USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 0 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 2 THR OG1 : rot -31:sc= 0.393 USER MOD Single : A 6 SER OG : rot 180:sc= 0.898 USER MOD Single : A 11 SER OG : rot 83:sc= 1.28 USER MOD Single : A 12 ASN : amide:sc= -0.446 X(o=-0.45,f=-0.064) USER MOD Single : A 14 ASN : amide:sc= -0.376 K(o=-0.38,f=-6.4!) USER MOD Single : A 28 THR OG1 : rot -8:sc= -0.0948 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -87:sc= 0.861 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.115 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.329 X(o=-0.33,f=-0.018) USER MOD ----------------------------------------------------------------- ATOM 8 N THR A 2 -1.137 -4.926 2.665 1.00 0.00 N ATOM 9 CA THR A 2 -1.143 -3.646 1.902 1.00 0.00 C ATOM 10 C THR A 2 -0.071 -3.730 0.813 1.00 0.00 C ATOM 11 O THR A 2 1.037 -3.195 0.854 1.00 0.00 O ATOM 12 CB THR A 2 -0.752 -2.586 2.931 1.00 0.00 C ATOM 13 OG1 THR A 2 0.400 -2.970 3.685 1.00 0.00 O ATOM 14 CG2 THR A 2 -1.879 -2.254 3.932 1.00 0.00 C ATOM 0 HA THR A 2 -2.100 -3.426 1.430 1.00 0.00 H new ATOM 0 HB THR A 2 -0.538 -1.699 2.334 1.00 0.00 H new ATOM 0 HG1 THR A 2 0.423 -3.946 3.773 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.531 -1.495 4.633 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.747 -1.878 3.391 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.155 -3.154 4.481 1.00 0.00 H new ATOM 15 N CYS A 3 -0.491 -4.530 -0.141 1.00 0.00 N ATOM 16 CA CYS A 3 0.355 -5.099 -1.169 1.00 0.00 C ATOM 17 C CYS A 3 0.599 -4.066 -2.300 1.00 0.00 C ATOM 18 O CYS A 3 -0.349 -3.566 -2.904 1.00 0.00 O ATOM 19 CB CYS A 3 -0.275 -6.389 -1.713 1.00 0.00 C ATOM 20 SG CYS A 3 -0.851 -7.455 -0.345 1.00 0.00 S ATOM 0 H CYS A 3 -1.467 -4.813 -0.226 1.00 0.00 H new ATOM 0 HA CYS A 3 1.323 -5.352 -0.737 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.112 -6.143 -2.366 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.454 -6.928 -2.318 1.00 0.00 H new ATOM 21 N CYS A 4 1.856 -3.776 -2.559 1.00 0.00 N ATOM 22 CA CYS A 4 2.332 -2.715 -3.502 1.00 0.00 C ATOM 23 C CYS A 4 3.368 -3.422 -4.376 1.00 0.00 C ATOM 24 O CYS A 4 4.230 -4.116 -3.842 1.00 0.00 O ATOM 25 CB CYS A 4 2.982 -1.635 -2.656 1.00 0.00 C ATOM 26 SG CYS A 4 1.808 -0.491 -1.863 1.00 0.00 S ATOM 0 H CYS A 4 2.626 -4.277 -2.115 1.00 0.00 H new ATOM 0 HA CYS A 4 1.552 -2.260 -4.112 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.585 -2.110 -1.883 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.663 -1.060 -3.283 1.00 0.00 H new ATOM 27 N PRO A 5 3.324 -3.202 -5.698 1.00 0.00 N ATOM 28 CA PRO A 5 4.172 -3.956 -6.639 1.00 0.00 C ATOM 29 C PRO A 5 5.627 -3.500 -6.775 1.00 0.00 C ATOM 30 O PRO A 5 6.403 -4.166 -7.457 1.00 0.00 O ATOM 31 CB PRO A 5 3.372 -3.895 -7.927 1.00 0.00 C ATOM 32 CG PRO A 5 2.781 -2.469 -7.875 1.00 0.00 C ATOM 33 CD PRO A 5 2.367 -2.324 -6.404 1.00 0.00 C ATOM 0 HA PRO A 5 4.353 -4.970 -6.282 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.001 -4.044 -8.805 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.594 -4.658 -7.960 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.515 -1.717 -8.164 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.930 -2.359 -8.547 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.442 -1.291 -6.064 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.336 -2.639 -6.242 1.00 0.00 H new ATOM 34 N SER A 6 5.995 -2.352 -6.190 1.00 0.00 N ATOM 35 CA SER A 6 7.412 -1.957 -6.200 1.00 0.00 C ATOM 36 C SER A 6 7.742 -1.262 -4.872 1.00 0.00 C ATOM 37 O SER A 6 6.866 -0.699 -4.223 1.00 0.00 O ATOM 38 CB SER A 6 7.792 -1.030 -7.373 1.00 0.00 C ATOM 39 OG SER A 6 7.366 0.319 -7.159 1.00 0.00 O ATOM 0 H SER A 6 5.362 -1.703 -5.722 1.00 0.00 H new ATOM 0 HA SER A 6 7.995 -2.869 -6.330 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.873 -1.049 -7.513 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.345 -1.409 -8.292 1.00 0.00 H new ATOM 0 HG SER A 6 7.629 0.871 -7.925 1.00 0.00 H new ATOM 40 N ILE A 7 9.035 -1.210 -4.547 1.00 0.00 N ATOM 41 CA ILE A 7 9.543 -0.550 -3.323 1.00 0.00 C ATOM 42 C ILE A 7 9.402 0.988 -3.466 1.00 0.00 C ATOM 43 O ILE A 7 9.233 1.672 -2.463 1.00 0.00 O ATOM 44 CB ILE A 7 10.931 -1.078 -2.899 1.00 0.00 C