USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 352 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 45 CYS SG : rot 19:sc= 1.25 USER MOD Set 1.2: A 48 CYS SG : rot -11:sc= -1.03 USER MOD Set 1.3: A 69 CYS SG : rot -20:sc= 0.593 USER MOD Set 1.4: A 72 CYS SG : rot -9:sc= -6.97! USER MOD Set 2.1: A 28 CYS SG : rot 161:sc= 0.598 USER MOD Set 2.2: A 31 CYS SG : rot -54:sc= 0.257 USER MOD Set 2.3: A 53 HIS : no HD1:sc= -0.865 K(o=-2.8,f=-3.6) USER MOD Set 2.4: A 56 CYS SG : rot 100:sc= -2.79 USER MOD Set 3.1: A 5 GLN : amide:sc= 0.00392 X(o=0.028,f=0.012) USER MOD Set 3.2: A 39 SER OG : rot 24:sc= 0.0241 USER MOD Single : A 1 ALA N :NH3+ -156:sc= 0.577 (180deg=0.357) USER MOD Single : A 3 THR OG1 : rot -170:sc= -1.1 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.731 USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.203 X(o=-0.2,f=0) USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 ASN : amide:sc= 0.136 X(o=0.14,f=0) USER MOD Single : A 54 GLN : amide:sc= -0.13 X(o=-0.13,f=-0.01) USER MOD Single : A 57 TYR OH : rot 30:sc= -0.554 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= -0.0191 X(o=-0.019,f=0) USER MOD Single : A 71 HIS : no HD1:sc= -0.209 X(o=-0.21,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.561 -2.722 9.203 1.00 0.00 N ATOM 2 CA ALA A 1 -1.868 -2.712 7.885 1.00 0.00 C ATOM 3 C ALA A 1 -1.711 -1.290 7.355 1.00 0.00 C ATOM 4 O ALA A 1 -2.700 -0.596 7.110 1.00 0.00 O ATOM 5 CB ALA A 1 -2.626 -3.571 6.881 1.00 0.00 C ATOM 0 H1 ALA A 1 -2.308 -3.587 9.722 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.270 -1.890 9.755 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.590 -2.696 9.054 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.872 -3.131 8.026 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.107 -3.554 5.923 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.679 -4.597 7.246 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.635 -3.178 6.755 1.00 0.00 H new ATOM 13 N ARG A 2 -0.459 -0.861 7.187 1.00 0.00 N ATOM 14 CA ARG A 2 -0.164 0.482 6.692 1.00 0.00 C ATOM 15 C ARG A 2 -0.710 0.684 5.279 1.00 0.00 C ATOM 16 O ARG A 2 -0.445 -0.116 4.378 1.00 0.00 O ATOM 17 CB ARG A 2 1.345 0.734 6.710 1.00 0.00 C ATOM 18 CG ARG A 2 1.912 0.887 8.112 1.00 0.00 C ATOM 19 CD ARG A 2 3.266 1.579 8.099 1.00 0.00 C ATOM 20 NE ARG A 2 4.367 0.634 8.288 1.00 0.00 N ATOM 21 CZ ARG A 2 5.099 0.123 7.294 1.00 0.00 C ATOM 22 NH1 ARG A 2 4.853 0.454 6.028 1.00 0.00 N ATOM 23 NH2 ARG A 2 6.082 -0.726 7.568 1.00 0.00 N ATOM 0 H ARG A 2 0.367 -1.426 7.387 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.655 1.197 7.352 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.850 -0.092 6.209 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.563 1.635 6.137 1.00 0.00 H new ATOM 0 HG2 ARG A 2 1.216 1.460 8.725 1.00 0.00 H new ATOM 0 HG3 ARG A 2 2.010 -0.095 8.574 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.396 2.103 7.152 1.00 0.00 H new ATOM 0 HD3 ARG A 2 3.296 2.332 8.886 1.00 0.00 H new ATOM 0 HE ARG A 2 4.590 0.347 9.241 1.00 0.00 H new ATOM 0 HH11 ARG A 2 4.099 1.104 5.808 1.00 0.00 H new ATOM 0 HH12 ARG A 2 5.419 0.057 5.278 1.00 0.00 H new ATOM 0 HH21 ARG A 2 6.276 -0.986 8.535 1.00 0.00 H new ATOM 0 HH22 ARG A 2 6.643 -1.118 6.812 1.00 0.00 H new ATOM 37 N THR A 3 -1.481 1.759 5.095 1.00 0.00 N ATOM 38 CA THR A 3 -2.075 2.069 3.795 1.00 0.00 C ATOM 39 C THR A 3 -2.013 3.568 3.498 1.00 0.00 C ATOM 40 O THR A 3 -2.194 4.395 4.392 1.00 0.00 O ATOM 41 CB THR A 3 -3.534 1.598 3.756 1.00 0.00 C ATOM 42 OG1 THR A 3 -3.712 0.424 4.530 1.00 0.00 O ATOM 43 CG2 THR A 3 -4.033 1.307 2.357 1.00 0.00 C ATOM 0 H THR A 3 -1.708 2.428 5.831 1.00 0.00 H new ATOM 0 HA THR A 3 -1.500 1.544 3.032 1.00 0.00 H new ATOM 0 HB THR A 3 -4.111 2.427 4.166 1.00 0.00 H new ATOM 0 HG1 THR A 3 -4.605 0.055 4.364 1.00 0.00 H new ATOM 0 HG21 THR A 3 -5.071 0.979 2.402 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.964 2.210 1.751 1.00 0.00 H new ATOM 0 HG23 THR A 3 -3.423 0.522 1.909 1.00 0.00 H new ATOM 51 N LYS A 4 -1.772 3.905 2.230 1.00 0.00 N ATOM 52 CA LYS A 4 -1.704 5.300 1.797 1.00 0.00 C ATOM 53 C LYS A 4 -2.873 5.614 0.862 1.00 0.00 C ATOM 54 O LYS A 4 -3.139 4.867 -0.081 1.00 0.00 O ATOM 55 CB LYS A 4 -0.372 5.586 1.093 1.00 0.00 C ATOM 56 CG LYS A 4 -0.024 7.068 1.006 1.00 0.00 C ATOM 57 CD LYS A 4 1.070 7.448 1.995 1.00 0.00 C ATOM 58 CE LYS A 4 1.750 8.759 1.611 1.00 0.00 C ATOM 59 NZ LYS A 4 2.963 8.541 0.774 1.00 0.00 N ATOM 0 H LYS A 4 -1.620 3.227 1.483 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.770 5.939 2.677 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.426 5.066 1.622 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.409 5.172 0.085 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.302 7.307 -0.006 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.916 7.663 1.203 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.642 7.539 2.993 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.813 6.652 2.038 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.044 9.387 1.067 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.027 9.301 2.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.391 9.459 0.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.649 7.964 1.