USER MOD reduce.3.24.130724 H: found=0, std=0, add=479, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 480 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 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.0607 X(o=-0.061,f=-0.56) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.158) USER MOD Single : A 35 SER OG : rot 180:sc= 0.353 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc= -0.141 X(o=-0.14,f=-0.35) USER MOD Single : A 43 CYS SG : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 ASN : amide:sc= -1.1! C(o=-1.1!,f=-11!) USER MOD Single : A 51 ASN : amide:sc= -1.16 K(o=-1.2,f=-0.27) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -37:sc=-0.00354 USER MOD Single : A 63 GLN : amide:sc= 0.0904 K(o=0.09,f=-3.9!) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 GLN : amide:sc= -0.121 K(o=-0.12,f=-3!) USER MOD Single : A 74 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 218 N TYR A 17 0.992 -8.327 3.113 1.00 0.00 N ATOM 219 CA TYR A 17 0.949 -6.906 2.789 1.00 0.00 C ATOM 220 C TYR A 17 -0.421 -6.514 2.241 1.00 0.00 C ATOM 221 O TYR A 17 -1.200 -7.367 1.820 1.00 0.00 O ATOM 222 CB TYR A 17 2.036 -6.560 1.771 1.00 0.00 C ATOM 223 CG TYR A 17 3.415 -6.431 2.377 1.00 0.00 C ATOM 224 CD1 TYR A 17 3.845 -5.228 2.925 1.00 0.00 C ATOM 225 CD2 TYR A 17 4.287 -7.512 2.404 1.00 0.00 C ATOM 226 CE1 TYR A 17 5.104 -5.106 3.480 1.00 0.00 C ATOM 227 CE2 TYR A 17 5.547 -7.399 2.958 1.00 0.00 C ATOM 228 CZ TYR A 17 5.952 -6.194 3.494 1.00 0.00 C ATOM 229 OH TYR A 17 7.207 -6.078 4.046 1.00 0.00 O ATOM 0 HA TYR A 17 1.128 -6.344 3.706 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.058 -7.330 1.000 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.776 -5.623 1.279 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.184 -4.374 2.917 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.974 -8.457 1.985 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.423 -4.164 3.901 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.212 -8.250 2.972 1.00 0.00 H new ATOM 0 HH TYR A 17 7.676 -6.936 3.976 1.00 0.00 H new ATOM 239 N GLY A 18 -0.705 -5.215 2.251 1.00 0.00 N ATOM 240 CA GLY A 18 -1.979 -4.732 1.753 1.00 0.00 C ATOM 241 C GLY A 18 -1.995 -4.591 0.243 1.00 0.00 C ATOM 242 O GLY A 18 -0.944 -4.518 -0.390 1.00 0.00 O ATOM 0 H GLY A 18 -0.076 -4.489 2.595 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.769 -5.418 2.059 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.201 -3.766 2.207 1.00 0.00 H new ATOM 246 N GLU A 19 -3.193 -4.557 -0.333 1.00 0.00 N ATOM 247 CA GLU A 19 -3.342 -4.428 -1.778 1.00 0.00 C ATOM 248 C GLU A 19 -4.352 -3.338 -2.126 1.00 0.00 C ATOM 249 O GLU A 19 -5.461 -3.312 -1.593 1.00 0.00 O ATOM 250 CB GLU A 19 -3.781 -5.761 -2.389 1.00 0.00 C ATOM 251 CG GLU A 19 -3.794 -5.758 -3.908 1.00 0.00 C ATOM 252 CD GLU A 19 -3.804 -7.157 -4.493 1.00 0.00 C ATOM 253 OE1 GLU A 19 -4.905 -7.730 -4.642 1.00 0.00 O ATOM 254 OE2 GLU A 19 -2.713 -7.679 -4.803 1.00 0.00 O ATOM 0 H GLU A 19 -4.073 -4.617 0.178 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.374 -4.148 -2.194 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.112 -6.548 -2.041 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.779 -6.007 -2.026 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.671 -5.215 -4.259 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.919 -5.221 -4.274 1.00 0.00 H new ATOM 261 N ALA A 20 -3.960 -2.441 -3.024 1.00 0.00 N ATOM 262 CA ALA A 20 -4.829 -1.350 -3.445 1.00 0.00 C ATOM 263 C ALA A 20 -4.602 -1.001 -4.912 1.00 0.00 C ATOM 264 O ALA A 20 -3.553 -1.309 -5.478 1.00 0.00 O ATOM 265 CB ALA A 20 -4.605 -0.127 -2.569 1.00 0.00 C ATOM 0 H ALA A 20 -3.045 -2.449 -3.474 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.862 -1.679 -3.333 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.261 0.680 -2.896 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.826 -0.377 -1.531 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.567 0.194 -2.651 1.00 0.00 H new ATOM 271 N VAL A 21 -5.592 -0.357 -5.523 1.00 0.00 N ATOM 272 CA VAL A 21 -5.498 0.034 -6.924 1.00 0.00 C ATOM 273 C VAL A 21 -5.806 1.517 -7.102 1.00 0.00 C ATOM 274 O VAL A 21 -6.844 2.004 -6.657 1.00 0.00 O ATOM 275 CB VAL A 21 -6.462 -0.786 -7.801 1.00 0.00 C ATOM 276 CG1 VAL A 21 -6.501 -0.231 -9.217 1.00 0.00 C ATOM 277 CG2 VAL A 21 -6.060 -2.253 -7.806 1.00 0.00 C ATOM 0 H VAL A 21 -6.467 -0.095 -5.070 1.00 0.00 H new ATOM 0 HA VAL A 21 -4.473 -0.163 -7.240 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.464 -0.708 -7.379 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -7.188 -0.824 -9.821 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.840 0.805 -9.193 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.503 -0.276 -9.653 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.752 -2.818 -8.431 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.050 -2.352 -8.203 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.090 -2.642 -6.788 1.00 0.00 H new ATOM 287 N ALA A 22 -4.895 2.230 -7.757 1.00 0.00 N ATOM 288 CA ALA A 22 -5.069 3.657 -7.996 1.00 0.00 C ATOM 289 C ALA A 22 -6.270 3.920 -8.896 1.00 0.00 C ATOM 290 O ALA A 22 -6.299 3.490 -10.049 1.00 0.00 O ATOM 291 CB ALA A 22 -3.807 4.246 -8.610 1.00 0.00 C ATOM 0 H ALA A 22 -4.029 1.842 -8.131 1.00 0.00 H new ATOM 0 HA ALA A 22 -5.254 4.142 -7.037 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.950 5.313 -8.784 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.968 4.099 -7.930 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.597 3.749 -9.557 1.00 0.00 H new ATOM 297 N GLN A 23 -7.260 4.629 -8.363 1.00 0.00 N ATOM 298 CA GLN A 23 -8.466 4.946 -9.119 1.00 0.00 C ATOM 299 C GLN A 23 -8.341 6.309 -9.794 1.00 0.00 C ATOM 300 O GLN A 23 -8.820 6.506 -10.911 1.00 0.00 O ATOM 301 CB GLN A 23 -9.689 4.929 -8.202 1.00 0.00 C ATOM 302 CG GLN A 23 -10.130 3.530 -7.803 1.00 0.00 C ATOM 303 CD GLN A 23 -10.759 2.766 -8.952 1.00 0.00 C ATOM 304 OE1 GLN A 23 -11.522 3.326 -9.740 1.00 0.00 O ATOM 305 NE2 GLN A 23 -10.443 1.481 -9.054 1.00 0.00 N ATOM 0 H GLN A 23 -7.251 4.995 -7.411 1.00 0.00 H new ATOM 0 HA GLN A 23 -8.590 4.187 -9.891 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -9.466 5.501 -7.302 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -10.516 5.433 -8.703 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -9.269 2.974 -7.430 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -10.845 3.599 -6.983 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.806 1.057 -8.379 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -10.837 0.917 -9.807 1.00 0.00 H new ATOM 314 N TYR A 24 -7.696 7.246 -9.107 1.00 0.00 N ATOM 315 CA TYR A 24 -7.511 8.592 -9.639 1.00 0.00 C ATOM 316 C TYR A 24 -6.045 9.008 -9.569 1.00 0.00 C ATOM 317 O TYR A 24 -5.364 8.765 -8.572 1.00 0.00 O ATOM 318 CB TYR A 24 -8.374 9.591 -8.867 1.00 0.00 C ATOM 319 CG TYR A 24 -9.838 9.216 -8.820 1.00 0.00 C ATOM 320 CD1 TYR A 24 -10.289 8.201 -7.985 1.00 0.00 C ATOM 321 CD2 TYR A 24 -10.772 9.878 -9.609 1.00 0.00 C ATOM 322 CE1 TYR A 24 -11.626 7.855 -7.938 1.00 0.00 C ATOM 323 CE2 TYR A 24 -12.110 9.539 -9.568 1.00 0.00 C ATOM 324 CZ TYR A 24 -12.532 