USER MOD reduce.3.24.130724 H: found=0, std=0, add=409, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 410 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 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.707 USER MOD Single : A 28 GLN : amide:sc= -6.72! C(o=-6.7!,f=-7.9!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -156:sc= -5.36! (180deg=-5.86!) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 GLN : amide:sc=-0.00695 X(o=-0.007,f=0) USER MOD Single : A 52 GLN :FLIP amide:sc= -0.0342 F(o=-1.8,f=-0.034) USER MOD Single : A 55 CYS SG : rot 100:sc= -0.141 USER MOD Single : A 56 GLN : amide:sc= -4! C(o=-4!,f=-6.2!) USER MOD Single : A 58 THR OG1 : rot -150:sc= 1.06 USER MOD Single : A 63 GLN : amide:sc= -0.195 K(o=-0.2,f=-2.3!) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 288 N LYS A 23 -5.061 4.522 -8.840 1.00 0.00 N ATOM 289 CA LYS A 23 -4.146 5.566 -9.270 1.00 0.00 C ATOM 290 C LYS A 23 -2.821 5.417 -8.520 1.00 0.00 C ATOM 291 O LYS A 23 -2.452 6.282 -7.727 1.00 0.00 O ATOM 292 CB LYS A 23 -4.792 6.944 -9.110 1.00 0.00 C ATOM 293 CG LYS A 23 -4.983 7.621 -10.468 1.00 0.00 C ATOM 294 CD LYS A 23 -3.677 8.255 -10.953 1.00 0.00 C ATOM 295 CE LYS A 23 -3.457 9.622 -10.303 1.00 0.00 C ATOM 296 NZ LYS A 23 -2.017 9.965 -10.294 1.00 0.00 N ATOM 0 HA LYS A 23 -3.925 5.465 -10.332 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.756 6.842 -8.612 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.168 7.570 -8.472 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.329 6.889 -11.198 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.756 8.385 -10.392 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.840 7.598 -10.718 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.702 8.364 -12.037 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.015 10.384 -10.847 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.841 9.613 -9.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.885 10.896 -9.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.492 9.246 -9.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.661 9.994 -11.271 1.00 0.00 H new ATOM 310 N PHE A 24 -2.142 4.314 -8.798 1.00 0.00 N ATOM 311 CA PHE A 24 -0.865 4.041 -8.160 1.00 0.00 C ATOM 312 C PHE A 24 0.237 4.932 -8.734 1.00 0.00 C ATOM 313 O PHE A 24 0.561 4.840 -9.917 1.00 0.00 O ATOM 314 CB PHE A 24 -0.525 2.577 -8.449 1.00 0.00 C ATOM 315 CG PHE A 24 -1.710 1.622 -8.303 1.00 0.00 C ATOM 316 CD1 PHE A 24 -2.246 1.386 -7.075 1.00 0.00 C ATOM 317 CD2 PHE A 24 -2.228 1.008 -9.400 1.00 0.00 C ATOM 318 CE1 PHE A 24 -3.346 0.498 -6.939 1.00 0.00 C ATOM 319 CE2 PHE A 24 -3.329 0.120 -9.264 1.00 0.00 C ATOM 320 CZ PHE A 24 -3.864 -0.115 -8.036 1.00 0.00 C ATOM 0 H PHE A 24 -2.452 3.599 -9.456 1.00 0.00 H new ATOM 0 HA PHE A 24 -0.934 4.239 -7.090 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -0.132 2.499 -9.463 1.00 0.00 H new ATOM 0 HB3 PHE A 24 0.270 2.259 -7.774 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.835 1.874 -6.204 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -1.803 1.195 -10.375 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -3.771 0.310 -5.964 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.741 -0.368 -10.135 1.00 0.00 H new ATOM 0 HZ PHE A 24 -4.701 -0.789 -7.932 1.00 0.00 H new ATOM 330 N THR A 25 0.784 5.775 -7.870 1.00 0.00 N ATOM 331 CA THR A 25 1.843 6.682 -8.277 1.00 0.00 C ATOM 332 C THR A 25 3.208 6.006 -8.133 1.00 0.00 C ATOM 333 O THR A 25 3.311 4.921 -7.564 1.00 0.00 O ATOM 334 CB THR A 25 1.710 7.964 -7.452 1.00 0.00 C ATOM 335 OG1 THR A 25 3.004 8.557 -7.521 1.00 0.00 O ATOM 336 CG2 THR A 25 1.508 7.684 -5.962 1.00 0.00 C ATOM 0 H THR A 25 0.513 5.849 -6.889 1.00 0.00 H new ATOM 0 HA THR A 25 1.755 6.946 -9.331 1.00 0.00 H new ATOM 0 HB THR A 25 0.872 8.551 -7.828 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.007 9.395 -7.014 1.00 0.00 H new ATOM 0 HG21 THR A 25 1.420 8.627 -5.423 1.00 0.00 H new ATOM 0 HG22 THR A 25 0.599 7.099 -5.822 1.00 0.00 H new ATOM 0 HG23 THR A 25 2.361 7.125 -5.578 1.00 0.00 H new ATOM 344 N ALA A 26 4.223 6.677 -8.659 1.00 0.00 N ATOM 345 CA ALA A 26 5.577 6.155 -8.596 1.00 0.00 C ATOM 346 C ALA A 26 5.800 5.488 -7.237 1.00 0.00 C ATOM 347 O ALA A 26 6.423 4.431 -7.156 1.00 0.00 O ATOM 348 CB ALA A 26 6.573 7.286 -8.861 1.00 0.00 C ATOM 0 H ALA A 26 4.134 7.577 -9.130 1.00 0.00 H new ATOM 0 HA ALA A 26 5.732 5.397 -9.364 1.00 0.00 H new ATOM 0 HB1 ALA A 26 7.589 6.894 -8.814 1.00 0.00 H new ATOM 0 HB2 ALA A 26 6.392 7.706 -9.850 1.00 0.00 H new ATOM 0 HB3 ALA A 26 6.449 8.064 -8.108 1.00 0.00 H new ATOM 354 N GLU A 27 5.279 6.134 -6.205 1.00 0.00 N ATOM 355 CA GLU A 27 5.413 5.617 -4.854 1.00 0.00 C ATOM 356 C GLU A 27 4.720 4.258 -4.734 1.00 0.00 C ATOM 357 O GLU A 27 5.382 3.228 -4.613 1.00 0.00 O ATOM 358 CB GLU A 27 4.858 6.608 -3.829 1.00 0.00 C ATOM 359 CG GLU A 27 5.843 6.818 -2.678 1.00 0.00 C ATOM 360 CD GLU A 27 5.236 7.707 -1.591 1.00 0.00 C ATOM 361 OE1 GLU A 27 4.519 7.146 -0.735 1.00 0.00 O ATOM 362 OE2 GLU A 27 5.502 8.927 -1.641 1.00 0.00 O ATOM 0 H GLU A 27 4.763 7.011 -6.277 1.00 0.00 H new ATOM 0 HA GLU A 27 6.474 5.482 -4.642 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.653 7.562 -4.315 1.00 0.00 H new ATOM 0 HB3 GLU A 27 3.910 6.239 -3.438 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.120 5.854 -2.251 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.758 7.274 -3.056 1.00 0.00 H new ATOM 369 N GLN A 28 3.397 4.299 -4.772 1.00 0.00 N ATOM 370 CA GLN A 28 2.607 3.084 -4.670 1.00 0.00 C ATOM 371 C GLN A 28 3.128 2.028 -5.646 1.00 0.00 C ATOM 372 O GLN A 28 3.299 0.867 -5.277 1.00 0.00 O ATOM 373 CB GLN A 28 1.124 3.372 -4.914 1.00 0.00 C ATOM 374 CG GLN A 28 0.599 4.420 -3.930 1.00 0.00 C ATOM 375 CD GLN A 28 0.621 3.885 -2.496 1.00 0.00 C ATOM 376 OE1 GLN A 28 -0.385 3.466 -1.948 1.00 0.00 O ATOM 377 NE2 GLN A 28 1.820 3.924 -1.923 1.00 0.00 N