USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 465 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 19 SER OG : rot 180:sc= 0.084 USER MOD Single : A 20 HIS : no HE2:sc= -0.184 X(o=-0.18,f=-0.39) USER MOD Single : A 23 THR OG1 : rot -88:sc= -0.801 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -12.9! C(o=-13!,f=-20!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0.0626 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 THR OG1 : rot -89:sc= -0.454 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN :FLIP amide:sc= -2.1! C(o=-2.7!,f=-2.1!) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 THR OG1 : rot -130:sc= -2.83! USER MOD Single : A 64 THR OG1 : rot 54:sc= 1.13 USER MOD Single : A 66 GLN :FLIP amide:sc= -0.555 F(o=-1.8,f=-0.55) USER MOD Single : A 69 CYS SG : rot 38:sc= -5.03! USER MOD ----------------------------------------------------------------- ATOM 184 N ALA A 18 -4.670 18.225 -2.974 1.00 0.00 N ATOM 185 CA ALA A 18 -4.996 19.232 -1.971 1.00 0.00 C ATOM 186 C ALA A 18 -3.928 19.300 -0.885 1.00 0.00 C ATOM 187 O ALA A 18 -3.240 18.316 -0.614 1.00 0.00 O ATOM 188 CB ALA A 18 -6.357 18.939 -1.361 1.00 0.00 C ATOM 0 HA ALA A 18 -5.029 20.203 -2.464 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.591 19.697 -0.613 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.117 18.953 -2.142 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.340 17.957 -0.889 1.00 0.00 H new ATOM 194 N SER A 19 -3.795 20.471 -0.266 1.00 0.00 N ATOM 195 CA SER A 19 -2.808 20.672 0.788 1.00 0.00 C ATOM 196 C SER A 19 -2.927 19.590 1.858 1.00 0.00 C ATOM 197 O SER A 19 -1.935 19.194 2.464 1.00 0.00 O ATOM 198 CB SER A 19 -2.985 22.053 1.422 1.00 0.00 C ATOM 199 OG SER A 19 -4.277 22.574 1.162 1.00 0.00 O ATOM 0 H SER A 19 -4.359 21.294 -0.477 1.00 0.00 H new ATOM 0 HA SER A 19 -1.816 20.608 0.341 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.827 21.985 2.498 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.230 22.735 1.032 1.00 0.00 H new ATOM 0 HG SER A 19 -4.364 23.456 1.580 1.00 0.00 H new ATOM 205 N HIS A 20 -4.149 19.115 2.078 1.00 0.00 N ATOM 206 CA HIS A 20 -4.398 18.077 3.070 1.00 0.00 C ATOM 207 C HIS A 20 -3.619 16.808 2.734 1.00 0.00 C ATOM 208 O HIS A 20 -3.201 16.073 3.627 1.00 0.00 O ATOM 209 CB HIS A 20 -5.894 17.767 3.150 1.00 0.00 C ATOM 210 CG HIS A 20 -6.504 18.095 4.477 1.00 0.00 C ATOM 211 ND1 HIS A 20 -6.076 19.144 5.264 1.00 0.00 N ATOM 212 CD2 HIS A 20 -7.517 17.507 5.156 1.00 0.00 C ATOM 213 CE1 HIS A 20 -6.799 19.185 6.370 1.00 0.00 C ATOM 214 NE2 HIS A 20 -7.681 18.204 6.328 1.00 0.00 N ATOM 0 H HIS A 20 -4.982 19.433 1.582 1.00 0.00 H new ATOM 0 HA HIS A 20 -4.059 18.444 4.039 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -6.414 18.326 2.372 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -6.049 16.709 2.940 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -5.320 19.787 5.029 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -8.090 16.649 4.836 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -6.687 19.900 7.172 1.00 0.00 H new ATOM 223 N ILE A 21 -3.415 16.566 1.443 1.00 0.00 N ATOM 224 CA ILE A 21 -2.670 15.396 0.995 1.00 0.00 C ATOM 225 C ILE A 21 -1.169 15.647 1.090 1.00 0.00 C ATOM 226 O ILE A 21 -0.404 14.774 1.499 1.00 0.00 O ATOM 227 CB ILE A 21 -3.028 15.016 -0.455 1.00 0.00 C ATOM 228 CG1 ILE A 21 -4.548 14.974 -0.632 1.00 0.00 C ATOM 229 CG2 ILE A 21 -2.408 13.675 -0.822 1.00 0.00 C ATOM 230 CD1 ILE A 21 -4.983 14.712 -2.059 1.00 0.00 C ATOM 0 H ILE A 21 -3.755 17.164 0.690 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.946 14.570 1.650 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.623 15.775 -1.125 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.960 14.198 0.013 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.971 15.922 -0.300 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.671 13.422 -1.849 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.324 13.738 -0.730 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.785 12.904 -0.150 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.072 14.696 -2.110 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -4.601 15.501 -2.707 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.590 13.750 -2.389 1.00 0.00 H new ATOM 242 N LEU A 22 -0.762 16.856 0.711 1.00 0.00 N ATOM 243 CA LEU A 22 0.643 17.242 0.752 1.00 0.00 C ATOM 244 C LEU A 22 1.106 17.458 2.187 1.00 0.00 C ATOM 245 O LEU A 22 2.272 17.251 2.507 1.00 0.00 O ATOM 246 CB LEU A 22 0.870 18.512 -0.069 1.00 0.00 C ATOM 247 CG LEU A 22 0.354 18.454 -1.507 1.00 0.00 C ATOM 248 CD1 LEU A 22 0.466 19.819 -2.170 1.00 0.00 C ATOM 249 CD2 LEU A 22 1.117 17.407 -2.304 1.00 0.00 C ATOM 0 H LEU A 22 -1.388 17.586 0.371 1.00 0.00 H new ATOM 0 HA LEU A 22 1.229 16.431 0.320 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.388 19.347 0.440 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.939 18.726 -0.091 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.698 18.170 -1.485 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.094 19.758 -3.193 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.125 20.544 -1.611 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.510 20.133 -2.181 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.737 17.379 -3.325 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.177 17.661 -2.318 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.985 16.429 -1.841 1.00 0.00 H new ATOM 261 N THR A 23 0.189 17.879 3.048 1.00 0.00 N ATOM 262 CA THR A 23 0.519 18.113 4.447 1.00 0.00 C ATOM 263 C THR A 23 0.931 16.807 5.112 1.00 0.00 C ATOM 264 O THR A 23 1.972 16.722 5.762 1.00 0.00 O ATOM 265 CB THR A 23 -0.678 18.722 5.178 1.00 0.00 C ATOM 266 OG1 THR A 23 -1.892 18.181 4.692 1.00 0.00 O ATOM 267 CG2 THR A 23 -0.759 20.227 5.050 1.00 0.00 C ATOM 0 H THR A 23 -0.784 18.065 2.804 1.00 0.00 H new ATOM 0 HA THR A 23 1.353 18.813 4.499 1.00 0.00 H new ATOM 0 HB THR A 23 -0.529 18.473 6.229 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.201 18.708 3.925 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.631 20.592 5.592 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.142 20.677 5.467 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.846 20.499 3.998 1.00 0.00 H new ATOM 275 N ALA A 24 0.102 15.788 4.926 1.00 0.00 N ATOM 276 CA ALA A 24 0.350 14.470 5.477 1.00 0.00 C ATOM 277 C ALA A 24 1.451 13.746 4.718 1.00 0.00 C ATOM 278 O ALA A 24 2.213 12.989 5.307 1.00 0.00 O ATOM 279 CB ALA A 24 -0.928 13.647 5.461 1.00 0.00 C ATOM 0 H ALA A 24 -0.762 15.856 4.387 