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 180: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= 0.0526 USER MOD Single : A 11 THR OG1 : rot -92:sc= -0.114 USER MOD Single : A 15 SER OG : rot -66:sc= -0.996! USER MOD Single : A 17 GLN : amide:sc= -0.448 K(o=-0.45,f=-3.6!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -120:sc= -0.732! USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.0113 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 23.197 -1.088 -19.093 1.00 0.00 C HETATM 2 O ACE A 1 23.856 -2.034 -19.476 1.00 0.00 O HETATM 3 CH3 ACE A 1 21.822 -0.785 -19.693 1.00 0.00 C HETATM 0 H1 ACE A 1 21.066 -0.823 -18.908 1.00 0.00 H new HETATM 0 H2 ACE A 1 21.831 0.209 -20.140 1.00 0.00 H new HETATM 0 H3 ACE A 1 21.588 -1.525 -20.458 1.00 0.00 H new ATOM 7 N ARG A 2 23.637 -0.291 -18.156 1.00 0.00 N ATOM 8 CA ARG A 2 24.970 -0.539 -17.537 1.00 0.00 C ATOM 9 C ARG A 2 24.802 -0.804 -16.036 1.00 0.00 C ATOM 10 O ARG A 2 24.866 -1.934 -15.594 1.00 0.00 O ATOM 11 CB ARG A 2 25.872 0.681 -17.756 1.00 0.00 C ATOM 12 CG ARG A 2 27.334 0.278 -17.546 1.00 0.00 C ATOM 13 CD ARG A 2 28.229 1.093 -18.482 1.00 0.00 C ATOM 14 NE ARG A 2 29.162 0.179 -19.200 1.00 0.00 N ATOM 15 CZ ARG A 2 29.832 0.610 -20.234 1.00 0.00 C ATOM 16 NH1 ARG A 2 29.955 1.892 -20.448 1.00 0.00 N ATOM 17 NH2 ARG A 2 30.382 -0.240 -21.056 1.00 0.00 N ATOM 0 H ARG A 2 23.132 0.518 -17.794 1.00 0.00 H new ATOM 0 HA ARG A 2 25.429 -1.411 -18.002 1.00 0.00 H new ATOM 0 HB2 ARG A 2 25.733 1.074 -18.763 1.00 0.00 H new ATOM 0 HB3 ARG A 2 25.600 1.477 -17.063 1.00 0.00 H new ATOM 0 HG2 ARG A 2 27.624 0.449 -16.509 1.00 0.00 H new ATOM 0 HG3 ARG A 2 27.460 -0.787 -17.741 1.00 0.00 H new ATOM 0 HD2 ARG A 2 27.619 1.643 -19.198 1.00 0.00 H new ATOM 0 HD3 ARG A 2 28.793 1.831 -17.912 1.00 0.00 H new ATOM 0 HE ARG A 2 29.277 -0.784 -18.883 1.00 0.00 H new ATOM 0 HH11 ARG A 2 29.527 2.560 -19.806 1.00 0.00 H new ATOM 0 HH12 ARG A 2 30.479 2.226 -21.257 1.00 0.00 H new ATOM 0 HH21 ARG A 2 30.289 -1.242 -20.891 1.00 0.00 H new ATOM 0 HH22 ARG A 2 30.905 0.097 -21.864 1.00 0.00 H new ATOM 31 N TYR A 3 24.583 0.224 -15.253 1.00 0.00 N ATOM 32 CA TYR A 3 24.407 0.037 -13.779 1.00 0.00 C ATOM 33 C TYR A 3 25.352 -1.057 -13.271 1.00 0.00 C ATOM 34 O TYR A 3 24.981 -2.212 -13.196 1.00 0.00 O ATOM 35 CB TYR A 3 22.960 -0.362 -13.478 1.00 0.00 C ATOM 36 CG TYR A 3 22.398 -1.158 -14.632 1.00 0.00 C ATOM 37 CD1 TYR A 3 21.784 -0.499 -15.704 1.00 0.00 C ATOM 38 CD2 TYR A 3 22.490 -2.555 -14.629 1.00 