USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 365 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 29 SER OG : rot 10:sc= 0.183 USER MOD Set 1.2: A 33 ASN : amide:sc= -3.05! C(o=-2.9!,f=-6!) USER MOD Single : A 1 ASP N :NH3+ -154:sc= 0.0626 (180deg=-0.316) USER MOD Single : A 5 THR OG1 : rot -167:sc= -0.427 USER MOD Single : A 6 ASN : amide:sc= -5.13 X(o=-5.1,f=-5.5!) USER MOD Single : A 11 THR OG1 : rot 113:sc= 0.673 USER MOD Single : A 12 LYS NZ :NH3+ -163:sc= 0.405 (180deg=0.261) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 69:sc= -0.592 USER MOD Single : A 18 SER OG : rot 87:sc= 1.25 USER MOD Single : A 22 THR OG1 : rot 102:sc= 0.396 USER MOD Single : A 35 LYS NZ :NH3+ -178:sc= 0.196 (180deg=0.195) USER MOD Single : A 40 ASN : amide:sc= -0.535 K(o=-0.54,f=-3!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 11.619 0.756 -14.517 1.00 0.00 N ATOM 2 CA ASP A 1 12.115 1.911 -13.714 1.00 0.00 C ATOM 3 C ASP A 1 10.939 2.802 -13.279 1.00 0.00 C ATOM 4 O ASP A 1 11.008 3.455 -12.256 1.00 0.00 O ATOM 5 CB ASP A 1 13.113 2.740 -14.559 1.00 0.00 C ATOM 6 CG ASP A 1 12.384 3.433 -15.726 1.00 0.00 C ATOM 7 OD1 ASP A 1 12.116 2.735 -16.691 1.00 0.00 O ATOM 8 OD2 ASP A 1 12.132 4.619 -15.585 1.00 0.00 O ATOM 0 H1 ASP A 1 12.287 -0.037 -14.435 1.00 0.00 H new ATOM 0 H2 ASP A 1 10.687 0.461 -14.162 1.00 0.00 H new ATOM 0 H3 ASP A 1 11.536 1.037 -15.515 1.00 0.00 H new ATOM 0 HA ASP A 1 12.618 1.533 -12.824 1.00 0.00 H new ATOM 0 HB2 ASP A 1 13.598 3.487 -13.931 1.00 0.00 H new ATOM 0 HB3 ASP A 1 13.898 2.091 -14.947 1.00 0.00 H new ATOM 15 N ARG A 2 9.898 2.795 -14.075 1.00 0.00 N ATOM 16 CA ARG A 2 8.681 3.617 -13.775 1.00 0.00 C ATOM 17 C ARG A 2 7.772 2.918 -12.740 1.00 0.00 C ATOM 18 O ARG A 2 6.579 3.151 -12.698 1.00 0.00 O ATOM 19 CB ARG A 2 7.904 3.849 -15.097 1.00 0.00 C ATOM 20 CG ARG A 2 8.805 4.510 -16.175 1.00 0.00 C ATOM 21 CD ARG A 2 9.182 5.957 -15.783 1.00 0.00 C ATOM 22 NE ARG A 2 7.934 6.780 -15.743 1.00 0.00 N ATOM 23 CZ ARG A 2 7.666 7.617 -16.709 1.00 0.00 C ATOM 24 NH1 ARG A 2 7.466 7.153 -17.913 1.00 0.00 N ATOM 25 NH2 ARG A 2 7.605 8.891 -16.439 1.00 0.00 N ATOM 0 H ARG A 2 9.838 2.247 -14.933 1.00 0.00 H new ATOM 0 HA ARG A 2 8.992 4.570 -13.347 1.00 0.00 H new ATOM 0 HB2 ARG A 2 7.526 2.897 -15.470 1.00 0.00 H new ATOM 0 HB3 ARG A 2 7.038 4.483 -14.906 1.00 0.00 H new ATOM 0 HG2 ARG A 2 9.711 3.919 -16.307 1.00 0.00 H new ATOM 0 HG3 ARG A 2 8.285 4.514 -17.133 1.00 0.00 H new ATOM 0 HD2 ARG A 2 9.675 5.970 -14.811 1.00 0.00 H new ATOM 0 HD3 ARG A 2 9.887 6.373 -16.503 1.00 0.00 H new ATOM 0 HE ARG A 2 7.289 6.687 -14.958 1.00 0.00 H new ATOM 0 HH11 ARG A 2 7.520 6.150 -18.088 1.00 0.00 H new ATOM 0 HH12 ARG A 2 7.256 7.794 -18.678 1.00 0.00 H new ATOM 0 HH21 ARG A 2 7.765 9.219 -15.486 1.00 0.00 H new ATOM 0 HH22 ARG A 2 7.397 9.560 -17.180 1.00 0.00 H new ATOM 39 N ILE A 3 8.377 2.081 -11.935 1.00 0.00 N ATOM 40 CA ILE A 3 7.654 1.322 -10.875 1.00 0.00 C ATOM 41 C ILE A 3 7.568 2.177 -9.591 1.00 0.00 C ATOM 42 O ILE A 3 7.878 1.731 -8.502 1.00 0.00 O ATOM 43 CB ILE A 3 8.447 -0.018 -10.680 1.00 0.00 C ATOM 44 CG1 ILE A 3 7.770 -0.982 -9.658 1.00 0.00 C ATOM 45 CG2 ILE A 3 9.912 0.274 -10.252 1.00 0.00 C ATOM 46 CD1 ILE A 3 6.322 -1.273 -10.082 1.00 0.00 C ATOM 0 H ILE A 3 9.378 1.888 -11.973 1.00 0.00 H new ATOM 0 HA ILE A 3 6.623 1.092 -11.144 1.00 0.00 H new ATOM 0 HB ILE A 3 8.443 -0.525 -11.645 1.00 0.00 H new ATOM 0 HG12 ILE A 3 8.333 -1.913 -9.597 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.783 -0.537 -8.663 1.00 0.00 H new ATOM 0 HG21 ILE A 3 10.447 -0.667 -10.121 1.00 0.00 H new ATOM 0 HG22 ILE A 3 10.405 0.868 -11.022 1.00 0.00 H new ATOM 0 HG23 ILE A 3 9.913 0.826 -9.312 1.00 0.00 H new ATOM 0 HD11 ILE A 3 5.860 -1.947 -9.361 1.00 0.00 H new ATOM 0 HD12 ILE A 3 5.759 -0.340 -10.119 1.00 0.00 H new ATOM 0 HD13 ILE A 3 6.318 -1.738 -11.068 1.00 0.00 H new ATOM 58 N CYS A 4 7.139 3.403 -9.765 1.00 0.00 N ATOM 59 CA CYS A 4 7.011 4.330 -8.601 1.00 0.00 C ATOM 60 C CYS A 4 5.678 4.159 -7.857 1.00 0.00 C ATOM 61 O CYS A 4 4.996 5.104 -7.505 1.00 0.00 O ATOM 62 CB CYS A 4 7.193 5.774 -9.132 1.00 0.00 C ATOM 63 SG CYS A 4 8.914 6.324 -9.077 1.00 0.00 S ATOM 0 H CYS A 4 6.872 3.801 -10.665 1.00 0.00 H new ATOM 0 HA CYS A 4 7.780 4.099 -7.863 1.00 0.00 H new ATOM 0 HB2 CYS A 4 6.831 5.828 -10.159 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.579 6.454 -8.542 1.00 0.00 H new ATOM 68 N THR A 5 5.368 2.907 -7.643 1.00 0.00 N ATOM 69 CA THR A 5 4.119 2.509 -6.932 1.00 0.00 C ATOM 70 C THR A 5 4.389 2.566 -5.425 1.00 0.00 C ATOM 71 O THR A 5 5.521 2.723 -5.007 1.00 0.00 O ATOM 72 CB THR A 5 3.726 1.071 -7.354 1.00 0.00 C ATOM 73 OG1 THR A 5 4.952 0.382 -7.569 1.00 0.00 O ATOM 74 CG2 THR A 5 3.050 1.079 -8.732 1.00 0.00 C ATOM 0 H THR A 5 5.947 2.122 -7.941 1.00 0.00 H new ATOM 0 HA THR A 5 3.300 3.182 -7.185 1.00 0.00 H new ATOM 0 HB THR A 5 3.071 0.635 -6.600 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.775 -0.463 -8.033 1.00 0.00 H new ATOM 0 HG21 THR A 5 2.781 0.060 -9.011 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.151 1.694 -8.693 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.737 1.489 -9.472 1.00 0.00 H new ATOM 82 N ASN A 6 3.342 2.441 -4.651 1.00 0.00 N ATOM 83 CA ASN A 6 3.498 2.485 -3.162 1.00 0.00 C ATOM 84 C ASN A 6 2.290 1.859 -2.460 1.00 0.00 C ATOM 85 O ASN A 6 1.174 1.985 -2.928 1.00 0.00 O ATOM 86 CB ASN A 6 3.677 3.965 -2.714 1.00 0.00 C ATOM 87 CG ASN A 6 2.752 4.941 -3.471 1.00 0.00 C ATOM 88 OD1 ASN A 6 2.711 4.990 -4.684 1.00 0.00 O ATOM 89 ND2 ASN A 6 1.992 5.746 -2.784 1.00 0.00 N ATOM 0 H ASN A 6 2.386 2.310 -4.983 1.00 0.00 H new ATOM 0 HA ASN A 6 4.378 1.906 -2.882 1.00 0.00 H new ATOM 0 HB2 ASN A 6 3.479 4.041 -1.645 1.00 0.00 H new ATOM 0 HB3 ASN A 6 4.714 4.263 -2.869 1.00 0.00 H new ATOM 0 HD21 ASN A 6 1.377 6.402 -3.266 1.00 0.00 H new ATOM 0 HD22 ASN A 6 2.012 5.720 -1.765 1.00 0.00 H new ATOM 96 N CYS A 7 2.564 1.211 -1.350 1.00 0.00 N ATOM 97 CA CYS A 7 1.501 0.535 -0.541 1.00 0.00 C ATOM 98 C CYS A 7 0.371 1.473 -0.123 1.00 0.00 C ATOM 99 O CYS A 7 -0.714 1.045 0.218 1.00 0.00 O ATOM 100 CB CYS A 7 2.147 -0.078 0.713 1.00 0.00 C ATOM 101 SG CYS A 7 1.042 -0.446 2.100 1.00 0.00 S ATOM 0 H CYS A 7 3.504 1.122 -0.964 1.00 0.00 H new ATOM 0 HA CYS A 7 1.053 -0.232 -1.172 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.646 -1.002 0.421 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.920 0.605 1.066 1.00 0.00 H new ATOM 106 N CYS A 8 0.669 2.740 -0.158 1.00 0.00 N ATOM 107 CA CYS A 8 -0.335 3.764 0.214 1.00 0.00 C ATOM 108 C CYS A 8 -1.362 3.864 -0.924 1.00 0.00 C ATOM 109 O CYS A 8 -2.512 3.498 -0.775 1.00 0.00 O ATOM 110 CB CYS A 8 0.418 5.063 0.412 1.00 0.00 C ATOM 111 SG CYS A 8 -0.491 6.614 0.223 1.00 0.00 S ATOM 0 H CYS A 8 1.579 3.111 -0.433 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.873 3.518 1.129 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.848 5.049 1.413 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.250 5.076 -0.292 1.00 0.00 H new ATOM 116 N ALA A 9 -0.871 4.362 -2.032 1.00 0.00 N ATOM 117 CA ALA A 9 -1.694 4.555 -3.266 1.00 0.00 C ATOM 118 C ALA A 9 -2.461 3.315 -3.782 1.00 0.00 C ATOM 119 O ALA A 9 -3.609 3.138 -3.427 1.00 0.00 O ATOM 120 CB ALA A 9 -0.751 5.090 -4.366 1.00 0.00 C ATOM 0 H ALA A 9 0.101 4.653 -2.134 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.488 5.253 -3.002 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.315 5.244 -5.286 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.316 6.036 -4.044 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.045 4.367 -4.546 1.00 0.00 H new ATOM 126 N GLY A 10 -1.817 2.498 -4.582 1.00 0.00 N ATOM 127 CA GLY A 10 -2.448 1.261 -5.166 1.00 0.00 C ATOM 128 C GLY A 10 -3.949 1.373 -5.468 1.00 0.00 C ATOM 129 O GLY A 10 -4.335 2.057 -6.393 1.00 0.00 O ATOM 0 H GLY A 10 -0.848 2.640 -4.866 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.926 1.007 -6.089 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.294 0.433 -4.474 1.00 0.00 H new ATOM 133 N THR A 11 -4.729 0.695 -4.658 1.00 0.00 N ATOM 134 CA THR A 11 -6.225 0.682 -4.804 1.00 0.00 C ATOM 135 C THR A 11 -6.825 -0.249 -3.754 1.00 0.00 C ATOM 136 O THR A 11 -6.494 -1.417 -3.727 1.00 0.00 O ATOM 137 CB THR A 11 -6.691 0.151 -6.214 1.00 0.00 C ATOM 138 OG1 THR A 11 -5.628 -0.637 -6.738 1.00 0.00 O ATOM 139 CG2 THR A 11 -6.918 1.287 -7.244 1.00 0.00 C ATOM 0 H THR A 11 -4.382 0.134 -3.880 1.00 0.00 H new ATOM 0 HA THR A 11 -6.562 1.712 -4.684 1.00 0.00 H new ATOM 0 HB THR A 11 -7.627 -0.388 -6.069 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.909 -1.575 -6.786 1.00 0.00 H new ATOM 0 HG21 THR A 11 -7.237 0.858 -8.194 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.688 1.965 -6.875 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.989 1.838 -7.389 1.00 0.00 H new ATOM 147 N LYS A 12 -7.690 0.287 -2.926 1.00 0.00 N ATOM 148 CA LYS A 12 -8.340 -0.536 -1.862 1.00 0.00 C ATOM 149 C LYS A 12 -9.050 -1.737 -2.494 1.00 0.00 C ATOM 150 O LYS A 12 -10.105 -1.615 -3.085 1.00 0.00 O ATOM 151 CB LYS A 12 -9.337 0.349 -1.094 1.00 0.00 C ATOM 152 CG LYS A 12 -9.780 -0.339 0.231 1.00 0.00 C ATOM 153 CD LYS A 12 -11.270 -0.769 0.156 1.00 0.00 C ATOM 154 CE LYS A 12 -11.407 -2.272 -0.164 1.00 0.00 C ATOM 155 NZ LYS A 12 -12.344 -2.450 -1.309 1.00 0.00 N ATOM 0 H LYS A 12 -7.974 1.266 -2.944 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.590 -0.915 -1.168 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -8.879 1.313 -0.873 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -10.210 0.546 -1.716 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -9.154 -1.211 0.420 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.636 0.345 1.067 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -11.761 -0.551 1.104 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.781 -0.185 -0.609 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.432 -2.694 -0.409 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -11.776 -2.809 0.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -12.663 -3.439 -1.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.166 -1.825 -1.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.857 -2.210 -2.196 1.00 0.00 H new ATOM 169 N GLY A 13 -8.416 -2.869 -2.330 1.00 0.00 N ATOM 170 CA GLY A 13 -8.946 -4.150 -2.878 1.00 0.00 C ATOM 171 C GLY A 13 -7.799 -4.994 -3.446 1.00 0.00 C ATOM 172 O GLY A 13 -7.871 -6.208 -3.431 1.00 0.00 O ATOM 0 H GLY A 13 -7.533 -2.959 -1.827 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.462 -4.704 -2.094 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.679 -3.945 -3.659 1.00 0.00 H new ATOM 176 N CYS A 14 -6.772 -4.331 -3.928 1.00 0.00 N ATOM 177 CA CYS A 14 -5.595 -5.051 -4.508 1.00 0.00 C ATOM 178 C CYS A 14 -4.511 -5.170 -3.434 1.00 0.00 C ATOM 179 O CYS A 14 -4.107 -4.176 -2.862 1.00 0.00 O ATOM 180 CB CYS A 14 -5.065 -4.258 -5.708 1.00 0.00 C ATOM 181 SG CYS A 14 -6.213 -3.868 -7.052 1.00 0.00 S ATOM 0 H CYS A 14 -6.700 -3.314 -3.944 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.885 -6.048 -4.840 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.660 -3.318 -5.333 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.232 -4.817 -6.134 1.00 0.00 H new