1.00 0.00 H new ATOM 0 HA ALA A 24 0.683 14.596 6.507 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.730 12.659 5.877 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.690 14.147 6.059 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.282 13.544 4.435 1.00 0.00 H new ATOM 285 N LEU A 25 1.546 13.976 3.407 1.00 0.00 N ATOM 286 CA LEU A 25 2.564 13.331 2.599 1.00 0.00 C ATOM 287 C LEU A 25 3.924 13.943 2.897 1.00 0.00 C ATOM 288 O LEU A 25 4.892 13.236 3.170 1.00 0.00 O ATOM 289 CB LEU A 25 2.201 13.460 1.116 1.00 0.00 C ATOM 290 CG LEU A 25 3.355 13.252 0.148 1.00 0.00 C ATOM 291 CD1 LEU A 25 3.849 11.811 0.198 1.00 0.00 C ATOM 292 CD2 LEU A 25 2.941 13.625 -1.267 1.00 0.00 C ATOM 0 H LEU A 25 0.929 14.603 2.890 1.00 0.00 H new ATOM 0 HA LEU A 25 2.614 12.270 2.844 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.419 12.737 0.885 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.779 14.451 0.946 1.00 0.00 H new ATOM 0 HG LEU A 25 4.174 13.905 0.450 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.675 11.685 -0.502 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.190 11.578 1.207 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.036 11.138 -0.075 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.780 13.469 -1.945 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.103 13.001 -1.578 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.642 14.673 -1.294 1.00 0.00 H new ATOM 304 N ARG A 26 3.970 15.266 2.877 1.00 0.00 N ATOM 305 CA ARG A 26 5.173 16.004 3.177 1.00 0.00 C ATOM 306 C ARG A 26 5.610 15.722 4.616 1.00 0.00 C ATOM 307 O ARG A 26 6.707 16.095 5.025 1.00 0.00 O ATOM 308 CB ARG A 26 4.906 17.502 3.004 1.00 0.00 C ATOM 309 CG ARG A 26 6.113 18.388 3.266 1.00 0.00 C ATOM 310 CD ARG A 26 5.715 19.650 4.014 1.00 0.00 C ATOM 311 NE ARG A 26 4.591 20.329 3.373 1.00 0.00 N ATOM 312 CZ ARG A 26 3.788 21.189 3.995 1.00 0.00 C ATOM 313 NH1 ARG A 26 3.984 21.488 5.274 1.00 0.00 N ATOM 314 NH2 ARG A 26 2.785 21.754 3.337 1.00 0.00 N ATOM 0 H ARG A 26 3.168 15.854 2.651 1.00 0.00 H new ATOM 0 HA ARG A 26 5.966 15.694 2.497 1.00 0.00 H new ATOM 0 HB2 ARG A 26 4.552 17.681 1.989 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.101 17.796 3.678 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.853 17.837 3.845 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.583 18.656 2.320 1.00 0.00 H new ATOM 0 HD2 ARG A 26 5.449 19.396 5.040 1.00 0.00 H new ATOM 0 HD3 ARG A 26 6.568 20.327 4.064 1.00 0.00 H new ATOM 0 HE ARG A 26 4.411 20.132 2.389 1.00 0.00 H new ATOM 0 HH11 ARG A 26 4.754 21.058 5.786 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.365 22.148 5.744 1.00 0.00 H new ATOM 0 HH21 ARG A 26 2.629 21.529 2.354 1.00 0.00 H new ATOM 0 HH22 ARG A 26 2.169 22.413 3.814 1.00 0.00 H new ATOM 328 N GLU A 27 4.732 15.088 5.402 1.00 0.00 N ATOM 329 CA GLU A 27 5.044 14.805 6.794 1.00 0.00 C ATOM 330 C GLU A 27 4.851 13.335 7.179 1.00 0.00 C ATOM 331 O GLU A 27 5.830 12.601 7.312 1.00 0.00 O ATOM 332 CB GLU A 27 4.205 15.698 7.710 1.00 0.00 C ATOM 333 CG GLU A 27 5.033 16.472 8.722 1.00 0.00 C ATOM 334 CD GLU A 27 4.375 16.542 10.085 1.00 0.00 C ATOM 335 OE1 GLU A 27 3.360 17.256 10.217 1.00 0.00 O ATOM 336 OE2 GLU A 27 4.876 15.882 11.020 1.00 0.00 O ATOM 0 H GLU A 27 3.813 14.768 5.096 1.00 0.00 H new ATOM 0 HA GLU A 27 6.105 15.021 6.922 1.00 0.00 H new ATOM 0 HB2 GLU A 27 3.639 16.402 7.100 1.00 0.00 H new ATOM 0 HB3 GLU A 27 3.479 15.082 8.241 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.012 16.003 8.819 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.200 17.483 8.351 1.00 0.00 H new ATOM 343 N LYS A 28 3.598 12.905 7.410 1.00 0.00 N ATOM 344 CA LYS A 28 3.375 11.516 7.837 1.00 0.00 C ATOM 345 C LYS A 28 2.219 10.785 7.139 1.00 0.00 C ATOM 346 O LYS A 28 1.353 10.227 7.814 1.00 0.00 O ATOM 347 CB LYS A 28 3.171 11.464 9.350 1.00 0.00 C ATOM 348 CG LYS A 28 3.855 10.277 10.010 1.00 0.00 C ATOM 349 CD LYS A 28 5.370 10.418 9.985 1.00 0.00 C ATOM 350 CE LYS A 28 6.017 9.425 9.029 1.00 0.00 C ATOM 351 NZ LYS A 28 7.493 9.600 8.962 1.00 0.00 N ATOM 0 H LYS A 28 2.757 13.474 7.313 1.00 0.00 H new ATOM 0 HA LYS A 28 4.277 10.983 7.536 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.551 12.385 9.792 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.103 11.424 9.564 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.514 10.188 11.042 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.566 9.359 9.498 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.635 11.433 9.689 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.765 10.266 10.989 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.786 8.409 9.350 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.591 9.549 8.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.895 8.905 8.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.714 10.561 8.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.903 9.456 9.907 1.00 0.00 H new ATOM 365 N GLN A 29 2.215 10.733 5.814 1.00 0.00 N ATOM 366 CA GLN A 29 1.167 9.998 5.104 1.00 0.00 C ATOM 367 C GLN A 29 1.590 8.539 4.992 1.00 0.00 C ATOM 368 O GLN A 29 2.772 8.270 4.783 1.00 0.00 O ATOM 369 CB GLN A 29 0.903 10.604 3.715 1.00 0.00 C ATOM 370 CG GLN A 29 1.641 9.920 2.567 1.00 0.00 C ATOM 371 CD GLN A 29 3.150 9.928 2.735 1.00 0.00 C ATOM 372 OE1 GLN A 29 3.671 10.358 3.764 1.00 0.00 O ATOM 373 NE2 GLN A 29 3.864 9.456 1.716 1.00 0.00 N ATOM 0 H GLN A 29 2.909 11.180 5.215 1.00 0.00 H new ATOM 0 HA GLN A 29 0.233 10.068 5.662 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -0.168 10.565 3.515 1.00 0.00 H new ATOM 0 HB3 GLN A 29 1.185 11.657 3.734 1.00 0.00 H new ATOM 0 HG2 GLN A 29 1.297 8.889 2.486 1.00 0.00 H new ATOM 0 HG3 GLN A 29 1.384 10.417 1.631 1.00 0.00 H new ATOM 0 HE21 GLN A 29 3.393 9.109 0.881 1.00 0.00 H new ATOM 0 HE22 GLN A 29 4.882 9.441 1.770 1.00 0.00 H new ATOM 382 N ALA A 30 0.677 7.589 5.210 1.00 0.00 N ATOM 383 CA ALA A 30 1.060 6.185 5.182 1.00 0.00 C ATOM 384 C ALA A 30 0.712 5.445 3.885 1.00 0.00 C ATOM 385 O ALA A 30 -0.205 4.621 3.859 1.00 0.00 O ATOM 386 CB ALA A 30 0.443 5.456 6.362 1.00 0.00 C ATOM 0 H ALA A 30 -0.309 7.765 5.403 1.00 0.00 H new ATOM 0 HA ALA A 30 2.148 6.183 5.242 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.734 4.406 6.334 1.00 0.00 H new ATOM 0 HB2 ALA A 30 0.794 5.905 7.291 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.643 5.533 6.310 1.00 0.00 H new ATOM 392 N PRO A 31 1.499 5.648 2.815 1.00 0.00 N ATOM 393 CA PRO A 31 1.354 4.934 1.551 1.00 0.00 C ATOM 394 C PRO A 31 1.955 3.540 1.722 