0.00 C ATOM 39 CE1 TYR A 3 21.262 -1.237 -16.773 1.00 0.00 C ATOM 40 CE2 TYR A 3 21.968 -3.293 -15.698 1.00 0.00 C ATOM 41 CZ TYR A 3 21.353 -2.634 -16.770 1.00 0.00 C ATOM 42 OH TYR A 3 20.839 -3.361 -17.824 1.00 0.00 O ATOM 0 H TYR A 3 24.518 1.190 -15.574 1.00 0.00 H new ATOM 0 HA TYR A 3 24.640 0.975 -13.275 1.00 0.00 H new ATOM 0 HB2 TYR A 3 22.919 -0.953 -12.563 1.00 0.00 H new ATOM 0 HB3 TYR A 3 22.355 0.529 -13.310 1.00 0.00 H new ATOM 0 HD1 TYR A 3 21.713 0.579 -15.706 1.00 0.00 H new ATOM 0 HD2 TYR A 3 22.964 -3.063 -13.802 1.00 0.00 H new ATOM 0 HE1 TYR A 3 20.789 -0.729 -17.600 1.00 0.00 H new ATOM 0 HE2 TYR A 3 22.040 -4.371 -15.696 1.00 0.00 H new ATOM 0 HH TYR A 3 20.986 -4.317 -17.665 1.00 0.00 H new ATOM 52 N PRO A 4 26.547 -0.652 -12.940 1.00 0.00 N ATOM 53 CA PRO A 4 27.658 -1.514 -12.416 1.00 0.00 C ATOM 54 C PRO A 4 27.556 -1.660 -10.894 1.00 0.00 C ATOM 55 O PRO A 4 27.225 -2.711 -10.382 1.00 0.00 O ATOM 56 CB PRO A 4 28.941 -0.787 -12.790 1.00 0.00 C ATOM 57 CG PRO A 4 28.580 0.676 -12.942 1.00 0.00 C ATOM 58 CD PRO A 4 27.054 0.761 -13.018 1.00 0.00 C ATOM 0 HA PRO A 4 27.620 -2.520 -12.834 1.00 0.00 H new ATOM 0 HB2 PRO A 4 29.701 -0.921 -12.020 1.00 0.00 H new ATOM 0 HB3 PRO A 4 29.354 -1.183 -13.718 1.00 0.00 H new ATOM 0 HG2 PRO A 4 28.956 1.254 -12.098 1.00 0.00 H new ATOM 0 HG3 PRO A 4 29.034 1.093 -13.841 1.00 0.00 H new ATOM 0 HD2 PRO A 4 26.657 1.362 -12.200 1.00 0.00 H new ATOM 0 HD3 PRO A 4 26.737 1.237 -13.946 1.00 0.00 H new ATOM 66 N TYR A 5 27.849 -0.615 -10.166 1.00 0.00 N ATOM 67 CA TYR A 5 27.782 -0.694 -8.677 1.00 0.00 C ATOM 68 C TYR A 5 26.321 -0.683 -8.216 1.00 0.00 C ATOM 69 O TYR A 5 25.969 -1.309 -7.237 1.00 0.00 O ATOM 70 CB TYR A 5 28.513 0.508 -8.075 1.00 0.00 C ATOM 71 CG TYR A 5 29.824 0.055 -7.476 1.00 0.00 C ATOM 72 CD1 TYR A 5 29.830 -0.806 -6.371 1.00 0.00 C ATOM 73 CD2 TYR A 5 31.033 0.499 -8.024 1.00 0.00 C ATOM 74 CE1 TYR A 5 31.046 -1.222 -5.816 1.00 0.00 C ATOM 75 CE2 TYR A 5 32.248 0.083 -7.468 1.00 0.00 C ATOM 76 CZ TYR A 5 32.255 -0.778 -6.364 1.00 0.00 C ATOM 77 OH TYR A 5 33.453 -1.187 -5.816 1.00 0.00 O ATOM 0 H TYR A 5 28.132 0.291 -10.539 1.00 0.00 H new ATOM 0 HA TYR A 5 28.254 -1.619 -8.345 1.00 0.00 H new ATOM 0 HB2 TYR A 5 28.693 1.259 -8.844 1.00 0.00 H new ATOM 0 HB3 TYR A 5 27.894 0.977 -7.310 1.00 0.00 H new ATOM 0 HD1 TYR A 5 28.897 -1.149 -5.948 1.00 0.00 H new ATOM 0 HD2 TYR A 5 31.028 1.163 -8.876 1.00 0.00 H new ATOM 0 HE1 TYR A 5 31.051 -1.886 -4.964 1.00 0.00 H new ATOM 0 HE2 TYR