USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 470 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 22 TYR OH : rot -67:sc= 0.593 USER MOD Set 1.2: A 53 TYR OH : rot -115:sc= 1.33 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0.6 K(o=0.6,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.914 X(o=-0.91,f=-0.66) USER MOD Single : A 25 GLN : amide:sc= -0.0151 K(o=-0.015,f=-1.5) USER MOD Single : A 28 HIS : no HE2:sc= -6.44! C(o=-6.4!,f=-6.5!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 160:sc= -0.126 (180deg=-0.46) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= -0.056 X(o=-0.056,f=-0.056) USER MOD Single : A 47 THR OG1 : rot 146:sc= 0.0681 USER MOD Single : A 52 GLN : amide:sc= -3.69! C(o=-3.7!,f=-8.6!) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= -0.0141 X(o=-0.014,f=-0.32) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= -0.0121 USER MOD Single : A 68 SER OG : rot 51:sc= 0.115 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.664 -17.999 -4.500 1.00 0.00 N ATOM 2 CA GLY A 1 14.642 -17.066 -3.388 1.00 0.00 C ATOM 3 C GLY A 1 15.184 -17.675 -2.110 1.00 0.00 C ATOM 4 O GLY A 1 14.603 -18.615 -1.567 1.00 0.00 O ATOM 0 H1 GLY A 1 14.284 -17.535 -5.350 1.00 0.00 H new ATOM 0 H2 GLY A 1 15.643 -18.302 -4.679 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.081 -18.829 -4.268 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.230 -16.185 -3.645 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.619 -16.729 -3.221 1.00 0.00 H new ATOM 8 N SER A 2 16.301 -17.139 -1.629 1.00 0.00 N ATOM 9 CA SER A 2 16.925 -17.639 -0.410 1.00 0.00 C ATOM 10 C SER A 2 16.677 -16.688 0.757 1.00 0.00 C ATOM 11 O SER A 2 16.317 -17.115 1.854 1.00 0.00 O ATOM 12 CB SER A 2 18.429 -17.825 -0.620 1.00 0.00 C ATOM 13 OG SER A 2 18.982 -18.671 0.372 1.00 0.00 O ATOM 0 H SER A 2 16.792 -16.359 -2.065 1.00 0.00 H new ATOM 0 HA SER A 2 16.477 -18.604 -0.172 1.00 0.00 H new ATOM 0 HB2 SER A 2 18.612 -18.249 -1.607 1.00 0.00 H new ATOM 0 HB3 SER A 2 18.926 -16.855 -0.593 1.00 0.00 H new ATOM 0 HG SER A 2 19.944 -18.775 0.214 1.00 0.00 H new ATOM 19 N SER A 3 16.871 -15.396 0.511 1.00 0.00 N ATOM 20 CA SER A 3 16.673 -14.384 1.541 1.00 0.00 C ATOM 21 C SER A 3 15.260 -13.812 1.476 1.00 0.00 C ATOM 22 O SER A 3 15.016 -12.802 0.816 1.00 0.00 O ATOM 23 CB SER A 3 17.698 -13.259 1.384 1.00 0.00 C ATOM 24 OG SER A 3 18.977 -13.668 1.835 1.00 0.00 O ATOM 0 H SER A 3 17.165 -15.026 -0.393 1.00 0.00 H new ATOM 0 HA SER A 3 16.810 -14.858 2.513 1.00 0.00 H new ATOM 0 HB2 SER A 3 17.757 -12.960 0.338 1.00 0.00 H new ATOM 0 HB3 SER A 3 17.372 -12.385 1.948 1.00 0.00 H new ATOM 0 HG SER A 3 19.614 -12.932 1.722 1.00 0.00 H new ATOM 30 N GLY A 4 14.331 -14.467 2.166 1.00 0.00 N ATOM 31 CA GLY A 4 12.953 -14.011 2.173 1.00 0.00 C ATOM 32 C GLY A 4 11.991 -15.064 1.661 1.00 0.00 C ATOM 33 O GLY A 4 11.896 -15.293 0.455 1.00 0.00 O ATOM 0 H GLY A 4 14.508 -15.305 2.720 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.672 -13.729 3.188 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.867 -13.115 1.558 1.00 0.00 H new ATOM 37 N SER A 5 11.276 -15.707 2.578 1.00 0.00 N ATOM 38 CA SER A 5 10.320 -16.746 2.213 1.00 0.00 C ATOM 39 C SER A 5 9.211 -16.178 1.332 1.00 0.00 C ATOM 40 O SER A 5 8.595 -15.166 1.666 1.00 0.00 O ATOM 41 CB SER A 5 9.717 -17.378 3.468 1.00 0.00 C ATOM 42 OG SER A 5 10.626 -18.281 4.072 1.00 0.00 O ATOM 0 H SER A 5 11.340 -15.527 3.580 1.00 0.00 H new ATOM 0 HA SER A 5 10.852 -17.513 1.649 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.449 -16.597 4.179 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.797 -17.902 3.209 1.00 0.00 H new ATOM 0 HG SER A 5 10.217 -18.670 4.873 1.00 0.00 H new ATOM 48 N SER A 6 8.962 -16.838 0.205 1.00 0.00 N ATOM 49 CA SER A 6 7.931 -16.398 -0.726 1.00 0.00 C ATOM 50 C SER A 6 7.834 -14.875 -0.750 1.00 0.00 C ATOM 51 O SER A 6 6.741 -14.312 -0.809 1.00 0.00 O ATOM 52 CB SER A 6 6.577 -17.000 -0.343 1.00 0.00 C ATOM 53 OG SER A 6 6.540 -18.389 -0.624 1.00 0.00 O ATOM 0 H SER A 6 9.461 -17.679 -0.085 1.00 0.00 H new ATOM 0 HA SER A 6 8.206 -16.743 -1.723 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.389 -16.835 0.718 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.782 -16.493 -0.890 1.00 0.00 H new ATOM 0 HG SER A 6 5.666 -18.751 -0.369 1.00 0.00 H new ATOM 59 N GLY A 7 8.987 -14.214 -0.704 1.00 0.00 N ATOM 60 CA GLY A 7 9.011 -12.763 -0.722 1.00 0.00 C ATOM 61 C GLY A 7 8.194 -12.183 -1.859 1.00 0.00 C ATOM 62 O GLY A 7 8.114 -12.769 -2.939 1.00 0.00 O ATOM 0 H GLY A 7 9.904 -14.657 -0.655 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.628 -12.385 0.226 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.042 -12.421 -0.809 1.00 0.00 H new ATOM 66 N CYS A 8 7.582 -11.029 -1.617 1.00 0.00 N ATOM 67 CA CYS A 8 6.765 -10.369 -2.627 1.00 0.00 C ATOM 68 C CYS A 8 7.535 -10.216 -3.936 1.00 0.00 C ATOM 69 O CYS A 8 8.688 -10.636 -4.043 1.00 0.00 O ATOM 70 CB CYS A 8 6.309 -8.996 -2.129 1.00 0.00 C ATOM 71 SG CYS A 8 7.613 -7.725 -2.154 1.00 0.00 S ATOM 0 H CYS A 8 7.637 -10.531 -0.728 1.00 0.00 H new ATOM 0 HA CYS A 8 5.889 -10.991 -2.811 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.475 -8.657 -2.743 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.934 -9.097 -1.110 1.00 0.00 H new ATOM 76 N VAL A 9 6.890 -9.613 -4.929 1.00 0.00 N ATOM 77 CA VAL A 9 7.514 -9.404 -6.230 1.00 0.00 C ATOM 78 C VAL A 9 7.948 -7.952 -6.404 1.00 0.00 C ATOM 79 O VAL A 9 8.751 -7.633 -7.281 1.00 0.00 O ATOM 80 CB VAL A 9 6.560 -9.784 -7.378 1.00 0.00 C ATOM 81 CG1 VAL A 9 6.189 -11.257 -7.298 1.00 0.00 C ATOM 82 CG2 VAL A 9 5.316 -8.910 -7.348 1.00 0.00 C ATOM 0 H VAL A 9 5.936 -9.261 -4.858 1.00 0.00 H new ATOM 0 HA VAL A 9 8.391 -10.050 -6.268 1.00 0.00 H new ATOM 0 HB VAL A 9 7.073 -9.614 -8.325 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.515 -11.507 -8.117 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.091 -11.864 -7.373 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.695 -11.457 -6.347 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.653 -9.192 -8.166 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.799 -9.046 -6.398 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.603 -7.864 -7.458 1.00 0.00 H new ATOM 92 N LYS A 10 7.411 -7.075 -5.563 1.00 0.00 N ATOM 93 CA LYS A 10 7.742 -5.657 -5.621 1.00 0.00 C ATOM 94 C LYS A 10 9.153 -5.406 -5.099 1.00 0.00 C ATOM 95 O LYS A 10 10.076 -5.147 -5.872 1.00 0.00 O ATOM 96 CB LYS A 10 6.733 -4.842 -4.808 1.00 0.00 C ATOM 97 CG LYS A 10 7.128 -3.386 -4.633 1.00 0.00 C ATOM 98 CD LYS A 10 6.752 -2.556 -5.848 1.00 0.00 C ATOM 99 CE LYS A 10 7.888 -2.500 -6.858 1.00 0.00 C ATOM 100 NZ LYS A 10 8.890 -1.456 -6.507 1.00 0.00 N ATOM 0 H LYS A 10 6.744 -7.322 -4.832 1.00 0.00 H new ATOM 0 HA LYS A 10 7.698 -5.342 -6.663 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.761 -4.890 -5.298 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.617 -5.299 -3.825 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.639 -2.979 -3.748 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.202 -3.318 -4.463 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.865 -2.980 -6.319 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.493 -1.545 -5.533 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.378 -3.472 -6.908 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.483 -2.296 -7.