1.00 0.00 C ATOM 395 O PRO A 31 2.453 2.936 0.774 1.00 0.00 O ATOM 396 CB PRO A 31 2.159 5.767 0.541 1.00 0.00 C ATOM 397 CG PRO A 31 2.662 6.942 1.310 1.00 0.00 C ATOM 398 CD PRO A 31 2.666 6.526 2.752 1.00 0.00 C ATOM 0 HA PRO A 31 0.321 4.813 1.225 1.00 0.00 H new ATOM 0 HB2 PRO A 31 2.983 5.189 0.123 1.00 0.00 H new ATOM 0 HB3 PRO A 31 1.534 6.082 -0.295 1.00 0.00 H new ATOM 0 HG2 PRO A 31 3.663 7.222 0.983 1.00 0.00 H new ATOM 0 HG3 PRO A 31 2.022 7.811 1.157 1.00 0.00 H new ATOM 0 HD2 PRO A 31 3.584 6.005 3.024 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.572 7.379 3.424 1.00 0.00 H new ATOM 406 N GLU A 32 1.837 3.022 2.949 1.00 0.00 N ATOM 407 CA GLU A 32 2.296 1.684 3.283 1.00 0.00 C ATOM 408 C GLU A 32 1.109 0.765 3.545 1.00 0.00 C ATOM 409 O GLU A 32 0.809 -0.139 2.765 1.00 0.00 O ATOM 410 CB GLU A 32 3.227 1.711 4.502 1.00 0.00 C ATOM 411 CG GLU A 32 3.131 2.984 5.330 1.00 0.00 C ATOM 412 CD GLU A 32 4.227 3.086 6.375 1.00 0.00 C ATOM 413 OE1 GLU A 32 5.304 3.629 6.053 1.00 0.00 O ATOM 414 OE2 GLU A 32 4.005 2.624 7.514 1.00 0.00 O ATOM 0 H GLU A 32 1.420 3.524 3.733 1.00 0.00 H new ATOM 0 HA GLU A 32 2.859 1.297 2.433 1.00 0.00 H new ATOM 0 HB2 GLU A 32 2.997 0.857 5.140 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.256 1.588 4.163 1.00 0.00 H new ATOM 0 HG2 GLU A 32 3.184 3.848 4.668 1.00 0.00 H new ATOM 0 HG3 GLU A 32 2.160 3.020 5.823 1.00 0.00 H new ATOM 421 N LEU A 33 0.439 1.025 4.672 1.00 0.00 N ATOM 422 CA LEU A 33 -0.728 0.254 5.092 1.00 0.00 C ATOM 423 C LEU A 33 -1.964 1.144 5.248 1.00 0.00 C ATOM 424 O LEU A 33 -3.096 0.666 5.160 1.00 0.00 O ATOM 425 CB LEU A 33 -0.441 -0.468 6.412 1.00 0.00 C ATOM 426 CG LEU A 33 0.413 0.316 7.412 1.00 0.00 C ATOM 427 CD1 LEU A 33 -0.419 1.389 8.099 1.00 0.00 C ATOM 428 CD2 LEU A 33 1.028 -0.624 8.438 1.00 0.00 C ATOM 0 H LEU A 33 0.692 1.775 5.315 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.934 -0.480 4.313 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.391 -0.716 6.886 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.060 -1.410 6.191 1.00 0.00 H new ATOM 0 HG LEU A 33 1.220 0.806 6.867 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.205 1.936 8.806 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -0.811 2.079 7.352 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -1.247 0.922 8.632 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.632 -0.050 9.141 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.235 -1.142 8.978 1.00 0.00 H new ATOM 0 HD23 LEU A 33 1.658 -1.355 7.931 1.00 0.00 H new ATOM 440 N SER A 34 -1.745 2.441 5.482 1.00 0.00 N ATOM 441 CA SER A 34 -2.853 3.377 5.648 1.00 0.00 C ATOM 442 C SER A 34 -3.452 3.728 4.298 1.00 0.00 C ATOM 443 O SER A 34 -4.651 3.986 4.182 1.00 0.00 O ATOM 444 CB SER A 34 -2.392 4.646 6.362 1.00 0.00 C ATOM 445 OG SER A 34 -3.486 5.318 6.963 1.00 0.00 O ATOM 0 H SER A 34 -0.819 2.861 5.560 1.00 0.00 H new ATOM 0 HA SER A 34 -3.615 2.895 6.261 1.00 0.00 H new ATOM 0 HB2 SER A 34 -1.655 4.391 7.123 1.00 0.00 H new ATOM 0 HB3 SER A 34 -1.900 5.309 5.651 1.00 0.00 H new ATOM 0 HG SER A 34 -3.165 6.126 7.415 1.00 0.00 H new ATOM 451 N LEU A 35 -2.606 3.734 3.279 1.00 0.00 N ATOM 452 CA LEU A 35 -3.018 4.052 1.918 1.00 0.00 C ATOM 453 C LEU A 35 -4.223 3.245 1.463 1.00 0.00 C ATOM 454 O LEU A 35 -4.411 2.102 1.878 1.00 0.00 O ATOM 455 CB LEU A 35 -1.855 3.739 0.975 1.00 0.00 C ATOM 456 CG LEU A 35 -1.511 2.240 0.817 1.00 0.00 C ATOM 457 CD1 LEU A 35 -1.490 1.518 2.157 1.00 0.00 C ATOM 458 CD2 LEU A 35 -2.481 1.556 -0.134 1.00 0.00 C ATOM 0 H LEU A 35 -1.613 3.518 3.371 1.00 0.00 H new ATOM 0 HA LEU A 35 -3.295 5.106 1.898 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -2.088 4.146 -0.009 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.968 4.261 1.334 1.00 0.00 H new ATOM 0 HG LEU A 35 -0.508 2.186 0.394 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.244 0.468 2.001 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -0.740 1.974 2.804 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -2.470 1.595 2.627 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -2.217 0.503 -0.228 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -3.495 1.643 0.256 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -2.427 2.032 -1.113 1.00 0.00 H new ATOM 470 N SER A 36 -5.023 3.829 0.574 1.00 0.00 N ATOM 471 CA SER A 36 -6.177 3.165 0.024 1.00 0.00 C ATOM 472 C SER A 36 -5.884 2.841 -1.440 1.00 0.00 C ATOM 473 O SER A 36 -4.726 2.725 -1.834 1.00 0.00 O ATOM 474 CB SER A 36 -7.418 4.051 0.147 1.00 0.00 C ATOM 475 OG SER A 36 -8.604 3.273 0.130 1.00 0.00 O ATOM 0 H SER A 36 -4.880 4.776 0.222 1.00 0.00 H new ATOM 0 HA SER A 36 -6.379 2.246 0.574 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.369 4.625 1.072 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.439 4.769 -0.673 1.00 0.00 H new ATOM 0 HG SER A 36 -9.383 3.862 0.212 1.00 0.00 H new ATOM 481 N SER A 37 -6.920 2.687 -2.238 1.00 0.00 N ATOM 482 CA SER A 37 -6.743 2.366 -3.649 1.00 0.00 C ATOM 483 C SER A 37 -6.084 3.512 -4.425 1.00 0.00 C ATOM 484 O SER A 37 -5.029 3.330 -5.031 1.00 0.00 O ATOM 485 CB SER A 37 -8.092 2.023 -4.283 1.00 0.00 C ATOM 486 OG SER A 37 -8.433 0.667 -4.054 1.00 0.00 O ATOM 0 H SER A 37 -7.892 2.777 -1.941 1.00 0.00 H new ATOM 0 HA SER A 37 -6.078 1.504 -3.704 1.00 0.00 H new ATOM 0 HB2 SER A 37 -8.866 2.670 -3.871 1.00 0.00 H new ATOM 0 HB3 SER A 37 -8.053 2.215 -5.355 1.00 0.00 H new ATOM 0 HG SER A 37 -9.300 0.473 -4.468 1.00 0.00 H new ATOM 492 N GLN A 38 -6.724 4.681 -4.428 1.00 0.00 N ATOM 493 CA GLN A 38 -6.212 5.842 -5.162 1.00 0.00 C ATOM 494 C GLN A 38 -5.100 6.593 -4.426 1.00 0.00 C ATOM 495 O GLN A 38 -4.244 7.211 -5.060 1.00 0.00 O ATOM 496 CB GLN A 38 -7.352 6.812 -5.469 1.00 0.00 C ATOM 497 CG GLN A 38 -8.314 6.305 -6.531 1.00 0.00 C ATOM 498 CD GLN A 38 -8.119 6.992 -7.870 1.00 0.00 C ATOM 499 OE1 GLN A 38 -8.535 8.135 -8.060 1.00 0.00 O ATOM 500 NE2 GLN A 38 -7.486 6.296 -8.806 1.00 0.00 N ATOM 0 H GLN A 38 -7.598 4.851 -3.931 1.00 0.00 H new ATOM 0 HA GLN A 38 -5.778 5.449 -6.081 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -7.907 7.009 -4.552 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -6.931 7.762 -5.796 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -8.179 5.230 -6.655 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -9.338 6.461 -6.192 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -7.158 5.351 -8.605 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -7.327 6.706 -9.727 1.00 0.00 H new ATOM 509 N ASP A 39 -5.117 6.561 -3.099 1.00 