USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 359 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASP N :NH3+ 161:sc= -0.0601 (180deg=-0.543) USER MOD Single : A 5 THR OG1 : rot 176:sc= 1.32 USER MOD Single : A 6 ASN : amide:sc= 2.6 K(o=2.6,f=-5.9!) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0308 USER MOD Single : A 12 LYS NZ :NH3+ -170:sc= 0.69 (180deg=0.398) USER MOD Single : A 15 LYS NZ :NH3+ -114:sc= 0.327! (180deg=-0.303!) USER MOD Single : A 16 TYR OH : rot -88:sc= 0.00673 USER MOD Single : A 18 SER OG : rot 81:sc= 1.33 USER MOD Single : A 22 THR OG1 : rot 113:sc= 1.28 USER MOD Single : A 29 SER OG : rot -73:sc= 0.769 USER MOD Single : A 33 ASN : amide:sc= -1.4 K(o=-1.4,f=-3.5!) USER MOD Single : A 35 LYS NZ :NH3+ -120:sc= 0.62 (180deg=-2.72) USER MOD Single : A 40 ASN : amide:sc= 0 K(o=0,f=-1.6) USER MOD Single : A 47 TYR OH : rot -97:sc= 0.678 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 0.769 12.253 8.064 1.00 0.00 N ATOM 2 CA ASP A 1 0.339 11.867 6.721 1.00 0.00 C ATOM 3 C ASP A 1 1.424 11.072 6.027 1.00 0.00 C ATOM 4 O ASP A 1 1.604 11.131 4.810 1.00 0.00 O ATOM 5 CB ASP A 1 -0.032 13.109 5.899 1.00 0.00 C ATOM 6 CG ASP A 1 1.083 14.146 5.855 1.00 0.00 C ATOM 7 OD1 ASP A 1 2.125 13.893 5.208 1.00 0.00 O ATOM 8 OD2 ASP A 1 0.924 15.209 6.490 1.00 0.00 O ATOM 0 H1 ASP A 1 0.184 13.043 8.402 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.664 11.443 8.708 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.766 12.547 8.038 1.00 0.00 H new ATOM 0 HA ASP A 1 -0.546 11.237 6.808 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.279 12.805 4.882 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -0.928 13.564 6.322 1.00 0.00 H new ATOM 14 N ARG A 2 2.133 10.311 6.828 1.00 0.00 N ATOM 15 CA ARG A 2 3.217 9.475 6.336 1.00 0.00 C ATOM 16 C ARG A 2 3.108 8.071 6.911 1.00 0.00 C ATOM 17 O ARG A 2 2.835 7.896 8.098 1.00 0.00 O ATOM 18 CB ARG A 2 4.583 10.061 6.723 1.00 0.00 C ATOM 19 CG ARG A 2 4.703 11.570 6.553 1.00 0.00 C ATOM 20 CD ARG A 2 4.628 12.002 5.096 1.00 0.00 C ATOM 21 NE ARG A 2 5.756 11.510 4.303 1.00 0.00 N ATOM 22 CZ ARG A 2 6.137 12.061 3.150 1.00 0.00 C ATOM 23 NH1 ARG A 2 5.522 13.148 2.701 1.00 0.00 N ATOM 24 NH2 ARG A 2 7.138 11.537 2.450 1.00 0.00 N ATOM 0 H ARG A 2 1.980 10.250 7.835 1.00 0.00 H new ATOM 0 HA ARG A 2 3.136 9.438 5.250 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.789 9.809 7.763 1.00 0.00 H new ATOM 0 HB3 ARG A 2 5.353 9.579 6.120 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.908 12.060 7.115 1.00 0.00 H new ATOM 0 HG3 ARG A 2 5.648 11.906 6.980 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.697 11.639 4.661 1.00 0.00 H new ATOM 0 HD3 ARG A 2 4.600 13.090 5.045 1.00 0.00 H new ATOM 0 HE ARG A 2 6.277 10.705 4.650 1.00 0.00 H new ATOM 0 HH11 ARG A 2 4.759 13.561 3.238 1.00 0.00 H new ATOM 0 HH12 ARG A 2 5.812 13.571 1.819 1.00 0.00 H new ATOM 0 HH21 ARG A 2 7.621 10.707 2.794 1.00 0.00 H new ATOM 0 HH22 ARG A 2 7.423 11.965 1.569 1.00 0.00 H new ATOM 37 N ILE A 3 3.349 7.076 6.074 1.00 0.00 N ATOM 38 CA ILE A 3 3.308 5.688 6.501 1.00 0.00 C ATOM 39 C ILE A 3 4.349 4.884 5.742 1.00 0.00 C ATOM 40 O ILE A 3 4.421 4.931 4.516 1.00 0.00 O ATOM 41 CB ILE A 3 1.906 5.058 6.329 1.00 0.00 C ATOM 42 CG1 ILE A 3 1.952 3.551 6.615 1.00 0.00 C ATOM 43 CG2 ILE A 3 1.345 5.332 4.938 1.00 0.00 C ATOM 44 CD1 ILE A 3 0.598 2.874 6.557 1.00 0.00 C ATOM 0 H ILE A 3 3.577 7.206 5.088 1.00 0.00 H new ATOM 0 HA ILE A 3 3.535 5.666 7.567 1.00 0.00 H new ATOM 0 HB ILE A 3 1.237 5.523 7.053 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.617 3.074 5.895 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.385 3.391 7.602 1.00 0.00 H new ATOM 0 HG21 ILE A 3 0.359 4.877 4.847 1.00 0.00 H new ATOM 0 HG22 ILE A 3 1.264 6.408 4.784 1.00 0.00 H new ATOM 0 HG23 ILE A 3 2.011 4.907 4.187 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.713 1.811 6.770 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.065 3.323 7.297 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.170 3.001 5.562 1.00 0.00 H new ATOM 56 N ALA A 4 5.164 4.162 6.486 1.00 0.00 N ATOM 57 CA ALA A 4 6.220 3.355 5.897 1.00 0.00 C ATOM 58 C ALA A 4 5.753 1.924 5.676 1.00 0.00 C ATOM 59 O ALA A 4 5.433 1.213 6.629 1.00 0.00 O ATOM 60 CB ALA A 4 7.458 3.383 6.780 1.00 0.00 C ATOM 0 H ALA A 4 5.116 4.116 7.504 1.00 0.00 H new ATOM 0 HA ALA A 4 6.474 3.779 4.925 1.00 0.00 H new ATOM 0 HB1 ALA A 4 8.241 2.775 6.328 1.00 0.00 H new ATOM 0 HB2 ALA A 4 7.809 4.410 6.882 1.00 0.00 H new ATOM 0 HB3 ALA A 4 7.212 2.984 7.764 1.00 0.00 H new ATOM 66 N THR A 5 5.721 1.515 4.416 1.00 0.00 N ATOM 67 CA THR A 5 5.301 0.173 4.042 1.00 0.00 C ATOM 68 C THR A 5 5.366 0.026 2.523 1.00 0.00 C ATOM 69 O THR A 5 6.055 0.793 1.853 1.00 0.00 O ATOM 70 CB THR A 5 3.867 -0.136 4.561 1.00 0.00 C ATOM 71 OG1 THR A 5 3.542 -1.515 4.340 1.00 0.00 O ATOM 72 CG2 THR A 5 2.825 0.753 3.889 1.00 0.00 C ATOM 0 H THR A 5 5.985 2.103 3.626 1.00 0.00 H new ATOM 0 HA THR A 5 5.977 -0.546 4.505 1.00 0.00 H new ATOM 0 HB THR A 5 3.853 0.072 5.631 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.663 -1.710 4.728 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.835 0.510 4.276 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.049 1.799 4.099 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.845 0.587 2.812 1.00 0.00 H new ATOM 80 N ASN A 6 4.637 -0.937 1.996 1.00 0.00 N ATOM 81 CA ASN A 6 4.581 -1.181 0.563 1.00 0.00 C ATOM 82 C ASN A 6 3.182 -1.657 0.189 1.00 0.00 C ATOM 83 O ASN A 6 2.259 -1.539 0.991 1.00 0.00 O ATOM 84 CB ASN A 6 5.650 -2.201 0.133 1.00 0.00 C ATOM 85 CG ASN A 6 5.599 -3.498 0.922 1.00 0.00 C ATOM 86 OD1 ASN A 6 4.635 -4.261 0.835 1.00 0.00 O ATOM 87 ND2 ASN A 6 6.642 -3.758 1.695 1.00 0.00 N ATOM 0 H ASN A 6 4.064 -1.576 2.548 1.00 0.00 H new ATOM 0 HA ASN A 6 4.793 -0.252 0.033 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.523 -2.424 -0.926 1.00 0.00 H new ATOM 0 HB3 ASN A 6 6.637 -1.753 0.249 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.667 -4.616 2.246 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.420 -3.100 1.739 1.00 0.00 H new ATOM 94 N CYS A 7 3.018 -2.165 -1.024 1.00 0.00 N ATOM 95 CA CYS A 7 1.711 -2.622 -1.482 1.00 0.00 C ATOM 96 C CYS A 7 1.245 -3.856 -0.702 1.00 0.00 C ATOM 97 O CYS A 7 0.163 -3.862 -0.119 1.00 0.00 O ATOM 98 CB CYS A 7 1.762 -2.947 -2.979 1.00 0.00 C ATOM 99 SG CYS A 7 2.949 -1.933 -3.930 1.00 0.00 S ATOM 0 H CYS A 7 3.768 -2.271 -1.707 1.00 0.00 H new ATOM 0 HA CYS A 7 0.997 -1.818 -1.306 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.021 -3.999 -3.102 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.767 -2.812 -3.402 1.00 0.00 H new ATOM 104 N CYS A 8 2.063 -4.903 -0.714 1.00 0.00 N ATOM 105 CA CYS A 8 1.732 -6.158 -0.042 1.00 0.00 C ATOM 106 C CYS A 8 1.480 -5.961 1.452 1.00 0.00 C ATOM 107 O CYS A 8 0.471 -6.423 1.985 1.00 0.00 O ATOM 108 CB CYS A 8 2.863 -7.164 -0.256 1.00 0.00 C ATOM 109 SG CYS A 8 2.366 -8.919 -0.155 1.00 0.00 S ATOM 0 H CYS A 8 2.968 -4.908 -1.185 1.00 0.00 H new ATOM 0 HA CYS A 8 0.808 -6.538 -0.478 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.309 -6.984 -1.234 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.639 -6.979 0.487 1.00 0.00 H new ATOM 114 N ALA A 9 2.397 -5.276 2.127 1.00 0.00 N ATOM 115 CA ALA A 9 2.267 -5.032 3.561 1.00 0.00 C ATOM 116 C ALA A 9 1.369 -3.831 3.849 1.00 0.00 C ATOM 117 O ALA A 9 1.472 -3.204 4.907 1.00 0.00 O ATOM 118 CB ALA A 9 3.641 -4.836 4.185 1.00 0.00 C ATOM 0 H ALA A 9 3.237 -4.880 1.706 1.00 0.00 H new ATOM 0 HA ALA A 9 1.795 -5.906 4.009 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.532 -4.655 5.254 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.243 -5.731 4.028 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.133 -3.982 3.720 1.00 0.00 H new ATOM 124 N GLY A 10 0.489 -3.522 2.910 1.00 0.00 N ATOM 125 CA GLY A 10 -0.418 -2.410 3.076 1.00 0.00 C ATOM 126 C GLY A 10 -1.785 -2.855 3.556 1.00 0.00 C ATOM 127 O GLY A 10 -1.913 -3.495 4.601 1.00 0.00 O ATOM 0 H GLY A 10 0.388 -4.027 2.030 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.004 -1.702 3.790 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.521 -1.883 2.128 1.00 0.00 H new ATOM 131 N THR A 11 -2.809 -2.517 2.789 1.00 0.00 N ATOM 132 CA THR A 11 -4.175 -2.877 3.124 1.00 0.00 C ATOM 133 C THR A 11 -5.002 -3.015 1.848 1.00 0.00 C ATOM 134 O THR A 11 -4.896 -2.185 0.944 1.00 0.00 O ATOM 135 CB THR A 11 -4.824 -1.819 4.045 1.00 0.00 C ATOM 136 OG1 THR A 11 -4.028 -1.637 5.222 1.00 0.00 O ATOM 137 CG2 THR A 11 -6.235 -2.229 4.448 1.00 0.00 C ATOM 0 H THR A 11 -2.717 -1.988 1.922 1.00 0.00 H new ATOM 0 HA THR A 11 -4.152 -3.828 3.656 1.00 0.00 H new ATOM 0 HB THR A 11 -4.880 -0.883 3.490 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.446 -0.964 5.799 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.665 -1.465 5.096 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.851 -2.337 3.556 1.00 0.00 H new ATOM 0 HG23 THR A 11 -6.199 -3.179 4.982 1.00 0.00 H new ATOM 145 N LYS A 12 -5.814 -4.068 1.781 1.00 0.00 N ATOM 146 CA LYS A 12 -6.657 -4.331 0.617 1.00 0.00 C ATOM 147 C LYS A 12 -7.523 -3.120 0.276 1.00 0.00 C ATOM 148 O LYS A 12 -8.226 -2.587 1.134 1.00 0.00 O ATOM 149 CB LYS A 12 -7.558 -5.540 0.890 1.00 0.00 C ATOM 150 CG LYS A 12 -8.437 -5.933 -0.288 1.00 0.00 C ATOM 151 CD LYS A 12 -9.620 -6.776 0.162 1.00 0.00 C ATOM 152 CE LYS A 12 -10.447 -7.265 -1.016 1.00 0.00 C ATOM 153 NZ LYS A 12 -9.762 -8.354 -1.762 1.00 0.00 N ATOM 0 H LYS A 12 -5.906 -4.758 2.526 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.005 -4.539 -0.231 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.934 -6.391 1.165 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.194 -5.320 1.748 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.798 -5.036 -0.791 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.846 -6.490 -1.015 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.260 -7.632 0.733 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -10.251 -6.190 0.830 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -11.413 -7.622 -0.658 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -10.645 -6.432 -1.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.273 -8.543 -2.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.787 -8.066 -1.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.747 -9.216 -1.181 1.00 0.00 H new ATOM 166 N GLY A 13 -7.471 -2.695 -0.981 1.00 0.00 N ATOM 167 CA GLY A 13 -8.260 -1.557 -1.415 1.00 0.00 C ATOM 168 C GLY A 13 -7.590 -0.225 -1.141 1.00 0.00 C ATOM 169 O GLY A 13 -7.794 0.740 -1.884 1.00 0.00 O ATOM 0 H GLY A 13 -6.896 -3.119 -1.709 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.455 -1.645 -2.484 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.227 -1.580 -0.912 1.00 0.00 H new ATOM 173 N CYS A 14 -6.797 -0.166 -0.078 1.00 0.00 N ATOM 174 CA CYS A 14 -6.097 1.058 0.293 1.00 0.00 C ATOM 175 C CYS A 14 -5.146 1.473 -0.821 1.00 0.00 C ATOM 176 O CYS A 14 -4.272 0.708 -1.222 1.00 0.00 O ATOM 177 CB CYS A 14 -5.328 0.858 1.598 1.00 0.00 C ATOM 178 SG CYS A 14 -4.568 2.376 2.256 1.00 0.00 S ATOM 0 H CYS A 14 -6.622 -0.955 0.545 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.832 1.849 0.443 