ATOM 186 N LYS A 15 -4.067 -6.376 -3.186 1.00 0.00 N ATOM 187 CA LYS A 15 -3.010 -6.569 -2.152 1.00 0.00 C ATOM 188 C LYS A 15 -1.625 -6.294 -2.748 1.00 0.00 C ATOM 189 O LYS A 15 -1.162 -7.012 -3.616 1.00 0.00 O ATOM 190 CB LYS A 15 -3.096 -8.019 -1.610 1.00 0.00 C ATOM 191 CG LYS A 15 -2.863 -9.072 -2.721 1.00 0.00 C ATOM 192 CD LYS A 15 -3.864 -10.237 -2.583 1.00 0.00 C ATOM 193 CE LYS A 15 -3.504 -11.091 -1.353 1.00 0.00 C ATOM 194 NZ LYS A 15 -4.412 -12.268 -1.269 1.00 0.00 N ATOM 0 H LYS A 15 -4.387 -7.226 -3.650 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.166 -5.868 -1.332 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.356 -8.155 -0.821 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.075 -8.179 -1.159 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.972 -8.606 -3.700 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.843 -9.452 -2.661 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.877 -9.848 -2.483 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.846 -10.852 -3.482 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.468 -11.424 -1.421 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.587 -10.491 -0.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.163 -12.840 -0.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.396 -11.942 -1.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.312 -12.846 -2.128 1.00 0.00 H new ATOM 208 N TYR A 16 -1.006 -5.248 -2.259 1.00 0.00 N ATOM 209 CA TYR A 16 0.356 -4.861 -2.747 1.00 0.00 C ATOM 210 C TYR A 16 1.291 -6.053 -2.578 1.00 0.00 C ATOM 211 O TYR A 16 1.330 -6.644 -1.519 1.00 0.00 O ATOM 212 CB TYR A 16 0.913 -3.713 -1.930 1.00 0.00 C ATOM 213 CG TYR A 16 0.021 -2.484 -2.043 1.00 0.00 C ATOM 214 CD1 TYR A 16 -1.004 -2.298 -1.146 1.00 0.00 C ATOM 215 CD2 TYR A 16 0.238 -1.540 -3.023 1.00 0.00 C ATOM 216 CE1 TYR A 16 -1.799 -1.185 -1.223 1.00 0.00 C ATOM 217 CE2 TYR A 16 -0.566 -0.424 -3.095 1.00 0.00 C ATOM 218 CZ TYR A 16 -1.593 -0.241 -2.187 1.00 0.00 C ATOM 219 OH TYR A 16 -2.426 0.858 -2.207 1.00 0.00 O ATOM 0 H TYR A 16 -1.389 -4.639 -1.536 1.00 0.00 H new ATOM 0 HA TYR A 16 0.279 -4.558 -3.791 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.997 -4.012 -0.885 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.919 -3.471 -2.274 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.184 -3.034 -0.376 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.039 -1.675 -3.735 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.600 -1.053 -0.511 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.393 0.313 -3.865 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.247 1.419 -1.423 1.00 0.00 H new ATOM 229 N PHE A 17 2.015 -6.367 -3.614 1.00 0.00 N ATOM 230 CA PHE A 17 2.954 -7.514 -3.558 1.00 0.00 C ATOM 231 C PHE A 17 4.199 -7.254 -4.415 1.00 0.00 C ATOM 232 O PHE A 17 4.184 -6.487 -5.362 1.00 0.00 O ATOM 233 CB PHE A 17 2.097 -8.710 -4.001 1.00 0.00 C ATOM 234 CG PHE A 17 2.867 -9.874 -4.610 1.00 0.00 C ATOM 235 CD1 PHE A 17 3.432 -9.767 -5.863 1.00 0.00 C ATOM 236 CD2 PHE A 17 2.985 -11.054 -3.908 1.00 0.00 C ATOM 237 CE1 PHE A 17 4.104 -10.831 -6.406 1.00 0.00 C ATOM 238 CE2 PHE A 17 3.657 -12.121 -4.446 1.00 0.00 C ATOM 239 CZ PHE A 17 4.218 -12.008 -5.702 1.00 0.00 C ATOM 0 H PHE A 17 1.994 -5.871 -4.505 1.00 0.00 H new ATOM 0 HA PHE A 17 3.377 -7.698 -2.570 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.540 -9.076 -3.138 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.364 -8.361 -4.728 1.00 0.00 H new ATOM 0 HD1 PHE A 17 3.345 -8.844 -6.417 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.544 -11.139 -2.926 1.00 0.00 H new ATOM 0 HE1 PHE A 17 4.545 -10.746 -7.388 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.747 -13.043 -3.891 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.747 -12.845 -6.133 1.00 0.00 H new ATOM 249 N SER A 18 5.239 -7.945 -4.018 1.00 0.00 N ATOM 250 CA SER A 18 6.569 -7.851 -4.692 1.00 0.00 C ATOM 251 C SER A 18 6.915 -9.110 -5.512 1.00 0.00 C ATOM 252 O SER A 18 6.788 -10.235 -5.064 1.00 0.00 O ATOM 253 CB SER A 18 7.629 -7.604 -3.601 1.00 0.00 C ATOM 254 OG SER A 18 8.878 -7.714 -4.267 1.00 0.00 O ATOM 0 H SER A 18 5.218 -8.591 -3.229 1.00 0.00 H new ATOM 0 HA SER A 18 6.544 -7.030 -5.408 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.508 -6.619 -3.150 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.545 -8.335 -2.797 1.00 0.00 H new ATOM 0 HG SER A 18 9.122 -6.845 -4.649 1.00 0.00 H new ATOM 260 N ASP A 19 7.367 -8.794 -6.697 1.00 0.00 N ATOM 261 CA ASP A 19 7.797 -9.749 -7.771 1.00 0.00 C ATOM 262 C ASP A 19 8.569 -11.008 -7.351 1.00 0.00 C ATOM 263 O ASP A 19 8.445 -12.025 -8.008 1.00 0.00 O ATOM 264 CB ASP A 19 8.667 -8.965 -8.782 1.00 0.00 C ATOM 265 CG ASP A 19 9.591 -7.992 -8.010 1.00 0.00 C ATOM 266 OD1 ASP A 19 10.558 -8.492 -7.458 1.00 0.00 O ATOM 267 OD2 ASP A 19 9.279 -6.812 -8.011 1.00 0.00 O ATOM 0 H ASP A 19 7.463 -7.821 -6.988 1.00 0.00 H new ATOM 0 HA ASP A 19 6.862 -10.137 -8.175 1.00 0.00 H new ATOM 0 HB2 ASP A 19 9.263 -9.655 -9.379 1.00 0.00 H new ATOM 0 HB3 ASP A 19 8.032 -8.411 -9.474 1.00 0.00 H new ATOM 272 N ASP A 20 9.333 -10.926 -6.292 1.00 0.00 N ATOM 273 CA ASP A 20 10.113 -12.129 -5.845 1.00 0.00 C ATOM 274 C ASP A 20 9.207 -13.326 -5.523 1.00 0.00 C ATOM 275 O ASP A 20 9.623 -14.461 -5.646 1.00 0.00 O ATOM 276 CB ASP A 20 10.934 -11.767 -4.595 1.00 0.00 C ATOM 277 CG ASP A 20 9.977 -11.514 -3.421 1.00 0.00 C ATOM 278 OD1 ASP A 20 9.489 -10.401 -3.379 1.00 0.00 O ATOM 279 OD2 ASP A 20 9.784 -12.435 -2.649 1.00 0.00 O ATOM 0 H ASP A 20 9.453 -10.090 -5.720 1.00 0.00 H new ATOM 0 HA ASP A 20 10.767 -12.420 -6.667 1.00 0.00 H new ATOM 0 HB2 ASP A 20 11.623 -12.575 -4.351 1.00 0.00 H new ATOM 0 HB3 ASP A 20 11.538 -10.880 -4.786 1.00 0.00 H new ATOM 284 N GLY A 21 7.997 -13.022 -5.121 1.00 0.00 N ATOM 285 CA GLY A 21 7.008 -14.082 -4.769 1.00 0.00 C ATOM 286 C GLY A 21 6.555 -13.879 -3.327 1.00 0.00 C ATOM 287 O GLY A 21 6.346 -14.846 -2.620 1.00 0.00 O ATOM 0 H GLY A 21 7.650 -12.068 -5.021 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.152 -14.037 -5.442 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.455 -15.069 -4.888 1.00 0.00 H new ATOM 291 N THR A 22 6.415 -12.635 -2.931 1.00 0.00 N ATOM 292 CA THR A 22 5.977 -12.344 -1.529 1.00 0.00 C ATOM 293 C THR A 22 5.071 -11.110 -1.427 1.00 0.00 C ATOM 294 O THR A 22 5.264 -10.122 -2.106 1.00 0.00 O ATOM 295 CB THR A 22 7.237 -12.142 -0.683 1.00 0.00 C ATOM 296 OG1 THR A 22 7.879 -13.409 -0.667 1.00 0.00 O ATOM 297 CG2 THR A 22 6.928 -11.850 0.796 1.00 0.00 C ATOM 0 H THR A 22 6.584 -11.815 -3.514 1.00 0.00 H new ATOM 0 HA THR A 22 5.383 -13.184 -1.170 1.00 0.00 H new ATOM 0 HB THR A 22 7.806 -11.312 -1.101 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.634 -13.401 -1.292 1.00 0.00 H new ATOM 0 HG21 THR A 22 7.861 -11.716 1.343 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.331 -10.941 0.870 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.373 -12.685 1.224 1.00 0.00 H new ATOM 305 N PHE A 23 4.098 -11.217 -0.559 1.00 0.00 N ATOM 306 CA PHE A 23 3.119 -10.113 -0.317 1.00 0.00 C ATOM 307 C PHE A 23 3.861 -8.969 0.396 1.00 0.00 C ATOM 308 O PHE A 23 4.826 -9.204 1.097 1.00 0.00 O ATOM 309 CB PHE A 23 1.992 -10.738 0.522 1.00 0.00 C ATOM 310 CG PHE A 23 1.122 -9.719 1.298 1.00 0.00 C ATOM 311 CD1 PHE A 23 1.587 -9.129 2.462 1.00 0.00 C ATOM 312 CD2 PHE A 23 -0.146 -9.391 0.846 1.00 0.00 C ATOM 313 CE1 PHE A 23 0.801 -8.232 3.159 1.00 0.00 C ATOM 314 CE2 PHE A 23 -0.929 -8.494 1.546 1.00 0.00 C ATOM 315 CZ PHE A 23 -0.459 -7.913 2.703 1.00 0.00 C ATOM 0 H PHE A 23 3.937 -12.049 0.009 1.00 0.00 H new ATOM 0 HA PHE A 23 2.688 -9.684 -1.222 1.00 0.00 H new ATOM 0 HB2 PHE A 23 1.347 -11.319 -0.137 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.432 -11.436 1.234 1.00 0.00 H new ATOM 0 HD1 PHE A 23 2.573 -9.373 2.828 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -0.525 -9.840 -0.060 1.00 0.00 H new ATOM 0 HE1 PHE A 23 1.176 -7.779 4.065 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -1.916 -8.247 1.184 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.074 -7.213 3.249 1.00 0.00 H new ATOM 325 N VAL A 24 3.384 -7.768 0.192 1.00 0.00 N ATOM 326 CA VAL A 24 4.008 -6.559 0.816 1.00 0.00 C ATOM 327 C VAL A 24 3.005 -5.851 1.741 1.00 0.00 C ATOM 328 O VAL A 24 3.341 -5.511 2.859 1.00 0.00 O ATOM 329 CB VAL A 24 4.478 -5.644 -0.350 1.00 0.00 C ATOM 330 CG1 VAL A 24 5.061 -4.319 0.178 1.00 0.00 C ATOM 331 CG2 VAL A 24 5.585 -6.383 -1.141 1.00 0.00 C ATOM 0 H VAL A 24 2.572 -7.569 -0.392 1.00 0.00 H new ATOM 0 HA VAL A 24 4.859 -6.827 1.443 1.00 0.00 H new ATOM 0 HB VAL A 24 3.619 -5.420 -0.982 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.380 -3.702 -0.662 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.299 -3.788 0.749 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.916 -4.528 0.820 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.926 -5.754 -1.963 1.00 0.00 H new ATOM 0 HG22 VAL A 24 6.423 -6.600 -0.478 1.00 0.00 H new ATOM 0 HG23 VAL A 24 5.187 -7.316 -1.539 1.00 0.00 H new ATOM 341 N CYS A 25 1.807 -5.650 1.249 1.00 0.00 N ATOM 342 CA CYS A 25 0.737 -4.969 2.053 1.00 0.00 C ATOM 343 C CYS A 25 -0.627 -5.101 1.362 1.00 0.00 C ATOM 344 O CYS A 25 -0.727 -5.749 0.338 1.00 0.00 O ATOM 345 CB CYS A 25 1.117 -3.477 2.241 1.00 0.00 C ATOM 346 SG CYS A 25 0.083 -2.147 1.581 1.00 0.00 S ATOM 0 H CYS A 25 1.519 -5.932 0.312 1.00 0.00 H new ATOM 0 HA CYS A 25 0.659 -5.446 3.030 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.207 -3.306 3.314 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.111 -3.347 1.813 1.00 0.00 H new ATOM 351 N GLU A 26 -1.635 -4.490 1.937 1.00 0.00 N ATOM 352 CA GLU A 26 -3.019 -4.556 1.354 1.00 0.00 C ATOM 353 C GLU A 26 -3.539 -3.243 0.780 1.00 0.00 C ATOM 354 O GLU A 26 -3.218 -2.183 1.280 1.00 0.00 O ATOM 355 CB GLU A 26 -4.017 -4.998 2.424 1.00 0.00 C ATOM 356 CG GLU A 26 -4.312 -6.520 2.330 1.00 0.00 C ATOM 357 CD GLU A 26 -5.185 -6.910 1.098 1.00 0.00 C ATOM 358 OE1 GLU A 26 -5.343 -6.104 0.193 1.00 0.00 O ATOM 359 OE2 GLU A 26 -5.657 -8.035 1.137 1.00 0.00 O ATOM 0 H GLU A 26 -1.560 -3.942 2.794 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.934 -5.267 0.533 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.621 -4.763 3.412 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.945 -4.438 2.311 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -3.368 -7.063 2.283 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.819 -6.841 3.240 1.00 0.00 H new ATOM 366 N GLY A 27 -4.339 -3.392 -0.250 1.00 0.00 N ATOM 367 CA GLY A 27 -4.966 -2.240 -0.959 1.00 0.00 C ATOM 368 C GLY A 27 -5.614 -1.311 0.063 1.00 0.00 C ATOM 369 O GLY A 27 -6.567 -1.691 0.718 1.00 0.00 O ATOM 0 H GLY A 27 -4.589 -4.301 -0.639 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.214 -1.699 -1.534 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -5.713 -2.597 -1.668 1.00 0.00 H new ATOM 373 N GLU A 28 -5.064 -0.130 0.166 1.00 0.00 N ATOM 374 CA GLU A 28 -5.591 0.890 1.128 1.00 0.00 C ATOM 375 C GLU A 28 -6.342 2.106 0.538 1.00 0.00 C ATOM 376 O GLU A 28 -7.307 2.549 1.133 1.00 0.00 O ATOM 377 CB GLU A 28 -4.401 1.410 1.982 1.00 0.00 C ATOM 378 CG GLU A 28 -4.576 0.977 3.460 1.00 0.00 C