ATOM 45 CG1 ILE A 7 11.039 -2.635 -2.861 1.00 0.00 C ATOM 46 CG2 ILE A 7 11.354 -0.412 -1.589 1.00 0.00 C ATOM 47 CD1 ILE A 7 12.226 -3.276 -2.094 1.00 0.00 C ATOM 0 H ILE A 7 9.769 -1.623 -5.122 1.00 0.00 H new ATOM 0 HA ILE A 7 8.925 -0.821 -2.467 1.00 0.00 H new ATOM 0 HB ILE A 7 11.640 -0.796 -3.677 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.117 -3.021 -2.427 1.00 0.00 H new ATOM 0 HG13 ILE A 7 11.079 -2.990 -3.891 1.00 0.00 H new ATOM 0 HG21 ILE A 7 12.334 -0.785 -1.291 1.00 0.00 H new ATOM 0 HG22 ILE A 7 11.405 0.668 -1.730 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.626 -0.643 -0.812 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.159 -4.362 -2.161 1.00 0.00 H new ATOM 0 HD12 ILE A 7 13.166 -2.943 -2.534 1.00 0.00 H new ATOM 0 HD13 ILE A 7 12.188 -2.974 -1.047 1.00 0.00 H new ATOM 48 N VAL A 8 9.226 1.495 -4.692 1.00 0.00 N ATOM 49 CA VAL A 8 9.050 2.926 -4.991 1.00 0.00 C ATOM 50 C VAL A 8 7.540 3.189 -4.802 1.00 0.00 C ATOM 51 O VAL A 8 7.187 4.092 -4.043 1.00 0.00 O ATOM 52 CB VAL A 8 9.452 3.193 -6.436 1.00 0.00 C ATOM 53 CG1 VAL A 8 9.617 4.657 -6.701 1.00 0.00 C ATOM 54 CG2 VAL A 8 10.849 2.506 -6.771 1.00 0.00 C ATOM 0 H VAL A 8 9.201 0.909 -5.526 1.00 0.00 H new ATOM 0 HA VAL A 8 9.658 3.567 -4.353 1.00 0.00 H new ATOM 0 HB VAL A 8 8.654 2.783 -7.055 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.904 4.808 -7.742 1.00 0.00 H new ATOM 0 HG12 VAL A 8 8.676 5.170 -6.506 1.00 0.00 H new ATOM 0 HG13 VAL A 8 10.392 5.060 -6.049 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.115 2.710 -7.808 1.00 0.00 H new ATOM 0 HG22 VAL A 8 11.619 2.908 -6.113 1.00 0.00 H new ATOM 0 HG23 VAL A 8 10.770 1.429 -6.622 1.00 0.00 H new ATOM 55 N ALA A 9 6.672 2.281 -5.272 1.00 0.00 N ATOM 56 CA ALA A 9 5.229 2.424 -5.107 1.00 0.00 C ATOM 57 C ALA A 9 4.803 2.237 -3.648 1.00 0.00 C ATOM 58 O ALA A 9 4.009 3.036 -3.155 1.00 0.00 O ATOM 59 CB ALA A 9 4.427 1.450 -5.974 1.00 0.00 C ATOM 0 H ALA A 9 6.953 1.437 -5.771 1.00 0.00 H new ATOM 0 HA ALA A 9 5.007 3.441 -5.432 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.361 1.606 -5.806 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.658 1.623 -7.025 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.690 0.426 -5.709 1.00 0.00 H new ATOM 60 N ARG A 10 5.453 1.311 -2.930 1.00 0.00 N ATOM 61 CA ARG A 10 5.268 1.223 -1.470 1.00 0.00 C ATOM 62 C ARG A 10 5.806 2.441 -0.722 1.00 0.00 C ATOM 63 O ARG A 10 5.144 2.966 0.161 1.00 0.00 O ATOM 64 CB ARG A 10 5.831 -0.060 -0.841 1.00 0.00 C ATOM 65 CG ARG A 10 5.492 -0.179 0.659 1.00 0.00 C ATOM 66 CD ARG A 10 4.017 -0.240 0.979 1.00 0.00 C ATOM 67 NE ARG A 10 3.667 -1.495 1.627 1.00 0.00 N ATOM 68 CZ ARG A 10 3.385 -1.694 2.912 1.00 0.00 C ATOM 69 NH1 ARG A 10 3.269 -0.672 3.739 1.00 0.00 N ATOM 70 NH2 ARG A 10 3.360 -2.929 3.405 1.00 0.00 N ATOM 0 H ARG A 10 6.098 0.625 -3.322 1.00 0.00 H new ATOM 0 HA ARG A 10 4.185 1.195 -1.353 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.433 -0.926 -1.370 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.913 -0.079 -0.968 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.971 -1.075 1.054 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.927 0.672 1.183 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.749 0.594 1.628 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.439 -0.129 0.062 1.00 0.00 H new ATOM 0 HE ARG A 10 3.634 -2.318 1.026 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.396 0.280 3.395 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.053 -0.834 4.723 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.557 -3.725 2.798 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.144 -3.081 4.390 1.00 0.00 H new ATOM 71 N SER A 11 6.954 2.953 -1.179 1.00 0.00 N ATOM 72 CA SER A 11 7.497 4.225 -0.635 1.00 0.00 C ATOM 73 C SER A 11 6.495 5.363 -0.797 1.00 0.00 C ATOM 74 O SER A 11 6.126 6.033 0.170 1.00 0.00 O ATOM 75 CB SER A 11 8.829 4.663 -1.271 1.00 0.00 C ATOM 76 OG SER A 11 9.868 3.748 -0.915 1.00 0.00 O ATOM 0 H SER A 11 7.523 2.525 -1.909 1.00 0.00 H new ATOM 0 HA SER A 11 7.684 4.017 0.418 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.727 4.705 -2.355 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.088 5.667 -0.936 1.00 0.00 H