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.648 -1.449 -7.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.428 -0.525 -6.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.295 -1.664 -5.572 1.00 0.00 H new ATOM 114 N CYS A 11 9.314 -5.485 -3.782 1.00 0.00 N ATOM 115 CA CYS A 11 10.613 -5.268 -3.156 1.00 0.00 C ATOM 116 C CYS A 11 11.410 -6.567 -3.093 1.00 0.00 C ATOM 117 O CYS A 11 12.624 -6.553 -2.894 1.00 0.00 O ATOM 118 CB CYS A 11 10.434 -4.697 -1.748 1.00 0.00 C ATOM 119 SG CYS A 11 9.675 -5.858 -0.566 1.00 0.00 S ATOM 0 H CYS A 11 8.561 -5.698 -3.128 1.00 0.00 H new ATOM 0 HA CYS A 11 11.167 -4.552 -3.763 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.407 -4.390 -1.365 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.817 -3.800 -1.807 1.00 0.00 H new ATOM 124 N ASN A 12 10.718 -7.689 -3.263 1.00 0.00 N ATOM 125 CA ASN A 12 11.361 -8.997 -3.225 1.00 0.00 C ATOM 126 C ASN A 12 11.858 -9.319 -1.819 1.00 0.00 C ATOM 127 O ASN A 12 13.021 -9.672 -1.625 1.00 0.00 O ATOM 128 CB ASN A 12 12.529 -9.044 -4.213 1.00 0.00 C ATOM 129 CG ASN A 12 12.770 -10.438 -4.758 1.00 0.00 C ATOM 130 OD1 ASN A 12 12.574 -10.695 -5.946 1.00 0.00 O ATOM 131 ND2 ASN A 12 13.198 -11.347 -3.890 1.00 0.00 N ATOM 0 H ASN A 12 9.712 -7.718 -3.428 1.00 0.00 H new ATOM 0 HA ASN A 12 10.621 -9.745 -3.510 1.00 0.00 H new ATOM 0 HB2 ASN A 12 12.329 -8.363 -5.040 1.00 0.00 H new ATOM 0 HB3 ASN A 12 13.433 -8.689 -3.719 1.00 0.00 H new ATOM 0 HD21 ASN A 12 13.378 -12.302 -4.199 1.00 0.00 H new ATOM 0 HD22 ASN A 12 13.347 -11.090 -2.914 1.00 0.00 H new ATOM 138 N LYS A 13 10.967 -9.196 -0.841 1.00 0.00 N ATOM 139 CA LYS A 13 11.312 -9.474 0.548 1.00 0.00 C ATOM 140 C LYS A 13 10.256 -10.358 1.204 1.00 0.00 C ATOM 141 O LYS A 13 9.079 -10.301 0.851 1.00 0.00 O ATOM 142 CB LYS A 13 11.457 -8.168 1.331 1.00 0.00 C ATOM 143 CG LYS A 13 12.691 -7.366 0.954 1.00 0.00 C ATOM 144 CD LYS A 13 13.059 -6.366 2.037 1.00 0.00 C ATOM 145 CE LYS A 13 14.559 -6.122 2.085 1.00 0.00 C ATOM 146 NZ LYS A 13 14.933 -5.173 3.169 1.00 0.00 N ATOM 0 H LYS A 13 10.000 -8.905 -0.985 1.00 0.00 H new ATOM 0 HA LYS A 13 12.264 -10.005 0.560 1.00 0.00 H new ATOM 0 HB2 LYS A 13 10.571 -7.555 1.166 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.493 -8.395 2.396 1.00 0.00 H new ATOM 0 HG2 LYS A 13 13.528 -8.043 0.783 1.00 0.00 H new ATOM 0 HG3 LYS A 13 12.511 -6.839 0.017 1.00 0.00 H new ATOM 0 HD2 LYS A 13 12.542 -5.424 1.854 1.00 0.00 H new ATOM 0 HD3 LYS A 13 12.718 -6.734 3.005 1.00 0.00 H new ATOM 0 HE2 LYS A 13 15.076 -7.069 2.238 1.00 0.00 H new ATOM 0 HE3 LYS A 13 14.893 -5.727 1.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 15.964 -5.034 3.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 14.460 -4.261 3.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 14.637 -5.561 4.087 1.00 0.00 H new ATOM 160 N ALA A 14 10.685 -11.174 2.162 1.00 0.00 N ATOM 161 CA ALA A 14 9.775 -12.066 2.869 1.00 0.00 C ATOM 162 C ALA A 14 8.542 -11.316 3.362 1.00 0.00 C ATOM 163 O ALA A 14 8.633 -10.161 3.779 1.00 0.00 O ATOM 164 CB ALA A 14 10.490 -12.733 4.035 1.00 0.00 C ATOM 0 H ALA A 14 11.657 -11.235 2.466 1.00 0.00 H new ATOM 0 HA ALA A 14 9.445 -12.835 2.171 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.799 -13.397 4.554 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.335 -13.311 3.661 1.00 0.00 H new ATOM 0 HB3 ALA A 14 10.849 -11.970 4.726 1.00 0.00 H new ATOM 170 N ILE A 15 7.392 -11.979 3.311 1.00 0.00 N ATOM 171 CA ILE A 15 6.142 -11.374 3.752 1.00 0.00 C ATOM 172 C ILE A 15 5.862 -11.696 5.216 1.00 0.00 C ATOM 173 O ILE A 15 5.937 -12.851 5.635 1.00 0.00 O ATOM 174 CB ILE A 15 4.953 -11.851 2.897 1.00 0.00 C ATOM 175 CG1 ILE A 15 5.077 -11.319 1.468 1.00 0.00 C ATOM 176 CG2 ILE A 15 3.639 -11.406 3.522 1.00 0.00 C ATOM 177 CD1 ILE A 15 4.089 -11.937 0.505 1.00 0.00 C ATOM 0 H ILE A 15 7.300 -12.935 2.969 1.00 0.00 H new ATOM 0 HA ILE A 15 6.254 -10.296 3.634 1.00 0.00 H new ATOM 0 HB ILE A 15 4.965 -12.940 2.861 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.935 -10.238 1.478 1.00 0.00 H new ATOM 0 HG13 ILE A 15 6.089 -11.504 1.107 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.808 -11.751 2.906 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.550 -11.830 4.522 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.616 -10.318 3.586 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.235 -11.513 -0.488 1.00 0.00 H new ATOM 0 HD12 ILE A 15 4.245 -13.015 0.466 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.074 -11.729 0.842 1.00 0.00 H new ATOM 189 N THR A 16 5.538 -10.665 5.991 1.00 0.00 N ATOM 190 CA THR A 16 5.246 -10.837 7.409 1.00 0.00 C ATOM 191 C THR A 16 4.036 -11.742 7.615 1.00 0.00 C ATOM 192 O THR A 16 3.413 -12.190 6.653 1.00 0.00 O ATOM 193 CB THR A 16 4.985 -9.484 8.097 1.00 0.00 C ATOM 194 OG1 THR A 16 4.025 -8.730 7.347 1.00 0.00 O ATOM 195 CG2 THR A 16 6.273 -8.686 8.228 1.00 0.00 C ATOM 0 H THR A 16 5.471 -9.702 5.660 1.00 0.00 H new ATOM 0 HA THR A 16 6.124 -11.301 7.859 1.00 0.00 H new ATOM 0 HB THR A 16 4.594 -9.679 9.096 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.863 -7.872 7.792 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.063 -7.735 8.717 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.991 -9.250 8.824 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.689 -8.501 7.238 1.00 0.00 H new ATOM 203 N SER A 17 3.709 -12.006 8.876 1.00 0.00 N ATOM 204 CA SER A 17 2.575 -12.859 9.209 1.00 0.00 C ATOM 205 C SER A 17 1.268 -12.074 9.149 1.00 0.00 C ATOM 206 O SER A 17 0.379 -12.262 9.979 1.00 0.00 O ATOM 207 CB SER A 17 2.756 -13.465 10.602 1.00 0.00 C ATOM 208 OG SER A 17 3.918 -14.275 10.659 1.00 0.00 O ATOM 0 H SER A 17 4.214 -11.641 9.684 1.00 0.00 H new ATOM 0 HA SER A 17 2.530 -13.663 8.474 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.828 -12.668 11.342 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.880 -14.061 10.859 1.00 0.00 H new ATOM 0 HG SER A 17 4.012 -14.649 11.560 1.00 0.00 H new ATOM 214 N GLY A 18 1.159 -11.192 8.160 1.00 0.00 N ATOM 215 CA GLY A 18 -0.042 -10.391 8.010 1.00 0.00 C ATOM 216 C GLY A 18 0.019 -9.476 6.803 1.00 0.00 C ATOM 217 O GLY A 18 -0.355 -8.307 6.881 1.00 0.00 O ATOM 0 H GLY A 18 1.881 -11.018 7.460 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.906 -11.050 7.919 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.191 -9.792 8.909 1.00 0.00 H new ATOM 221 N GLY A 19 0.495 -10.010 5.681 1.00 0.00 N ATOM 222 CA GLY A 19 0.596 -9.219 4.469 1.00 0.00 C ATOM 223 C GLY A 19 -0.645 -9.320 3.605 1.00 0.00 C ATOM 224 O GLY A 19 -1.748 -9.523 4.113 1.00 0.00 O ATOM 0 H GLY A 19 0.812 -10.975 5.591 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.767 -8.175 4.733 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.462 -9.548 3.895 1.00 0.00 H new ATOM 228 N ILE A 20 -0.466 -9.177 2.296 1.00 0.00 N ATOM 229 CA ILE A 20 -1.581 -9.253 1.360 1.00 0.00 C ATOM 230 C ILE A 20 -1.178 -9.980 0.082 1.00 0.00 C ATOM 231 O ILE A 20 -0.004 -10.001 -0.291 1.00 0.00 O ATOM 232 CB ILE A 20 -2.107 -7.852 0.996 1.00 0.00 C ATOM 233 CG1 ILE A 20 -1.009 -7.034 0.312 1.00 0.00 C ATOM 234 CG2 ILE A 20 -2.612 -7.136 2.240 1.00 0.00 C ATOM 235 CD1 ILE A 20 -1.517 -5.766 -0.338 1.00 0.00 C ATOM 0 H ILE A 20 0.440 -9.008 1.860 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.373 -9.812 1.858 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.939 -7.961 0.301 