A 5 33.181 0.426 -7.891 1.00 0.00 H new ATOM 0 HH TYR A 5 34.195 -0.788 -6.317 1.00 0.00 H new ATOM 87 N TYR A 6 25.472 0.024 -8.913 1.00 0.00 N ATOM 88 CA TYR A 6 24.032 0.082 -8.518 1.00 0.00 C ATOM 89 C TYR A 6 23.552 -1.305 -8.100 1.00 0.00 C ATOM 90 O TYR A 6 22.827 -1.467 -7.140 1.00 0.00 O ATOM 91 CB TYR A 6 23.206 0.541 -9.718 1.00 0.00 C ATOM 92 CG TYR A 6 21.813 0.908 -9.265 1.00 0.00 C ATOM 93 CD1 TYR A 6 20.913 -0.095 -8.885 1.00 0.00 C ATOM 94 CD2 TYR A 6 21.422 2.251 -9.225 1.00 0.00 C ATOM 95 CE1 TYR A 6 19.622 0.246 -8.465 1.00 0.00 C ATOM 96 CE2 TYR A 6 20.130 2.592 -8.805 1.00 0.00 C ATOM 97 CZ TYR A 6 19.230 1.589 -8.426 1.00 0.00 C ATOM 98 OH TYR A 6 17.958 1.925 -8.013 1.00 0.00 O ATOM 0 H TYR A 6 25.714 0.566 -9.742 1.00 0.00 H new ATOM 0 HA TYR A 6 23.916 0.776 -7.686 1.00 0.00 H new ATOM 0 HB2 TYR A 6 23.682 1.399 -10.193 1.00 0.00 H new ATOM 0 HB3 TYR A 6 23.159 -0.252 -10.465 1.00 0.00 H new ATOM 0 HD1 TYR A 6 21.215 -1.132 -8.916 1.00 0.00 H new ATOM 0 HD2 TYR A 6 22.116 3.025 -9.518 1.00 0.00 H new ATOM 0 HE1 TYR A 6 18.928 -0.528 -8.171 1.00 0.00 H new ATOM 0 HE2 TYR A 6 19.828 3.629 -8.774 1.00 0.00 H new ATOM 0 HH TYR A 6 17.850 2.899 -8.044 1.00 0.00 H new ATOM 108 N LEU A 7 23.933 -2.302 -8.835 1.00 0.00 N ATOM 109 CA LEU A 7 23.487 -3.688 -8.511 1.00 0.00 C ATOM 110 C LEU A 7 24.177 -4.199 -7.242 1.00 0.00 C ATOM 111 O LEU A 7 23.583 -4.891 -6.439 1.00 0.00 O ATOM 112 CB LEU A 7 23.842 -4.608 -9.678 1.00 0.00 C ATOM 113 CG LEU A 7 22.559 -5.137 -10.317 1.00 0.00 C ATOM 114 CD1 LEU A 7 21.796 -5.982 -9.297 1.00 0.00 C ATOM 115 CD2 LEU A 7 21.689 -3.958 -10.758 1.00 0.00 C ATOM 0 H LEU A 7 24.538 -2.222 -9.652 1.00 0.00 H new ATOM 0 HA LEU A 7 22.410 -3.681 -8.343 1.00 0.00 H new ATOM 0 HB2 LEU A 7 24.432 -4.065 -10.417 1.00 0.00 H new ATOM 0 HB3 LEU A 7 24.455 -5.438 -9.327 1.00 0.00 H new ATOM 0 HG LEU A 7 22.807 -5.750 -11.184 1.00 0.00 H new ATOM 0 HD11 LEU A 7 20.880 -6.361 -9.751 1.00 0.00 H new ATOM 0 HD12 LEU A 7 22.418 -6.820 -8.981 1.00 0.00 H new ATOM 0 HD13 LEU A 7 21.546 -5.369 -8.431 1.00 0.00 H new ATOM 0 HD21 LEU A 7 20.773 -4.333 -11.214 1.00 0.00 H new ATOM 0 HD22 LEU A 7 21.439 -3.346 -9.891 1.00 0.00 H new ATOM 0 HD23 LEU A 7 22.235 -3.354 -11.483 1.00 0.00 H new ATOM 127 N SER A 8 25.431 -3.893 -7.071 1.00 0.00 N ATOM 128 CA SER A 8 26.171 -4.390 -5.872 1.00 0.00 C ATOM 129 C SER A 8 25.599 -3.801 -4.573 1.00 0.00 C ATOM 130 O SER A 8 25.900 -4.275 -3.496 1.00 0.00 O ATOM 131 CB SER A 8 27.646 -4.005 -5.993 