new ATOM 0 HG SER A 11 9.845 2.976 -1.518 1.00 0.00 H new ATOM 77 N ASN A 12 5.894 5.436 -1.977 1.00 0.00 N ATOM 78 CA ASN A 12 4.787 6.377 -2.305 1.00 0.00 C ATOM 79 C ASN A 12 3.504 6.063 -1.501 1.00 0.00 C ATOM 80 O ASN A 12 2.926 6.982 -0.908 1.00 0.00 O ATOM 81 CB ASN A 12 4.658 6.417 -3.819 1.00 0.00 C ATOM 82 CG ASN A 12 5.929 6.832 -4.573 1.00 0.00 C ATOM 83 OD1 ASN A 12 6.268 6.315 -5.625 1.00 0.00 O ATOM 84 ND2 ASN A 12 6.648 7.768 -4.013 1.00 0.00 N ATOM 0 H ASN A 12 6.154 4.838 -2.761 1.00 0.00 H new ATOM 0 HA ASN A 12 5.003 7.396 -1.983 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.354 5.430 -4.168 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.857 7.108 -4.081 1.00 0.00 H new ATOM 0 HD21 ASN A 12 7.512 8.081 -4.455 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.345 8.186 -3.133 1.00 0.00 H new ATOM 85 N PHE A 13 3.165 4.785 -1.314 1.00 0.00 N ATOM 86 CA PHE A 13 2.035 4.291 -0.480 1.00 0.00 C ATOM 87 C PHE A 13 2.253 4.765 0.990 1.00 0.00 C ATOM 88 O PHE A 13 1.360 5.339 1.604 1.00 0.00 O ATOM 89 CB PHE A 13 1.787 2.765 -0.577 1.00 0.00 C ATOM 90 CG PHE A 13 0.543 2.269 0.068 1.00 0.00 C ATOM 91 CD1 PHE A 13 0.456 2.058 1.442 1.00 0.00 C ATOM 92 CD2 PHE A 13 -0.526 2.017 -0.806 1.00 0.00 C ATOM 93 CE1 PHE A 13 -0.821 1.649 1.982 1.00 0.00 C ATOM 94 CE2 PHE A 13 -1.751 1.551 -0.287 1.00 0.00 C ATOM 95 CZ PHE A 13 -1.889 1.423 1.093 1.00 0.00 C ATOM 0 H PHE A 13 3.684 4.024 -1.752 1.00 0.00 H new ATOM 0 HA PHE A 13 1.117 4.725 -0.877 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.764 2.486 -1.630 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.636 2.249 -0.130 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.314 2.195 2.083 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.411 2.179 -1.868 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.953 1.519 3.046 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.567 1.298 -0.947 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.850 1.140 1.496 1.00 0.00 H new ATOM 96 N ASN A 14 3.493 4.650 1.480 1.00 0.00 N ATOM 97 CA ASN A 14 3.978 5.094 2.827 1.00 0.00 C ATOM 98 C ASN A 14 4.015 6.638 2.948 1.00 0.00 C ATOM 99 O ASN A 14 3.702 7.145 4.030 1.00 0.00 O ATOM 100 CB ASN A 14 5.269 4.398 3.161 1.00 0.00 C ATOM 101 CG ASN A 14 5.070 2.879 3.204 1.00 0.00 C ATOM 102 OD1 ASN A 14 3.992 2.309 3.172 1.00 0.00 O ATOM 103 ND2 ASN A 14 6.169 2.187 3.375 1.00 0.00 N ATOM 0 H ASN A 14 4.239 4.224 0.931 1.00 0.00 H new ATOM 0 HA ASN A 14 3.264 4.790 3.592 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.026 4.650 2.419 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.638 4.749 4.125 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.122 1.174 3.481 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.071 2.662 3.402 1.00 0.00 H new ATOM 104 N VAL A 15 4.273 7.360 1.869 1.00 0.00 N ATOM 105 CA VAL A 15 4.156 8.858 1.851 1.00 0.00 C ATOM 106 C VAL A 15 2.634 9.158 1.897 1.00 0.00 C ATOM 107 O VAL A 15 2.221 10.064 2.616 1.00 0.00 O ATOM 108 CB VAL A 15 4.835 9.498 0.664 1.00 0.00 C ATOM 109 CG1 VAL A 15 4.725 11.035 0.621 1.00 0.00 C ATOM 110 CG2 VAL A 15 6.374 9.237 0.565 1.00 0.00 C ATOM 0 H VAL A 15 4.567 6.957 0.980 1.00 0.00 H new ATOM 0 HA VAL A 15 4.675 9.293 2.705 1.00 0.00 H new ATOM 0 HB VAL A 15 4.292 9.021 -0.152 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.239 11.412 -0.263 1.00 0.00 H new ATOM 0 HG12 VAL A 15 3.675 11.324 0.580 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.183 11.458 1.515 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.772 9.736 -0.319 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.867 9.627 1.455 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.557 8.165 0.489 1.00 0.00 H new ATOM 111 N CYS A 16 1.786 8.355 1.221 1.00 0.00 N ATOM 112 CA CYS A 16 0.324 8.448 1.380 1.00 0.00 C ATOM 113 C CYS A 16 -0.109 8.174 2.849 1.00 0.00 C ATOM 114 O CYS A 16 -1.122 8.728 3.305 1.00 0.00 O ATOM 115 CB CYS A 16 -0.479 7.641 0.349 1.00 0.00 C ATOM 116 SG CYS A 16 -2.274 7.735 0.570 1.00 0.00 S ATOM 0 H CYS A 16 2.090 7.638 0.562 1.00 0.00 H new ATOM 0 HA CYS A 16 0.065 9.483 1.157 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.228 7.997 -0.650 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.172 