USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 329 hydrogens (3 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 3 TYR OH : rot 30:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -71:sc= -1.29! USER MOD Single : A 15 SER OG : rot 180:sc= -2.05! USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 140:sc= -0.226 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 28.888 -6.344 -11.587 1.00 0.00 C HETATM 2 O ACE A 1 27.698 -6.345 -11.833 1.00 0.00 O HETATM 3 CH3 ACE A 1 29.926 -6.605 -12.681 1.00 0.00 C HETATM 0 H1 ACE A 1 30.585 -5.741 -12.771 1.00 0.00 H new HETATM 0 H2 ACE A 1 30.514 -7.485 -12.422 1.00 0.00 H new HETATM 0 H3 ACE A 1 29.419 -6.774 -13.631 1.00 0.00 H new ATOM 7 N ARG A 2 29.330 -6.121 -10.379 1.00 0.00 N ATOM 8 CA ARG A 2 28.373 -5.860 -9.267 1.00 0.00 C ATOM 9 C ARG A 2 29.096 -5.130 -8.134 1.00 0.00 C ATOM 10 O ARG A 2 28.739 -5.248 -6.978 1.00 0.00 O ATOM 11 CB ARG A 2 27.826 -7.190 -8.745 1.00 0.00 C ATOM 12 CG ARG A 2 26.345 -7.308 -9.103 1.00 0.00 C ATOM 13 CD ARG A 2 25.794 -8.628 -8.562 1.00 0.00 C ATOM 14 NE ARG A 2 24.314 -8.528 -8.421 1.00 0.00 N ATOM 15 CZ ARG A 2 23.779 -8.426 -7.237 1.00 0.00 C ATOM 16 NH1 ARG A 2 23.462 -9.501 -6.570 1.00 0.00 N ATOM 17 NH2 ARG A 2 23.556 -7.248 -6.722 1.00 0.00 N ATOM 0 H ARG A 2 30.315 -6.108 -10.114 1.00 0.00 H new ATOM 0 HA ARG A 2 27.551 -5.244 -9.631 1.00 0.00 H new ATOM 0 HB2 ARG A 2 28.383 -8.020 -9.179 1.00 0.00 H new ATOM 0 HB3 ARG A 2 27.956 -7.250 -7.664 1.00 0.00 H new ATOM 0 HG2 ARG A 2 25.790 -6.470 -8.682 1.00 0.00 H new ATOM 0 HG3 ARG A 2 26.217 -7.264 -10.185 1.00 0.00 H new ATOM 0 HD2 ARG A 2 26.051 -9.445 -9.236 1.00 0.00 H new ATOM 0 HD3 ARG A 2 26.247 -8.855 -7.597 1.00 0.00 H new ATOM 0 HE ARG A 2 23.720 -8.539 -9.250 1.00 0.00 H new ATOM 0 HH11 ARG A 2 23.633 -10.421 -6.975 1.00 0.00 H new ATOM 0 HH12 ARG A 2 23.043 -9.421 -5.643 1.00 0.00 H new ATOM 0 HH21 ARG A 2 23.800 -6.408 -7.246 1.00 0.00 H new ATOM 0 HH22 ARG A 2 23.137 -7.167 -5.795 1.00 0.00 H new ATOM 31 N TYR A 3 30.114 -4.382 -8.455 1.00 0.00 N ATOM 32 CA TYR A 3 30.866 -3.649 -7.398 1.00 0.00 C ATOM 33 C TYR A 3 30.000 -2.518 -6.836 1.00 0.00 C ATOM 34 O TYR A 3 29.865 -2.379 -5.637 1.00 0.00 O ATOM 35 CB TYR A 3 32.146 -3.064 -8.002 1.00 0.00 C ATOM 36 CG TYR A 3 33.343 -3.527 -7.203 1.00 0.00 C ATOM 37 CD1 TYR A 3 33.399 -4.841 -6.721 1.00 0.00 C ATOM 38 CD2 TYR A 3 34.397 -2.642 -6.945 1.00 0.00 C ATOM 39 CE1 TYR A 3 34.507 -5.269 -5.981 1.00 0.00 C ATOM 40 CE2 TYR A 3 35.505 -3.070 -6.204 1.00 0.00 C ATOM 41 CZ TYR A 3 35.560 -4.384 -5.722 1.00 0.00 C ATOM 42 OH TYR A 3 36.652 -4.806 -4.991 1.00 0.00 O ATOM 0 H TYR A 3 30.459 -4.246 -9.405 1.00 0.00 H new ATOM 0 HA TYR A 3 31.122 -4.337 -6.592 1.00 0.00 H new ATOM 0 HB2 TYR A 3 32.246 -3.378 -9.041 1.00 0.00 H new ATOM 0 HB3 TYR A 3 32.095 -1.975 -8.002 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.587 -5.524 -6.921 1.00 0.00 H new ATOM 0 HD2 TYR A 3 34.355 -1.629 -7.318 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.550 -6.282 -5.610 1.00 0.00 H new ATOM 0 HE2 TYR A 3 36.317 -2.387 -6.004 1.00 0.00 H new ATOM 0 HH TYR A 3 36.789 -5.766 -5.133 1.00 0.00 H new ATOM 52 N PRO A 4 29.447 -1.742 -7.728 1.00 0.00 N ATOM 53 CA PRO A 4 28.562 -0.564 -7.444 1.00 0.00 C ATOM 54 C PRO A 4 27.101 -1.003 -7.291 1.00 0.00 C ATOM 55 O PRO A 4 26.360 -0.449 -6.503 1.00 0.00 O ATOM 56 CB PRO A 4 28.718 0.354 -8.647 1.00 0.00 C ATOM 57 CG PRO A 4 29.158 -0.520 -9.806 1.00 0.00 C ATOM 58 CD PRO A 4 29.581 -1.869 -9.220 1.00 0.00 C ATOM 0 HA PRO A 4 28.838 -0.069 -6.513 1.00 0.00 H new ATOM 0 HB2 PRO A 4 27.778 0.856 -8.876 1.00 0.00 H new ATOM 0 HB3 PRO A 4 29.455 1.132 -8.447 1.00 0.00 H new ATOM 0 HG2 PRO A 4 28.345 -0.649 -10.521 1.00 0.00 H new ATOM 0 HG3 PRO A 4 29.986 -0.058 -10.344 1.00 0.00 H new ATOM 0 HD2 PRO A 4 28.950 -2.673 -9.600 1.00 0.00 H new ATOM 0 HD3 PRO A 4 30.607 -2.110 -9.499 1.00 0.00 H new ATOM 66 N TYR A 5 26.676 -1.987 -8.037 1.00 0.00 N ATOM 67 CA TYR A 5 25.260 -2.445 -7.929 1.00 0.00 C ATOM 68 C TYR A 5 25.038 -3.127 -6.577 1.00 0.00 C ATOM 69 O TYR A 5 23.920 -3.377 -6.173 1.00 0.00 O ATOM 70 CB TYR A 5 24.956 -3.437 -9.054 1.00 0.00 C ATOM 71 CG TYR A 5 24.255 -2.721 -10.185 1.00 0.00 C ATOM 72 CD1 TYR A 5 22.877 -2.478 -10.115 1.00 0.00 C ATOM 73 CD2 TYR A 5 24.984 -2.300 -11.303 1.00 0.00 C ATOM 74 CE1 TYR A 5 22.229 -1.814 -11.164 1.00 0.00 C ATOM 75 CE2 TYR A 5 24.336 -1.636 -12.351 1.00 0.00 C ATOM 76 CZ TYR A 5 22.959 -1.393 -12.282 1.00 0.00 C ATOM 77 OH TYR A 5 22.321 -0.739 -13.316 