8.527 -8.731 1.00 0.00 C ATOM 325 OH TYR A 24 -13.865 8.186 -8.688 1.00 0.00 O ATOM 0 H TYR A 24 -7.293 7.099 -8.182 1.00 0.00 H new ATOM 0 HA TYR A 24 -7.819 8.588 -10.684 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -7.996 9.674 -7.848 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -8.274 10.575 -9.325 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -9.582 7.673 -7.362 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -10.445 10.671 -10.265 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -11.959 7.063 -7.284 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -12.822 10.063 -10.188 1.00 0.00 H new ATOM 0 HH TYR A 24 -14.369 8.756 -9.306 1.00 0.00 H new ATOM 335 N THR A 25 -5.565 9.639 -10.636 1.00 0.00 N ATOM 336 CA THR A 25 -4.180 10.090 -10.698 1.00 0.00 C ATOM 337 C THR A 25 -3.918 11.200 -9.687 1.00 0.00 C ATOM 338 O THR A 25 -4.459 12.300 -9.803 1.00 0.00 O ATOM 339 CB THR A 25 -3.817 10.597 -12.106 1.00 0.00 C ATOM 340 OG1 THR A 25 -4.174 9.617 -13.087 1.00 0.00 O ATOM 341 CG2 THR A 25 -2.329 10.902 -12.204 1.00 0.00 C ATOM 0 H THR A 25 -6.115 9.849 -11.469 1.00 0.00 H new ATOM 0 HA THR A 25 -3.556 9.229 -10.458 1.00 0.00 H new ATOM 0 HB THR A 25 -4.373 11.516 -12.292 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.941 9.948 -13.980 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.096 11.259 -13.207 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.066 11.670 -11.476 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.758 9.997 -11.999 1.00 0.00 H new ATOM 349 N PHE A 26 -3.084 10.907 -8.695 1.00 0.00 N ATOM 350 CA PHE A 26 -2.750 11.881 -7.663 1.00 0.00 C ATOM 351 C PHE A 26 -1.502 12.672 -8.045 1.00 0.00 C ATOM 352 O PHE A 26 -0.778 12.303 -8.970 1.00 0.00 O ATOM 353 CB PHE A 26 -2.531 11.179 -6.320 1.00 0.00 C ATOM 354 CG PHE A 26 -2.276 12.126 -5.183 1.00 0.00 C ATOM 355 CD1 PHE A 26 -3.330 12.671 -4.468 1.00 0.00 C ATOM 356 CD2 PHE A 26 -0.982 12.472 -4.829 1.00 0.00 C ATOM 357 CE1 PHE A 26 -3.098 13.544 -3.422 1.00 0.00 C ATOM 358 CE2 PHE A 26 -0.743 13.344 -3.784 1.00 0.00 C ATOM 359 CZ PHE A 26 -1.804 13.879 -3.078 1.00 0.00 C ATOM 0 H PHE A 26 -2.627 10.002 -8.584 1.00 0.00 H new ATOM 0 HA PHE A 26 -3.585 12.575 -7.570 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -3.407 10.574 -6.088 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.686 10.496 -6.410 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.345 12.411 -4.731 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.150 12.055 -5.377 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -3.929 13.964 -2.874 1.00 0.00 H new ATOM 0 HE2 PHE A 26 0.271 13.607 -3.520 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.621 14.558 -2.258 1.00 0.00 H new ATOM 369 N LYS A 27 -1.258 13.763 -7.327 1.00 0.00 N ATOM 370 CA LYS A 27 -0.099 14.609 -7.588 1.00 0.00 C ATOM 371 C LYS A 27 0.435 15.213 -6.294 1.00 0.00 C ATOM 372 O LYS A 27 -0.305 15.843 -5.540 1.00 0.00 O ATOM 373 CB LYS A 27 -0.466 15.722 -8.571 1.00 0.00 C ATOM 374 CG LYS A 27 0.728 16.533 -9.044 1.00 0.00 C ATOM 375 CD LYS A 27 0.491 17.121 -10.425 1.00 0.00 C ATOM 376 CE LYS A 27 -0.159 18.494 -10.343 1.00 0.00 C ATOM 377 NZ LYS A 27 -1.636 18.398 -10.180 1.00 0.00 N ATOM 0 H LYS A 27 -1.848 14.083 -6.559 1.00 0.00 H new ATOM 0 HA LYS A 27 0.682 13.988 -8.027 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.962 15.282 -9.436 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.185 16.391 -8.098 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.927 17.336 -8.335 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.614 15.899 -9.065 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.440 17.198 -10.957 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.145 16.450 -11.003 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.264 19.047 -9.504 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.071 19.060 -11.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.070 19.318 -10.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.011 17.677 -10.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.861 18.132 -9.200 1.00 0.00 H new ATOM 391 N GLY A 28 1.727 15.020 -6.044 1.00 0.00 N ATOM 392 CA GLY A 28 2.339 15.554 -4.842 1.00 0.00 C ATOM 393 C GLY A 28 3.813 15.854 -5.025 1.00 0.00 C ATOM 394 O GLY A 28 4.499 15.180 -5.795 1.00 0.00 O ATOM 0 H GLY A 28 2.361 14.503 -6.653 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.820 16.466 -4.548 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.215 14.840 -4.027 1.00 0.00 H new ATOM 398 N ASP A 29 4.302 16.866 -4.319 1.00 0.00 N ATOM 399 CA ASP A 29 5.705 17.254 -4.407 1.00 0.00 C ATOM 400 C ASP A 29 6.452 16.888 -3.128 1.00 0.00 C ATOM 401 O ASP A 29 7.608 16.462 -3.172 1.00 0.00 O ATOM 402 CB ASP A 29 5.826 18.756 -4.670 1.00 0.00 C ATOM 403 CG ASP A 29 5.513 19.119 -6.109 1.00 0.00 C ATOM 404 OD1 ASP A 29 4.699 18.410 -6.736 1.00 0.00 O ATOM 405 OD2 ASP A 29 6.081 20.112 -6.606 1.00 0.00 O ATOM 0 H ASP A 29 3.747 17.434 -3.678 1.00 0.00 H new ATOM 0 HA ASP A 29 6.155 16.710 -5.238 1.00 0.00 H new ATOM 0 HB2 ASP A 29 5.148 19.294 -4.007 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.837 19.084 -4.427 1.00 0.00 H new ATOM 410 N LEU A 30 5.786 17.056 -1.992 1.00 0.00 N ATOM 411 CA LEU A 30 6.387 16.743 -0.699 1.00 0.00 C ATOM 412 C LEU A 30 6.619 15.243 -0.555 1.00 0.00 C ATOM 413 O LEU A 30 5.970 14.438 -1.223 1.00 0.00 O ATOM 414 CB LEU A 30 5.492 17.246 0.436 1.00 0.00 C ATOM 415 CG LEU A 30 5.317 18.761 0.532 1.00 0.00 C ATOM 416 CD1 LEU A 30 3.979 19.104 1.169 1.00 0.00 C ATOM 417 CD2 LEU A 30 6.460 19.381 1.322 1.00 0.00 C ATOM 0 H LEU A 30 4.830 17.407 -1.939 1.00 0.00 H new ATOM 0 HA LEU A 30 7.352 17.247 -0.642 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.507 16.793 0.323 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.901 16.887 1.380 1.00 0.00 H new ATOM 0 HG LEU A 30 5.333 19.174 -0.477 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.872 20.187 1.229 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.172 18.692 0.563 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.934 18.679 2.172 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.319 20.460 1.380 1.00 0.00 H new ATOM 0 HD22 LEU A 30 6.476 18.962 2.328 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.405 19.165 0.824 1.00 0.00 H new ATOM 429 N GLU A 31 7.546 14.874 0.323 1.00 0.00 N ATOM 430 CA GLU A 31 7.860 13.470 0.557 1.00 0.00 C ATOM 431 C GLU A 31 6.605 12.685 0.929 1.00 0.00 C ATOM 432 O GLU A 31 6.215 11.749 0.231 1.00 0.00 O ATOM 433 CB GLU A 31 8.907 13.336 1.665 1.00 0.00 C ATOM 434 CG GLU A 31 9.763 12.087 1.545 1.00 0.00 C ATOM 435 CD GLU A 31 10.644 11.864 2.760 1.00 0.00 C ATOM 436 OE1 GLU A 31 10.094 11.595 3.849 1.00 0.00 O ATOM 437 OE2 GLU A 31 11.881 11.959 2.622 1.00 0.00 O ATOM 0 H GLU A 31 8.092 15.528 0.884 1.00 0.00 H new ATOM 0 HA GLU A 31 8.265 13.056 -0.367 1.00 0.00 H new ATOM 0 HB2 GLU A 31 9.554 14.213 1.650 1.00 0.00 H new ATOM 0 HB3 GLU A 31 8.403 13.329 2.631 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.117 11.220 1.405 1.00 0.00 H new ATOM 0 HG3 GLU A 31 10.389 12.164 0.656 1.00 0.00 H new ATOM 444 N VAL A 32 5.978 13.073 