6.597 0.402 1.00 0.00 H new ATOM 117 N ARG A 17 0.702 7.440 3.611 1.00 0.00 N ATOM 118 CA ARG A 17 0.468 7.244 5.082 1.00 0.00 C ATOM 119 C ARG A 17 1.078 8.397 5.901 1.00 0.00 C ATOM 120 O ARG A 17 0.956 8.326 7.132 1.00 0.00 O ATOM 121 CB ARG A 17 1.008 5.931 5.575 1.00 0.00 C ATOM 122 CG ARG A 17 0.514 4.589 4.949 1.00 0.00 C ATOM 123 CD ARG A 17 -0.894 4.368 4.542 1.00 0.00 C ATOM 124 NE ARG A 17 -1.660 4.027 5.752 1.00 0.00 N ATOM 125 CZ ARG A 17 -2.159 2.826 6.073 1.00 0.00 C ATOM 126 NH1 ARG A 17 -2.074 1.779 5.265 1.00 0.00 N ATOM 127 NH2 ARG A 17 -2.619 2.642 7.296 1.00 0.00 N ATOM 0 H ARG A 17 1.531 6.963 3.255 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.613 7.238 5.224 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.091 5.963 5.456 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.806 5.881 6.645 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.125 4.415 4.063 1.00 0.00 H new ATOM 0 HG3 ARG A 17 0.758 3.803 5.664 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -1.301 5.263 4.071 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.959 3.564 3.809 1.00 0.00 H new ATOM 0 HE ARG A 17 -1.828 4.784 6.415 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.615 1.870 4.359 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.468 0.882 5.549 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.590 3.405 7.972 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.004 1.737 7.565 1.00 0.00 H new ATOM 154 N PRO A 22 -5.816 7.720 4.903 1.00 0.00 N ATOM 155 CA PRO A 22 -6.487 7.253 3.680 1.00 0.00 C ATOM 156 C PRO A 22 -5.870 5.999 3.017 1.00 0.00 C ATOM 157 O PRO A 22 -5.524 6.015 1.837 1.00 0.00 O ATOM 158 CB PRO A 22 -6.458 8.477 2.757 1.00 0.00 C ATOM 159 CG PRO A 22 -5.132 9.155 3.088 1.00 0.00 C ATOM 160 CD PRO A 22 -5.050 8.948 4.604 1.00 0.00 C ATOM 0 HA PRO A 22 -7.493 6.902 3.909 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -6.507 8.187 1.707 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.303 9.139 2.945 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.294 8.693 2.566 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.133 10.211 2.818 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.014 8.847 4.926 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.466 9.804 5.135 1.00 0.00 H new ATOM 161 N GLU A 23 -6.064 4.852 3.674 1.00 0.00 N ATOM 162 CA GLU A 23 -5.552 3.520 3.230 1.00 0.00 C ATOM 163 C GLU A 23 -5.958 3.179 1.788 1.00 0.00 C ATOM 164 O GLU A 23 -5.116 2.821 0.957 1.00 0.00 O ATOM 165 CB GLU A 23 -6.051 2.400 4.129 1.00 0.00 C ATOM 166 CG GLU A 23 -5.410 2.491 5.517 1.00 0.00 C ATOM 167 CD GLU A 23 -5.799 1.319 6.406 1.00 0.00 C ATOM 168 OE1 GLU A 23 -6.889 1.383 6.991 1.00 0.00 O ATOM 169 OE2 GLU A 23 -4.991 0.344 6.436 1.00 0.00 O ATOM 0 H GLU A 23 -6.589 4.805 4.547 1.00 0.00 H new ATOM 0 HA GLU A 23 -4.466 3.598 3.288 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.136 2.456 4.220 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.819 1.435 3.679 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.325 2.522 5.413 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -5.712 3.423 5.995 1.00 0.00 H new ATOM 170 N ALA A 24 -7.253 3.349 1.491 1.00 0.00 N ATOM 171 CA ALA A 24 -7.781 3.064 0.112 1.00 0.00 C ATOM 172 C ALA A 24 -7.392 4.098 -0.937 1.00 0.00 C ATOM 173 O ALA A 24 -7.085 3.745 -2.070 1.00 0.00 O ATOM 174 CB ALA A 24 -9.300 2.880 0.194 1.00 0.00 C ATOM 0 H ALA A 24 -7.955 3.674 2.156 1.00 0.00 H new ATOM 0 HA ALA A 24 -7.308 2.145 -0.234 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -9.696 2.673 -0.800 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.530 2.046 0.857 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.756 3.790 0.583 1.00 0.00 H new ATOM 175 N LEU A 25 -7.279 5.355 -0.509 1.00 0.00 N ATOM 176 CA LEU A 25 -6.721 6.415 -1.387 1.00 0.00 C ATOM 177 C LEU A 25 -5.245 6.190 -1.697 1.00 0.00 C ATOM 178 O LEU A 25 -4.853 6.252 -2.860 1.00 0.00 O ATOM 179 CB LEU A 25 -6.978 7.823 -0.840 1.00 0.00 C ATOM 180 CG LEU A 25 -8.444 8.234 -0.990 1.00 0.00 C ATOM 181 CD1 LEU A 25 -8.700 9.544 -0.235 1.00 0.00 C ATOM 182 CD2 LEU A 25 -8.861 8.394 -2.458 1.00 0.00 C ATOM 0 H LEU A 25 -7.557 5.673 0.420 1.00 0.00 H new ATOM 0 HA LEU A 25 -7.259 