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.248 -6.776 1.048 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.525 -7.652 -0.444 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.980 -6.147 1.966 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.420 -7.713 2.689 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.797 -7.034 2.957 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.685 -5.237 -0.803 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.257 -6.018 -1.098 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.976 -5.128 0.418 1.00 0.00 H new ATOM 247 N THR A 21 -2.159 -10.576 -0.588 1.00 0.00 N ATOM 248 CA THR A 21 -1.908 -11.304 -1.825 1.00 0.00 C ATOM 249 C THR A 21 -2.714 -10.722 -2.980 1.00 0.00 C ATOM 250 O THR A 21 -3.945 -10.738 -2.961 1.00 0.00 O ATOM 251 CB THR A 21 -2.250 -12.799 -1.677 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.629 -13.330 -0.502 1.00 0.00 O ATOM 253 CG2 THR A 21 -1.792 -13.583 -2.898 1.00 0.00 C ATOM 0 H THR A 21 -3.136 -10.569 -0.294 1.00 0.00 H new ATOM 0 HA THR A 21 -0.844 -11.202 -2.041 1.00 0.00 H new ATOM 0 HB THR A 21 -3.332 -12.894 -1.589 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.853 -14.280 -0.415 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.044 -14.636 -2.770 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.290 -13.196 -3.787 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.713 -13.480 -3.013 1.00 0.00 H new ATOM 261 N TYR A 22 -2.013 -10.208 -3.985 1.00 0.00 N ATOM 262 CA TYR A 22 -2.665 -9.618 -5.148 1.00 0.00 C ATOM 263 C TYR A 22 -2.448 -10.479 -6.389 1.00 0.00 C ATOM 264 O TYR A 22 -1.343 -10.958 -6.639 1.00 0.00 O ATOM 265 CB TYR A 22 -2.134 -8.205 -5.395 1.00 0.00 C ATOM 266 CG TYR A 22 -2.559 -7.621 -6.723 1.00 0.00 C ATOM 267 CD1 TYR A 22 -1.818 -7.852 -7.875 1.00 0.00 C ATOM 268 CD2 TYR A 22 -3.703 -6.839 -6.826 1.00 0.00 C ATOM 269 CE1 TYR A 22 -2.202 -7.321 -9.091 1.00 0.00 C ATOM 270 CE2 TYR A 22 -4.096 -6.305 -8.038 1.00 0.00 C ATOM 271 CZ TYR A 22 -3.342 -6.548 -9.167 1.00 0.00 C ATOM 272 OH TYR A 22 -3.729 -6.017 -10.377 1.00 0.00 O ATOM 0 H TYR A 22 -0.994 -10.188 -4.017 1.00 0.00 H new ATOM 0 HA TYR A 22 -3.735 -9.566 -4.946 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.478 -7.551 -4.594 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.045 -8.222 -5.347 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -0.926 -8.458 -7.819 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.295 -6.645 -5.944 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.613 -7.510 -9.977 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.989 -5.701 -8.101 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.074 -5.347 -10.664 1.00 0.00 H new ATOM 282 N GLN A 23 -3.512 -10.669 -7.162 1.00 0.00 N ATOM 283 CA GLN A 23 -3.439 -11.472 -8.377 1.00 0.00 C ATOM 284 C GLN A 23 -2.738 -12.800 -8.111 1.00 0.00 C ATOM 285 O GLN A 23 -1.894 -13.235 -8.894 1.00 0.00 O ATOM 286 CB GLN A 23 -2.703 -10.705 -9.477 1.00 0.00 C ATOM 287 CG GLN A 23 -3.153 -11.074 -10.882 1.00 0.00 C ATOM 288 CD GLN A 23 -4.661 -11.150 -11.010 1.00 0.00 C ATOM 289 OE1 GLN A 23 -5.329 -10.139 -11.233 1.00 0.00 O ATOM 290 NE2 GLN A 23 -5.207 -12.352 -10.870 1.00 0.00 N ATOM 0 H GLN A 23 -4.434 -10.278 -6.969 1.00 0.00 H new ATOM 0 HA GLN A 23 -4.457 -11.679 -8.707 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -2.853 -9.636 -9.326 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.633 -10.893 -9.386 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -2.769 -10.337 -11.588 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -2.720 -12.036 -11.157 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.616 -13.162 -10.686 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -6.218 -12.465 -10.946 1.00 0.00 H new ATOM 299 N ASP A 24 -3.094 -13.438 -7.001 1.00 0.00 N ATOM 300 CA ASP A 24 -2.499 -14.718 -6.632 1.00 0.00 C ATOM 301 C ASP A 24 -0.984 -14.594 -6.497 1.00 0.00 C ATOM 302 O ASP A 24 -0.246 -15.524 -6.821 1.00 0.00 O ATOM 303 CB ASP A 24 -2.846 -15.785 -7.671 1.00 0.00 C ATOM 304 CG ASP A 24 -4.269 -16.288 -7.531 1.00 0.00 C ATOM 305 OD1 ASP A 24 -5.200 -15.457 -7.582 1.00 0.00 O ATOM 306 OD2 ASP A 24 -4.453 -17.513 -7.369 1.00 0.00 O ATOM 0 H ASP A 24 -3.791 -13.090 -6.342 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.908 -15.016 -5.667 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.706 -15.374 -8.671 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.156 -16.623 -7.571 1.00 0.00 H new ATOM 311 N GLN A 25 -0.530 -13.441 -6.019 1.00 0.00 N ATOM 312 CA GLN A 25 0.897 -13.196 -5.844 1.00 0.00 C ATOM 313 C GLN A 25 1.171 -12.504 -4.513 1.00 0.00 C ATOM 314 O GLN A 25 0.347 -11.748 -3.997 1.00 0.00 O ATOM 315 CB GLN A 25 1.435 -12.345 -6.995 1.00 0.00 C ATOM 316 CG GLN A 25 1.531 -13.096 -8.313 1.00 0.00 C ATOM 317 CD GLN A 25 1.783 -12.177 -9.492 1.00 0.00 C ATOM 318 OE1 GLN A 25 1.731 -10.953 -9.362 1.00 0.00 O ATOM 319 NE2 GLN A 25 2.058 -12.762 -10.652 1.00 0.00 N ATOM 0 H GLN A 25 -1.129 -12.662 -5.746 1.00 0.00 H new ATOM 0 HA GLN A 25 1.408 -14.159 -5.844 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.789 -11.477 -7.127 1.00 0.00 H new ATOM 0 HB3 GLN A 25 2.423 -11.969 -6.727 1.00 0.00 H new ATOM 0 HG2 GLN A 25 2.335 -13.830 -8.251 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.607 -13.649 -8.480 1.00 0.00 H new ATOM 0 HE21 GLN A 25 2.091 -13.780 -10.715 1.00 0.00 H new ATOM 0 HE22 GLN A 25 2.236 -12.194 -11.480 1.00 0.00 H new ATOM 328 N PRO A 26 2.356 -12.766 -3.941 1.00 0.00 N ATOM 329 CA PRO A 26 2.766 -12.178 -2.663 1.00 0.00 C ATOM 330 C PRO A 26 3.041 -10.682 -2.775 1.00 0.00 C ATOM 331 O PRO A 26 3.947 -10.261 -3.494 1.00 0.00 O ATOM 332 CB PRO A 26 4.052 -12.934 -2.321 1.00 0.00 C ATOM 333 CG PRO A 26 4.587 -13.387 -3.636 1.00 0.00 C ATOM 334 CD PRO A 26 3.386 -13.658 -4.500 1.00 0.00 C ATOM 0 HA PRO A 26 1.988 -12.268 -1.905 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.764 -12.290 -1.805 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.851 -13.779 -1.663 1.00 0.00 H new ATOM 0 HG2 PRO A 26 5.224 -12.624 -4.082 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.196 -14.284 -3.522 1.00 0.00 H new ATOM 0 HD2 PRO A 26 3.586 -13.434 -5.548 1.00 0.00 H new ATOM 0 HD3 PRO A 26 3.082 -14.704 -4.450 1.00 0.00 H new ATOM 342 N TRP A 27 2.256 -9.886 -2.060 1.00 0.00 N ATOM 343 CA TRP A 27 2.416 -8.436 -2.079 1.00 0.00 C ATOM 344 C TRP A 27 2.382 -7.866 -0.665 1.00 0.00 C ATOM 345 O TRP A 27 1.783 -8.453 0.237 1.00 0.00 O ATOM 346 CB TRP A 27 1.319 -7.793 -2.929 1.00 0.00 C ATOM 347 CG TRP A 27 1.620 -7.806 -4.397 1.00 0.00 C ATOM 348 CD1 TRP A 27 1.345 -8.810 -5.281 1.00 0.00 C ATOM 349 CD2 TRP A 27 2.256 -6.768 -5.150 1.00 0.00 C ATOM 350 NE1 TRP A 27 1.771 -8.458 -6.539 1.00 0.00 N ATOM 351 CE2 TRP A 27 2.333 -7.210 -6.486 1.00 0.00 C ATOM 352 CE3 TRP A 27 2.765 -5.507 -4.828 1.00 0.00 C ATOM 353 CZ2 TRP A 27 2.900 -6.435 -7.494 1.00 0.00 C ATOM 354 CZ3 TRP A 27 3.328 -4.740 -5.830 1.00 0.00 C ATOM 355 CH2 TRP A 27 3.391 -5.205 -7.150 1.00 0.00 C ATOM 0 H TRP A 27 1.502 -10.219 -1.459 1.00 0.00 H new ATOM 0 HA TRP A 27 3.387 -8.208 -2.519 1.00 0.00 H new ATOM 0 HB2 TRP A 27 0.379 -8.317 -2.754 1.00 0.00 H new ATOM 0 HB3 TRP A 27 1.175 -6.763 -2.604 1.00 0.00 H new ATOM 0 HD1 TRP A 27 0.864 -9.743 -5.028 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.683 -9.033 -7.377 1.00 0.00 H