ATOM 379 CD GLU A 28 -3.967 2.037 4.400 1.00 0.00 C ATOM 380 OE1 GLU A 28 -4.706 2.939 4.764 1.00 0.00 O ATOM 381 OE2 GLU A 28 -2.794 1.886 4.704 1.00 0.00 O ATOM 0 H GLU A 28 -4.261 0.178 -0.382 1.00 0.00 H new ATOM 0 HA GLU A 28 -6.352 0.360 1.700 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -3.463 1.018 1.589 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -4.345 2.497 1.918 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.634 0.845 3.685 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -4.093 0.014 3.624 1.00 0.00 H new ATOM 388 N SER A 29 -5.929 2.636 -0.591 1.00 0.00 N ATOM 389 CA SER A 29 -6.672 3.826 -1.134 1.00 0.00 C ATOM 390 C SER A 29 -8.004 3.545 -1.840 1.00 0.00 C ATOM 391 O SER A 29 -8.045 3.229 -3.014 1.00 0.00 O ATOM 392 CB SER A 29 -5.760 4.593 -2.115 1.00 0.00 C ATOM 393 OG SER A 29 -6.293 5.914 -2.152 1.00 0.00 O ATOM 0 H SER A 29 -5.137 2.312 -1.146 1.00 0.00 H new ATOM 0 HA SER A 29 -6.933 4.402 -0.246 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.725 4.594 -1.774 1.00 0.00 H new ATOM 0 HB3 SER A 29 -5.769 4.135 -3.104 1.00 0.00 H new ATOM 0 HG SER A 29 -6.968 6.014 -1.449 1.00 0.00 H new ATOM 399 N ASP A 30 -9.065 3.669 -1.084 1.00 0.00 N ATOM 400 CA ASP A 30 -10.430 3.436 -1.647 1.00 0.00 C ATOM 401 C ASP A 30 -10.804 4.796 -2.253 1.00 0.00 C ATOM 402 O ASP A 30 -10.789 5.756 -1.511 1.00 0.00 O ATOM 403 CB ASP A 30 -11.422 3.074 -0.528 1.00 0.00 C ATOM 404 CG ASP A 30 -12.808 2.818 -1.161 1.00 0.00 C ATOM 405 OD1 ASP A 30 -13.546 3.785 -1.282 1.00 0.00 O ATOM 406 OD2 ASP A 30 -13.052 1.669 -1.492 1.00 0.00 O ATOM 0 H ASP A 30 -9.045 3.923 -0.096 1.00 0.00 H new ATOM 0 HA ASP A 30 -10.455 2.618 -2.367 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -11.081 2.188 0.007 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -11.482 3.883 0.200 1.00 0.00 H new ATOM 411 N PRO A 31 -11.122 4.867 -3.531 1.00 0.00 N ATOM 412 CA PRO A 31 -11.226 6.168 -4.257 1.00 0.00 C ATOM 413 C PRO A 31 -12.221 7.123 -3.571 1.00 0.00 C ATOM 414 O PRO A 31 -13.385 7.175 -3.916 1.00 0.00 O ATOM 415 CB PRO A 31 -11.639 5.802 -5.699 1.00 0.00 C ATOM 416 CG PRO A 31 -11.874 4.264 -5.734 1.00 0.00 C ATOM 417 CD PRO A 31 -11.417 3.683 -4.383 1.00 0.00 C ATOM 0 HA PRO A 31 -10.283 6.714 -4.254 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -12.544 6.336 -5.987 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -10.861 6.089 -6.407 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -12.927 4.043 -5.907 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -11.314 3.811 -6.553 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -12.194 3.061 -3.938 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -10.535 3.054 -4.503 1.00 0.00 H new ATOM 425 N ARG A 32 -11.691 7.841 -2.610 1.00 0.00 N ATOM 426 CA ARG A 32 -12.455 8.837 -1.793 1.00 0.00 C ATOM 427 C ARG A 32 -11.578 9.278 -0.607 1.00 0.00 C ATOM 428 O ARG A 32 -11.629 10.420 -0.193 1.00 0.00 O ATOM 429 CB ARG A 32 -13.758 8.205 -1.227 1.00 0.00 C ATOM 430 CG ARG A 32 -14.980 8.864 -1.888 1.00 0.00 C ATOM 431 CD ARG A 32 -16.256 8.096 -1.492 1.00 0.00 C ATOM 432 NE ARG A 32 -16.244 6.775 -2.192 1.00 0.00 N ATOM 433 CZ ARG A 32 -16.927 6.621 -3.293 1.00 0.00 C ATOM 434 NH1 ARG A 32 -18.203 6.358 -3.224 1.00 0.00 N ATOM 435 NH2 ARG A 32 -16.292 6.741 -4.425 1.00 0.00 N ATOM 0 H ARG A 32 -10.708 7.772 -2.347 1.00 0.00 H new ATOM 0 HA ARG A 32 -12.716 9.684 -2.428 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -13.765 7.131 -1.415 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -13.800 8.340 -0.146 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -15.058 9.905 -1.576 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -14.865 8.864 -2.972 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -16.294 7.953 -0.412 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -17.143 8.665 -1.770 1.00 0.00 H new ATOM 0 HE ARG A 32 -15.704 5.998 -1.811 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -18.658 6.275 -2.315 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -18.746 6.236 -4.079 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -15.293 6.949 -4.430 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -16.794 6.627 -5.306 1.00 0.00 H new ATOM 449 N ASN A 33 -10.800 8.349 -0.102 1.00 0.00 N ATOM 450 CA ASN A 33 -9.901 8.637 1.054 1.00 0.00 C ATOM 451 C ASN A 33 -8.522 9.180 0.614 1.00 0.00 C ATOM 452 O ASN A 33 -8.078 8.880 -0.478 1.00 0.00 O ATOM 453 CB ASN A 33 -9.745 7.326 1.877 1.00 0.00 C ATOM 454 CG ASN A 33 -9.037 6.168 1.141 1.00 0.00 C ATOM 455 OD1 ASN A 33 -8.457 6.298 0.080 1.00 0.00 O ATOM 456 ND2 ASN A 33 -9.074 4.995 1.712 1.00 0.00 N ATOM 0 H ASN A 33 -10.752 7.391 -0.449 1.00 0.00 H new ATOM 0 HA ASN A 33 -10.349 9.423 1.663 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.189 7.551 2.787 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -10.735 6.989 2.184 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -8.619 4.197 1.268 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -9.558 4.876 2.602 1.00 0.00 H new ATOM 463 N PRO A 34 -7.887 9.965 1.461 1.00 0.00 N ATOM 464 CA PRO A 34 -6.523 10.504 1.210 1.00 0.00 C ATOM 465 C PRO A 34 -5.409 9.479 1.502 1.00 0.00 C ATOM 466 O PRO A 34 -4.393 9.807 2.085 1.00 0.00 O ATOM 467 CB PRO A 34 -6.435 11.749 2.099 1.00 0.00 C ATOM 468 CG PRO A 34 -7.447 11.503 3.256 1.00 0.00 C ATOM 469 CD PRO A 34 -8.444 10.429 2.763 1.00 0.00 C ATOM 0 HA PRO A 34 -6.370 10.745 0.158 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -5.424 11.887 2.484 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -6.689 12.650 1.540 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -6.931 