1.00 0.00 O ATOM 0 H TYR A 5 27.246 -2.493 -8.715 1.00 0.00 H new ATOM 0 HA TYR A 5 24.597 -1.584 -8.012 1.00 0.00 H new ATOM 0 HB2 TYR A 5 25.880 -3.889 -9.414 1.00 0.00 H new ATOM 0 HB3 TYR A 5 24.330 -4.247 -8.679 1.00 0.00 H new ATOM 0 HD1 TYR A 5 22.315 -2.803 -9.252 1.00 0.00 H new ATOM 0 HD2 TYR A 5 26.046 -2.487 -11.357 1.00 0.00 H new ATOM 0 HE1 TYR A 5 21.167 -1.627 -11.111 1.00 0.00 H new ATOM 0 HE2 TYR A 5 24.899 -1.311 -13.214 1.00 0.00 H new ATOM 0 HH TYR A 5 22.973 -0.515 -14.013 1.00 0.00 H new ATOM 87 N TYR A 6 26.094 -3.434 -5.875 1.00 0.00 N ATOM 88 CA TYR A 6 25.944 -4.104 -4.552 1.00 0.00 C ATOM 89 C TYR A 6 25.450 -3.092 -3.513 1.00 0.00 C ATOM 90 O TYR A 6 24.365 -3.213 -2.980 1.00 0.00 O ATOM 91 CB TYR A 6 27.299 -4.661 -4.112 1.00 0.00 C ATOM 92 CG TYR A 6 27.234 -6.169 -4.052 1.00 0.00 C ATOM 93 CD1 TYR A 6 26.115 -6.801 -3.494 1.00 0.00 C ATOM 94 CD2 TYR A 6 28.294 -6.936 -4.551 1.00 0.00 C ATOM 95 CE1 TYR A 6 26.057 -8.199 -3.437 1.00 0.00 C ATOM 96 CE2 TYR A 6 28.235 -8.334 -4.494 1.00 0.00 C ATOM 97 CZ TYR A 6 27.117 -8.965 -3.937 1.00 0.00 C ATOM 98 OH TYR A 6 27.059 -10.343 -3.880 1.00 0.00 O ATOM 0 H TYR A 6 27.056 -3.250 -6.161 1.00 0.00 H new ATOM 0 HA TYR A 6 25.221 -4.916 -4.637 1.00 0.00 H new ATOM 0 HB2 TYR A 6 28.076 -4.348 -4.810 1.00 0.00 H new ATOM 0 HB3 TYR A 6 27.568 -4.260 -3.135 1.00 0.00 H new ATOM 0 HD1 TYR A 6 25.297 -6.210 -3.108 1.00 0.00 H new ATOM 0 HD2 TYR A 6 29.157 -6.449 -4.980 1.00 0.00 H new ATOM 0 HE1 TYR A 6 25.194 -8.686 -3.007 1.00 0.00 H new ATOM 0 HE2 TYR A 6 29.052 -8.925 -4.880 1.00 0.00 H new ATOM 0 HH TYR A 6 27.875 -10.721 -4.270 1.00 0.00 H new ATOM 108 N LEU A 7 26.244 -2.100 -3.218 1.00 0.00 N ATOM 109 CA LEU A 7 25.835 -1.080 -2.208 1.00 0.00 C ATOM 110 C LEU A 7 24.740 -0.184 -2.786 1.00 0.00 C ATOM 111 O LEU A 7 23.819 0.212 -2.100 1.00 0.00 O ATOM 112 CB LEU A 7 27.043 -0.220 -1.850 1.00 0.00 C ATOM 113 CG LEU A 7 27.933 -0.974 -0.862 1.00 0.00 C ATOM 114 CD1 LEU A 7 29.362 -0.437 -0.949 1.00 0.00 C ATOM 115 CD2 LEU A 7 27.397 -0.776 0.558 1.00 0.00 C ATOM 0 H LEU A 7 27.163 -1.950 -3.634 1.00 0.00 H new ATOM 0 HA LEU A 7 25.456 -1.585 -1.320 1.00 0.00 H new ATOM 0 HB2 LEU A 7 27.607 0.025 -2.750 1.00 0.00 H new ATOM 0 HB3 LEU A 7 26.714 0.723 -1.413 1.00 0.00 H new ATOM 0 HG LEU A 7 27.931 -2.036 -1.107 1.00 0.00 H new ATOM 0 HD11 LEU A 7 29.996 -0.975 -0.244 1.00 0.00 H new ATOM 0 HD12 LEU A 7 29.743 -0.578 -1.961 1.00 0.00 H new ATOM 0 HD13 LEU A 7 29.367 0.625 -0.704 1.00 0.00 H new ATOM 0 HD21 LEU A 7 28.030 -1.313 1.264 1.00 0.00 H new ATOM 0 HD22 LEU A 7 27.400 0.286 0.803 1.00 0.00 H new ATOM 0 HD23 LEU A 7 26.379 -1.160 0.619 1.00 0.00 H new ATOM 127 N SER A 8 24.841 0.145 -4.041 1.00 0.00 N ATOM 128 CA SER A 8 23.818 1.026 -4.674 1.00 0.00 C ATOM 129 C SER A 8 22.581 0.210 -5.072 1.00 0.00 C ATOM 130 O SER A 8 21.817 0.613 -5.925 1.00 0.00 O ATOM 131 CB SER A 8 24.415 1.672 -5.924 1.00 0.00 C ATOM 132 OG SER A 8 24.122 3.063 -5.920 1.00 0.00 O ATOM 0 H SER A 8 25.592 -0.159 -4.661 1.00 0.00 H new ATOM 0 HA SER A 8 23.522 1.793 -3.959 1.00 0.00 H new ATOM 0 HB2 SER A 8 25.494 1.516 -5.948 1.00 0.00 H new ATOM 0 HB3 SER A 8 24.005 1.205 -6.820 1.00 0.00 H new ATOM 0 HG SER A 8 24.505 3.480 -6.720 1.00 0.00 H new ATOM 138 N ASP A 9 22.370 -0.930 -4.469 1.00 0.00 N ATOM 139 CA ASP A 9 21.179 -1.749 -4.829 1.00 0.00 C ATOM 140 C ASP A 9 19.946 -1.219 -4.090 1.00 0.00 C ATOM 141 O ASP A 9 19.012 -0.725 -4.693 1.00 0.00 O ATOM 142 CB ASP A 9 21.422 -3.205 -4.428 1.00 0.00 C ATOM 143 CG ASP A 9 21.254 -4.109 -5.651 1.00 0.00 C ATOM 144 OD1 ASP A 9 21.406 -3.613 -6.755 1.00 0.00 O ATOM 145 OD2 ASP A 9 20.976 -5.282 -5.462 1.00 0.00 O ATOM 0 H ASP A 9 22.969 -1.327 -3.745 1.00 0.00 H new ATOM 0 HA ASP A 9 21.011 -1.688 -5.904 1.00 0.00 H new ATOM 0 HB2 ASP A 9 22.425 -3.317 -4.016 1.00 0.00 H new ATOM 0 HB3 ASP A 9 20.721 -3.499 -3.647 1.00 0.00 H new ATOM 150 N ILE A 10 19.932 -1.329 -2.790 1.00 0.00 N ATOM 151 CA ILE A 10 18.760 -0.846 -2.006 1.00 0.00 C ATOM 152 C ILE A 10 18.966 0.619 -1.611 1.00 0.00 C ATOM 153 O ILE A 10 18.043 1.408 -1.595 1.00 0.00 O ATOM 154 CB ILE A 10 18.609 -1.718 -0.751 1.00 0.00 C ATOM 155 CG1 ILE A 10 17.137 -1.765 -0.336 1.00 0.00 C ATOM 156 CG2 ILE A 10 19.444 -1.156 0.406 1.00 0.00 C ATOM 157 CD1 ILE A 10 16.992 -2.607 0.933 1.00 0.00 C ATOM 0 H ILE A 10 20.685 -1.734 -2.235 1.00 0.00 H new ATOM 0 HA ILE A 10 17.855 -0.917 -2.610 1.00 0.00 H new ATOM 0 HB ILE A 10 18.964 -2.722 -0.983 1.00 0.00 H new ATOM 0 HG12 ILE A 10 16.765 -0.756 -0.160 1.00 0.00 H new ATOM 0 HG13 ILE A 10 16.535 -2.191 -1.139 1.00 0.00 H new ATOM 0 HG21 ILE A 10 19.322 -1.790 1.284 1.00 0.00 H new ATOM 0 HG22 ILE A 10 20.495 -1.133 0.119 1.00 0.00 H new ATOM 0 HG23 ILE A 10 19.110 -0.145 0.639 1.00 0.00 H new ATOM 0 HD11 ILE A 10 15.944 -2.641 1.229 1.00 0.00 H new ATOM 0 HD12 ILE A 10 17.348 -3.619 0.741 1.00 0.00 H new ATOM 0 HD13 ILE A 10 17.581 -2.162 1.735 1.00 0.00 H new ATOM 169 N THR A 11 20.173 0.977 -1.280 1.00 0.00 N ATOM 170 CA THR A 11 20.456 2.383 -0.868 1.00 0.00 C ATOM 171 C THR A 11 20.655 3.271 -2.101 1.00 0.00 C ATOM 172 O THR A 11 21.293 4.304 -2.032 1.00 0.00 O ATOM 173 CB THR A 11 21.726 2.415 -0.014 1.00 0.00 C ATOM 174 OG1 THR A 11 22.801 1.856 -0.753 1.00 0.00 O ATOM 175 CG2 THR A 11 21.507 1.604 1.262 1.00 0.00 C ATOM 0 H THR A 11 20.981 0.355 -1.276 1.00 0.00 H new ATOM 0 HA THR A 11 19.610 2.759 -0.293 1.00 0.00 H new ATOM 0 HB THR A 11 21.961 3.446 0.251 1.00 0.00 H new ATOM 0 HG1 THR A 11 22.670 0.889 -0.841 1.00 0.00 H new ATOM 0 HG21 THR A 11 22.412 1.628 1.868 1.00 0.00 H new ATOM 0 HG22 THR A 11 20.680 2.032 1.828 1.00 0.00 H new ATOM 0 HG23 THR A 11 21.272 0.572 1.001 1.00 0.00 H new ATOM 183 N ASP A 12 20.121 2.888 -3.227 1.00 0.00 N ATOM 184 CA ASP A 12 20.291 3.724 -4.447 1.00 0.00 C ATOM 185 C ASP A 12 19.484 5.018 -4.302 1.00 0.00 C ATOM 186 O ASP A 12 19.985 6.099 -4.540 1.00 0.00 O ATOM 187 CB ASP A 12 19.808 2.945 -5.675 1.00 0.00 C ATOM 188 CG ASP A 12 18.282 2.833 -5.657 1.00 0.00 C ATOM 189 OD1 ASP A 12 17.784 1.874 -5.092 1.00 0.00 O ATOM 190 OD2 ASP A 12 17.638 3.709 -6.210 1.00 0.00 O ATOM 0 H ASP A 12 19.576 2.035 -3.355 1.00 0.00 H new ATOM 0 HA ASP A 12 21.345 3.972 -4.571 1.00 0.00 H new ATOM 0 HB2 ASP A 12 20.133 3.448 -6.586 1.00 0.00 H new ATOM 0 HB3 ASP A 12 20.254 1.950 -5.683 1.00 0.00 H new ATOM 195 N ALA A 13 18.240 4.921 -3.917 1.00 0.00 N ATOM 196 CA ALA A 13 17.411 6.148 -3.764 1.00 0.00 C ATOM 197 C ALA A 13 17.205 6.461 -2.279 1.00 0.00 C ATOM 198 O ALA A 13 16.795 7.546 -1.917 1.00 0.00 O ATOM 199 CB ALA A 13 16.052 5.928 -4.431 1.00 0.00 C ATOM 0 H ALA A 13 17.763 4.045 -3.702 1.00 0.00 H new ATOM 0 HA ALA A 13 17.923 6.986 -4.237 1.00 0.00 H new ATOM 0 HB1 ALA A 13 15.443 6.825 -4.320 1.00 0.00 H new ATOM 0 HB2 ALA A 13 16.197 5.716 -5.490 1.00 0.00 H new ATOM 0 HB3 ALA A 13 15.547 5.086 -3.958 1.00 0.00 H new ATOM 205 N PHE A 14 17.469 5.519 -1.416 1.00 0.00 N ATOM 206 CA PHE A 14 17.268 5.766 0.040 1.00 0.00 C ATOM 207 C PHE A 14 18.481 6.488 0.628 1.00 0.00 C ATOM 208 O PHE A 14 18.372 7.578 1.155 1.00 0.00 O ATOM 209 CB PHE A 14 17.071 4.431 0.761 1.00 0.00 C ATOM 210 CG PHE A 14 15.686 3.905 0.472 1.00 0.00 C ATOM 211 CD1 PHE A 14 15.451 3.150 -0.684 1.00 0.00 C ATOM 212 CD2 PHE A 14 14.636 4.175 1.357 1.00 0.00 C ATOM 213 CE1 PHE A 14 14.166 2.665 -0.954 1.00 0.00 C ATOM 214 CE2 PHE A 14 13.351 3.690 1.087 1.00 0.00 C ATOM 215 CZ PHE A 14 13.116 2.935 -0.068 1.00 0.00 C ATOM 0 H PHE A 14 17.815 4.590 -1.656 1.00 0.00 H new ATOM 0 HA PHE A 14 16.385 6.391 0.174 1.00 0.00 H new ATOM 0 HB2 PHE A 14 17.821 3.712 0.431 1.00 0.00 H new ATOM 0 HB3 PHE A 14 17.206 4.562 1.835 1.00 0.00 H new ATOM 0 HD1 PHE A 14 16.261 2.942 -1.367 1.00 0.00 H new ATOM 0 HD2 PHE A 14 14.817 4.758 2.248 1.00 0.00 H new ATOM 0 HE1 PHE A 14 13.985 2.083 -1.845 1.00 0.00 H new ATOM 0 HE2 PHE A 14 12.541 3.898 1.770 1.00 0.00 H new ATOM 0 HZ PHE A 14 12.125 2.561 -0.276 1.00 0.00 H new ATOM 225 N SER A 15 19.631 5.885 0.555 1.00 0.00 N ATOM 226 CA SER A 15 20.849 6.527 1.120 1.00 0.00 C ATOM 227 C SER A 15 21.921 6.648 0.035 1.00 0.00 C ATOM 228 O SER A 15 22.758 5.781 -0.106 1.00 0.00 O ATOM 229 CB SER A 15 21.383 5.675 2.271 1.00 0.00 C ATOM 230 OG SER A 15 22.676 6.138 2.638 1.00 0.00 O ATOM 0 H SER A 15 19.782 4.972 0.127 1.00 0.00 H new ATOM 0 HA SER A 15 20.596 7.522 1.487 1.00 0.00 H new ATOM 0 HB2 SER A 15 20.708 5.732 3.125 1.00 0.00 H new ATOM 0 HB3 SER A 15 21.430 4.628 1.972 1.00 0.00 H new ATOM 0 HG SER A 15 23.021 5.594 3.377 1.00 0.00 H new ATOM 236 N PRO A 16 21.858 7.730 -0.694 1.00 0.00 N ATOM 237 CA PRO A 16 22.782 8.098 -1.814 1.00 0.00 C ATOM 238 C PRO A 16 23.963 8.903 -1.275 1.00 0.00 C ATOM 239 O PRO A 16 25.098 8.473 -1.331 1.00 0.00 O ATOM 240 CB PRO A 16 21.947 8.953 -2.756 1.00 0.00 C ATOM 241 CG PRO A 16 20.833 9.553 -1.917 1.00 0.00 C ATOM 242 CD PRO A 16 20.844 8.829 -0.568 1.00 0.00 C ATOM 0 HA PRO A 16 23.190 7.220 -2.315 1.00 0.00 H new ATOM 0 HB2 PRO A 16 22.554 9.735 -3.212 1.00 0.00 H new ATOM 0 HB3 PRO A 16 21.540 8.351 -3.569 