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.696 8.048 -0.102 1.00 0.00 H new ATOM 73 N GLN A 5 -3.569 6.716 1.133 1.00 0.00 N ATOM 74 CA GLN A 5 -4.714 7.119 0.320 1.00 0.00 C ATOM 75 C GLN A 5 -4.383 8.351 -0.519 1.00 0.00 C ATOM 76 O GLN A 5 -4.044 9.407 0.018 1.00 0.00 O ATOM 77 CB GLN A 5 -5.925 7.401 1.215 1.00 0.00 C ATOM 78 CG GLN A 5 -7.262 7.300 0.493 1.00 0.00 C ATOM 79 CD GLN A 5 -8.028 8.609 0.504 1.00 0.00 C ATOM 80 OE1 GLN A 5 -8.596 9.002 1.523 1.00 0.00 O ATOM 81 NE2 GLN A 5 -8.049 9.293 -0.635 1.00 0.00 N ATOM 0 H GLN A 5 -3.360 7.345 1.908 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.955 6.300 -0.357 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.920 6.699 2.049 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.827 8.400 1.639 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -7.092 6.991 -0.538 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.867 6.525 0.963 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -7.565 8.931 -1.456 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -8.549 10.180 -0.688 1.00 0.00 H new ATOM 90 N THR A 6 -4.482 8.202 -1.838 1.00 0.00 N ATOM 91 CA THR A 6 -4.193 9.295 -2.760 1.00 0.00 C ATOM 92 C THR A 6 -5.252 9.377 -3.858 1.00 0.00 C ATOM 93 O THR A 6 -5.641 8.359 -4.436 1.00 0.00 O ATOM 94 CB THR A 6 -2.806 9.108 -3.383 1.00 0.00 C ATOM 95 OG1 THR A 6 -2.706 7.845 -4.019 1.00 0.00 O ATOM 96 CG2 THR A 6 -1.679 9.207 -2.377 1.00 0.00 C ATOM 0 H THR A 6 -4.761 7.332 -2.292 1.00 0.00 H new ATOM 0 HA THR A 6 -4.209 10.228 -2.197 1.00 0.00 H new ATOM 0 HB THR A 6 -2.702 9.921 -4.102 1.00 0.00 H new ATOM 0 HG1 THR A 6 -1.814 7.746 -4.412 1.00 0.00 H new ATOM 0 HG21 THR A 6 -0.725 9.065 -2.884 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.697 10.190 -1.906 1.00 0.00 H new ATOM 0 HG23 THR A 6 -1.803 8.437 -1.615 1.00 0.00 H new ATOM 355 N ALA A 26 4.435 5.137 -2.303 1.00 0.00 N ATOM 356 CA ALA A 26 4.917 3.814 -2.705 1.00 0.00 C ATOM 357 C ALA A 26 4.547 3.502 -4.155 1.00 0.00 C ATOM 358 O ALA A 26 3.877 4.294 -4.819 1.00 0.00 O ATOM 359 CB ALA A 26 4.357 2.745 -1.775 1.00 0.00 C ATOM 0 HA ALA A 26 6.005 3.817 -2.631 1.00 0.00 H new ATOM 0 HB1 ALA A 26 4.723 1.766 -2.084 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.679 2.947 -0.753 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.268 2.757 -1.821 1.00 0.00 H new ATOM 365 N VAL A 27 4.993 2.341 -4.643 1.00 0.00 N ATOM 366 CA VAL A 27 4.712 1.926 -6.016 1.00 0.00 C ATOM 367 C VAL A 27 4.099 0.525 -6.063 1.00 0.00 C ATOM 368 O VAL A 27 4.752 -0.461 -5.721 1.00 0.00 O ATOM 369 CB VAL A 27 5.988 1.953 -6.886 1.00 0.00 C ATOM 370 CG1 VAL A 27 6.496 3.380 -7.049 1.00 0.00 C ATOM 371 CG2 VAL A 27 7.072 1.059 -6.292 1.00 0.00 C ATOM 0 H VAL A 27 5.549 1.674 -4.107 1.00 0.00 H new ATOM 0 HA VAL A 27 3.994 2.641 -6.418 1.00 0.00 H new ATOM 0 HB VAL A 27 5.734 1.564 -7.872 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.395 3.378 -7.665 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.729 3.987 -7.530 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.728 3.798 -6.069 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.960 1.095 -6.923 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.324 1.409 -5.291 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.708 0.033 -6.237 1.00 0.00 H new ATOM 381 N CYS A 28 2.836 0.450 -6.482 1.00 0.00 N ATOM 382 CA CYS A 28 2.126 -0.822 -6.569 1.00 0.00 C ATOM 383 C CYS A 28 2.810 -1.784 -7.544 1.00 0.00 C ATOM 384 O CYS A 28 3.453 -1.359 -8.506 1.00 0.00 O ATOM 385 CB CYS A 28 0.676 -0.582 -6.990 1.00 0.00 C ATOM 386 SG CYS A 28 -0.260 -2.103 -7.347 1.00 0.00 S ATOM 0 H CYS A 28 2.284 1.259 -6.767 1.00 0.00 H new ATOM 0 HA CYS A 28 2.144 -1.285 -5.582 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.166 -0.032 -6.199 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.667 0.053 -7.876 1.00 0.00 H new ATOM 0 HG CYS A 28 -1.534 -1.848 -7.306 1.00 0.00 H new ATOM 391 N SER A 29 2.665 -3.086 -7.283 1.00 0.00 N ATOM 392 CA SER A 29 3.265 -4.120 -8.127 1.00 0.00 C ATOM 393 C SER A 29 2.264 -4.655 -9.152 1.00 0.00 C ATOM 394 O SER A 29 2.637 -4.952 -10.290 1.00 0.00 O ATOM 395 CB SER A 29 3.795 -5.271 -7.266 1.00 0.00 C ATOM 396 OG SER A 29 2.755 -6.163 -6.899 1.00 0.00 O ATOM 0 H SER A 29 2.135 -3.449 -6.491 1.00 0.00 H new ATOM 0 HA SER A 29 4.095 -3.665 -8.668 1.00 0.00 H new ATOM 0 HB2 SER A 29 4.565 -5.813 -7.815 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.266 -4.869 -6.369 1.00 0.00 H new ATOM 0 HG SER A 29 3.124 -6.888 -6.352 1.00 0.00 H new ATOM 402 N ILE A 30 0.995 -4.778 -8.753 1.00 0.00 N ATOM 403 CA ILE A 30 -0.043 -5.277 -9.650 1.00 0.00 C ATOM 404 C ILE A 30 -0.314 -4.287 -10.783 1.00 0.00 C ATOM 405 O ILE A 30 -0.774 -4.676 -11.858 1.00 0.00 O ATOM 406 CB ILE A 30 -1.364 -5.555 -8.889 1.00 0.00 C ATOM 407 CG1 ILE A 30 -1.241 -6.835 -8.057 1.00 0.00 C ATOM 408 CG2 ILE A 30 -2.539 -5.662 -9.860 1.00 0.00 C ATOM 409 CD1 ILE A 30 -0.802 -6.593 -6.626 1.00 0.00 C ATOM 0 H ILE A 30 0.666 -4.539 -7.818 1.00 0.00 H new ATOM 0 HA ILE A 30 0.325 -6.213 -10.071 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.553 -4.718 -8.217 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.203 -7.347 -8.051 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -0.527 -7.503 -8.538 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.455 -5.857 -9.303 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.642 -4.727 -10.411 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.359 -6.478 -10.560 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.737 -7.545 -6.099 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.175 -6.109 -6.622 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.527 -5.951 -6.127 1.00 0.00 H new ATOM 421 N CYS A 31 -0.041 -3.006 -10.533 1.00 0.00 N ATOM 422 CA CYS A 31 -0.275 -1.970 -11.527 1.00 0.00 C ATOM 423 C CYS A 31 0.751 -0.844 -11.404 1.00 0.00 C ATOM 424 O CYS A 31 1.164 -0.484 -10.300 1.00 0.00 O ATOM 425 CB CYS A 31 -1.696 -1.424 -11.365 1.00 0.00 C ATOM 426 SG CYS A 31 -1.864 -0.123 -10.097 1.00 0.00 S ATOM 0 H CYS A 31 0.342 -2.666 -9.651 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.165 -2.405 -12.520 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.031 -1.026 -12.323 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.362 -2.249 -11.112 1.00 0.00 H new ATOM 0 HG CYS A 31 -1.387 -0.554 -8.967 1.00 0.00 H new ATOM 431 N MET A 32 1.156 -0.288 -12.546 1.00 0.00 N ATOM 432 CA MET A 32 2.127 0.803 -12.572 1.00 0.00 C ATOM 433 C MET A 32 1.432 2.126 -12.893 1.00 0.00 C ATOM 434 O MET A 32 1.870 2.872 -13.771 1.00 0.00 O ATOM 435 CB MET A 32 3.229 0.517 -13.601 1.00 0.00 C ATOM 436 CG MET A 32 4.305 -0.440 -13.111 1.00 0.00 C ATOM 437 SD MET A 32 5.267 -1.148 -14.464 1.00 0.00 S ATOM 438 CE MET A 32 6.337 -2.281 -13.581 1.00 0.00 C ATOM 0 H MET A 32 0.825 -0.577 -13.467 1.00 0.00 H new ATOM 0 HA MET A 32 2.586 0.880 -11.586 1.00 0.00 H new ATOM 0 HB2 MET A 32 2.773 0.103 -14.500 1.00 0.00 H new ATOM 0 HB3 MET A 32 3.698 1.459 -13.886 1.00 0.00 H new ATOM 0 HG2 MET A 32 4.974 0.088 -12.431 1.00 0.00 H new ATOM 0 HG3 MET A 32 3.840 -1.244 -12.541 1.00 0.00 H new ATOM 0 HE1 MET A 32 6.990 -2.792 -14.289 1.00 0.00 H new ATOM 0 HE2 MET A 32 6.943 -1.726 -12.865 1.00 0.00 H new ATOM 0 HE3 MET A 32 5.731 -3.016 -13.051 1.00 0.00 H new ATOM 524 N SER A 39 -9.443 7.677 -6.895 1.00 0.00 N ATOM 525 CA SER A 39 -8.687 7.448 -5.663 1.00 0.00 C ATOM 526 C SER A 39 -8.271 5.982 -5.533 1.00 0.00 C ATOM 527 O SER A 39 -8.825 5.108 -6.204 1.00 0.00 O ATOM 528 CB SER A 39 -9.514 7.864 -4.444 1.00 0.00 C ATOM 529 OG SER A 39 -8.707 7.945 -3.280 1.00 0.00 O ATOM 0 HA SER A 39 -7.785 8.058 -5.708 1.00 0.00 H new ATOM 0 HB2 SER A 39 -9.984 8.830 -4.632 1.00 0.00 H new ATOM 0 HB3 SER A 39 -10.317 7.145 -4.284 1.00 0.00 H new ATOM 0 HG SER A 39 -7.774 8.100 -3.539 1.00 0.00 H new ATOM 535 N ASN A 40 -7.291 5.720 -4.663 1.00 0.00 N ATOM 536 CA ASN A 40 -6.796 4.360 -4.441 1.00 0.00 C ATOM 537 C ASN A 40 -6.095 4.243 -3.085 1.00 0.00 C ATOM 538 O ASN A 40 -5.770 5.251 -2.454 1.00 0.00 O ATOM 539 CB ASN A 40 -5.831 3.953 -5.562 1.00 0.00 C ATOM 540 CG ASN A 40 -4.763 5.002 -5.820 1.00 0.00 C ATOM 541 OD1 ASN A 40 -4.858 5.778 -6.768 1.00 0.00 O ATOM 542 ND2 ASN A 40 -3.738 5.031 -4.972 1.00 0.00 N ATOM 0 H ASN A 40 -6.825 6.433 -4.101 1.00 0.00 H new ATOM 0 HA ASN A 40 -7.654 3.687 -4.445 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.353 3.009 -5.300 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.396 3.781 -6.478 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -2.992 5.716 -5.096 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -3.698 4.368 -4.198 1.00 0.00 H new ATOM 549 N VAL A 41 -5.862 3.004 -2.644 1.00 0.00 N ATOM 550 CA VAL A 41 -5.198 2.755 -1.366 1.00 0.00 C ATOM 551 C VAL A 41 -4.061 1.743 -1.516 1.00 0.00 C ATOM 552 O VAL A 41 -4.302 0.547 -1.682 1.00 0.00 O ATOM 553 CB VAL A 41 -6.186 2.245 -0.292 1.00 0.00 C ATOM 554 CG1 VAL A 41 -7.078 3.377 0.198 1.00 0.00 C ATOM 555 CG2 VAL A 41 -7.022 1.089 -0.823 1.00 0.00 C ATOM 0 H VAL A 41 -6.124 2.160 -3.154 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.790 3.712 -1.042 1.00 0.00 H new ATOM 0 HB VAL A 41 -5.605 1.877 0.554 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -7.766 2.997 0.953 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -6.461 4.164 0.632 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -7.646 3.781 -0.640 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -7.708 0.750 -0.047 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.591 1.420 -1.691 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -6.366 0.268 -1.111 1.00 0.00 H new ATOM 565 N ILE A 42 -2.823 2.233 -1.451 1.00 0.00 N ATOM 566 CA ILE A 42 -1.650 1.370 -1.573 1.00 0.00 C ATOM 567 C ILE A 42 -1.262 0.797 -0.210 1.00 0.00 C ATOM 568 O ILE A 42 -1.376 1.476 0.811 1.00 0.00 O ATOM 569 CB ILE A 42 -0.449 2.128 -2.190 1.00 0.00 C ATOM 570 CG1 ILE A 42 0.637 1.145 -2.644 1.00 0.00 C ATOM 571 CG2 ILE A 42 0.123 3.143 -1.206 1.00 0.00 C ATOM 572 CD1 ILE A 42 0.851 1.135 -4.142 1.00 0.00 C ATOM 0 H ILE A 42 -2.608 3.221 -1.315 1.00 0.00 H new ATOM 0 HA ILE A 42 -1.913 0.551 -2.243 1.00 0.00 H new ATOM 0 HB ILE A 42 -0.809 2.671 -3.064 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.576 1.400 -2.152 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.368 0.141 -2.316 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.965 3.661 -1.666 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.647 3.867 -0.941 1.00 0.00 H new ATOM 0 HG23 ILE A 42 0.461 2.628 -0.307 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.632 0.418 -4.393 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -0.076 0.851 -4.640 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.151 2.129 -4.473 1.00 0.00 H new ATOM 584 N LEU A 43 -0.817 -0.459 -0.197 1.00 0.00 N ATOM 585 CA LEU A 43 -0.430 -1.120 1.044 1.00 0.00 C ATOM 586 C LEU A 43 1.060 -1.423 1.066 1.00 0.00 C ATOM 587 O LEU A 43 1.606 -1.946 0.099 1.00 0.00 O ATOM 588 CB LEU A 43 -1.219 -2.417 1.224 1.00 0.00 C ATOM 589 CG LEU A 43 -2.726 -2.238 1.388 1.00 0.00 C ATOM 590 CD1 LEU A 43 -3.451 -3.545 1.127 1.00 0.00 C ATOM 591 CD2 LEU A 43 -3.049 -1.715 2.777 1.00 0.00 C ATOM 0 H LEU A 43 -0.716 -1.037 -1.032 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.657 -0.441 1.866 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -1.036 -3.058 0.362 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.833 -2.941 2.099 1.00 0.00 H new ATOM 0 HG LEU A 43 -3.068 -1.507 0.656 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.524 -3.397 1.249 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -3.244 -3.879 0.110 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.107 -4.300 1.834 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -4.127 -1.593 2.878 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.693 -2.424 3.525 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.559 -0.753 2.926 1.00 0.00 H new ATOM 603 N PHE A 44 1.701 -1.101 2.182 1.00 0.00 N ATOM 604 CA PHE A 44 3.130 -1.343 2.348 1.00 0.00 C ATOM 605 C PHE A 44 3.366 -2.362 3.456 1.00 0.00 C ATOM 606 O PHE A 44 2.763 -2.266 4.526 1.00 0.00 O ATOM 607 CB PHE A 44 3.845 -0.030 2.677 1.00 0.00 C ATOM 608 CG PHE A 44 5.086 0.209 1.865 1.00 0.00 C ATOM 609 CD1 PHE A 44 5.049 0.130 0.483 1.00 0.00 C ATOM 610 CD2 PHE A 44 6.285 0.518 2.484 1.00 0.00 C ATOM 611 CE1 PHE A 44 6.188 0.357 -0.267 1.00 0.00 C ATOM 612 CE2 PHE A 44 7.426 0.744 1.741 1.00 0.00 C ATOM 613 CZ PHE A 44 7.378 0.662 0.363 1.00 0.00 C ATOM 0 H PHE A 44 1.252 -0.669 2.990 1.00 0.00 H new ATOM 0 HA PHE A 44 3.532 -1.742 1.417 1.00 0.00 H new ATOM 0 HB2 PHE A 44 3.154 0.798 2.518 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.109 -0.027 3.735 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.121 -0.111 -0.014 1.00 0.00 H new ATOM 0 HD2 PHE A 44 6.328 0.583 3.561 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.147 0.296 -1.344 1.00 0.00 H new ATOM 0 HE2 PHE A 44 8.355 0.985 2.236 1.00 0.00 H new ATOM 0 HZ PHE A 44 8.270 0.836 -0.221 1.00 0.00 H new ATOM 623 N CYS A 45 4.234 -3.344 3.204 1.00 0.00 N ATOM 624 CA CYS A 45 4.509 -4.369 4.209 1.00 0.00 C ATOM 625 C CYS A 45 5.147 -3.766 5.461 1.00 0.00 C ATOM 626 O CYS A 45 5.793 -2.718 5.401 1.00 0.00 O ATOM 627 CB CYS A 45 5.404 -5.470 3.646 1.00 0.00 C ATOM 628 SG CYS A 45 5.379 -6.988 4.651 1.00 0.00 S ATOM 0 H CYS A 45 4.749 -3.450 2.330 1.00 0.00 H new ATOM 0 HA CYS A 45 3.551 -4.809 4.488 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.085 -5.707 2.631 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.427 -5.101 3.580 1.00 0.00 H new ATOM 0 HG CYS A 45 4.323 -6.989 5.410 1.00 0.00 H new ATOM 633 N ASP A 46 4.954 -4.441 6.595 1.00 0.00 N ATOM 634 CA ASP A 46 5.500 -3.980 7.868 1.00 0.00 C ATOM 635 C ASP A 46 6.929 -4.483 8.093 1.00 0.00 C ATOM 636 O ASP A 46 7.652 -3.942 8.932 1.00 0.00 O ATOM 637 CB ASP A 46 4.598 -4.422 9.026 1.00 0.00 C ATOM 638 CG ASP A 46 4.222 -3.279 9.955 1.00 0.00 C ATOM 639 OD1 ASP A 46 4.263 -2.107 9.518 1.00 0.00 O ATOM 640 OD2 ASP A 46 3.881 -3.558 11.123 1.00 0.00 O ATOM 0 H ASP A 46 4.423 -5.310 6.656 1.00 0.00 H new ATOM 0 HA ASP A 46 5.534 -2.891 7.833 1.00 0.00 H new ATOM 0 HB2 ASP A 46 3.689 -4.868 8.622 1.00 0.00 H new ATOM 0 HB3 ASP A 46 5.106 -5.197 9.600 1.00 0.00 H new ATOM 645 N MET A 47 7.347 -5.497 7.330 1.00 0.00 N ATOM 646 CA MET A 47 8.696 -6.035 7.447 1.00 0.00 C ATOM 647 C MET A 47 9.334 -6.132 6.064 1.00 0.00 C ATOM 648 O MET A 47 10.356 -6.797 5.883 1.00 0.00 O ATOM 649 CB MET A 47 8.665 -7.416 8.115 1.00 0.00 C ATOM 650 CG MET A 47 8.287 -7.371 9.587 1.00 0.00 C ATOM 651 SD MET A 47 9.726 -7.282 10.671 1.00 0.00 S ATOM 652 CE MET A 47 8.955 -7.446 12.280 1.00 0.00 C ATOM 0 H MET A 47 6.769 -5.958 6.628 1.00 0.00 H new ATOM 0 HA MET A 47 9.291 -5.365 8.068 1.00 0.00 H new ATOM 0 HB2 MET A 47 7.955 -8.051 7.585 1.00 0.00 H new ATOM 0 HB3 MET A 47 9.645 -7.881 8.014 1.00 0.00 H new ATOM 0 HG2 MET A 47 7.647 -6.507 9.768 1.00 0.00 H new ATOM 0 HG3 MET A 47 7.704 -8.258 9.836 1.00 0.00 H new ATOM 0 HE1 MET A 47 9.720 -7.409 13.056 1.00 0.00 H new ATOM 0 HE2 MET A 47 8.248 -6.630 12.429 1.00 0.00 H new ATOM 0 HE3 MET A 47 8.428 -8.398 12.335 1.00 0.00 H new ATOM 662 N CYS A 48 8.704 -5.472 5.088 1.00 0.00 N ATOM 663 CA CYS A 48 9.170 -5.488 3.718 1.00 0.00 C ATOM 664 C CYS A 48 8.800 -4.189 2.994 1.00 0.00 C ATOM 665 O CYS A 48 8.308 -3.241 3.608 1.00 0.00 O ATOM 666 CB CYS A 48 8.539 -6.674 2.989 1.00 0.00 C ATOM 667 SG CYS A 48 8.686 -8.269 3.854 1.00 0.00 S ATOM 0 H CYS A 48 7.861 -4.917 5.235 1.00 0.00 H new ATOM 0 HA CYS A 48 10.256 -5.580 3.721 1.00 0.00 H new ATOM 0 HB2 CYS A 48 7.482 -6.461 2.826 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.001 -6.766 2.006 1.00 0.00 H new ATOM 0 HG CYS A 48 9.512 -8.148 4.851 1.00 0.00 H new ATOM 672 N ASN A 49 9.022 -4.174 1.680 1.00 0.00 N ATOM 673 CA ASN A 49 8.698 -3.021 0.845 1.00 0.00 C ATOM 674 C ASN A 49 7.525 -3.335 -0.089 1.00 0.00 C ATOM 675 O ASN A 49 7.163 -2.511 -0.933 1.00 0.00 O ATOM 676 CB ASN A 49 9.918 -2.593 0.023 1.00 0.00 C ATOM 677 CG ASN A 49 10.974 -1.896 0.863 1.00 0.00 C ATOM 678 OD1 ASN A 49 12.088 -2.393 1.014 1.00 0.00 O ATOM 679 ND2 ASN A 49 10.628 -0.736 1.414 1.00 0.00 N ATOM 0 H ASN A 49 9.429 -4.957 1.168 1.00 0.00 H new ATOM 0 HA ASN A 49 8.409 -2.202 1.503 1.00 0.00 H new ATOM 0 HB2 ASN A 49 10.358 -3.470 -0.451 1.00 0.00 H new ATOM 0 HB3 ASN A 49 9.597 -1.926 -0.777 1.00 0.00 H new ATOM 0 HD21 ASN A 49 11.298 -0.224 1.987 1.00 0.00 H new ATOM 0 HD22 ASN A 49 9.692 -0.359 1.263 1.00 0.00 H new ATOM 686 N LEU A 50 6.936 -4.531 0.061 1.00 0.00 N ATOM 687 CA LEU A 50 5.810 -4.949 -0.771 1.00 0.00 C ATOM 688 C LEU A 50 4.734 -3.872 -0.803 1.00 0.00 C ATOM 689 O LEU A 50 4.043 -3.637 0.190 1.00 0.00 O ATOM 690 CB LEU A 50 5.223 -6.268 -0.255 1.00 0.00 C ATOM 691 CG LEU A 50 4.470 -7.101 -1.299 1.00 0.00 C ATOM 692 CD1 LEU A 50 3.302 -6.320 -1.882 1.00 0.00 C ATOM 693 CD2 LEU A 50 5.415 -7.557 -2.403 1.00 0.00 C ATOM 0 H LEU A 50 7.225 -5.223 0.753 1.00 0.00 H new ATOM 0 HA LEU A 50 6.176 -5.102 -1.786 1.00 0.00 H new ATOM 0 HB2 LEU A 50 6.033 -6.873 0.153 1.00 0.00 H new ATOM 0 HB3 LEU A 50 4.544 -6.047 0.569 1.00 0.00 H new ATOM 0 HG LEU A 50 4.069 -7.984 -0.801 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.786 -6.934 -2.620 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.609 -6.052 -1.084 1.00 0.00 H new ATOM 0 HD13 LEU A 50 3.673 -5.414 -2.361 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.862 -8.147 -3.134 1.00 0.00 H new ATOM 0 HD22 LEU A 50 5.849 -6.686 -2.893 1.00 0.00 H new ATOM 0 HD23 LEU A 50 6.210 -8.165 -1.973 1.00 0.00 H new ATOM 705 N ALA A 51 4.602 -3.218 -1.951 1.00 0.00 N ATOM 706 CA ALA A 51 3.620 -2.159 -2.119 1.00 0.00 C ATOM 707 C ALA A 51 2.557 -2.558 -3.138 1.00 0.00 C ATOM 708 O ALA A 51 2.834 -2.607 -4.335 1.00 0.00 O ATOM 709 CB ALA A 51 4.300 -0.866 -2.546 1.00 0.00 C ATOM 0 H ALA A 51 5.166 -3.405 -2.780 1.00 0.00 H new ATOM 0 HA ALA A 51 3.130 -1.997 -1.159 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.551 -0.084 -2.667 1.00 0.00 H new ATOM 0 HB2 ALA A 51 5.019 -0.565 -1.785 1.00 0.00 H new ATOM 0 HB3 ALA A 51 4.818 -1.022 -3.492 1.00 0.00 H new ATOM 715 N VAL A 52 1.347 -2.847 -2.662 1.00 0.00 N ATOM 716 CA VAL A 52 0.250 -3.236 -3.549 1.00 0.00 C ATOM 717 C VAL A 52 -1.095 -2.739 -3.025 1.00 0.00 C ATOM 718 O VAL A 52 -1.399 -2.900 -1.843 1.00 0.00 O ATOM 719 CB VAL A 52 0.174 -4.769 -3.734 1.00 0.00 C ATOM 720 CG1 VAL A 52 1.374 -5.279 -4.518 1.00 0.00 C ATOM 721 CG2 VAL A 52 0.074 -5.475 -2.389 1.00 0.00 C ATOM 0 H VAL A 52 1.101 -2.820 -1.672 1.00 0.00 H new ATOM 0 HA VAL A 52 0.460 -2.771 -4.512 1.00 0.00 H new ATOM 0 HB VAL A 52 -0.728 -4.994 -4.304 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.299 -6.360 -4.636 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.394 -4.807 -5.501 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.290 -5.035 -3.980 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.022 -6.552 -2.547 1.00 0.00 H new ATOM 0 HG22 VAL A 52 0.952 -5.238 -1.788 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -0.823 -5.141 -1.868 1.00 0.00 H new ATOM 731 N HIS A 53 -1.912 -2.157 -3.904 1.00 0.00 N ATOM 732 CA HIS A 53 -3.233 -1.675 -3.493 1.00 0.00 C ATOM 733 C HIS A 53 -4.079 -2.841 -2.980 1.00 0.00 C ATOM 734 O HIS A 53 -4.010 -3.946 -3.520 1.00 0.00 O ATOM 735 CB HIS A 53 -3.973 -0.991 -4.652 1.00 0.00 C ATOM 736 CG HIS A 53 -3.222 0.132 -5.296 1.00 0.00 C ATOM 737 ND1 HIS A 53 -2.638 -0.015 -6.528 1.00 0.00 N ATOM 738 CD2 HIS A 53 -3.013 1.397 -4.855 1.00 0.00 C ATOM 739 CE1 HIS A 53 -2.091 1.153 -6.814 1.00 0.00 C ATOM 740 NE2 HIS A 53 -2.292 2.042 -5.829 1.00 0.00 N ATOM 0 H HIS A 53 -1.689 -2.009 -4.888 1.00 0.00 H new ATOM 0 HA HIS A 53 -3.082 -0.943 -2.700 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -4.202 -1.739 -5.411 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -4.925 -0.609 -4.283 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -3.349 1.816 -3.918 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -1.551 1.365 -7.725 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -1.971 3.010 -5.808 1.00 0.00 H new ATOM 748 N GLN A 54 -4.885 -2.594 -1.947 1.00 0.00 N ATOM 749 CA GLN A 54 -5.746 -3.639 -1.385 1.00 0.00 C ATOM 750 C GLN A 54 -6.786 -4.110 -2.410 1.00 0.00 C ATOM 751 O GLN A 54 -7.346 -5.199 -2.279 1.00 0.00 O ATOM 752 CB GLN A 54 -6.446 -3.146 -0.114 1.00 0.00 C ATOM 753 CG GLN A 54 -7.465 -2.040 -0.353 1.00 0.00 C ATOM 754 CD GLN A 54 -8.897 -2.528 -0.222 1.00 0.00 C ATOM 755 OE1 GLN A 54 -9.698 -2.389 -1.147 1.00 0.00 O ATOM 756 NE2 GLN A 54 -9.228 -3.099 0.932 1.00 0.00 N ATOM 0 H GLN A 54 -4.961 -1.688 -1.485 1.00 0.00 H new ATOM 0 HA GLN A 54 -5.109 -4.485 -1.127 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -6.946 -3.989 0.362 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -5.692 -2.786 0.586 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -7.293 -1.233 0.359 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -7.317 -1.623 -1.349 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -8.532 -3.194 1.672 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -10.177 -3.442 1.077 1.00 0.00 H new ATOM 765 N GLU A 55 -7.016 -3.294 -3.442 1.00 0.00 N ATOM 766 CA GLU A 55 -7.955 -3.630 -4.507 1.00 0.00 C ATOM 767 C GLU A 55 -7.233 -4.391 -5.608 1.00 0.00 C ATOM 768 O GLU A 55 -7.825 -5.188 -6.335 1.00 0.00 O ATOM 769 CB GLU A 55 -8.600 -2.361 -5.075 1.00 0.00 C ATOM 770 CG GLU A 55 -7.602 -1.389 -5.695 