ATOM 0 H GLN A 28 2.852 5.155 -4.872 1.00 0.00 H new ATOM 0 HA GLN A 28 2.706 2.694 -3.657 1.00 0.00 H new ATOM 0 HB2 GLN A 28 0.982 3.724 -5.936 1.00 0.00 H new ATOM 0 HB3 GLN A 28 0.549 2.451 -4.811 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.207 5.322 -3.995 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -0.418 4.702 -4.201 1.00 0.00 H new ATOM 0 HE21 GLN A 28 2.621 4.288 -2.440 1.00 0.00 H new ATOM 0 HE22 GLN A 28 1.939 3.590 -0.967 1.00 0.00 H new ATOM 386 N LYS A 29 3.366 2.468 -6.873 1.00 0.00 N ATOM 387 CA LYS A 29 3.865 1.576 -7.905 1.00 0.00 C ATOM 388 C LYS A 29 5.151 0.906 -7.416 1.00 0.00 C ATOM 389 O LYS A 29 5.214 -0.316 -7.300 1.00 0.00 O ATOM 390 CB LYS A 29 4.026 2.324 -9.229 1.00 0.00 C ATOM 391 CG LYS A 29 3.180 1.680 -10.330 1.00 0.00 C ATOM 392 CD LYS A 29 3.617 2.168 -11.713 1.00 0.00 C ATOM 393 CE LYS A 29 3.466 3.685 -11.832 1.00 0.00 C ATOM 394 NZ LYS A 29 2.929 4.050 -13.162 1.00 0.00 N ATOM 0 H LYS A 29 3.222 3.431 -7.175 1.00 0.00 H new ATOM 0 HA LYS A 29 3.146 0.781 -8.101 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.730 3.365 -9.101 1.00 0.00 H new ATOM 0 HB3 LYS A 29 5.075 2.325 -9.525 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.272 0.595 -10.277 1.00 0.00 H new ATOM 0 HG3 LYS A 29 2.128 1.918 -10.172 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.655 1.887 -11.890 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.019 1.678 -12.481 1.00 0.00 H new ATOM 0 HE2 LYS A 29 2.800 4.052 -11.051 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.432 4.166 -11.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 2.833 5.084 -13.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 3.579 3.716 -13.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 1.997 3.607 -13.294 1.00 0.00 H new ATOM 408 N GLU A 30 6.146 1.738 -7.144 1.00 0.00 N ATOM 409 CA GLU A 30 7.428 1.242 -6.671 1.00 0.00 C ATOM 410 C GLU A 30 7.241 0.424 -5.391 1.00 0.00 C ATOM 411 O GLU A 30 7.753 -0.689 -5.281 1.00 0.00 O ATOM 412 CB GLU A 30 8.412 2.392 -6.447 1.00 0.00 C ATOM 413 CG GLU A 30 8.878 2.982 -7.780 1.00 0.00 C ATOM 414 CD GLU A 30 10.401 3.125 -7.813 1.00 0.00 C ATOM 415 OE1 GLU A 30 11.071 2.160 -7.387 1.00 0.00 O ATOM 416 OE2 GLU A 30 10.861 4.196 -8.263 1.00 0.00 O ATOM 0 H GLU A 30 6.091 2.752 -7.242 1.00 0.00 H new ATOM 0 HA GLU A 30 7.849 0.591 -7.437 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.938 3.169 -5.847 1.00 0.00 H new ATOM 0 HB3 GLU A 30 9.273 2.034 -5.883 1.00 0.00 H new ATOM 0 HG2 GLU A 30 8.551 2.342 -8.599 1.00 0.00 H new ATOM 0 HG3 GLU A 30 8.414 3.956 -7.933 1.00 0.00 H new ATOM 423 N ARG A 31 6.505 1.007 -4.456 1.00 0.00 N ATOM 424 CA ARG A 31 6.243 0.346 -3.189 1.00 0.00 C ATOM 425 C ARG A 31 5.797 -1.099 -3.426 1.00 0.00 C ATOM 426 O ARG A 31 6.298 -2.020 -2.784 1.00 0.00 O ATOM 427 CB ARG A 31 5.163 1.083 -2.396 1.00 0.00 C ATOM 428 CG ARG A 31 5.612 2.502 -2.045 1.00 0.00 C ATOM 429 CD ARG A 31 6.103 2.580 -0.598 1.00 0.00 C ATOM 430 NE ARG A 31 7.565 2.809 -0.571 1.00 0.00 N ATOM 431 CZ ARG A 31 8.237 3.245 0.503 1.00 0.00 C ATOM 432 NH1 ARG A 31 7.584 3.503 1.644 1.00 0.00 N ATOM 433 NH2 ARG A 31 9.564 3.424 0.436 1.00 0.00 N ATOM 0 H ARG A 31 6.082 1.930 -4.551 1.00 0.00 H new ATOM 0 HA ARG A 31 7.169 0.354 -2.613 1.00 0.00 H new ATOM 0 HB2 ARG A 31 4.243 1.123 -2.979 1.00 0.00 H new ATOM 0 HB3 ARG A 31 4.938 0.533 -1.482 1.00 0.00 H new ATOM 0 HG2 ARG A 31 6.409 2.812 -2.720 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.784 3.196 -2.190 1.00 0.00 H new ATOM 0 HD2 ARG A 31 5.591 3.387 -0.074 1.00 0.00 H new ATOM 0 HD3 ARG A 31 5.862 1.656 -0.073 1.00 0.00 H new ATOM 0 HE ARG A 31 8.094 2.623 -1.423 1.00 0.00 H new ATOM 0 HH11 ARG A 31 6.574 3.368 1.696 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.096 3.835 2.461 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.062 3.228 -0.432 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.076 3.756 1.254 1.00 0.00 H new ATOM 447 N MET A 32 4.859 -1.250 -4.350 1.00 0.00 N ATOM 448 CA MET A 32 4.340 -2.567 -4.680 1.00 0.00 C ATOM 449 C MET A 32 5.385 -3.397 -5.427 1.00 0.00 C ATOM 450 O MET A 32 5.540 -4.589 -5.163 1.00 0.00 O ATOM 451 CB MET A 32 3.089 -2.419 -5.548 1.00 0.00 C ATOM 452 CG MET A 32 1.916 -1.871 -4.732 1.00 0.00 C ATOM 453 SD MET A 32 0.379 -2.196 -5.579 1.00 0.00 S ATOM 454 CE MET A 32 -0.118 -0.526 -5.969 1.00 0.00 C ATOM 0 H MET A 32 4.445 -0.483 -4.880 1.00 0.00 H new ATOM 0 HA MET A 32 4.091 -3.082 -3.752 1.00 0.00 H new ATOM 0 HB2 MET A 32 3.299 -1.751 -6.383 1.00 0.00 H new ATOM 0 HB3 MET A 32 2.820 -3.386 -5.973 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.902 -2.333 -3.745 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.037 -0.798 -4.580 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.199 -0.490 -6.101 1.00 0.00 H new ATOM 0 HE2 MET A 32 0.170 0.139 -5.155 1.00 0.00 H new ATOM 0 HE3 MET A 32 0.371 -0.206 -6.889 1.00 0.00 H new ATOM 464 N LEU A 33 6.074 -2.736 -6.344 1.00 0.00 N ATOM 465 CA LEU A 33 7.100 -3.398 -7.132 1.00 0.00 C ATOM 466 C LEU A 33 8.157 -3.985 -6.194 1.00 0.00 C ATOM 467 O LEU A 33 8.583 -5.126 -6.369 1.00 0.00 O ATOM 468 CB LEU A 33 7.672 -2.442 -8.181 1.00 0.00 C ATOM 469 CG LEU A 33 7.198 -2.664 -9.619 1.00 0.00 C ATOM 470 CD1 LEU A 33 6.627 -1.375 -10.212 1.00 0.00 C ATOM 471 CD2 LEU A 33 8.320 -3.244 -10.482 1.00 0.00 C ATOM 0 H LEU A 33 5.942 -1.748 -6.560 1.00 0.00 H new ATOM 0 HA LEU A 33 6.672 -4.229 -7.692 1.00 0.00 H new ATOM 0 HB2 LEU A 33 7.421 -1.422 -7.890 1.00 0.00 H new ATOM 0 HB3 LEU A 33 8.759 -2.521 -8.161 1.00 0.00 H new ATOM 0 HG LEU A 33 6.391 -3.397 -9.604 1.00 0.00 H new ATOM 0 HD11 LEU A 33 6.297 -1.560 -11.234 1.00 0.00 H new ATOM 0 HD12 LEU A 33 5.780 -1.043 -9.612 1.00 0.00 H new ATOM 0 HD13 LEU A 33 7.396 -0.603 -10.213 1.00 0.00 H new ATOM 0 HD21 LEU A 33 7.957 -3.392 -11.499 1.00 0.00 H new ATOM 0 HD22 LEU A 33 9.163 -2.553 -10.495 