1.00 0.00 H new ATOM 0 HG2 PRO A 16 20.987 10.623 -1.781 1.00 0.00 H new ATOM 0 HG3 PRO A 16 19.870 9.430 -2.412 1.00 0.00 H new ATOM 0 HD2 PRO A 16 21.108 9.512 0.239 1.00 0.00 H new ATOM 0 HD3 PRO A 16 19.859 8.425 -0.334 1.00 0.00 H new ATOM 250 N GLN A 17 23.707 10.067 -0.745 1.00 0.00 N ATOM 251 CA GLN A 17 24.821 10.888 -0.198 1.00 0.00 C ATOM 252 C GLN A 17 25.570 10.055 0.836 1.00 0.00 C ATOM 253 O GLN A 17 26.748 9.788 0.704 1.00 0.00 O ATOM 254 CB GLN A 17 24.257 12.149 0.460 1.00 0.00 C ATOM 255 CG GLN A 17 24.471 13.346 -0.470 1.00 0.00 C ATOM 256 CD GLN A 17 23.547 13.220 -1.683 1.00 0.00 C ATOM 257 OE1 GLN A 17 23.977 12.838 -2.753 1.00 0.00 O ATOM 258 NE2 GLN A 17 22.285 13.529 -1.560 1.00 0.00 N ATOM 0 H GLN A 17 22.779 10.483 -0.668 1.00 0.00 H new ATOM 0 HA GLN A 17 25.498 11.184 -0.999 1.00 0.00 H new ATOM 0 HB2 GLN A 17 23.195 12.021 0.667 1.00 0.00 H new ATOM 0 HB3 GLN A 17 24.749 12.325 1.417 1.00 0.00 H new ATOM 0 HG2 GLN A 17 24.266 14.275 0.062 1.00 0.00 H new ATOM 0 HG3 GLN A 17 25.511 13.387 -0.794 1.00 0.00 H new ATOM 0 HE21 GLN A 17 21.924 13.850 -0.662 1.00 0.00 H new ATOM 0 HE22 GLN A 17 21.660 13.450 -2.362 1.00 0.00 H new ATOM 267 N VAL A 18 24.885 9.624 1.853 1.00 0.00 N ATOM 268 CA VAL A 18 25.539 8.783 2.892 1.00 0.00 C ATOM 269 C VAL A 18 26.253 7.627 2.198 1.00 0.00 C ATOM 270 O VAL A 18 27.201 7.076 2.709 1.00 0.00 O ATOM 271 CB VAL A 18 24.474 8.238 3.837 1.00 0.00 C ATOM 272 CG1 VAL A 18 25.048 7.081 4.660 1.00 0.00 C ATOM 273 CG2 VAL A 18 24.011 9.351 4.780 1.00 0.00 C ATOM 0 H VAL A 18 23.896 9.818 2.012 1.00 0.00 H new ATOM 0 HA VAL A 18 26.257 9.372 3.463 1.00 0.00 H new ATOM 0 HB VAL A 18 23.628 7.877 3.252 1.00 0.00 H new ATOM 0 HG11 VAL A 18 24.281 6.697 5.333 1.00 0.00 H new ATOM 0 HG12 VAL A 18 25.375 6.285 3.991 1.00 0.00 H new ATOM 0 HG13 VAL A 18 25.898 7.436 5.243 1.00 0.00 H new ATOM 0 HG21 VAL A 18 23.250 8.962 5.456 1.00 0.00 H new ATOM 0 HG22 VAL A 18 24.860 9.713 5.360 1.00 0.00 H new ATOM 0 HG23 VAL A 18 23.593 10.172 4.197 1.00 0.00 H new ATOM 283 N LEU A 19 25.807 7.261 1.029 1.00 0.00 N ATOM 284 CA LEU A 19 26.475 6.150 0.296 1.00 0.00 C ATOM 285 C LEU A 19 27.909 6.573 -0.024 1.00 0.00 C ATOM 286 O LEU A 19 28.858 5.885 0.294 1.00 0.00 O ATOM 287 CB LEU A 19 25.726 5.873 -1.008 1.00 0.00 C ATOM 288 CG LEU A 19 25.919 4.411 -1.407 1.00 0.00 C ATOM 289 CD1 LEU A 19 27.405 4.053 -1.342 1.00 0.00 C ATOM 290 CD2 LEU A 19 25.138 3.515 -0.444 1.00 0.00 C ATOM 0 H LEU A 19 25.011 7.682 0.550 1.00 0.00 H new ATOM 0 HA LEU A 19 26.476 5.247 0.907 1.00 0.00 H new ATOM 0 HB2 LEU A 19 24.665 6.090 -0.883 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.095 6.528 -1.797 1.00 0.00 H new ATOM 0 HG LEU A 19 25.555 4.261 -2.423 1.00 0.00 H new ATOM 0 HD11 LEU A 19 27.541 3.010 -1.627 1.00 0.00 H new ATOM 0 HD12 LEU A 19 27.963 4.692 -2.026 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.771 4.202 -0.326 1.00 0.00 H new ATOM 0 HD21 LEU A 19 25.274 2.471 -0.727 1.00 0.00 H new ATOM 0 HD22 LEU A 19 25.504 3.667 0.572 1.00 0.00 H new ATOM 0 HD23 LEU A 19 24.079 3.768 -0.490 1.00 0.00 H new ATOM 302 N ALA A 20 28.069 7.710 -0.643 1.00 0.00 N ATOM 303 CA ALA A 20 29.435 8.197 -0.977 1.00 0.00 C ATOM 304 C ALA A 20 30.266 8.261 0.301 1.00 0.00 C ATOM 305 O ALA A 20 31.364 7.757 0.370 1.00 0.00 O ATOM 306 CB ALA A 20 29.333 9.599 -1.571 1.00 0.00 C ATOM 0 H ALA A 20 27.308 8.325 -0.933 1.00 0.00 H new ATOM 0 HA ALA A 20 29.904 7.522 -1.694 1.00 0.00 H new ATOM 0 HB1 ALA A 20 30.330 9.963 -1.818 1.00 0.00 H new ATOM 0 HB2 ALA A 20 28.724 9.568 -2.474 1.00 0.00 H new ATOM 0 HB3 ALA A 20 28.872 10.269 -0.845 1.00 0.00 H new ATOM 312 N ALA A 21 29.733 8.887 1.309 1.00 0.00 N ATOM 313 CA ALA A 21 30.457 9.009 2.607 1.00 0.00 C ATOM 314 C ALA A 21 31.000 7.644 3.026 1.00 0.00 C ATOM 315 O ALA A 21 32.178 7.472 3.271 1.00 0.00 O ATOM 316 CB ALA A 21 29.469 9.503 3.670 1.00 0.00 C ATOM 0 H ALA A 21 28.813 9.327 1.291 1.00 0.00 H new ATOM 0 HA ALA A 21 31.286 9.708 2.503 1.00 0.00 H new ATOM 0 HB1 ALA A 21 29.982 9.598 4.627 1.00 0.00 H new ATOM 0 HB2 ALA A 21 29.071 10.473 3.374 1.00 0.00 H new ATOM 0 HB3 ALA A 21 28.651 8.789 3.766 1.00 0.00 H new ATOM 322 N VAL A 22 30.138 6.680 3.114 1.00 0.00 N ATOM 323 CA VAL A 22 30.567 5.314 3.522 1.00 0.00 C ATOM 324 C VAL A 22 31.678 4.825 2.590 1.00 0.00 C ATOM 325 O VAL A 22 32.618 4.184 3.015 1.00 0.00 O ATOM 326 CB VAL A 22 29.366 4.366 3.440 1.00 0.00 C ATOM 327 CG1 VAL A 22 29.848 2.914 3.468 1.00 0.00 C ATOM 328 CG2 VAL A 22 28.443 4.615 4.636 1.00 0.00 C