1.00 0.00 C ATOM 771 CD GLU A 55 -8.234 -0.068 -6.091 1.00 0.00 C ATOM 772 OE1 GLU A 55 -9.071 -0.063 -7.020 1.00 0.00 O ATOM 773 OE2 GLU A 55 -7.892 0.963 -5.472 1.00 0.00 O ATOM 0 H GLU A 55 -6.559 -2.390 -3.560 1.00 0.00 H new ATOM 0 HA GLU A 55 -8.743 -4.260 -4.095 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -9.334 -2.644 -5.829 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -9.142 -1.852 -4.278 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -6.796 -1.202 -4.986 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -7.152 -1.849 -6.575 1.00 0.00 H new ATOM 780 N CYS A 56 -5.934 -4.124 -5.711 1.00 0.00 N ATOM 781 CA CYS A 56 -5.077 -4.747 -6.695 1.00 0.00 C ATOM 782 C CYS A 56 -4.727 -6.168 -6.272 1.00 0.00 C ATOM 783 O CYS A 56 -4.678 -7.079 -7.098 1.00 0.00 O ATOM 784 CB CYS A 56 -3.806 -3.913 -6.841 1.00 0.00 C ATOM 785 SG CYS A 56 -3.636 -3.081 -8.450 1.00 0.00 S ATOM 0 H CYS A 56 -5.450 -3.462 -5.105 1.00 0.00 H new ATOM 0 HA CYS A 56 -5.597 -4.796 -7.651 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.787 -3.161 -6.052 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -2.942 -4.559 -6.686 1.00 0.00 H new ATOM 0 HG CYS A 56 -3.994 -1.837 -8.335 1.00 0.00 H new ATOM 790 N TYR A 57 -4.487 -6.346 -4.976 1.00 0.00 N ATOM 791 CA TYR A 57 -4.142 -7.652 -4.436 1.00 0.00 C ATOM 792 C TYR A 57 -5.393 -8.478 -4.122 1.00 0.00 C ATOM 793 O TYR A 57 -5.360 -9.709 -4.170 1.00 0.00 O ATOM 794 CB TYR A 57 -3.287 -7.496 -3.177 1.00 0.00 C ATOM 795 CG TYR A 57 -2.436 -8.709 -2.870 1.00 0.00 C ATOM 796 CD1 TYR A 57 -1.274 -8.963 -3.588 1.00 0.00 C ATOM 797 CD2 TYR A 57 -2.796 -9.600 -1.866 1.00 0.00 C ATOM 798 CE1 TYR A 57 -0.494 -10.069 -3.313 1.00 0.00 C ATOM 799 CE2 TYR A 57 -2.020 -10.708 -1.585 1.00 0.00 C ATOM 800 CZ TYR A 57 -0.871 -10.939 -2.312 1.00 0.00 C ATOM 801 OH TYR A 57 -0.097 -12.042 -2.035 1.00 0.00 O ATOM 0 H TYR A 57 -4.526 -5.600 -4.282 1.00 0.00 H new ATOM 0 HA TYR A 57 -3.570 -8.184 -5.196 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -2.639 -6.627 -3.293 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -3.939 -7.295 -2.327 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -0.976 -8.285 -4.374 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -3.697 -9.423 -1.297 1.00 0.00 H new ATOM 0 HE1 TYR A 57 0.407 -10.252 -3.879 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -2.312 -11.390 -0.800 1.00 0.00 H new ATOM 0 HH TYR A 57 0.840 -11.844 -2.242 1.00 0.00 H new ATOM 811 N GLY A 58 -6.490 -7.795 -3.793 1.00 0.00 N ATOM 812 CA GLY A 58 -7.729 -8.483 -3.468 1.00 0.00 C ATOM 813 C GLY A 58 -7.850 -8.784 -1.984 1.00 0.00 C ATOM 814 O GLY A 58 -8.397 -9.819 -1.599 1.00 0.00 O ATOM 0 H GLY A 58 -6.541 -6.777 -3.746 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -8.575 -7.871 -3.782 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -7.783 -9.415 -4.031 1.00 0.00 H new ATOM 818 N VAL A 59 -7.337 -7.877 -1.154 1.00 0.00 N ATOM 819 CA VAL A 59 -7.386 -8.044 0.295 1.00 0.00 C ATOM 820 C VAL A 59 -8.828 -7.968 0.799 1.00 0.00 C ATOM 821 O VAL A 59 -9.586 -7.086 0.394 1.00 0.00 O ATOM 822 CB VAL A 59 -6.532 -6.976 1.012 1.00 0.00 C ATOM 823 CG1 VAL A 59 -6.499 -7.226 2.514 1.00 0.00 C ATOM 824 CG2 VAL A 59 -5.120 -6.945 0.443 1.00 0.00 C ATOM 0 H VAL A 59 -6.882 -7.018 -1.462 1.00 0.00 H new ATOM 0 HA VAL A 59 -6.977 -9.028 0.524 1.00 0.00 H new ATOM 0 HB VAL A 59 -6.993 -6.003 0.840 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -5.891 -6.461 2.997 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -7.513 -7.188 2.911 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -6.069 -8.208 2.710 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -4.535 -6.186 0.962 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -4.651 -7.920 0.579 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -5.161 -6.707 -0.620 1.00 0.00 H new ATOM 834 N PRO A 60 -9.229 -8.898 1.693 1.00 0.00 N ATOM 835 CA PRO A 60 -10.591 -8.931 2.244 1.00 0.00 C ATOM 836 C PRO A 60 -10.940 -7.662 3.019 1.00 0.00 C ATOM 837 O PRO A 60 -12.011 -7.085 2.832 1.00 0.00 O ATOM 838 CB PRO A 60 -10.579 -10.151 3.175 1.00 0.00 C ATOM 839 CG PRO A 60 -9.140 -10.410 3.462 1.00 0.00 C ATOM 840 CD PRO A 60 -8.394 -9.988 2.230 1.00 0.00 C ATOM 0 HA PRO A 60 -11.343 -8.993 1.457 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -11.134 -9.952 4.092 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -11.047 -11.013 2.700 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -8.807 -9.845 4.333 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -8.969 -11.464 3.681 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -7.386 -9.646 2.466 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -8.294 -10.808 1.518 1.00 0.00 H new ATOM 848 N TYR A 61 -10.027 -7.229 3.887 1.00 0.00 N ATOM 849 CA TYR A 61 -10.233 -6.026 4.686 1.00 0.00 C ATOM 850 C TYR A 61 -8.891 -5.408 5.078 1.00 0.00 C ATOM 851 O TYR A 61 -7.835 -5.945 4.747 1.00 0.00 O ATOM 852 CB TYR A 61 -11.061 -6.347 5.939 1.00 0.00 C ATOM 853 CG TYR A 61 -10.359 -7.265 6.920 1.00 0.00 C ATOM 854 CD1 TYR A 61 -10.013 -8.558 6.558 1.00 0.00 C ATOM 855 CD2 TYR A 61 -10.046 -6.837 8.204 1.00 0.00 C ATOM 856 CE1 TYR A 61 -9.372 -9.401 7.443 1.00 0.00 C ATOM 857 CE2 TYR A 61 -9.404 -7.675 9.096 1.00 0.00 C ATOM 858 CZ TYR A 61 -9.070 -8.956 8.712 1.00 0.00 C ATOM 859 OH TYR A 61 -8.431 -9.792 9.598 