6.342 -2.332 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.696 7.861 0.212 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.345 8.538 -1.365 1.00 0.00 H new ATOM 0 HG LEU A 25 -9.048 7.432 -0.564 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -9.746 9.830 -0.347 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.473 9.405 0.822 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.064 10.329 -0.643 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -9.910 8.686 -2.509 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.247 9.162 -2.929 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -8.723 7.448 -2.981 1.00 0.00 H new ATOM 183 N CYS A 26 -4.517 5.683 -0.718 1.00 0.00 N ATOM 184 CA CYS A 26 -3.119 5.138 -0.936 1.00 0.00 C ATOM 185 C CYS A 26 -3.166 4.022 -2.017 1.00 0.00 C ATOM 186 O CYS A 26 -2.412 4.149 -2.981 1.00 0.00 O ATOM 187 CB CYS A 26 -2.512 4.694 0.419 1.00 0.00 C ATOM 188 SG CYS A 26 -2.530 6.033 1.661 1.00 0.00 S ATOM 0 H CYS A 26 -4.839 5.621 0.248 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.450 5.908 -1.321 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.070 3.839 0.802 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.486 4.361 0.263 1.00 0.00 H new ATOM 189 N ALA A 27 -4.135 3.075 -1.992 1.00 0.00 N ATOM 190 CA ALA A 27 -4.286 2.095 -3.129 1.00 0.00 C ATOM 191 C ALA A 27 -4.606 2.681 -4.491 1.00 0.00 C ATOM 192 O ALA A 27 -3.825 2.492 -5.422 1.00 0.00 O ATOM 193 CB ALA A 27 -5.229 0.940 -2.713 1.00 0.00 C ATOM 0 H ALA A 27 -4.807 2.958 -1.234 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.288 1.693 -3.302 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -5.332 0.238 -3.541 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -4.812 0.423 -1.848 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -6.208 1.344 -2.457 1.00 0.00 H new ATOM 194 N THR A 28 -5.597 3.563 -4.512 1.00 0.00 N ATOM 195 CA THR A 28 -6.020 4.258 -5.779 1.00 0.00 C ATOM 196 C THR A 28 -4.881 5.142 -6.317 1.00 0.00 C ATOM 197 O THR A 28 -4.659 5.162 -7.530 1.00 0.00 O ATOM 198 CB THR A 28 -7.293 5.016 -5.549 1.00 0.00 C ATOM 199 OG1 THR A 28 -7.215 6.108 -4.629 1.00 0.00 O ATOM 200 CG2 THR A 28 -8.526 4.164 -5.071 1.00 0.00 C ATOM 0 H THR A 28 -6.135 3.831 -3.688 1.00 0.00 H new ATOM 0 HA THR A 28 -6.226 3.517 -6.552 1.00 0.00 H new ATOM 0 HB THR A 28 -7.446 5.379 -6.565 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.341 6.100 -4.185 1.00 0.00 H new ATOM 0 HG21 THR A 28 -9.389 4.816 -4.937 1.00 0.00 H new ATOM 0 HG22 THR A 28 -8.757 3.406 -5.819 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.288 3.679 -4.124 1.00 0.00 H new ATOM 201 N TYR A 29 -4.157 5.844 -5.445 1.00 0.00 N ATOM 202 CA TYR A 29 -3.048 6.775 -5.863 1.00 0.00 C ATOM 203 C TYR A 29 -1.765 6.048 -6.294 1.00 0.00 C ATOM 204 O TYR A 29 -1.067 6.584 -7.155 1.00 0.00 O ATOM 205 CB TYR A 29 -2.790 7.859 -4.833 1.00 0.00 C ATOM 206 CG TYR A 29 -3.892 8.923 -4.685 1.00 0.00 C ATOM 207 CD1 TYR A 29 -4.399 9.499 -5.872 1.00 0.00 C ATOM 208 CD2 TYR A 29 -4.409 9.316 -3.396 1.00 0.00 C ATOM 209 CE1 TYR A 29 -5.420 10.454 -5.820 1.00 0.00 C ATOM 210 CE2 TYR A 29 -5.427 10.275 -3.357 1.00 0.00 C ATOM 211 CZ TYR A 29 -5.934 10.813 -4.555 1.00 0.00 C ATOM 212 OH TYR A 29 -6.971 11.687 -4.511 1.00 0.00 O ATOM 0 H TYR A 29 -4.301 5.802 -4.436 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.406 7.276 -6.762 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -2.639 7.384 -3.864 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -1.858 8.363 -5.090 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.995 9.199 -6.828 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -4.021 8.882 -2.487 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -5.805 10.904 -6.723 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -5.824 10.603 -2.408 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.226 11.845 -3.578 1.00 0.00 H new ATOM 213 N THR A 30 -1.420 4.898 -5.704 1.00 0.00 N ATOM 214 CA THR A 30 -0.060 4.343 -5.885 1.00 0.00 C ATOM 215 C THR A 30 0.012 2.974 -6.575 1.00 0.00 C ATOM 216 O THR A 30 1.073 2.347 -6.606 1.00 0.00 O ATOM 217 CB THR A 30 0.675 4.296 -4.540 1.00 0.00 C ATOM 218 OG1 THR A 30 0.020 3.401 -3.643 1.00 0.00 O ATOM 219 CG2 THR A 30 