2.034 1.00 0.00 N ATOM 445 CA VAL A 32 4.768 12.408 2.501 1.00 0.00 C ATOM 446 C VAL A 32 3.765 12.235 1.366 1.00 0.00 C ATOM 447 O VAL A 32 3.031 11.249 1.319 1.00 0.00 O ATOM 448 CB VAL A 32 4.102 13.192 3.647 1.00 0.00 C ATOM 449 CG1 VAL A 32 4.978 13.168 4.890 1.00 0.00 C ATOM 450 CG2 VAL A 32 3.813 14.622 3.215 1.00 0.00 C ATOM 0 H VAL A 32 6.288 13.846 2.623 1.00 0.00 H new ATOM 0 HA VAL A 32 5.068 11.427 2.870 1.00 0.00 H new ATOM 0 HB VAL A 32 3.154 12.712 3.891 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.491 13.727 5.689 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.129 12.137 5.209 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.942 13.623 4.664 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.342 15.162 4.036 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.746 15.116 2.943 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.143 14.614 2.355 1.00 0.00 H new ATOM 460 N GLU A 33 3.739 13.202 0.454 1.00 0.00 N ATOM 461 CA GLU A 33 2.824 13.156 -0.680 1.00 0.00 C ATOM 462 C GLU A 33 3.393 12.297 -1.804 1.00 0.00 C ATOM 463 O GLU A 33 4.263 12.736 -2.557 1.00 0.00 O ATOM 464 CB GLU A 33 2.545 14.570 -1.196 1.00 0.00 C ATOM 465 CG GLU A 33 1.839 15.459 -0.185 1.00 0.00 C ATOM 466 CD GLU A 33 0.346 15.205 -0.128 1.00 0.00 C ATOM 467 OE1 GLU A 33 -0.051 14.060 0.173 1.00 0.00 O ATOM 468 OE2 GLU A 33 -0.427 16.153 -0.384 1.00 0.00 O ATOM 0 H GLU A 33 4.340 14.026 0.478 1.00 0.00 H new ATOM 0 HA GLU A 33 1.889 12.709 -0.342 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.488 15.036 -1.481 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.936 14.505 -2.098 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.270 15.293 0.802 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.017 16.504 -0.439 1.00 0.00 H new ATOM 475 N LEU A 34 2.897 11.069 -1.911 1.00 0.00 N ATOM 476 CA LEU A 34 3.355 10.145 -2.942 1.00 0.00 C ATOM 477 C LEU A 34 2.445 10.197 -4.164 1.00 0.00 C ATOM 478 O LEU A 34 1.221 10.213 -4.038 1.00 0.00 O ATOM 479 CB LEU A 34 3.408 8.719 -2.391 1.00 0.00 C ATOM 480 CG LEU A 34 3.627 7.609 -3.420 1.00 0.00 C ATOM 481 CD1 LEU A 34 5.104 7.482 -3.761 1.00 0.00 C ATOM 482 CD2 LEU A 34 3.082 6.287 -2.902 1.00 0.00 C ATOM 0 H LEU A 34 2.177 10.690 -1.296 1.00 0.00 H new ATOM 0 HA LEU A 34 4.357 10.447 -3.246 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.208 8.666 -1.653 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.475 8.520 -1.864 1.00 0.00 H new ATOM 0 HG LEU A 34 3.086 7.870 -4.329 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.241 6.687 -4.494 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.464 8.424 -4.175 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.667 7.243 -2.858 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.246 5.509 -3.647 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.595 6.019 -1.978 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.014 6.385 -2.709 1.00 0.00 H new ATOM 494 N SER A 35 3.050 10.221 -5.347 1.00 0.00 N ATOM 495 CA SER A 35 2.293 10.273 -6.592 1.00 0.00 C ATOM 496 C SER A 35 2.202 8.889 -7.230 1.00 0.00 C ATOM 497 O SER A 35 3.084 8.050 -7.049 1.00 0.00 O ATOM 498 CB SER A 35 2.945 11.254 -7.569 1.00 0.00 C ATOM 499 OG SER A 35 2.963 12.567 -7.036 1.00 0.00 O ATOM 0 H SER A 35 4.062 10.205 -5.470 1.00 0.00 H new ATOM 0 HA SER A 35 1.284 10.616 -6.361 1.00 0.00 H new ATOM 0 HB2 SER A 35 3.963 10.932 -7.787 1.00 0.00 H new ATOM 0 HB3 SER A 35 2.400 11.249 -8.513 1.00 0.00 H new ATOM 0 HG SER A 35 3.386 13.175 -7.678 1.00 0.00 H new ATOM 505 N PHE A 36 1.126 8.659 -7.976 1.00 0.00 N ATOM 506 CA PHE A 36 0.916 7.378 -8.640 1.00 0.00 C ATOM 507 C PHE A 36 0.009 7.538 -9.856 1.00 0.00 C ATOM 508 O PHE A 36 -0.746 8.505 -9.957 1.00 0.00 O ATOM 509 CB PHE A 36 0.309 6.368 -7.665 1.00 0.00 C ATOM 510 CG PHE A 36 -0.764 6.950 -6.789 1.00 0.00 C ATOM 511 CD1 PHE A 36 -2.052 7.122 -7.271 1.00 0.00 C ATOM 512 CD2 PHE A 36 -0.484 7.327 -5.486 1.00 0.00 C ATOM 513 CE1 PHE A 36 -3.042 7.658 -6.468 1.00 0.00 C ATOM 514 CE2 PHE A 36 -1.470 7.862 -4.678 1.00 0.00 C ATOM 515 CZ PHE A 36 -2.749 8.028 -5.170 1.00 0.00 C ATOM 0 H PHE A 36 0.386 9.343 -8.136 1.00 0.00 H new ATOM 0 HA PHE A 36 1.884 7.009 -8.978 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.107 5.534 -8.230 1.00 0.00 H new ATOM 0 HB3 PHE A 36 1.101 5.962 -7.035 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -2.285 6.834 -8.285 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.516 7.202 -5.097 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.042 7.787 -6.855 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -1.240 8.150 -3.663 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.520 8.447 -4.540 1.00 0.00 H new ATOM 525 N ARG A 37 0.088 6.582 -10.776 1.00 0.00 N ATOM 526 CA ARG A 37 -0.724 6.617 -11.987 1.00 0.00 C ATOM 527 C ARG A 37 -1.838 5.576 -11.924 1.00 0.00 C ATOM 528 O ARG A 37 -1.607 4.425 -11.551 1.00 0.00 O ATOM 529 CB ARG A 37 0.148 6.373 -13.219 1.00 0.00 C ATOM 530 CG ARG A 37 1.180 7.463 -13.461 1.00 0.00 C ATOM 531 CD ARG A 37 2.436 7.234 -12.635 1.00 0.00 C ATOM 532 NE ARG A 37 3.530 8.108 -13.049 1.00 0.00 N ATOM 533 CZ ARG A 37 4.785 7.960 -12.638 1.00 0.00 C ATOM 534 NH1 ARG A 37 5.102 6.977 -11.807 1.00 0.00 N ATOM 535 NH2 ARG A 37 5.725 8.795 -13.059 1.00 0.00 N ATOM 0 H ARG A 37 0.706 5.774 -10.706 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.177 7.605 -12.062 1.00 0.00 H new ATOM 0 HB2 ARG A 37 0.661 5.418 -13.107 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -0.493 6.290 -14.097 1.00 0.00 H new ATOM 0 HG2 ARG A 37 1.439 7.492 -14.519 1.00 0.00 H new ATOM 0 HG3 ARG A 37 0.751 8.434 -13.212 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.214 7.406 -11.582 1.00 0.00 H new ATOM 0 HD3 ARG A 37 2.747 6.194 -12.730 1.00 0.00 H new ATOM 0 HE ARG A 37 3.319 8.874 -13.689 1.00 0.00 H new ATOM 0 HH11 ARG A 37 4.382 6.332 -11.482 1.00 0.00 H new ATOM 0 HH12 ARG A 37 6.066 6.866 -11.493 1.00 0.00 H new ATOM 0 HH21 ARG A 37 5.485 9.552 -13.699 1.00 0.00 H new ATOM 0 HH22 ARG A 37 6.688 8.680 -12.743 1.00 0.00 H new ATOM 549 N LYS A 38 -3.047 5.987 -12.290 1.00 0.00 N ATOM 550 CA LYS A 38 -4.197 5.092 -12.276 1.00 0.00 C ATOM 551 C LYS A 38 -3.813 3.705 -12.785 1.00 0.00 C ATOM 552 O LYS A 38 -3.041 3.573 -13.734 1.00 0.00 O ATOM 553 CB LYS A 38 -5.326 5.666 -13.134 1.00 0.00 C ATOM 554 CG LYS A 38 -6.623 4.882 -13.036 1.00 0.00 C ATOM 555 CD LYS A 38 -7.608 5.294 -14.118 1.00 0.00 C ATOM 556 CE LYS A 38 -9.003 4.759 -13.835 1.00 0.00 C ATOM 557 NZ LYS A 38 -9.199 3.395 -14.397 1.00 0.00 N ATOM 0 H LYS A 38 -3.256 6.936 -12.600 1.00 0.00 H new ATOM 0 HA LYS A 38 -4.542 5.000 -11.246 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -5.511 6.697 -12.834 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -5.004 5.690 -14.175 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.412 3.816 -13.122 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -7.071 5.040 -12.055 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -7.641 6.381 -14.186 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -7.264 4.924 -15.084 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -9.171 4.736 -12.758 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -9.744 5.436 -14.