0.00 N ATOM 510 CA ASP A 39 -4.107 7.269 -2.312 1.00 0.00 C ATOM 511 C ASP A 39 -2.698 6.790 -2.650 1.00 0.00 C ATOM 512 O ASP A 39 -1.810 7.586 -2.950 1.00 0.00 O ATOM 513 CB ASP A 39 -4.377 7.085 -0.815 1.00 0.00 C ATOM 514 CG ASP A 39 -4.636 8.400 -0.107 1.00 0.00 C ATOM 515 OD1 ASP A 39 -3.694 9.214 -0.008 1.00 0.00 O ATOM 516 OD2 ASP A 39 -5.779 8.615 0.348 1.00 0.00 O ATOM 0 H ASP A 39 -5.811 6.058 -2.546 1.00 0.00 H new ATOM 0 HA ASP A 39 -4.172 8.328 -2.563 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -5.237 6.429 -0.682 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -3.523 6.589 -0.353 1.00 0.00 H new ATOM 521 N LEU A 40 -2.512 5.480 -2.607 1.00 0.00 N ATOM 522 CA LEU A 40 -1.210 4.901 -2.917 1.00 0.00 C ATOM 523 C LEU A 40 -0.945 4.930 -4.417 1.00 0.00 C ATOM 524 O LEU A 40 0.201 5.039 -4.849 1.00 0.00 O ATOM 525 CB LEU A 40 -1.072 3.477 -2.378 1.00 0.00 C ATOM 526 CG LEU A 40 0.249 3.186 -1.642 1.00 0.00 C ATOM 527 CD1 LEU A 40 0.566 1.697 -1.684 1.00 0.00 C ATOM 528 CD2 LEU A 40 1.404 3.980 -2.245 1.00 0.00 C ATOM 0 H LEU A 40 -3.235 4.803 -2.364 1.00 0.00 H new ATOM 0 HA LEU A 40 -0.461 5.515 -2.417 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.901 3.280 -1.698 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.169 2.779 -3.209 1.00 0.00 H new ATOM 0 HG LEU A 40 0.125 3.495 -0.604 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.503 1.509 -1.159 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.238 1.140 -1.202 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.660 1.374 -2.721 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.323 3.753 -1.704 1.00 0.00 H new ATOM 0 HD22 LEU A 40 1.524 3.708 -3.294 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.192 5.046 -2.168 1.00 0.00 H new ATOM 540 N GLU A 41 -2.007 4.832 -5.210 1.00 0.00 N ATOM 541 CA GLU A 41 -1.873 4.852 -6.661 1.00 0.00 C ATOM 542 C GLU A 41 -1.265 6.171 -7.129 1.00 0.00 C ATOM 543 O GLU A 41 -0.233 6.187 -7.796 1.00 0.00 O ATOM 544 CB GLU A 41 -3.234 4.632 -7.326 1.00 0.00 C ATOM 545 CG GLU A 41 -3.293 3.381 -8.189 1.00 0.00 C ATOM 546 CD GLU A 41 -4.713 2.946 -8.490 1.00 0.00 C ATOM 547 OE1 GLU A 41 -5.325 3.516 -9.419 1.00 0.00 O ATOM 548 OE2 GLU A 41 -5.214 2.035 -7.798 1.00 0.00 O ATOM 0 H GLU A 41 -2.965 4.738 -4.874 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.205 4.042 -6.953 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -4.001 4.567 -6.554 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -3.473 5.500 -7.941 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -2.767 3.566 -9.126 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -2.768 2.570 -7.683 1.00 0.00 H new ATOM 555 N LEU A 42 -1.914 7.276 -6.779 1.00 0.00 N ATOM 556 CA LEU A 42 -1.435 8.598 -7.166 1.00 0.00 C ATOM 557 C LEU A 42 -0.089 8.903 -6.521 1.00 0.00 C ATOM 558 O LEU A 42 0.747 9.592 -7.106 1.00 0.00 O ATOM 559 CB LEU A 42 -2.457 9.667 -6.774 1.00 0.00 C ATOM 560 CG LEU A 42 -3.691 9.743 -7.673 1.00 0.00 C ATOM 561 CD1 LEU A 42 -4.618 10.858 -7.214 1.00 0.00 C ATOM 562 CD2 LEU A 42 -3.281 9.951 -9.123 1.00 0.00 C ATOM 0 H LEU A 42 -2.773 7.283 -6.228 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.306 8.607 -8.248 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -2.783 9.479 -5.751 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -1.963 10.639 -6.778 1.00 0.00 H new ATOM 0 HG LEU A 42 -4.229 8.798 -7.600 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -5.491 10.897 -7.866 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -4.938 10.667 -6.190 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -4.090 11.811 -7.257 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.172 10.003 -9.749 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -2.720 10.881 -9.213 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -2.657 9.118 -9.448 1.00 0.00 H new ATOM 574 N VAL A 43 0.122 8.383 -5.317 1.00 0.00 N ATOM 575 CA VAL A 43 1.377 8.603 -4.606 1.00 0.00 C ATOM 576 C VAL A 43 2.505 7.780 -5.227 1.00 0.00 C ATOM 577 O VAL A 43 3.650 8.229 -5.289 1.00 0.00 O ATOM 578 CB VAL A 43 1.243 8.260 -3.106 1.00 0.00 C ATOM 579 CG1 VAL A 43 2.599 8.298 -2.414 1.00 0.00 C ATOM 580 CG2 VAL A 43 0.273 9.214 -2.429 1.00 0.00 C ATOM 0 H VAL A 43 -0.555 7.809 -4.815 1.00 0.00 H new ATOM 0 HA VAL A 43 1.620 9.662 -4.696 1.00 0.00 H new ATOM 0 HB VAL A 43 0.850 7.247 -3.023 1.00 0.00 H new ATOM 0 HG11 VAL A 43 2.476 8.053 -1.359 1.00 0.00 H new ATOM 0 HG12 VAL A 43 3.266 7.572 -2.880 1.00 0.00 H new ATOM 0 HG13 VAL A 43 3.027 9.296 -2.507 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.190 8.959 -1.373 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.639 10.236 -2.528 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.706 9.132 -2.900 1.00 0.00 H new ATOM 590 N THR A 44 2.176 6.577 -5.689 1.00 0.00 N ATOM 591 CA THR A 44 3.168 5.702 -6.307 1.00 0.00 C ATOM 592 C THR A 44 3.694 6.304 -7.607 1.00 0.00 C ATOM 593 O THR A 44 4.810 6.006 -8.033 1.00 0.00 O ATOM 594 CB THR A 44 2.578 4.320 -6.584 1.00 0.00 C ATOM 595 OG1 THR A 44 1.223 4.419 -6.980 1.00 0.00 O ATOM 596 CG2 THR A 44 2.639 3.389 -5.392 1.00 0.00 C ATOM 0 H THR A 44 1.234 6.187 -5.648 1.00 0.00 H new ATOM 0 HA THR A 44 3.996 5.599 -5.606 1.00 0.00 H new ATOM 0 HB THR A 44 3.193 3.904 -7.382 1.00 0.00 H new ATOM 0 HG1 THR A 44 0.648 4.397 -6.187 1.00 0.00 H new ATOM 0 HG21 THR A 44 2.203 2.426 -5.659 1.00 0.00 H new ATOM 0 HG22 THR A 44 3.678 3.247 -5.094 1.00 0.00 H new ATOM 0 HG23 THR A 44 2.080 3.822 -4.563 1.00 0.00 H new ATOM 604 N LYS A 45 2.889 7.165 -8.223 1.00 0.00 N ATOM 605 CA LYS A 45 3.269 7.824 -9.457 1.00 0.00 C ATOM 606 C LYS A 45 3.929 9.153 -9.137 1.00 0.00 C ATOM 607 O LYS A 45 4.425 9.845 -10.027 1.00 0.00 O ATOM 608 CB LYS A 45 2.045 8.039 -10.351 1.00 0.00 C ATOM 609 CG LYS A 45 2.000 7.113 -11.555 1.00 0.00 C ATOM 610 CD LYS A 45 0.572 6.861 -12.011 1.00 0.00 C ATOM 611 CE LYS A 45 0.392 5.440 -12.521 1.00 0.00 C ATOM 612 NZ LYS A 45 -0.963 5.225 -13.099 1.00 0.00 N ATOM 0 H LYS A 45 1.963 7.420 -7.880 1.00 0.00 H new ATOM 0 HA LYS A 45 3.975 7.192 -9.995 1.00 0.00 H new ATOM 0 HB2 LYS A 45 1.142 7.894 -9.758 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.036 9.072 -10.698 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.572 7.550 -12.373 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.476 6.165 -11.304 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -0.113 7.041 -11.182 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.311 7.567 -12.799 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.147 5.227 -13.278 1.00 0.00 H new ATOM 0 HE3 LYS A 45 0.553 4.738 -11.