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.006 0.450 2.348 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.547 0.115 1.436 1.00 0.00 H new ATOM 183 N LYS A 15 -5.338 2.680 -1.321 1.00 0.00 N ATOM 184 CA LYS A 15 -4.513 3.202 -2.402 1.00 0.00 C ATOM 185 C LYS A 15 -3.333 3.992 -1.849 1.00 0.00 C ATOM 186 O LYS A 15 -3.515 5.048 -1.248 1.00 0.00 O ATOM 187 CB LYS A 15 -5.363 4.093 -3.313 1.00 0.00 C ATOM 188 CG LYS A 15 -6.560 3.384 -3.934 1.00 0.00 C ATOM 189 CD LYS A 15 -6.136 2.434 -5.044 1.00 0.00 C ATOM 190 CE LYS A 15 -7.324 1.676 -5.622 1.00 0.00 C ATOM 191 NZ LYS A 15 -7.886 0.689 -4.659 1.00 0.00 N ATOM 0 H LYS A 15 -6.061 3.322 -0.996 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.121 2.364 -2.978 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.719 4.948 -2.738 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.732 4.485 -4.111 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.094 2.828 -3.163 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.254 4.123 -4.333 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.643 2.997 -5.837 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.405 1.724 -4.656 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.101 2.385 -5.907 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.015 1.159 -6.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.737 -0.274 -5.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.410 0.790 -3.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.905 0.860 -4.541 1.00 0.00 H new ATOM 204 N TYR A 16 -2.125 3.485 -2.054 1.00 0.00 N ATOM 205 CA TYR A 16 -0.928 4.159 -1.572 1.00 0.00 C ATOM 206 C TYR A 16 -0.306 5.013 -2.669 1.00 0.00 C ATOM 207 O TYR A 16 -0.147 4.574 -3.814 1.00 0.00 O ATOM 208 CB TYR A 16 0.092 3.151 -1.031 1.00 0.00 C ATOM 209 CG TYR A 16 -0.396 2.403 0.191 1.00 0.00 C ATOM 210 CD1 TYR A 16 -1.273 1.332 0.071 1.00 0.00 C ATOM 211 CD2 TYR A 16 0.017 2.774 1.463 1.00 0.00 C ATOM 212 CE1 TYR A 16 -1.724 0.654 1.185 1.00 0.00 C ATOM 213 CE2 TYR A 16 -0.433 2.102 2.583 1.00 0.00 C ATOM 214 CZ TYR A 16 -1.304 1.044 2.438 1.00 0.00 C ATOM 215 OH TYR A 16 -1.761 0.375 3.548 1.00 0.00 O ATOM 0 H TYR A 16 -1.948 2.611 -2.550 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.223 4.815 -0.753 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.334 2.433 -1.815 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.015 3.676 -0.783 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.607 1.025 -0.909 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.701 3.601 1.579 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.403 -0.179 1.075 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.104 2.404 3.566 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.602 0.778 3.850 1.00 0.00 H new ATOM 225 N PHE A 17 0.035 6.239 -2.308 1.00 0.00 N ATOM 226 CA PHE A 17 0.631 7.185 -3.236 1.00 0.00 C ATOM 227 C PHE A 17 1.907 7.771 -2.649 1.00 0.00 C ATOM 228 O PHE A 17 2.150 7.707 -1.430 1.00 0.00 O ATOM 229 CB PHE A 17 -0.310 8.367 -3.530 1.00 0.00 C ATOM 230 CG PHE A 17 -1.632 8.044 -4.177 1.00 0.00 C ATOM 231 CD1 PHE A 17 -2.547 7.201 -3.572 1.00 0.00 C ATOM 232 CD2 PHE A 17 -1.968 8.625 -5.390 1.00 0.00 C ATOM 233 CE1 PHE A 17 -3.767 6.940 -4.164 1.00 0.00 C ATOM 234 CE2 PHE A 17 -3.184 8.365 -5.988 1.00 0.00 C ATOM 235 CZ PHE A 17 -4.087 7.523 -5.373 1.00 0.00 C ATOM 0 H PHE A 17 -0.093 6.606 -1.365 1.00 0.00 H new ATOM 0 HA PHE A 17 0.833 6.632 -4.154 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.510 8.883 -2.591 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.219 9.070 -4.173 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.304 6.741 -2.625 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.268 9.290 -5.874 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.471 6.279 -3.680 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.428 8.820 -6.936 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.041 7.321 -5.836 1.00 0.00 H new ATOM 245 N SER A 18 2.690 8.393 -3.508 1.00 0.00 N ATOM 246 CA SER A 18 3.894 9.058 -3.078 1.00 0.00 C ATOM 247 C SER A 18 3.562 10.503 -2.750 1.00 0.00 C ATOM 248 O SER A 18 2.569 11.050 -3.238 1.00 0.00 O ATOM 249 CB SER A 18 4.986 8.967 -4.139 1.00 0.00 C ATOM 250 OG SER A 18 4.432 8.850 -5.435 1.00 0.00 O ATOM 0 H SER A 18 2.509 8.449 -4.510 1.00 0.00 H new ATOM 0 HA SER A 18 4.281 8.565 -2.187 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.619 9.853 -4.090 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.624 8.107 -3.935 1.00 0.00 H new ATOM 0 HG SER A 18 4.164 9.736 -5.757 1.00 0.00 H new ATOM 256 N ASP A 19 4.378 11.107 -1.914 1.00 0.00 N ATOM 257 CA ASP A 19 4.173 12.491 -1.495 1.00 0.00 C ATOM 258 C ASP A 19 4.267 13.449 -2.666 1.00 0.00 C ATOM 259 O ASP A 19 3.706 14.544 -2.629 1.00 0.00 O ATOM 260 CB ASP A 19 5.154 12.882 -0.395 1.00 0.00 C ATOM 261 CG ASP A 19 6.611 12.595 -0.708 1.00 0.00 C ATOM 262 OD1 ASP A 19 6.909 12.067 -1.794 1.00 0.00 O ATOM 263 OD2 ASP A 19 7.457 12.869 0.173 1.00 0.00 O ATOM 0 H ASP A 19 5.199 10.663 -1.503 1.00 0.00 H new ATOM 0 HA ASP A 19 3.163 12.562 -1.091 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.044 13.947 -0.192 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.883 12.353 0.519 1.00 0.00 H new ATOM 268 N ASP A 20 4.965 13.020 -3.699 1.00 0.00 N ATOM 269 CA ASP A 20 5.123 13.829 -4.907 1.00 0.00 C ATOM 270 C ASP A 20 3.756 14.073 -5.558 1.00 0.00 C ATOM 271 O ASP A 20 3.513 15.133 -6.138 1.00 0.00 O ATOM 272 CB ASP A 20 6.082 13.161 -5.904 1.00 0.00 C ATOM 273 CG ASP A 20 5.405 12.137 -6.796 1.00 0.00 C ATOM 274 OD1 ASP A 20 4.760 11.211 -6.266 1.00 0.00 O ATOM 275 OD2 ASP