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -10.162 3.066 -14.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -9.064 3.421 -15.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -8.508 2.743 -13.974 1.00 0.00 H new ATOM 571 N GLY A 39 -4.359 2.674 -12.146 1.00 0.00 N ATOM 572 CA GLY A 39 -4.062 1.312 -12.549 1.00 0.00 C ATOM 573 C GLY A 39 -2.898 0.720 -11.779 1.00 0.00 C ATOM 574 O GLY A 39 -2.899 -0.469 -11.459 1.00 0.00 O ATOM 0 H GLY A 39 -5.001 2.758 -11.358 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.946 0.691 -12.400 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.836 1.293 -13.615 1.00 0.00 H new ATOM 578 N GLU A 40 -1.904 1.550 -11.481 1.00 0.00 N ATOM 579 CA GLU A 40 -0.728 1.099 -10.745 1.00 0.00 C ATOM 580 C GLU A 40 -1.133 0.376 -9.463 1.00 0.00 C ATOM 581 O GLU A 40 -2.177 0.666 -8.876 1.00 0.00 O ATOM 582 CB GLU A 40 0.177 2.285 -10.410 1.00 0.00 C ATOM 583 CG GLU A 40 1.119 2.670 -11.539 1.00 0.00 C ATOM 584 CD GLU A 40 2.372 1.816 -11.569 1.00 0.00 C ATOM 585 OE1 GLU A 40 3.295 2.089 -10.775 1.00 0.00 O ATOM 586 OE2 GLU A 40 2.428 0.875 -12.389 1.00 0.00 O ATOM 0 H GLU A 40 -1.889 2.537 -11.737 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.180 0.401 -11.378 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.444 3.145 -10.157 1.00 0.00 H new ATOM 0 HB3 GLU A 40 0.765 2.044 -9.524 1.00 0.00 H new ATOM 0 HG2 GLU A 40 0.597 2.576 -12.491 1.00 0.00 H new ATOM 0 HG3 GLU A 40 1.400 3.718 -11.432 1.00 0.00 H new ATOM 593 N HIS A 41 -0.300 -0.566 -9.033 1.00 0.00 N ATOM 594 CA HIS A 41 -0.570 -1.330 -7.821 1.00 0.00 C ATOM 595 C HIS A 41 0.376 -0.918 -6.697 1.00 0.00 C ATOM 596 O HIS A 41 1.551 -1.290 -6.693 1.00 0.00 O ATOM 597 CB HIS A 41 -0.432 -2.828 -8.096 1.00 0.00 C ATOM 598 CG HIS A 41 -1.701 -3.470 -8.565 1.00 0.00 C ATOM 599 ND1 HIS A 41 -2.271 -4.558 -7.937 1.00 0.00 N ATOM 600 CD2 HIS A 41 -2.513 -3.171 -9.606 1.00 0.00 C ATOM 601 CE1 HIS A 41 -3.377 -4.902 -8.572 1.00 0.00 C ATOM 602 NE2 HIS A 41 -3.547 -4.075 -9.588 1.00 0.00 N ATOM 0 H HIS A 41 0.568 -0.818 -9.506 1.00 0.00 H new ATOM 0 HA HIS A 41 -1.592 -1.118 -7.508 1.00 0.00 H new ATOM 0 HB2 HIS A 41 0.342 -2.981 -8.848 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -0.097 -3.327 -7.187 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -2.374 -2.371 -10.318 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -4.031 -5.720 -8.306 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -4.321 -4.103 -10.252 1.00 0.00 H new ATOM 611 N ILE A 42 -0.143 -0.149 -5.746 1.00 0.00 N ATOM 612 CA ILE A 42 0.655 0.312 -4.617 1.00 0.00 C ATOM 613 C ILE A 42 0.684 -0.728 -3.503 1.00 0.00 C ATOM 614 O ILE A 42 -0.361 -1.183 -3.037 1.00 0.00 O ATOM 615 CB ILE A 42 0.116 1.640 -4.052 1.00 0.00 C ATOM 616 CG1 ILE A 42 0.144 2.727 -5.129 1.00 0.00 C ATOM 617 CG2 ILE A 42 0.930 2.068 -2.839 1.00 0.00 C ATOM 618 CD1 ILE A 42 -0.923 3.784 -4.947 1.00 0.00 C ATOM 0 H ILE A 42 -1.112 0.168 -5.735 1.00 0.00 H new ATOM 0 HA ILE A 42 1.667 0.469 -4.989 1.00 0.00 H new ATOM 0 HB ILE A 42 -0.917 1.492 -3.739 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.123 3.206 -5.125 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.020 2.262 -6.107 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.538 3.008 -2.451 1.00 0.00 H new ATOM 0 HG22 ILE A 42 0.864 1.301 -2.067 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.972 2.202 -3.129 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.844 4.522 -5.745 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -1.907 3.317 -4.981 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.787 4.276 -3.984 1.00 0.00 H new ATOM 630 N CYS A 43 1.887 -1.097 -3.077 1.00 0.00 N ATOM 631 CA CYS A 43 2.052 -2.083 -2.015 1.00 0.00 C ATOM 632 C CYS A 43 1.973 -1.423 -0.642 1.00 0.00 C ATOM 633 O CYS A 43 2.929 -0.792 -0.189 1.00 0.00 O ATOM 634 CB CYS A 43 3.390 -2.809 -2.169 1.00 0.00 C ATOM 635 SG CYS A 43 3.389 -4.501 -1.529 1.00 0.00 S ATOM 0 H CYS A 43 2.762 -0.729 -3.450 1.00 0.00 H new ATOM 0 HA CYS A 43 1.242 -2.807 -2.096 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.660 -2.831 -3.225 1.00 0.00 H new ATOM 0 HB3 CYS A 43 4.163 -2.238 -1.655 1.00 0.00 H new ATOM 0 HG CYS A 43 4.562 -5.033 -1.706 1.00 0.00 H new ATOM 641 N LEU A 44 0.829 -1.571 0.014 1.00 0.00 N ATOM 642 CA LEU A 44 0.623 -0.987 1.336 1.00 0.00 C ATOM 643 C LEU A 44 1.516 -1.659 2.373 1.00 0.00 C ATOM 644 O LEU A 44 1.386 -2.856 2.637 1.00 0.00 O ATOM 645 CB LEU A 44 -0.844 -1.115 1.748 1.00 0.00 C ATOM 646 CG LEU A 44 -1.877 -0.721 0.692 1.00 0.00 C ATOM 647 CD1 LEU A 44 -3.190 -1.450 0.931 1.00 0.00 C ATOM 648 CD2 LEU A 44 -2.092 0.785 0.691 1.00 0.00 C ATOM 0 H LEU A 44 0.029 -2.090 -0.347 1.00 0.00 H new ATOM 0 HA LEU A 44 0.889 0.069 1.286 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.029 -2.149 2.040 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -1.007 -0.500 2.633 1.00 0.00 H new ATOM 0 HG LEU A 44 -1.497 -1.013 -0.287 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -3.913 -1.157 0.170 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.024 -2.526 0.878 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.576 -1.191 1.917 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -2.830 1.047 -0.067 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.450 1.102 1.671 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.150 1.287 0.469 1.00 0.00 H new ATOM 660 N ILE A 45 2.421 -0.883 2.959 1.00 0.00 N ATOM 661 CA ILE A 45 3.334 -1.404 3.970 1.00 0.00 C ATOM 662 C ILE A 45 2.760 -1.225 5.371 1.00 0.00 C ATOM 663 O ILE A 45 2.533 -2.199 6.089 1.00 0.00 O ATOM 664 CB ILE A 45 4.707 -0.712 3.897 1.00 0.00 C ATOM 665 CG1 ILE A 45 5.343 -0.936 2.522 1.00 0.00 C ATOM 666 CG2 ILE A 45 5.621 -1.230 4.999 1.00 0.00 C ATOM 667 CD1 ILE A 45 6.384 0.101 2.163 1.00 0.00 C ATOM 0 H ILE A 45 2.542 0.108 2.752 1.00 0.00 H new ATOM 0 HA ILE A 45 3.461 -2.467 3.765 1.00 0.00 H new ATOM 0 HB ILE A 45 4.566 0.359 4.042 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.803 -1.924 2.500 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.560 -0.932 1.763 1.00 0.00 H new ATOM 0 HG21 ILE A 45 6.588 -0.731 4.934 1.00 0.00 H new ATOM 0 HG22 ILE A 45 5.172 -1.025 5.971 1.00 0.00 H new ATOM 0 HG23 ILE A 45 5.759 -2.305 4.882 1.00 0.00 H new ATOM 0 HD11 ILE A 45 6.792 -0.120 1.177 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.925 1.089 2.153 1.00 0.00 H new ATOM 0 HD13 ILE A 45 7.186 0.082 2.901 1.00 0.00 H new ATOM 679 N ARG A 46 2.528 0.026 5.755 1.00 0.00 N ATOM 680 CA ARG A 46 1.981 0.334 7.070 1.00 0.00 C ATOM 681 C ARG A 46 0.838 1.339 6.962 1.00 0.00 C ATOM 682 O ARG A 46 1.053 2.550 7.040 1.00 0.00 O ATOM 683 CB ARG A 46 3.075 0.885 7.985 1.00 0.00 C ATOM 684 CG ARG A 46 4.251 -0.060 8.165 1.00 0.00 C ATOM 685 CD ARG A 46 5.470 0.665 8.715 1.00 0.00 C ATOM 686 NE ARG A 46 5.116 1.602 9.778 1.00 0.00 N ATOM 687 CZ ARG A 46 6.010 2.309 10.461 1.00 0.00 C ATOM 688 NH1 ARG A 46 7.302 2.187 10.193 1.00 0.00 N ATOM 689 NH2 ARG A 46 5.610 3.141 11.415 1.00 0.00 N ATOM 0 H ARG A 46 2.711 0.843 5.173 1.00 0.00 H new ATOM 0 HA ARG A 46 