USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 497 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 52 ASN : amide:sc= -0.087 K(o=0.16,f=-2.4) USER MOD Set 1.2: A 56 TYR OH : rot 80:sc= 0.25 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 26 GLN : amide:sc= 0.467 K(o=0.47,f=-3.3!) USER MOD Single : A 29 THR OG1 : rot 60:sc= 1.25 USER MOD Single : A 33 SER OG : rot 180:sc= -0.257 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= -0.177 K(o=-0.18,f=-0.8) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 CYS SG : rot -32:sc= -0.775 USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN :FLIP amide:sc= 0 F(o=-0.79,f=0) USER MOD Single : A 58 MET CE :methyl -167:sc= -1.7 (180deg=-2.2!) USER MOD Single : A 59 LYS NZ :NH3+ -166:sc= -0.0361 (180deg=-0.268) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ -126:sc= 0.728 (180deg=-0.909) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 67 THR OG1 : rot 130:sc= 0.0102 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 73 CYS SG : rot 180:sc= -0.755 USER MOD ----------------------------------------------------------------- ATOM 248 N GLU A 17 -4.168 -11.312 -3.362 1.00 0.00 N ATOM 249 CA GLU A 17 -2.931 -10.536 -3.573 1.00 0.00 C ATOM 250 C GLU A 17 -3.139 -9.497 -4.683 1.00 0.00 C ATOM 251 O GLU A 17 -2.853 -8.324 -4.480 1.00 0.00 O ATOM 252 CB GLU A 17 -1.742 -11.476 -3.946 1.00 0.00 C ATOM 253 CG GLU A 17 -0.419 -10.741 -4.264 1.00 0.00 C ATOM 254 CD GLU A 17 0.684 -11.687 -4.739 1.00 0.00 C ATOM 255 OE1 GLU A 17 1.435 -12.224 -3.897 1.00 0.00 O ATOM 256 OE2 GLU A 17 0.776 -11.943 -5.959 1.00 0.00 O ATOM 0 HA GLU A 17 -2.690 -10.023 -2.642 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.570 -12.168 -3.121 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.027 -12.076 -4.811 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.602 -9.989 -5.031 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.079 -10.212 -3.374 1.00 0.00 H new ATOM 263 N GLY A 18 -3.660 -9.954 -5.843 1.00 0.00 N ATOM 264 CA GLY A 18 -3.946 -9.076 -6.978 1.00 0.00 C ATOM 265 C GLY A 18 -4.841 -7.890 -6.645 1.00 0.00 C ATOM 266 O GLY A 18 -4.564 -6.775 -7.073 1.00 0.00 O ATOM 0 H GLY A 18 -3.889 -10.934 -6.009 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.004 -8.703 -7.380 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.419 -9.663 -7.766 1.00 0.00 H new ATOM 270 N HIS A 19 -5.880 -8.135 -5.822 1.00 0.00 N ATOM 271 CA HIS A 19 -6.828 -7.080 -5.406 1.00 0.00 C ATOM 272 C HIS A 19 -6.192 -6.160 -4.338 1.00 0.00 C ATOM 273 O HIS A 19 -6.378 -4.943 -4.371 1.00 0.00 O ATOM 274 CB HIS A 19 -8.143 -7.710 -4.874 1.00 0.00 C ATOM 275 CG HIS A 19 -9.175 -6.701 -4.424 1.00 0.00 C ATOM 276 ND1 HIS A 19 -10.064 -6.108 -5.287 1.00 0.00 N ATOM 277 CD2 HIS A 19 -9.428 -6.155 -3.207 1.00 0.00 C ATOM 278 CE1 HIS A 19 -10.814 -5.248 -4.630 1.00 0.00 C ATOM 279 NE2 HIS A 19 -10.448 -5.258 -3.369 1.00 0.00 N ATOM 0 H HIS A 19 -6.085 -9.055 -5.432 1.00 0.00 H new ATOM 0 HA HIS A 19 -7.066 -6.471 -6.278 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -8.577 -8.333 -5.656 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -7.905 -8.368 -4.038 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -8.919 -6.386 -2.283 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -11.597 -4.638 -5.056 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -10.858 -4.688 -2.629 1.00 0.00 H new ATOM 288 N LEU A 20 -5.441 -6.782 -3.408 1.00 0.00 N ATOM 289 CA LEU A 20 -4.759 -6.106 -2.283 1.00 0.00 C ATOM 290 C LEU A 20 -3.752 -5.061 -2.822 1.00 0.00 C ATOM 291 O LEU A 20 -3.799 -3.881 -2.451 1.00 0.00 O ATOM 292 CB LEU A 20 -4.043 -7.192 -1.399 1.00 0.00 C ATOM 293 CG LEU A 20 -3.703 -6.838 0.091 1.00 0.00 C ATOM 294 CD1 LEU A 20 -2.558 -5.814 0.218 1.00 0.00 C ATOM 295 CD2 LEU A 20 -4.969 -6.367 0.843 1.00 0.00 C ATOM 0 H LEU A 20 -5.287 -7.790 -3.417 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.485 -5.574 -1.668 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.672 -8.082 -1.393 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.112 -7.463 -1.896 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.342 -7.753 0.560 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.368 -5.609 1.272 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.656 -6.218 -0.241 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.839 -4.890 -0.287 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.711 -6.127 1.874 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.374 -5.481 0.354 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.716 -7.161 0.831 1.00 0.00 H new ATOM 307 N GLU A 21 -2.879 -5.543 -3.724 1.00 0.00 N ATOM 308 CA GLU A 21 -1.846 -4.750 -4.404 1.00 0.00 C ATOM 309 C GLU A 21 -2.490 -3.645 -5.258 1.00 0.00 C ATOM 310 O GLU A 21 -2.076 -2.481 -5.204 1.00 0.00 O ATOM 311 CB GLU A 21 -0.969 -5.690 -5.284 1.00 0.00 C ATOM 312 CG GLU A 21 0.070 -4.966 -6.149 1.00 0.00 C ATOM 313 CD GLU A 21 0.913 -5.923 -6.987 1.00 0.00 C ATOM 314 OE1 GLU A 21 1.858 -6.530 -6.448 1.00 0.00 O ATOM 315 OE2 GLU A 21 0.642 -6.076 -8.195 1.00 0.00 O ATOM 0 H GLU A 21 -2.875 -6.523 -4.006 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.212 -4.269 -3.659 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.453 -6.397 -4.635 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.622 -6.272 -5.934 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.439 -4.264 -6.810 1.00 0.00 H new ATOM 0 HG3 GLU A 21 0.726 -4.379 -5.506 1.00 0.00 H new ATOM 322 N GLN A 22 -3.554 -4.033 -6.003 1.00 0.00 N ATOM 323 CA GLN A 22 -4.318 -3.122 -6.875 1.00 0.00 C ATOM 324 C GLN A 22 -4.862 -1.939 -6.065 1.00 0.00 C ATOM 325 O GLN A 22 -4.724 -0.794 -6.475 1.00 0.00 O ATOM 326 CB GLN A 22 -5.477 -3.880 -7.575 1.00 0.00 C ATOM 327 CG GLN A 22 -6.458 -2.990 -8.367 1.00 0.00 C ATOM 328 CD GLN A 22 -7.531 -3.764 -9.138 1.00 0.00 C ATOM 329 OE1 GLN A 22 -7.916 -4.872 -8.758 1.00 0.00 O ATOM 330 NE2 GLN A 22 -8.026 -3.195 -10.225 1.00 0.00 N ATOM 0 H GLN A 22 -3.903 -4.991 -6.012 1.00 0.00 H new ATOM 0 HA GLN A 22 -3.647 -2.737 -7.643 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.050 -4.617 -8.255 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -6.039 -4.430 -6.820 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -6.948 -2.305 -7.675 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -5.890 -2.381 -9.070 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -7.691 -2.277 -10.518 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -8.743 -3.674 -10.770 1.00 0.00 H new ATOM 339 N ARG A 23 -5.426 -2.242 -4.879 1.00 0.00 N ATOM 340 CA ARG A 23 -6.019 -1.238 -3.989 1.00 0.00 C ATOM 341 C ARG A 23 -4.975 -0.273 -3.424 1.00 0.00 C ATOM 342 O ARG A 23 -5.184 0.935 -3.479 1.00 0.00 O ATOM 343 CB ARG A 23 -6.812 -1.929 -2.837 1.00 0.00 C ATOM 344 CG ARG A 23 -8.246 -2.365 -3.217 1.00 0.00 C ATOM 345 CD ARG A 23 -9.244 -1.185 -3.245 1.00 0.00 C ATOM 346 NE ARG A 23 -8.901 -0.142 -4.252 1.00 0.00 N ATOM 347 CZ ARG A 23 -8.941 1.188 -4.042 1.00 0.00 C ATOM 348 NH1 ARG A 23 -9.316 1.678 -2.876 1.00 0.00 N ATOM 349 NH2 ARG A 23 -8.593 