ATOM 0 H VAL A 22 29.141 6.777 2.919 1.00 0.00 H new ATOM 0 HA VAL A 22 30.945 5.337 4.544 1.00 0.00 H new ATOM 0 HB VAL A 22 28.826 4.549 2.511 1.00 0.00 H new ATOM 0 HG11 VAL A 22 28.990 2.245 3.409 1.00 0.00 H new ATOM 0 HG12 VAL A 22 30.508 2.733 2.619 1.00 0.00 H new ATOM 0 HG13 VAL A 22 30.390 2.728 4.395 1.00 0.00 H new ATOM 0 HG21 VAL A 22 27.587 3.942 4.581 1.00 0.00 H new ATOM 0 HG22 VAL A 22 28.989 4.433 5.561 1.00 0.00 H new ATOM 0 HG23 VAL A 22 28.095 5.648 4.618 1.00 0.00 H new ATOM 338 N ILE A 23 31.578 5.120 1.324 1.00 0.00 N ATOM 339 CA ILE A 23 32.630 4.669 0.370 1.00 0.00 C ATOM 340 C ILE A 23 33.923 5.433 0.641 1.00 0.00 C ATOM 341 O ILE A 23 35.004 4.950 0.378 1.00 0.00 O ATOM 342 CB ILE A 23 32.170 4.939 -1.063 1.00 0.00 C ATOM 343 CG1 ILE A 23 30.902 4.133 -1.353 1.00 0.00 C ATOM 344 CG2 ILE A 23 33.271 4.526 -2.041 1.00 0.00 C ATOM 345 CD1 ILE A 23 30.559 4.243 -2.839 1.00 0.00 C ATOM 0 H ILE A 23 30.814 5.653 0.909 1.00 0.00 H new ATOM 0 HA ILE A 23 32.804 3.601 0.500 1.00 0.00 H new ATOM 0 HB ILE A 23 31.960 6.002 -1.181 1.00 0.00 H new ATOM 0 HG12 ILE A 23 31.051 3.089 -1.079 1.00 0.00 H new ATOM 0 HG13 ILE A 23 30.075 4.506 -0.749 1.00 0.00 H new ATOM 0 HG21 ILE A 23 32.942 4.719 -3.062 1.00 0.00 H new ATOM 0 HG22 ILE A 23 34.174 5.101 -1.836 1.00 0.00 H new ATOM 0 HG23 ILE A 23 33.483 3.463 -1.923 1.00 0.00 H new ATOM 0 HD11 ILE A 23 29.656 3.669 -3.047 1.00 0.00 H new ATOM 0 HD12 ILE A 23 30.392 5.289 -3.098 1.00 0.00 H new ATOM 0 HD13 ILE A 23 31.384 3.849 -3.433 1.00 0.00 H new ATOM 357 N PHE A 24 33.822 6.615 1.175 1.00 0.00 N ATOM 358 CA PHE A 24 35.049 7.397 1.475 1.00 0.00 C ATOM 359 C PHE A 24 35.885 6.602 2.470 1.00 0.00 C ATOM 360 O PHE A 24 37.091 6.508 2.357 1.00 0.00 O ATOM 361 CB PHE A 24 34.655 8.744 2.086 1.00 0.00 C ATOM 362 CG PHE A 24 35.743 9.754 1.814 1.00 0.00 C ATOM 363 CD1 PHE A 24 35.744 10.477 0.615 1.00 0.00 C ATOM 364 CD2 PHE A 24 36.754 9.963 2.759 1.00 0.00 C ATOM 365 CE1 PHE A 24 36.757 11.409 0.362 1.00 0.00 C ATOM 366 CE2 PHE A 24 37.766 10.895 2.506 1.00 0.00 C ATOM 367 CZ PHE A 24 37.768 11.618 1.308 1.00 0.00 C ATOM 0 H PHE A 24 32.943 7.073 1.417 1.00 0.00 H new ATOM 0 HA PHE A 24 35.621 7.577 0.565 1.00 0.00 H new ATOM 0 HB2 PHE A 24 33.711 9.086 1.662 1.00 0.00 H new ATOM 0 HB3 PHE A 24 34.502 8.638 3.160 1.00 0.00 H new ATOM 0 HD1 PHE A 24 34.964 10.316 -0.114 1.00 0.00 H new ATOM 0 HD2 PHE A 24 36.753 9.405 3.684 1.00 0.00 H new ATOM 0 HE1 PHE A 24 36.759 11.967 -0.563 1.00 0.00 H new ATOM 0 HE2 PHE A 24 38.546 11.057 3.235 1.00 0.00 H new ATOM 0 HZ PHE A 24 38.550 12.337 1.113 1.00 0.00 H new ATOM 377 N ILE A 25 35.243 6.013 3.437 1.00 0.00 N ATOM 378 CA ILE A 25 35.985 5.201 4.438 1.00 0.00 C ATOM 379 C ILE A 25 36.445 3.902 3.773 1.00 0.00 C ATOM 380 O ILE A 25 37.558 3.456 3.971 1.00 0.00 O ATOM 381 CB ILE A 25 35.066 4.882 5.618 1.00 0.00 C ATOM 382 CG1 ILE A 25 34.462 6.183 6.152 1.00 0.00 C ATOM 383 CG2 ILE A 25 35.874 4.201 6.724 1.00 0.00 C ATOM 384 CD1 ILE A 25 33.043 5.917 6.657 1.00 0.00 C ATOM 0 H ILE A 25 34.234 6.059 3.578 1.00 0.00 H new ATOM 0 HA ILE A 25 36.850 5.755 4.802 1.00 0.00 H new ATOM 0 HB ILE A 25 34.268 4.215 5.292 1.00 0.00 H new ATOM 0 HG12 ILE A 25 35.079 6.578 6.959 1.00 0.00 H new ATOM 0 HG13 ILE A 25 34.444 6.938 5.366 1.00 0.00 H new ATOM 0 HG21 ILE A 25 35.219 3.973 7.565 1.00 0.00 H new ATOM 0 HG22 ILE A 25 36.308 3.277 6.341 1.00 0.00 H new ATOM 0 HG23 ILE A 25 36.671 4.867 7.054 1.00 0.00 H new ATOM 0 HD11 ILE A 25 32.613 6.843 7.037 1.00 0.00 H new ATOM 0 HD12 ILE A 25 32.430 5.541 5.838 1.00 0.00 H new ATOM 0 HD13 ILE A 25 33.074 5.176 7.456 1.00 0.00 H new ATOM 396 N TYR A 26 35.608 3.301 2.967 1.00 0.00 N ATOM 397 CA TYR A 26 36.023 2.047 2.280 1.00 0.00 C ATOM 398 C TYR A 26 37.223 2.369 1.392 1.00 0.00 C ATOM 399 O TYR A 26 38.016 1.513 1.050 1.00 0.00 O ATOM 400 CB TYR A 26 34.868 1.530 1.418 1.00 0.00 C ATOM 401 CG TYR A 26 35.091 0.072 1.101 1.00 0.00 C ATOM 402 CD1 TYR A 26 35.859 -0.293 -0.011 1.00 0.00 C ATOM 403 CD2 TYR A 26 34.531 -0.916 1.921 1.00 0.00 C ATOM 404 CE1 TYR A 26 36.067 -1.646 -0.304 1.00 0.00 C ATOM 405 CE2 TYR A 26 34.739 -2.269 1.628 1.00 0.00 C ATOM 406 CZ TYR A 26 35.507 -2.634 0.516 1.00 0.00 C ATOM 407 OH TYR A 26 35.713 -3.968 0.227 1.00 0.00 O ATOM 0 H TYR A 26 34.663 3.623 2.758 1.00 0.00 H new ATOM 0 HA TYR A 26 36.287 1.282 3.010 1.00 0.00 H new ATOM 0 HB2 TYR A 26 33.922 1.658 1.944 1.00 0.00 H new ATOM 0 HB3 TYR A 26 34.801 2.108 0.496 1.00 0.00 H new ATOM 0 HD1 TYR A 26 36.291 0.469 -0.643 1.00 0.00 