new ATOM 0 HE3 TRP A 27 2.719 -5.138 -3.814 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 2.951 -6.792 -8.512 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 3.726 -3.765 -5.591 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.836 -4.581 -7.911 1.00 0.00 H new ATOM 366 N HIS A 28 3.027 -6.719 -0.479 1.00 0.00 N ATOM 367 CA HIS A 28 3.069 -6.069 0.827 1.00 0.00 C ATOM 368 C HIS A 28 2.109 -4.884 0.875 1.00 0.00 C ATOM 369 O HIS A 28 1.679 -4.379 -0.162 1.00 0.00 O ATOM 370 CB HIS A 28 4.490 -5.602 1.141 1.00 0.00 C ATOM 371 CG HIS A 28 5.490 -6.716 1.190 1.00 0.00 C ATOM 372 ND1 HIS A 28 6.802 -6.534 1.574 1.00 0.00 N ATOM 373 CD2 HIS A 28 5.364 -8.032 0.901 1.00 0.00 C ATOM 374 CE1 HIS A 28 7.440 -7.690 1.517 1.00 0.00 C ATOM 375 NE2 HIS A 28 6.589 -8.615 1.112 1.00 0.00 N ATOM 0 H HIS A 28 3.527 -6.220 -1.215 1.00 0.00 H new ATOM 0 HA HIS A 28 2.759 -6.796 1.578 1.00 0.00 H new ATOM 0 HB2 HIS A 28 4.801 -4.879 0.387 1.00 0.00 H new ATOM 0 HB3 HIS A 28 4.489 -5.083 2.099 1.00 0.00 H new ATOM 0 HD1 HIS A 28 7.215 -5.646 1.858 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.467 -8.531 0.566 1.00 0.00 H new ATOM 0 HE1 HIS A 28 8.480 -7.851 1.760 1.00 0.00 H new ATOM 383 N ALA A 29 1.777 -4.447 2.085 1.00 0.00 N ATOM 384 CA ALA A 29 0.869 -3.322 2.268 1.00 0.00 C ATOM 385 C ALA A 29 1.473 -2.034 1.717 1.00 0.00 C ATOM 386 O ALA A 29 0.757 -1.164 1.222 1.00 0.00 O ATOM 387 CB ALA A 29 0.523 -3.157 3.740 1.00 0.00 C ATOM 0 H ALA A 29 2.123 -4.855 2.953 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.045 -3.531 1.712 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.156 -2.313 3.862 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.042 -4.065 4.105 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.434 -2.975 4.310 1.00 0.00 H new ATOM 393 N ASP A 30 2.793 -1.920 1.807 1.00 0.00 N ATOM 394 CA ASP A 30 3.493 -0.738 1.317 1.00 0.00 C ATOM 395 C ASP A 30 3.867 -0.899 -0.153 1.00 0.00 C ATOM 396 O ASP A 30 4.027 0.086 -0.875 1.00 0.00 O ATOM 397 CB ASP A 30 4.750 -0.481 2.151 1.00 0.00 C ATOM 398 CG ASP A 30 4.433 -0.226 3.611 1.00 0.00 C ATOM 399 OD1 ASP A 30 3.599 -0.964 4.175 1.00 0.00 O ATOM 400 OD2 ASP A 30 5.019 0.714 4.190 1.00 0.00 O ATOM 0 H ASP A 30 3.400 -2.631 2.215 1.00 0.00 H new ATOM 0 HA ASP A 30 2.823 0.116 1.412 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.417 -1.339 2.071 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.284 0.377 1.743 1.00 0.00 H new ATOM 405 N CYS A 31 4.007 -2.146 -0.590 1.00 0.00 N ATOM 406 CA CYS A 31 4.364 -2.437 -1.973 1.00 0.00 C ATOM 407 C CYS A 31 3.136 -2.373 -2.877 1.00 0.00 C ATOM 408 O CYS A 31 3.246 -2.118 -4.076 1.00 0.00 O ATOM 409 CB CYS A 31 5.014 -3.818 -2.075 1.00 0.00 C ATOM 410 SG CYS A 31 6.683 -3.909 -1.350 1.00 0.00 S ATOM 0 H CYS A 31 3.878 -2.972 -0.005 1.00 0.00 H new ATOM 0 HA CYS A 31 5.077 -1.682 -2.304 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.373 -4.547 -1.578 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.069 -4.105 -3.125 1.00 0.00 H new ATOM 415 N PHE A 32 1.965 -2.607 -2.292 1.00 0.00 N ATOM 416 CA PHE A 32 0.716 -2.577 -3.044 1.00 0.00 C ATOM 417 C PHE A 32 0.180 -1.152 -3.152 1.00 0.00 C ATOM 418 O PHE A 32 -1.030 -0.936 -3.222 1.00 0.00 O ATOM 419 CB PHE A 32 -0.326 -3.477 -2.377 1.00 0.00 C ATOM 420 CG PHE A 32 -1.561 -3.682 -3.208 1.00 0.00 C ATOM 421 CD1 PHE A 32 -1.478 -4.259 -4.465 1.00 0.00 C ATOM 422 CD2 PHE A 32 -2.804 -3.297 -2.732 1.00 0.00 C ATOM 423 CE1 PHE A 32 -2.612 -4.449 -5.232 1.00 0.00 C ATOM 424 CE2 PHE A 32 -3.941 -3.485 -3.494 1.00 0.00 C ATOM 425 CZ PHE A 32 -3.845 -4.061 -4.746 1.00 0.00 C ATOM 0 H PHE A 32 1.855 -2.819 -1.300 1.00 0.00 H new ATOM 0 HA PHE A 32 0.917 -2.948 -4.049 1.00 0.00 H new ATOM 0 HB2 PHE A 32 0.125 -4.447 -2.165 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.610 -3.042 -1.419 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -0.516 -4.564 -4.850 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -2.885 -2.845 -1.755 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -2.534 -4.900 -6.210 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -4.904 -3.182 -3.111 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.733 -4.208 -5.344 1.00 0.00 H new ATOM 435 N VAL A 33 1.090 -0.184 -3.164 1.00 0.00 N ATOM 436 CA VAL A 33 0.711 1.221 -3.264 1.00 0.00 C ATOM 437 C VAL A 33 0.903 1.742 -4.684 1.00 0.00 C ATOM 438 O VAL A 33 1.700 1.203 -5.452 1.00 0.00 O ATOM 439 CB VAL A 33 1.527 2.093 -2.293 1.00 0.00 C ATOM 440 CG1 VAL A 33 1.451 1.535 -0.880 1.00 0.00 C ATOM 441 CG2 VAL A 33 2.972 2.196 -2.757 1.00 0.00 C ATOM 0 H VAL A 33 2.095 -0.346 -3.106 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.344 1.284 -2.997 1.00 0.00 H new ATOM 0 HB VAL A 33 1.099 3.095 -2.285 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.034 2.165 -0.208 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.412 1.518 -0.551 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.852 0.522 -0.867 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.535 2.816 -2.059 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.414 1.200 -2.795 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.004 2.646 -3.749 1.00 0.00 H new ATOM 451 N CYS A 34 0.169 2.795 -5.026 1.00 0.00 N ATOM 452 CA CYS A 34 0.258 3.392 -6.353 1.00 0.00 C ATOM 453 C CYS A 34 1.706 3.716 -6.708 1.00 0.00 C ATOM 454 O CYS A 34 2.567 3.799 -5.832 1.00 0.00 O ATOM 455 CB CYS A 34 -0.593 4.661 -6.423 1.00 0.00 C ATOM 456 SG CYS A 34 0.123 6.085 -5.539 1.00 0.00 S ATOM 0 H CYS A 34 -0.495 3.253 -4.402 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.121 2.669 -7.075 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.738 4.931 -7.469 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.579 4.448 -6.009 1.00 0.00 H new ATOM 461 N VAL A 35 1.967 3.899 -7.998 1.00 0.00 N ATOM 462 CA VAL A 35 3.310 4.216 -8.469 1.00 0.00 C ATOM 463 C VAL A 35 3.498 5.722 -8.619 1.00 0.00 C ATOM 464 O VAL A 35 4.177 6.186 -9.536 1.00 0.00 O ATOM 465 CB VAL A 35 3.606 3.536 -9.819 1.00 0.00 C ATOM 466 CG1 VAL A 35 3.599 2.022 -9.667 1.00 0.00 C ATOM 467 CG2 VAL A 35 2.601 3.979 -10.871 1.00 0.00 C ATOM 0 H VAL A 35 1.266 3.833 -8.736 1.00 0.00 H new ATOM 0 HA VAL A 35 4.006 3.838 -7.720 1.00 0.00 H new ATOM 0 HB VAL A 35 4.600 3.840 -10.149 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.810 1.559 -10.631 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.362 1.725 -8.947 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.620 1.696 -9.314 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.826 3.489 -11.818 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.595 3.707 -10.551 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.661 5.060 -10.999 1.00 0.00 H new ATOM 477 N THR A 36 2.894 6.482 -7.711 1.00 0.00 N ATOM 478 CA THR A 36 2.995 7.935 -7.742 1.00 0.00 C ATOM 479 C THR A 36 3.300 8.495 -6.357 1.00 0.00 C ATOM 480 O THR A 36 4.427 8.903 -6.076 1.00 0.00 O ATOM 481 CB THR A 36 1.697 8.577 -8.268 1.00 0.00 C ATOM 482 OG1 THR A 36 1.346 8.006 -9.533 1.00 0.00 O ATOM 483 CG2 THR A 36 1.858 10.083 -8.413 1.00 0.00 C ATOM 0 H THR A 36 2.330 6.115 -6.945 1.00 0.00 H new ATOM 0 HA THR A 36 3.814 8.180 -8.419 1.00 0.00 H new ATOM 0 HB THR A 36 0.903 8.380 -7.548 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.519 8.418 -9.860 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.929 10.514 -8.786 