1.00 0.00 H new ATOM 0 HD23 LEU A 33 8.640 -4.200 -10.068 1.00 0.00 H new ATOM 483 N ALA A 34 8.550 -3.179 -5.218 1.00 0.00 N ATOM 484 CA ALA A 34 9.549 -3.604 -4.252 1.00 0.00 C ATOM 485 C ALA A 34 8.984 -4.752 -3.413 1.00 0.00 C ATOM 486 O ALA A 34 9.712 -5.672 -3.043 1.00 0.00 O ATOM 487 CB ALA A 34 9.972 -2.409 -3.396 1.00 0.00 C ATOM 0 H ALA A 34 8.194 -2.234 -5.076 1.00 0.00 H new ATOM 0 HA ALA A 34 10.441 -3.974 -4.759 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.721 -2.728 -2.671 1.00 0.00 H new ATOM 0 HB2 ALA A 34 10.393 -1.634 -4.036 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.104 -2.013 -2.870 1.00 0.00 H new ATOM 493 N LEU A 35 7.691 -4.661 -3.136 1.00 0.00 N ATOM 494 CA LEU A 35 7.021 -5.680 -2.348 1.00 0.00 C ATOM 495 C LEU A 35 6.899 -6.961 -3.175 1.00 0.00 C ATOM 496 O LEU A 35 7.243 -8.044 -2.704 1.00 0.00 O ATOM 497 CB LEU A 35 5.682 -5.157 -1.823 1.00 0.00 C ATOM 498 CG LEU A 35 4.759 -6.198 -1.185 1.00 0.00 C ATOM 499 CD1 LEU A 35 5.338 -6.709 0.135 1.00 0.00 C ATOM 500 CD2 LEU A 35 3.344 -5.643 -1.014 1.00 0.00 C ATOM 0 H LEU A 35 7.090 -3.896 -3.444 1.00 0.00 H new ATOM 0 HA LEU A 35 7.610 -5.926 -1.464 1.00 0.00 H new ATOM 0 HB2 LEU A 35 5.882 -4.378 -1.087 1.00 0.00 H new ATOM 0 HB3 LEU A 35 5.149 -4.686 -2.649 1.00 0.00 H new ATOM 0 HG LEU A 35 4.691 -7.053 -1.858 1.00 0.00 H new ATOM 0 HD11 LEU A 35 4.662 -7.447 0.567 1.00 0.00 H new ATOM 0 HD12 LEU A 35 6.309 -7.169 -0.048 1.00 0.00 H new ATOM 0 HD13 LEU A 35 5.456 -5.876 0.828 1.00 0.00 H new ATOM 0 HD21 LEU A 35 2.708 -6.402 -0.559 1.00 0.00 H new ATOM 0 HD22 LEU A 35 3.374 -4.762 -0.373 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.941 -5.369 -1.989 1.00 0.00 H new ATOM 512 N ALA A 36 6.408 -6.795 -4.395 1.00 0.00 N ATOM 513 CA ALA A 36 6.237 -7.924 -5.293 1.00 0.00 C ATOM 514 C ALA A 36 7.574 -8.650 -5.454 1.00 0.00 C ATOM 515 O ALA A 36 7.625 -9.879 -5.425 1.00 0.00 O ATOM 516 CB ALA A 36 5.674 -7.434 -6.628 1.00 0.00 C ATOM 0 H ALA A 36 6.123 -5.895 -4.782 1.00 0.00 H new ATOM 0 HA ALA A 36 5.523 -8.637 -4.881 1.00 0.00 H new ATOM 0 HB1 ALA A 36 5.546 -8.281 -7.302 1.00 0.00 H new ATOM 0 HB2 ALA A 36 4.710 -6.953 -6.462 1.00 0.00 H new ATOM 0 HB3 ALA A 36 6.365 -6.718 -7.073 1.00 0.00 H new ATOM 522 N GLU A 37 8.624 -7.859 -5.621 1.00 0.00 N ATOM 523 CA GLU A 37 9.958 -8.410 -5.787 1.00 0.00 C ATOM 524 C GLU A 37 10.480 -8.947 -4.453 1.00 0.00 C ATOM 525 O GLU A 37 11.529 -9.588 -4.405 1.00 0.00 O ATOM 526 CB GLU A 37 10.913 -7.368 -6.370 1.00 0.00 C ATOM 527 CG GLU A 37 10.670 -7.179 -7.869 1.00 0.00 C ATOM 528 CD GLU A 37 11.935 -6.683 -8.572 1.00 0.00 C ATOM 529 OE1 GLU A 37 12.177 -5.458 -8.507 1.00 0.00 O ATOM 530 OE2 GLU A 37 12.632 -7.539 -9.158 1.00 0.00 O ATOM 0 H GLU A 37 8.578 -6.840 -5.645 1.00 0.00 H new ATOM 0 HA GLU A 37 9.902 -9.238 -6.493 1.00 0.00 H new ATOM 0 HB2 GLU A 37 10.779 -6.417 -5.854 1.00 0.00 H new ATOM 0 HB3 GLU A 37 11.944 -7.680 -6.202 1.00 0.00 H new ATOM 0 HG2 GLU A 37 10.351 -8.123 -8.311 1.00 0.00 H new ATOM 0 HG3 GLU A 37 9.861 -6.465 -8.023 1.00 0.00 H new ATOM 537 N ARG A 38 9.725 -8.665 -3.401 1.00 0.00 N ATOM 538 CA ARG A 38 10.098 -9.111 -2.070 1.00 0.00 C ATOM 539 C ARG A 38 9.343 -10.392 -1.708 1.00 0.00 C ATOM 540 O ARG A 38 9.936 -11.347 -1.209 1.00 0.00 O ATOM 541 CB ARG A 38 9.797 -8.036 -1.024 1.00 0.00 C ATOM 542 CG ARG A 38 9.621 -8.656 0.364 1.00 0.00 C ATOM 543 CD ARG A 38 9.463 -7.572 1.432 1.00 0.00 C ATOM 544 NE ARG A 38 10.271 -7.915 2.624 1.00 0.00 N ATOM 545 CZ ARG A 38 10.075 -9.008 3.375 1.00 0.00 C ATOM 546 NH1 ARG A 38 9.098 -9.870 3.062 1.00 0.00 N ATOM 547 NH2 ARG A 38 10.857 -9.239 4.439 1.00 0.00 N ATOM 0 H ARG A 38 8.856 -8.133 -3.444 1.00 0.00 H new ATOM 0 HA ARG A 38 11.170 -9.307 -2.074 1.00 0.00 H new ATOM 0 HB2 ARG A 38 10.608 -7.308 -1.001 1.00 0.00 H new ATOM 0 HB3 ARG A 38 8.892 -7.496 -1.302 1.00 0.00 H new ATOM 0 HG2 ARG A 38 8.746 -9.306 0.368 1.00 0.00 H new ATOM 0 HG3 ARG A 38 10.483 -9.281 0.599 1.00 0.00 H new ATOM 0 HD2 ARG A 38 9.779 -6.608 1.033 1.00 0.00 H new ATOM 0 HD3 ARG A 38 8.414 -7.474 1.710 1.00 0.00 H new ATOM 0 HE ARG A 38 11.024 -7.280 2.890 1.00 0.00 H new ATOM 0 HH11 ARG A 38 8.503 -9.695 2.252 1.00 0.00 H new ATOM 0 HH12 ARG A 38 8.949 -10.702 3.634 1.00 0.00 H new ATOM 0 HH21 ARG A 38 11.601 -8.583 4.677 1.00 0.00 H new ATOM 0 HH22 ARG A 38 10.708 -10.071 5.011 1.00 0.00 H new ATOM 561 N ILE A 39 8.045 -10.370 -1.973 1.00 0.00 N ATOM 562 CA ILE A 39 7.202 -11.517 -1.681 1.00 0.00 C ATOM 563 C ILE A 39 7.263 -12.500 -2.852 1.00 0.00 C ATOM 564 O ILE A 39 7.175 -13.711 -2.656 1.00 0.00 O ATOM 565 CB ILE A 39 5.783 -11.064 -1.331 1.00 0.00 C ATOM 566 CG1 ILE A 39 5.091 -10.442 -2.545 1.00 0.00 C ATOM 567 CG2 ILE A 39 5.791 -10.119 -0.128 1.00 0.00 C ATOM 568 CD1 ILE A 39 3.716 -9.887 -2.167 1.00 0.00 C ATOM 0 H ILE A 39 7.556 -9.576 -2.387 1.00 0.00 H new ATOM 0 HA ILE A 39 7.569 -12.046 -0.801 1.00 0.00 H new ATOM 0 HB ILE A 39 5.204 -11.942 -1.046 1.00 0.00 H new ATOM 0 HG12 ILE A 39 5.711 -9.643 -2.951 1.00 0.00 H new ATOM 0 HG13 ILE A 39 4.982 -11.191 -3.329 1.00 0.00 H new ATOM 0 HG21 ILE A 39 4.770 -9.812 0.100 1.00 0.00 H new ATOM 0 HG22 ILE A 39 6.217 -10.632 0.734 1.00 0.00 H new ATOM 0 HG23 ILE A 39 6.391 -9.239 -0.360 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.245 -9.450 -3.048 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.091 -10.693 -1.784 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.831 -9.121 -1.400 1.00 0.00 H new ATOM 580 N GLY A 40 7.411 -11.942 -4.045 1.00 0.00 N ATOM 581 CA GLY A 40 7.484 -12.754 -5.247 1.00 0.00 C ATOM 582 C GLY A 40 6.250 -12.544 -6.126 1.00 0.00 C ATOM 583 O GLY A 40 5.901 -13.408 -6.930 1.00 0.00 O ATOM 0 H GLY A 40 7.482 -10.937 -4.204 1.00 0.00 H new ATOM 0 HA2 GLY A 40 8.383 -12.499 -5.809 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.566 -13.806 -4.975 1.00 0.00 H new ATOM 587 N TRP A 41 5.622 -11.392 -5.944 1.00 0.00 N ATOM 588 CA TRP A 41 4.434 -11.057 -6.710 1.00 0.00 C ATOM 589 C TRP A 41 3.301 -11.978 -6.251 1.00 0.00 C ATOM 590 O TRP A 41 2.244 -12.027 -6.878 1.00 0.00 O ATOM 591 CB TRP A 41 4.706 -11.149 -8.213 1.00 0.00 C ATOM 592 CG TRP A 41 5.852 -10.256 -8.693 1.00 0.00 C ATOM 593 CD1 TRP A 41 7.165 -10.409 -8.473 1.00 0.00 C ATOM 594 CD2 TRP A 41 5.733 -9.058 -9.489 1.00 0.00 C ATOM 595 NE1 TRP A 41 7.898 -9.401 -9.066 1.00 0.00 N ATOM 596 CE2 TRP A 41 7.000 -8.554 -9.703 1.00 0.00 C ATOM 597 CE3 TRP A 41 4.594 -8.421 -10.010 1.00 0.00 C ATOM 598 CZ2 TRP A 41 7.247 -7.391 -10.442 1.00 0.00 C ATOM 599 CZ3 TRP A 41 4.857 -7.260 -10.746 1.00 0.00 C ATOM 600 CH2 TRP A 41 6.126 -6.740 -10.971 1.00 0.00 C ATOM 0 H TRP A 41 5.914 -10.678 -5.276 1.00 0.00 H new ATOM 0 HA TRP A 41 4.138 -10.023 -6.530 1.00 0.00 H new ATOM 0 HB2 TRP A 41 4.934 -12.184 -8.468 1.00 0.00 H new ATOM 0 HB3 TRP A 41 3.798 -10.880 -8.753 1.00 0.00 H new ATOM 0 HD1 TRP A 41 7.596 -11.219 -7.903 1.00 0.00 H new ATOM 0 HE1 TRP A 41 8.912 -9.297 -9.041 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.594 -8.798 -9.855 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 8.248 -7.016 -10.596 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 4.015 -6.731 -11.168 1.00 0.00 H new ATOM 0 HH2 TRP A 41 6.247 -5.837 -11.552 1.00 0.00 H new ATOM 611 N ARG A 42 3.560 -12.684 -5.161 1.00 0.00 N ATOM 612 CA ARG A 42 2.576 -13.600 -4.611 1.00 0.00 C ATOM 613 C ARG A 42 2.130 -13.130 -3.225 1.00 0.00 C ATOM 614 O ARG A 42 2.713 -12.205 -2.661 1.00 0.00 O ATOM 615 CB ARG A 42 3.141 -15.018 -4.504 1.00 0.00 C ATOM 616 CG ARG A 42 3.966 -15.183 -3.226 1.00 0.00 C ATOM 617 CD ARG A 42 4.593 -16.577 -3.155 1.00 0.00 C ATOM 618 NE ARG A 42 5.486 -16.672 -1.979 1.00 0.00 N ATOM 619 CZ ARG A 42 6.296 -17.710 -1.731 1.00 0.00 C ATOM 620 NH1 ARG A 42 6.329 -18.750 -2.576 1.00 0.00 N ATOM 621 NH2 ARG A 42 7.071 -17.710 -0.639 1.00 0.00 N ATOM 0 H ARG A 42 4.438 -12.640 -4.643 1.00 0.00 H new ATOM 0 HA ARG A 42 1.721 -13.613 -5.287 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.325 -15.740 -4.510 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.763 -15.232 -5.373 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.749 -14.426 -3.194 1.00 0.00 H new ATOM 0 HG3 ARG A 42 3.331 -15.021 -2.355 1.00 0.00 H new ATOM 0 HD2 ARG A 42 3.811 -17.333 -3.090 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.156 -16.778 -4.066 1.00 0.00 H new ATOM 0 HE ARG A 42 5.485 -15.898 -1.315 1.00 0.00 H new ATOM 0 HH11 ARG A 42 5.738 -18.751 -3.407 1.00 0.00 H new ATOM 0 HH12 ARG A 42 6.945 -19.541 -2.388 1.00 0.00 H new ATOM 0 HH21 ARG A 42 7.045 -16.919 0.005 1.00 0.00 H new ATOM 0 HH22 ARG A 42 7.687 -18.501 -0.451 1.00 0.00 H new ATOM 635 N ILE A 43 1.099 -13.789 -2.715 1.00 0.00 N ATOM 636 CA ILE A 43 0.568 -13.450 -1.405 1.00 0.00 C ATOM 637 C ILE A 43 0.401 -14.728 -0.581 1.00 0.00 C ATOM 638 O ILE A 43 -0.036 -15.754 -1.101 1.00 0.00 O ATOM 639 CB ILE A 43 -0.719 -12.635 -1.543 1.00 0.00 C ATOM 640 CG1 ILE A 43 -0.454 -11.310 -2.262 1.00 0.00 C ATOM 641 CG2 ILE A 43 -1.384 -12.425 -0.182 1.00 0.00 C ATOM 642 CD1 ILE A 43 -1.723 -10.790 -2.939 1.00 0.00 C ATOM 0 H ILE A 43 0.618 -14.556 -3.185 1.00 0.00 H new ATOM 0 HA ILE A 43 1.266 -12.811 -0.865 1.00 0.00 H new ATOM 0 HB ILE A 43 -1.418 -13.202 -2.158 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -0.090 -10.571 -1.548 1.00 0.00 H new ATOM 0 HG13 ILE A 43 0.330 -11.447 -3.007 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -2.297 -11.843 -0.309 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -1.629 -13.392 0.256 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -0.701 -11.890 0.478 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -1.507 -9.848 -3.442 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -2.071 -11.520 -3.670 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -2.497 -10.631 -2.188 1.00 0.00 H new ATOM 654 N GLN A 44 0.758 -14.625 0.691 1.00 0.00 N ATOM 655 CA GLN A 44 0.653 -15.761 1.592 1.00 0.00 C ATOM 656 C GLN A 44 0.476 -15.279 3.033 1.00 0.00 C ATOM 657 O GLN A 44 0.586 -14.086 3.311 1.00 0.00 O ATOM 658 CB GLN A 44 1.872 -16.676 1.465 1.00 0.00 C ATOM 659 CG GLN A 44 1.712 -17.642 0.289 1.00 0.00 C ATOM 660 CD GLN A 44 2.159 -19.054 0.675 1.00 0.00 C ATOM 661 OE1 GLN A 44 1.359 -19.947 0.901 1.00 0.00 O ATOM 662 NE2 GLN A 44 3.479 -19.205 0.737 1.00 0.00 N ATOM 0 H GLN A 44 1.120 -13.773 1.119 1.00 0.00 H new ATOM 0 HA GLN A 44 -0.226 -16.342 1.313 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.770 -16.074 1.326 1.00 0.00 H new ATOM 0 HB3 GLN A 44 2.006 -17.240 2.388 1.00 0.00 H new ATOM 0 HG2 GLN A 44 0.670 -17.661 -0.031 1.00 0.00 H new ATOM 0 HG3 GLN A 44 2.300 -17.289 -0.559 1.00 0.00 H new ATOM 0 HE21 GLN A 44 4.093 -18.416 0.536 1.00 0.00 H new ATOM 0 HE22 GLN A 44 3.878 -20.110 0.986 1.00 0.00 H new ATOM 671 N ARG A 45 0.205 -16.233 3.912 1.00 0.00 N ATOM 672 CA ARG A 45 0.012 -15.921 5.319 1.00 0.00 C ATOM 673 C ARG A 45 1.301 -15.354 5.918 1.00 0.00 C ATOM 674 O ARG A 45 1.275 -14.733 6.980 1.00 0.00 O ATOM 675 CB ARG A 45 -0.404 -17.165 6.106 1.00 0.00 C ATOM 676 CG ARG A 45 0.595 -18.305 5.899 1.00 0.00 C ATOM 677 CD ARG A 45 1.493 -18.477 7.125 1.00 0.00 C ATOM 678 NE ARG A 45 0.915 -19.488 8.039 1.00 0.00 N ATOM 679 CZ ARG A 45 1.592 -20.077 9.033 1.00 0.00 C ATOM 680 NH1 ARG A 45 2.876 -19.761 9.249 1.00 0.00 N ATOM 681 NH2 ARG A 45 0.986 -20.983 9.812 1.00 0.00 N ATOM 0 H ARG A 45 0.114 -17.222 3.678 1.00 0.00 H new ATOM 0 HA ARG A 45 -0.783 -15.178 5.389 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -0.470 -16.923 7.167 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -1.397 -17.485 5.789 1.00 0.00 H new ATOM 0 HG2 ARG A 45 0.058 -19.233 5.704 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.208 -18.101 5.021 1.00 0.00 H new ATOM 0 HD2 ARG A 45 2.491 -18.784 6.814 1.00 0.00 