2.025 -5.013 1.00 0.00 N ATOM 0 H ARG A 23 -5.481 -3.193 -4.515 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.710 -0.645 -4.588 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.255 -2.805 -2.505 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.866 -1.246 -1.990 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.228 -2.843 -4.197 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.594 -3.112 -2.504 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.242 -1.568 -3.456 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.281 -0.727 -2.257 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.612 -0.461 -5.177 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.580 1.047 -2.119 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.341 2.687 -2.731 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.295 1.661 -5.918 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.623 3.032 -4.854 1.00 0.00 H new ATOM 363 N ILE A 24 -3.851 -0.813 -2.911 1.00 0.00 N ATOM 364 CA ILE A 24 -2.793 0.007 -2.303 1.00 0.00 C ATOM 365 C ILE A 24 -2.223 0.993 -3.342 1.00 0.00 C ATOM 366 O ILE A 24 -2.211 2.201 -3.094 1.00 0.00 O ATOM 367 CB ILE A 24 -1.633 -0.857 -1.676 1.00 0.00 C ATOM 368 CG1 ILE A 24 -2.174 -1.729 -0.493 1.00 0.00 C ATOM 369 CG2 ILE A 24 -0.451 0.042 -1.206 1.00 0.00 C ATOM 370 CD1 ILE A 24 -1.118 -2.563 0.214 1.00 0.00 C ATOM 0 H ILE A 24 -3.656 -1.814 -2.908 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.251 0.561 -1.484 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.254 -1.524 -2.450 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.649 -1.073 0.237 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.948 -2.395 -0.874 1.00 0.00 H new ATOM 0 HG21 ILE A 24 0.333 -0.582 -0.778 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -0.052 0.593 -2.058 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -0.806 0.745 -0.453 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -1.583 -3.133 1.018 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.658 -3.248 -0.498 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -0.354 -1.906 0.630 1.00 0.00 H new ATOM 382 N LEU A 25 -1.837 0.476 -4.528 1.00 0.00 N ATOM 383 CA LEU A 25 -1.227 1.284 -5.598 1.00 0.00 C ATOM 384 C LEU A 25 -2.198 2.340 -6.138 1.00 0.00 C ATOM 385 O LEU A 25 -1.790 3.464 -6.417 1.00 0.00 O ATOM 386 CB LEU A 25 -0.751 0.369 -6.764 1.00 0.00 C ATOM 387 CG LEU A 25 0.350 -0.670 -6.393 1.00 0.00 C ATOM 388 CD1 LEU A 25 0.739 -1.528 -7.619 1.00 0.00 C ATOM 389 CD2 LEU A 25 1.573 0.029 -5.767 1.00 0.00 C ATOM 0 H LEU A 25 -1.940 -0.510 -4.767 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.370 1.801 -5.165 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.614 -0.167 -7.158 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.374 1.001 -7.568 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.056 -1.348 -5.643 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.509 -2.244 -7.332 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.138 -2.064 -7.981 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.121 -0.882 -8.409 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.329 -0.715 -5.516 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.989 0.742 -6.479 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.268 0.555 -4.863 1.00 0.00 H new ATOM 401 N GLN A 26 -3.486 1.962 -6.251 1.00 0.00 N ATOM 402 CA GLN A 26 -4.530 2.832 -6.820 1.00 0.00 C ATOM 403 C GLN A 26 -4.857 3.984 -5.852 1.00 0.00 C ATOM 404 O GLN A 26 -5.018 5.122 -6.289 1.00 0.00 O ATOM 405 CB GLN A 26 -5.795 2.003 -7.158 1.00 0.00 C ATOM 406 CG GLN A 26 -6.868 2.732 -7.991 1.00 0.00 C ATOM 407 CD GLN A 26 -8.040 1.826 -8.388 1.00 0.00 C ATOM 408 OE1 GLN A 26 -8.371 0.867 -7.693 1.00 0.00 O ATOM 409 NE2 GLN A 26 -8.698 2.128 -9.488 1.00 0.00 N ATOM 0 H GLN A 26 -3.829 1.049 -5.952 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.158 3.271 -7.746 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.487 1.108 -7.699 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.249 1.671 -6.225 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.249 3.579 -7.421 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.407 3.136 -8.892 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.409 2.927 -10.052 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -9.497 1.563 -9.776 1.00 0.00 H new ATOM 418 N VAL A 27 -4.910 3.678 -4.530 1.00 0.00 N ATOM 419 CA VAL A 27 -5.088 4.699 -3.467 1.00 0.00 C ATOM 420 C VAL A 27 -3.906 5.687 -3.481 1.00 0.00 C ATOM 421 O VAL A 27 -4.097 6.899 -3.330 1.00 0.00 O ATOM 422 CB VAL A 27 -5.236 4.044 -2.026 1.00 0.00 C ATOM 423 CG1 VAL A 27 -5.174 5.101 -0.887 1.00 0.00 C ATOM 424 CG2 VAL A 27 -6.547 3.225 -1.924 1.00 0.00 C ATOM 0 H VAL A 27 -4.831 2.725 -4.174 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.014 5.234 -3.678 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.386 3.373 -1.897 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.280 4.604 0.077 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.216 5.620 -0.924 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.982 5.821 -1.014 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -6.626 2.787 -0.929 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.400 3.880 -2.100 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -6.539 2.431 -2.671 1.00 0.00 H new ATOM 434 N LEU A 28 -2.699 5.145 -3.713 1.00 0.00 N ATOM 435 CA LEU A 28 -1.457 5.933 -3.756 1.00 0.00 C ATOM 436 C LEU A 28 -1.375 6.791 -5.032 1.00 0.00 C ATOM 437 O LEU A 28 -0.737 7.843 -5.018 1.00 0.00 O ATOM 438 CB LEU A 28 -0.221 5.006 -3.637 1.00 0.00 C ATOM 439 CG LEU A 28 -0.044 4.284 -2.262 1.00 0.00 C ATOM 440 CD1 LEU A 28 1.167 3.330 -2.295 1.00 0.00 C ATOM 441 CD2 LEU A 28 0.056 5.296 -1.095 1.00 0.00 C ATOM 0 H LEU A 28 -2.557 4.148 -3.876 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.465 6.613 -2.904 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.281 4.249 -4.419 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.673 5.597 -3.834 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.935 3.683 -2.084 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.270 2.839 -1.327 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.017 2.578 -3.069 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.072 3.898 -2.512 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.178 4.757 -0.156 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.914 5.950 -1.253 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.854 5.895 -1.054 1.00 0.00 H new ATOM 453 N THR A 29 -2.007 6.322 -6.133 1.00 0.00 N ATOM 454 CA THR A 29 -2.078 7.057 -7.406 1.00 0.00 C ATOM 455 C THR A 29 -3.092 8.214 -7.331 1.00 0.00 C ATOM 456 O THR A 29 -2.798 9.334 -7.779 1.00 0.00 O ATOM 457 CB THR A 29 -2.459 6.087 -8.580 1.00 0.00 C ATOM 458 OG1 THR A 29 -1.500 5.020 -8.652 1.00 0.00 O ATOM 459 CG2 THR A 29 -2.509 6.797 -9.947 1.00 0.00 C ATOM 0 H THR A 29 -2.482 5.420 -6.158 1.00 0.00 H new ATOM 0 HA THR A 29 -1.092 7.480 -7.598 1.00 0.00 H new ATOM 0 HB THR A 29 -3.457 5.705 -8.365 1.00 0.00 H new ATOM 0 HG1 THR A 