5.998 3.844 -8.138 1.00 0.00 H new ATOM 0 HG22 VAL A 84 6.544 3.711 -6.449 1.00 0.00 H new ATOM 0 HG23 VAL A 84 5.726 2.337 -7.231 1.00 0.00 H new ATOM 1314 N LEU A 85 2.576 4.694 -3.927 1.00 0.00 N ATOM 1315 CA LEU A 85 1.296 5.142 -3.406 1.00 0.00 C ATOM 1316 C LEU A 85 1.029 6.572 -3.880 1.00 0.00 C ATOM 1317 O LEU A 85 1.858 7.459 -3.686 1.00 0.00 O ATOM 1318 CB LEU A 85 1.250 4.979 -1.885 1.00 0.00 C ATOM 1319 CG LEU A 85 -0.141 4.804 -1.271 1.00 0.00 C ATOM 1320 CD1 LEU A 85 -0.616 3.355 -1.393 1.00 0.00 C ATOM 1321 CD2 LEU A 85 -0.166 5.296 0.178 1.00 0.00 C ATOM 0 H LEU A 85 3.388 5.160 -3.522 1.00 0.00 H new ATOM 0 HA LEU A 85 0.488 4.522 -3.794 1.00 0.00 H new ATOM 0 HB2 LEU A 85 1.857 4.115 -1.614 1.00 0.00 H new ATOM 0 HB3 LEU A 85 1.718 5.853 -1.431 1.00 0.00 H new ATOM 0 HG LEU A 85 -0.843 5.421 -1.833 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -1.607 3.258 -0.949 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -0.661 3.074 -2.445 1.00 0.00 H new ATOM 0 HD13 LEU A 85 0.081 2.699 -0.872 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -1.166 5.161 0.591 1.00 0.00 H new ATOM 0 HD22 LEU A 85 0.551 4.725 0.768 1.00 0.00 H new ATOM 0 HD23 LEU A 85 0.099 6.353 0.208 1.00 0.00 H new ATOM 1333 N ASP A 86 -0.133 6.751 -4.492 1.00 0.00 N ATOM 1334 CA ASP A 86 -0.519 8.058 -4.995 1.00 0.00 C ATOM 1335 C ASP A 86 -1.692 8.591 -4.169 1.00 0.00 C ATOM 1336 O ASP A 86 -2.835 8.571 -4.623 1.00 0.00 O ATOM 1337 CB ASP A 86 -0.969 7.975 -6.456 1.00 0.00 C ATOM 1338 CG ASP A 86 -0.756 9.252 -7.271 1.00 0.00 C ATOM 1339 OD1 ASP A 86 -1.194 10.316 -6.783 1.00 0.00 O ATOM 1340 OD2 ASP A 86 -0.161 9.135 -8.364 1.00 0.00 O ATOM 0 H ASP A 86 -0.819 6.013 -4.651 1.00 0.00 H new ATOM 0 HA ASP A 86 0.346 8.717 -4.921 1.00 0.00 H new ATOM 0 HB2 ASP A 86 -0.432 7.159 -6.940 1.00 0.00 H new ATOM 0 HB3 ASP A 86 -2.028 7.719 -6.480 1.00 0.00 H new ATOM 1345 N THR A 87 -1.367 9.055 -2.971 1.00 0.00 N ATOM 1346 CA THR A 87 -2.379 9.593 -2.078 1.00 0.00 C ATOM 1347 C THR A 87 -3.229 10.638 -2.802 1.00 0.00 C ATOM 1348 O THR A 87 -2.792 11.221 -3.794 1.00 0.00 O ATOM 1349 CB THR A 87 -1.671 10.139 -0.836 1.00 0.00 C ATOM 1350 OG1 THR A 87 -0.784 11.129 -1.350 1.00 0.00 O ATOM 1351 CG2 THR A 87 -0.745 9.108 -0.189 1.00 0.00 C ATOM 0 H THR A 87 -0.418 9.069 -2.598 1.00 0.00 H new ATOM 0 HA THR A 87 -3.076 8.819 -1.758 1.00 0.00 H new ATOM 0 HB THR A 87 -2.414 10.466 -0.108 1.00 0.00 H new ATOM 0 HG1 THR A 87 -0.285 11.536 -0.611 1.00 0.00 H new ATOM 0 HG21 THR A 87 -0.268 9.547 0.687 1.00 0.00 H new ATOM 0 HG22 THR A 87 -1.325 8.236 0.112 1.00 0.00 H new ATOM 0 HG23 THR A 87 0.019 8.806 -0.905 1.00 0.00 H new ATOM 1359 N PRO A 88 -4.460 10.851 -2.265 1.00 0.00 N ATOM 1360 CA PRO A 88 -5.376 11.816 -2.850 1.00 0.00 C ATOM 1361 C PRO A 88 -4.947 13.247 -2.520 1.00 0.00 C ATOM 1362 O PRO A 88 -4.143 13.465 -1.615 1.00 0.00 O ATOM 1363 CB PRO A 88 -6.740 11.458 -2.282 1.00 0.00 C ATOM 1364 CG PRO A 88 -6.469 10.609 -1.051 1.00 0.00 C ATOM 1365 CD PRO A 88 -5.012 10.179 -1.092 1.00 0.00 C ATOM 0 HA PRO A 88 -5.391 11.777 -3.939 1.00 0.00 H new ATOM 0 HB2 PRO A 88 -7.302 12.355 -2.022 1.00 0.00 H new ATOM 0 HB3 PRO A 88 -7.335 10.909 -3.012 1.00 0.00 H new ATOM 0 HG2 PRO A 88 -6.674 11.177 -0.143 1.00 0.00 H new ATOM 0 HG3 PRO A 88 -7.124 9.738 -1.037 1.00 0.00 H new ATOM 0 HD2 PRO A 88 -4.487 10.473 -0.183 1.00 0.00 H new ATOM 0 HD3 PRO A 88 -4.921 9.096 -1.177 1.00 0.00 H new