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.096 10.519 -7.443 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.664 10.297 -9.115 1.00 0.00 H new ATOM 491 N CYS A 37 2.289 8.511 -5.495 1.00 0.00 N ATOM 492 CA CYS A 37 2.449 9.020 -4.138 1.00 0.00 C ATOM 493 C CYS A 37 2.664 7.877 -3.150 1.00 0.00 C ATOM 494 O CYS A 37 2.898 8.105 -1.963 1.00 0.00 O ATOM 495 CB CYS A 37 1.222 9.838 -3.730 1.00 0.00 C ATOM 496 SG CYS A 37 -0.274 8.840 -3.441 1.00 0.00 S ATOM 0 H CYS A 37 1.350 8.177 -5.712 1.00 0.00 H new ATOM 0 HA CYS A 37 3.329 9.663 -4.119 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.455 10.395 -2.822 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.012 10.571 -4.509 1.00 0.00 H new ATOM 501 N SER A 38 2.582 6.648 -3.648 1.00 0.00 N ATOM 502 CA SER A 38 2.764 5.469 -2.809 1.00 0.00 C ATOM 503 C SER A 38 1.690 5.401 -1.728 1.00 0.00 C ATOM 504 O SER A 38 1.994 5.316 -0.538 1.00 0.00 O ATOM 505 CB SER A 38 4.152 5.484 -2.166 1.00 0.00 C ATOM 506 OG SER A 38 5.150 5.104 -3.097 1.00 0.00 O ATOM 0 H SER A 38 2.391 6.442 -4.629 1.00 0.00 H new ATOM 0 HA SER A 38 2.674 4.586 -3.441 1.00 0.00 H new ATOM 0 HB2 SER A 38 4.368 6.482 -1.784 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.168 4.805 -1.313 1.00 0.00 H new ATOM 0 HG SER A 38 6.028 5.123 -2.662 1.00 0.00 H new ATOM 512 N LYS A 39 0.431 5.440 -2.151 1.00 0.00 N ATOM 513 CA LYS A 39 -0.691 5.382 -1.221 1.00 0.00 C ATOM 514 C LYS A 39 -1.177 3.947 -1.044 1.00 0.00 C ATOM 515 O LYS A 39 -1.083 3.131 -1.961 1.00 0.00 O ATOM 516 CB LYS A 39 -1.839 6.262 -1.719 1.00 0.00 C ATOM 517 CG LYS A 39 -3.075 6.206 -0.838 1.00 0.00 C ATOM 518 CD LYS A 39 -3.955 7.430 -1.032 1.00 0.00 C ATOM 519 CE LYS A 39 -4.837 7.292 -2.264 1.00 0.00 C ATOM 520 NZ LYS A 39 -5.863 6.227 -2.094 1.00 0.00 N ATOM 0 H LYS A 39 0.162 5.512 -3.132 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.349 5.753 -0.255 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.494 7.294 -1.781 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -2.109 5.955 -2.729 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.646 5.306 -1.068 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -2.775 6.135 0.207 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -4.579 7.574 -0.150 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -3.330 8.318 -1.128 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -5.330 8.243 -2.466 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -4.217 7.064 -3.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -6.636 6.378 -2.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -5.430 5.297 -2.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -6.241 6.261 -1.126 1.00 0.00 H new ATOM 534 N LYS A 40 -1.698 3.645 0.141 1.00 0.00 N ATOM 535 CA LYS A 40 -2.201 2.310 0.438 1.00 0.00 C ATOM 536 C LYS A 40 -3.525 2.056 -0.277 1.00 0.00 C ATOM 537 O LYS A 40 -4.596 2.353 0.254 1.00 0.00 O ATOM 538 CB LYS A 40 -2.383 2.135 1.948 1.00 0.00 C ATOM 539 CG LYS A 40 -1.120 2.401 2.748 1.00 0.00 C ATOM 540 CD LYS A 40 -0.907 3.888 2.976 1.00 0.00 C ATOM 541 CE LYS A 40 -0.162 4.151 4.276 1.00 0.00 C ATOM 542 NZ LYS A 40 1.315 4.111 4.087 1.00 0.00 N ATOM 0 H LYS A 40 -1.783 4.308 0.911 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.470 1.585 0.080 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.169 2.808 2.291 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.723 1.119 2.149 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.182 1.890 3.709 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.261 1.986 2.221 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -0.345 4.308 2.142 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -1.871 4.396 2.999 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -0.451 5.125 4.670 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -0.453 3.408 5.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 1.786 4.295 4.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 1.595 3.173 3.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 1.597 4.837 3.398 1.00 0.00 H new ATOM 556 N LEU A 41 -3.444 1.504 -1.482 1.00 0.00 N ATOM 557 CA LEU A 41 -4.636 1.208 -2.270 1.00 0.00 C ATOM 558 C LEU A 41 -5.617 0.354 -1.473 1.00 0.00 C ATOM 559 O LEU A 41 -6.800 0.281 -1.801 1.00 0.00 O ATOM 560 CB LEU A 41 -4.251 0.489 -3.564 1.00 0.00 C ATOM 561 CG LEU A 41 -3.326 1.258 -4.509 1.00 0.00 C ATOM 562 CD1 LEU A 41 -2.845 0.357 -5.635 1.00 0.00 C ATOM 563 CD2 LEU A 41 -4.034 2.483 -5.068 1.00 0.00 C ATOM 0 H LEU A 41 -2.566 1.252 -1.935 1.00 0.00 H new ATOM 0 HA LEU A 41 -5.122 2.152 -2.517 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.769 -0.453 -3.303 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -5.165 0.241 -4.104 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.457 1.593 -3.943 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.188 0.921 -6.297 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.299 -0.488 -5.216 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.702 -0.009 -6.200 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -3.361 3.018 -5.738 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -4.922 2.171 -5.618 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.327 3.139 -4.249 1.00 0.00 H new ATOM 575 N ALA A 42 -5.116 -0.290 -0.423 1.00 0.00 N ATOM 576 CA ALA A 42 -5.949 -1.135 0.423 1.00 0.00 C ATOM 577 C ALA A 42 -7.224 -0.410 0.838 1.00 0.00 C ATOM 578 O ALA A 42 -7.177 0.591 1.552 1.00 0.00 O ATOM 579 CB ALA A 42 -5.170 -1.582 1.651 1.00 0.00 C ATOM 0 H ALA A 42 -4.138 -0.242 -0.139 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.235 -2.015 -0.153 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.804 -2.213 2.274 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.291 -2.147 1.339 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -4.856 -0.708 2.221 1.00 0.00 H new ATOM 585 N GLY A 43 -8.365 -0.921 0.385 1.00 0.00 N ATOM 586 CA GLY A 43 -9.637 -0.308 0.719 1.00 0.00 C ATOM 587 C GLY A 43 -9.946 0.896 -0.148 1.00 0.00 C ATOM 588 O GLY A 43 -11.095 1.116 -0.529 1.00 0.00 O ATOM 0 H GLY A 43 -8.431 -1.749 -0.207 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -10.432 -1.045 0.608 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -9.627 -0.005 1.766 1.00 0.00 H new ATOM 592 N GLN A 44 -8.918 1.679 -0.459 1.00 0.00 N ATOM 593 CA GLN A 44 -9.086 2.869 -1.284 1.00 0.00 C ATOM 594 C GLN A 44 -9.246 2.494 -2.754 1.00 0.00 C ATOM 595 O GLN A 44 -8.562 1.601 -3.254 1.00 0.00 O ATOM 596 CB GLN A 44 -7.891 3.808 -1.112 1.00 0.00 C ATOM 597 CG GLN A 44 -7.605 4.169 0.337 1.00 0.00 C ATOM 598 CD GLN A 44 -8.782 4.840 1.016 1.00 0.00 C ATOM 599 OE1 GLN A 44 -9.221 5.915 0.605 1.00 0.00 O ATOM 600 NE2 GLN A 44 -9.302 4.208 2.061 1.00 0.00 N ATOM 0 H GLN A 44 -7.960 1.510 -0.152 1.00 0.00 H new ATOM 0 HA GLN A 44 -9.991 3.381 -0.958 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -7.006 3.339 -1.542 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -8.074 4.722 -1.676 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.340 3.266 0.887 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -6.741 4.832 0.378 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -8.907 3.319 2.368 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -10.097 4.611 2.557 1.00 0.00 H new ATOM 609 N ARG A 45 -10.153 3.182 -3.439 1.00 0.00 N ATOM 610 CA ARG A 45 -10.404 2.920 -4.851 1.00 0.00 C ATOM 611 C ARG A 