29 -1.496 4.526 -7.806 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.777 6.078 -10.721 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.254 7.592 -9.917 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.531 7.224 -10.171 1.00 0.00 H new ATOM 467 N GLU A 30 -4.276 7.942 -6.745 1.00 0.00 N ATOM 468 CA GLU A 30 -5.367 8.927 -6.618 1.00 0.00 C ATOM 469 C GLU A 30 -4.984 10.016 -5.605 1.00 0.00 C ATOM 470 O GLU A 30 -5.308 11.186 -5.797 1.00 0.00 O ATOM 471 CB GLU A 30 -6.686 8.222 -6.193 1.00 0.00 C ATOM 472 CG GLU A 30 -7.224 7.202 -7.219 1.00 0.00 C ATOM 473 CD GLU A 30 -8.435 6.404 -6.703 1.00 0.00 C ATOM 474 OE1 GLU A 30 -9.577 6.885 -6.849 1.00 0.00 O ATOM 475 OE2 GLU A 30 -8.253 5.304 -6.128 1.00 0.00 O ATOM 0 H GLU A 30 -4.502 7.031 -6.346 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.528 9.399 -7.587 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.521 7.712 -5.244 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.449 8.981 -6.019 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -7.506 7.728 -8.131 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.426 6.508 -7.485 1.00 0.00 H new ATOM 482 N ALA A 31 -4.287 9.611 -4.531 1.00 0.00 N ATOM 483 CA ALA A 31 -3.711 10.546 -3.551 1.00 0.00 C ATOM 484 C ALA A 31 -2.525 11.282 -4.176 1.00 0.00 C ATOM 485 O ALA A 31 -2.358 12.490 -3.979 1.00 0.00 O ATOM 486 CB ALA A 31 -3.272 9.793 -2.285 1.00 0.00 C ATOM 0 H ALA A 31 -4.107 8.630 -4.318 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.470 11.275 -3.267 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -2.848 10.499 -1.570 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -4.135 9.298 -1.838 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -2.521 9.047 -2.547 1.00 0.00 H new ATOM 492 N GLY A 32 -1.724 10.528 -4.960 1.00 0.00 N ATOM 493 CA GLY A 32 -0.486 11.027 -5.573 1.00 0.00 C ATOM 494 C GLY A 32 0.517 11.536 -4.545 1.00 0.00 C ATOM 495 O GLY A 32 1.303 12.441 -4.824 1.00 0.00 O ATOM 0 H GLY A 32 -1.924 9.553 -5.183 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.028 10.229 -6.157 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.728 11.832 -6.267 1.00 0.00 H new ATOM 499 N SER A 33 0.487 10.912 -3.360 1.00 0.00 N ATOM 500 CA SER A 33 1.155 11.414 -2.151 1.00 0.00 C ATOM 501 C SER A 33 1.330 10.251 -1.151 1.00 0.00 C ATOM 502 O SER A 33 0.520 9.312 -1.160 1.00 0.00 O ATOM 503 CB SER A 33 0.287 12.558 -1.535 1.00 0.00 C ATOM 504 OG SER A 33 0.883 13.133 -0.379 1.00 0.00 O ATOM 0 H SER A 33 -0.008 10.033 -3.212 1.00 0.00 H new ATOM 0 HA SER A 33 2.140 11.813 -2.392 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.131 13.335 -2.284 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.696 12.164 -1.275 1.00 0.00 H new ATOM 0 HG SER A 33 0.304 13.844 -0.032 1.00 0.00 H new ATOM 510 N PRO A 34 2.411 10.273 -0.300 1.00 0.00 N ATOM 511 CA PRO A 34 2.644 9.237 0.737 1.00 0.00 C ATOM 512 C PRO A 34 1.500 9.162 1.773 1.00 0.00 C ATOM 513 O PRO A 34 1.275 10.100 2.543 1.00 0.00 O ATOM 514 CB PRO A 34 3.990 9.667 1.389 1.00 0.00 C ATOM 515 CG PRO A 34 4.146 11.118 1.056 1.00 0.00 C ATOM 516 CD PRO A 34 3.514 11.285 -0.304 1.00 0.00 C ATOM 0 HA PRO A 34 2.679 8.233 0.313 1.00 0.00 H new ATOM 0 HB2 PRO A 34 3.972 9.511 2.468 1.00 0.00 H new ATOM 0 HB3 PRO A 34 4.822 9.082 0.996 1.00 0.00 H new ATOM 0 HG2 PRO A 34 3.654 11.747 1.798 1.00 0.00 H new ATOM 0 HG3 PRO A 34 5.197 11.407 1.039 1.00 0.00 H new ATOM 0 HD2 PRO A 34 3.132 12.296 -0.448 1.00 0.00 H new ATOM 0 HD3 PRO A 34 4.229 11.097 -1.105 1.00 0.00 H new ATOM 524 N VAL A 35 0.782 8.031 1.757 1.00 0.00 N ATOM 525 CA VAL A 35 -0.335 7.739 2.662 1.00 0.00 C ATOM 526 C VAL A 35 0.166 6.771 3.747 1.00 0.00 C ATOM 527 O VAL A 35 0.922 5.845 3.446 1.00 0.00 O ATOM 528 CB VAL A 35 -1.535 7.092 1.861 1.00 0.00 C ATOM 529 CG1 VAL A 35 -2.715 6.739 2.787 1.00 0.00 C ATOM 530 CG2 VAL A 35 -1.993 8.022 0.710 1.00 0.00 C ATOM 0 H VAL A 35 0.968 7.276 1.097 1.00 0.00 H new ATOM 0 HA VAL A 35 -0.695 8.660 3.121 1.00 0.00 H new ATOM 0 HB VAL A 35 -1.174 6.160 1.426 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -3.519 6.297 2.199 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -2.384 6.027 3.543 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -3.078 7.644 3.275 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -2.819 7.556 0.173 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.320 8.977 1.122 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -1.162 8.188 0.024 1.00 0.00 H new ATOM 540 N LYS A 36 -0.249 7.005 5.008 1.00 0.00 N ATOM 541 CA LYS A 36 0.137 6.167 6.156 1.00 0.00 C ATOM 542 C LYS A 36 -0.472 4.764 6.029 1.00 0.00 C ATOM 543 O LYS A 36 -1.560 4.606 5.462 1.00 0.00 O ATOM 544 CB LYS A 36 -0.325 6.838 7.475 1.00 0.00 C ATOM 545 CG LYS A 36 0.339 8.201 7.761 1.00 0.00 C ATOM 546 CD LYS A 36 -0.219 8.879 9.034 1.00 0.00 C ATOM 547 CE LYS A 36 0.413 10.257 9.289 1.00 0.00 C ATOM 548 NZ LYS A 36 -0.053 10.849 10.565 1.00 0.00 N ATOM 0 H LYS A 36 -0.862 7.782 5.257 1.00 0.00 H new ATOM 0 HA LYS A 36 1.222 6.068 6.169 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -1.406 6.974 7.440 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -0.115 6.163 8.305 1.00 0.00 H new ATOM 0 HG2 LYS A 36 1.414 8.061 7.870 1.00 0.00 H new ATOM 0 HG3 LYS A 36 0.188 8.861 6.907 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -1.299 8.990 8.940 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -0.038 8.235 9.894 1.00 0.00 H new ATOM 0 HE2 LYS A 36 1.499 10.161 9.308 1.00 0.00 H new ATOM 0 HE3 LYS A 36 0.167 10.928 8.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 0.395 11.777 10.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -1.086 10.964 10.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 0.204 10.221 11.353 1.00 0.00 H new ATOM 562 N LEU A 37 0.251 3.775 6.579 1.00 0.00 N ATOM 563 CA LEU A 37 -0.161 2.361 6.598 1.00 0.00 C ATOM 564 C LEU A 37 -1.503 2.189 7.329 1.00 0.00 C ATOM 565 O LEU A 37 -2.393 1.525 6.814 1.00 0.00 O ATOM 566 CB LEU A 37 0.953 1.504 7.263 1.00 0.00 C ATOM 567 CG LEU A 37 0.599 0.026 7.644 1.00 0.00 C ATOM 568 CD1 LEU A 37 0.125 -0.818 6.430 1.00 0.00 C ATOM 569 CD2 LEU A 37 1.798 -0.634 8.367 1.00 0.00 C ATOM 0 H LEU A 37 1.152 3.937 7.030 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.303 2.019 5.573 1.00 0.00 H new ATOM 0 HB2 LEU A 37 1.808 1.481 6.588 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.276 2.017 8.169 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.251 0.059 8.326 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -0.105 -1.831 6.759 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.768 -0.365 5.998 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.914 -0.851 5.679 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.544 -1.661 8.629 1.00 0.00 H new ATOM 0 HD22 LEU A 37 2.666 -0.631 7.708 1.00 0.00 H new ATOM 0 HD23 LEU A 37 2.029 -0.075 9.274 1.00 0.00 H new ATOM 581 N ALA A 38 -1.611 2.783 8.538 1.00 0.00 N ATOM 582 CA ALA A 38 -2.873 2.882 9.304 1.00 0.00 C ATOM 583 C ALA A 38 -4.058 3.399 8.457 1.00 0.00 C ATOM 584 O ALA A 38 -5.192 2.921 