A 20 5.517 12.252 -8.030 1.00 0.00 O ATOM 0 H ASP A 20 5.435 12.115 -3.733 1.00 0.00 H new ATOM 0 HA ASP A 20 5.557 14.787 -4.621 1.00 0.00 H new ATOM 0 HB2 ASP A 20 6.540 13.929 -6.527 1.00 0.00 H new ATOM 0 HB3 ASP A 20 6.888 12.676 -5.353 1.00 0.00 H new ATOM 280 N GLY A 21 2.866 13.087 -5.445 1.00 0.00 N ATOM 281 CA GLY A 21 1.536 13.209 -6.010 1.00 0.00 C ATOM 282 C GLY A 21 1.193 12.084 -6.970 1.00 0.00 C ATOM 283 O GLY A 21 0.072 12.013 -7.477 1.00 0.00 O ATOM 0 H GLY A 21 3.047 12.203 -4.969 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.804 13.225 -5.202 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.455 14.162 -6.533 1.00 0.00 H new ATOM 287 N THR A 22 2.152 11.209 -7.230 1.00 0.00 N ATOM 288 CA THR A 22 1.945 10.097 -8.145 1.00 0.00 C ATOM 289 C THR A 22 1.407 8.861 -7.416 1.00 0.00 C ATOM 290 O THR A 22 1.743 8.606 -6.258 1.00 0.00 O ATOM 291 CB THR A 22 3.256 9.744 -8.880 1.00 0.00 C ATOM 292 OG1 THR A 22 3.789 10.918 -9.505 1.00 0.00 O ATOM 293 CG2 THR A 22 3.035 8.674 -9.941 1.00 0.00 C ATOM 0 H THR A 22 3.085 11.248 -6.819 1.00 0.00 H new ATOM 0 HA THR A 22 1.200 10.412 -8.876 1.00 0.00 H new ATOM 0 HB THR A 22 3.956 9.355 -8.141 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.632 11.165 -9.072 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.980 8.452 -10.437 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.651 7.769 -9.470 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.315 9.034 -10.676 1.00 0.00 H new ATOM 301 N PHE A 23 0.576 8.091 -8.109 1.00 0.00 N ATOM 302 CA PHE A 23 0.007 6.875 -7.546 1.00 0.00 C ATOM 303 C PHE A 23 1.052 5.770 -7.569 1.00 0.00 C ATOM 304 O PHE A 23 1.676 5.520 -8.600 1.00 0.00 O ATOM 305 CB PHE A 23 -1.237 6.447 -8.334 1.00 0.00 C ATOM 306 CG PHE A 23 -1.841 5.142 -7.876 1.00 0.00 C ATOM 307 CD1 PHE A 23 -2.111 4.914 -6.535 1.00 0.00 C ATOM 308 CD2 PHE A 23 -2.139 4.146 -8.793 1.00 0.00 C ATOM 309 CE1 PHE A 23 -2.664 3.719 -6.119 1.00 0.00 C ATOM 310 CE2 PHE A 23 -2.693 2.949 -8.381 1.00 0.00 C ATOM 311 CZ PHE A 23 -2.956 2.736 -7.043 1.00 0.00 C ATOM 0 H PHE A 23 0.281 8.289 -9.065 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.293 7.067 -6.516 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.991 7.231 -8.255 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.974 6.362 -9.388 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.886 5.680 -5.808 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.936 4.307 -9.841 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.868 3.554 -5.071 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.920 2.181 -9.105 1.00 0.00 H new ATOM 0 HZ PHE A 23 -3.390 1.801 -6.719 1.00 0.00 H new ATOM 321 N VAL A 24 1.252 5.122 -6.434 1.00 0.00 N ATOM 322 CA VAL A 24 2.237 4.062 -6.344 1.00 0.00 C ATOM 323 C VAL A 24 1.614 2.681 -6.539 1.00 0.00 C ATOM 324 O VAL A 24 1.948 1.975 -7.491 1.00 0.00 O ATOM 325 CB VAL A 24 2.980 4.105 -4.995 1.00 0.00 C ATOM 326 CG1 VAL A 24 3.930 2.927 -4.871 1.00 0.00 C ATOM 327 CG2 VAL A 24 3.739 5.412 -4.845 1.00 0.00 C ATOM 0 H VAL A 24 0.748 5.311 -5.568 1.00 0.00 H new ATOM 0 HA VAL A 24 2.949 4.233 -7.151 1.00 0.00 H new ATOM 0 HB VAL A 24 2.241 4.040 -4.196 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.446 2.975 -3.912 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.366 1.996 -4.934 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.662 2.963 -5.678 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.257 5.424 -3.886 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.466 5.505 -5.652 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.039 6.246 -4.889 1.00 0.00 H new ATOM 337 N CYS A 25 0.724 2.292 -5.629 1.00 0.00 N ATOM 338 CA CYS A 25 0.081 0.981 -5.697 1.00 0.00 C ATOM 339 C CYS A 25 -0.916 0.818 -4.564 1.00 0.00 C ATOM 340 O CYS A 25 -0.860 1.543 -3.573 1.00 0.00 O ATOM 341 CB CYS A 25 1.130 -0.134 -5.592 1.00 0.00 C ATOM 342 SG CYS A 25 2.085 -0.099 -4.035 1.00 0.00 S ATOM 0 H CYS A 25 0.432 2.864 -4.837 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.437 0.911 -6.653 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.632 -1.099 -5.681 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.819 -0.053 -6.433 1.00 0.00 H new ATOM 347 N GLU A 26 -1.800 -0.154 -4.690 1.00 0.00 N ATOM 348 CA GLU A 26 -2.763 -0.425 -3.645 1.00 0.00 C ATOM 349 C GLU A 26 -2.416 -1.749 -2.986 1.00 0.00 C ATOM 350 O GLU A 26 -1.776 -2.601 -3.603 1.00 0.00 O ATOM 351 CB GLU A 26 -4.197 -0.428 -4.176 1.00 0.00 C ATOM 352 CG GLU A 26 -4.507 -1.514 -5.187 1.00 0.00 C ATOM 353 CD GLU A 26 -5.969 -1.502 -5.565 1.00 0.00 C ATOM 354 OE1 GLU A 26 -6.816 -1.713 -4.668 1.00 0.00 O ATOM 355 OE2 GLU A 26 -6.284 -1.212 -6.731 1.00 0.00 O ATOM 0 H GLU A 26 -1.869 -0.766 -5.503 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.712 0.374 -2.905 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.880 -0.533 -3.333 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.401 0.541 -4.633 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -3.896 -1.371 -6.078 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.243 -2.487 -4.773 1.00 0.00 H new ATOM 362 N GLY A 27 -2.800 -1.901 -1.732 1.00 0.00 N ATOM 363 CA GLY A 27 -2.486 -3.114 -1.010 1.00 0.00 C ATOM 364 C GLY A 27 -3.220 -4.333 -1.528 1.00 0.00 C ATOM 365 O GLY A 27 -4.447 -4.414 -1.433 1.00 0.00 O ATOM 0 H GLY A 27 -3.324 -1.207 -1.199 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.413 -3.294 -1.068 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.729 -2.974 0.043 1.00 0.00 H new ATOM 369 N GLU A 28 -2.471 -5.300 -2.048 1.00 0.00 N ATOM 370 CA GLU A 28 -3.061 -6.533 -2.546 1.00 0.00 C ATOM 