H new ATOM 0 HD2 TYR A 26 33.939 -0.634 2.779 1.00 0.00 H new ATOM 0 HE1 TYR A 26 36.659 -1.928 -1.162 1.00 0.00 H new ATOM 0 HE2 TYR A 26 34.307 -3.031 2.260 1.00 0.00 H new ATOM 0 HH TYR A 26 35.257 -4.522 0.895 1.00 0.00 H new ATOM 417 N PHE A 27 37.357 3.614 1.032 1.00 0.00 N ATOM 418 CA PHE A 27 38.493 4.050 0.179 1.00 0.00 C ATOM 419 C PHE A 27 39.696 4.321 1.074 1.00 0.00 C ATOM 420 O PHE A 27 40.835 4.204 0.674 1.00 0.00 O ATOM 421 CB PHE A 27 38.100 5.347 -0.524 1.00 0.00 C ATOM 422 CG PHE A 27 38.210 5.176 -2.021 1.00 0.00 C ATOM 423 CD1 PHE A 27 39.434 5.397 -2.665 1.00 0.00 C ATOM 424 CD2 PHE A 27 37.086 4.799 -2.766 1.00 0.00 C ATOM 425 CE1 PHE A 27 39.533 5.239 -4.053 1.00 0.00 C ATOM 426 CE2 PHE A 27 37.186 4.641 -4.153 1.00 0.00 C ATOM 427 CZ PHE A 27 38.410 4.861 -4.797 1.00 0.00 C ATOM 0 H PHE A 27 36.715 4.360 1.299 1.00 0.00 H new ATOM 0 HA PHE A 27 38.736 3.282 -0.555 1.00 0.00 H new ATOM 0 HB2 PHE A 27 37.080 5.622 -0.255 1.00 0.00 H new ATOM 0 HB3 PHE A 27 38.747 6.160 -0.194 1.00 0.00 H new ATOM 0 HD1 PHE A 27 40.301 5.689 -2.091 1.00 0.00 H new ATOM 0 HD2 PHE A 27 36.142 4.630 -2.270 1.00 0.00 H new ATOM 0 HE1 PHE A 27 40.477 5.409 -4.549 1.00 0.00 H new ATOM 0 HE2 PHE A 27 36.319 4.349 -4.727 1.00 0.00 H new ATOM 0 HZ PHE A 27 38.487 4.739 -5.867 1.00 0.00 H new ATOM 437 N ALA A 28 39.433 4.711 2.281 1.00 0.00 N ATOM 438 CA ALA A 28 40.533 5.029 3.231 1.00 0.00 C ATOM 439 C ALA A 28 41.271 3.756 3.668 1.00 0.00 C ATOM 440 O ALA A 28 42.461 3.621 3.465 1.00 0.00 O ATOM 441 CB ALA A 28 39.937 5.711 4.464 1.00 0.00 C ATOM 0 H ALA A 28 38.493 4.826 2.659 1.00 0.00 H new ATOM 0 HA ALA A 28 41.246 5.686 2.734 1.00 0.00 H new ATOM 0 HB1 ALA A 28 40.734 5.949 5.169 1.00 0.00 H new ATOM 0 HB2 ALA A 28 39.432 6.629 4.164 1.00 0.00 H new ATOM 0 HB3 ALA A 28 39.220 5.041 4.940 1.00 0.00 H new ATOM 447 N ALA A 29 40.589 2.844 4.310 1.00 0.00 N ATOM 448 CA ALA A 29 41.270 1.610 4.807 1.00 0.00 C ATOM 449 C ALA A 29 41.227 0.459 3.791 1.00 0.00 C ATOM 450 O ALA A 29 42.250 -0.035 3.360 1.00 0.00 O ATOM 451 CB ALA A 29 40.588 1.154 6.098 1.00 0.00 C ATOM 0 H ALA A 29 39.591 2.899 4.512 1.00 0.00 H new ATOM 0 HA ALA A 29 42.317 1.860 4.976 1.00 0.00 H new ATOM 0 HB1 ALA A 29 41.077 0.254 6.470 1.00 0.00 H new ATOM 0 HB2 ALA A 29 40.662 1.943 6.847 1.00 0.00 H new ATOM 0 HB3 ALA A 29 39.538 0.940 5.899 1.00 0.00 H new ATOM 457 N LEU A 30 40.058 -0.008 3.445 1.00 0.00 N ATOM 458 CA LEU A 30 39.960 -1.167 2.508 1.00 0.00 C ATOM 459 C LEU A 30 40.063 -0.717 1.051 1.00 0.00 C ATOM 460 O LEU A 30 39.565 -1.375 0.159 1.00 0.00 O ATOM 461 CB LEU A 30 38.623 -1.880 2.720 1.00 0.00 C ATOM 462 CG LEU A 30 38.328 -1.988 4.219 1.00 0.00 C ATOM 463 CD1 LEU A 30 37.108 -2.886 4.435 1.00 0.00 C ATOM 464 CD2 LEU A 30 39.537 -2.594 4.935 1.00 0.00 C ATOM 0 H LEU A 30 39.165 0.362 3.770 1.00 0.00 H new ATOM 0 HA LEU A 30 40.789 -1.843 2.718 1.00 0.00 H new ATOM 0 HB2 LEU A 30 37.824 -1.332 2.221 1.00 0.00 H new ATOM 0 HB3 LEU A 30 38.655 -2.874 2.273 1.00 0.00 H new ATOM 0 HG LEU A 30 38.126 -0.995 4.621 1.00 0.00 H new ATOM 0 HD11 LEU A 30 36.897 -2.963 5.502 1.00 0.00 H new ATOM 0 HD12 LEU A 30 36.246 -2.457 3.925 1.00 0.00 H new ATOM 0 HD13 LEU A 30 37.311 -3.878 4.032 1.00 0.00 H new ATOM 0 HD21 LEU A 30 39.327 -2.671 6.002 1.00 0.00 H new ATOM 0 HD22 LEU A 30 39.738 -3.587 4.532 1.00 0.00 H new ATOM 0 HD23 LEU A 30 40.408 -1.957 4.782 1.00 0.00 H new ATOM 476 N SER A 31 40.705 0.382 0.789 1.00 0.00 N ATOM 477 CA SER A 31 40.827 0.832 -0.627 1.00 0.00 C ATOM 478 C SER A 31 41.515 -0.259 -1.454 1.00 0.00 C ATOM 479 O SER A 31 41.023 -0.653 -2.493 1.00 0.00 O ATOM 480 CB SER A 31 41.651 2.118 -0.700 1.00 0.00 C ATOM 481 OG SER A 31 40.902 3.117 -1.380 1.00 0.00 O ATOM 0 H SER A 31 41.147 0.985 1.483 1.00 0.00 H new ATOM 0 HA SER A 31 39.830 1.022 -1.026 1.00 0.00 H new ATOM 0 HB2 SER A 31 41.906 2.458 0.304 1.00 0.00 H new ATOM 0 HB3 SER A 31 42.590 1.933 -1.222 1.00 0.00 H new ATOM 0 HG SER A 31 41.032 3.981 -0.937 1.00 0.00 H new ATOM 487 N PRO A 32 42.643 -0.702 -0.964 1.00 0.00 N ATOM 488 CA PRO A 32 43.530 -1.750 -1.564 1.00 0.00 C ATOM 489 C PRO A 32 43.209 -3.127 -0.975 1.00 0.00 C ATOM 490 O PRO A 32 43.693 -4.140 -1.442 1.00 0.00 O ATOM 491 CB PRO A 32 44.937 -1.328 -1.167 1.00 0.00 C ATOM 492 CG PRO A 32 44.795 -0.487 0.092 1.00 0.00 C ATOM 493 CD PRO A 32 43.298 -0.253 0.305 1.00 0.00 C ATOM 0 HA PRO A 32 43.403 -1.830 -2.644 1.00 0.00 H new ATOM 0 HB2 PRO A 32 45.566 -2.199 -0.983 1.00 0.00 H new ATOM 0 HB3 PRO A 32 45.410 -0.756 -1.965 1.00 0.00 