1.00 0.00 O ATOM 0 H TYR A 61 -9.136 -7.696 4.054 1.00 0.00 H new ATOM 0 HA TYR A 61 -10.784 -5.304 4.084 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -11.313 -5.415 6.445 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -12.000 -6.808 5.634 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -10.249 -8.912 5.565 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -10.308 -5.835 8.510 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -9.108 -10.404 7.143 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -9.165 -7.327 10.090 1.00 0.00 H new ATOM 0 HH TYR A 61 -8.291 -9.323 10.447 1.00 0.00 H new ATOM 869 N ILE A 62 -8.940 -4.279 5.781 1.00 0.00 N ATOM 870 CA ILE A 62 -7.721 -3.594 6.210 1.00 0.00 C ATOM 871 C ILE A 62 -7.615 -3.560 7.736 1.00 0.00 C ATOM 872 O ILE A 62 -8.147 -2.657 8.384 1.00 0.00 O ATOM 873 CB ILE A 62 -7.655 -2.155 5.656 1.00 0.00 C ATOM 874 CG1 ILE A 62 -7.825 -2.162 4.134 1.00 0.00 C ATOM 875 CG2 ILE A 62 -6.336 -1.494 6.041 1.00 0.00 C ATOM 876 CD1 ILE A 62 -8.172 -0.806 3.555 1.00 0.00 C ATOM 0 H ILE A 62 -9.806 -3.820 6.065 1.00 0.00 H new ATOM 0 HA ILE A 62 -6.881 -4.160 5.808 1.00 0.00 H new ATOM 0 HB ILE A 62 -8.470 -1.578 6.094 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -6.902 -2.518 3.676 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -8.608 -2.872 3.868 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -6.307 -0.480 5.642 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -6.250 -1.459 7.127 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -5.507 -2.070 5.630 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -8.277 -0.888 2.473 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -9.111 -0.456 3.985 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -7.379 -0.096 3.790 1.00 0.00 H new ATOM 888 N PRO A 63 -6.920 -4.553 8.328 1.00 0.00 N ATOM 889 CA PRO A 63 -6.737 -4.643 9.784 1.00 0.00 C ATOM 890 C PRO A 63 -5.976 -3.445 10.354 1.00 0.00 C ATOM 891 O PRO A 63 -5.493 -2.592 9.609 1.00 0.00 O ATOM 892 CB PRO A 63 -5.919 -5.930 9.974 1.00 0.00 C ATOM 893 CG PRO A 63 -6.082 -6.692 8.704 1.00 0.00 C ATOM 894 CD PRO A 63 -6.262 -5.665 7.624 1.00 0.00 C ATOM 0 HA PRO A 63 -7.694 -4.650 10.306 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -4.870 -5.704 10.165 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -6.282 -6.504 10.826 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -5.209 -7.315 8.508 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -6.943 -7.358 8.757 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -5.308 -5.361 7.193 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -6.875 -6.043 6.806 1.00 0.00 H new ATOM 902 N GLU A 64 -5.876 -3.393 11.685 1.00 0.00 N ATOM 903 CA GLU A 64 -5.178 -2.302 12.365 1.00 0.00 C ATOM 904 C GLU A 64 -3.934 -2.805 13.107 1.00 0.00 C ATOM 905 O GLU A 64 -3.557 -2.257 14.144 1.00 0.00 O ATOM 906 CB GLU A 64 -6.125 -1.607 13.345 1.00 0.00 C ATOM 907 CG GLU A 64 -7.079 -0.627 12.681 1.00 0.00 C ATOM 908 CD GLU A 64 -7.017 0.758 13.297 1.00 0.00 C ATOM 909 OE1 GLU A 64 -7.357 0.895 14.491 1.00 0.00 O ATOM 910 OE2 GLU A 64 -6.626 1.706 12.584 1.00 0.00 O ATOM 0 H GLU A 64 -6.270 -4.094 12.312 1.00 0.00 H new ATOM 0 HA GLU A 64 -4.851 -1.590 11.607 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -6.705 -2.363 13.874 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -5.535 -1.077 14.092 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -6.843 -0.559 11.619 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -8.097 -1.009 12.757 1.00 0.00 H new ATOM 917 N GLY A 65 -3.298 -3.845 12.564 1.00 0.00 N ATOM 918 CA GLY A 65 -2.104 -4.396 13.182 1.00 0.00 C ATOM 919 C GLY A 65 -0.916 -4.400 12.238 1.00 0.00 C ATOM 920 O GLY A 65 -0.570 -3.366 11.665 1.00 0.00 O ATOM 0 H GLY A 65 -3.590 -4.314 11.707 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -1.857 -3.816 14.071 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -2.306 -5.415 13.513 1.00 0.00 H new ATOM 924 N GLN A 66 -0.294 -5.565 12.074 1.00 0.00 N ATOM 925 CA GLN A 66 0.861 -5.700 11.189 1.00 0.00 C ATOM 926 C GLN A 66 0.490 -6.433 9.900 1.00 0.00 C ATOM 927 O GLN A 66 -0.374 -7.311 9.899 1.00 0.00 O ATOM 928 CB GLN A 66 1.994 -6.450 11.897 1.00 0.00 C ATOM 929 CG GLN A 66 2.457 -5.792 13.190 1.00 0.00 C ATOM 930 CD GLN A 66 3.665 -6.488 13.794 1.00 0.00 C ATOM 931 OE1 GLN A 66 3.616 -6.965 14.927 1.00 0.00 O ATOM 932 NE2 GLN A 66 4.757 -6.549 13.036 1.00 0.00 N ATOM 0 H GLN A 66 -0.570 -6.429 12.542 1.00 0.00 H new ATOM 0 HA GLN A 66 1.197 -4.696 10.932 1.00 0.00 H new ATOM 0 HB2 GLN A 66 1.663 -7.465 12.116 1.00 0.00 H new ATOM 0 HB3 GLN A 66 2.843 -6.531 11.218 1.00 0.00 H new ATOM 0 HG2 GLN A 66 2.702 -4.748 12.996 1.00 0.00 H new ATOM 0 HG3 GLN A 66 1.639 -5.798 13.911 1.00 0.00 H new ATOM 0 HE21 GLN A 66 4.753 -6.140 12.102 1.00 0.00 H new ATOM 0 HE22 GLN A 66 5.598 -7.005 13.389 1.00 0.00 H new ATOM 941 N TRP A 67 1.151 -6.064 8.803 1.00 0.00 N ATOM 942 CA TRP A 67 0.900 -6.684 7.504 1.00 0.00 C ATOM 943 C TRP A 67 2.154 -7.381 6.980 1.00 0.00 C ATOM 944 O TRP A 67 3.139 -6.726 6.638 1.00 0.00 O ATOM 945 CB TRP A 67 0.424 -5.636 6.492 1.00 0.00 C ATOM 946 CG TRP A 67 -0.087 -6.232 5.212 1.00 0.00 C ATOM 947 CD1 TRP A 67 -0.952 -7.280 5.086 1.00 0.00 C ATOM 948 CD2 TRP A 67 0.241 -5.819 3.878 1.00 0.00 C ATOM 949 NE1 TRP A 67 -1.185 -7.542 3.757 1.00 0.00 