371 C GLU A 28 -3.103 -7.560 -1.411 1.00 0.00 C ATOM 372 O GLU A 28 -2.944 -8.765 -1.627 1.00 0.00 O ATOM 373 CB GLU A 28 -2.271 -7.083 -3.753 1.00 0.00 C ATOM 374 CG GLU A 28 -0.939 -7.741 -3.399 1.00 0.00 C ATOM 375 CD GLU A 28 0.233 -6.782 -3.342 1.00 0.00 C ATOM 376 OE1 GLU A 28 0.093 -5.697 -2.756 1.00 0.00 O ATOM 377 OE2 GLU A 28 1.317 -7.149 -3.853 1.00 0.00 O ATOM 0 H GLU A 28 -1.456 -5.252 -2.135 1.00 0.00 H new ATOM 0 HA GLU A 28 -4.075 -6.329 -2.890 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.892 -7.810 -4.275 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -2.083 -6.266 -4.449 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -1.037 -8.235 -2.432 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.723 -8.517 -4.134 1.00 0.00 H new ATOM 384 N SER A 29 -3.299 -7.056 -0.194 1.00 0.00 N ATOM 385 CA SER A 29 -3.342 -7.873 1.016 1.00 0.00 C ATOM 386 C SER A 29 -4.593 -8.751 1.086 1.00 0.00 C ATOM 387 O SER A 29 -5.335 -8.721 2.069 1.00 0.00 O ATOM 388 CB SER A 29 -3.268 -6.960 2.237 1.00 0.00 C ATOM 389 OG SER A 29 -2.364 -5.890 2.009 1.00 0.00 O ATOM 0 H SER A 29 -3.434 -6.060 -0.019 1.00 0.00 H new ATOM 0 HA SER A 29 -2.486 -8.548 0.996 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.258 -6.564 2.462 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.949 -7.533 3.107 1.00 0.00 H new ATOM 0 HG SER A 29 -1.444 -6.228 2.032 1.00 0.00 H new ATOM 395 N ASP A 30 -4.795 -9.537 0.042 1.00 0.00 N ATOM 396 CA ASP A 30 -5.923 -10.460 -0.065 1.00 0.00 C ATOM 397 C ASP A 30 -5.838 -11.226 -1.386 1.00 0.00 C ATOM 398 O ASP A 30 -6.708 -11.098 -2.251 1.00 0.00 O ATOM 399 CB ASP A 30 -7.262 -9.722 0.017 1.00 0.00 C ATOM 400 CG ASP A 30 -8.443 -10.670 0.130 1.00 0.00 C ATOM 401 OD1 ASP A 30 -8.224 -11.880 0.327 1.00 0.00 O ATOM 402 OD2 ASP A 30 -9.594 -10.194 0.016 1.00 0.00 O ATOM 0 H ASP A 30 -4.175 -9.556 -0.768 1.00 0.00 H new ATOM 0 HA ASP A 30 -5.869 -11.156 0.772 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -7.253 -9.054 0.878 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -7.384 -9.098 -0.869 1.00 0.00 H new ATOM 407 N PRO A 31 -4.769 -12.017 -1.578 1.00 0.00 N ATOM 408 CA PRO A 31 -4.570 -12.786 -2.800 1.00 0.00 C ATOM 409 C PRO A 31 -5.211 -14.170 -2.719 1.00 0.00 C ATOM 410 O PRO A 31 -5.256 -14.900 -3.709 1.00 0.00 O ATOM 411 CB PRO A 31 -3.049 -12.891 -2.877 1.00 0.00 C ATOM 412 CG PRO A 31 -2.587 -12.902 -1.454 1.00 0.00 C ATOM 413 CD PRO A 31 -3.655 -12.220 -0.630 1.00 0.00 C ATOM 0 HA PRO A 31 -5.027 -12.321 -3.674 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -2.742 -13.798 -3.398 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -2.623 -12.050 -3.423 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -2.429 -13.924 -1.109 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -1.634 -12.382 -1.355 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -3.959 -12.836 0.216 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -3.300 -11.273 -0.223 1.00 0.00 H new ATOM 421 N ARG A 32 -5.679 -14.517 -1.515 1.00 0.00 N ATOM 422 CA ARG A 32 -6.309 -15.809 -1.225 1.00 0.00 C ATOM 423 C ARG A 32 -5.253 -16.911 -1.128 1.00 0.00 C ATOM 424 O ARG A 32 -5.331 -17.786 -0.266 1.00 0.00 O ATOM 425 CB ARG A 32 -7.373 -16.167 -2.272 1.00 0.00 C ATOM 426 CG ARG A 32 -8.114 -17.458 -1.969 1.00 0.00 C ATOM 427 CD ARG A 32 -9.176 -17.748 -3.015 1.00 0.00 C ATOM 428 NE ARG A 32 -9.899 -18.990 -2.733 1.00 0.00 N ATOM 429 CZ ARG A 32 -10.886 -19.468 -3.491 1.00 0.00 C ATOM 430 NH1 ARG A 32 -11.273 -18.808 -4.579 1.00 0.00 N ATOM 431 NH2 ARG A 32 -11.488 -20.606 -3.159 1.00 0.00 N ATOM 0 H ARG A 32 -5.630 -13.900 -0.704 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.813 -15.723 -0.262 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -8.093 -15.352 -2.339 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -6.896 -16.252 -3.248 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -7.405 -18.285 -1.929 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.579 -17.390 -0.986 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -9.882 -16.918 -3.054 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -8.708 -17.816 -3.997 1.00 0.00 H new ATOM 0 HE ARG A 32 -9.631 -19.522 -1.905 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -10.814 -17.934 -4.835 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.028 -19.176 -5.157 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.195 -21.113 -2.324 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -12.243 -20.972 -3.739 1.00 0.00 H new ATOM 444 N ASN A 33 -4.262 -16.847 -2.002 1.00 0.00 N ATOM 445 CA ASN A 33 -3.174 -17.813 -2.011 1.00 0.00 C ATOM 446 C ASN A 33 -2.039 -17.316 -1.122 1.00 0.00 C ATOM 447 O ASN A 33 -1.867 -16.108 -0.952 1.00 0.00 O ATOM 448 CB ASN A 33 -2.659 -18.052 -3.438 1.00 0.00 C ATOM 449 CG ASN A 33 -1.841 -16.892 -3.982 1.00 0.00 C ATOM 450 OD1 ASN A 33 -2.346 -15.786 -4.159 1.00 0.00 O ATOM 451 ND2 ASN A 33 -0.568 -17.139 -4.246 1.00 0.00 N ATOM 0 H ASN A 33 -4.188 -16.128 -2.722 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.551 -18.760 -1.625 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -2.049 -18.955 -3.451 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -3.508 -18.231 -4.098 1.00 0.00 H new ATOM 0 HD21 ASN A 33 0.031 -16.398 -4.610 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -0.185 -18.071 -4.086 1.00 0.00 H new ATOM 458 N PRO A 34 -1.253 -18.232 -0.534 1.00 0.00 N ATOM 459 CA PRO A 34 -0.137 -17.860 0.341 1.00 0.00 C ATOM 460 C PRO A 34 0.877 -16.970 -0.376 1.00 0.00 C ATOM 461 O PRO A 34 1.384 -17.320 -1.443 1.00 0.00 O ATOM 462 CB PRO A 34 0.498 -19.205 0.715 1.00 