1.00 0.00 C ATOM 132 OG SER A 8 28.015 -3.983 -7.366 1.00 0.00 O ATOM 0 H SER A 8 25.980 -3.318 -7.710 1.00 0.00 H new ATOM 0 HA SER A 8 26.062 -5.474 -5.831 1.00 0.00 H new ATOM 0 HB2 SER A 8 27.816 -3.027 -5.543 1.00 0.00 H new ATOM 0 HB3 SER A 8 28.266 -4.718 -5.449 1.00 0.00 H new ATOM 0 HG SER A 8 28.960 -3.735 -7.447 1.00 0.00 H new ATOM 138 N ASP A 9 24.793 -2.774 -4.645 1.00 0.00 N ATOM 139 CA ASP A 9 24.241 -2.188 -3.384 1.00 0.00 C ATOM 140 C ASP A 9 22.913 -2.851 -3.019 1.00 0.00 C ATOM 141 O ASP A 9 22.796 -3.527 -2.016 1.00 0.00 O ATOM 142 CB ASP A 9 24.015 -0.680 -3.545 1.00 0.00 C ATOM 143 CG ASP A 9 23.561 -0.349 -4.967 1.00 0.00 C ATOM 144 OD1 ASP A 9 24.401 -0.337 -5.848 1.00 0.00 O ATOM 145 OD2 ASP A 9 22.381 -0.096 -5.148 1.00 0.00 O ATOM 0 H ASP A 9 24.495 -2.320 -5.508 1.00 0.00 H new ATOM 0 HA ASP A 9 24.966 -2.365 -2.590 1.00 0.00 H new ATOM 0 HB2 ASP A 9 23.265 -0.342 -2.831 1.00 0.00 H new ATOM 0 HB3 ASP A 9 24.936 -0.143 -3.318 1.00 0.00 H new ATOM 150 N ILE A 10 21.914 -2.635 -3.821 1.00 0.00 N ATOM 151 CA ILE A 10 20.567 -3.215 -3.545 1.00 0.00 C ATOM 152 C ILE A 10 20.710 -4.632 -2.985 1.00 0.00 C ATOM 153 O ILE A 10 20.006 -5.030 -2.078 1.00 0.00 O ATOM 154 CB ILE A 10 19.756 -3.233 -4.851 1.00 0.00 C ATOM 155 CG1 ILE A 10 18.273 -3.042 -4.529 1.00 0.00 C ATOM 156 CG2 ILE A 10 19.948 -4.560 -5.596 1.00 0.00 C ATOM 157 CD1 ILE A 10 17.593 -2.302 -5.682 1.00 0.00 C ATOM 0 H ILE A 10 21.970 -2.073 -4.670 1.00 0.00 H new ATOM 0 HA ILE A 10 20.048 -2.607 -2.804 1.00 0.00 H new ATOM 0 HB ILE A 10 20.108 -2.423 -5.490 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.796 -4.010 -4.372 1.00 0.00 H new ATOM 0 HG13 ILE A 10 18.160 -2.477 -3.603 1.00 0.00 H new ATOM 0 HG21 ILE A 10 19.364 -4.548 -6.516 1.00 0.00 H new ATOM 0 HG22 ILE A 10 21.003 -4.693 -5.837 1.00 0.00 H new ATOM 0 HG23 ILE A 10 19.614 -5.383 -4.965 1.00 0.00 H new ATOM 0 HD11 ILE A 10 16.536 -2.165 -5.454 1.00 0.00 H new ATOM 0 HD12 ILE A 10 18.064 -1.328 -5.817 1.00 0.00 H new ATOM 0 HD13 ILE A 10 17.694 -2.884 -6.598 1.00 0.00 H new ATOM 169 N THR A 11 21.611 -5.393 -3.528 1.00 0.00 N ATOM 170 CA THR A 11 21.799 -6.789 -3.040 1.00 0.00 C ATOM 171 C THR A 11 22.560 -6.779 -1.712 1.00 0.00 C ATOM 172 O THR A 11 22.236 -7.510 -0.797 1.00 0.00 O ATOM 173 CB THR A 11 22.589 -7.589 -4.078 1.00 0.00 C ATOM 174 OG1 THR A 11 23.930 -7.121 -4.111 1.00 0.00 O ATOM 175 CG2 THR A 11 21.950 -7.413 -5.456 1.00 0.00 C ATOM 0 H THR A 11 22.228 -5.112 -4.290 1.00 0.00 H new ATOM 0 HA THR