8.613 1.00 0.00 O ATOM 585 CB ALA A 38 -2.674 3.780 10.527 1.00 0.00 C ATOM 0 H ALA A 38 -0.817 3.211 9.014 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.129 1.871 9.619 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -3.608 3.847 11.085 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -1.899 3.357 11.166 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -2.373 4.776 10.202 1.00 0.00 H new ATOM 591 N GLN A 39 -3.797 4.353 7.535 1.00 0.00 N ATOM 592 CA GLN A 39 -4.836 4.900 6.656 1.00 0.00 C ATOM 593 C GLN A 39 -5.148 3.899 5.538 1.00 0.00 C ATOM 594 O GLN A 39 -6.305 3.735 5.166 1.00 0.00 O ATOM 595 CB GLN A 39 -4.408 6.273 6.080 1.00 0.00 C ATOM 596 CG GLN A 39 -5.524 7.023 5.317 1.00 0.00 C ATOM 597 CD GLN A 39 -5.138 8.439 4.889 1.00 0.00 C ATOM 598 OE1 GLN A 39 -4.335 9.099 5.541 1.00 0.00 O ATOM 599 NE2 GLN A 39 -5.681 8.916 3.786 1.00 0.00 N ATOM 0 H GLN A 39 -2.872 4.756 7.386 1.00 0.00 H new ATOM 0 HA GLN A 39 -5.743 5.062 7.239 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -4.058 6.903 6.898 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -3.563 6.124 5.408 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -5.795 6.448 4.432 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -6.411 7.074 5.948 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -6.346 8.350 3.259 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -5.436 9.851 3.460 1.00 0.00 H new ATOM 608 N LEU A 40 -4.109 3.162 5.079 1.00 0.00 N ATOM 609 CA LEU A 40 -4.251 2.115 4.044 1.00 0.00 C ATOM 610 C LEU A 40 -5.112 0.951 4.569 1.00 0.00 C ATOM 611 O LEU A 40 -5.773 0.275 3.777 1.00 0.00 O ATOM 612 CB LEU A 40 -2.864 1.578 3.581 1.00 0.00 C ATOM 613 CG LEU A 40 -1.921 2.594 2.849 1.00 0.00 C ATOM 614 CD1 LEU A 40 -0.535 1.959 2.556 1.00 0.00 C ATOM 615 CD2 LEU A 40 -2.581 3.138 1.551 1.00 0.00 C ATOM 0 H LEU A 40 -3.153 3.277 5.415 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.745 2.569 3.185 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -2.338 1.196 4.456 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -3.032 0.731 2.916 1.00 0.00 H new ATOM 0 HG LEU A 40 -1.761 3.441 3.516 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.098 2.686 2.048 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.066 1.661 3.494 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.663 1.083 1.920 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -1.904 3.840 1.065 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -2.791 2.309 0.875 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -3.512 3.646 1.802 1.00 0.00 H new ATOM 627 N VAL A 41 -5.081 0.720 5.905 1.00 0.00 N ATOM 628 CA VAL A 41 -5.902 -0.305 6.582 1.00 0.00 C ATOM 629 C VAL A 41 -7.397 -0.046 6.368 1.00 0.00 C ATOM 630 O VAL A 41 -8.119 -0.929 5.890 1.00 0.00 O ATOM 631 CB VAL A 41 -5.577 -0.358 8.132 1.00 0.00 C ATOM 632 CG1 VAL A 41 -6.474 -1.366 8.883 1.00 0.00 C ATOM 633 CG2 VAL A 41 -4.081 -0.670 8.375 1.00 0.00 C ATOM 0 H VAL A 41 -4.482 1.244 6.543 1.00 0.00 H new ATOM 0 HA VAL A 41 -5.652 -1.269 6.140 1.00 0.00 H new ATOM 0 HB VAL A 41 -5.795 0.631 8.535 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -6.214 -1.366 9.941 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -7.519 -1.080 8.767 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -6.323 -2.364 8.472 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -3.885 -0.701 9.447 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.834 -1.635 7.933 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.468 0.106 7.916 1.00 0.00 H new ATOM 643 N LYS A 42 -7.837 1.185 6.688 1.00 0.00 N ATOM 644 CA LYS A 42 -9.251 1.558 6.580 1.00 0.00 C ATOM 645 C LYS A 42 -9.678 1.736 5.107 1.00 0.00 C ATOM 646 O LYS A 42 -10.825 1.423 4.762 1.00 0.00 O ATOM 647 CB LYS A 42 -9.585 2.827 7.419 1.00 0.00 C ATOM 648 CG LYS A 42 -8.969 4.148 6.902 1.00 0.00 C ATOM 649 CD LYS A 42 -9.469 5.389 7.674 1.00 0.00 C ATOM 650 CE LYS A 42 -8.905 6.704 7.102 1.00 0.00 C ATOM 651 NZ LYS A 42 -9.386 7.884 7.861 1.00 0.00 N ATOM 0 H LYS A 42 -7.231 1.934 7.023 1.00 0.00 H new ATOM 0 HA LYS A 42 -9.829 0.733 6.997 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -10.668 2.942 7.456 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -9.246 2.664 8.442 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -7.883 4.091 6.980 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -9.207 4.264 5.845 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -10.558 5.419 7.641 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -9.184 5.300 8.722 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -7.816 6.674 7.128 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -9.197 6.801 6.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -8.986 8.750 7.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -10.424 7.926 7.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -9.086 7.804 8.854 1.00 0.00 H new ATOM 665 N GLU A 43 -8.762 2.246 4.243 1.00 0.00 N ATOM 666 CA GLU A 43 -9.032 2.406 2.795 1.00 0.00 C ATOM 667 C GLU A 43 -9.298 1.049 2.144 1.00 0.00 C ATOM 668 O GLU A 43 -10.371 0.823 1.587 1.00 0.00 O ATOM 669 CB GLU A 43 -7.855 3.119 2.061 1.00 0.00 C ATOM 670 CG GLU A 43 -7.583 4.575 2.502 1.00 0.00 C ATOM 671 CD GLU A 43 -8.836 5.467 2.521 1.00 0.00 C ATOM 672 OE1 GLU A 43 -9.280 5.909 1.440 1.00 0.00 O ATOM 673 OE2 GLU A 43 -9.387 5.726 3.619 1.00 0.00 O ATOM 0 H GLU A 43 -7.831 2.552 4.527 1.00 0.00 H new ATOM 0 HA GLU A 43 -9.919 3.032 2.701 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.947 2.535 2.214 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.061 3.114 0.991 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.141 4.566 3.498 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.846 5.016 1.831 1.00 0.00 H new ATOM 680 N CYS A 44 -8.350 0.121 2.292 1.00 0.00 N ATOM 681 CA CYS A 44 -8.408 -1.186 1.623 1.00 0.00 C ATOM 682 C CYS A 44 -9.312 -2.160 2.406 1.00 0.00 C ATOM 683 O CYS A 44 -9.643 -3.232 1.895 1.00 0.00 O ATOM 684 CB CYS A 44 -6.977 -1.762 1.469 1.00 0.00 C ATOM 685 SG CYS A 44 -6.889 -3.274 0.487 1.00 0.00 S ATOM 0 H CYS A 44 -7.523 0.251 2.875 1.00 0.00 H new ATOM 0 HA CYS A 44 -8.840 -1.056 0.631 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -6.341 -1.006 1.009 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -6.569 -1.962 2.460 1.00 0.00 H new ATOM 0 HG CYS A 44 -7.984 -3.957 0.643 1.00 0.00 H new ATOM 691 N GLN A 45 -9.707 -1.766 3.653 1.00 0.00 N ATOM 692 CA GLN A 45 -10.551 -2.576 4.571 1.00 0.00 C ATOM 693 C GLN A 45 -9.911 -3.954 4.834 1.00 0.00 C ATOM 694 O GLN A 45 -10.600 -4.949 5.078 1.00 0.00 O ATOM 695 CB GLN A 45 -12.013 -2.695 4.031 1.00 0.00 C ATOM 696 CG GLN A 45 -12.814 -1.371 4.060 1.00 0.00 C ATOM 697 CD GLN A 45 -14.278 -1.508 3.616 1.00 0.00 C ATOM 698 OE1 GLN A 45 -14.894 -2.563 3.757 1.00 0.00 O ATOM 699 NE2 GLN A 45 -14.861 -0.433 3.125 1.00 0.00 N ATOM 0 H GLN A 45 -9.442 -0.864 4.049 1.00 0.00 H new ATOM 0 HA GLN A 45 -10.608 -2.061 5.530 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -11.980 -3.063 3.006 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -12.546 -3.441 4.621 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -12.790 -0.967 5.072 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -12.318 -0.645 3.416 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -14.330 0.431 3.017 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -15.843 -0.465 2.853 1.00 0.00 H new ATOM 708 N ALA A 46 -8.571 -3.965 4.835 1.00 0.00 N ATOM 709 CA ALA A 46 -7.763 -5.187 4.936 1.00 0.00 C ATOM 710 C ALA A 46 -6.836 -5.112 6.168 1.00 0.00 C ATOM 711 O ALA A 46 -6.451 -4.006 6.574 1.00 0.00 O ATOM 712 CB ALA A 46 -6.950 -5.375 3.643 1.00 0.00 C ATOM 0 H ALA A 46 -8.011 -3.115 4.765 1.00 0.00 H new ATOM 0 HA ALA A 46 -8.420 -6.048 5.062 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -6.351 -6.282 3.719 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -7.630 -5.459 2.795 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -6.293 -4.517 3.498 1.00 0.00 H new ATOM 718 N PRO A 47 -6.495 -6.281 6.802 1.00 0.00 N ATOM 719 CA PRO A 47 -5.587 -6.319 7.971 1.00 0.00 C ATOM 720 C PRO A 47 -4.188 -5.775 7.621 1.00 0.00 C ATOM 721 O PRO A 47 -3.616 -6.145 6.590 1.00 0.00 O ATOM 722 CB PRO A 47 -5.537 -7.829 8.365 1.00 0.00 C ATOM 723 CG PRO A 47 -6.003 -8.569 7.150 1.00 0.00 C ATOM 724 CD PRO A 47 -6.982 -7.646 6.456 1.00 0.00 C ATOM 0 HA PRO A 47 -5.936 -5.689 8.789 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -4.527 -8.129 8.645 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -6.180 -8.034 9.221 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -5.166 -8.814 6.496 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -6.480 -9.510 7.424 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -6.987 -7.807 5.378 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -8.001 -7.808 6.807 1.00 0.00 H new ATOM 732 N LYS A 48 -3.698 -4.858 8.479 1.00 0.00 N ATOM 733 CA LYS A 48 -2.328 -4.305 8.450 1.00 0.00 C ATOM 734 C LYS A 48 -1.244 -5.390 8.237 1.00 0.00 C ATOM 735 O LYS A 48 -0.255 -5.146 7.548 1.00 0.00 O ATOM 736 CB LYS A 48 -2.054 -3.539 9.769 1.00 0.00 C ATOM 737 CG LYS A 48 -0.629 -2.964 9.889 1.00 0.00 C ATOM 738 CD LYS A 48 -0.368 -2.260 11.237 1.00 0.00 C ATOM 739 CE LYS A 48 -1.265 -1.038 11.464 1.00 0.00 C ATOM 740 NZ LYS A 48 -0.953 -0.359 12.748 1.00 0.00 N ATOM 0 H LYS A 48 -4.262 -4.469 9.235 1.00 0.00 H new ATOM 0 HA LYS A 48 -2.270 -3.629 7.597 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -2.770 -2.722 9.856 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -2.233 -4.211 10.609 1.00 0.00 H new ATOM 0 HG2 LYS A 48 0.093 -3.771 9.762 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -0.461 -2.255 9.078 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.523 -2.972 12.047 1.00 0.00 H new ATOM 0 HD3 LYS A 48 0.676 -1.950 11.281 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -1.138 -0.335 10.640 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -2.310 -1.348 11.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -1.579 0.463 12.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.098 -1.022 13.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 0.037 -0.041 12.741 1.00 0.00 H new ATOM 754 N ARG A 49 -1.466 -6.581 8.826 1.00 0.00 N ATOM 755 CA ARG A 49 -0.599 -7.763 8.662 1.00 0.00 C ATOM 756 C ARG A 49 -0.436 -8.148 7.165 1.00 0.00 C ATOM 757 O ARG A 49 0.690 -8.253 6.663 1.00 0.00 O ATOM 758 CB ARG A 49 -1.185 -8.966 9.448 1.00 0.00 C ATOM 759 CG ARG A 49 -0.324 -10.246 9.365 1.00 0.00 C ATOM 760 CD ARG A 49 -0.995 -11.465 10.004 1.00 0.00 C ATOM 761 NE ARG A 49 -1.218 -11.308 11.453 1.00 0.00 N ATOM 762 CZ ARG A 49 -2.080 -12.038 12.181 1.00 0.00 C ATOM 763 NH1 ARG A 49 -2.825 -12.982 11.606 1.00 0.00 N ATOM 764 NH2 ARG A 49 -2.182 -11.815 13.482 1.00 0.00 N ATOM 0 H ARG A 49 -2.264 -6.751 9.438 1.00 0.00 H new ATOM 0 HA ARG A 49 0.385 -7.510 9.057 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -1.298 -8.683 10.495 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -2.182 -9.185 9.067 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -0.108 -10.464 8.319 1.00 0.00 H new ATOM 0 HG3 ARG A 49 0.632 -10.066 9.857 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -1.951 -11.645 9.513 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -0.376 -12.346 9.831 1.00 0.00 H new ATOM 0 HE ARG A 49 -0.678 -10.592 11.939 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -2.744 -13.156 10.604 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -3.476 -13.530 12.168 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -1.609 -11.095 13.922 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -2.833 -12.363 14.044 1.00 0.00 H new ATOM 778 N GLU A 50 -1.579 -8.289 6.462 1.00 0.00 N ATOM 779 CA GLU A 50 -1.611 -8.692 5.041 1.00 0.00 C ATOM 780 C GLU A 50 -1.067 -7.572 4.136 1.00 0.00 C ATOM 781 O GLU A 50 -0.331 -7.850 3.171 1.00 0.00 O ATOM 782 CB GLU A 50 -3.053 -9.065 4.633 1.00 0.00 C ATOM 783 CG GLU A 50 -3.196 -9.578 3.184 1.00 0.00 C ATOM 784 CD GLU A 50 -4.595 -10.132 2.894 1.00 0.00 C ATOM 785 OE1 GLU A 50 -5.523 -9.329 2.686 1.00 0.00 O ATOM 786 OE2 GLU A 50 -4.787 -11.371 2.925 1.00 0.00 O ATOM 0 H GLU A 50 -2.503 -8.127 6.862 1.00 0.00 H new ATOM 0 HA GLU A 50 -0.969 -9.564 4.915 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -3.423 -9.831 5.314 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -3.691 -8.190 4.760 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -2.980 -8.765 2.491 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -2.455 -10.357 3.003 1.00 0.00 H new ATOM 793 N LEU A 51 -1.424 -6.306 4.478 1.00 0.00 N ATOM 794 CA LEU A 51 -0.917 -5.103 3.787 1.00 0.00 C ATOM 795 C LEU A 51 0.611 -5.066 3.819 1.00 0.00 C ATOM 796 O LEU A 51 1.222 -4.976 2.778 1.00 0.00 O ATOM 797 CB LEU A 51 -1.472 -3.806 4.432 1.00 0.00 C ATOM 798 CG LEU A 51 -3.017 -3.628 4.381 1.00 0.00 C ATOM 799 CD1 LEU A 51 -3.448 -2.392 5.174 1.00 0.00 C ATOM 800 CD2 LEU A 51 -3.549 -3.563 2.933 1.00 0.00 C ATOM 0 H LEU A 51 -2.070 -6.097 5.239 1.00 0.00 H new ATOM 0 HA LEU A 51 -1.258 -5.155 2.753 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -1.157 -3.779 5.475 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.011 -2.951 3.937 1.00 0.00 H new ATOM 0 HG LEU A 51 -3.457 -4.510 4.845 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.532 -2.288 5.124 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -3.141 -2.502 6.214 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -2.978 -1.505 4.749 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.632 -3.438 2.948 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.094 -2.718 2.416 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -3.297 -4.486 2.411 1.00 0.00 H new ATOM 812 N ASN A 52 1.183 -5.201 5.042 1.00 0.00 N ATOM 813 CA ASN A 52 2.645 -5.226 5.304 1.00 0.00 C ATOM 814 C ASN A 52 3.368 -6.224 4.402 1.00 0.00 C ATOM 815 O ASN A 52 4.330 -5.863 3.716 1.00 0.00 O ATOM 816 CB ASN A 52 2.947 -5.563 6.808 1.00 0.00 C ATOM 817 CG ASN A 52 2.872 -4.351 7.734 1.00 0.00 C ATOM 818 OD1 ASN A 52 3.268 -3.246 7.356 1.00 0.00 O ATOM 819 ND2 ASN A 52 2.369 -4.545 8.947 1.00 0.00 N ATOM 0 H ASN A 