1.590 -0.589 7.498 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.437 1.829 7.577 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.644 1.105 8.962 1.00 0.00 H new ATOM 0 HG2 ARG A 46 3.970 -0.867 8.842 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.500 -0.519 7.208 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.184 -0.065 9.098 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.966 1.203 7.908 1.00 0.00 H new ATOM 0 HE ARG A 46 4.129 1.720 10.008 1.00 0.00 H new ATOM 0 HH11 ARG A 46 7.613 1.549 9.460 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.986 2.731 10.719 1.00 0.00 H new ATOM 0 HH21 ARG A 46 4.616 3.238 11.624 1.00 0.00 H new ATOM 0 HH22 ARG A 46 6.296 3.684 11.939 1.00 0.00 H new ATOM 703 N LYS A 47 -0.377 0.831 6.784 1.00 0.00 N ATOM 704 CA LYS A 47 -1.554 1.683 6.666 1.00 0.00 C ATOM 705 C LYS A 47 -1.601 2.705 7.798 1.00 0.00 C ATOM 706 O LYS A 47 -1.693 2.343 8.970 1.00 0.00 O ATOM 707 CB LYS A 47 -2.827 0.835 6.677 1.00 0.00 C ATOM 708 CG LYS A 47 -4.096 1.643 6.876 1.00 0.00 C ATOM 709 CD LYS A 47 -5.263 0.760 7.282 1.00 0.00 C ATOM 710 CE LYS A 47 -6.461 1.588 7.724 1.00 0.00 C ATOM 711 NZ LYS A 47 -7.498 0.750 8.390 1.00 0.00 N ATOM 0 H LYS A 47 -0.572 -0.168 6.718 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.490 2.218 5.719 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.898 0.290 5.736 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.751 0.092 7.471 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.929 2.401 7.641 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.341 2.170 5.954 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.548 0.124 6.444 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.956 0.100 8.093 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.130 2.369 8.409 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.897 2.087 6.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -8.298 1.350 8.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.832 0.020 7.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -7.089 0.294 9.230 1.00 0.00 H new ATOM 725 N VAL A 48 -1.539 3.983 7.438 1.00 0.00 N ATOM 726 CA VAL A 48 -1.578 5.057 8.424 1.00 0.00 C ATOM 727 C VAL A 48 -2.946 5.143 9.089 1.00 0.00 C ATOM 728 O VAL A 48 -3.049 5.224 10.313 1.00 0.00 O ATOM 729 CB VAL A 48 -1.244 6.418 7.783 1.00 0.00 C ATOM 730 CG1 VAL A 48 -0.958 7.457 8.857 1.00 0.00 C ATOM 731 CG2 VAL A 48 -0.065 6.284 6.832 1.00 0.00 C ATOM 0 H VAL A 48 -1.462 4.300 6.472 1.00 0.00 H new ATOM 0 HA VAL A 48 -0.826 4.823 9.177 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.108 6.752 7.208 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.724 8.412 8.386 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.834 7.572 9.495 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -0.110 7.133 9.460 1.00 0.00 H new ATOM 0 HG21 VAL A 48 0.157 7.255 6.388 1.00 0.00 H new ATOM 0 HG22 VAL A 48 0.807 5.928 7.381 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.312 5.573 6.044 1.00 0.00 H new ATOM 741 N ASN A 49 -3.997 5.124 8.275 1.00 0.00 N ATOM 742 CA ASN A 49 -5.361 5.199 8.785 1.00 0.00 C ATOM 743 C ASN A 49 -6.372 4.919 7.678 1.00 0.00 C ATOM 744 O ASN A 49 -6.009 4.799 6.509 1.00 0.00 O ATOM 745 CB ASN A 49 -5.624 6.578 9.393 1.00 0.00 C ATOM 746 CG ASN A 49 -4.941 7.691 8.622 1.00 0.00 C ATOM 747 OD1 ASN A 49 -4.446 7.480 7.515 1.00 0.00 O ATOM 748 ND2 ASN A 49 -4.913 8.884 9.205 1.00 0.00 N ATOM 0 H ASN A 49 -3.930 5.057 7.259 1.00 0.00 H new ATOM 0 HA ASN A 49 -5.476 4.439 9.558 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -6.698 6.762 9.417 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -5.276 6.589 10.426 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -4.468 9.672 8.734 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -5.336 9.013 10.124 1.00 0.00 H new ATOM 755 N GLU A 50 -7.643 4.816 8.056 1.00 0.00 N ATOM 756 CA GLU A 50 -8.706 4.548 7.095 1.00 0.00 C ATOM 757 C GLU A 50 -8.782 5.655 6.047 1.00 0.00 C ATOM 758 O GLU A 50 -9.472 5.522 5.038 1.00 0.00 O ATOM 759 CB GLU A 50 -10.051 4.416 7.813 1.00 0.00 C ATOM 760 CG GLU A 50 -10.433 5.646 8.620 1.00 0.00 C ATOM 761 CD GLU A 50 -11.916 5.700 8.933 1.00 0.00 C ATOM 762 OE1 GLU A 50 -12.376 4.895 9.770 1.00 0.00 O ATOM 763 OE2 GLU A 50 -12.617 6.548 8.341 1.00 0.00 O ATOM 0 H GLU A 50 -7.961 4.914 9.020 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.478 3.609 6.591 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -10.829 4.219 7.076 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -10.016 3.552 8.477 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -9.868 5.654 9.552 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -10.149 6.541 8.067 1.00 0.00 H new ATOM 770 N ASN A 51 -8.069 6.748 6.297 1.00 0.00 N ATOM 771 CA ASN A 51 -8.057 7.880 5.376 1.00 0.00 C ATOM 772 C ASN A 51 -6.817 7.844 4.487 1.00 0.00 C ATOM 773 O ASN A 51 -6.914 7.618 3.280 1.00 0.00 O ATOM 774 CB ASN A 51 -8.102 9.197 6.153 1.00 0.00 C ATOM 775 CG ASN A 51 -9.501 9.539 6.629 1.00 0.00 C ATOM 776 OD1 ASN A 51 -10.187 10.367 6.029 1.00 0.00 O ATOM 777 ND2 ASN A 51 -9.929 8.902 7.713 1.00 0.00 N ATOM 0 H ASN A 51 -7.492 6.875 7.129 1.00 0.00 H new ATOM 0 HA ASN A 51 -8.940 7.810 4.741 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -7.434 9.132 7.012 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -7.729 10.002 5.520 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -10.861 9.091 8.081 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -9.325 8.224 8.178 1.00 0.00 H new ATOM 784 N TRP A 52 -5.656 8.066 5.091 1.00 0.00 N ATOM 785 CA TRP A 52 -4.397 8.058 4.354 1.00 0.00 C ATOM 786 C TRP A 52 -3.758 6.675 4.383 1.00 0.00 C ATOM 787 O TRP A 52 -3.713 6.023 5.426 1.00 0.00 O ATOM 788 CB TRP A 52 -3.433 9.092 4.939 1.00 0.00 C ATOM 789 CG TRP A 52 -3.977 10.488 4.922 1.00 0.00 C ATOM 790 CD1 TRP A 52 -5.017 10.973 5.664 1.00 0.00 C ATOM 791 CD2 TRP A 52 -3.510 11.579 4.122 1.00 0.00 C ATOM 792 NE1 TRP A 52 -5.224 12.299 5.373 1.00 0.00 N ATOM 793 CE2 TRP A 52 -4.312 12.695 4.431 1.00 0.00 C ATOM 794 CE3 TRP A 52 -2.491 11.724 3.177 1.00 0.00 C ATOM 795 CZ2 TRP A 52 -4.126 13.936 3.826 1.00 0.00 C ATOM 796 CZ3 TRP A 52 -2.308 12.956 2.577 1.00 0.00 C ATOM 797 CH2 TRP A 52 -3.122 14.048 2.904 1.00 0.00 C ATOM 0 H TRP A 52 -5.559 8.254 6.089 1.00 0.00 H new ATOM 0 HA TRP A 52 -4.610 8.317 3.317 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.194 8.815 5.966 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -2.500 9.067 4.377 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -5.592 10.398 6.375 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -5.941 12.893 5.791 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -1.857 10.888 2.920 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -4.752 14.780 4.076 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -1.524 13.078 1.844 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -2.953 14.998 2.418 1.00 0.00 H new ATOM 808 N TYR A 53 -3.264 6.232 3.232 1.00 0.00 N ATOM 809 CA TYR A 53 -2.628 4.924 3.127 1.00 0.00 C ATOM 810 C TYR A 53 -1.167 5.060 2.710 1.00 0.00 C ATOM 811 O TYR A 53 -0.847 5.765 1.753 1.00 0.00 