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -1.045 4.244 -13.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -1.683 5.403 -12.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -1.108 5.877 -13.896 1.00 0.00 H new ATOM 626 N GLU A 46 3.965 9.489 -7.848 1.00 0.00 N ATOM 627 CA GLU A 46 4.607 10.713 -7.418 1.00 0.00 C ATOM 628 C GLU A 46 6.072 10.419 -7.162 1.00 0.00 C ATOM 629 O GLU A 46 6.534 10.385 -6.025 1.00 0.00 O ATOM 630 CB GLU A 46 3.942 11.262 -6.153 1.00 0.00 C ATOM 631 CG GLU A 46 2.714 12.115 -6.431 1.00 0.00 C ATOM 632 CD GLU A 46 2.989 13.238 -7.411 1.00 0.00 C ATOM 633 OE1 GLU A 46 3.531 14.280 -6.984 1.00 0.00 O ATOM 634 OE2 GLU A 46 2.661 13.078 -8.606 1.00 0.00 O ATOM 0 H GLU A 46 3.559 8.932 -7.096 1.00 0.00 H new ATOM 0 HA GLU A 46 4.509 11.471 -8.195 1.00 0.00 H new ATOM 0 HB2 GLU A 46 3.657 10.428 -5.511 1.00 0.00 H new ATOM 0 HB3 GLU A 46 4.669 11.856 -5.599 1.00 0.00 H new ATOM 0 HG2 GLU A 46 1.919 11.482 -6.825 1.00 0.00 H new ATOM 0 HG3 GLU A 46 2.351 12.537 -5.494 1.00 0.00 H new ATOM 641 N ASP A 47 6.776 10.148 -8.248 1.00 0.00 N ATOM 642 CA ASP A 47 8.188 9.778 -8.188 1.00 0.00 C ATOM 643 C ASP A 47 9.021 10.815 -7.429 1.00 0.00 C ATOM 644 O ASP A 47 8.573 11.935 -7.183 1.00 0.00 O ATOM 645 CB ASP A 47 8.742 9.605 -9.604 1.00 0.00 C ATOM 646 CG ASP A 47 8.638 8.172 -10.094 1.00 0.00 C ATOM 647 OD1 ASP A 47 7.501 7.678 -10.244 1.00 0.00 O ATOM 648 OD2 ASP A 47 9.694 7.546 -10.328 1.00 0.00 O ATOM 0 H ASP A 47 6.392 10.177 -9.193 1.00 0.00 H new ATOM 0 HA ASP A 47 8.258 8.835 -7.645 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.200 10.260 -10.286 1.00 0.00 H new ATOM 0 HB3 ASP A 47 9.786 9.918 -9.624 1.00 0.00 H new ATOM 653 N PRO A 48 10.246 10.419 -7.020 1.00 0.00 N ATOM 654 CA PRO A 48 11.171 11.264 -6.245 1.00 0.00 C ATOM 655 C PRO A 48 11.369 12.677 -6.797 1.00 0.00 C ATOM 656 O PRO A 48 11.969 13.519 -6.126 1.00 0.00 O ATOM 657 CB PRO A 48 12.502 10.492 -6.289 1.00 0.00 C ATOM 658 CG PRO A 48 12.293 9.369 -7.250 1.00 0.00 C ATOM 659 CD PRO A 48 10.821 9.089 -7.250 1.00 0.00 C ATOM 0 HA PRO A 48 10.771 11.430 -5.245 1.00 0.00 H new ATOM 0 HB2 PRO A 48 13.317 11.138 -6.615 1.00 0.00 H new ATOM 0 HB3 PRO A 48 12.768 10.116 -5.301 1.00 0.00 H new ATOM 0 HG2 PRO A 48 12.638 9.641 -8.248 1.00 0.00 H new ATOM 0 HG3 PRO A 48 12.857 8.487 -6.947 1.00 0.00 H new ATOM 0 HD2 PRO A 48 10.489 8.661 -8.196 1.00 0.00 H new ATOM 0 HD3 PRO A 48 10.542 8.385 -6.466 1.00 0.00 H new ATOM 667 N LYS A 49 10.852 12.960 -7.986 1.00 0.00 N ATOM 668 CA LYS A 49 10.977 14.295 -8.554 1.00 0.00 C ATOM 669 C LYS A 49 9.906 15.207 -7.960 1.00 0.00 C ATOM 670 O LYS A 49 10.195 16.295 -7.440 1.00 0.00 O ATOM 671 CB LYS A 49 10.844 14.245 -10.078 1.00 0.00 C ATOM 672 CG LYS A 49 11.815 15.160 -10.807 1.00 0.00 C ATOM 673 CD LYS A 49 11.087 16.263 -11.560 1.00 0.00 C ATOM 674 CE LYS A 49 10.843 15.878 -13.009 1.00 0.00 C ATOM 675 NZ LYS A 49 12.044 16.114 -13.857 1.00 0.00 N ATOM 0 H LYS A 49 10.348 12.292 -8.569 1.00 0.00 H new ATOM 0 HA LYS A 49 11.962 14.692 -8.310 1.00 0.00 H new ATOM 0 HB2 LYS A 49 11.002 13.220 -10.414 1.00 0.00 H new ATOM 0 HB3 LYS A 49 9.825 14.517 -10.354 1.00 0.00 H new ATOM 0 HG2 LYS A 49 12.506 15.603 -10.090 1.00 0.00 H new ATOM 0 HG3 LYS A 49 12.412 14.575 -11.506 1.00 0.00 H new ATOM 0 HD2 LYS A 49 10.135 16.471 -11.072 1.00 0.00 H new ATOM 0 HD3 LYS A 49 11.673 17.181 -11.520 1.00 0.00 H new ATOM 0 HE2 LYS A 49 10.562 14.826 -13.063 1.00 0.00 H new ATOM 0 HE3 LYS A 49 10.004 16.453 -13.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 11.836 15.839 -14.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 12.298 17.122 -13.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 12.839 15.546 -13.499 1.00 0.00 H new ATOM 689 N ALA A 50 8.672 14.712 -7.961 1.00 0.00 N ATOM 690 CA ALA A 50 7.569 15.438 -7.363 1.00 0.00 C ATOM 691 C ALA A 50 7.527 15.129 -5.885 1.00 0.00 C ATOM 692 O ALA A 50 7.196 15.981 -5.061 1.00 0.00 O ATOM 693 CB ALA A 50 6.250 15.083 -8.035 1.00 0.00 C ATOM 0 H ALA A 50 8.416 13.813 -8.369 1.00 0.00 H new ATOM 0 HA ALA A 50 7.721 16.508 -7.505 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.441 15.642 -7.566 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.301 15.337 -9.094 1.00 0.00 H new ATOM 0 HB3 ALA A 50 6.063 14.015 -7.927 1.00 0.00 H new ATOM 699 N LEU A 51 7.913 13.901 -5.552 1.00 0.00 N ATOM 700 CA LEU A 51 7.972 13.478 -4.173 1.00 0.00 C ATOM 701 C LEU A 51 8.862 14.452 -3.426 1.00 0.00 C ATOM 702 O LEU A 51 8.535 14.913 -2.338 1.00 0.00 O ATOM 703 CB LEU A 51 8.533 12.050 -4.068 1.00 0.00 C ATOM 704 CG LEU A 51 7.833 11.138 -3.053 1.00 0.00 C ATOM 705 CD1 LEU A 51 7.563 9.766 -3.654 1.00 0.00 C ATOM 706 CD2 LEU A 51 8.673 11.007 -1.791 1.00 0.00 C ATOM 0 H LEU A 51 8.188 13.186 -6.226 1.00 0.00 H new ATOM 0 HA LEU A 51 6.972 13.470 -3.740 1.00 0.00 H new ATOM 0 HB2 LEU A 51 8.475 11.582 -5.051 1.00 0.00 H new ATOM 0 HB3 LEU A 51 9.589 12.112 -3.807 1.00 0.00 H new ATOM 0 HG LEU A 51 6.876 11.590 -2.791 1.00 0.00 H new ATOM 0 HD11 LEU A 51 7.066 9.137 -2.916 1.00 0.00 H new ATOM 0 HD12 LEU A 51 6.923 9.872 -4.530 1.00 0.00 H new ATOM 0 HD13 LEU A 51 8.506 9.305 -3.947 1.00 0.00 H new ATOM 0 HD21 LEU A 51 8.163 10.357 -1.080 1.00 0.00 H new ATOM 0 HD22 LEU A 51 9.643 10.579 -2.043 1.00 0.00 H new ATOM 0 HD23 LEU A 51 8.815 11.991 -1.345 1.00 0.00 H new ATOM 718 N ALA A 52 9.997 14.780 -4.038 1.00 0.00 N ATOM 719 CA ALA A 52 10.936 15.713 -3.440 1.00 0.00 C ATOM 720 C ALA A 52 10.211 16.949 -2.939 1.00 0.00 C ATOM 721 O ALA A 52 10.183 17.217 -1.742 1.00 0.00 O ATOM 722 CB ALA A 52 12.010 16.100 -4.443 1.00 0.00 C ATOM 0 H ALA A 52 10.284 14.412 -4.945 1.00 0.00 H new ATOM 0 HA ALA A 52 11.414 15.225 -2.591 1.00 0.00 H new ATOM 0 HB1 ALA A 52 12.706 16.800 -3.979 1.00 0.00 H new ATOM 0 HB2 ALA A 52 12.550 15.208 -4.760 1.00 0.00 H new ATOM 0 HB3 ALA A 52 11.546 16.571 -5.310 1.00 0.00 H new ATOM 728 N VAL A 53 9.626 17.707 -3.862 1.00 0.00 N ATOM 729 CA VAL A 53 8.914 18.917 -3.458 1.00 0.00 C ATOM 730 C VAL A 53 7.780 18.576 -2.480 1.00 0.00 C ATOM 731 O VAL A 53 7.817 18.998 -1.326 1.00 0.00 O ATOM 732 CB VAL A 53 8.368 19.718 -4.668 1.00 0.00 C ATOM 733 CG1 VAL A 53 7.654 18.809 -5.658 1.00 0.00 C ATOM 734 CG2 VAL A 53 7.448 20.839 -4.201 1.00 0.00 C ATOM 0 H VAL A 53 9.628 17.515 -4.864 1.00 0.00 H new ATOM 0 HA VAL A 53 9.638 19.557 -2.954 1.00 0.00 H new ATOM 0 HB VAL A 53 9.219 20.164 -5.183 1.00 0.00 H new ATOM 0 HG11 VAL A 53 7.283 19.402 -6.494 1.00 0.00 H new ATOM 0 HG12 