52 0.628 -5.298 5.893 1.00 0.00 H new ATOM 0 HA ASN A 52 3.019 -4.227 5.080 1.00 0.00 H new ATOM 0 HB2 ASN A 52 2.239 -6.317 7.152 1.00 0.00 H new ATOM 0 HB3 ASN A 52 3.941 -6.004 6.880 1.00 0.00 H new ATOM 0 HD21 ASN A 52 2.300 -3.765 9.601 1.00 0.00 H new ATOM 0 HD22 ASN A 52 2.051 -5.474 9.225 1.00 0.00 H new ATOM 826 N GLN A 53 2.850 -7.468 4.389 1.00 0.00 N ATOM 827 CA GLN A 53 3.372 -8.578 3.570 1.00 0.00 C ATOM 828 C GLN A 53 3.536 -8.177 2.088 1.00 0.00 C ATOM 829 O GLN A 53 4.629 -8.294 1.517 1.00 0.00 O ATOM 830 CB GLN A 53 2.399 -9.781 3.687 1.00 0.00 C ATOM 831 CG GLN A 53 2.776 -11.019 2.847 1.00 0.00 C ATOM 832 CD GLN A 53 1.715 -12.122 2.851 1.00 0.00 C ATOM 833 OE1 GLN A 53 0.430 -11.753 2.890 1.00 0.00 O flip ATOM 834 NE2 GLN A 53 2.047 -13.305 2.779 1.00 0.00 N flip ATOM 0 H GLN A 53 2.045 -7.733 4.956 1.00 0.00 H new ATOM 0 HA GLN A 53 4.361 -8.846 3.942 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.339 -10.078 4.734 1.00 0.00 H new ATOM 0 HB3 GLN A 53 1.403 -9.451 3.391 1.00 0.00 H new ATOM 0 HG2 GLN A 53 2.956 -10.706 1.818 1.00 0.00 H new ATOM 0 HG3 GLN A 53 3.713 -11.429 3.224 1.00 0.00 H new ATOM 0 HE21 GLN A 53 3.035 -13.557 2.751 1.00 0.00 H new ATOM 0 HE22 GLN A 53 1.334 -14.034 2.747 1.00 0.00 H new ATOM 843 N VAL A 54 2.452 -7.649 1.506 1.00 0.00 N ATOM 844 CA VAL A 54 2.406 -7.273 0.091 1.00 0.00 C ATOM 845 C VAL A 54 3.248 -6.000 -0.158 1.00 0.00 C ATOM 846 O VAL A 54 3.928 -5.909 -1.173 1.00 0.00 O ATOM 847 CB VAL A 54 0.913 -7.085 -0.376 1.00 0.00 C ATOM 848 CG1 VAL A 54 0.805 -6.653 -1.862 1.00 0.00 C ATOM 849 CG2 VAL A 54 0.096 -8.379 -0.108 1.00 0.00 C ATOM 0 H VAL A 54 1.581 -7.471 2.006 1.00 0.00 H new ATOM 0 HA VAL A 54 2.841 -8.076 -0.504 1.00 0.00 H new ATOM 0 HB VAL A 54 0.488 -6.273 0.214 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -0.245 -6.538 -2.132 1.00 0.00 H new ATOM 0 HG12 VAL A 54 1.322 -5.704 -2.004 1.00 0.00 H new ATOM 0 HG13 VAL A 54 1.261 -7.413 -2.496 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -0.933 -8.234 -0.436 1.00 0.00 H new ATOM 0 HG22 VAL A 54 0.538 -9.209 -0.659 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.109 -8.603 0.959 1.00 0.00 H new ATOM 859 N LEU A 55 3.216 -5.039 0.796 1.00 0.00 N ATOM 860 CA LEU A 55 3.993 -3.780 0.755 1.00 0.00 C ATOM 861 C LEU A 55 5.504 -3.982 0.640 1.00 0.00 C ATOM 862 O LEU A 55 6.127 -3.302 -0.171 1.00 0.00 O ATOM 863 CB LEU A 55 3.678 -2.899 2.010 1.00 0.00 C ATOM 864 CG LEU A 55 2.314 -2.143 1.978 1.00 0.00 C ATOM 865 CD1 LEU A 55 1.922 -1.636 3.381 1.00 0.00 C ATOM 866 CD2 LEU A 55 2.347 -0.987 0.955 1.00 0.00 C ATOM 0 H LEU A 55 2.637 -5.120 1.632 1.00 0.00 H new ATOM 0 HA LEU A 55 3.676 -3.273 -0.156 1.00 0.00 H new ATOM 0 HB2 LEU A 55 3.699 -3.537 2.894 1.00 0.00 H new ATOM 0 HB3 LEU A 55 4.476 -2.166 2.127 1.00 0.00 H new ATOM 0 HG LEU A 55 1.548 -2.850 1.659 1.00 0.00 H new ATOM 0 HD11 LEU A 55 0.967 -1.113 3.325 1.00 0.00 H new ATOM 0 HD12 LEU A 55 1.833 -2.482 4.062 1.00 0.00 H new ATOM 0 HD13 LEU A 55 2.688 -0.953 3.748 1.00 0.00 H new ATOM 0 HD21 LEU A 55 1.384 -0.476 0.952 1.00 0.00 H new ATOM 0 HD22 LEU A 55 3.131 -0.281 1.229 1.00 0.00 H new ATOM 0 HD23 LEU A 55 2.549 -1.386 -0.039 1.00 0.00 H new ATOM 878 N TYR A 56 6.114 -4.896 1.437 1.00 0.00 N ATOM 879 CA TYR A 56 7.581 -5.114 1.385 1.00 0.00 C ATOM 880 C TYR A 56 7.984 -5.817 0.083 1.00 0.00 C ATOM 881 O TYR A 56 9.099 -5.610 -0.429 1.00 0.00 O ATOM 882 CB TYR A 56 8.080 -5.935 2.606 1.00 0.00 C ATOM 883 CG TYR A 56 7.616 -5.383 3.967 1.00 0.00 C ATOM 884 CD1 TYR A 56 7.641 -4.010 4.240 1.00 0.00 C ATOM 885 CD2 TYR A 56 7.143 -6.232 4.967 1.00 0.00 C ATOM 886 CE1 TYR A 56 7.191 -3.513 5.449 1.00 0.00 C ATOM 887 CE2 TYR A 56 6.700 -5.732 6.175 1.00 0.00 C ATOM 888 CZ TYR A 56 6.729 -4.377 6.412 1.00 0.00 C ATOM 889 OH TYR A 56 6.270 -3.877 7.607 1.00 0.00 O ATOM 0 H TYR A 56 5.623 -5.483 2.111 1.00 0.00 H new ATOM 0 HA TYR A 56 8.054 -4.132 1.418 1.00 0.00 H new ATOM 0 HB2 TYR A 56 7.732 -6.963 2.505 1.00 0.00 H new ATOM 0 HB3 TYR A 56 9.170 -5.964 2.590 1.00 0.00 H new ATOM 0 HD1 TYR A 56 8.018 -3.327 3.493 1.00 0.00 H new ATOM 0 HD2 TYR A 56 7.123 -7.298 4.794 1.00 0.00 H new ATOM 0 HE1 TYR A 56 7.203 -2.449 5.636 1.00 0.00 H new ATOM 0 HE2 TYR A 56 6.330 -6.405 6.935 1.00 0.00 H new ATOM 0 HH TYR A 56 5.357 -3.541 7.492 1.00 0.00 H new ATOM 899 N ARG A 57 7.049 -6.622 -0.457 1.00 0.00 N ATOM 900 CA ARG A 57 7.214 -7.273 -1.758 1.00 0.00 C ATOM 901 C ARG A 57 7.225 -6.191 -2.853 1.00 0.00 C ATOM 902 O ARG A 57 8.165 -6.122 -3.641 1.00 0.00 O ATOM 903 CB ARG A 57 6.062 -8.296 -2.001 1.00 0.00 C ATOM 904 CG ARG A 57 6.146 -9.065 -3.342 1.00 0.00 C ATOM 905 CD ARG A 57 7.350 -10.025 -3.430 1.00 0.00 C ATOM 906 NE ARG A 57 7.236 -11.144 -2.463 1.00 0.00 N ATOM 907 CZ ARG A 57 7.137 -12.451 -2.787 1.00 0.00 C ATOM 908 NH1 ARG A 57 7.117 -12.842 -4.051 1.00 0.00 N ATOM 909 NH2 ARG A 57 7.042 -13.361 -1.827 1.00 0.00 N ATOM 0 H ARG A 57 6.162 -6.835 0.000 1.00 0.00 H new ATOM 0 HA ARG A 57 8.156 -7.821 -1.782 1.00 0.00 H new ATOM 0 HB2 ARG A 57 6.058 -9.018 -1.184 1.00 0.00 H new ATOM 0 HB3 ARG A 57 5.110 -7.766 -1.962 1.00 0.00 H new ATOM 0 HG2 ARG A 57 5.227 -9.634 -3.483 1.00 0.00 H new ATOM 0 HG3 ARG A 57 6.204 -8.347 -4.160 1.00 0.00 H new ATOM 0 HD2 ARG A 57 7.422 -10.425 -4.441 1.00 0.00 H new ATOM 0 HD3 ARG A 57 8.270 -9.472 -3.239 1.00 0.00 H new ATOM 0 HE ARG A 57 7.232 -10.906 -1.471 1.00 0.00 H new ATOM 0 HH11 ARG A 57 7.177 -12.152 -4.799 1.00 0.00 H new ATOM 0 HH12 ARG A 57 7.042 -13.834 -4.277 1.00 0.00 H new ATOM 0 HH21 ARG A 57 7.044 -13.072 -0.849 1.00 0.00 H new ATOM 0 HH22 ARG A 57 6.967 -14.350 -2.067 1.00 0.00 H new ATOM 923 N MET A 58 6.204 -5.299 -2.805 1.00 0.00 N ATOM 924 CA MET A 58 6.035 -4.185 -3.754 1.00 0.00 C ATOM 925 C MET A 58 7.145 -3.137 -3.618 1.00 0.00 C ATOM 926 O MET A 58 7.434 -2.439 -4.576 1.00 0.00 O ATOM 927 CB MET A 58 4.661 -3.490 -3.568 1.00 0.00 C ATOM 928 CG MET A 58 3.447 -4.319 -3.977 1.00 0.00 C ATOM 929 SD MET A 58 1.926 -3.350 -3.966 1.00 0.00 S ATOM 930 CE MET A 58 1.751 -2.934 -2.234 1.00 0.00 C ATOM 0 H MET A 58 5.471 -5.339 -2.097 1.00 0.00 H new ATOM 0 HA MET A 58 6.090 -4.624 -4.750 1.00 0.00 H new ATOM 0 HB2 MET A 58 4.553 -3.211 -2.520 1.00 0.00 H new ATOM 0 HB3 MET A 58 4.660 -2.565 -4.145 1.00 0.00 H new ATOM 0 HG2 MET A 58 3.608 -4.728 -4.974 1.00 0.00 H new ATOM 0 HG3 MET A 58 3.342 -5.165 -3.298 1.00 0.00 H new ATOM 0 HE1 MET A 58 0.750 -2.543 -2.053 1.00 0.00 H new ATOM 0 HE2 MET A 58 1.907 -3.826 -1.628 1.00 0.00 H new ATOM 0 HE3 MET A 58 2.490 -2.179 -1.965 1.00 0.00 H new ATOM 940 N LYS A 59 7.733 -3.011 -2.420 1.00 0.00 N ATOM 941 CA LYS A 59 8.843 -2.084 -2.152 1.00 0.00 C ATOM 942 C LYS A 59 10.094 -2.532 -2.919 1.00 0.00 C ATOM 943 O LYS A 59 10.817 -1.699 -3.483 1.00 0.00 O ATOM 944 CB LYS A 59 9.114 -2.030 -0.628 1.00 0.00 C ATOM 945 CG LYS A 59 10.234 -1.068 -0.197 1.00 0.00 C ATOM 946 CD LYS A 59 10.484 -1.091 1.325 1.00 0.00 C ATOM 947 CE LYS A 59 11.678 -0.225 1.743 1.00 0.00 C ATOM 948 NZ LYS A 59 12.937 -0.663 1.079 1.00 0.00 N ATOM 0 H LYS A 59 7.450 -3.553 -1.604 1.00 0.00 H new ATOM 0 HA LYS A 59 8.577 -1.083 -2.492 1.00 0.00 H new ATOM 0 HB2 LYS A 59 8.193 -1.741 -0.121 1.00 0.00 H new ATOM 0 HB3 LYS A 59 9.366 -3.033 -0.284 1.00 0.00 H new ATOM 0 HG2 LYS A 59 11.155 -1.333 -0.717 1.00 0.00 H new ATOM 0 HG3 LYS A 59 9.975 -0.055 -0.503 1.00 0.00 H new ATOM 0 HD2 LYS A 59 9.589 -0.742 1.841 1.00 0.00 H new ATOM 0 HD3 LYS A 59 10.656 -2.119 1.645 1.00 0.00 H new ATOM 0 HE2 LYS A 59 11.478 0.816 1.492 1.00 0.00 H new ATOM 0 HE3 LYS A 59 11.801 -0.274 2.