H new ATOM 0 HD3 ARG A 45 1.600 -17.525 7.644 1.00 0.00 H new ATOM 0 HE ARG A 45 -0.061 -19.753 7.903 1.00 0.00 H new ATOM 0 HH11 ARG A 45 3.338 -19.072 8.656 1.00 0.00 H new ATOM 0 HH12 ARG A 45 3.391 -20.210 10.006 1.00 0.00 H new ATOM 0 HH21 ARG A 45 0.009 -21.224 9.648 1.00 0.00 H new ATOM 0 HH22 ARG A 45 1.502 -21.431 10.569 1.00 0.00 H new ATOM 695 N GLN A 46 2.397 -15.587 5.211 1.00 0.00 N ATOM 696 CA GLN A 46 3.693 -15.107 5.661 1.00 0.00 C ATOM 697 C GLN A 46 3.891 -13.647 5.246 1.00 0.00 C ATOM 698 O GLN A 46 4.357 -12.831 6.039 1.00 0.00 O ATOM 699 CB GLN A 46 4.821 -15.988 5.121 1.00 0.00 C ATOM 700 CG GLN A 46 4.793 -17.373 5.771 1.00 0.00 C ATOM 701 CD GLN A 46 6.164 -17.736 6.346 1.00 0.00 C ATOM 702 OE1 GLN A 46 7.114 -18.009 5.631 1.00 0.00 O ATOM 703 NE2 GLN A 46 6.214 -17.724 7.675 1.00 0.00 N ATOM 0 H GLN A 46 2.415 -16.101 4.330 1.00 0.00 H new ATOM 0 HA GLN A 46 3.722 -15.163 6.749 1.00 0.00 H new ATOM 0 HB2 GLN A 46 4.724 -16.088 4.040 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.783 -15.512 5.312 1.00 0.00 H new ATOM 0 HG2 GLN A 46 4.045 -17.392 6.564 1.00 0.00 H new ATOM 0 HG3 GLN A 46 4.495 -18.119 5.034 1.00 0.00 H new ATOM 0 HE21 GLN A 46 5.382 -17.486 8.215 1.00 0.00 H new ATOM 0 HE22 GLN A 46 7.085 -17.952 8.155 1.00 0.00 H new ATOM 712 N ASP A 47 3.527 -13.364 4.004 1.00 0.00 N ATOM 713 CA ASP A 47 3.659 -12.017 3.474 1.00 0.00 C ATOM 714 C ASP A 47 2.579 -11.124 4.089 1.00 0.00 C ATOM 715 O ASP A 47 2.715 -9.901 4.103 1.00 0.00 O ATOM 716 CB ASP A 47 3.476 -12.003 1.955 1.00 0.00 C ATOM 717 CG ASP A 47 4.428 -12.917 1.180 1.00 0.00 C ATOM 718 OD1 ASP A 47 5.608 -12.983 1.587 1.00 0.00 O ATOM 719 OD2 ASP A 47 3.953 -13.529 0.199 1.00 0.00 O ATOM 0 H ASP A 47 3.141 -14.044 3.349 1.00 0.00 H new ATOM 0 HA ASP A 47 4.657 -11.653 3.720 1.00 0.00 H new ATOM 0 HB2 ASP A 47 2.451 -12.293 1.725 1.00 0.00 H new ATOM 0 HB3 ASP A 47 3.606 -10.981 1.598 1.00 0.00 H new ATOM 724 N ASP A 48 1.532 -11.769 4.581 1.00 0.00 N ATOM 725 CA ASP A 48 0.430 -11.048 5.195 1.00 0.00 C ATOM 726 C ASP A 48 0.984 -9.882 6.016 1.00 0.00 C ATOM 727 O ASP A 48 0.702 -8.721 5.720 1.00 0.00 O ATOM 728 CB ASP A 48 -0.363 -11.955 6.139 1.00 0.00 C ATOM 729 CG ASP A 48 -1.848 -12.100 5.799 1.00 0.00 C ATOM 730 OD1 ASP A 48 -2.153 -12.127 4.587 1.00 0.00 O ATOM 731 OD2 ASP A 48 -2.644 -12.182 6.759 1.00 0.00 O ATOM 0 H ASP A 48 1.423 -12.783 4.567 1.00 0.00 H new ATOM 0 HA ASP A 48 -0.225 -10.693 4.400 1.00 0.00 H new ATOM 0 HB2 ASP A 48 0.093 -12.945 6.136 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -0.274 -11.566 7.153 1.00 0.00 H new ATOM 736 N GLU A 49 1.762 -10.230 7.030 1.00 0.00 N ATOM 737 CA GLU A 49 2.357 -9.226 7.895 1.00 0.00 C ATOM 738 C GLU A 49 2.829 -8.026 7.070 1.00 0.00 C ATOM 739 O GLU A 49 2.626 -6.879 7.465 1.00 0.00 O ATOM 740 CB GLU A 49 3.509 -9.818 8.710 1.00 0.00 C ATOM 741 CG GLU A 49 3.787 -8.976 9.958 1.00 0.00 C ATOM 742 CD GLU A 49 5.282 -8.958 10.284 1.00 0.00 C ATOM 743 OE1 GLU A 49 5.838 -10.063 10.460 1.00 0.00 O ATOM 744 OE2 GLU A 49 5.834 -7.838 10.350 1.00 0.00 O ATOM 0 H GLU A 49 1.994 -11.193 7.272 1.00 0.00 H new ATOM 0 HA GLU A 49 1.597 -8.883 8.597 1.00 0.00 H new ATOM 0 HB2 GLU A 49 3.265 -10.839 9.003 1.00 0.00 H new ATOM 0 HB3 GLU A 49 4.407 -9.869 8.094 1.00 0.00 H new ATOM 0 HG2 GLU A 49 3.433 -7.957 9.800 1.00 0.00 H new ATOM 0 HG3 GLU A 49 3.231 -9.379 10.805 1.00 0.00 H new ATOM 751 N VAL A 50 3.449 -8.333 5.941 1.00 0.00 N ATOM 752 CA VAL A 50 3.951 -7.295 5.057 1.00 0.00 C ATOM 753 C VAL A 50 2.785 -6.694 4.269 1.00 0.00 C ATOM 754 O VAL A 50 2.719 -5.480 4.080 1.00 0.00 O ATOM 755 CB VAL A 50 5.052 -7.860 4.157 1.00 0.00 C ATOM 756 CG1 VAL A 50 5.843 -6.736 3.485 1.00 0.00 C ATOM 757 CG2 VAL A 50 5.979 -8.789 4.943 1.00 0.00 C ATOM 0 H VAL A 50 3.615 -9.286 5.618 1.00 0.00 H new ATOM 0 HA VAL A 50 4.404 -6.489 5.634 1.00 0.00 H new ATOM 0 HB VAL A 50 4.575 -8.448 3.373 1.00 0.00 H new ATOM 0 HG11 VAL A 50 6.619 -7.166 2.851 1.00 0.00 H new ATOM 0 HG12 VAL A 50 5.171 -6.132 2.876 1.00 0.00 H new ATOM 0 HG13 VAL A 50 6.304 -6.109 4.248 1.00 0.00 H new ATOM 0 HG21 VAL A 50 6.752 -9.177 4.280 1.00 0.00 H new ATOM 0 HG22 VAL A 50 6.444 -8.234 5.758 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.402 -9.618 5.352 1.00 0.00 H new ATOM 767 N ILE A 51 1.894 -7.571 3.831 1.00 0.00 N ATOM 768 CA ILE A 51 0.734 -7.143 3.068 1.00 0.00 C ATOM 769 C ILE A 51 -0.045 -6.102 3.874 1.00 0.00 C ATOM 770 O ILE A 51 -0.365 -5.029 3.365 1.00 0.00 O ATOM 771 CB ILE A 51 -0.106 -8.350 2.646 1.00 0.00 C ATOM 772 CG1 ILE A 51 0.740 -9.365 1.875 1.00 0.00 C ATOM 773 CG2 ILE A 51 -1.338 -7.910 1.853 1.00 0.00 C ATOM 774 CD1 ILE A 51 0.663 -9.110 0.368 1.00 0.00 C ATOM 0 H ILE A 51 1.952 -8.577 3.990 1.00 0.00 H new ATOM 0 HA ILE A 51 1.044 -6.662 2.141 1.00 0.00 H new ATOM 0 HB ILE A 51 -0.464 -8.848 3.547 1.00 0.00 H new ATOM 0 HG12 ILE A 51 1.777 -9.305 2.205 1.00 0.00 H new ATOM 0 HG13 ILE A 51 0.393 -10.375 2.095 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -1.918 -8.787 1.565 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -1.953 -7.255 2.470 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -1.022 -7.374 0.958 1.00 0.00 H new ATOM 0 HD11 ILE A 51 1.273 -9.845 -0.157 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -0.372 -9.195 0.037 1.00 0.00 H new ATOM 0 HD13 ILE A 51 1.033 -8.108 0.149 1.00 0.00 H new ATOM 786 N GLN A 52 -0.328 -6.456 5.119 1.00 0.00 N ATOM 787 CA GLN A 52 -1.064 -5.566 6.001 1.00 0.00 C ATOM 788 C GLN A 52 -0.214 -4.343 6.350 1.00 0.00 C ATOM 789 O GLN A 52 -0.685 -3.210 6.263 1.00 0.00 O ATOM 790 CB GLN A 52 -1.516 -6.299 7.266 1.00 0.00 C ATOM 791 CG GLN A 52 -2.711 -7.209 6.975 1.00 0.00 C ATOM 792 CD GLN A 52 -2.614 -8.512 7.770 1.00 0.00 C ATOM 793 OE1 GLN A 52 -1.753 -9.392 7.264 1.00 0.00 O flip ATOM 794 NE2 GLN A 52 -3.276 -8.707 8.776 1.00 0.00 N flip ATOM 0 H GLN A 52 -0.061 -7.347 