0.00 C ATOM 463 CG PRO A 34 -0.572 -20.216 0.480 1.00 0.00 C ATOM 464 CD PRO A 34 -1.389 -19.692 -0.666 1.00 0.00 C ATOM 0 HA PRO A 34 -0.469 -17.284 1.205 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.376 -19.410 0.103 1.00 0.00 H new ATOM 0 HB3 PRO A 34 0.825 -19.211 1.755 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -0.144 -21.190 0.241 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -1.187 -20.348 1.370 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.012 -20.047 -1.625 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -2.430 -20.008 -0.596 1.00 0.00 H new ATOM 472 N LYS A 35 1.159 -15.819 0.215 1.00 0.00 N ATOM 473 CA LYS A 35 2.098 -14.869 -0.358 1.00 0.00 C ATOM 474 C LYS A 35 2.816 -14.116 0.753 1.00 0.00 C ATOM 475 O LYS A 35 2.180 -13.564 1.649 1.00 0.00 O ATOM 476 CB LYS A 35 1.363 -13.882 -1.277 1.00 0.00 C ATOM 477 CG LYS A 35 2.249 -12.783 -1.845 1.00 0.00 C ATOM 478 CD LYS A 35 1.450 -11.800 -2.687 1.00 0.00 C ATOM 479 CE LYS A 35 2.318 -10.657 -3.192 1.00 0.00 C ATOM 480 NZ LYS A 35 1.550 -9.717 -4.051 1.00 0.00 N ATOM 0 H LYS A 35 0.747 -15.519 1.098 1.00 0.00 H new ATOM 0 HA LYS A 35 2.833 -15.414 -0.950 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.915 -14.436 -2.102 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.546 -13.423 -0.720 1.00 0.00 H new ATOM 0 HG2 LYS A 35 2.738 -12.251 -1.029 1.00 0.00 H new ATOM 0 HG3 LYS A 35 3.037 -13.228 -2.453 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.007 -12.323 -3.535 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.627 -11.398 -2.095 1.00 0.00 H new ATOM 0 HE2 LYS A 35 2.735 -10.115 -2.343 1.00 0.00 H new ATOM 0 HE3 LYS A 35 3.158 -11.061 -3.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.978 -9.683 -4.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.565 -10.043 -4.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.569 -8.767 -3.629 1.00 0.00 H new ATOM 493 N ALA A 36 4.138 -14.103 0.692 1.00 0.00 N ATOM 494 CA ALA A 36 4.935 -13.416 1.692 1.00 0.00 C ATOM 495 C ALA A 36 5.105 -11.949 1.324 1.00 0.00 C ATOM 496 O ALA A 36 5.607 -11.624 0.248 1.00 0.00 O ATOM 497 CB ALA A 36 6.290 -14.089 1.845 1.00 0.00 C ATOM 0 H ALA A 36 4.681 -14.561 -0.040 1.00 0.00 H new ATOM 0 HA ALA A 36 4.413 -13.471 2.647 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.875 -13.562 2.598 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.149 -15.125 2.154 1.00 0.00 H new ATOM 0 HB3 ALA A 36 6.818 -14.064 0.892 1.00 0.00 H new ATOM 503 N CYS A 37 4.686 -11.072 2.219 1.00 0.00 N ATOM 504 CA CYS A 37 4.800 -9.642 1.989 1.00 0.00 C ATOM 505 C CYS A 37 6.106 -9.113 2.563 1.00 0.00 C ATOM 506 O CYS A 37 6.428 -9.366 3.727 1.00 0.00 O ATOM 507 CB CYS A 37 3.615 -8.904 2.613 1.00 0.00 C ATOM 508 SG CYS A 37 2.014 -9.247 1.818 1.00 0.00 S ATOM 0 H CYS A 37 4.263 -11.325 3.112 1.00 0.00 H new ATOM 0 HA CYS A 37 4.794 -9.466 0.913 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.549 -9.173 3.667 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.806 -7.832 2.570 1.00 0.00 H new ATOM 513 N PRO A 38 6.877 -8.367 1.759 1.00 0.00 N ATOM 514 CA PRO A 38 8.152 -7.797 2.197 1.00 0.00 C ATOM 515 C PRO A 38 7.964 -6.821 3.353 1.00 0.00 C ATOM 516 O PRO A 38 7.092 -5.954 3.310 1.00 0.00 O ATOM 517 CB PRO A 38 8.679 -7.069 0.954 1.00 0.00 C ATOM 518 CG PRO A 38 7.487 -6.863 0.084 1.00 0.00 C ATOM 519 CD PRO A 38 6.567 -8.018 0.362 1.00 0.00 C ATOM 0 HA PRO A 38 8.837 -8.560 2.567 1.00 0.00 H new ATOM 0 HB2 PRO A 38 9.140 -6.118 1.221 1.00 0.00 H new ATOM 0 HB3 PRO A 38 9.440 -7.660 0.445 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.000 -5.914 0.308 1.00 0.00 H new ATOM 0 HG3 PRO A 38 7.772 -6.835 -0.968 1.00 0.00 H new ATOM 0 HD2 PRO A 38 5.521 -7.738 0.240 1.00 0.00 H new ATOM 0 HD3 PRO A 38 6.754 -8.853 -0.313 1.00 0.00 H new ATOM 527 N ARG A 39 8.772 -6.976 4.391 1.00 0.00 N ATOM 528 CA ARG A 39 8.681 -6.113 5.561 1.00 0.00 C ATOM 529 C ARG A 39 9.379 -4.777 5.307 1.00 0.00 C ATOM 530 O ARG A 39 9.117 -3.791 5.995 1.00 0.00 O ATOM 531 CB ARG A 39 9.274 -6.812 6.789 1.00 0.00 C ATOM 532 CG ARG A 39 9.095 -6.035 8.088 1.00 0.00 C ATOM 533 CD ARG A 39 7.646 -5.604 8.293 1.00 0.00 C ATOM 534 NE ARG A 39 6.727 -6.742 8.378 1.00 0.00 N ATOM 535 CZ ARG A 39 5.397 -6.625 8.385 1.00 0.00 C ATOM 536 NH1 ARG A 39 4.832 -5.425 8.270 1.00 0.00 N ATOM 537 NH2 ARG A 39 4.633 -7.708 8.498 1.00 0.00 N ATOM 0 H ARG A 39 9.498 -7.690 4.448 1.00 0.00 H new ATOM 0 HA ARG A 39 7.628 -5.910 5.756 1.00 0.00 H new ATOM 0 HB2 ARG A 39 8.810 -7.792 6.896 1.00 0.00 H new ATOM 0 HB3 ARG A 39 10.338 -6.980 6.621 1.00 0.00 H new ATOM 0 HG2 ARG A 39 9.413 -6.652 8.928 1.00 0.00 H new ATOM 0 HG3 ARG A 39 9.738 -5.155 8.077 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.572 -5.013 9.206 1.00 0.00 H new ATOM 0 HD3 ARG A 39 7.343 -4.958 7.469 1.00 0.00 H new ATOM 0 HE ARG A 39 7.127 -7.679 8.435 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.415 -4.594 8.176 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.816 -5.337 8.275 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.063 -8.629 8.579 1.00 0.00 H new ATOM 0 HH22 ARG A 39 3.617 -7.617 8.503 1.00 0.00 H new ATOM 550 N ASN A 40 10.262 -4.754 4.316 1.00 0.00 N ATOM 551 CA ASN A 40 10.990 -3.538 3.970 1.00 0.00 C ATOM 552 C ASN A 40 10.020 -2.483 3.450 1.00 0.00 C ATOM 553 O ASN A 40 9.162 -2.775 2.614 1.00 0.00 O ATOM 554 CB ASN A 40 12.060 -3.834 2.915 1.00 0.00 C ATOM 555 CG ASN A 40 13.166 -2.793 2.889 1.00 0.00 C ATOM 556 OD1 ASN A 40 12.918 -1.599 2.773 1.00 0.00 O ATOM 557 ND2 ASN A 40 14.406 -3.247 2.994 1.00 0.00 N ATOM 0 H ASN A 40 10.492 -5.562 3.738 1.00 