O ATOM 812 CB TYR A 53 -3.378 4.050 2.119 1.00 0.00 C ATOM 813 CG TYR A 53 -4.570 3.332 2.710 1.00 0.00 C ATOM 814 CD1 TYR A 53 -4.417 2.121 3.374 1.00 0.00 C ATOM 815 CD2 TYR A 53 -5.849 3.864 2.603 1.00 0.00 C ATOM 816 CE1 TYR A 53 -5.504 1.460 3.914 1.00 0.00 C ATOM 817 CE2 TYR A 53 -6.942 3.211 3.142 1.00 0.00 C ATOM 818 CZ TYR A 53 -6.763 2.010 3.796 1.00 0.00 C ATOM 819 OH TYR A 53 -7.849 1.356 4.333 1.00 0.00 O ATOM 0 H TYR A 53 -3.292 6.759 2.359 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.664 4.450 4.108 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -3.714 4.673 1.290 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.689 3.313 1.706 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -3.432 1.689 3.470 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -5.992 4.804 2.090 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -5.368 0.518 4.425 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -7.930 3.639 3.051 1.00 0.00 H new ATOM 0 HH TYR A 53 -8.661 1.877 4.164 1.00 0.00 H new ATOM 829 N GLU A 54 -0.286 4.379 3.436 1.00 0.00 N ATOM 830 CA GLU A 54 1.141 4.424 3.143 1.00 0.00 C ATOM 831 C GLU A 54 1.550 3.258 2.247 1.00 0.00 C ATOM 832 O GLU A 54 1.008 2.159 2.354 1.00 0.00 O ATOM 833 CB GLU A 54 1.952 4.394 4.440 1.00 0.00 C ATOM 834 CG GLU A 54 3.455 4.454 4.220 1.00 0.00 C ATOM 835 CD GLU A 54 4.231 4.552 5.519 1.00 0.00 C ATOM 836 OE1 GLU A 54 3.759 5.247 6.442 1.00 0.00 O ATOM 837 OE2 GLU A 54 5.312 3.933 5.612 1.00 0.00 O ATOM 0 H GLU A 54 -0.536 3.790 4.231 1.00 0.00 H new ATOM 0 HA GLU A 54 1.348 5.355 2.615 1.00 0.00 H new ATOM 0 HB2 GLU A 54 1.651 5.234 5.066 1.00 0.00 H new ATOM 0 HB3 GLU A 54 1.710 3.484 4.989 1.00 0.00 H new ATOM 0 HG2 GLU A 54 3.775 3.565 3.676 1.00 0.00 H new ATOM 0 HG3 GLU A 54 3.693 5.314 3.593 1.00 0.00 H new ATOM 844 N GLY A 55 2.511 3.508 1.361 1.00 0.00 N ATOM 845 CA GLY A 55 2.975 2.471 0.459 1.00 0.00 C ATOM 846 C GLY A 55 4.247 2.862 -0.267 1.00 0.00 C ATOM 847 O GLY A 55 5.021 3.682 0.222 1.00 0.00 O ATOM 0 H GLY A 55 2.975 4.410 1.253 1.00 0.00 H new ATOM 0 HA2 GLY A 55 3.149 1.554 1.023 1.00 0.00 H new ATOM 0 HA3 GLY A 55 2.196 2.253 -0.271 1.00 0.00 H new ATOM 851 N ARG A 56 4.462 2.271 -1.439 1.00 0.00 N ATOM 852 CA ARG A 56 5.650 2.560 -2.232 1.00 0.00 C ATOM 853 C ARG A 56 5.398 2.279 -3.711 1.00 0.00 C ATOM 854 O ARG A 56 4.508 1.503 -4.062 1.00 0.00 O ATOM 855 CB ARG A 56 6.834 1.728 -1.738 1.00 0.00 C ATOM 856 CG ARG A 56 6.685 0.238 -2.003 1.00 0.00 C ATOM 857 CD ARG A 56 7.936 -0.527 -1.603 1.00 0.00 C ATOM 858 NE ARG A 56 9.114 -0.072 -2.339 1.00 0.00 N ATOM 859 CZ ARG A 56 9.855 0.966 -1.969 1.00 0.00 C ATOM 860 NH1 ARG A 56 9.543 1.653 -0.878 1.00 0.00 N ATOM 861 NH2 ARG A 56 10.911 1.319 -2.689 1.00 0.00 N ATOM 0 H ARG A 56 3.829 1.590 -1.859 1.00 0.00 H new ATOM 0 HA ARG A 56 5.885 3.618 -2.116 1.00 0.00 H new ATOM 0 HB2 ARG A 56 7.744 2.085 -2.220 1.00 0.00 H new ATOM 0 HB3 ARG A 56 6.957 1.887 -0.667 1.00 0.00 H new ATOM 0 HG2 ARG A 56 5.829 -0.147 -1.449 1.00 0.00 H new ATOM 0 HG3 ARG A 56 6.480 0.074 -3.061 1.00 0.00 H new ATOM 0 HD2 ARG A 56 8.108 -0.407 -0.533 1.00 0.00 H new ATOM 0 HD3 ARG A 56 7.784 -1.591 -1.784 1.00 0.00 H new ATOM 0 HE ARG A 56 9.381 -0.579 -3.183 1.00 0.00 H new ATOM 0 HH11 ARG A 56 8.732 1.384 -0.321 1.00 0.00 H new ATOM 0 HH12 ARG A 56 10.114 2.450 -0.596 1.00 0.00 H new ATOM 0 HH21 ARG A 56 11.155 0.793 -3.528 1.00 0.00 H new ATOM 0 HH22 ARG A 56 11.479 2.117 -2.404 1.00 0.00 H new ATOM 875 N ILE A 57 6.186 2.913 -4.572 1.00 0.00 N ATOM 876 CA ILE A 57 6.048 2.730 -6.011 1.00 0.00 C ATOM 877 C ILE A 57 7.237 1.965 -6.584 1.00 0.00 C ATOM 878 O ILE A 57 8.112 2.546 -7.226 1.00 0.00 O ATOM 879 CB ILE A 57 5.921 4.080 -6.741 1.00 0.00 C ATOM 880 CG1 ILE A 57 4.726 4.867 -6.198 1.00 0.00 C ATOM 881 CG2 ILE A 57 5.781 3.861 -8.240 1.00 0.00 C ATOM 882 CD1 ILE A 57 3.400 4.164 -6.394 1.00 0.00 C ATOM 0 H ILE A 57 6.927 3.558 -4.298 1.00 0.00 H new ATOM 0 HA ILE A 57 5.137 2.154 -6.170 1.00 0.00 H new ATOM 0 HB ILE A 57 6.826 4.660 -6.562 1.00 0.00 H new ATOM 0 HG12 ILE A 57 4.876 5.052 -5.134 1.00 0.00 H new ATOM 0 HG13 ILE A 57 4.688 5.840 -6.689 1.00 0.00 H new ATOM 0 HG21 ILE A 57 5.692 4.825 -8.742 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.660 3.336 -8.615 1.00 0.00 H new ATOM 0 HG23 ILE A 57 4.890 3.265 -8.439 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.598 4.779 -5.986 1.00 0.00 H new ATOM 0 HD12 ILE A 57 3.227 4.003 -7.458 1.00 0.00 H new ATOM 0 HD13 ILE A 57 3.418 3.203 -5.880 1.00 0.00 H new ATOM 894 N THR A 58 7.261 0.657 -6.351 1.00 0.00 N ATOM 895 CA THR A 58 8.341 -0.189 -6.843 1.00 0.00 C ATOM 896 C THR A 58 8.695 0.157 -8.285 1.00 0.00 C ATOM 897 O THR A 58 7.818 0.260 -9.142 1.00 0.00 O ATOM 898 CB THR A 58 7.969 -1.681 -6.761 1.00 0.00 C ATOM 899 OG1 THR A 58 9.042 -2.482 -7.266 1.00 0.00 O ATOM 900 CG2 THR A 58 6.700 -1.966 -7.550 1.00 0.00 C ATOM 0 H THR A 58 6.543 0.160 -5.824 1.00 0.00 H new ATOM 0 HA THR A 58 9.205 -0.003 -6.204 1.00 0.00 H new ATOM 0 HB THR A 58 7.791 -1.932 -5.715 1.00 0.00 H new ATOM 0 HG1 THR A 58 8.798 -3.429 -7.209 1.00 0.00 H new ATOM 0 HG21 THR A 58 6.457 -3.026 -7.478 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.878 -1.377 -7.143 1.00 0.00 H new ATOM 0 HG23 THR A 58 6.854 -1.700 -8.596 1.00 0.00 H new ATOM 908 N GLY A 59 9.986 0.332 -8.547 1.00 0.00 N ATOM 909 CA GLY A 59 10.433 0.664 -9.887 1.00 0.00 C ATOM 910 C GLY A 59 11.009 2.063 -9.978 1.00 0.00 C ATOM 911 O GLY A 59 12.015 2.287 -10.652 1.00 0.00 O ATOM 0 H GLY A 59 10.731 0.250 -7.855 1.00 0.00 H new ATOM 0 HA2 GLY A 59 11.187 -0.057 -10.204 1.00 0.00 H new ATOM 0 HA3 GLY A 59 9.595 0.574 -10.578 1.00 0.00 H new ATOM 915 N THR A 60 10.368 3.009 -9.298 1.00 0.00 N ATOM 916 CA THR A 60 10.821 4.395 -9.307 1.00 0.00 C ATOM 917 C THR A 60 11.544 4.745 -8.012 1.00 0.00 C ATOM 918 O THR A 60 12.630 5.323 -8.033 1.00 0.00 O ATOM 919 CB THR A 60 9.643 5.369 -9.504 1.00 0.00 C ATOM 920 OG1 THR A 60 8.702 5.221 -8.435 1.00 0.00 O ATOM 921 CG2 THR A 60 8.951 5.119 -10.834 1.00 0.00 C ATOM 0 H THR A 60 9.534 2.841 -8.735 1.00 0.00 H new ATOM 0 HA THR A 60 11.512 4.497 -10.144 1.00 0.00 H new ATOM 0 HB THR A 60 10.036 6.386 -9.503 1.00 0.00 H new ATOM 0 HG1 THR A 60 8.633 4.275 -8.188 1.00 0.00 H new ATOM 0 HG21 THR A 60 8.123 5.818 -10.951 1.00 0.00 H new ATOM 0 HG22 THR A 60 9.663 5.261 -11.647 1.00 0.00 H new ATOM 0 HG23 THR A 60 8.570 4.098 -10.860 1.00 0.00 H new ATOM 929 N GLY A 61 10.936 4.390 -6.884 1.00 0.00 N ATOM 930 CA GLY A 61 11.538 4.675 -5.595 1.00 0.00 C ATOM 931 C GLY A 61 10.612 5.452 -4.681 1.00 0.00 C ATOM 932 O GLY A 61 10.588 5.225 -3.472 1.00 0.00 O ATOM 0 H GLY A 61 10.037 3.910 -6.840 1.00 0.00 H new ATOM 0 HA2 GLY A 61 11.817 3.738 -5.113 1.00 0.00 H new ATOM 0 HA3 GLY A 61 12.456 5.243 -5.744 1.00 0.00 H new ATOM 936 N ARG A 62 9.848 6.373 -5.261 1.00 0.00 N ATOM 937 CA ARG A 62 8.917 7.188 -4.489 1.00 0.00 C ATOM 938 C ARG A 62 8.293 6.378 -3.357 1.00 0.00 C ATOM 939 O ARG A 62 8.164 5.158 -3.454 1.00 0.00 O ATOM 940 CB ARG A 62 7.821 7.746 -5.399 1.00 0.00 C ATOM 941 CG ARG A 62 8.350 8.594 -6.543 1.00 0.00 C ATOM 942 CD ARG A 62 7.257 8.918 -7.549 1.00 