5.538 1.00 0.00 H new ATOM 0 HA GLN A 52 -1.958 -5.226 5.479 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -0.691 -6.891 7.662 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -1.785 -5.574 8.034 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -3.637 -6.692 7.229 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -2.752 -7.432 5.909 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -3.919 -7.989 9.111 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -3.187 -9.588 9.282 1.00 0.00 H new ATOM 803 N ARG A 53 1.024 -4.613 6.738 1.00 0.00 N ATOM 804 CA ARG A 53 1.944 -3.548 7.101 1.00 0.00 C ATOM 805 C ARG A 53 2.110 -2.571 5.935 1.00 0.00 C ATOM 806 O ARG A 53 2.174 -1.360 6.140 1.00 0.00 O ATOM 807 CB ARG A 53 3.313 -4.111 7.485 1.00 0.00 C ATOM 808 CG ARG A 53 4.355 -2.995 7.589 1.00 0.00 C ATOM 809 CD ARG A 53 3.946 -1.959 8.639 1.00 0.00 C ATOM 810 NE ARG A 53 5.061 -1.016 8.879 1.00 0.00 N ATOM 811 CZ ARG A 53 5.146 -0.210 9.947 1.00 0.00 C ATOM 812 NH1 ARG A 53 4.183 -0.228 10.878 1.00 0.00 N ATOM 813 NH2 ARG A 53 6.194 0.614 10.082 1.00 0.00 N ATOM 0 H ARG A 53 1.411 -5.554 6.809 1.00 0.00 H new ATOM 0 HA ARG A 53 1.525 -3.025 7.961 1.00 0.00 H new ATOM 0 HB2 ARG A 53 3.240 -4.636 8.438 1.00 0.00 H new ATOM 0 HB3 ARG A 53 3.631 -4.842 6.742 1.00 0.00 H new ATOM 0 HG2 ARG A 53 5.324 -3.420 7.851 1.00 0.00 H new ATOM 0 HG3 ARG A 53 4.471 -2.510 6.620 1.00 0.00 H new ATOM 0 HD2 ARG A 53 3.064 -1.414 8.301 1.00 0.00 H new ATOM 0 HD3 ARG A 53 3.675 -2.459 9.569 1.00 0.00 H new ATOM 0 HE ARG A 53 5.811 -0.977 8.189 1.00 0.00 H new ATOM 0 HH11 ARG A 53 3.385 -0.855 10.774 1.00 0.00 H new ATOM 0 HH12 ARG A 53 4.248 0.385 11.691 1.00 0.00 H new ATOM 0 HH21 ARG A 53 6.927 0.628 9.372 1.00 0.00 H new ATOM 0 HH22 ARG A 53 6.259 1.227 10.894 1.00 0.00 H new ATOM 827 N PHE A 54 2.176 -3.134 4.738 1.00 0.00 N ATOM 828 CA PHE A 54 2.334 -2.327 3.539 1.00 0.00 C ATOM 829 C PHE A 54 1.143 -1.386 3.351 1.00 0.00 C ATOM 830 O PHE A 54 1.321 -0.206 3.049 1.00 0.00 O ATOM 831 CB PHE A 54 2.397 -3.293 2.355 1.00 0.00 C ATOM 832 CG PHE A 54 2.383 -2.605 0.989 1.00 0.00 C ATOM 833 CD1 PHE A 54 1.198 -2.305 0.391 1.00 0.00 C ATOM 834 CD2 PHE A 54 3.554 -2.293 0.372 1.00 0.00 C ATOM 835 CE1 PHE A 54 1.184 -1.666 -0.877 1.00 0.00 C ATOM 836 CE2 PHE A 54 3.540 -1.654 -0.896 1.00 0.00 C ATOM 837 CZ PHE A 54 2.355 -1.354 -1.494 1.00 0.00 C ATOM 0 H PHE A 54 2.123 -4.139 4.572 1.00 0.00 H new ATOM 0 HA PHE A 54 3.235 -1.718 3.616 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.302 -3.895 2.438 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.552 -3.979 2.414 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.268 -2.553 0.881 1.00 0.00 H new ATOM 0 HD2 PHE A 54 4.495 -2.531 0.846 1.00 0.00 H new ATOM 0 HE1 PHE A 54 0.243 -1.428 -1.351 1.00 0.00 H new ATOM 0 HE2 PHE A 54 4.470 -1.406 -1.386 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.345 -0.868 -2.459 1.00 0.00 H new ATOM 847 N CYS A 55 -0.045 -1.941 3.538 1.00 0.00 N ATOM 848 CA CYS A 55 -1.265 -1.166 3.393 1.00 0.00 C ATOM 849 C CYS A 55 -1.261 -0.061 4.451 1.00 0.00 C ATOM 850 O CYS A 55 -2.031 0.894 4.360 1.00 0.00 O ATOM 851 CB CYS A 55 -2.511 -2.048 3.492 1.00 0.00 C ATOM 852 SG CYS A 55 -4.018 -1.026 3.303 1.00 0.00 S ATOM 0 H CYS A 55 -0.189 -2.919 3.789 1.00 0.00 H new ATOM 0 HA CYS A 55 -1.297 -0.716 2.401 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -2.484 -2.817 2.720 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -2.528 -2.561 4.453 1.00 0.00 H new ATOM 0 HG CYS A 55 -4.468 -1.137 2.089 1.00 0.00 H new ATOM 858 N GLN A 56 -0.386 -0.229 5.432 1.00 0.00 N ATOM 859 CA GLN A 56 -0.272 0.742 6.507 1.00 0.00 C ATOM 860 C GLN A 56 0.658 1.885 6.094 1.00 0.00 C ATOM 861 O GLN A 56 0.447 3.033 6.482 1.00 0.00 O ATOM 862 CB GLN A 56 0.215 0.078 7.796 1.00 0.00 C ATOM 863 CG GLN A 56 1.536 0.693 8.265 1.00 0.00 C ATOM 864 CD GLN A 56 1.323 2.113 8.792 1.00 0.00 C ATOM 865 OE1 GLN A 56 0.212 2.607 8.889 1.00 0.00 O ATOM 866 NE2 GLN A 56 2.447 2.740 9.126 1.00 0.00 N ATOM 0 H GLN A 56 0.250 -1.023 5.505 1.00 0.00 H new ATOM 0 HA GLN A 56 -1.261 1.157 6.702 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -0.539 0.191 8.575 1.00 0.00 H new ATOM 0 HB3 GLN A 56 0.346 -0.992 7.631 1.00 0.00 H new ATOM 0 HG2 GLN A 56 1.973 0.072 9.048 1.00 0.00 H new ATOM 0 HG3 GLN A 56 2.247 0.711 7.439 1.00 0.00 H new ATOM 0 HE21 GLN A 56 3.345 2.268 9.020 1.00 0.00 H new ATOM 0 HE22 GLN A 56 2.411 3.693 9.488 1.00 0.00 H new ATOM 875 N GLU A 57 1.667 1.531 5.311 1.00 0.00 N ATOM 876 CA GLU A 57 2.629 2.512 4.841 1.00 0.00 C ATOM 877 C GLU A 57 2.127 3.177 3.558 1.00 0.00 C ATOM 878 O GLU A 57 2.364 4.363 3.335 1.00 0.00 O ATOM 879 CB GLU A 57 4.003 1.874 4.626 1.00 0.00 C ATOM 880 CG GLU A 57 4.056 1.123 3.294 1.00 0.00 C ATOM 881 CD GLU A 57 5.491 0.720 2.948 1.00 0.00 C ATOM 882 OE1 GLU A 57 6.175 1.548 2.309 1.00 0.00 O ATOM 883 OE2 GLU A 57 5.871 -0.407 3.331 1.00 0.00 O ATOM 0 H GLU A 57 1.839 0.578 4.991 1.00 0.00 H new ATOM 0 HA GLU A 57 2.737 3.280 5.607 1.00 0.00 H new ATOM 0 HB2 GLU A 57 4.773 2.645 4.644 1.00 0.00 H new ATOM 0 HB3 GLU A 57 4.221 1.187 5.444 1.00 0.00 H new ATOM 0 HG2 GLU A 57 3.428 0.234 3.349 1.00 0.00 H new ATOM 0 HG3 GLU A 57 3.650 1.752 2.502 1.00 0.00 H new ATOM 890 N THR A 58 1.441 2.383 2.748 1.00 0.00 N ATOM 891 CA THR A 58 0.903 2.880 1.493 1.00 0.00 C ATOM 892 C THR A 58 -0.567 3.269 1.660 1.00 0.00 C ATOM 893 O THR A 58 -0.904 4.452 1.660 1.00 0.00 O ATOM 894 CB THR A 58 1.131 1.809 0.424 1.00 0.00 C ATOM 895 OG1 THR A 58 0.446 0.665 0.928 1.00 0.00 O ATOM 896 CG2 THR A 58 2.592 1.363 0.344 1.00 0.00 C ATOM 0 H THR A 58 1.246 1.400 2.937 1.00 0.00 H new ATOM 0 HA THR A 58 1.413 3.790 1.176 1.00 0.00 H new ATOM 0 HB THR A 58 0.815 2.192 -0.546 1.00 0.00 H new ATOM 0 HG1 THR A 58 0.888 -0.149 0.608 1.00 0.00 H new ATOM 0 HG21 THR A 58 2.698 0.603 -0.430 1.00 0.00 H new ATOM 0 