VAL A 53 8.350 18.056 -6.027 1.00 0.00 H new ATOM 0 HG13 VAL A 53 6.817 18.318 -5.162 1.00 0.00 H new ATOM 0 HG21 VAL A 53 7.076 21.388 -5.066 1.00 0.00 H new ATOM 0 HG22 VAL A 53 6.608 20.415 -3.652 1.00 0.00 H new ATOM 0 HG23 VAL A 53 8.001 21.517 -3.551 1.00 0.00 H new ATOM 744 N ALA A 54 6.763 17.832 -2.935 1.00 0.00 N ATOM 745 CA ALA A 54 5.626 17.469 -2.076 1.00 0.00 C ATOM 746 C ALA A 54 6.068 16.876 -0.750 1.00 0.00 C ATOM 747 O ALA A 54 5.279 16.787 0.188 1.00 0.00 O ATOM 748 CB ALA A 54 4.703 16.504 -2.808 1.00 0.00 C ATOM 0 H ALA A 54 6.703 17.471 -3.887 1.00 0.00 H new ATOM 0 HA ALA A 54 5.085 18.388 -1.850 1.00 0.00 H new ATOM 0 HB1 ALA A 54 3.865 16.242 -2.162 1.00 0.00 H new ATOM 0 HB2 ALA A 54 4.328 16.977 -3.716 1.00 0.00 H new ATOM 0 HB3 ALA A 54 5.255 15.601 -3.071 1.00 0.00 H new ATOM 754 N LEU A 55 7.327 16.491 -0.665 1.00 0.00 N ATOM 755 CA LEU A 55 7.855 15.937 0.552 1.00 0.00 C ATOM 756 C LEU A 55 9.142 16.601 0.882 1.00 0.00 C ATOM 757 O LEU A 55 10.068 15.965 1.360 1.00 0.00 O ATOM 758 CB LEU A 55 8.038 14.446 0.411 1.00 0.00 C ATOM 759 CG LEU A 55 6.736 13.748 0.131 1.00 0.00 C ATOM 760 CD1 LEU A 55 6.472 13.707 -1.361 1.00 0.00 C ATOM 761 CD2 LEU A 55 6.736 12.352 0.731 1.00 0.00 C ATOM 0 H LEU A 55 7.999 16.555 -1.430 1.00 0.00 H new ATOM 0 HA LEU A 55 7.152 16.114 1.366 1.00 0.00 H new ATOM 0 HB2 LEU A 55 8.741 14.241 -0.396 1.00 0.00 H new ATOM 0 HB3 LEU A 55 8.476 14.045 1.325 1.00 0.00 H new ATOM 0 HG LEU A 55 5.929 14.310 0.601 1.00 0.00 H new ATOM 0 HD11 LEU A 55 5.526 13.199 -1.549 1.00 0.00 H new ATOM 0 HD12 LEU A 55 6.421 14.724 -1.750 1.00 0.00 H new ATOM 0 HD13 LEU A 55 7.279 13.168 -1.859 1.00 0.00 H new ATOM 0 HD21 LEU A 55 5.785 11.864 0.517 1.00 0.00 H new ATOM 0 HD22 LEU A 55 7.549 11.769 0.297 1.00 0.00 H new ATOM 0 HD23 LEU A 55 6.874 12.420 1.810 1.00 0.00 H new ATOM 773 N ASN A 56 9.231 17.865 0.515 1.00 0.00 N ATOM 774 CA ASN A 56 10.432 18.629 0.668 1.00 0.00 C ATOM 775 C ASN A 56 11.240 18.240 1.907 1.00 0.00 C ATOM 776 O ASN A 56 11.132 18.802 2.995 1.00 0.00 O ATOM 777 CB ASN A 56 10.034 20.097 0.645 1.00 0.00 C ATOM 778 CG ASN A 56 9.687 20.665 2.007 1.00 0.00 C ATOM 779 OD1 ASN A 56 8.412 20.582 2.362 1.00 0.00 O flip ATOM 780 ND2 ASN A 56 10.550 21.171 2.723 1.00 0.00 N flip ATOM 0 H ASN A 56 8.459 18.386 0.099 1.00 0.00 H new ATOM 0 HA ASN A 56 11.116 18.417 -0.154 1.00 0.00 H new ATOM 0 HB2 ASN A 56 10.852 20.678 0.219 1.00 0.00 H new ATOM 0 HB3 ASN A 56 9.177 20.220 -0.017 1.00 0.00 H new ATOM 0 HD21 ASN A 56 11.518 21.211 2.404 1.00 0.00 H new ATOM 0 HD22 ASN A 56 10.297 21.551 3.635 1.00 0.00 H new ATOM 787 N TRP A 57 12.073 17.257 1.639 1.00 0.00 N ATOM 788 CA TRP A 57 12.998 16.665 2.589 1.00 0.00 C ATOM 789 C TRP A 57 14.270 16.353 1.839 1.00 0.00 C ATOM 790 O TRP A 57 14.438 16.792 0.701 1.00 0.00 O ATOM 791 CB TRP A 57 12.469 15.378 3.212 1.00 0.00 C ATOM 792 CG TRP A 57 11.004 15.330 3.496 1.00 0.00 C ATOM 793 CD1 TRP A 57 10.169 16.326 3.911 1.00 0.00 C ATOM 794 CD2 TRP A 57 10.214 14.165 3.380 1.00 0.00 C ATOM 795 NE1 TRP A 57 8.878 15.835 4.019 1.00 0.00 N ATOM 796 CE2 TRP A 57 8.896 14.500 3.708 1.00 0.00 C ATOM 797 CE3 TRP A 57 10.516 12.865 3.015 1.00 0.00 C ATOM 798 CZ2 TRP A 57 7.871 13.564 3.680 1.00 0.00 C ATOM 799 CZ3 TRP A 57 9.506 11.933 2.988 1.00 0.00 C ATOM 800 CH2 TRP A 57 8.197 12.286 3.318 1.00 0.00 C ATOM 0 H TRP A 57 12.128 16.829 0.715 1.00 0.00 H new ATOM 0 HA TRP A 57 13.153 17.371 3.404 1.00 0.00 H new ATOM 0 HB2 TRP A 57 12.715 14.550 2.547 1.00 0.00 H new ATOM 0 HB3 TRP A 57 13.004 15.206 4.146 1.00 0.00 H new ATOM 0 HD1 TRP A 57 10.469 17.342 4.123 1.00 0.00 H new ATOM 0 HE1 TRP A 57 8.054 16.375 4.285 1.00 0.00 H new ATOM 0 HE3 TRP A 57 11.527 12.588 2.756 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 6.857 13.834 3.934 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 9.729 10.914 2.708 1.00 0.00 H new ATOM 0 HH2 TRP A 57 7.424 11.533 3.287 1.00 0.00 H new ATOM 811 N ASP A 58 15.159 15.572 2.429 1.00 0.00 N ATOM 812 CA ASP A 58 16.376 15.207 1.735 1.00 0.00 C ATOM 813 C ASP A 58 16.030 14.370 0.498 1.00 0.00 C ATOM 814 O ASP A 58 14.910 14.430 -0.010 1.00 0.00 O ATOM 815 CB ASP A 58 17.309 14.430 2.670 1.00 0.00 C ATOM 816 CG ASP A 58 18.765 14.806 2.481 1.00 0.00 C ATOM 817 OD1 ASP A 58 19.356 14.398 1.460 1.00 0.00 O ATOM 818 OD2 ASP A 58 19.315 15.509 3.355 1.00 0.00 O ATOM 0 H ASP A 58 15.062 15.186 3.368 1.00 0.00 H new ATOM 0 HA ASP A 58 16.893 16.112 1.416 1.00 0.00 H new ATOM 0 HB2 ASP A 58 17.020 14.617 3.704 1.00 0.00 H new ATOM 0 HB3 ASP A 58 17.187 13.361 2.494 1.00 0.00 H new ATOM 823 N ILE A 59 16.982 13.576 0.043 1.00 0.00 N ATOM 824 CA ILE A 59 16.780 12.699 -1.106 1.00 0.00 C ATOM 825 C ILE A 59 16.544 11.258 -0.676 1.00 0.00 C ATOM 826 O ILE A 59 15.527 10.643 -0.996 1.00 0.00 O ATOM 827 CB ILE A 59 18.000 12.700 -2.010 1.00 0.00 C ATOM 828 CG1 ILE A 59 18.470 14.127 -2.294 1.00 0.00 C ATOM 829 CG2 ILE A 59 17.715 11.950 -3.303 1.00 0.00 C ATOM 830 CD1 ILE A 59 17.511 14.922 -3.157 1.00 0.00 C ATOM 0 H ILE A 59 17.914 13.517 0.454 1.00 0.00 H new ATOM 0 HA ILE A 59 15.906 13.082 -1.633 1.00 0.00 H new ATOM 0 HB ILE A 59 18.806 12.181 -1.491 1.00 0.00 H new ATOM 0 HG12 ILE A 59 18.612 14.649 -1.348 1.00 0.00 H new ATOM 0 HG13 ILE A 59 19.442 14.089 -2.786 1.00 0.00 H new ATOM 0 HG21 ILE A 59 18.603 11.964 -3.935 1.00 0.00 H new ATOM 0 HG22 ILE A 59 17.449 10.918 -3.074 1.00 0.00 H new ATOM 0 HG23 ILE A 59 16.889 12.430 -3.828 1.00 0.00 H new ATOM 0 HD11 ILE A 59 17.910 15.924 -3.316 1.00 0.00 H new ATOM 0 HD12 ILE A 59 17.388 14.423 -4.118 1.00 0.00 H new ATOM 0 HD13 ILE A 59 16.545 14.992 -2.658 1.00 0.00 H new ATOM 842 N LYS A 60 17.527 10.743 0.056 1.00 0.00 N ATOM 843 CA LYS A 60 17.493 9.378 0.559 1.00 0.00 C ATOM 844 C LYS A 60 16.437 9.243 1.637 1.00 0.00 C ATOM 845 O LYS A 60 15.926 8.154 1.890 1.00 0.00 O ATOM 846 CB LYS A 60 18.862 8.979 1.111 1.00 0.00 C ATOM 847 CG LYS A 60 19.816 8.451 0.051 1.00 0.00 C ATOM 848 CD LYS A 60 20.467 9.583 -0.729 1.00 0.00 C ATOM 849 CE LYS A 60 20.524 9.275 -2.215 1.00 0.00 C ATOM 850 NZ LYS A 60 20.998 10.444 -3.008 1.00 0.00 N ATOM 0 H LYS A 60 18.367 11.260 0.316 1.00 0.00 H new ATOM 0 HA LYS A 60 17.242 8.711 -0.266 1.00 0.00 H new ATOM 0 HB2 LYS A 60 19.314 9.844 1.597 1.00 0.00 H new ATOM 0 HB3 LYS A 60 18.727 8.217 1.878 1.00 0.00 H new ATOM 0 HG2 LYS A 60 20.587 7.844 0.525 1.00 0.00 H new ATOM 0 HG3 LYS A 60 19.274 7.800 -0.635 1.00 0.00 H new ATOM 0 HD2 LYS A 60 19.908 10.505 -0.569 1.00 0.00 H new ATOM 0 HD3 LYS A 60 21.476 9.752 -0.353 1.00 0.00 H new ATOM 0 HE2 LYS A 60 21.189 8.428 -2.385 1.00 0.00 H new ATOM 0 HE3 LYS A 60 19.534 8.978 -2.