45 -9.154 3.190 -5.684 1.00 0.00 C ATOM 612 O ARG A 45 -8.410 4.134 -5.419 1.00 0.00 O ATOM 613 CB ARG A 45 -11.562 3.784 -5.355 1.00 0.00 C ATOM 614 CG ARG A 45 -12.924 3.129 -5.197 1.00 0.00 C ATOM 615 CD ARG A 45 -13.486 3.343 -3.800 1.00 0.00 C ATOM 616 NE ARG A 45 -13.835 4.741 -3.559 1.00 0.00 N ATOM 617 CZ ARG A 45 -14.735 5.129 -2.663 1.00 0.00 C ATOM 618 NH1 ARG A 45 -15.374 4.230 -1.927 1.00 0.00 N ATOM 619 NH2 ARG A 45 -14.998 6.420 -2.502 1.00 0.00 N ATOM 0 H ARG A 45 -10.726 3.925 -3.039 1.00 0.00 H new ATOM 0 HA ARG A 45 -10.672 1.869 -4.958 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -11.559 4.731 -4.816 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -11.400 4.016 -6.408 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -13.614 3.539 -5.935 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -12.841 2.061 -5.397 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -14.370 2.720 -3.666 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -12.753 3.020 -3.061 1.00 0.00 H new ATOM 0 HE ARG A 45 -13.362 5.458 -4.109 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -15.175 3.237 -2.048 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -16.065 4.531 -1.240 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -14.509 7.114 -3.067 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -15.689 6.718 -1.814 1.00 0.00 H new ATOM 633 N PHE A 46 -8.930 2.354 -6.693 1.00 0.00 N ATOM 634 CA PHE A 46 -7.770 2.501 -7.564 1.00 0.00 C ATOM 635 C PHE A 46 -8.083 2.010 -8.975 1.00 0.00 C ATOM 636 O PHE A 46 -9.070 1.308 -9.196 1.00 0.00 O ATOM 637 CB PHE A 46 -6.577 1.729 -6.996 1.00 0.00 C ATOM 638 CG PHE A 46 -6.795 0.243 -6.944 1.00 0.00 C ATOM 639 CD1 PHE A 46 -6.461 -0.557 -8.024 1.00 0.00 C ATOM 640 CD2 PHE A 46 -7.333 -0.352 -5.815 1.00 0.00 C ATOM 641 CE1 PHE A 46 -6.662 -1.924 -7.979 1.00 0.00 C ATOM 642 CE2 PHE A 46 -7.535 -1.718 -5.763 1.00 0.00 C ATOM 643 CZ PHE A 46 -7.198 -2.505 -6.847 1.00 0.00 C ATOM 0 H PHE A 46 -9.537 1.568 -6.927 1.00 0.00 H new ATOM 0 HA PHE A 46 -7.517 3.560 -7.614 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -5.696 1.938 -7.603 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.364 2.093 -5.991 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -6.039 -0.108 -8.911 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -7.598 0.259 -4.965 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -6.400 -2.537 -8.829 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -7.956 -2.169 -4.877 1.00 0.00 H new ATOM 0 HZ PHE A 46 -7.354 -3.573 -6.809 1.00 0.00 H new ATOM 653 N THR A 47 -7.235 2.385 -9.927 1.00 0.00 N ATOM 654 CA THR A 47 -7.420 1.986 -11.317 1.00 0.00 C ATOM 655 C THR A 47 -6.241 1.157 -11.813 1.00 0.00 C ATOM 656 O THR A 47 -5.084 1.513 -11.592 1.00 0.00 O ATOM 657 CB THR A 47 -7.596 3.210 -12.235 1.00 0.00 C ATOM 658 OG1 THR A 47 -8.673 4.026 -11.762 1.00 0.00 O ATOM 659 CG2 THR A 47 -7.871 2.777 -13.667 1.00 0.00 C ATOM 0 H THR A 47 -6.413 2.965 -9.761 1.00 0.00 H new ATOM 0 HA THR A 47 -8.326 1.381 -11.354 1.00 0.00 H new ATOM 0 HB THR A 47 -6.671 3.786 -12.218 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.472 4.968 -11.941 1.00 0.00 H new ATOM 0 HG21 THR A 47 -7.992 3.658 -14.297 1.00 0.00 H new ATOM 0 HG22 THR A 47 -7.035 2.181 -14.034 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.783 2.181 -13.698 1.00 0.00 H new ATOM 667 N ALA A 48 -6.542 0.051 -12.485 1.00 0.00 N ATOM 668 CA ALA A 48 -5.506 -0.827 -13.015 1.00 0.00 C ATOM 669 C ALA A 48 -5.221 -0.516 -14.481 1.00 0.00 C ATOM 670 O ALA A 48 -6.053 -0.767 -15.352 1.00 0.00 O ATOM 671 CB ALA A 48 -5.913 -2.283 -12.852 1.00 0.00 C ATOM 0 H ALA A 48 -7.495 -0.258 -12.675 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.591 -0.652 -12.448 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -5.130 -2.927 -13.252 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -6.059 -2.504 -11.795 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.842 -2.464 -13.392 1.00 0.00 H new ATOM 677 N VAL A 49 -4.039 0.032 -14.746 1.00 0.00 N ATOM 678 CA VAL A 49 -3.644 0.376 -16.106 1.00 0.00 C ATOM 679 C VAL A 49 -2.544 -0.552 -16.611 1.00 0.00 C ATOM 680 O VAL A 49 -1.539 -0.764 -15.934 1.00 0.00 O ATOM 681 CB VAL A 49 -3.152 1.833 -16.196 1.00 0.00 C ATOM 682 CG1 VAL A 49 -2.749 2.173 -17.623 1.00 0.00 C ATOM 683 CG2 VAL A 49 -4.224 2.789 -15.694 1.00 0.00 C ATOM 0 H VAL A 49 -3.339 0.247 -14.036 1.00 0.00 H new ATOM 0 HA VAL A 49 -4.529 0.259 -16.731 1.00 0.00 H new ATOM 0 HB VAL A 49 -2.274 1.942 -15.560 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -2.404 3.206 -17.667 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -1.946 1.508 -17.943 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -3.607 2.048 -18.283 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -3.860 3.814 -15.765 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -5.122 2.680 -16.302 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.459 2.558 -14.655 1.00 0.00 H new ATOM 693 N GLU A 50 -2.743 -1.102 -17.805 1.00 0.00 N ATOM 694 CA GLU A 50 -1.768 -2.008 -18.400 1.00 0.00 C ATOM 695 C GLU A 50 -0.348 -1.622 -17.993 1.00 0.00 C ATOM 696 O GLU A 50 0.492 -2.486 -17.739 1.00 0.00 O ATOM 697 CB GLU A 50 -1.894 -1.998 -19.925 1.00 0.00 C ATOM 698 CG GLU A 50 -1.659 -0.632 -20.546 1.00 0.00 C ATOM 699 CD GLU A 50 -1.765 -0.653 -22.059 1.00 0.00 C ATOM 700 OE1 GLU A 50 -2.639 -1.375 -22.581 1.00 0.00 O ATOM 701 OE2 GLU A 50 -0.974 0.052 -22.719 1.00 0.00 O ATOM 0 H GLU A 50 -3.570 -0.936 -18.379 1.00 0.00 H new ATOM 0 HA GLU A 50 -1.972 -3.014 -18.032 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -1.180 -2.706 -20.345 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -2.889 -2.347 -20.201 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -2.385 0.075 -20.144 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -0.671 -0.272 -20.260 1.00 0.00 H new ATOM 708 N ASP A 51 -0.089 -0.321 -17.934 1.00 0.00 N ATOM 709 CA ASP A 51 1.228 0.180 -17.558 1.00 0.00 C ATOM 710 C ASP A 51 1.498 -0.060 -16.076 1.00 0.00 C ATOM 711 O ASP A 51 2.389 -0.828 -15.715 1.00 0.00 O ATOM 712 CB ASP A 51 1.338 1.673 -17.874 1.00 0.00 C ATOM 713 CG ASP A 51 2.608 2.289 -17.321 1.00 0.00 C ATOM 714 OD1 ASP A 51 3.683 1.670 -17.471 1.00 0.00 O ATOM 715 OD2 ASP A 51 2.528 3.391 -16.739 1.00 0.00 O ATOM 0 H ASP A 51 -0.773 0.406 -18.142 1.00 0.00 H new ATOM 0 HA ASP A 51 1.975 -0.362 -18.137 1.00 0.00 H new ATOM 0 HB2 ASP A 51 1.309 1.816 -18.954 1.00 0.00 H new ATOM 0 HB3 ASP A 51 0.475 2.194 -17.460 1.00 0.00 H new ATOM 720 N GLN A 52 0.723 0.603 -15.224 1.00 0.00 N ATOM 721 CA GLN A 52 0.880 0.462 -13.781 1.00 0.00 C ATOM 722 C GLN A 52 -0.413 0.820 -13.055 1.00 0.00 C ATOM 723 O GLN A 52 -1.420 1.144 -13.684 1.00 0.00 O ATOM 724 CB GLN A 52 2.021 1.351 -13.282 1.00 0.00 C ATOM 725 CG GLN A 52 3.374 0.993 -13.875 1.00 0.00 C ATOM 726 CD GLN A 52 4.481 1.916 -13.404 1.00 0.00 C ATOM 727 OE1 GLN A 52 4.780 1.987 -12.211 1.00 0.00 O ATOM 728 NE2 GLN A 52 5.095 2.630 -14.339 1.00 0.00 N ATOM 0 H GLN A 52 -0.019 1.243 -15.507 1.00 0.00 H new ATOM 0 HA GLN A 52 1.119 -0.580 -13.567 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.792 2.390 -13.520 1.00 0.00 H new ATOM 0 HB3 GLN A 52 2.079 1.279 -12.196 1.00 0.00 H new ATOM 0 HG2 GLN A 52 3.624 -0.034 -13.607 1.00 0.00 H new ATOM 0 HG3 GLN A 52 3.312 1.032 -14.963 1.00 0.00 H new ATOM 0 HE21 GLN A 52 