0.787 5.704 -3.923 1.00 0.00 C ATOM 0 H THR A 30 -2.038 4.342 -5.113 1.00 0.00 H new ATOM 0 HA THR A 30 0.432 5.029 -6.574 1.00 0.00 H new ATOM 0 HB THR A 30 1.685 3.927 -4.717 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.684 3.881 -3.158 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.312 5.643 -2.970 1.00 0.00 H new ATOM 0 HG22 THR A 30 1.339 6.355 -4.600 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.211 6.111 -3.762 1.00 0.00 H new ATOM 220 N GLY A 31 -1.097 2.553 -7.176 1.00 0.00 N ATOM 221 CA GLY A 31 -1.214 1.257 -7.880 1.00 0.00 C ATOM 222 C GLY A 31 -0.929 0.069 -6.929 1.00 0.00 C ATOM 223 O GLY A 31 -0.364 -0.936 -7.349 1.00 0.00 O ATOM 0 H GLY A 31 -1.957 3.101 -7.194 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.216 1.158 -8.298 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -0.515 1.231 -8.716 1.00 0.00 H new ATOM 224 N CYS A 32 -1.441 0.187 -5.698 1.00 0.00 N ATOM 225 CA CYS A 32 -1.275 -0.888 -4.667 1.00 0.00 C ATOM 226 C CYS A 32 -2.688 -1.466 -4.511 1.00 0.00 C ATOM 227 O CYS A 32 -3.713 -0.842 -4.807 1.00 0.00 O ATOM 228 CB CYS A 32 -0.775 -0.337 -3.361 1.00 0.00 C ATOM 229 SG CYS A 32 0.887 0.402 -3.454 1.00 0.00 S ATOM 0 H CYS A 32 -1.970 0.998 -5.378 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.538 -1.634 -4.965 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.477 0.417 -3.004 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.764 -1.138 -2.621 1.00 0.00 H new ATOM 230 N ILE A 33 -2.682 -2.657 -3.960 1.00 0.00 N ATOM 231 CA ILE A 33 -3.904 -3.436 -3.717 1.00 0.00 C ATOM 232 C ILE A 33 -4.020 -3.791 -2.216 1.00 0.00 C ATOM 233 O ILE A 33 -3.266 -4.609 -1.684 1.00 0.00 O ATOM 234 CB ILE A 33 -4.034 -4.609 -4.675 1.00 0.00 C ATOM 235 CG1 ILE A 33 -2.884 -5.633 -4.521 1.00 0.00 C ATOM 236 CG2 ILE A 33 -4.107 -4.102 -6.143 1.00 0.00 C ATOM 237 CD1 ILE A 33 -3.000 -6.975 -5.310 1.00 0.00 C ATOM 0 H ILE A 33 -1.829 -3.129 -3.660 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.777 -2.824 -3.944 1.00 0.00 H new ATOM 0 HB ILE A 33 -4.960 -5.125 -4.421 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.957 -5.145 -4.823 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.788 -5.873 -3.462 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -4.200 -4.953 -6.818 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -4.973 -3.450 -6.260 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -3.200 -3.547 -6.382 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.125 -7.593 -5.107 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.900 -7.505 -4.997 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -3.056 -6.765 -6.378 1.00 0.00 H new ATOM 238 N ILE A 34 -4.852 -3.033 -1.489 1.00 0.00 N ATOM 239 CA ILE A 34 -5.236 -3.416 -0.112 1.00 0.00 C ATOM 240 C ILE A 34 -6.152 -4.654 -0.266 1.00 0.00 C ATOM 241 O ILE A 34 -7.312 -4.542 -0.622 1.00 0.00 O ATOM 242 CB ILE A 34 -6.004 -2.327 0.693 1.00 0.00 C ATOM 243 CG1 ILE A 34 -5.278 -1.005 0.962 1.00 0.00 C ATOM 244 CG2 ILE A 34 -6.566 -2.928 2.011 1.00 0.00 C ATOM 245 CD1 ILE A 34 -4.491 -0.683 2.267 1.00 0.00 C ATOM 0 H ILE A 34 -5.270 -2.163 -1.819 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.322 -3.591 0.456 1.00 0.00 H new ATOM 0 HB ILE A 34 -6.808 -2.030 0.020 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.571 -0.876 0.143 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.029 -0.222 0.861 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.101 -2.156 2.564 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -7.249 -3.745 1.776 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.744 -3.306 2.618 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.072 0.321 2.201 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.165 -0.740 3.122 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.684 -1.405 2.393 1.00 0.00 H new ATOM 246 N ILE A 35 -5.534 -5.822 -0.141 1.00 0.00 N ATOM 247 CA ILE A 35 -6.252 -7.119 -0.257 1.00 0.00 C ATOM 248 C ILE A 35 -6.237 -7.803 1.110 1.00 0.00 C ATOM 249 O ILE A 35 -5.168 -8.202 1.587 1.00 0.00 O ATOM 250 CB ILE A 35 -5.729 -7.964 -1.445 1.00 0.00 C ATOM 251 CG1 ILE A 35 -4.234 -8.174 -1.506 1.00 0.00 C ATOM 252 CG2 ILE A 35 -6.047 -7.331 -2.792 1.00 0.00 C ATOM 253 CD1 ILE A 35 -3.807 -9.522 -0.928 1.00 0.00 C ATOM 0 H ILE A 35 -4.535 -5.915 0.041 1.00 0.00 H new ATOM 0 HA ILE A 35 -7.300 -6.967 -0.516 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.238 -8.910 -1.263 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -3.903 -8.106 -2.542 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -3.736 -7.374 -0.959 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -5.659 -7.962 -3.591 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -7.127 -7.230 -2.901 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -5.583 -6.346 -2.850 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.724 -9.621 -0.997 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -4.111 -9.583 0.117 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -4.281 -10.326 -1.491 1.00 0.00 H new ATOM 254 N PRO A 36 -7.384 -7.733 1.816 1.00 0.00 N ATOM 255 CA PRO A 36 -7.515 -8.298 3.152 1.00 0.00 C ATOM 256 C PRO A 36 -7.372 -9.844 3.120 1.00 0.00 C ATOM 257 O PRO A 36 -7.312 -10.402 2.023 1.00 0.00 O ATOM 258 CB PRO A 36 -8.933 -7.885 3.625 1.00 0.00 C ATOM 259 CG PRO A 36 -9.697 -7.724 2.318 1.00 0.00 C ATOM 260 CD PRO A 36 -8.665 -7.161 1.344 1.00 0.00 C ATOM 0 HA PRO A 36 -6.737 -7.936 3.824 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -9.382 -8.645 4.264 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -8.913 -6.958 4.198 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -10.094 -8.677 1.969 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -10.545 -7.049 2.433 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.881 -7.457 0.317 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -8.648 -6.071 1.365 1.00 0.00 H new ATOM 261 N GLY A 37 -7.322 -10.560 4.253 1.00 0.00 N ATOM 262 CA GLY A 37 -6.975 -11.989 4.267 1.00 0.00 C ATOM 263 C GLY A 37 -5.717 -12.116 5.127 1.00 0.00 C ATOM 264 O GLY A 37 -5.649 -11.496 6.184 1.00 0.00 O ATOM 0 H GLY A 37 -7.518 -10.171 5.175 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.790 -12.583 4.680 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.794 -12.355 3.256 1.00 0.00 H new ATOM 265 N ALA A 38 -4.732 -12.850 4.611 1.00 0.00 N ATOM 266 CA ALA A 38 -3.497 -13.060 5.373 1.00 0.00 C ATOM 267 C ALA A 38 -2.179 -12.519 4.811 1.00 0.00 C ATOM 268 O ALA A 38 -1.349 -12.060 5.612 1.00 0.00 O ATOM 269 CB ALA A 38 -3.430 -14.552 5.738 1.00 0.00 C ATOM 0 H ALA A 38 -4.759 -13.299 3.695 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.581 -12.419 6.251 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.521 -14.747 6.307 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -4.299 -14.819 6.339 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.422 -15.150 4.826 1.00 0.00 H new ATOM 270 N THR A 39 -1.988 -12.492 3.477 1.00 0.00 N ATOM 271 CA THR A 39 -0.737 -11.970 2.883 1.00 0.00 C ATOM 272 C THR A 39 -0.924 -11.520 1.438 1.00 0.00 C ATOM 273 O THR A 39 -1.904 -11.834 0.755 1.00 0.00 O ATOM 274 CB THR A 39 0.394 -12.977 3.121 1.00 0.00 C ATOM 275 OG1 THR A 39 1.641 -12.289 3.192 1.00 0.00 O ATOM 276 CG2 THR A 39 0.586 -14.071 2.016 1.00 0.00 C ATOM 0 H THR A 39 -2.673 -12.820 2.796 1.00 0.00 H new ATOM 0 HA THR A 39 -0.441 -11.050 3.386 1.00 0.00 H new ATOM 0 HB THR A 39 0.099 -13.479 4.043 1.00 0.00 H new ATOM 0 HG1 THR A 39 2.362 -12.934 3.346 1.00 0.00 H new ATOM 0 HG21 THR A 39 1.413 -14.725 2.292 1.00 0.00 H new ATOM 0 HG22 THR A 39 -0.327 -14.659 1.924 1.00 0.00 H new ATOM 0 HG23 THR A 39 0.806 -13.591 1.063 1.00 0.00 H new ATOM 277 N CYS A 40 0.190 -10.957 0.990 1.00 0.00 N ATOM 278 CA CYS A 40 0.425 -10.350 -0.323 1.00 0.00 C ATOM 279 C CYS A 40 0.832 -11.396 -1.396 1.00 0.00 C ATOM 280 O CYS A 40 1.602 -12.307 -1.133 1.00 0.00 O ATOM 281 CB CYS A 40 1.416 -9.246 -0.180 1.00 0.00 C ATOM 282 SG CYS A 40 0.803 -7.819 0.768 1.00 0.00 S ATOM 0 H CYS A 40 1.022 -10.906 1.578 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.510 -9.927 -0.690 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.310 -9.635 0.307 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.714 -8.909 -1.173 1.00 0.00 H new ATOM 283 N PRO A 41 0.361 -11.149 -2.638 1.00 0.00 N ATOM 284 CA PRO A 41 0.786 -11.881 -3.846 1.00 0.00 C ATOM 285 C PRO A 41 2.291 -11.805 -4.014 1.00 0.00 C ATOM 286 O PRO A 41 2.905 -10.754 -3.770 1.00 0.00 O ATOM 287 CB PRO A 41 0.130 -11.100 -4.999 1.00 0.00 C ATOM 288 CG PRO A 41 -1.119 -10.483 -4.390 1.00 0.00 C ATOM 289 CD PRO A 41 -0.688 -10.174 -2.947 1.00 0.00 C ATOM 0 HA PRO A 41 0.508 -12.934 -3.805 1.00 0.00 H new ATOM 0 HB2 PRO A 41 0.800 -10.334 -5.389 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -0.120 -11.758 -5.831 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -1.423 -9.581 -4.922 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -1.964 -11.171 -4.420 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -0.315 -9.154 -2.858 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -1.527 -10.268 -2.258 1.00 0.00 H new ATOM 290 N GLY A 42 2.836 -12.831 -4.662 1.00 0.00 N ATOM 291 CA GLY A 42 4.264 -12.968 -5.013 1.00 0.00 C ATOM 292 C GLY A 42 4.834 -11.812 -5.865 1.00 0.00 C ATOM 293 O GLY A 42 6.039 -11.597 -5.883 1.00 0.00 O ATOM 0 H GLY A 42 2.280 -13.627 -4.974 1.00 0.00 H new ATOM 0 HA2 GLY A 42 4.844 -13.044 -4.093 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.403 -13.903 -5.555 1.00 0.00 H new ATOM 294 N ASP A 43 3.951 -11.092 -6.542 1.00 0.00 N ATOM 295 CA ASP A 43 4.310 -9.917 -7.370 1.00 0.00 C ATOM 296 C ASP A 43 3.971 -8.554 -6.743 1.00 0.00 C ATOM 297 O ASP A 43 4.139 -7.525 -7.391 1.00 0.00 O ATOM 298 CB ASP A 43 3.646 -10.044 -8.772 1.00 0.00 C ATOM 299 CG ASP A 43 2.124 -9.911 -8.768 1.00 0.00 C ATOM 300 OD1 ASP A 43 1.495 -10.407 -7.810 1.00 0.00 O ATOM 301 OD2 ASP A 43 1.596 -9.354 -9.755 1.00 0.00 O ATOM 0 H ASP A 43 2.952 -11.297 -6.541 1.00 0.00 H new ATOM 0 HA ASP A 43 5.397 -9.931 -7.450 1.00 0.00 H new ATOM 0 HB2 ASP A 43 4.063 -9.280 -9.428 1.00 0.00 H new ATOM 0 HB3 ASP A 43 3.912 -11.011 -9.200 1.00 0.00 H new ATOM 302 N TYR A 44 3.387 -8.583 -5.537 1.00 0.00 N ATOM 303 CA TYR A 44 2.984 -7.326 -4.834 1.00 0.00 C ATOM 304 C TYR A 44 3.485 -7.295 -3.377 1.00 0.00 C ATOM 305 O TYR A 44 3.044 -6.447 -2.607 1.00 0.00 O ATOM 306 CB TYR A 44 1.492 -7.086 -4.937 1.00 0.00 C ATOM 307 CG TYR A 44 0.944 -6.259 -6.080 1.00 0.00 C ATOM 308 CD1 TYR A 44 0.895 -6.894 -7.324 1.00 0.00 C ATOM 309 CD2 TYR A 44 0.306 -5.031 -5.828 1.00 0.00 C ATOM 310 CE1 TYR A 44 0.198 -6.288 -8.388 1.00 0.00 C ATOM 311 CE2 TYR A 44 -0.358 -4.390 -6.909 1.00 0.00 C ATOM 312 CZ TYR A 44 -0.393 -5.028 -8.172 1.00 0.00 C ATOM 313 OH TYR A 44 -1.000 -4.375 -9.194 1.00 0.00 O ATOM 0 H TYR A 44 3.180 -9.440 -5.024 1.00 0.00 H new ATOM 0 HA TYR A 44 3.473 -6.497 -5.345 1.00 0.00 H new ATOM 0 HB2 TYR A 44 1.007 -8.061 -4.979 1.00 0.00 H new ATOM 0 HB3 TYR A 44 1.173 -6.611 -4.009 1.00 0.00 H new ATOM 0 HD1 TYR A 44 1.389 -7.844 -7.469 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.320 -4.589 -4.843 1.00 0.00 H new ATOM 0 HE1 TYR A 44 0.119 -6.778 -9.347 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.830 -3.429 -6.769 1.00 0.00 H new ATOM 0 HH TYR A 44 -1.355 -3.521 -8.871 1.00 0.00 H new ATOM 314 N ALA A 45 4.488 -8.104 -3.027 1.00 0.00 N ATOM 315 CA ALA A 45 4.950 -8.122 -1.649 1.00 0.00 C ATOM 316 C ALA A 45 6.146 -7.254 -1.241 1.00 0.00 C ATOM 317 O ALA A 45 7.114 -7.643 -0.587 1.00 0.00 O ATOM 318 CB ALA A 45 5.121 -9.587 -1.138 1.00 0.00 C ATOM 0 H ALA A 45 4.979 -8.735 -3.661 1.00 0.00 H new ATOM 0 HA ALA A 45 4.133 -7.608 -1.143 1.00 0.00 H new ATOM 0 HB1 ALA A 45 5.467 -9.574 -0.105 1.00 0.00 H new ATOM 0 HB2 ALA A 45 4.164 -10.106 -1.193 1.00 0.00 H new ATOM 0 HB3 ALA A 45 5.851 -10.106 -1.759 1.00 0.00 H new ATOM 319 N ASN A 46 5.976 -6.008 -1.651 1.00 0.00 N ATOM 320 CA ASN A 46 6.950 -4.919 -1.527 1.00 0.00 C ATOM 321 C ASN A 46 6.445 -3.815 -0.563 1.00 0.00 C ATOM 322 O ASN A 46 5.209 -3.584 -0.557 1.00 0.00 O ATOM 323 CB ASN A 46 7.195 -4.335 -2.899 1.00 0.00 C ATOM 324 CG ASN A 46 7.686 -5.313 -3.966 1.00 0.00 C ATOM 325 OD1 ASN A 46 6.977 -6.134 -4.526 1.00 0.00 O ATOM 326 ND2 ASN A 46 8.957 -5.161 -4.253 1.00 0.00 N ATOM 327 OXT ASN A 46 7.309 -3.147 0.038 1.00 0.00 O ATOM 0 H ASN A 46 5.113 -5.706 -2.103 1.00 0.00 H new ATOM 0 HA ASN A 46 7.876 -5.317 -1.112 1.00 0.00 H new ATOM 0 HB2 ASN A 46 6.268 -3.881 -3.250 1.00 0.00 H new ATOM 0 HB3 ASN A 46 7.927 -3.533 -2.805 1.00 0.00 H new ATOM 0 HD21 ASN A 46 9.391 -5.742 -4.970 1.00 0.00 H new ATOM 0 HD22 ASN A 46 9.511 -4.462 -3.759 1.00 0.00 H new