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 21.022 10.192 -4.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 20.350 11.245 -2.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 21.953 10.712 -2.695 1.00 0.00 H new ATOM 864 N LYS A 61 16.096 10.365 2.255 1.00 0.00 N ATOM 865 CA LYS A 61 15.084 10.378 3.288 1.00 0.00 C ATOM 866 C LYS A 61 13.701 10.258 2.664 1.00 0.00 C ATOM 867 O LYS A 61 12.852 9.507 3.152 1.00 0.00 O ATOM 868 CB LYS A 61 15.177 11.663 4.114 1.00 0.00 C ATOM 869 CG LYS A 61 14.639 11.519 5.528 1.00 0.00 C ATOM 870 CD LYS A 61 13.123 11.608 5.559 1.00 0.00 C ATOM 871 CE LYS A 61 12.598 11.665 6.985 1.00 0.00 C ATOM 872 NZ LYS A 61 11.245 12.284 7.056 1.00 0.00 N ATOM 0 H LYS A 61 16.509 11.276 2.055 1.00 0.00 H new ATOM 0 HA LYS A 61 15.252 9.528 3.949 1.00 0.00 H new ATOM 0 HB2 LYS A 61 16.219 11.980 4.161 1.00 0.00 H new ATOM 0 HB3 LYS A 61 14.627 12.453 3.604 1.00 0.00 H new ATOM 0 HG2 LYS A 61 14.957 10.563 5.944 1.00 0.00 H new ATOM 0 HG3 LYS A 61 15.063 12.298 6.161 1.00 0.00 H new ATOM 0 HD2 LYS A 61 12.798 12.495 5.015 1.00 0.00 H new ATOM 0 HD3 LYS A 61 12.696 10.746 5.047 1.00 0.00 H new ATOM 0 HE2 LYS A 61 12.558 10.657 7.397 1.00 0.00 H new ATOM 0 HE3 LYS A 61 13.291 12.235 7.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 10.924 12.304 8.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 11.288 13.255 6.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 10.578 11.726 6.486 1.00 0.00 H new ATOM 886 N THR A 62 13.466 11.004 1.583 1.00 0.00 N ATOM 887 CA THR A 62 12.166 10.977 0.920 1.00 0.00 C ATOM 888 C THR A 62 11.977 9.667 0.181 1.00 0.00 C ATOM 889 O THR A 62 10.865 9.142 0.109 1.00 0.00 O ATOM 890 CB THR A 62 12.049 12.156 -0.049 1.00 0.00 C ATOM 891 OG1 THR A 62 10.735 12.255 -0.564 1.00 0.00 O ATOM 892 CG2 THR A 62 12.998 12.068 -1.226 1.00 0.00 C ATOM 0 H THR A 62 14.151 11.626 1.154 1.00 0.00 H new ATOM 0 HA THR A 62 11.385 11.062 1.675 1.00 0.00 H new ATOM 0 HB THR A 62 12.311 13.035 0.540 1.00 0.00 H new ATOM 0 HG1 THR A 62 10.771 12.329 -1.541 1.00 0.00 H new ATOM 0 HG21 THR A 62 12.860 12.936 -1.870 1.00 0.00 H new ATOM 0 HG22 THR A 62 14.026 12.045 -0.864 1.00 0.00 H new ATOM 0 HG23 THR A 62 12.792 11.160 -1.792 1.00 0.00 H new ATOM 900 N GLU A 63 13.063 9.124 -0.359 1.00 0.00 N ATOM 901 CA GLU A 63 12.982 7.869 -1.070 1.00 0.00 C ATOM 902 C GLU A 63 12.756 6.722 -0.097 1.00 0.00 C ATOM 903 O GLU A 63 12.032 5.777 -0.396 1.00 0.00 O ATOM 904 CB GLU A 63 14.255 7.634 -1.888 1.00 0.00 C ATOM 905 CG GLU A 63 14.018 7.616 -3.389 1.00 0.00 C ATOM 906 CD GLU A 63 14.784 6.508 -4.087 1.00 0.00 C ATOM 907 OE1 GLU A 63 14.384 5.334 -3.951 1.00 0.00 O ATOM 908 OE2 GLU A 63 15.784 6.818 -4.770 1.00 0.00 O ATOM 0 H GLU A 63 13.996 9.533 -0.315 1.00 0.00 H new ATOM 0 HA GLU A 63 12.135 7.914 -1.755 1.00 0.00 H new ATOM 0 HB2 GLU A 63 14.978 8.415 -1.652 1.00 0.00 H new ATOM 0 HB3 GLU A 63 14.700 6.686 -1.587 1.00 0.00 H new ATOM 0 HG2 GLU A 63 12.952 7.494 -3.583 1.00 0.00 H new ATOM 0 HG3 GLU A 63 14.311 8.577 -3.811 1.00 0.00 H new ATOM 915 N THR A 64 13.388 6.813 1.072 1.00 0.00 N ATOM 916 CA THR A 64 13.255 5.783 2.094 1.00 0.00 C ATOM 917 C THR A 64 11.812 5.687 2.575 1.00 0.00 C ATOM 918 O THR A 64 11.316 4.597 2.859 1.00 0.00 O ATOM 919 CB THR A 64 14.190 6.071 3.273 1.00 0.00 C ATOM 920 OG1 THR A 64 15.545 5.948 2.877 1.00 0.00 O ATOM 921 CG2 THR A 64 13.975 5.148 4.454 1.00 0.00 C ATOM 0 H THR A 64 13.996 7.590 1.332 1.00 0.00 H new ATOM 0 HA THR A 64 13.537 4.827 1.653 1.00 0.00 H new ATOM 0 HB THR A 64 13.955 7.089 3.583 1.00 0.00 H new ATOM 0 HG1 THR A 64 15.710 6.517 2.096 1.00 0.00 H new ATOM 0 HG21 THR A 64 14.671 5.409 5.251 1.00 0.00 H new ATOM 0 HG22 THR A 64 12.952 5.253 4.816 1.00 0.00 H new ATOM 0 HG23 THR A 64 14.147 4.117 4.146 1.00 0.00 H new ATOM 929 N VAL A 65 11.131 6.829 2.646 1.00 0.00 N ATOM 930 CA VAL A 65 9.742 6.848 3.070 1.00 0.00 C ATOM 931 C VAL A 65 8.891 6.185 2.002 1.00 0.00 C ATOM 932 O VAL A 65 7.954 5.447 2.303 1.00 0.00 O ATOM 933 CB VAL A 65 9.245 8.289 3.320 1.00 0.00 C ATOM 934 CG1 VAL A 65 7.755 8.305 3.632 1.00 0.00 C ATOM 935 CG2 VAL A 65 10.036 8.929 4.451 1.00 0.00 C ATOM 0 H VAL A 65 11.519 7.744 2.416 1.00 0.00 H new ATOM 0 HA VAL A 65 9.659 6.303 4.010 1.00 0.00 H new ATOM 0 HB VAL A 65 9.403 8.869 2.411 1.00 0.00 H new ATOM 0 HG11 VAL A 65 7.430 9.331 3.804 1.00 0.00 H new ATOM 0 HG12 VAL A 65 7.203 7.886 2.791 1.00 0.00 H new ATOM 0 HG13 VAL A 65 7.564 7.710 4.525 1.00 0.00 H new ATOM 0 HG21 VAL A 65 9.676 9.944 4.617 1.00 0.00 H new ATOM 0 HG22 VAL A 65 9.907 8.344 5.362 1.00 0.00 H new ATOM 0 HG23 VAL A 65 11.093 8.958 4.185 1.00 0.00 H new ATOM 945 N GLN A 66 9.257 6.427 0.747 1.00 0.00 N ATOM 946 CA GLN A 66 8.559 5.835 -0.379 1.00 0.00 C ATOM 947 C GLN A 66 8.862 4.337 -0.468 1.00 0.00 C ATOM 948 O GLN A 66 7.984 3.525 -0.780 1.00 0.00 O ATOM 949 CB GLN A 66 8.962 6.543 -1.678 1.00 0.00 C ATOM 950 CG GLN A 66 8.567 5.793 -2.941 1.00 0.00 C ATOM 951 CD GLN A 66 7.077 5.530 -3.022 1.00 0.00 C ATOM 952 OE1 GLN A 66 6.310 6.559 -3.363 1.00 0.00 O flip ATOM 953 NE2 GLN A 66 6.618 4.413 -2.779 1.00 0.00 N flip ATOM 0 H GLN A 66 10.036 7.032 0.488 1.00 0.00 H new ATOM 0 HA GLN A 66 7.486 5.959 -0.232 1.00 0.00 H new ATOM 0 HB2 GLN A 66 8.504 7.532 -1.697 1.00 0.00 H new ATOM 0 HB3 GLN A 66 10.042 6.691 -1.679 1.00 0.00 H new ATOM 0 HG2 GLN A 66 8.878 6.368 -3.813 1.00 0.00 H new ATOM 0 HG3 GLN A 66 9.102 4.844 -2.978 1.00 0.00 H new ATOM 0 HE21 GLN A 66 7.243 3.650 -2.521 1.00 0.00 H new ATOM 0 HE22 GLN A 66 5.613 4.251 -2.836 1.00 0.00 H new ATOM 962 N GLU A 67 10.112 3.978 -0.188 1.00 0.00 N ATOM 963 CA GLU A 67 10.541 2.585 -0.227 1.00 0.00 C ATOM 964 C GLU A 67 9.721 1.750 0.744 1.00 0.00 C ATOM 965 O GLU A 67 9.377 0.603 0.460 1.00 0.00 O ATOM 966 CB GLU A 67 12.030 2.480 0.110 1.00 0.00 C ATOM 967 CG GLU A 67 12.907 2.167 -1.093 1.00 0.00 C ATOM 968 CD GLU A 67 14.355 1.938 -0.712 1.00 0.00 C ATOM 969 OE1 GLU A 67 14.609 1.514 0.435 1.00 0.00 O ATOM 970 OE2 GLU A 67 15.238 2.180 -1.562 1.00 0.00 O ATOM 0 H GLU A 67 10.847 4.636 0.069 1.00 0.00 H new ATOM 0 HA GLU A 67 10.382 2.201 -1.235 1.00 0.00 H new ATOM 0 HB2 GLU A 67 12.360 3.419 0.555 1.00 0.00 H new ATOM 0 HB3 GLU A 67 12.170 1.704 0.862 1.00 0.00 H new ATOM 0 HG2 GLU A 67 12.523 1.280 -1.598 1.00 0.00 H new ATOM 0 HG3 GLU A 67 12.848 2.990 -1.805 1.00 0.00 H new ATOM 977 N ALA A 68 9.396 2.343 1.887 1.00 0.00 N ATOM 978 CA ALA A 68 8.596 1.663 2.891 1.00 0.00 C