11.166 4.155 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -7.969 12.424 3.514 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -8.525 9.607 3.475 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -9.444 10.844 2.640 1.00 0.00 H new ATOM 477 N LYS A 35 -5.634 8.261 1.083 1.00 0.00 N ATOM 478 CA LYS A 35 -4.626 7.176 1.305 1.00 0.00 C ATOM 479 C LYS A 35 -3.784 7.030 0.032 1.00 0.00 C ATOM 480 O LYS A 35 -3.413 5.947 -0.372 1.00 0.00 O ATOM 481 CB LYS A 35 -5.388 5.864 1.638 1.00 0.00 C ATOM 482 CG LYS A 35 -5.452 5.654 3.162 1.00 0.00 C ATOM 483 CD LYS A 35 -6.605 6.470 3.783 1.00 0.00 C ATOM 484 CE LYS A 35 -6.392 6.582 5.304 1.00 0.00 C ATOM 485 NZ LYS A 35 -6.529 5.246 5.957 1.00 0.00 N ATOM 0 H LYS A 35 -6.479 7.967 0.593 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.959 7.410 2.135 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.397 5.907 1.228 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.889 5.017 1.168 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.591 4.595 3.382 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.506 5.952 3.614 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.644 7.463 3.336 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -7.560 5.988 3.573 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -5.403 6.992 5.508 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -7.118 7.275 5.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -6.415 5.349 6.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.470 4.853 5.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -5.798 4.604 5.591 1.00 0.00 H new ATOM 499 N ALA A 36 -3.507 8.164 -0.557 1.00 0.00 N ATOM 500 CA ALA A 36 -2.698 8.223 -1.812 1.00 0.00 C ATOM 501 C ALA A 36 -1.422 9.030 -1.553 1.00 0.00 C ATOM 502 O ALA A 36 -1.474 10.104 -0.984 1.00 0.00 O ATOM 503 CB ALA A 36 -3.540 8.888 -2.906 1.00 0.00 C ATOM 0 H ALA A 36 -3.815 9.073 -0.213 1.00 0.00 H new ATOM 0 HA ALA A 36 -2.417 7.220 -2.133 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -2.963 8.939 -3.829 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -4.444 8.303 -3.075 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -3.813 9.896 -2.593 1.00 0.00 H new ATOM 509 N CYS A 37 -0.315 8.477 -1.982 1.00 0.00 N ATOM 510 CA CYS A 37 1.010 9.144 -1.802 1.00 0.00 C ATOM 511 C CYS A 37 1.810 8.994 -3.119 1.00 0.00 C ATOM 512 O CYS A 37 2.795 8.284 -3.164 1.00 0.00 O ATOM 513 CB CYS A 37 1.734 8.463 -0.611 1.00 0.00 C ATOM 514 SG CYS A 37 0.792 8.030 0.874 1.00 0.00 S ATOM 0 H CYS A 37 -0.274 7.576 -2.458 1.00 0.00 H new ATOM 0 HA CYS A 37 0.905 10.206 -1.582 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.191 7.548 -0.987 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.546 9.121 -0.303 1.00 0.00 H new ATOM 519 N PRO A 38 1.373 9.668 -4.167 1.00 0.00 N ATOM 520 CA PRO A 38 1.975 9.508 -5.522 1.00 0.00 C ATOM 521 C PRO A 38 3.484 9.800 -5.529 1.00 0.00 C ATOM 522 O PRO A 38 4.198 9.358 -6.409 1.00 0.00 O ATOM 523 CB PRO A 38 1.198 10.461 -6.443 1.00 0.00 C ATOM 524 CG PRO A 38 0.148 11.202 -5.566 1.00 0.00 C ATOM 525 CD PRO A 38 0.255 10.652 -4.130 1.00 0.00 C ATOM 0 HA PRO A 38 1.894 8.476 -5.864 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.874 11.173 -6.917 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.707 9.907 -7.243 1.00 0.00 H new ATOM 0 HG2 PRO A 38 0.332 12.276 -5.577 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -0.856 11.046 -5.960 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.458 11.451 -3.417 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.676 10.178 -3.820 1.00 0.00 H new ATOM 533 N ARG A 39 3.915 10.538 -4.536 1.00 0.00 N ATOM 534 CA ARG A 39 5.358 10.905 -4.410 1.00 0.00 C ATOM 535 C ARG A 39 6.175 9.789 -3.729 1.00 0.00 C ATOM 536 O ARG A 39 7.256 10.038 -3.225 1.00 0.00 O ATOM 537 CB ARG A 39 5.443 12.222 -3.593 1.00 0.00 C ATOM 538 CG ARG A 39 6.519 13.161 -4.193 1.00 0.00 C ATOM 539 CD ARG A 39 5.944 13.935 -5.397 1.00 0.00 C ATOM 540 NE ARG A 39 4.898 14.876 -4.896 1.00 0.00 N ATOM 541 CZ ARG A 39 4.061 15.421 -5.736 1.00 0.00 C ATOM 542 NH1 ARG A 39 3.045 14.719 -6.158 1.00 0.00 N ATOM 543 NH2 ARG A 39 4.271 16.649 -6.122 1.00 0.00 N ATOM 0 H ARG A 39 3.318 10.907 -3.796 1.00 0.00 H new ATOM 0 HA ARG A 39 5.786 11.041 -5.403 1.00 0.00 H new ATOM 0 HB2 ARG A 39 4.474 12.721 -3.594 1.00 0.00 H new ATOM 0 HB3 ARG A 39 5.685 11.998 -2.554 1.00 0.00 H new ATOM 0 HG2 ARG A 39 6.864 13.862 -3.433 1.00 0.00 H new ATOM 0 HG3 ARG A 39 7.385 12.579 -4.507 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.735 14.484 -5.908 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.516 13.244 -6.123 1.00 0.00 H new ATOM 0 HE ARG A 39 4.838 15.092 -3.901 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.916 13.761 -5.831 1.00 0.00 H new ATOM 0 HH12 ARG A 39 2.380 15.128 -6.815 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.077 17.164 -5.768 1.00 0.00 H new ATOM 0 HH22 ARG A 39 3.629 17.094 -6.778 1.00 0.00 H new ATOM 557 N ASN A 40 5.634 8.595 -3.739 1.00 0.00 N ATOM 558 CA ASN A 40 6.321 7.423 -3.112 1.00 0.00 C ATOM 559 C ASN A 40 6.600 6.355 -4.175 1.00 0.00 C ATOM 560 O ASN A 40 5.690 5.821 -4.780 1.00 0.00 O ATOM 561 CB ASN A 40 5.414 6.863 -2.005 1.00 0.00 C ATOM 562 CG ASN A 40 5.250 7.909 -0.895 1.00 0.00 C ATOM 563 OD1 ASN A 40 4.798 9.014 -1.120 1.00 0.00 O ATOM 564 ND2 ASN A 40 5.606 7.600 0.321 1.00 0.00 N ATOM 0 H ASN A 40 4.731 8.380 -4.162 1.00 0.00 H new ATOM 0 HA ASN A 40 7.274 7.729 -2.681 1.00 0.00 H new ATOM 0 HB2 ASN A 40 4.440 6.600 -2.417 1.00 0.00 H new ATOM 0 HB3 ASN A 40 5.844 5.949 -1.596 1.00 0.00 H