HG22 THR A 58 3.221 2.219 0.100 1.00 0.00 H new ATOM 0 HG23 THR A 58 2.899 0.949 1.304 1.00 0.00 H new ATOM 904 N GLY A 59 -1.403 2.251 1.799 1.00 0.00 N ATOM 905 CA GLY A 59 -2.830 2.471 1.966 1.00 0.00 C ATOM 906 C GLY A 59 -3.631 1.694 0.920 1.00 0.00 C ATOM 907 O GLY A 59 -4.859 1.771 0.890 1.00 0.00 O ATOM 0 H GLY A 59 -1.120 1.271 1.799 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -3.135 2.162 2.966 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -3.050 3.535 1.881 1.00 0.00 H new ATOM 911 N VAL A 60 -2.905 0.964 0.087 1.00 0.00 N ATOM 912 CA VAL A 60 -3.533 0.173 -0.958 1.00 0.00 C ATOM 913 C VAL A 60 -4.194 -1.057 -0.333 1.00 0.00 C ATOM 914 O VAL A 60 -3.663 -1.640 0.611 1.00 0.00 O ATOM 915 CB VAL A 60 -2.506 -0.182 -2.034 1.00 0.00 C ATOM 916 CG1 VAL A 60 -3.104 -1.136 -3.070 1.00 0.00 C ATOM 917 CG2 VAL A 60 -1.955 1.079 -2.704 1.00 0.00 C ATOM 0 H VAL A 60 -1.887 0.903 0.114 1.00 0.00 H new ATOM 0 HA VAL A 60 -4.317 0.747 -1.453 1.00 0.00 H new ATOM 0 HB VAL A 60 -1.675 -0.693 -1.548 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -2.353 -1.372 -3.824 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -3.425 -2.054 -2.577 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -3.961 -0.663 -3.548 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -1.227 0.798 -3.465 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -2.772 1.630 -3.169 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -1.473 1.708 -1.955 1.00 0.00 H new ATOM 927 N PRO A 61 -5.375 -1.425 -0.900 1.00 0.00 N ATOM 928 CA PRO A 61 -6.114 -2.575 -0.408 1.00 0.00 C ATOM 929 C PRO A 61 -5.454 -3.882 -0.852 1.00 0.00 C ATOM 930 O PRO A 61 -4.983 -3.991 -1.984 1.00 0.00 O ATOM 931 CB PRO A 61 -7.520 -2.403 -0.959 1.00 0.00 C ATOM 932 CG PRO A 61 -7.399 -1.420 -2.112 1.00 0.00 C ATOM 933 CD PRO A 61 -6.034 -0.758 -2.019 1.00 0.00 C ATOM 0 HA PRO A 61 -6.130 -2.630 0.680 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -7.925 -3.356 -1.299 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -8.196 -2.024 -0.192 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.509 -1.935 -3.066 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -8.190 -0.672 -2.061 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -5.469 -0.883 -2.943 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.125 0.314 -1.843 1.00 0.00 H new ATOM 941 N ARG A 62 -5.439 -4.841 0.062 1.00 0.00 N ATOM 942 CA ARG A 62 -4.844 -6.136 -0.222 1.00 0.00 C ATOM 943 C ARG A 62 -5.366 -6.680 -1.553 1.00 0.00 C ATOM 944 O ARG A 62 -4.582 -7.038 -2.431 1.00 0.00 O ATOM 945 CB ARG A 62 -5.157 -7.141 0.889 1.00 0.00 C ATOM 946 CG ARG A 62 -4.688 -8.546 0.506 1.00 0.00 C ATOM 947 CD ARG A 62 -4.968 -9.543 1.631 1.00 0.00 C ATOM 948 NE ARG A 62 -5.611 -10.758 1.082 1.00 0.00 N ATOM 949 CZ ARG A 62 -5.953 -11.825 1.817 1.00 0.00 C ATOM 950 NH1 ARG A 62 -5.716 -11.834 3.136 1.00 0.00 N ATOM 951 NH2 ARG A 62 -6.532 -12.883 1.234 1.00 0.00 N ATOM 0 H ARG A 62 -5.829 -4.747 1.000 1.00 0.00 H new ATOM 0 HA ARG A 62 -3.764 -5.999 -0.280 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -4.669 -6.830 1.813 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -6.230 -7.152 1.083 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -5.195 -8.867 -0.404 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -3.620 -8.530 0.287 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -4.037 -9.809 2.132 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -5.615 -9.086 2.380 1.00 0.00 H new ATOM 0 HE ARG A 62 -5.806 -10.785 0.081 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -5.275 -11.029 3.580 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -5.976 -12.646 3.695 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -6.713 -12.877 0.230 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -6.792 -13.695 1.794 1.00 0.00 H new ATOM 965 N GLN A 63 -6.685 -6.725 -1.662 1.00 0.00 N ATOM 966 CA GLN A 63 -7.321 -7.219 -2.871 1.00 0.00 C ATOM 967 C GLN A 63 -6.705 -6.553 -4.104 1.00 0.00 C ATOM 968 O GLN A 63 -6.627 -7.163 -5.169 1.00 0.00 O ATOM 969 CB GLN A 63 -8.834 -6.997 -2.826 1.00 0.00 C ATOM 970 CG GLN A 63 -9.562 -7.999 -3.724 1.00 0.00 C ATOM 971 CD GLN A 63 -10.846 -7.392 -4.294 1.00 0.00 C ATOM 972 OE1 GLN A 63 -11.051 -6.190 -4.288 1.00 0.00 O ATOM 973 NE2 GLN A 63 -11.696 -8.289 -4.786 1.00 0.00 N ATOM 0 H GLN A 63 -7.332 -6.427 -0.932 1.00 0.00 H new ATOM 0 HA GLN A 63 -7.147 -8.293 -2.937 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -9.190 -7.097 -1.800 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -9.066 -5.981 -3.146 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -8.907 -8.305 -4.540 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -9.802 -8.897 -3.154 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -11.462 -9.281 -4.760 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -12.582 -7.984 -5.190 1.00 0.00 H new ATOM 982 N VAL A 64 -6.284 -5.311 -3.918 1.00 0.00 N ATOM 983 CA VAL A 64 -5.678 -4.556 -5.001 1.00 0.00 C ATOM 984 C VAL A 64 -4.218 -4.986 -5.163 1.00 0.00 C ATOM 985 O VAL A 64 -3.767 -5.259 -6.274 1.00 0.00 O ATOM 986 CB VAL A 64 -5.835 -3.056 -4.745 1.00 0.00 C ATOM 987 CG1 VAL A 64 -4.692 -2.268 -5.388 1.00 0.00 C ATOM 988 CG2 VAL A 64 -7.193 -2.554 -5.240 1.00 0.00 C ATOM 0 H VAL A 64 -6.351 -4.808 -3.033 1.00 0.00 H new ATOM 0 HA VAL A 64 -6.185 -4.766 -5.943 1.00 0.00 H new ATOM 0 HB VAL A 64 -5.790 -2.894 -3.668 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -4.827 -1.205 -5.191 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -3.742 -2.597 -4.967 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -4.691 -2.441 -6.464 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -7.279 -1.485 -5.046 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -7.280 -2.736 -6.311 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -7.989 -3.083 -4.716 1.00 0.00 H new ATOM 998 N LEU