A 11 20.823 -7.251 -2.888 1.00 0.00 H new ATOM 0 HB THR A 11 22.578 -8.645 -3.809 1.00 0.00 H new ATOM 0 HG1 THR A 11 24.014 -6.416 -4.787 1.00 0.00 H new ATOM 0 HG21 THR A 11 22.514 -7.983 -6.194 1.00 0.00 H new ATOM 0 HG22 THR A 11 20.921 -7.772 -5.429 1.00 0.00 H new ATOM 0 HG23 THR A 11 21.959 -6.358 -5.729 1.00 0.00 H new ATOM 183 N ASP A 12 23.573 -5.964 -1.597 1.00 0.00 N ATOM 184 CA ASP A 12 24.351 -5.922 -0.326 1.00 0.00 C ATOM 185 C ASP A 12 23.599 -5.092 0.717 1.00 0.00 C ATOM 186 O ASP A 12 24.095 -4.843 1.799 1.00 0.00 O ATOM 187 CB ASP A 12 25.721 -5.292 -0.584 1.00 0.00 C ATOM 188 CG ASP A 12 26.599 -5.458 0.658 1.00 0.00 C ATOM 189 OD1 ASP A 12 26.470 -6.476 1.319 1.00 0.00 O ATOM 190 OD2 ASP A 12 27.385 -4.565 0.927 1.00 0.00 O ATOM 0 H ASP A 12 23.895 -5.327 -2.326 1.00 0.00 H new ATOM 0 HA ASP A 12 24.480 -6.938 0.047 1.00 0.00 H new ATOM 0 HB2 ASP A 12 26.195 -5.765 -1.444 1.00 0.00 H new ATOM 0 HB3 ASP A 12 25.608 -4.235 -0.824 1.00 0.00 H new ATOM 195 N ALA A 13 22.407 -4.662 0.407 1.00 0.00 N ATOM 196 CA ALA A 13 21.633 -3.851 1.385 1.00 0.00 C ATOM 197 C ALA A 13 20.886 -4.783 2.344 1.00 0.00 C ATOM 198 O ALA A 13 20.501 -4.391 3.428 1.00 0.00 O ATOM 199 CB ALA A 13 20.628 -2.970 0.639 1.00 0.00 C ATOM 0 H ALA A 13 21.937 -4.838 -0.481 1.00 0.00 H new ATOM 0 HA ALA A 13 22.316 -3.219 1.953 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.062 -2.376 1.357 1.00 0.00 H new ATOM 0 HB2 ALA A 13 21.161 -2.306 -0.041 1.00 0.00 H new ATOM 0 HB3 ALA A 13 19.945 -3.600 0.069 1.00 0.00 H new ATOM 205 N PHE A 14 20.678 -6.012 1.956 1.00 0.00 N ATOM 206 CA PHE A 14 19.958 -6.961 2.849 1.00 0.00 C ATOM 207 C PHE A 14 20.941 -7.536 3.882 1.00 0.00 C ATOM 208 O PHE A 14 20.600 -8.392 4.674 1.00 0.00 O ATOM 209 CB PHE A 14 19.315 -8.071 1.989 1.00 0.00 C ATOM 210 CG PHE A 14 20.077 -9.375 2.097 1.00 0.00 C ATOM 211 CD1 PHE A 14 19.779 -10.276 3.127 1.00 0.00 C ATOM 212 CD2 PHE A 14 21.071 -9.685 1.161 1.00 0.00 C ATOM 213 CE1 PHE A 14 20.476 -11.486 3.221 1.00 0.00 C ATOM 214 CE2 PHE A 14 21.769 -10.895 1.256 1.00 0.00 C ATOM 215 CZ PHE A 14 21.471 -11.796 2.286 1.00 0.00 C ATOM 0 H PHE A 14 20.976 -6.399 1.060 1.00 0.00 H new ATOM 0 HA PHE A 14 19.164 -6.450 3.394 1.00 0.00 H new ATOM 0 HB2 PHE A 14 18.283 -8.225 2.306 1.00 0.00 H new ATOM 0 HB3 PHE A 14 19.285 -7.752 0.947 1.00 0.00 H new ATOM 0 HD1 PHE A 14 19.012 -10.037 3.848 1.00 0.00 H new ATOM 0 HD2 PHE A 14 21.299 -8.991 0.366 1.00 0.00 H new ATOM 0 HE1 PHE A 14 20.246 -12.181 4.015 1.00 0.00 