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 13.751 -0.222 1.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 13.019 -1.698 1.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 12.921 -0.375 0.080 1.00 0.00 H new ATOM 962 N LYS A 60 10.319 -3.861 -2.943 1.00 0.00 N ATOM 963 CA LYS A 60 11.386 -4.485 -3.748 1.00 0.00 C ATOM 964 C LYS A 60 11.040 -4.430 -5.251 1.00 0.00 C ATOM 965 O LYS A 60 11.928 -4.246 -6.084 1.00 0.00 O ATOM 966 CB LYS A 60 11.629 -5.941 -3.279 1.00 0.00 C ATOM 967 CG LYS A 60 12.753 -6.691 -4.044 1.00 0.00 C ATOM 968 CD LYS A 60 13.148 -8.030 -3.370 1.00 0.00 C ATOM 969 CE LYS A 60 11.979 -9.019 -3.230 1.00 0.00 C ATOM 970 NZ LYS A 60 12.403 -10.248 -2.507 1.00 0.00 N ATOM 0 H LYS A 60 9.767 -4.530 -2.406 1.00 0.00 H new ATOM 0 HA LYS A 60 12.309 -3.923 -3.602 1.00 0.00 H new ATOM 0 HB2 LYS A 60 11.876 -5.930 -2.217 1.00 0.00 H new ATOM 0 HB3 LYS A 60 10.700 -6.502 -3.384 1.00 0.00 H new ATOM 0 HG2 LYS A 60 12.424 -6.886 -5.065 1.00 0.00 H new ATOM 0 HG3 LYS A 60 13.632 -6.050 -4.110 1.00 0.00 H new ATOM 0 HD2 LYS A 60 13.942 -8.499 -3.951 1.00 0.00 H new ATOM 0 HD3 LYS A 60 13.557 -7.822 -2.381 1.00 0.00 H new ATOM 0 HE2 LYS A 60 11.158 -8.543 -2.694 1.00 0.00 H new ATOM 0 HE3 LYS A 60 11.603 -9.285 -4.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 11.596 -10.899 -2.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 13.171 -10.712 -3.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 12.739 -9.993 -1.556 1.00 0.00 H new ATOM 984 N GLU A 61 9.734 -4.551 -5.568 1.00 0.00 N ATOM 985 CA GLU A 61 9.220 -4.412 -6.949 1.00 0.00 C ATOM 986 C GLU A 61 9.157 -2.928 -7.375 1.00 0.00 C ATOM 987 O GLU A 61 8.804 -2.640 -8.525 1.00 0.00 O ATOM 988 CB GLU A 61 7.816 -5.063 -7.064 1.00 0.00 C ATOM 989 CG GLU A 61 7.777 -6.559 -6.715 1.00 0.00 C ATOM 990 CD GLU A 61 6.375 -7.177 -6.838 1.00 0.00 C ATOM 991 OE1 GLU A 61 5.486 -6.841 -6.022 1.00 0.00 O ATOM 992 OE2 GLU A 61 6.138 -7.979 -7.766 1.00 0.00 O ATOM 0 H GLU A 61 9.008 -4.747 -4.878 1.00 0.00 H new ATOM 0 HA GLU A 61 9.908 -4.926 -7.620 1.00 0.00 H new ATOM 0 HB2 GLU A 61 7.128 -4.531 -6.407 1.00 0.00 H new ATOM 0 HB3 GLU A 61 7.450 -4.931 -8.082 1.00 0.00 H new ATOM 0 HG2 GLU A 61 8.462 -7.096 -7.372 1.00 0.00 H new ATOM 0 HG3 GLU A 61 8.139 -6.697 -5.696 1.00 0.00 H new ATOM 999 N LEU A 62 9.464 -2.006 -6.414 1.00 0.00 N ATOM 1000 CA LEU A 62 9.527 -0.529 -6.611 1.00 0.00 C ATOM 1001 C LEU A 62 8.145 0.084 -6.935 1.00 0.00 C ATOM 1002 O LEU A 62 8.054 1.245 -7.345 1.00 0.00 O ATOM 1003 CB LEU A 62 10.605 -0.153 -7.680 1.00 0.00 C ATOM 1004 CG LEU A 62 12.057 -0.678 -7.400 1.00 0.00 C ATOM 1005 CD1 LEU A 62 13.027 -0.298 -8.540 1.00 0.00 C ATOM 1006 CD2 LEU A 62 12.573 -0.186 -6.027 1.00 0.00 C ATOM 0 H LEU A 62 9.680 -2.280 -5.456 1.00 0.00 H new ATOM 0 HA LEU A 62 9.835 -0.088 -5.663 1.00 0.00 H new ATOM 0 HB2 LEU A 62 10.280 -0.538 -8.647 1.00 0.00 H new ATOM 0 HB3 LEU A 62 10.642 0.933 -7.765 1.00 0.00 H new ATOM 0 HG LEU A 62 12.013 -1.767 -7.365 1.00 0.00 H new ATOM 0 HD11 LEU A 62 14.023 -0.678 -8.312 1.00 0.00 H new ATOM 0 HD12 LEU A 62 12.678 -0.734 -9.476 1.00 0.00 H new ATOM 0 HD13 LEU A 62 13.066 0.787 -8.638 1.00 0.00 H new ATOM 0 HD21 LEU A 62 13.581 -0.565 -5.860 1.00 0.00 H new ATOM 0 HD22 LEU A 62 12.588 0.904 -6.013 1.00 0.00 H new ATOM 0 HD23 LEU A 62 11.914 -0.550 -5.239 1.00 0.00 H new ATOM 1018 N LYS A 63 7.078 -0.711 -6.705 1.00 0.00 N ATOM 1019 CA LYS A 63 5.679 -0.285 -6.851 1.00 0.00 C ATOM 1020 C LYS A 63 5.303 0.719 -5.754 1.00 0.00 C ATOM 1021 O LYS A 63 4.523 1.644 -6.004 1.00 0.00 O ATOM 1022 CB LYS A 63 4.739 -1.513 -6.799 1.00 0.00 C ATOM 1023 CG LYS A 63 4.992 -2.543 -7.913 1.00 0.00 C ATOM 1024 CD LYS A 63 4.146 -3.822 -7.745 1.00 0.00 C ATOM 1025 CE LYS A 63 4.384 -4.827 -8.877 1.00 0.00 C ATOM 1026 NZ LYS A 63 3.745 -6.142 -8.599 1.00 0.00 N ATOM 0 H LYS A 63 7.172 -1.682 -6.408 1.00 0.00 H new ATOM 0 HA LYS A 63 5.566 0.204 -7.818 1.00 0.00 H new ATOM 0 HB2 LYS A 63 4.852 -2.004 -5.832 1.00 0.00 H new ATOM 0 HB3 LYS A 63 3.706 -1.170 -6.863 1.00 0.00 H new ATOM 0 HG2 LYS A 63 4.769 -2.089 -8.879 1.00 0.00 H new ATOM 0 HG3 LYS A 63 6.049 -2.810 -7.922 1.00 0.00 H new ATOM 0 HD2 LYS A 63 4.384 -4.290 -6.790 1.00 0.00 H new ATOM 0 HD3 LYS A 63 3.090 -3.555 -7.715 1.00 0.00 H new ATOM 0 HE2 LYS A 63 3.990 -4.423 -9.809 1.00 0.00 H new ATOM 0 HE3 LYS A 63 5.456 -4.967 -9.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 4.456 -6.897 -8.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 3.349 -6.139 -7.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 2.983 -6.310 -9.287 1.00 0.00 H new ATOM 1040 N VAL A 64 5.871 0.516 -4.540 1.00 0.00 N ATOM 1041 CA VAL A 64 5.682 1.429 -3.391 1.00 0.00 C ATOM 1042 C VAL A 64 7.059 1.852 -2.838 1.00 0.00 C ATOM 1043 O VAL A 64 8.048 1.126 -2.982 1.00 0.00 O ATOM 1044 CB VAL A 64 4.805 0.798 -2.231 1.00 0.00 C ATOM 1045 CG1 VAL A 64 3.378 0.466 -2.721 1.00 0.00 C ATOM 1046 CG2 VAL A 64 5.478 -0.449 -1.626 1.00 0.00 C ATOM 0 H VAL A 64 6.470 -0.283 -4.333 1.00 0.00 H new ATOM 0 HA VAL A 64 5.135 2.297 -3.759 1.00 0.00 H new ATOM 0 HB VAL A 64 4.725 1.548 -1.444 1.00 0.00 H new ATOM 0 HG11 VAL A 64 2.803 0.035 -1.901 1.00 0.00 H new ATOM 0 HG12 VAL A 64 2.891 1.378 -3.066 1.00 0.00 H new ATOM 0 HG13 VAL A 64 3.432 -0.249 -3.542 1.00 0.00 H new ATOM 0 HG21 VAL A 64 4.848 -0.854 -0.834 1.00 0.00 H new ATOM 0 HG22 VAL A 64 5.614 -1.202 -2.402 1.00 0.00 H new ATOM 0 HG23 VAL A 64 6.449 -0.174 -1.213 1.00 0.00 H new ATOM 1056 N SER A 65 7.107 3.045 -2.226 1.00 0.00 N ATOM 1057 CA SER A 65 8.301 3.584 -1.565 1.00 0.00 C ATOM 1058 C SER A 65 7.982 3.822 -0.085 1.00 0.00 C ATOM 1059 O SER A 65 6.850 4.152 0.255 1.00 0.00 O ATOM 1060 CB SER A 65 8.728 4.907 -2.247 1.00 0.00 C ATOM 1061 OG SER A 65 9.867 5.471 -1.607 1.00 0.00 O ATOM 0 H SER A 65 6.303 3.671 -2.177 1.00 0.00 H new ATOM 0 HA SER A 65 9.125 2.875 -1.648 1.00 0.00 H new ATOM 0 HB2 SER A 65 8.952 4.722 -3.298 1.00 0.00 H new ATOM 0 HB3 SER A 65 7.902 5.618 -2.218 1.00 0.00 H new ATOM 0 HG SER A 65 10.117 6.304 -2.058 1.00 0.00 H new ATOM 1067 N LEU A 66 8.985 3.656 0.792 1.00 0.00 N ATOM 1068 CA LEU A 66 8.829 3.911 2.233 1.00 0.00 C ATOM 1069 C LEU A 66 9.407 5.305 2.541 1.00 0.00 C ATOM 1070 O LEU A 66 10.620 5.485 2.593 1.00 0.00 O ATOM 1071 CB LEU A 66 9.551 2.806 3.051 1.00 0.00 C ATOM 1072 CG LEU A 66 9.290 2.843 4.591 1.00 0.00 C ATOM 1073 CD1 LEU A 66 7.793 2.616 4.909 1.00 0.00 C ATOM 1074 CD2 LEU A 66 10.192 1.836 5.344 1.00 0.00 C ATOM 0 H LEU A 66 9.919 3.344 0.526 1.00 0.00 H new ATOM 0 HA LEU A 66 7.776 3.888 2.514 1.00 0.00 H new