A 65 -3.521 -5.032 -4.037 1.00 0.00 N ATOM 999 CA LEU A 65 -2.122 -5.424 -4.040 1.00 0.00 C ATOM 1000 C LEU A 65 -1.982 -6.797 -4.700 1.00 0.00 C ATOM 1001 O LEU A 65 -0.900 -7.164 -5.156 1.00 0.00 O ATOM 1002 CB LEU A 65 -1.545 -5.361 -2.624 1.00 0.00 C ATOM 1003 CG LEU A 65 -0.021 -5.436 -2.516 1.00 0.00 C ATOM 1004 CD1 LEU A 65 0.489 -6.824 -2.909 1.00 0.00 C ATOM 1005 CD2 LEU A 65 0.642 -4.328 -3.338 1.00 0.00 C ATOM 0 H LEU A 65 -3.899 -4.804 -3.117 1.00 0.00 H new ATOM 0 HA LEU A 65 -1.532 -4.724 -4.632 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -1.877 -4.433 -2.159 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -1.971 -6.179 -2.043 1.00 0.00 H new ATOM 0 HG LEU A 65 0.256 -5.274 -1.474 1.00 0.00 H new ATOM 0 HD11 LEU A 65 1.575 -6.850 -2.823 1.00 0.00 H new ATOM 0 HD12 LEU A 65 0.055 -7.572 -2.246 1.00 0.00 H new ATOM 0 HD13 LEU A 65 0.201 -7.040 -3.938 1.00 0.00 H new ATOM 0 HD21 LEU A 65 1.725 -4.404 -3.244 1.00 0.00 H new ATOM 0 HD22 LEU A 65 0.360 -4.434 -4.386 1.00 0.00 H new ATOM 0 HD23 LEU A 65 0.313 -3.356 -2.970 1.00 0.00 H new ATOM 1017 N LYS A 66 -3.093 -7.519 -4.731 1.00 0.00 N ATOM 1018 CA LYS A 66 -3.108 -8.844 -5.328 1.00 0.00 C ATOM 1019 C LYS A 66 -3.229 -8.712 -6.847 1.00 0.00 C ATOM 1020 O LYS A 66 -2.278 -8.988 -7.576 1.00 0.00 O ATOM 1021 CB LYS A 66 -4.204 -9.704 -4.695 1.00 0.00 C ATOM 1022 CG LYS A 66 -4.573 -10.878 -5.605 1.00 0.00 C ATOM 1023 CD LYS A 66 -5.344 -11.949 -4.832 1.00 0.00 C ATOM 1024 CE LYS A 66 -6.854 -11.766 -5.000 1.00 0.00 C ATOM 1025 NZ LYS A 66 -7.444 -12.936 -5.689 1.00 0.00 N ATOM 0 H LYS A 66 -3.989 -7.212 -4.352 1.00 0.00 H new ATOM 0 HA LYS A 66 -2.171 -9.364 -5.127 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -3.864 -10.080 -3.730 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -5.087 -9.094 -4.507 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -5.177 -10.521 -6.439 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -3.668 -11.312 -6.030 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -5.052 -12.938 -5.185 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -5.083 -11.898 -3.775 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -7.322 -11.637 -4.024 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -7.055 -10.860 -5.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -8.469 -12.796 -5.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -7.010 -13.041 -6.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -7.268 -13.794 -5.128 1.00 0.00 H new ATOM 1039 N VAL A 67 -4.409 -8.291 -7.280 1.00 0.00 N ATOM 1040 CA VAL A 67 -4.667 -8.119 -8.700 1.00 0.00 C ATOM 1041 C VAL A 67 -3.568 -7.249 -9.312 1.00 0.00 C ATOM 1042 O VAL A 67 -3.050 -7.559 -10.384 1.00 0.00 O ATOM 1043 CB VAL A 67 -6.071 -7.547 -8.911 1.00 0.00 C ATOM 1044 CG1 VAL A 67 -7.142 -8.554 -8.487 1.00 0.00 C ATOM 1045 CG2 VAL A 67 -6.239 -6.221 -8.167 1.00 0.00 C ATOM 0 H VAL A 67 -5.196 -8.064 -6.673 1.00 0.00 H new ATOM 0 HA VAL A 67 -4.642 -9.081 -9.212 1.00 0.00 H new ATOM 0 HB VAL A 67 -6.198 -7.352 -9.976 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -8.130 -8.123 -8.647 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -7.042 -9.463 -9.080 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -7.018 -8.794 -7.431 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -7.245 -5.836 -8.333 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -6.083 -6.380 -7.100 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -5.509 -5.501 -8.537 1.00 0.00 H new ATOM 1055 N TRP A 68 -3.245 -6.176 -8.605 1.00 0.00 N ATOM 1056 CA TRP A 68 -2.217 -5.258 -9.066 1.00 0.00 C ATOM 1057 C TRP A 68 -1.086 -6.085 -9.682 1.00 0.00 C ATOM 1058 O TRP A 68 -0.790 -5.952 -10.868 1.00 0.00 O ATOM 1059 CB TRP A 68 -1.743 -4.350 -7.930 1.00 0.00 C ATOM 1060 CG TRP A 68 -0.657 -3.354 -8.341 1.00 0.00 C ATOM 1061 CD1 TRP A 68 -0.812 -2.089 -8.757 1.00 0.00 C ATOM 1062 CD2 TRP A 68 0.766 -3.592 -8.357 1.00 0.00 C ATOM 1063 NE1 TRP A 68 0.402 -1.498 -9.040 1.00 0.00 N ATOM 1064 CE2 TRP A 68 1.392 -2.441 -8.789 1.00 0.00 C ATOM 1065 CE3 TRP A 68 1.500 -4.742 -8.019 1.00 0.00 C ATOM 1066 CZ2 TRP A 68 2.782 -2.327 -8.922 1.00 0.00 C ATOM 1067 CZ3 TRP A 68 2.887 -4.613 -8.157 1.00 0.00 C ATOM 1068 CH2 TRP A 68 3.533 -3.461 -8.591 1.00 0.00 C ATOM 0 H TRP A 68 -3.677 -5.922 -7.717 1.00 0.00 H new ATOM 0 HA TRP A 68 -2.613 -4.587 -9.828 1.00 0.00 H new ATOM 0 HB2 TRP A 68 -2.598 -3.799 -7.539 1.00 0.00 H new ATOM 0 HB3 TRP A 68 -1.364 -4.970 -7.117 1.00 0.00 H new ATOM 0 HD1 TRP A 68 -1.767 -1.595 -8.858 1.00 0.00 H new ATOM 0 HE1 TRP A 68 0.547 -0.545 -9.372 1.00 0.00 H new ATOM 0 HE3 TRP A 68 1.031 -5.654 -7.679 1.00 0.00 H new ATOM 0 HZ2 TRP A 68 3.249 -1.414 -9.261 1.00 0.00 H new ATOM 0 HZ3 TRP A 68 3.498 -5.468 -7.909 1.00 0.00 H new ATOM 0 HH2 TRP A 68 4.610 -3.441 -8.672 1.00 0.00 H new ATOM 1079 N LEU A 69 -0.486 -6.920 -8.847 1.00 0.00 N ATOM 1080 CA LEU A 69 0.606 -7.769 -9.295 1.00 0.00 C ATOM 1081 C LEU A 69 0.246 -8.383 -10.649 1.00 0.00 C ATOM 1082 O LEU A 69 1.062 -8.385 -11.570 1.00 0.00 O ATOM 1083 CB LEU A 69 0.954 -8.804 -8.223 1.00 0.00 C ATOM 1084 CG LEU A 69 1.274 -8.248 -6.833 1.00 0.00 C ATOM 1085 CD1 LEU A 69 0.887 -9.247 -5.741 1.00 0.00 C ATOM 1086 CD2 LEU A 69 2.743 -7.832 -6.735 1.00 0.00 C ATOM 0 H LEU A 69 -0.734 -7.027 -7.864 1.00 0.00 H new ATOM 0 HA LEU A 69 1.511 -7.180 -9.442 1.00 0.00 H new ATOM 0 HB2 LEU A 69 0.119 -9.498 -8.132 1.00 0.00 H new ATOM 0 HB3 LEU A 69 1.812 -9.381 -8.568 1.00 0.00 H new ATOM 0 HG LEU A 69 0.674 -7.352 -6.676 1.00 0.00 H new ATOM 0 HD11 LEU A 69 1.125 -8.828 -4.763 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.182 -9.452 -5.798 1.00 0.00 H new ATOM 0 HD13 LEU A 69 1.442 -10.174 -5.883 1.00 0.00 H new ATOM 0 HD21 LEU A 69 2.945 -7.440 -5.738 1.00 0.00 H new ATOM 0 HD22 LEU A 69 3.379 -8.697 -6.921 1.00 0.00 H new ATOM 0 HD23 LEU A 69 2.953 -7.061 -7.477 1.00 0.00 H new