0.00 C ATOM 943 NE ARG A 62 6.559 10.157 -7.219 1.00 0.00 N ATOM 944 CZ ARG A 62 7.148 11.347 -7.189 1.00 0.00 C ATOM 945 NH1 ARG A 62 8.440 11.457 -7.468 1.00 0.00 N ATOM 946 NH2 ARG A 62 6.446 12.429 -6.880 1.00 0.00 N ATOM 0 H ARG A 62 9.855 6.573 -6.261 1.00 0.00 H new ATOM 0 HA ARG A 62 9.474 8.017 -4.052 1.00 0.00 H new ATOM 0 HB2 ARG A 62 7.245 6.917 -5.809 1.00 0.00 H new ATOM 0 HB3 ARG A 62 7.135 8.346 -4.801 1.00 0.00 H new ATOM 0 HG2 ARG A 62 8.768 9.520 -6.148 1.00 0.00 H new ATOM 0 HG3 ARG A 62 9.162 8.066 -7.044 1.00 0.00 H new ATOM 0 HD2 ARG A 62 7.694 9.002 -8.544 1.00 0.00 H new ATOM 0 HD3 ARG A 62 6.541 8.097 -7.583 1.00 0.00 H new ATOM 0 HE ARG A 62 5.564 10.106 -6.999 1.00 0.00 H new ATOM 0 HH11 ARG A 62 8.983 10.627 -7.706 1.00 0.00 H new ATOM 0 HH12 ARG A 62 8.891 12.372 -7.445 1.00 0.00 H new ATOM 0 HH21 ARG A 62 5.452 12.348 -6.665 1.00 0.00 H new ATOM 0 HH22 ARG A 62 6.900 13.342 -6.857 1.00 0.00 H new ATOM 960 N GLN A 63 7.908 7.066 -2.287 1.00 0.00 N ATOM 961 CA GLN A 63 7.298 6.409 -1.137 1.00 0.00 C ATOM 962 C GLN A 63 6.695 7.433 -0.182 1.00 0.00 C ATOM 963 O GLN A 63 7.292 8.475 0.085 1.00 0.00 O ATOM 964 CB GLN A 63 8.333 5.556 -0.402 1.00 0.00 C ATOM 965 CG GLN A 63 7.939 5.219 1.027 1.00 0.00 C ATOM 966 CD GLN A 63 8.765 4.088 1.609 1.00 0.00 C ATOM 967 OE1 GLN A 63 9.726 3.627 0.994 1.00 0.00 O ATOM 968 NE2 GLN A 63 8.392 3.635 2.801 1.00 0.00 N ATOM 0 H GLN A 63 8.007 8.077 -2.192 1.00 0.00 H new ATOM 0 HA GLN A 63 6.498 5.764 -1.501 1.00 0.00 H new ATOM 0 HB2 GLN A 63 8.487 4.630 -0.956 1.00 0.00 H new ATOM 0 HB3 GLN A 63 9.286 6.084 -0.392 1.00 0.00 H new ATOM 0 HG2 GLN A 63 8.054 6.106 1.650 1.00 0.00 H new ATOM 0 HG3 GLN A 63 6.884 4.945 1.054 1.00 0.00 H new ATOM 0 HE21 GLN A 63 7.588 4.047 3.275 1.00 0.00 H new ATOM 0 HE22 GLN A 63 8.909 2.875 3.242 1.00 0.00 H new ATOM 977 N GLY A 64 5.506 7.130 0.330 1.00 0.00 N ATOM 978 CA GLY A 64 4.841 8.035 1.250 1.00 0.00 C ATOM 979 C GLY A 64 3.390 7.664 1.482 1.00 0.00 C ATOM 980 O GLY A 64 3.006 6.504 1.328 1.00 0.00 O ATOM 0 H GLY A 64 4.991 6.274 0.124 1.00 0.00 H new ATOM 0 HA2 GLY A 64 5.370 8.033 2.203 1.00 0.00 H new ATOM 0 HA3 GLY A 64 4.895 9.051 0.858 1.00 0.00 H new ATOM 984 N ILE A 65 2.580 8.650 1.854 1.00 0.00 N ATOM 985 CA ILE A 65 1.164 8.421 2.106 1.00 0.00 C ATOM 986 C ILE A 65 0.302 9.040 1.013 1.00 0.00 C ATOM 987 O ILE A 65 0.793 9.800 0.177 1.00 0.00 O ATOM 988 CB ILE A 65 0.735 8.996 3.469 1.00 0.00 C ATOM 989 CG1 ILE A 65 1.127 10.473 3.571 1.00 0.00 C ATOM 990 CG2 ILE A 65 1.363 8.198 4.603 1.00 0.00 C ATOM 991 CD1 ILE A 65 0.398 11.217 4.667 1.00 0.00 C ATOM 0 H ILE A 65 2.881 9.615 1.987 1.00 0.00 H new ATOM 0 HA ILE A 65 1.017 7.341 2.112 1.00 0.00 H new ATOM 0 HB ILE A 65 -0.349 8.919 3.553 1.00 0.00 H new ATOM 0 HG12 ILE A 65 2.200 10.544 3.746 1.00 0.00 H new ATOM 0 HG13 ILE A 65 0.927 10.960 2.617 1.00 0.00 H new ATOM 0 HG21 ILE A 65 1.050 8.617 5.559 1.00 0.00 H new ATOM 0 HG22 ILE A 65 1.040 7.159 4.539 1.00 0.00 H new ATOM 0 HG23 ILE A 65 2.449 8.246 4.524 1.00 0.00 H new ATOM 0 HD11 ILE A 65 0.725 12.257 4.681 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -0.675 11.177 4.482 1.00 0.00 H new ATOM 0 HD13 ILE A 65 0.618 10.755 5.629 1.00 0.00 H new ATOM 1003 N PHE A 66 -0.986 8.714 1.024 1.00 0.00 N ATOM 1004 CA PHE A 66 -1.917 9.238 0.033 1.00 0.00 C ATOM 1005 C PHE A 66 -3.361 9.032 0.480 1.00 0.00 C ATOM 1006 O PHE A 66 -3.665 8.171 1.307 1.00 0.00 O ATOM 1007 CB PHE A 66 -1.689 8.562 -1.321 1.00 0.00 C ATOM 1008 CG PHE A 66 -1.363 7.100 -1.213 1.00 0.00 C ATOM 1009 CD1 PHE A 66 -2.373 6.155 -1.125 1.00 0.00 C ATOM 1010 CD2 PHE A 66 -0.047 6.670 -1.198 1.00 0.00 C ATOM 1011 CE1 PHE A 66 -2.077 4.809 -1.027 1.00 0.00 C ATOM 1012 CE2 PHE A 66 0.256 5.324 -1.100 1.00 0.00 C ATOM 1013 CZ PHE A 66 -0.760 4.394 -1.012 1.00 0.00 C ATOM 0 H PHE A 66 -1.409 8.088 1.710 1.00 0.00 H new ATOM 0 HA PHE A 66 -1.736 10.308 -0.068 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -2.583 8.683 -1.933 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -0.876 9.070 -1.840 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -3.405 6.475 -1.133 1.00 0.00 H new ATOM 0 HD2 PHE A 66 0.752 7.394 -1.264 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -2.874 4.083 -0.962 1.00 0.00 H new ATOM 0 HE2 PHE A 66 1.287 5.001 -1.092 1.00 0.00 H new ATOM 0 HZ PHE A 66 -0.525 3.343 -0.931 1.00 0.00 H new ATOM 1023 N PRO A 67 -4.274 9.842 -0.077 1.00 0.00 N ATOM 1024 CA PRO A 67 -5.702 9.768 0.250 1.00 0.00 C ATOM 1025 C PRO A 67 -6.355 8.500 -0.288 1.00 0.00 C ATOM 1026 O PRO A 67 -6.157 8.132 -1.446 1.00 0.00 O ATOM 1027 CB PRO A 67 -6.287 11.004 -0.438 1.00 0.00 C ATOM 1028 CG PRO A 67 -5.347 11.296 -1.557 1.00 0.00 C ATOM 1029 CD PRO A 67 -3.984 10.891 -1.069 1.00 0.00 C ATOM 0 HA PRO A 67 -5.873 9.741 1.326 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -7.294 10.812 -0.807 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -6.355 11.846 0.251 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -5.622 10.739 -2.453 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -5.369 12.354 -1.819 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.362 10.515 -1.881 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -3.451 11.730 -0.622 1.00 0.00 H new ATOM 1037 N ALA A 68 -7.134 7.836 0.559 1.00 0.00 N ATOM 1038 CA ALA A 68 -7.819 6.610 0.166 1.00 0.00 C ATOM 1039 C ALA A 68 -8.819 6.873 -0.953 1.00 0.00 C ATOM 1040 O ALA A 68 -8.783 6.222 -1.997 1.00 0.00 O ATOM 1041 CB ALA A 68 -8.518 5.989 1.367 1.00 0.00 C ATOM 0 H ALA A 68 -7.307 8.126 1.522 1.00 0.00 H new ATOM 0 HA ALA A 68 -7.072 5.910 -0.209 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -9.025 5.075 1.060 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -7.781 5.755 2.136 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -9.248 6.692 1.767 1.00 0.00 H new ATOM 1047 N SER A 69 -9.711 7.832 -0.730 1.00 0.00 N ATOM 1048 CA SER A 69 -10.726 8.178 -1.718 1.00 0.00 C ATOM 1049 C SER A 69 -10.135 8.179 -3.125 1.00 0.00 C ATOM 1050 O SER A 69 -10.848 7.988 -4.110 1.00 0.00 O ATOM 1051 CB SER A 69 -11.327 9.550 -1.405 1.00 0.00 C ATOM 1052 OG SER A 69 -12.441 9.821 -2.237 1.00 0.00 O ATOM 0 H SER A 69 -9.752 8.384 0.127 1.00 0.00 H new ATOM 0 HA SER A 69 -11.513 7.426 -1.673 1.00 0.00 H new ATOM 0 HB2 SER A 69 -11.633 9.586 -0.359 1.00 0.00 H new ATOM 0 HB3 SER A 69 -10.570 10.322 -1.543 1.00 0.00 H new ATOM 0 HG SER A 69 -12.808 10.703 -2.016 1.00 0.00 H new ATOM 1058 N TYR A 70 -8.827 8.397 -3.210 1.00 0.00 N ATOM 1059 CA TYR A 70 -8.139 8.426 -4.496 1.00 0.00 C ATOM 1060 C TYR A 70 -7.822 7.014 -4.975 1.00 0.00 C ATOM 1061 O TYR A 70 -8.000 6.689 -6.149 1.00 0.00 O ATOM 1062 CB TYR A 70 -6.850 9.243 -4.389 1.00 0.00 C ATOM 1063 CG TYR A 70 -7.080 10.736 -4.341 1.00 0.00 C ATOM 1064 CD1 TYR A 70 -7.860 11.308 -3.343 1.00 0.00 C ATOM 1065 CD2 TYR A 70 -6.518 11.576 -5.296 1.00 0.00 C ATOM 1066 CE1 TYR A 70 -8.073 12.671 -3.297 1.00 0.00 C ATOM 1067 CE2 TYR A 70 -6.725 12.941 -5.257 1.00 0.00 C ATOM 1068 CZ TYR A 70 -7.504 13.484 -4.255 1.00 0.00 C ATOM 1069 OH TYR A 70 -7.713 14.844 -4.211 1.00 0.00 O ATOM 0 H TYR A 70 -8.222 8.556 -2.404 1.00 0.00 