0.00 H new ATOM 0 HA ASN A 40 11.483 -3.160 4.865 1.00 0.00 H new ATOM 0 HB2 ASN A 40 12.495 -4.814 3.110 1.00 0.00 H new ATOM 0 HB3 ASN A 40 11.591 -3.883 1.932 1.00 0.00 H new ATOM 0 HD21 ASN A 40 15.191 -2.595 2.980 1.00 0.00 H new ATOM 0 HD22 ASN A 40 14.576 -4.248 3.089 1.00 0.00 H new ATOM 564 N ALA A 41 10.148 -1.270 3.959 1.00 0.00 N ATOM 565 CA ALA A 41 9.279 -0.177 3.559 1.00 0.00 C ATOM 566 C ALA A 41 9.731 0.436 2.240 1.00 0.00 C ATOM 567 O ALA A 41 10.911 0.739 2.058 1.00 0.00 O ATOM 568 CB ALA A 41 9.237 0.881 4.648 1.00 0.00 C ATOM 0 H ALA A 41 10.850 -1.016 4.654 1.00 0.00 H new ATOM 0 HA ALA A 41 8.276 -0.578 3.413 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.583 1.696 4.338 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.856 0.440 5.569 1.00 0.00 H new ATOM 0 HB3 ALA A 41 10.242 1.267 4.819 1.00 0.00 H new ATOM 574 N ASP A 42 8.783 0.637 1.338 1.00 0.00 N ATOM 575 CA ASP A 42 9.072 1.235 0.045 1.00 0.00 C ATOM 576 C ASP A 42 9.201 2.743 0.189 1.00 0.00 C ATOM 577 O ASP A 42 8.279 3.404 0.663 1.00 0.00 O ATOM 578 CB ASP A 42 7.961 0.923 -0.964 1.00 0.00 C ATOM 579 CG ASP A 42 8.192 -0.352 -1.750 1.00 0.00 C ATOM 580 OD1 ASP A 42 9.256 -0.970 -1.596 1.00 0.00 O ATOM 581 OD2 ASP A 42 7.302 -0.716 -2.554 1.00 0.00 O ATOM 0 H ASP A 42 7.803 0.393 1.479 1.00 0.00 H new ATOM 0 HA ASP A 42 10.009 0.814 -0.319 1.00 0.00 H new ATOM 0 HB2 ASP A 42 7.012 0.845 -0.434 1.00 0.00 H new ATOM 0 HB3 ASP A 42 7.870 1.757 -1.660 1.00 0.00 H new ATOM 586 N PRO A 43 10.344 3.310 -0.228 1.00 0.00 N ATOM 587 CA PRO A 43 10.592 4.756 -0.150 1.00 0.00 C ATOM 588 C PRO A 43 9.561 5.550 -0.948 1.00 0.00 C ATOM 589 O PRO A 43 9.294 6.715 -0.667 1.00 0.00 O ATOM 590 CB PRO A 43 11.988 4.919 -0.763 1.00 0.00 C ATOM 591 CG PRO A 43 12.612 3.568 -0.672 1.00 0.00 C ATOM 592 CD PRO A 43 11.486 2.584 -0.804 1.00 0.00 C ATOM 0 HA PRO A 43 10.523 5.131 0.871 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.927 5.256 -1.798 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.573 5.661 -0.220 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.350 3.425 -1.461 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.132 3.441 0.278 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.308 2.311 -1.844 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.692 1.660 -0.263 1.00 0.00 H new ATOM 600 N ARG A 44 8.991 4.891 -1.948 1.00 0.00 N ATOM 601 CA ARG A 44 7.982 5.494 -2.810 1.00 0.00 C ATOM 602 C ARG A 44 6.653 5.673 -2.074 1.00 0.00 C ATOM 603 O ARG A 44 5.870 6.559 -2.401 1.00 0.00 O ATOM 604 CB ARG A 44 7.779 4.628 -4.058 1.00 0.00 C ATOM 605 CG ARG A 44 7.530 3.162 -3.739 1.00 0.00 C ATOM 606 CD ARG A 44 7.267 2.341 -4.989 1.00 0.00 C ATOM 607 NE ARG A 44 7.064 0.930 -4.667 1.00 0.00 N ATOM 608 CZ ARG A 44 6.628 0.010 -5.520 1.00 0.00 C ATOM 609 NH1 ARG A 44 6.288 0.343 -6.762 1.00 0.00 N ATOM 610 NH2 ARG A 44 6.521 -1.246 -5.110 1.00 0.00 N ATOM 0 H ARG A 44 9.214 3.924 -2.185 1.00 0.00 H new ATOM 0 HA ARG A 44 8.336 6.481 -3.106 1.00 0.00 H new ATOM 0 HB2 ARG A 44 6.935 5.017 -4.628 1.00 0.00 H new ATOM 0 HB3 ARG A 44 8.659 4.710 -4.695 1.00 0.00 H new ATOM 0 HG2 ARG A 44 8.393 2.754 -3.213 1.00 0.00 H new ATOM 0 HG3 ARG A 44 6.678 3.078 -3.065 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.387 2.729 -5.502 1.00 0.00 H new ATOM 0 HD3 ARG A 44 8.107 2.442 -5.676 1.00 0.00 H new ATOM 0 HE ARG A 44 7.273 0.629 -3.715 1.00 0.00 H new ATOM 0 HH11 ARG A 44 6.361 1.313 -7.068 1.00 0.00 H new ATOM 0 HH12 ARG A 44 5.954 -0.372 -7.409 1.00 0.00 H new ATOM 0 HH21 ARG A 44 6.772 -1.493 -4.153 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.188 -1.965 -5.752 1.00 0.00 H new ATOM 623 N ILE A 45 6.399 4.824 -1.087 1.00 0.00 N ATOM 624 CA ILE A 45 5.162 4.895 -0.322 1.00 0.00 C ATOM 625 C ILE A 45 5.233 6.003 0.721 1.00 0.00 C ATOM 626 O ILE A 45 5.901 5.855 1.744 1.00 0.00 O ATOM 627 CB ILE A 45 4.865 3.561 0.399 1.00 0.00 C ATOM 628 CG1 ILE A 45 4.803 2.400 -0.599 1.00 0.00 C ATOM 629 CG2 ILE A 45 3.565 3.656 1.191 1.00 0.00 C ATOM 630 CD1 ILE A 45 3.598 2.430 -1.509 1.00 0.00 C ATOM 0 H ILE A 45 7.033 4.079 -0.798 1.00 0.00 H new ATOM 0 HA ILE A 45 4.363 5.105 -1.033 1.00 0.00 H new ATOM 0 HB ILE A 45 5.680 3.366 1.096 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.706 2.412 -1.210 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.804 1.460 -0.047 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.374 2.707 1.691 1.00 0.00 H new ATOM 0 HG22 ILE A 45 3.649 4.448 1.935 1.00 0.00 H new ATOM 0 HG23 ILE A 45 2.742 3.881 0.513 1.00 0.00 H new ATOM 0 HD11 ILE A 45 3.630 1.575 -2.184 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.688 2.385 -0.910 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.604 3.352 -2.091 1.00 0.00 H new ATOM 642 N ALA A 46 4.543 7.104 0.472 1.00 0.00 N ATOM 643 CA ALA A 46 4.541 8.198 1.423 1.00 0.00 C ATOM 644 C ALA A 46 3.293 8.147 2.284 1.00 0.00 C ATOM 645 O ALA A 46 3.353 8.355 3.495 1.00 0.00 O ATOM 646 CB ALA A 46 4.642 9.529 0.711 1.00 0.00 C ATOM 0 H ALA A 46 3.986 7.261 -0.368 1.00 0.00 H new ATOM 0 HA ALA A 46 5.413 8.092 2.069 1.00 0.00 H new ATOM 0 HB1 ALA A 46 4.639 10.335 1.445 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.568 9.565 0.136 1.00 0.00 H new ATOM 0 HB3 ALA A 46 3.793 9.647 0.038 1.00 0.00 H new ATOM 652 N TYR A 47 2.162 7.864 1.650 1.00 0.00 N ATOM 653 CA TYR A 47 0.888 7.786 2.352 1.00 0.00 C ATOM 654 C TYR A 47 -0.081 6.892 1.593 1.00 0.00 C ATOM 655 O TYR A 47 0.128 6.599 0.417 1.00 0.00 O ATOM 656 CB TYR A 47 0.295 9.189 2.548 1.00 0.00 C ATOM 657 CG TYR A 47 0.291 10.046 1.296 1.00 0.00 C ATOM 658 CD1 TYR A 47 -0.543 9.752 0.224 