4.815 2.540 -15.316 1.00 0.00 H new ATOM 0 HE22 GLN A 52 5.847 3.269 -14.081 1.00 0.00 H new ATOM 737 N TYR A 53 -0.377 0.757 -11.729 1.00 0.00 N ATOM 738 CA TYR A 53 -1.547 1.071 -10.917 1.00 0.00 C ATOM 739 C TYR A 53 -1.505 2.519 -10.438 1.00 0.00 C ATOM 740 O TYR A 53 -0.432 3.107 -10.297 1.00 0.00 O ATOM 741 CB TYR A 53 -1.629 0.127 -9.716 1.00 0.00 C ATOM 742 CG TYR A 53 -1.430 -1.328 -10.075 1.00 0.00 C ATOM 743 CD1 TYR A 53 -2.130 -1.906 -11.127 1.00 0.00 C ATOM 744 CD2 TYR A 53 -0.544 -2.126 -9.362 1.00 0.00 C ATOM 745 CE1 TYR A 53 -1.953 -3.235 -11.459 1.00 0.00 C ATOM 746 CE2 TYR A 53 -0.359 -3.455 -9.687 1.00 0.00 C ATOM 747 CZ TYR A 53 -1.066 -4.006 -10.736 1.00 0.00 C ATOM 748 OH TYR A 53 -0.886 -5.330 -11.062 1.00 0.00 O ATOM 0 H TYR A 53 0.449 0.491 -11.193 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.434 0.938 -11.537 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -0.876 0.418 -8.984 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.601 0.245 -9.238 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -2.825 -1.305 -11.695 1.00 0.00 H new ATOM 0 HD2 TYR A 53 0.010 -1.699 -8.539 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -2.506 -3.668 -12.280 1.00 0.00 H new ATOM 0 HE2 TYR A 53 0.335 -4.060 -9.123 1.00 0.00 H new ATOM 0 HH TYR A 53 -1.201 -5.894 -10.325 1.00 0.00 H new ATOM 758 N TYR A 54 -2.679 3.087 -10.189 1.00 0.00 N ATOM 759 CA TYR A 54 -2.779 4.467 -9.728 1.00 0.00 C ATOM 760 C TYR A 54 -3.973 4.644 -8.795 1.00 0.00 C ATOM 761 O TYR A 54 -5.097 4.267 -9.127 1.00 0.00 O ATOM 762 CB TYR A 54 -2.902 5.418 -10.919 1.00 0.00 C ATOM 763 CG TYR A 54 -1.672 5.450 -11.798 1.00 0.00 C ATOM 764 CD1 TYR A 54 -1.465 4.483 -12.773 1.00 0.00 C ATOM 765 CD2 TYR A 54 -0.717 6.448 -11.652 1.00 0.00 C ATOM 766 CE1 TYR A 54 -0.343 4.508 -13.578 1.00 0.00 C ATOM 767 CE2 TYR A 54 0.408 6.482 -12.453 1.00 0.00 C ATOM 768 CZ TYR A 54 0.591 5.510 -13.414 1.00 0.00 C ATOM 769 OH TYR A 54 1.711 5.540 -14.214 1.00 0.00 O ATOM 0 H TYR A 54 -3.576 2.613 -10.299 1.00 0.00 H new ATOM 0 HA TYR A 54 -1.870 4.705 -9.175 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -3.761 5.123 -11.521 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -3.101 6.424 -10.551 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -2.194 3.697 -12.904 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -0.856 7.210 -10.900 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -0.198 3.748 -14.331 1.00 0.00 H new ATOM 0 HE2 TYR A 54 1.140 7.266 -12.327 1.00 0.00 H new ATOM 0 HH TYR A 54 2.266 6.310 -13.970 1.00 0.00 H new ATOM 779 N CYS A 55 -3.721 5.223 -7.626 1.00 0.00 N ATOM 780 CA CYS A 55 -4.773 5.452 -6.643 1.00 0.00 C ATOM 781 C CYS A 55 -5.815 6.430 -7.179 1.00 0.00 C ATOM 782 O CYS A 55 -5.511 7.282 -8.014 1.00 0.00 O ATOM 783 CB CYS A 55 -4.175 5.991 -5.341 1.00 0.00 C ATOM 784 SG CYS A 55 -3.535 7.691 -5.464 1.00 0.00 S ATOM 0 H CYS A 55 -2.797 5.542 -7.336 1.00 0.00 H new ATOM 0 HA CYS A 55 -5.263 4.499 -6.444 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -4.937 5.957 -4.562 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -3.366 5.332 -5.025 1.00 0.00 H new ATOM 789 N VAL A 56 -7.045 6.300 -6.694 1.00 0.00 N ATOM 790 CA VAL A 56 -8.132 7.172 -7.122 1.00 0.00 C ATOM 791 C VAL A 56 -7.761 8.640 -6.946 1.00 0.00 C ATOM 792 O VAL A 56 -8.311 9.515 -7.616 1.00 0.00 O ATOM 793 CB VAL A 56 -9.426 6.883 -6.339 1.00 0.00 C ATOM 794 CG1 VAL A 56 -9.167 6.940 -4.841 1.00 0.00 C ATOM 795 CG2 VAL A 56 -10.520 7.863 -6.736 1.00 0.00 C ATOM 0 H VAL A 56 -7.314 5.599 -6.004 1.00 0.00 H new ATOM 0 HA VAL A 56 -8.303 6.968 -8.179 1.00 0.00 H new ATOM 0 HB VAL A 56 -9.763 5.877 -6.588 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -10.093 6.733 -4.304 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -8.418 6.195 -4.573 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -8.805 7.932 -4.572 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -11.427 7.644 -6.173 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -10.194 8.880 -6.518 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -10.724 7.768 -7.803 1.00 0.00 H new ATOM 805 N ASP A 57 -6.825 8.904 -6.041 1.00 0.00 N ATOM 806 CA ASP A 57 -6.379 10.266 -5.777 1.00 0.00 C ATOM 807 C ASP A 57 -5.392 10.731 -6.843 1.00 0.00 C ATOM 808 O ASP A 57 -5.261 11.928 -7.104 1.00 0.00 O ATOM 809 CB ASP A 57 -5.733 10.355 -4.393 1.00 0.00 C ATOM 810 CG ASP A 57 -6.730 10.719 -3.311 1.00 0.00 C ATOM 811 OD1 ASP A 57 -7.773 10.039 -3.212 1.00 0.00 O ATOM 812 OD2 ASP A 57 -6.469 11.684 -2.562 1.00 0.00 O ATOM 0 H ASP A 57 -6.360 8.192 -5.478 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.251 10.919 -5.805 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -5.270 9.399 -4.149 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.937 11.099 -4.414 1.00 0.00 H new ATOM 817 N CYS A 58 -4.699 9.778 -7.456 1.00 0.00 N ATOM 818 CA CYS A 58 -3.722 10.088 -8.493 1.00 0.00 C ATOM 819 C CYS A 58 -4.356 10.008 -9.879 1.00 0.00 C ATOM 820 O CYS A 58 -4.275 10.951 -10.666 1.00 0.00 O ATOM 821 CB CYS A 58 -2.534 9.129 -8.408 1.00 0.00 C ATOM 822 SG CYS A 58 -1.381 9.493 -7.044 1.00 0.00 S ATOM 0 H CYS A 58 -4.796 8.783 -7.252 1.00 0.00 H new ATOM 0 HA CYS A 58 -3.370 11.107 -8.332 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -2.909 8.112 -8.291 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -1.987 9.161 -9.350 1.00 0.00 H new ATOM 827 N TYR A 59 -4.987 8.876 -10.169 1.00 0.00 N ATOM 828 CA TYR A 59 -5.634 8.670 -11.460 1.00 0.00 C ATOM 829 C TYR A 59 -6.428 9.905 -11.875 1.00 0.00 C ATOM 830 O TYR A 59 -6.341 10.361 -13.015 1.00 0.00 O ATOM 831 CB TYR A 59 -6.557 7.452 -11.404 1.00 0.00 C ATOM 832 CG TYR A 59 -6.931 6.913 -12.766 1.00 0.00 C ATOM 833 CD1 TYR A 59 -7.996 7.450 -13.479 1.00 0.00 C ATOM 834 CD2 TYR A 59 -6.220 5.867 -13.341 1.00 0.00 C ATOM 835 CE1 TYR A 59 -8.342 6.960 -14.723 1.00 0.00 C ATOM 836 CE2 TYR A 59 -6.558 5.371 -14.585 1.00 0.00 C ATOM 837 CZ TYR A 59 -7.620 5.921 -15.272 1.00 0.00 C ATOM 838 OH TYR A 59 -7.961 5.430 -16.512 1.00 0.00 O ATOM 0 H TYR A 59 -5.065 8.087 -9.528 1.00 0.00 H new ATOM 0 HA TYR A 59 -4.856 8.494 -12.203 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -6.069 6.663 -10.832 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -7.466 7.720 -10.866 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -8.563 8.265 -13.053 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -5.388 5.434 -12.806 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -9.174 7.388 -15.263 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -5.994 4.557 -15.017 1.00 0.00 H new ATOM 0 HH TYR A 59 -7.353 4.701 -16.754 1.00 0.00 H new ATOM 848 N LYS A 60 -7.203 10.444 -10.939 1.00 0.00 N ATOM 849 CA LYS A 60 -8.012 11.627 -11.203 1.00 0.00 C ATOM 850 C LYS A 60 -7.135 12.805 -11.616 1.00 0.00 C ATOM 851 O LYS A 60 -7.510 13.598 -12.478 1.00 0.00 O ATOM 852 CB LYS A 60 -8.831 11.997 -9.964 1.00 0.00 C ATOM 853 CG LYS A 60 -8.003 12.609 -8.848 1.00 0.00 C ATOM 854 CD LYS A 60 -8.764 12.625 -7.533 1.00 0.00 C ATOM 855 CE LYS A 60 -9.689 13.829 -7.438 1.00 0.00 C ATOM 856 NZ LYS A 60 -10.478 13.824 -6.175 1.00 0.00 N ATOM 0 H LYS A 60 -7.287 10.079 -9.990 1.00 0.00 H new ATOM 0 HA LYS A 60 -8.691 11.396 -12.024 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -9.613 12.700 -10.252 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -9.329 11.103 -9.588 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -7.079 12.044 -8.728 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -7.721 13.627 -9.119 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -9.347 11.709 -7.438 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -8.058 12.641 -6.703 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -9.100 14.745 -7.495 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -10.368 13.833 -8.