H new ATOM 0 HG2 PRO A 32 45.231 -0.999 0.950 1.00 0.00 H new ATOM 0 HG3 PRO A 32 45.322 0.461 -0.015 1.00 0.00 H new ATOM 0 HD2 PRO A 32 42.929 -0.820 1.160 1.00 0.00 H new ATOM 0 HD3 PRO A 32 43.089 0.798 0.505 1.00 0.00 H new ATOM 501 N ALA A 33 42.406 -3.171 0.052 1.00 0.00 N ATOM 502 CA ALA A 33 42.059 -4.479 0.681 1.00 0.00 C ATOM 503 C ALA A 33 41.781 -5.527 -0.400 1.00 0.00 C ATOM 504 O ALA A 33 41.924 -6.712 -0.176 1.00 0.00 O ATOM 505 CB ALA A 33 40.811 -4.306 1.546 1.00 0.00 C ATOM 0 H ALA A 33 41.973 -2.355 0.485 1.00 0.00 H new ATOM 0 HA ALA A 33 42.896 -4.813 1.295 1.00 0.00 H new ATOM 0 HB1 ALA A 33 40.553 -5.259 2.008 1.00 0.00 H new ATOM 0 HB2 ALA A 33 41.007 -3.567 2.323 1.00 0.00 H new ATOM 0 HB3 ALA A 33 39.982 -3.968 0.925 1.00 0.00 H new ATOM 511 N ILE A 34 41.371 -5.097 -1.562 1.00 0.00 N ATOM 512 CA ILE A 34 41.068 -6.059 -2.663 1.00 0.00 C ATOM 513 C ILE A 34 42.086 -7.210 -2.665 1.00 0.00 C ATOM 514 O ILE A 34 41.784 -8.312 -2.253 1.00 0.00 O ATOM 515 CB ILE A 34 41.117 -5.315 -4.004 1.00 0.00 C ATOM 516 CG1 ILE A 34 39.837 -4.491 -4.171 1.00 0.00 C ATOM 517 CG2 ILE A 34 41.223 -6.318 -5.155 1.00 0.00 C ATOM 518 CD1 ILE A 34 40.115 -3.027 -3.822 1.00 0.00 C ATOM 0 H ILE A 34 41.232 -4.115 -1.799 1.00 0.00 H new ATOM 0 HA ILE A 34 40.074 -6.480 -2.510 1.00 0.00 H new ATOM 0 HB ILE A 34 41.987 -4.659 -4.018 1.00 0.00 H new ATOM 0 HG12 ILE A 34 39.475 -4.568 -5.196 1.00 0.00 H new ATOM 0 HG13 ILE A 34 39.052 -4.886 -3.526 1.00 0.00 H new ATOM 0 HG21 ILE A 34 41.257 -5.781 -6.103 1.00 0.00 H new ATOM 0 HG22 ILE A 34 42.131 -6.909 -5.040 1.00 0.00 H new ATOM 0 HG23 ILE A 34 40.356 -6.979 -5.143 1.00 0.00 H new ATOM 0 HD11 ILE A 34 39.202 -2.445 -3.942 1.00 0.00 H new ATOM 0 HD12 ILE A 34 40.456 -2.958 -2.789 1.00 0.00 H new ATOM 0 HD13 ILE A 34 40.885 -2.635 -4.486 1.00 0.00 H new ATOM 530 N THR A 35 43.281 -6.972 -3.137 1.00 0.00 N ATOM 531 CA THR A 35 44.295 -8.065 -3.174 1.00 0.00 C ATOM 532 C THR A 35 44.998 -8.182 -1.818 1.00 0.00 C ATOM 533 O THR A 35 45.473 -9.238 -1.448 1.00 0.00 O ATOM 534 CB THR A 35 45.332 -7.766 -4.260 1.00 0.00 C ATOM 535 OG1 THR A 35 46.429 -8.658 -4.123 1.00 0.00 O ATOM 536 CG2 THR A 35 45.822 -6.325 -4.116 1.00 0.00 C ATOM 0 H THR A 35 43.598 -6.072 -3.497 1.00 0.00 H new ATOM 0 HA THR A 35 43.791 -9.006 -3.396 1.00 0.00 H new ATOM 0 HB THR A 35 44.878 -7.896 -5.243 1.00 0.00 H new ATOM 0 HG1 THR A 35 47.093 -8.469 -4.818 1.00 0.00 H new ATOM 0 HG21 THR A 35 46.560 -6.113 -4.889 1.00 0.00 H new ATOM 0 HG22 THR A 35 44.979 -5.642 -4.222 1.00 0.00 H new ATOM 0 HG23 THR A 35 46.276 -6.192 -3.134 1.00 0.00 H new ATOM 544 N PHE A 36 45.076 -7.113 -1.075 1.00 0.00 N ATOM 545 CA PHE A 36 45.756 -7.184 0.249 1.00 0.00 C ATOM 546 C PHE A 36 44.810 -7.799 1.282 1.00 0.00 C ATOM 547 O PHE A 36 43.652 -7.443 1.369 1.00 0.00 O ATOM 548 CB PHE A 36 46.164 -5.782 0.704 1.00 0.00 C ATOM 549 CG PHE A 36 47.025 -5.892 1.940 1.00 0.00 C ATOM 550 CD1 PHE A 36 48.051 -6.843 1.994 1.00 0.00 C ATOM 551 CD2 PHE A 36 46.796 -5.047 3.033 1.00 0.00 C ATOM 552 CE1 PHE A 36 48.847 -6.950 3.141 1.00 0.00 C ATOM 553 CE2 PHE A 36 47.593 -5.154 4.180 1.00 0.00 C ATOM 554 CZ PHE A 36 48.619 -6.106 4.233 1.00 0.00 C ATOM 0 H PHE A 36 44.701 -6.198 -1.325 1.00 0.00 H new ATOM 0 HA PHE A 36 46.647 -7.804 0.156 1.00 0.00 H new ATOM 0 HB2 PHE A 36 46.710 -5.274 -0.090 1.00 0.00 H new ATOM 0 HB3 PHE A 36 45.278 -5.183 0.915 1.00 0.00 H new ATOM 0 HD1 PHE A 36 48.229 -7.494 1.151 1.00 0.00 H new ATOM 0 HD2 PHE A 36 46.005 -4.313 2.992 1.00 0.00 H new ATOM 0 HE1 PHE A 36 49.638 -7.685 3.183 1.00 0.00 H new ATOM 0 HE2 PHE A 36 47.416 -4.503 5.023 1.00 0.00 H new ATOM 0 HZ PHE A 36 49.234 -6.188 5.117 1.00 0.00 H new ATOM 564 N GLY A 37 45.300 -8.720 2.066 1.00 0.00 N ATOM 565 CA GLY A 37 44.437 -9.361 3.099 1.00 0.00 C ATOM 566 C GLY A 37 45.298 -9.780 4.292 1.00 0.00 C ATOM 567 O GLY A 37 45.943 -10.810 4.274 1.00 0.00 O ATOM 0 H GLY A 37 46.262 -9.057 2.036 1.00 0.00 H new ATOM 0 HA2 GLY A 37 43.661 -8.667 3.422 1.00 0.00 H new ATOM 0 HA3 GLY A 37 43.932 -10.230 2.678 1.00 0.00 H new ATOM 571 N GLY A 38 45.317 -8.989 5.329 1.00 0.00 N ATOM 572 CA GLY A 38 46.139 -9.342 6.520 1.00 0.00 C ATOM 573 C GLY A 38 46.537 -8.064 7.257 1.00 0.00 C ATOM 574 O GLY A 38 47.612 -7.531 7.062 1.00 0.00 O ATOM 0 H GLY A 38 44.799 -8.114 5.403 1.00 0.00 H new ATOM 0 HA2 GLY A 38 45.575 -9.997 7.184 1.00 0.00 H new ATOM 0 HA3 GLY A 38 47.029 -9.890 6.212 1.00 0.00 H new ATOM 578 N LEU A 39 45.675 -7.565 8.099 1.00 0.00 N ATOM 579 CA LEU A 39 45.996 -6.317 8.846 1.00 0.00 C ATOM 580 C LEU A 39 46.839 -6.653 10.079 1.00 0.00 C ATOM 581 O LEU A 39 46.569 -7.603 10.788 1.00 0.00 O ATOM 582 CB LEU A 39 44.695 -5.643 9.288 1.00 0.00 C ATOM 583 CG LEU A 39 43.846 -6.641 10.077 1.00 0.00 C ATOM 584 CD1 LEU A 39 43.822 -6.235 11.551 1.00 0.00 C ATOM 585 CD2 LEU A 39 42.417 -6.646 9.529 1.00 0.00 C ATOM 0 H LEU A 39 44.761 -7.969 8.302 1.00 0.00 H new ATOM 0 HA LEU A 39 46.558 -5.644 8.199 1.00 0.00 H new ATOM 0 HB2 LEU A 39 44.916 -4.771 9.903 1.00 0.00 H new ATOM 0 HB3 LEU A 39 44.143 -5.288 8.418 1.00 0.00 H new ATOM 0 HG LEU A 39 44.276 -7.638 9.979 1.00 0.00 H new ATOM 0 HD11 LEU A 39 43.217 -6.946 12.114 1.00 0.00 H new ATOM 0 HD12 LEU A 39 44.839 -6.232 11.944 1.00 0.00 H new ATOM 0 HD13 LEU A 39 43.393 -5.238 11.647 1.00 0.00 H new ATOM 0 HD21 LEU A 39 41.814 -7.358 10.093 1.00 0.00 H new ATOM 0 HD22 LEU A 39 41.987 -5.649 9.626 1.00 0.00 H new ATOM 0 HD23 LEU A 39 42.431 -6.935 8.478 1.00 0.00 H new ATOM 597 N LEU A 40 47.854 -5.877 10.343 1.00 0.00 N ATOM 598 CA LEU A 40 48.708 -6.144 11.534 1.00 0.00 C ATOM 599 C LEU A 40 48.381 -5.117 12.619 1.00 0.00 C ATOM 600 O LEU A 40 47.988 -5.460 13.716 1.00 0.00 O ATOM 601 CB LEU A 40 50.185 -6.028 11.142 1.00 0.00 C ATOM 602 CG LEU A 40 51.068 -6.477 12.310 1.00 0.00 C ATOM 603 CD1 LEU A 40 51.063 -5.402 13.398 1.00 0.00 C ATOM 604 CD2 LEU A 40 50.529 -7.788 12.889 1.00 0.00 C ATOM 0 H LEU A 40 48.129 -5.069 9.785 1.00 0.00 H new ATOM 0 HA LEU A 40 48.516 -7.149 11.909 1.00 0.00 H new ATOM 0 HB2 LEU A 40 50.387 -6.642 10.264 1.00 0.00 H new ATOM 0 HB3 LEU A 40 50.419 -4.998 10.872 1.00 0.00 H new ATOM 0 HG LEU A 40 52.086 -6.630 11.953 1.00 0.00 H new ATOM 0 HD11 LEU A 40 51.692 -5.722 14.229 1.00 0.00 H new ATOM 0 HD12 LEU A 40 51.450 -4.469 12.989 1.00 0.00 H new ATOM 0 HD13 LEU A 40 50.044 -5.248 13.753 1.00 0.00 H new ATOM 0 HD21 LEU A 40 51.159 -8.105 13.720 1.00 0.00 H new ATOM 0 HD22 LEU A 40 49.509 -7.637 13.244 1.00 0.00 H new ATOM 0 HD23 LEU A 40 50.534 -8.556 12.116 1.00 0.00 H new ATOM 616 N GLY A 41 48.534 -3.857 12.317 1.00 0.00 N ATOM 617 CA GLY A 41 48.226 -2.805 13.327 1.00 0.00 C ATOM 618 C GLY A 41 47.969 -1.475 12.616 1.00 0.00 C ATOM 619 O GLY A 41 48.539 -1.195 11.580 1.00 0.00 O ATOM 0 H GLY A 41 48.859 -3.510 11.414 1.00 0.00 H new ATOM 0 HA2 GLY A 41 47.352 -3.092 13.912 1.00 0.00 H new ATOM 0 HA3 GLY A 41 49.057 -2.702 14.025 1.00 0.00 H new ATOM 623 N GLU A 42 47.118 -0.652 13.164 1.00 0.00 N ATOM 624 CA GLU A 42 46.831 0.658 12.515 1.00 0.00 C ATOM 625 C GLU A 42 48.065 1.556 12.624 1.00 0.00 C ATOM 626 O GLU A 42 48.408 2.269 11.702 1.00 0.00 O ATOM 627 CB GLU A 42 45.649 1.331 13.215 1.00 0.00 C ATOM 628 CG GLU A 42 44.388 0.486 13.021 1.00 0.00 C ATOM 629 CD GLU A 42 43.449 0.693 14.212 1.00 0.00 C ATOM 630 OE1 GLU A 42 42.883 1.768 14.315 1.00 0.00 O ATOM 631 OE2 GLU A 42 43.314 -0.228 15.001 1.00 0.00 O ATOM 0 H GLU A 42 46.610 -0.829 14.031 1.00 0.00 H new ATOM 0 HA GLU A 42 46.585 0.497 11.465 1.00 0.00 H new ATOM 0 HB2 GLU A 42 45.861 1.447 14.278 1.00 0.00 H new ATOM 0 HB3 GLU A 42 45.495 2.331 12.810 1.00 0.00 H new ATOM 0 HG2 GLU A 42 43.887 0.768 12.095 1.00 0.00 H new ATOM 0 HG3 GLU A 42 44.653 -0.567 12.932 1.00 0.00 H new ATOM 638 N LYS A 43 48.737 1.527 13.743 1.00 0.00 N ATOM 639 CA LYS A 43 49.948 2.380 13.907 1.00 0.00 C ATOM 640 C LYS A 43 51.022 1.938 12.910 1.00 0.00 C ATOM 641 O LYS A 43 51.984 2.670 12.742 1.00 0.00 O ATOM 642 CB LYS A 43 50.486 2.238 15.333 1.00 0.00 C ATOM 643 CG LYS A 43 50.782 0.766 15.624 1.00 0.00 C ATOM 644 CD LYS A 43 51.551 0.648 16.943 1.00 0.00 C ATOM 645 CE LYS A 43 52.926 1.303 16.796 1.00 0.00 C ATOM 646 NZ LYS A 43 53.005 2.495 17.688 1.00 0.00 N ATOM 647 OXT LYS A 43 50.865 0.875 12.331 1.00 0.00 O ATOM 0 H LYS A 43 48.500 0.950 14.550 1.00 0.00 H new ATOM 0 HA LYS A 43 49.685 3.421 13.721 1.00 0.00 H new ATOM 0 HB2 LYS A 43 51.392 2.832 15.452 1.00 0.00 H new ATOM 0 HB3 LYS A 43 49.757 2.621 16.047 1.00 0.00 H new ATOM 0 HG2 LYS A 43 49.851 0.202 15.682 1.00 0.00 H new ATOM 0 HG3 LYS A 43 51.366 0.334 14.811 1.00 0.00 H new ATOM 0 HD2 LYS A 43 50.992 1.129 17.746 1.00 0.00 H new ATOM 0 HD3 LYS A 43 51.664 -0.401 17.217 1.00 0.00 H new ATOM 0 HE2 LYS A 43 53.710 0.590 17.053 1.00 0.00 H new ATOM 0 HE3 LYS A 43 53.091 1.599 15.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 53.939 2.941 17.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 52.266 3.177 17.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 52.865 2.200 18.675 1.00 0.00 H new TER 661 LYS A 43