N ATOM 950 CE2 TRP A 67 -0.464 -6.658 2.997 1.00 0.00 C ATOM 951 CE3 TRP A 67 1.061 -4.819 3.345 1.00 0.00 C ATOM 952 CZ2 TRP A 67 -0.375 -6.530 1.613 1.00 0.00 C ATOM 953 CZ3 TRP A 67 1.148 -4.693 1.972 1.00 0.00 C ATOM 954 CH2 TRP A 67 0.434 -5.543 1.120 1.00 0.00 C ATOM 0 H TRP A 67 1.866 -5.337 8.789 1.00 0.00 H new ATOM 0 HA TRP A 67 0.118 -7.431 7.635 1.00 0.00 H new ATOM 0 HB2 TRP A 67 -0.365 -5.036 6.945 1.00 0.00 H new ATOM 0 HB3 TRP A 67 1.248 -4.960 6.266 1.00 0.00 H new ATOM 0 HD1 TRP A 67 -1.389 -7.824 5.910 1.00 0.00 H new ATOM 0 HE1 TRP A 67 -1.795 -8.275 3.395 1.00 0.00 H new ATOM 0 HE3 TRP A 67 1.616 -4.158 3.994 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 -0.924 -7.186 0.953 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 1.778 -3.925 1.549 1.00 0.00 H new ATOM 0 HH2 TRP A 67 0.523 -5.417 0.051 1.00 0.00 H new ATOM 965 N LEU A 68 2.105 -8.713 6.917 1.00 0.00 N ATOM 966 CA LEU A 68 3.232 -9.506 6.427 1.00 0.00 C ATOM 967 C LEU A 68 2.876 -10.179 5.102 1.00 0.00 C ATOM 968 O LEU A 68 2.097 -11.134 5.076 1.00 0.00 O ATOM 969 CB LEU A 68 3.635 -10.582 7.448 1.00 0.00 C ATOM 970 CG LEU A 68 4.392 -10.089 8.691 1.00 0.00 C ATOM 971 CD1 LEU A 68 5.860 -9.856 8.364 1.00 0.00 C ATOM 972 CD2 LEU A 68 3.762 -8.824 9.257 1.00 0.00 C ATOM 0 H LEU A 68 1.295 -9.265 7.200 1.00 0.00 H new ATOM 0 HA LEU A 68 4.072 -8.828 6.277 1.00 0.00 H new ATOM 0 HB2 LEU A 68 2.732 -11.096 7.778 1.00 0.00 H new ATOM 0 HB3 LEU A 68 4.255 -11.321 6.940 1.00 0.00 H new ATOM 0 HG LEU A 68 4.324 -10.865 9.454 1.00 0.00 H new ATOM 0 HD11 LEU A 68 6.381 -9.507 9.256 1.00 0.00 H new ATOM 0 HD12 LEU A 68 6.309 -10.789 8.023 1.00 0.00 H new ATOM 0 HD13 LEU A 68 5.943 -9.105 7.578 1.00 0.00 H new ATOM 0 HD21 LEU A 68 4.321 -8.501 10.135 1.00 0.00 H new ATOM 0 HD22 LEU A 68 3.785 -8.037 8.503 1.00 0.00 H new ATOM 0 HD23 LEU A 68 2.729 -9.027 9.539 1.00 0.00 H new ATOM 984 N CYS A 69 3.448 -9.679 4.007 1.00 0.00 N ATOM 985 CA CYS A 69 3.194 -10.239 2.682 1.00 0.00 C ATOM 986 C CYS A 69 3.564 -11.724 2.638 1.00 0.00 C ATOM 987 O CYS A 69 4.215 -12.242 3.547 1.00 0.00 O ATOM 988 CB CYS A 69 3.963 -9.460 1.605 1.00 0.00 C ATOM 989 SG CYS A 69 5.778 -9.546 1.751 1.00 0.00 S ATOM 0 H CYS A 69 4.091 -8.887 4.012 1.00 0.00 H new ATOM 0 HA CYS A 69 2.128 -10.147 2.476 1.00 0.00 H new ATOM 0 HB2 CYS A 69 3.673 -9.839 0.625 1.00 0.00 H new ATOM 0 HB3 CYS A 69 3.658 -8.414 1.645 1.00 0.00 H new ATOM 0 HG CYS A 69 6.100 -9.886 2.964 1.00 0.00 H new ATOM 994 N ARG A 70 3.125 -12.405 1.586 1.00 0.00 N ATOM 995 CA ARG A 70 3.381 -13.837 1.422 1.00 0.00 C ATOM 996 C ARG A 70 4.872 -14.189 1.462 1.00 0.00 C ATOM 997 O ARG A 70 5.224 -15.342 1.716 1.00 0.00 O ATOM 998 CB ARG A 70 2.784 -14.331 0.104 1.00 0.00 C ATOM 999 CG ARG A 70 1.289 -14.082 -0.023 1.00 0.00 C ATOM 1000 CD ARG A 70 0.641 -15.033 -1.018 1.00 0.00 C ATOM 1001 NE ARG A 70 0.616 -16.411 -0.525 1.00 0.00 N ATOM 1002 CZ ARG A 70 1.528 -17.339 -0.837 1.00 0.00 C ATOM 1003 NH1 ARG A 70 2.551 -17.046 -1.639 1.00 0.00 N ATOM 1004 NH2 ARG A 70 1.422 -18.564 -0.339 1.00 0.00 N ATOM 0 H ARG A 70 2.586 -11.988 0.827 1.00 0.00 H new ATOM 0 HA ARG A 70 2.905 -14.334 2.267 1.00 0.00 H new ATOM 0 HB2 ARG A 70 3.296 -13.840 -0.723 1.00 0.00 H new ATOM 0 HB3 ARG A 70 2.975 -15.400 0.007 1.00 0.00 H new ATOM 0 HG2 ARG A 70 0.817 -14.199 0.952 1.00 0.00 H new ATOM 0 HG3 ARG A 70 1.117 -13.053 -0.339 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -0.377 -14.703 -1.224 1.00 0.00 H new ATOM 0 HD3 ARG A 70 1.185 -14.996 -1.962 1.00 0.00 H new ATOM 0 HE ARG A 70 -0.146 -16.681 0.097 1.00 0.00 H new ATOM 0 HH11 ARG A 70 2.645 -16.106 -2.022 1.00 0.00 H new ATOM 0 HH12 ARG A 70 3.240 -17.762 -1.869 1.00 0.00 H new ATOM 0 HH21 ARG A 70 0.646 -18.797 0.281 1.00 0.00 H new ATOM 0 HH22 ARG A 70 2.116 -19.273 -0.576 1.00 0.00 H new ATOM 1018 N HIS A 71 5.747 -13.217 1.211 1.00 0.00 N ATOM 1019 CA HIS A 71 7.181 -13.475 1.216 1.00 0.00 C ATOM 1020 C HIS A 71 7.706 -13.604 2.636 1.00 0.00 C ATOM 1021 O HIS A 71 8.494 -14.500 2.939 1.00 0.00 O ATOM 1022 CB HIS A 71 7.924 -12.353 0.482 1.00 0.00 C ATOM 1023 CG HIS A 71 9.055 -12.837 -0.370 1.00 0.00 C ATOM 1024 ND1 HIS A 71 8.973 -13.957 -1.172 1.00 0.00 N ATOM 1025 CD2 HIS A 71 10.303 -12.341 -0.548 1.00 0.00 C ATOM 1026 CE1 HIS A 71 10.120 -14.129 -1.805 1.00 0.00 C ATOM 1027 NE2 HIS A 71 10.943 -13.162 -1.444 1.00 0.00 N ATOM 0 H HIS A 71 5.489 -12.252 1.004 1.00 0.00 H new ATOM 0 HA HIS A 71 7.357 -14.418 0.698 1.00 0.00 H new ATOM 0 HB2 HIS A 71 7.216 -11.809 -0.144 1.00 0.00 H new ATOM 0 HB3 HIS A 71 8.310 -11.645 1.215 1.00 0.00 H new ATOM 0 HD2 HIS A 71 10.717 -11.464 -0.074 1.00 0.00 H new ATOM 0 HE1 HIS A 71 10.346 -14.925 -2.499 1.00 0.00 H new ATOM 0 HE2 HIS A 71 11.900 -13.044 -1.777 1.00 0.00 H new ATOM 1036 N CYS A 72 7.269 -12.699 3.500 1.00 0.00 N ATOM 1037 CA CYS A 72 7.701 -12.705 4.886 1.00 0.00 C ATOM 1038 C CYS A 72 6.903 -13.697 5.722 1.00 0.00 C ATOM 1039 O CYS A 72 7.480 -14.484 6.471 1.00 0.00 O ATOM 1040 CB CYS A 72 7.604 -11.310 5.468 1.00 0.00 C ATOM 1041 SG CYS A 72 5.981 -10.522 5.277 1.00 0.00 S ATOM 0 H CYS A 72 6.616 -11.952 3.264 1.00 0.00 H new ATOM 0 HA CYS A 72 8.742 -13.027 4.911 1.00 0.00 H new ATOM 0 HB2 CYS A 72 7.848 -11.356 6.529 1.00 0.00 H new ATOM 0 HB3 CYS A 72 8.357 -10.680 4.994 1.00 0.00 H new ATOM 0 HG CYS A 72 5.237 -11.246 4.494 1.00 0.00 H new