ATOM 0 HB2 LEU A 66 9.242 1.833 2.669 1.00 0.00 H new ATOM 0 HB3 LEU A 66 10.624 2.890 2.878 1.00 0.00 H new ATOM 0 HG LEU A 66 9.554 3.839 4.947 1.00 0.00 H new ATOM 0 HD11 LEU A 66 7.641 2.647 5.988 1.00 0.00 H new ATOM 0 HD12 LEU A 66 7.198 3.398 4.436 1.00 0.00 H new ATOM 0 HD13 LEU A 66 7.483 1.643 4.527 1.00 0.00 H new ATOM 0 HD21 LEU A 66 9.983 1.889 6.413 1.00 0.00 H new ATOM 0 HD22 LEU A 66 9.990 0.827 4.984 1.00 0.00 H new ATOM 0 HD23 LEU A 66 11.239 2.082 5.166 1.00 0.00 H new ATOM 1086 N THR A 67 8.518 6.291 2.694 1.00 0.00 N ATOM 1087 CA THR A 67 8.891 7.708 2.889 1.00 0.00 C ATOM 1088 C THR A 67 9.111 8.034 4.383 1.00 0.00 C ATOM 1089 O THR A 67 9.975 8.843 4.734 1.00 0.00 O ATOM 1090 CB THR A 67 7.783 8.623 2.290 1.00 0.00 C ATOM 1091 OG1 THR A 67 6.502 8.190 2.777 1.00 0.00 O ATOM 1092 CG2 THR A 67 7.776 8.593 0.750 1.00 0.00 C ATOM 0 H THR A 67 7.510 6.134 2.687 1.00 0.00 H new ATOM 0 HA THR A 67 9.833 7.891 2.373 1.00 0.00 H new ATOM 0 HB THR A 67 7.991 9.647 2.601 1.00 0.00 H new ATOM 0 HG1 THR A 67 6.009 8.960 3.131 1.00 0.00 H new ATOM 0 HG21 THR A 67 6.987 9.246 0.377 1.00 0.00 H new ATOM 0 HG22 THR A 67 8.740 8.938 0.375 1.00 0.00 H new ATOM 0 HG23 THR A 67 7.596 7.574 0.407 1.00 0.00 H new ATOM 1100 N SER A 68 8.332 7.382 5.247 1.00 0.00 N ATOM 1101 CA SER A 68 8.451 7.504 6.719 1.00 0.00 C ATOM 1102 C SER A 68 8.263 6.090 7.322 1.00 0.00 C ATOM 1103 O SER A 68 7.737 5.236 6.604 1.00 0.00 O ATOM 1104 CB SER A 68 7.395 8.515 7.246 1.00 0.00 C ATOM 1105 OG SER A 68 7.551 9.786 6.628 1.00 0.00 O ATOM 0 H SER A 68 7.591 6.746 4.952 1.00 0.00 H new ATOM 0 HA SER A 68 9.428 7.886 7.013 1.00 0.00 H new ATOM 0 HB2 SER A 68 6.393 8.133 7.052 1.00 0.00 H new ATOM 0 HB3 SER A 68 7.493 8.618 8.327 1.00 0.00 H new ATOM 0 HG SER A 68 6.874 10.404 6.975 1.00 0.00 H new ATOM 1111 N PRO A 69 8.702 5.811 8.623 1.00 0.00 N ATOM 1112 CA PRO A 69 8.650 4.463 9.286 1.00 0.00 C ATOM 1113 C PRO A 69 7.565 3.472 8.768 1.00 0.00 C ATOM 1114 O PRO A 69 7.903 2.376 8.307 1.00 0.00 O ATOM 1115 CB PRO A 69 8.410 4.860 10.760 1.00 0.00 C ATOM 1116 CG PRO A 69 9.188 6.138 10.947 1.00 0.00 C ATOM 1117 CD PRO A 69 9.327 6.787 9.565 1.00 0.00 C ATOM 0 HA PRO A 69 9.555 3.890 9.086 1.00 0.00 H new ATOM 0 HB2 PRO A 69 7.349 5.010 10.962 1.00 0.00 H new ATOM 0 HB3 PRO A 69 8.757 4.083 11.441 1.00 0.00 H new ATOM 0 HG2 PRO A 69 8.671 6.806 11.636 1.00 0.00 H new ATOM 0 HG3 PRO A 69 10.169 5.933 11.377 1.00 0.00 H new ATOM 0 HD2 PRO A 69 8.822 7.752 9.528 1.00 0.00 H new ATOM 0 HD3 PRO A 69 10.373 6.965 9.315 1.00 0.00 H new ATOM 1125 N ALA A 70 6.277 3.859 8.858 1.00 0.00 N ATOM 1126 CA ALA A 70 5.161 3.090 8.276 1.00 0.00 C ATOM 1127 C ALA A 70 4.268 4.003 7.404 1.00 0.00 C ATOM 1128 O ALA A 70 3.054 4.081 7.590 1.00 0.00 O ATOM 1129 CB ALA A 70 4.350 2.400 9.392 1.00 0.00 C ATOM 0 H ALA A 70 5.983 4.711 9.335 1.00 0.00 H new ATOM 0 HA ALA A 70 5.566 2.313 7.628 1.00 0.00 H new ATOM 0 HB1 ALA A 70 3.529 1.836 8.949 1.00 0.00 H new ATOM 0 HB2 ALA A 70 4.999 1.722 9.947 1.00 0.00 H new ATOM 0 HB3 ALA A 70 3.948 3.154 10.069 1.00 0.00 H new ATOM 1135 N THR A 71 4.896 4.703 6.452 1.00 0.00 N ATOM 1136 CA THR A 71 4.189 5.551 5.474 1.00 0.00 C ATOM 1137 C THR A 71 4.697 5.224 4.066 1.00 0.00 C ATOM 1138 O THR A 71 5.907 5.256 3.814 1.00 0.00 O ATOM 1139 CB THR A 71 4.394 7.062 5.770 1.00 0.00 C ATOM 1140 OG1 THR A 71 3.959 7.343 7.107 1.00 0.00 O ATOM 1141 CG2 THR A 71 3.628 7.966 4.782 1.00 0.00 C ATOM 0 H THR A 71 5.909 4.700 6.335 1.00 0.00 H new ATOM 0 HA THR A 71 3.122 5.342 5.548 1.00 0.00 H new ATOM 0 HB THR A 71 5.456 7.279 5.654 1.00 0.00 H new ATOM 0 HG1 THR A 71 4.088 8.295 7.300 1.00 0.00 H new ATOM 0 HG21 THR A 71 3.805 9.012 5.033 1.00 0.00 H new ATOM 0 HG22 THR A 71 3.976 7.773 3.767 1.00 0.00 H new ATOM 0 HG23 THR A 71 2.561 7.753 4.846 1.00 0.00 H new ATOM 1149 N TRP A 72 3.751 4.938 3.152 1.00 0.00 N ATOM 1150 CA TRP A 72 4.053 4.427 1.806 1.00 0.00 C ATOM 1151 C TRP A 72 3.560 5.405 0.740 1.00 0.00 C ATOM 1152 O TRP A 72 2.467 5.943 0.849 1.00 0.00 O ATOM 1153 CB TRP A 72 3.384 3.042 1.616 1.00 0.00 C ATOM 1154 CG TRP A 72 3.844 2.030 2.641 1.00 0.00 C ATOM 1155 CD1 TRP A 72 3.270 1.759 3.855 1.00 0.00 C ATOM 1156 CD2 TRP A 72 4.994 1.184 2.545 1.00 0.00 C ATOM 1157 NE1 TRP A 72 3.988 0.786 4.501 1.00 0.00 N ATOM 1158 CE2 TRP A 72 5.042 0.413 3.714 1.00 0.00 C ATOM 1159 CE3 TRP A 72 5.976 1.000 1.571 1.00 0.00 C ATOM 1160 CZ2 TRP A 72 6.037 -0.528 3.937 1.00 0.00 C ATOM 1161 CZ3 TRP A 72 6.964 0.068 1.793 1.00 0.00 C ATOM 1162 CH2 TRP A 72 6.987 -0.689 2.966 1.00 0.00 C ATOM 0 H TRP A 72 2.753 5.056 3.329 1.00 0.00 H new ATOM 0 HA TRP A 72 5.133 4.322 1.699 1.00 0.00 H new ATOM 0 HB2 TRP A 72 2.302 3.153 1.681 1.00 0.00 H new ATOM 0 HB3 TRP A 72 3.607 2.669 0.616 1.00 0.00 H new ATOM 0 HD1 TRP A 72 2.385 2.240 4.245 1.00 0.00 H new ATOM 0 HE1 TRP A 72 3.771 0.402 5.421 1.00 0.00 H new ATOM 0 HE3 TRP A 72 5.961 1.579 0.659 1.00 0.00 H new ATOM 0 HZ2 TRP A 72 6.061 -1.113 4.845 1.00 0.00 H new ATOM 0 HZ3 TRP A 72 7.733 -0.080 1.049 1.00 0.00 H new ATOM 0 HH2 TRP A 72 7.772 -1.417 3.110 1.00 0.00 H new ATOM 1173 N CYS A 73 4.390 5.614 -0.281 1.00 0.00 N ATOM 1174 CA CYS A 73 4.066 6.451 -1.443 1.00 0.00 C ATOM 1175 C CYS A 73 4.038 5.590 -2.698 1.00 0.00 C ATOM 1176 O CYS A 73 4.516 4.449 -2.693 1.00 0.00 O ATOM 1177 CB CYS A 73 5.118 7.572 -1.596 1.00 0.00 C ATOM 1178 SG CYS A 73 4.791 8.707 -2.959 1.00 0.00 S ATOM 0 H CYS A 73 5.322 5.202 -0.328 1.00 0.00 H new ATOM 0 HA CYS A 73 3.086 6.906 -1.296 1.00 0.00 H new ATOM 0 HB2 CYS A 73 5.165 8.141 -0.667 1.00 0.00 H new ATOM 0 HB3 CYS A 73 6.098 7.118 -1.742 1.00 0.00 H new ATOM 0 HG CYS A 73 5.724 9.611 -3.005 1.00 0.00 H new ATOM 1184 N LEU A 74 3.446 6.136 -3.767 1.00 0.00 N ATOM 1185 CA LEU A 74 3.446 5.500 -5.082 1.00 0.00 C ATOM 1186 C LEU A 74 4.887 5.497 -5.635 1.00 0.00 C ATOM 1187 O LEU A 74 5.431 6.556 -5.968 1.00 0.00 O ATOM 1188 CB LEU A 74 2.489 6.238 -6.057 1.00 0.00 C ATOM 1189 CG LEU A 74 2.295 5.559 -7.450 1.00 0.00 C ATOM 1190 CD1 LEU A 74 1.606 4.175 -7.323 1.00 0.00 C ATOM 1191 CD2 LEU A 74 1.539 6.494 -8.421 1.00 0.00 C ATOM 0 H LEU A 74 2.955 7.030 -3.741 1.00 0.00 H new ATOM 0 HA LEU A 74 3.088 4.475 -4.985 1.00 0.00 H new ATOM 0 HB2 LEU A 74 1.514 6.333 -5.579 1.00 0.00 H new ATOM 0 HB3 LEU A 74 2.867 7.248 -6.214 1.00 0.00 H new ATOM 0 HG LEU A 74 3.284 5.379 -7.872 1.00 0.00 H new ATOM 0 HD11 LEU A 74 1.489 3.735 -8.313 1.00 0.00 H new ATOM 0 HD12 LEU A 74 2.218 3.519 -6.704 1.00 0.00 H new ATOM 0 HD13 LEU A 74 0.626 4.297 -6.862 1.00 0.00 H new ATOM 0 HD21 LEU A 74 1.417 5.997 -9.384 1.00 0.00 H new ATOM 0 HD22 LEU A 74 0.558 6.731 -8.008 1.00 0.00 H new ATOM 0 HD23 LEU A 74 2.108 7.414 -8.557 1.00 0.00 H new ATOM 1203 N GLY A 75 5.498 4.298 -5.671 1.00 0.00 N ATOM 1204 CA GLY A 75 6.838 4.099 -6.229 1.00 0.00 C ATOM 1205 C GLY A 75 6.888 4.349 -7.731 1.00 0.00 C ATOM 1206 O GLY A 75 7.944 4.695 -8.257 1.00 0.00 O ATOM 0 H GLY A 75 5.072 3.443 -5.313 1.00 0.00 H new ATOM 0 HA2 GLY A 75 7.539 4.767 -5.729 1.00 0.00 H new ATOM 0 HA3 GLY A 75 7.166 3.080 -6.022 1.00 0.00 H new