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -11.096 14.660 -6.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -11.059 12.963 -6.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -9.831 13.846 -5.361 1.00 0.00 H new ATOM 870 N ASN A 61 -5.965 12.912 -10.994 1.00 0.00 N ATOM 871 CA ASN A 61 -5.035 13.993 -11.298 1.00 0.00 C ATOM 872 C ASN A 61 -4.375 13.778 -12.657 1.00 0.00 C ATOM 873 O ASN A 61 -4.313 14.691 -13.480 1.00 0.00 O ATOM 874 CB ASN A 61 -3.964 14.094 -10.209 1.00 0.00 C ATOM 875 CG ASN A 61 -4.381 15.005 -9.071 1.00 0.00 C ATOM 876 OD1 ASN A 61 -4.847 16.122 -9.294 1.00 0.00 O ATOM 877 ND2 ASN A 61 -4.214 14.529 -7.842 1.00 0.00 N ATOM 0 H ASN A 61 -5.639 12.264 -10.277 1.00 0.00 H new ATOM 0 HA ASN A 61 -5.599 14.925 -11.332 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -3.754 13.099 -9.816 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -3.038 14.465 -10.647 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -4.476 15.096 -7.036 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -3.824 13.597 -7.705 1.00 0.00 H new ATOM 884 N PHE A 62 -3.885 12.564 -12.885 1.00 0.00 N ATOM 885 CA PHE A 62 -3.230 12.227 -14.143 1.00 0.00 C ATOM 886 C PHE A 62 -4.176 12.441 -15.322 1.00 0.00 C ATOM 887 O PHE A 62 -3.826 13.100 -16.301 1.00 0.00 O ATOM 888 CB PHE A 62 -2.747 10.776 -14.119 1.00 0.00 C ATOM 889 CG PHE A 62 -2.217 10.299 -15.441 1.00 0.00 C ATOM 890 CD1 PHE A 62 -0.917 10.584 -15.826 1.00 0.00 C ATOM 891 CD2 PHE A 62 -3.019 9.565 -16.300 1.00 0.00 C ATOM 892 CE1 PHE A 62 -0.426 10.146 -17.041 1.00 0.00 C ATOM 893 CE2 PHE A 62 -2.534 9.124 -17.516 1.00 0.00 C ATOM 894 CZ PHE A 62 -1.236 9.416 -17.888 1.00 0.00 C ATOM 0 H PHE A 62 -3.929 11.797 -12.214 1.00 0.00 H new ATOM 0 HA PHE A 62 -2.370 12.886 -14.264 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -1.966 10.674 -13.365 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -3.572 10.132 -13.813 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -0.279 11.156 -15.168 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -4.035 9.335 -16.016 1.00 0.00 H new ATOM 0 HE1 PHE A 62 0.590 10.374 -17.328 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -3.169 8.551 -18.175 1.00 0.00 H new ATOM 0 HZ PHE A 62 -0.856 9.074 -18.839 1.00 0.00 H new ATOM 904 N VAL A 63 -5.375 11.877 -15.221 1.00 0.00 N ATOM 905 CA VAL A 63 -6.372 12.005 -16.277 1.00 0.00 C ATOM 906 C VAL A 63 -6.810 13.456 -16.446 1.00 0.00 C ATOM 907 O VAL A 63 -6.968 13.941 -17.567 1.00 0.00 O ATOM 908 CB VAL A 63 -7.611 11.137 -15.988 1.00 0.00 C ATOM 909 CG1 VAL A 63 -7.223 9.669 -15.891 1.00 0.00 C ATOM 910 CG2 VAL A 63 -8.301 11.600 -14.714 1.00 0.00 C ATOM 0 H VAL A 63 -5.680 11.327 -14.418 1.00 0.00 H new ATOM 0 HA VAL A 63 -5.903 11.660 -17.198 1.00 0.00 H new ATOM 0 HB VAL A 63 -8.313 11.249 -16.815 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -8.111 9.071 -15.686 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -6.778 9.347 -16.832 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -6.502 9.536 -15.084 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -9.174 10.975 -14.526 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -7.609 11.519 -13.876 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -8.615 12.638 -14.827 1.00 0.00 H new ATOM 920 N SER A 64 -7.005 14.144 -15.326 1.00 0.00 N ATOM 921 CA SER A 64 -7.428 15.539 -15.350 1.00 0.00 C ATOM 922 C SER A 64 -6.243 16.462 -15.616 1.00 0.00 C ATOM 923 O SER A 64 -5.192 16.339 -14.988 1.00 0.00 O ATOM 924 CB SER A 64 -8.093 15.915 -14.024 1.00 0.00 C ATOM 925 OG SER A 64 -8.411 17.296 -13.986 1.00 0.00 O ATOM 0 H SER A 64 -6.877 13.758 -14.391 1.00 0.00 H new ATOM 0 HA SER A 64 -8.149 15.660 -16.158 1.00 0.00 H new ATOM 0 HB2 SER A 64 -9.000 15.326 -13.889 1.00 0.00 H new ATOM 0 HB3 SER A 64 -7.427 15.669 -13.197 1.00 0.00 H new ATOM 0 HG SER A 64 -8.836 17.510 -13.129 1.00 0.00 H new ATOM 931 N GLY A 65 -6.420 17.388 -16.554 1.00 0.00 N ATOM 932 CA GLY A 65 -5.358 18.319 -16.888 1.00 0.00 C ATOM 933 C GLY A 65 -5.800 19.366 -17.891 1.00 0.00 C ATOM 934 O GLY A 65 -5.742 19.159 -19.103 1.00 0.00 O ATOM 0 H GLY A 65 -7.280 17.510 -17.088 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -5.013 18.813 -15.980 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -4.509 17.768 -17.293 1.00 0.00 H new ATOM 938 N PRO A 66 -6.255 20.521 -17.384 1.00 0.00 N ATOM 939 CA PRO A 66 -6.718 21.628 -18.227 1.00 0.00 C ATOM 940 C PRO A 66 -5.576 22.297 -18.985 1.00 0.00 C ATOM 941 O PRO A 66 -5.784 22.887 -20.044 1.00 0.00 O ATOM 942 CB PRO A 66 -7.338 22.603 -17.223 1.00 0.00 C ATOM 943 CG PRO A 66 -6.647 22.311 -15.936 1.00 0.00 C ATOM 944 CD PRO A 66 -6.352 20.837 -15.949 1.00 0.00 C ATOM 0 HA PRO A 66 -7.411 21.291 -18.998 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -7.184 23.638 -17.529 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -8.414 22.452 -17.138 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -5.729 22.892 -15.846 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -7.277 22.575 -15.086 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -5.425 20.608 -15.424 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -7.143 20.265 -15.464 1.00 0.00 H new ATOM 952 N SER A 67 -4.370 22.200 -18.435 1.00 0.00 N ATOM 953 CA SER A 67 -3.196 22.799 -19.057 1.00 0.00 C ATOM 954 C SER A 67 -2.219 21.723 -19.523 1.00 0.00 C ATOM 955 O SER A 67 -1.784 21.720 -20.674 1.00 0.00 O ATOM 956 CB SER A 67 -2.500 23.746 -18.078 1.00 0.00 C ATOM 957 OG SER A 67 -2.230 23.098 -16.847 1.00 0.00 O ATOM 0 H SER A 67 -4.181 21.712 -17.560 1.00 0.00 H new ATOM 0 HA SER A 67 -3.527 23.367 -19.927 1.00 0.00 H new ATOM 0 HB2 SER A 67 -1.569 24.106 -18.515 1.00 0.00 H new ATOM 0 HB3 SER A 67 -3.128 24.619 -17.903 1.00 0.00 H new ATOM 0 HG SER A 67 -1.783 23.724 -16.239 1.00 0.00 H new ATOM 963 N SER A 68 -1.879 20.810 -18.618 1.00 0.00 N ATOM 964 CA SER A 68 -0.951 19.730 -18.934 1.00 0.00 C ATOM 965 C SER A 68 -1.389 18.988 -20.193 1.00 0.00 C ATOM 966 O SER A 68 -2.357 18.229 -20.175 1.00 0.00 O ATOM 967 CB SER A 68 -0.855 18.753 -17.760 1.00 0.00 C ATOM 968 OG SER A 68 -2.139 18.311 -17.357 1.00 0.00 O ATOM 0 H SER A 68 -2.232 20.797 -17.661 1.00 0.00 H new ATOM 0 HA SER A 68 0.030 20.168 -19.115 1.00 0.00 H new ATOM 0 HB2 SER A 68 -0.245 17.896 -18.045 1.00 0.00 H new ATOM 0 HB3 SER A 68 -0.354 19.236 -16.921 1.00 0.00 H new ATOM 0 HG SER A 68 -2.634 17.987 -18.139 1.00 0.00 H new ATOM 974 N GLY A 69 -0.667 19.213 -21.286 1.00 0.00 N ATOM 975 CA GLY A 69 -0.996 18.560 -22.540 1.00 0.00 C ATOM 976 C GLY A 69 -0.970 17.048 -22.429 1.00 0.00 C ATOM 977 O GLY A 69 -1.795 16.388 -23.059 1.00 0.00 O ATOM 0 H GLY A 69 0.140 19.836 -21.326 1.00 0.00 H new ATOM 0 HA2 GLY A 69 -1.986 18.881 -22.865 1.00 0.00 H new ATOM 0 HA3 GLY A 69 -0.290 18.877 -23.308 1.00 0.00 H new TER 981 GLY A 69 HETATM 982 ZN ZN A 201 7.360 -6.001 -0.622 1.00 0.00 ZN HETATM 983 ZN ZN A 401 -1.245 7.939 -5.347 1.00 0.00 ZN