1.00 0.00 C ATOM 659 CD2 TYR A 47 1.122 11.154 1.194 1.00 0.00 C ATOM 660 CE1 TYR A 47 -0.546 10.536 -0.913 1.00 0.00 C ATOM 661 CE2 TYR A 47 1.124 11.941 0.059 1.00 0.00 C ATOM 662 CZ TYR A 47 0.290 11.627 -0.991 1.00 0.00 C ATOM 663 OH TYR A 47 0.295 12.405 -2.125 1.00 0.00 O ATOM 0 H TYR A 47 2.102 7.684 0.648 1.00 0.00 H new ATOM 0 HA TYR A 47 1.059 7.349 3.336 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -0.728 9.091 2.910 1.00 0.00 H new ATOM 0 HB3 TYR A 47 0.860 9.704 3.325 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -1.200 8.896 0.281 1.00 0.00 H new ATOM 0 HD2 TYR A 47 1.777 11.404 2.015 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.201 10.294 -1.737 1.00 0.00 H new ATOM 0 HE2 TYR A 47 1.777 12.799 -0.005 1.00 0.00 H new ATOM 0 HH TYR A 47 1.029 12.125 -2.711 1.00 0.00 H new ATOM 673 N GLY A 48 -1.132 6.454 2.264 1.00 0.00 N ATOM 674 CA GLY A 48 -2.101 5.594 1.623 1.00 0.00 C ATOM 675 C GLY A 48 -3.513 5.890 2.065 1.00 0.00 C ATOM 676 O GLY A 48 -3.790 5.996 3.260 1.00 0.00 O ATOM 0 H GLY A 48 -1.332 6.678 3.239 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -2.029 5.712 0.542 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -1.864 4.554 1.846 1.00 0.00 H new ATOM 680 N ILE A 49 -4.407 6.017 1.099 1.00 0.00 N ATOM 681 CA ILE A 49 -5.804 6.290 1.380 1.00 0.00 C ATOM 682 C ILE A 49 -6.537 4.974 1.613 1.00 0.00 C ATOM 683 O ILE A 49 -6.970 4.304 0.667 1.00 0.00 O ATOM 684 CB ILE A 49 -6.494 7.086 0.240 1.00 0.00 C ATOM 685 CG1 ILE A 49 -5.847 8.466 0.053 1.00 0.00 C ATOM 686 CG2 ILE A 49 -7.983 7.250 0.525 1.00 0.00 C ATOM 687 CD1 ILE A 49 -4.541 8.448 -0.714 1.00 0.00 C ATOM 0 H ILE A 49 -4.187 5.934 0.107 1.00 0.00 H new ATOM 0 HA ILE A 49 -5.847 6.911 2.274 1.00 0.00 H new ATOM 0 HB ILE A 49 -6.367 6.518 -0.681 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -6.551 9.116 -0.467 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -5.672 8.907 1.034 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -8.449 7.811 -0.285 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -8.449 6.268 0.602 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -8.117 7.789 1.463 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -4.155 9.464 -0.799 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -3.817 7.828 -0.185 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -4.710 8.040 -1.710 1.00 0.00 H new ATOM 699 N CYS A 50 -6.644 4.596 2.875 1.00 0.00 N ATOM 700 CA CYS A 50 -7.304 3.358 3.248 1.00 0.00 C ATOM 701 C CYS A 50 -8.784 3.613 3.510 1.00 0.00 C ATOM 702 O CYS A 50 -9.137 4.576 4.191 1.00 0.00 O ATOM 703 CB CYS A 50 -6.639 2.749 4.486 1.00 0.00 C ATOM 704 SG CYS A 50 -4.892 2.259 4.259 1.00 0.00 S ATOM 0 H CYS A 50 -6.280 5.133 3.662 1.00 0.00 H new ATOM 0 HA CYS A 50 -7.211 2.650 2.425 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -6.696 3.469 5.302 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -7.210 1.873 4.793 1.00 0.00 H new ATOM 709 N PRO A 51 -9.667 2.759 2.967 1.00 0.00 N ATOM 710 CA PRO A 51 -11.122 2.887 3.133 1.00 0.00 C ATOM 711 C PRO A 51 -11.581 2.533 4.546 1.00 0.00 C ATOM 712 O PRO A 51 -12.312 1.565 4.753 1.00 0.00 O ATOM 713 CB PRO A 51 -11.701 1.893 2.111 1.00 0.00 C ATOM 714 CG PRO A 51 -10.544 1.448 1.276 1.00 0.00 C ATOM 715 CD PRO A 51 -9.328 1.600 2.138 1.00 0.00 C ATOM 0 HA PRO A 51 -11.455 3.913 2.976 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -12.171 1.046 2.612 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -12.468 2.365 1.497 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -10.669 0.413 0.957 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -10.460 2.052 0.373 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -9.144 0.710 2.741 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -8.430 1.774 1.545 1.00 0.00 H new ATOM 723 N LEU A 52 -11.134 3.320 5.509 1.00 0.00 N ATOM 724 CA LEU A 52 -11.483 3.109 6.906 1.00 0.00 C ATOM 725 C LEU A 52 -12.866 3.674 7.202 1.00 0.00 C ATOM 726 O LEU A 52 -13.623 3.111 7.994 1.00 0.00 O ATOM 727 CB LEU A 52 -10.439 3.760 7.819 1.00 0.00 C ATOM 728 CG LEU A 52 -9.006 3.252 7.636 1.00 0.00 C ATOM 729 CD1 LEU A 52 -8.051 4.016 8.540 1.00 0.00 C ATOM 730 CD2 LEU A 52 -8.926 1.759 7.919 1.00 0.00 C ATOM 0 H LEU A 52 -10.522 4.120 5.348 1.00 0.00 H new ATOM 0 HA LEU A 52 -11.498 2.036 7.099 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -10.451 4.836 7.648 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -10.735 3.599 8.856 1.00 0.00 H new ATOM 0 HG LEU A 52 -8.712 3.421 6.600 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -7.037 3.642 8.397 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -8.085 5.077 8.292 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -8.345 3.877 9.580 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -7.900 1.417 7.783 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -9.240 1.566 8.945 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -9.581 1.223 7.232 1.00 0.00 H new ATOM 742 N ALA A 53 -13.178 4.788 6.553 1.00 0.00 N ATOM 743 CA ALA A 53 -14.455 5.460 6.715 1.00 0.00 C ATOM 744 C ALA A 53 -14.608 6.495 5.614 1.00 0.00 C ATOM 745 O ALA A 53 -13.636 6.662 4.843 1.00 0.00 O ATOM 746 CB ALA A 53 -14.550 6.122 8.084 1.00 0.00 C ATOM 747 OXT ALA A 53 -15.682 7.124 5.527 1.00 0.00 O ATOM 0 H ALA A 53 -12.548 5.251 5.897 1.00 0.00 H new ATOM 0 HA ALA A 53 -15.259 4.727 6.645 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -15.515 6.619 8.182 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -14.451 5.365 8.862 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -13.752 6.857 8.189 1.00 0.00 H new TER 753 ALA A 53