H new ATOM 0 HA TYR A 70 -8.800 8.897 -5.224 1.00 0.00 H new ATOM 0 HB2 TYR A 70 -6.310 8.938 -3.492 1.00 0.00 H new ATOM 0 HB3 TYR A 70 -6.211 9.010 -5.240 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -8.307 10.675 -2.591 1.00 0.00 H new ATOM 0 HD2 TYR A 70 -5.909 11.154 -6.082 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -8.682 13.099 -2.515 1.00 0.00 H new ATOM 0 HE2 TYR A 70 -6.280 13.580 -6.006 1.00 0.00 H new ATOM 0 HH TYR A 70 -7.242 15.272 -4.956 1.00 0.00 H new ATOM 1079 N VAL A 71 -7.352 6.175 -4.057 1.00 0.00 N ATOM 1080 CA VAL A 71 -7.011 4.796 -4.384 1.00 0.00 C ATOM 1081 C VAL A 71 -8.133 3.843 -3.985 1.00 0.00 C ATOM 1082 O VAL A 71 -9.091 4.241 -3.324 1.00 0.00 O ATOM 1083 CB VAL A 71 -5.709 4.359 -3.687 1.00 0.00 C ATOM 1084 CG1 VAL A 71 -4.569 5.298 -4.048 1.00 0.00 C ATOM 1085 CG2 VAL A 71 -5.906 4.302 -2.179 1.00 0.00 C ATOM 0 H VAL A 71 -7.199 6.427 -3.081 1.00 0.00 H new ATOM 0 HA VAL A 71 -6.868 4.753 -5.464 1.00 0.00 H new ATOM 0 HB VAL A 71 -5.449 3.359 -4.035 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -3.657 4.973 -3.546 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -4.414 5.284 -5.127 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -4.817 6.311 -3.730 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -4.976 3.992 -1.702 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -6.191 5.288 -1.812 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -6.692 3.586 -1.942 1.00 0.00 H new ATOM 1095 N GLN A 72 -8.005 2.585 -4.392 1.00 0.00 N ATOM 1096 CA GLN A 72 -9.009 1.575 -4.077 1.00 0.00 C ATOM 1097 C GLN A 72 -8.445 0.526 -3.124 1.00 0.00 C ATOM 1098 O GLN A 72 -7.435 -0.114 -3.416 1.00 0.00 O ATOM 1099 CB GLN A 72 -9.505 0.902 -5.358 1.00 0.00 C ATOM 1100 CG GLN A 72 -10.354 -0.333 -5.107 1.00 0.00 C ATOM 1101 CD GLN A 72 -11.754 0.007 -4.633 1.00 0.00 C ATOM 1102 OE1 GLN A 72 -12.030 1.141 -4.242 1.00 0.00 O ATOM 1103 NE2 GLN A 72 -12.645 -0.976 -4.664 1.00 0.00 N ATOM 0 H GLN A 72 -7.217 2.240 -4.940 1.00 0.00 H new ATOM 0 HA GLN A 72 -9.847 2.072 -3.588 1.00 0.00 H new ATOM 0 HB2 GLN A 72 -10.087 1.621 -5.935 1.00 0.00 H new ATOM 0 HB3 GLN A 72 -8.646 0.624 -5.969 1.00 0.00 H new ATOM 0 HG2 GLN A 72 -10.417 -0.918 -6.024 1.00 0.00 H new ATOM 0 HG3 GLN A 72 -9.865 -0.960 -4.362 1.00 0.00 H new ATOM 0 HE21 GLN A 72 -12.372 -1.901 -4.996 1.00 0.00 H new ATOM 0 HE22 GLN A 72 -13.602 -0.806 -4.356 1.00 0.00 H new ATOM 1112 N VAL A 73 -9.106 0.354 -1.984 1.00 0.00 N ATOM 1113 CA VAL A 73 -8.671 -0.617 -0.987 1.00 0.00 C ATOM 1114 C VAL A 73 -9.351 -1.965 -1.201 1.00 0.00 C ATOM 1115 O VAL A 73 -10.579 -2.055 -1.226 1.00 0.00 O ATOM 1116 CB VAL A 73 -8.968 -0.127 0.443 1.00 0.00 C ATOM 1117 CG1 VAL A 73 -8.550 -1.174 1.464 1.00 0.00 C ATOM 1118 CG2 VAL A 73 -8.265 1.197 0.707 1.00 0.00 C ATOM 0 H VAL A 73 -9.945 0.874 -1.728 1.00 0.00 H new ATOM 0 HA VAL A 73 -7.594 -0.732 -1.107 1.00 0.00 H new ATOM 0 HB VAL A 73 -10.042 0.031 0.540 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -8.767 -0.810 2.468 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -9.101 -2.097 1.285 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -7.481 -1.366 1.371 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -8.485 1.530 1.721 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -7.189 1.067 0.593 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -8.617 1.944 -0.004 1.00 0.00 H new ATOM 1128 N SER A 74 -8.545 -3.011 -1.355 1.00 0.00 N ATOM 1129 CA SER A 74 -9.069 -4.354 -1.569 1.00 0.00 C ATOM 1130 C SER A 74 -8.634 -5.293 -0.448 1.00 0.00 C ATOM 1131 O SER A 74 -9.424 -6.102 0.041 1.00 0.00 O ATOM 1132 CB SER A 74 -8.596 -4.899 -2.918 1.00 0.00 C ATOM 1133 OG SER A 74 -9.150 -4.159 -3.991 1.00 0.00 O ATOM 0 H SER A 74 -7.527 -2.954 -1.335 1.00 0.00 H new ATOM 0 HA SER A 74 -10.157 -4.297 -1.569 1.00 0.00 H new ATOM 0 HB2 SER A 74 -7.508 -4.859 -2.968 1.00 0.00 H new ATOM 0 HB3 SER A 74 -8.881 -5.947 -3.010 1.00 0.00 H new ATOM 0 HG SER A 74 -8.830 -4.527 -4.841 1.00 0.00 H new ATOM 1139 N ARG A 75 -7.373 -5.179 -0.046 1.00 0.00 N ATOM 1140 CA ARG A 75 -6.831 -6.018 1.017 1.00 0.00 C ATOM 1141 C ARG A 75 -6.054 -5.180 2.028 1.00 0.00 C ATOM 1142 O ARG A 75 -4.899 -4.824 1.795 1.00 0.00 O ATOM 1143 CB ARG A 75 -5.924 -7.100 0.429 1.00 0.00 C ATOM 1144 CG ARG A 75 -5.267 -7.980 1.480 1.00 0.00 C ATOM 1145 CD ARG A 75 -4.667 -9.233 0.862 1.00 0.00 C ATOM 1146 NE ARG A 75 -3.450 -8.942 0.107 1.00 0.00 N ATOM 1147 CZ ARG A 75 -2.843 -9.826 -0.677 1.00 0.00 C ATOM 1148 NH1 ARG A 75 -3.337 -11.049 -0.811 1.00 0.00 N ATOM 1149 NH2 ARG A 75 -1.740 -9.486 -1.331 1.00 0.00 N ATOM 0 H ARG A 75 -6.707 -4.514 -0.440 1.00 0.00 H new ATOM 0 HA ARG A 75 -7.666 -6.494 1.532 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -6.509 -7.727 -0.244 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -5.148 -6.625 -0.172 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -4.487 -7.416 1.992 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -6.004 -8.261 2.233 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -4.442 -9.953 1.649 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -5.400 -9.699 0.203 1.00 0.00 H new ATOM 0 HE ARG A 75 -3.045 -8.009 0.186 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -4.186 -11.314 -0.311 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -2.868 -11.725 -1.414 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -1.358 -8.546 -1.232 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -1.274 -10.165 -1.933 1.00 0.00 H new ATOM 1163 N GLU A 76 -6.696 -4.869 3.150 1.00 0.00 N ATOM 1164 CA GLU A 76 -6.063 -4.073 4.194 1.00 0.00 C ATOM 1165 C GLU A 76 -4.912 -4.838 4.841 1.00 0.00 C ATOM 1166 O GLU A 76 -4.962 -6.055 5.014 1.00 0.00 O ATOM 1167 CB GLU A 76 -7.090 -3.680 5.259 1.00 0.00 C ATOM 1168 CG GLU A 76 -8.266 -2.891 4.708 1.00 0.00 C ATOM 1169 CD GLU A 76 -9.480 -2.942 5.616 1.00 0.00 C ATOM 1170 OE1 GLU A 76 -9.537 -2.147 6.577 1.00 0.00 O ATOM 1171 OE2 GLU A 76 -10.374 -3.778 5.365 1.00 0.00 O ATOM 0 H GLU A 76 -7.652 -5.156 3.359 1.00 0.00 H new ATOM 0 HA GLU A 76 -5.662 -3.170 3.733 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -7.463 -4.583 5.742 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -6.595 -3.088 6.029 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -7.967 -1.853 4.565 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -8.534 -3.283 3.727 1.00 0.00 H new ATOM 1178 N PRO A 77 -3.848 -4.107 5.206 1.00 0.00 N ATOM 1179 CA PRO A 77 -2.664 -4.695 5.839 1.00 0.00 C ATOM 1180 C PRO A 77 -2.943 -5.177 7.259 1.00 0.00 C ATOM 1181 O PRO A 77 -4.093 -5.210 7.697 1.00 0.00 O ATOM 1182 CB PRO A 77 -1.659 -3.539 5.854 1.00 0.00 C ATOM 1183 CG PRO A 77 -2.498 -2.309 5.837 1.00 0.00 C ATOM 1184 CD PRO A 77 -3.720 -2.651 5.030 1.00 0.00 C ATOM 0 HA PRO A 77 -2.312 -5.577 5.304 1.00 0.00 H new ATOM 0 HB2 PRO A 77 -1.027 -3.575 6.741 1.00 0.00 H new ATOM 0 HB3 PRO A 77 -0.997 -3.579 4.989 1.00 0.00 H new ATOM 0 HG2 PRO A 77 -2.770 -2.009 6.849 1.00 0.00 H new ATOM 0 HG3 PRO A 77 -1.957 -1.474 5.391 1.00 0.00 H new ATOM 0 HD2 PRO A 77 -4.602 -2.123 5.393 1.00 0.00 H new ATOM 0 HD3 PRO A 77 -3.597 -2.382 3.981 1.00 0.00 H new