ATOM 979 C ALA A 68 7.167 1.516 2.395 1.00 0.00 C ATOM 980 O ALA A 68 6.510 0.504 2.636 1.00 0.00 O ATOM 981 CB ALA A 68 8.633 2.422 4.208 1.00 0.00 C ATOM 0 H ALA A 68 9.675 3.291 2.139 1.00 0.00 H new ATOM 0 HA ALA A 68 9.012 0.671 3.064 1.00 0.00 H new ATOM 0 HB1 ALA A 68 8.028 1.897 4.947 1.00 0.00 H new ATOM 0 HB2 ALA A 68 9.662 2.487 4.561 1.00 0.00 H new ATOM 0 HB3 ALA A 68 8.235 3.426 4.061 1.00 0.00 H new ATOM 987 N CYS A 69 6.691 2.547 1.698 1.00 0.00 N ATOM 988 CA CYS A 69 5.339 2.560 1.156 1.00 0.00 C ATOM 989 C CYS A 69 5.056 1.327 0.303 1.00 0.00 C ATOM 990 O CYS A 69 3.986 0.727 0.403 1.00 0.00 O ATOM 991 CB CYS A 69 5.144 3.812 0.305 1.00 0.00 C ATOM 992 SG CYS A 69 5.380 5.355 1.211 1.00 0.00 S ATOM 0 H CYS A 69 7.229 3.389 1.496 1.00 0.00 H new ATOM 0 HA CYS A 69 4.645 2.556 1.996 1.00 0.00 H new ATOM 0 HB2 CYS A 69 5.842 3.783 -0.532 1.00 0.00 H new ATOM 0 HB3 CYS A 69 4.139 3.800 -0.117 1.00 0.00 H new ATOM 0 HG CYS A 69 6.353 5.214 2.061 1.00 0.00 H new ATOM 998 N GLU A 70 6.014 0.955 -0.540 1.00 0.00 N ATOM 999 CA GLU A 70 5.855 -0.206 -1.414 1.00 0.00 C ATOM 1000 C GLU A 70 5.950 -1.516 -0.636 1.00 0.00 C ATOM 1001 O GLU A 70 5.061 -2.365 -0.718 1.00 0.00 O ATOM 1002 CB GLU A 70 6.908 -0.185 -2.523 1.00 0.00 C ATOM 1003 CG GLU A 70 6.443 0.516 -3.789 1.00 0.00 C ATOM 1004 CD GLU A 70 7.507 1.425 -4.375 1.00 0.00 C ATOM 1005 OE1 GLU A 70 8.314 1.973 -3.597 1.00 0.00 O ATOM 1006 OE2 GLU A 70 7.531 1.587 -5.614 1.00 0.00 O ATOM 0 H GLU A 70 6.907 1.438 -0.638 1.00 0.00 H new ATOM 0 HA GLU A 70 4.861 -0.148 -1.856 1.00 0.00 H new ATOM 0 HB2 GLU A 70 7.805 0.310 -2.152 1.00 0.00 H new ATOM 0 HB3 GLU A 70 7.188 -1.210 -2.767 1.00 0.00 H new ATOM 0 HG2 GLU A 70 6.159 -0.231 -4.531 1.00 0.00 H new ATOM 0 HG3 GLU A 70 5.550 1.102 -3.569 1.00 0.00 H new ATOM 1013 N ARG A 71 7.042 -1.678 0.107 1.00 0.00 N ATOM 1014 CA ARG A 71 7.270 -2.892 0.890 1.00 0.00 C ATOM 1015 C ARG A 71 6.073 -3.218 1.778 1.00 0.00 C ATOM 1016 O ARG A 71 5.723 -4.386 1.964 1.00 0.00 O ATOM 1017 CB ARG A 71 8.525 -2.733 1.750 1.00 0.00 C ATOM 1018 CG ARG A 71 9.810 -3.132 1.038 1.00 0.00 C ATOM 1019 CD ARG A 71 9.772 -4.579 0.571 1.00 0.00 C ATOM 1020 NE ARG A 71 10.794 -5.393 1.225 1.00 0.00 N ATOM 1021 CZ ARG A 71 10.640 -5.967 2.415 1.00 0.00 C ATOM 1022 NH1 ARG A 71 9.506 -5.824 3.089 1.00 0.00 N ATOM 1023 NH2 ARG A 71 11.624 -6.689 2.935 1.00 0.00 N ATOM 0 H ARG A 71 7.785 -0.983 0.184 1.00 0.00 H new ATOM 0 HA ARG A 71 7.408 -3.718 0.192 1.00 0.00 H new ATOM 0 HB2 ARG A 71 8.605 -1.694 2.071 1.00 0.00 H new ATOM 0 HB3 ARG A 71 8.416 -3.337 2.651 1.00 0.00 H new ATOM 0 HG2 ARG A 71 9.969 -2.478 0.181 1.00 0.00 H new ATOM 0 HG3 ARG A 71 10.657 -2.989 1.709 1.00 0.00 H new ATOM 0 HD2 ARG A 71 8.788 -5.000 0.776 1.00 0.00 H new ATOM 0 HD3 ARG A 71 9.916 -4.615 -0.509 1.00 0.00 H new ATOM 0 HE ARG A 71 11.680 -5.530 0.739 1.00 0.00 H new ATOM 0 HH11 ARG A 71 8.745 -5.271 2.695 1.00 0.00 H new ATOM 0 HH12 ARG A 71 9.395 -6.267 4.001 1.00 0.00 H new ATOM 0 HH21 ARG A 71 12.498 -6.804 2.422 1.00 0.00 H new ATOM 0 HH22 ARG A 71 11.506 -7.129 3.848 1.00 0.00 H new ATOM 1037 N GLU A 72 5.436 -2.184 2.314 1.00 0.00 N ATOM 1038 CA GLU A 72 4.274 -2.373 3.168 1.00 0.00 C ATOM 1039 C GLU A 72 3.055 -2.738 2.334 1.00 0.00 C ATOM 1040 O GLU A 72 2.232 -3.558 2.741 1.00 0.00 O ATOM 1041 CB GLU A 72 4.002 -1.112 3.989 1.00 0.00 C ATOM 1042 CG GLU A 72 4.709 -1.098 5.334 1.00 0.00 C ATOM 1043 CD GLU A 72 6.219 -1.104 5.200 1.00 0.00 C ATOM 1044 OE1 GLU A 72 6.770 -2.125 4.737 1.00 0.00 O ATOM 1045 OE2 GLU A 72 6.851 -0.089 5.556 1.00 0.00 O ATOM 0 H GLU A 72 5.704 -1.210 2.172 1.00 0.00 H new ATOM 0 HA GLU A 72 4.481 -3.194 3.855 1.00 0.00 H new ATOM 0 HB2 GLU A 72 4.315 -0.240 3.415 1.00 0.00 H new ATOM 0 HB3 GLU A 72 2.928 -1.019 4.151 1.00 0.00 H new ATOM 0 HG2 GLU A 72 4.401 -0.214 5.893 1.00 0.00 H new ATOM 0 HG3 GLU A 72 4.396 -1.966 5.914 1.00 0.00 H new ATOM 1052 N LEU A 73 2.940 -2.120 1.162 1.00 0.00 N ATOM 1053 CA LEU A 73 1.820 -2.378 0.263 1.00 0.00 C ATOM 1054 C LEU A 73 1.629 -3.872 0.028 1.00 0.00 C ATOM 1055 O LEU A 73 0.522 -4.392 0.174 1.00 0.00 O ATOM 1056 CB LEU A 73 2.039 -1.668 -1.077 1.00 0.00 C ATOM 1057 CG LEU A 73 0.772 -1.416 -1.900 1.00 0.00 C ATOM 1058 CD1 LEU A 73 1.121 -0.793 -3.242 1.00 0.00 C ATOM 1059 CD2 LEU A 73 -0.005 -2.709 -2.102 1.00 0.00 C ATOM 0 H LEU A 73 3.610 -1.436 0.812 1.00 0.00 H new ATOM 0 HA LEU A 73 0.919 -1.988 0.736 1.00 0.00 H new ATOM 0 HB2 LEU A 73 2.525 -0.711 -0.887 1.00 0.00 H new ATOM 0 HB3 LEU A 73 2.729 -2.263 -1.676 1.00 0.00 H new ATOM 0 HG LEU A 73 0.142 -0.719 -1.348 1.00 0.00 H new ATOM 0 HD11 LEU A 73 0.208 -0.622 -3.812 1.00 0.00 H new ATOM 0 HD12 LEU A 73 1.632 0.156 -3.081 1.00 0.00 H new ATOM 0 HD13 LEU A 73 1.774 -1.466 -3.797 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -0.901 -2.507 -2.689 1.00 0.00 H new ATOM 0 HD22 LEU A 73 0.619 -3.430 -2.629 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -0.291 -3.117 -1.132 1.00 0.00 H new ATOM 1071 N ALA A 74 2.704 -4.562 -0.345 1.00 0.00 N ATOM 1072 CA ALA A 74 2.639 -5.996 -0.608 1.00 0.00 C ATOM 1073 C ALA A 74 2.512 -6.801 0.682 1.00 0.00 C ATOM 1074 O ALA A 74 1.847 -7.836 0.712 1.00 0.00 O ATOM 1075 CB ALA A 74 3.866 -6.444 -1.386 1.00 0.00 C ATOM 0 H ALA A 74 3.629 -4.151 -0.472 1.00 0.00 H new ATOM 0 HA ALA A 74 1.746 -6.182 -1.205 1.00 0.00 H new ATOM 0 HB1 ALA A 74 3.805 -7.516 -1.576 1.00 0.00 H new ATOM 0 HB2 ALA A 74 3.910 -5.909 -2.335 1.00 0.00 H new ATOM 0 HB3 ALA A 74 4.763 -6.229 -0.806 1.00 0.00 H new ATOM 1081 N LEU A 75 3.152 -6.324 1.743 1.00 0.00 N ATOM 1082 CA LEU A 75 3.101 -7.011 3.028 1.00 0.00 C ATOM 1083 C LEU A 75 1.673 -7.045 3.574 1.00 0.00 C ATOM 1084 O LEU A 75 1.200 -8.084 4.036 1.00 0.00 O ATOM 1085 CB LEU A 75 4.031 -6.325 4.032 1.00 0.00 C ATOM 1086 CG LEU A 75 5.130 -7.219 4.606 1.00 0.00 C ATOM 1087 CD1 LEU A 75 4.530 -8.475 5.219 1.00 0.00 C ATOM 1088 CD2 LEU A 75 6.140 -7.579 3.527 1.00 0.00 C ATOM 0 H LEU A 75 3.709 -5.470 1.740 1.00 0.00 H new ATOM 0 HA LEU A 75 3.434 -8.038 2.877 1.00 0.00 H new ATOM 0 HB2 LEU A 75 4.497 -5.468 3.546 1.00 0.00 H new ATOM 0 HB3 LEU A 75 3.431 -5.938 4.855 1.00 0.00 H new ATOM 0 HG LEU A 75 5.648 -6.669 5.392 1.00 0.00 H new ATOM 0 HD11 LEU A 75 5.327 -9.099 5.623 1.00 0.00 H new ATOM 0 HD12 LEU A 75 3.845 -8.197 6.021 1.00 0.00 H new ATOM 0 HD13 LEU A 75 3.987 -9.030 4.454 1.00 0.00 H new ATOM 0 HD21 LEU A 75 6.916 -8.216 3.953 1.00 0.00 H new ATOM 0 HD22 LEU A 75 5.636 -8.111 2.720 1.00 0.00 H new ATOM 0 HD23 LEU A 75 6.593 -6.669 3.134 1.00 0.00 H new