new ATOM 0 HD21 ASN A 40 5.504 8.283 1.072 1.00 0.00 H new ATOM 0 HD22 ASN A 40 5.987 6.675 0.522 1.00 0.00 H new ATOM 571 N CYS A 41 7.871 6.089 -4.355 1.00 0.00 N ATOM 572 CA CYS A 41 8.334 5.076 -5.349 1.00 0.00 C ATOM 573 C CYS A 41 8.801 3.810 -4.613 1.00 0.00 C ATOM 574 O CYS A 41 9.595 3.900 -3.695 1.00 0.00 O ATOM 575 CB CYS A 41 9.483 5.707 -6.164 1.00 0.00 C ATOM 576 SG CYS A 41 9.031 7.108 -7.220 1.00 0.00 S ATOM 0 H CYS A 41 8.624 6.545 -3.840 1.00 0.00 H new ATOM 0 HA CYS A 41 7.527 4.788 -6.023 1.00 0.00 H new ATOM 0 HB2 CYS A 41 10.257 6.035 -5.470 1.00 0.00 H new ATOM 0 HB3 CYS A 41 9.925 4.933 -6.791 1.00 0.00 H new ATOM 581 N ASP A 42 8.294 2.674 -5.033 1.00 0.00 N ATOM 582 CA ASP A 42 8.668 1.371 -4.397 1.00 0.00 C ATOM 583 C ASP A 42 9.059 0.324 -5.469 1.00 0.00 C ATOM 584 O ASP A 42 8.273 -0.542 -5.803 1.00 0.00 O ATOM 585 CB ASP A 42 7.450 0.897 -3.557 1.00 0.00 C ATOM 586 CG ASP A 42 7.864 -0.196 -2.553 1.00 0.00 C ATOM 587 OD1 ASP A 42 8.477 -1.150 -3.002 1.00 0.00 O ATOM 588 OD2 ASP A 42 7.542 -0.020 -1.390 1.00 0.00 O ATOM 0 H ASP A 42 7.627 2.595 -5.801 1.00 0.00 H new ATOM 0 HA ASP A 42 9.539 1.495 -3.754 1.00 0.00 H new ATOM 0 HB2 ASP A 42 7.021 1.744 -3.022 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.674 0.513 -4.219 1.00 0.00 H new ATOM 593 N PRO A 43 10.270 0.427 -5.978 1.00 0.00 N ATOM 594 CA PRO A 43 10.771 -0.508 -7.018 1.00 0.00 C ATOM 595 C PRO A 43 10.758 -1.979 -6.585 1.00 0.00 C ATOM 596 O PRO A 43 10.743 -2.860 -7.423 1.00 0.00 O ATOM 597 CB PRO A 43 12.191 -0.028 -7.365 1.00 0.00 C ATOM 598 CG PRO A 43 12.510 1.182 -6.443 1.00 0.00 C ATOM 599 CD PRO A 43 11.262 1.468 -5.586 1.00 0.00 C ATOM 0 HA PRO A 43 10.110 -0.488 -7.885 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.915 -0.828 -7.212 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.253 0.262 -8.414 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.367 0.961 -5.807 1.00 0.00 H new ATOM 0 HG3 PRO A 43 12.772 2.056 -7.039 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.493 1.410 -4.522 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.876 2.470 -5.775 1.00 0.00 H new ATOM 607 N ARG A 44 10.760 -2.200 -5.293 1.00 0.00 N ATOM 608 CA ARG A 44 10.746 -3.599 -4.762 1.00 0.00 C ATOM 609 C ARG A 44 9.393 -4.218 -5.125 1.00 0.00 C ATOM 610 O ARG A 44 9.316 -5.353 -5.550 1.00 0.00 O ATOM 611 CB ARG A 44 10.935 -3.562 -3.228 1.00 0.00 C ATOM 612 CG ARG A 44 12.386 -3.118 -2.885 1.00 0.00 C ATOM 613 CD ARG A 44 12.461 -1.592 -2.637 1.00 0.00 C ATOM 614 NE ARG A 44 12.022 -1.311 -1.237 1.00 0.00 N ATOM 615 CZ ARG A 44 10.835 -0.818 -1.009 1.00 0.00 C ATOM 616 NH1 ARG A 44 10.578 0.407 -1.376 1.00 0.00 N ATOM 617 NH2 ARG A 44 9.946 -1.571 -0.423 1.00 0.00 N ATOM 0 H ARG A 44 10.771 -1.469 -4.581 1.00 0.00 H new ATOM 0 HA ARG A 44 11.552 -4.194 -5.191 1.00 0.00 H new ATOM 0 HB2 ARG A 44 10.219 -2.872 -2.781 1.00 0.00 H new ATOM 0 HB3 ARG A 44 10.737 -4.547 -2.804 1.00 0.00 H new ATOM 0 HG2 ARG A 44 12.732 -3.650 -1.999 1.00 0.00 H new ATOM 0 HG3 ARG A 44 13.055 -3.390 -3.702 1.00 0.00 H new ATOM 0 HD2 ARG A 44 13.479 -1.234 -2.793 1.00 0.00 H new ATOM 0 HD3 ARG A 44 11.824 -1.062 -3.346 1.00 0.00 H new ATOM 0 HE ARG A 44 12.651 -1.505 -0.458 1.00 0.00 H new ATOM 0 HH11 ARG A 44 11.299 0.964 -1.834 1.00 0.00 H new ATOM 0 HH12 ARG A 44 9.656 0.808 -1.205 1.00 0.00 H new ATOM 0 HH21 ARG A 44 10.184 -2.525 -0.152 1.00 0.00 H new ATOM 0 HH22 ARG A 44 9.012 -1.206 -0.235 1.00 0.00 H new ATOM 631 N ILE A 45 8.363 -3.427 -4.941 1.00 0.00 N ATOM 632 CA ILE A 45 6.974 -3.878 -5.254 1.00 0.00 C ATOM 633 C ILE A 45 6.881 -4.083 -6.775 1.00 0.00 C ATOM 634 O ILE A 45 7.637 -3.492 -7.525 1.00 0.00 O ATOM 635 CB ILE A 45 5.974 -2.773 -4.735 1.00 0.00 C ATOM 636 CG1 ILE A 45 4.868 -3.417 -3.855 1.00 0.00 C ATOM 637 CG2 ILE A 45 5.308 -1.964 -5.877 1.00 0.00 C ATOM 638 CD1 ILE A 45 4.261 -2.351 -2.915 1.00 0.00 C ATOM 0 H ILE A 45 8.429 -2.475 -4.582 1.00 0.00 H new ATOM 0 HA ILE A 45 6.719 -4.819 -4.766 1.00 0.00 H new ATOM 0 HB ILE A 45 6.572 -2.076 -4.148 1.00 0.00 H new ATOM 0 HG12 ILE A 45 4.089 -3.843 -4.487 1.00 0.00 H new ATOM 0 HG13 ILE A 45 5.287 -4.236 -3.270 1.00 0.00 H new ATOM 0 HG21 ILE A 45 4.633 -1.222 -5.451 1.00 0.00 H new ATOM 0 HG22 ILE A 45 6.077 -1.461 -6.463 1.00 0.00 H new ATOM 0 HG23 ILE A 45 4.745 -2.640 -6.521 1.00 0.00 H new ATOM 0 HD11 ILE A 45 3.486 -2.808 -2.300 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.042 -1.945 -2.272 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.826 -1.547 -3.509 1.00 0.00 H new ATOM 650 N ALA A 46 5.953 -4.912 -7.174 1.00 0.00 N ATOM 651 CA ALA A 46 5.749 -5.207 -8.621 1.00 0.00 C ATOM 652 C ALA A 46 4.360 -4.747 -9.040 1.00 0.00 C ATOM 653 O ALA A 46 4.193 -4.154 -10.088 1.00 0.00 O ATOM 654 CB ALA A 46 5.881 -6.707 -8.848 1.00 0.00 C ATOM 0 H ALA A 46 5.318 -5.405 -6.547 1.00 0.00 H new ATOM 0 HA ALA A 46 6.497 -4.681 -9.214 1.00 0.00 H new ATOM 0 HB1 ALA A 46 5.733 -6.930 -9.905 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.875 -7.035 -8.544 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.130 -7.232 -8.258 1.00 0.00 H new ATOM 660 N TYR A 47 3.402 -5.037 -8.193 1.00 0.00 N ATOM 661 CA TYR A 47 1.983 -4.648 -8.488 1.00 0.00 C ATOM 662 C TYR A 47 1.101 -5.010 -7.291 1.00 0.00 C ATOM 663 O TYR A 47 1.599 -5.269 -6.215 1.00 0.00 O ATOM 664 CB TYR A 47 1.498 -5.409 -9.775 1.00 0.00 C ATOM 665 CG TYR A 47 2.123 -6.817 -9.842 1.00 0.00 C ATOM 666 CD1 TYR A 47 1.761 -7.798 -8.938 1.00 0.00 C ATOM 667 CD2 TYR A 47 3.068 -7.114 -10.805 1.00 0.00 C ATOM 668 CE1 TYR A 47 2.334 -9.051 -9.000 1.00 0.00 C ATOM 669 CE2 TYR A 47 3.640 -8.366 -10.865 1.00 0.00 C ATOM 670 CZ TYR A 47 3.277 -9.344 -9.963 1.00 0.00 C ATOM 671 OH TYR A 47 3.851 -10.598 -10.020 1.00 0.00 O ATOM 0 H TYR A 47 3.540 -5.527 -7.309 1.00 0.00 H new ATOM 0 HA TYR A 47 1.917 -3.574 -8.663 1.00 0.00 H new ATOM 0 HB2 TYR A 47 0.411 -5.488 -9.769 1.00 0.00 H new ATOM 0 HB3 TYR A 47 1.772 -4.841 -10.664 1.00 0.00 H new ATOM 0 HD1 TYR A 47 1.025 -7.582 -8.178 1.00 0.00 H new ATOM 0 HD2 TYR A 47 3.361 -6.357 -11.518 1.00 0.00 H new ATOM 0 HE1 TYR A 47 2.042 -9.809 -8.289 1.00 0.00 H new ATOM 0 HE2 TYR A 47 4.378 -8.583 -11.623 1.00 0.00 H new ATOM 0 HH TYR A 47 4.493 -10.630 -10.760 1.00 0.00 H new ATOM 681 N GLY A 48 -0.186 -5.011 -7.518 1.00 0.00 N ATOM 682 CA GLY A 48 -1.175 -5.350 -6.453 1.00 0.00 C ATOM 683 C GLY A 48 -2.099 -6.429 -7.018 1.00 0.00 C ATOM 684 O GLY A 48 -2.772 -6.194 -8.004 1.00 0.00 O ATOM 0 H GLY A 48 -0.603 -4.785 -8.421 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -0.668 -5.709 -5.558 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -1.746 -4.468 -6.164 1.00 0.00 H new ATOM 688 N ILE A 49 -2.111 -7.576 -6.384 1.00 0.00 N ATOM 689 CA ILE A 49 -2.988 -8.687 -6.872 1.00 0.00 C ATOM 690 C ILE A 49 -4.426 -8.413 -6.403 1.00 0.00 C ATOM 691 O ILE A 49 -4.731 -8.487 -5.228 1.00 0.00 O ATOM 692 CB ILE A 49 -2.456 -10.039 -6.293 1.00 0.00 C ATOM 693 CG1 ILE A 49 -0.992 -10.322 -6.764 1.00 0.00 C ATOM 694 CG2 ILE A 49 -3.386 -11.210 -6.711 1.00 0.00 C ATOM 695 CD1 ILE A 49 -0.861 -10.276 -8.304 1.00 0.00 C ATOM 0 H ILE A 49 -1.556 -7.791 -5.556 1.00 0.00 H new ATOM 0 HA ILE A 49 -2.978 -8.748 -7.960 1.00 0.00 H new ATOM 0 HB ILE A 49 -2.453 -9.957 -5.206 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -0.320 -9.587 -6.321 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -0.677 -11.301 -6.402 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -3.002 -12.144 -6.300 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -4.391 -11.031 -6.328 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -3.419 -11.278 -7.798 1.00 0.00 H new ATOM 0 HD11 ILE A 49 0.172 -10.478 -8.587 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -1.513 -11.029 -8.747 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -1.150 -9.289 -8.664 1.00 0.00 H new ATOM 707 N CYS A 50 -5.265 -8.095 -7.357 1.00 0.00 N ATOM 708 CA CYS A 50 -6.702 -7.800 -7.067 1.00 0.00 C ATOM 709 C CYS A 50 -7.565 -9.042 -7.373 1.00 0.00 C ATOM 710 O CYS A 50 -7.195 -9.827 -8.226 1.00 0.00 O ATOM 711 CB CYS A 50 -7.161 -6.621 -7.942 1.00 0.00 C ATOM 712 SG CYS A 50 -5.959 -5.350 -8.403 1.00 0.00 S ATOM 0 H CYS A 50 -5.010 -8.026 -8.342 1.00 0.00 H new ATOM 0 HA CYS A 50 -6.815 -7.542 -6.014 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -7.571 -7.035 -8.863 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -7.981 -6.125 -7.422 1.00 0.00 H new ATOM 717 N PRO A 51 -8.680 -9.200 -6.687 1.00 0.00 N ATOM 718 CA PRO A 51 -9.701 -10.210 -7.068 1.00 0.00 C ATOM 719 C PRO A 51 -10.346 -9.803 -8.407 1.00 0.00 C ATOM 720 O PRO A 51 -11.346 -9.112 -8.440 1.00 0.00 O ATOM 721 CB PRO A 51 -10.704 -10.245 -5.899 1.00 0.00 C ATOM 722 CG PRO A 51 -10.375 -9.027 -4.986 1.00 0.00 C ATOM 723 CD PRO A 51 -9.044 -8.416 -5.474 1.00 0.00 C ATOM 0 HA PRO A 51 -9.287 -11.206 -7.226 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -11.728 -10.187 -6.267 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -10.618 -11.179 -5.343 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -11.174 -8.288 -5.033 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -10.292 -9.341 -3.946 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -9.158 -7.358 -5.708 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -8.271 -8.492 -4.709 1.00 0.00 H new ATOM 731 N LEU A 52 -9.732 -10.253 -9.474 1.00 0.00 N ATOM 732 CA LEU A 52 -10.225 -9.951 -10.854 1.00 0.00 C ATOM 733 C LEU A 52 -10.693 -11.250 -11.520 1.00 0.00 C ATOM 734 O LEU A 52 -11.841 -11.372 -11.900 1.00 0.00 O ATOM 735 CB LEU A 52 -9.067 -9.306 -11.654 1.00 0.00 C ATOM 736 CG LEU A 52 -9.573 -8.810 -13.047 1.00 0.00 C ATOM 737 CD1 LEU A 52 -8.895 -7.465 -13.396 1.00 0.00 C ATOM 738 CD2 LEU A 52 -9.221 -9.846 -14.140 1.00 0.00 C ATOM 0 H LEU A 52 -8.891 -10.830 -9.445 1.00 0.00 H new ATOM 0 HA LEU A 52 -11.068 -9.261 -10.823 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -8.651 -8.469 -11.093 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -8.263 -10.030 -11.789 1.00 0.00 H new ATOM 0 HG LEU A 52 -10.655 -8.682 -13.002 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -9.249 -7.120 -14.368 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -9.143 -6.724 -12.636 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -7.814 -7.601 -13.431 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -9.578 -9.491 -15.107 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -8.140 -9.980 -14.179 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -9.697 -10.798 -13.905 1.00 0.00 H new ATOM 750 N ALA A 53 -9.779 -12.182 -11.634 1.00 0.00 N ATOM 751 CA ALA A 53 -10.103 -13.500 -12.264 1.00 0.00 C ATOM 752 C ALA A 53 -11.093 -14.299 -11.391 1.00 0.00 C ATOM 753 O ALA A 53 -10.926 -14.245 -10.184 1.00 0.00 O ATOM 754 CB ALA A 53 -8.797 -14.289 -12.441 1.00 0.00 C ATOM 755 OXT ALA A 53 -11.961 -14.919 -11.986 1.00 0.00 O ATOM 0 H ALA A 53 -8.815 -12.085 -11.315 1.00 0.00 H new ATOM 0 HA ALA A 53 -10.575 -13.333 -13.232 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -9.014 -15.254 -12.899 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -8.117 -13.728 -13.082 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -8.332 -14.446 -11.468 1.00 0.00 H new TER 761 ALA A 53