H new ATOM 0 HE2 PHE A 14 22.537 -11.134 0.535 1.00 0.00 H new ATOM 0 HZ PHE A 14 22.009 -12.730 2.359 1.00 0.00 H new ATOM 225 N SER A 15 22.156 -7.057 3.881 1.00 0.00 N ATOM 226 CA SER A 15 23.167 -7.549 4.856 1.00 0.00 C ATOM 227 C SER A 15 23.667 -6.361 5.682 1.00 0.00 C ATOM 228 O SER A 15 24.657 -5.747 5.345 1.00 0.00 O ATOM 229 CB SER A 15 24.338 -8.179 4.100 1.00 0.00 C ATOM 230 OG SER A 15 25.523 -8.052 4.875 1.00 0.00 O ATOM 0 H SER A 15 22.493 -6.339 3.239 1.00 0.00 H new ATOM 0 HA SER A 15 22.723 -8.297 5.513 1.00 0.00 H new ATOM 0 HB2 SER A 15 24.132 -9.230 3.899 1.00 0.00 H new ATOM 0 HB3 SER A 15 24.467 -7.690 3.135 1.00 0.00 H new ATOM 0 HG SER A 15 25.760 -7.105 4.958 1.00 0.00 H new ATOM 236 N PRO A 16 22.951 -6.069 6.734 1.00 0.00 N ATOM 237 CA PRO A 16 23.214 -4.950 7.695 1.00 0.00 C ATOM 238 C PRO A 16 24.179 -5.411 8.784 1.00 0.00 C ATOM 239 O PRO A 16 25.261 -4.880 8.937 1.00 0.00 O ATOM 240 CB PRO A 16 21.862 -4.612 8.303 1.00 0.00 C ATOM 241 CG PRO A 16 21.008 -5.858 8.177 1.00 0.00 C ATOM 242 CD PRO A 16 21.722 -6.797 7.204 1.00 0.00 C ATOM 0 HA PRO A 16 23.665 -4.088 7.203 1.00 0.00 H new ATOM 0 HB2 PRO A 16 21.969 -4.319 9.348 1.00 0.00 H new ATOM 0 HB3 PRO A 16 21.402 -3.772 7.782 1.00 0.00 H new ATOM 0 HG2 PRO A 16 20.878 -6.336 9.148 1.00 0.00 H new ATOM 0 HG3 PRO A 16 20.013 -5.607 7.810 1.00 0.00 H new ATOM 0 HD2 PRO A 16 21.989 -7.733 7.694 1.00 0.00 H new ATOM 0 HD3 PRO A 16 21.076 -7.050 6.364 1.00 0.00 H new ATOM 250 N GLN A 17 23.795 -6.398 9.541 1.00 0.00 N ATOM 251 CA GLN A 17 24.690 -6.899 10.620 1.00 0.00 C ATOM 252 C GLN A 17 26.034 -7.298 10.011 1.00 0.00 C ATOM 253 O GLN A 17 27.068 -7.213 10.645 1.00 0.00 O ATOM 254 CB GLN A 17 24.048 -8.121 11.284 1.00 0.00 C ATOM 255 CG GLN A 17 23.653 -7.775 12.720 1.00 0.00 C ATOM 256 CD GLN A 17 24.516 -8.578 13.695 1.00 0.00 C ATOM 257 OE1 GLN A 17 25.163 -9.532 13.309 1.00 0.00 O ATOM 258 NE2 GLN A 17 24.555 -8.231 14.953 1.00 0.00 N ATOM 0 H GLN A 17 22.900 -6.880 9.460 1.00 0.00 H new ATOM 0 HA GLN A 17 24.842 -6.118 11.365 1.00 0.00 H new ATOM 0 HB2 GLN A 17 23.170 -8.435 10.720 1.00 0.00 H new ATOM 0 HB3 GLN A 17 24.746 -8.959 11.280 1.00 0.00 H new ATOM 0 HG2 GLN A 17 23.783 -6.707 12.897 1.00 0.00 H new ATOM 0 HG3 GLN A 17 22.599 -7.999 12.882 1.00 0.00 H new ATOM 0 HE21 GLN A 17 24.013 -7.431 15.278 1.00 0.00 H new ATOM 0 HE22 GLN A 17 25.128 -8.760 15.610 1.00 0.00 H new ATOM 267 N VAL A 18 26.022 -7.745 8.786 1.00 0.00 N ATOM 268 CA VAL A 18 27.291 -8.170 8.131 1.00 0.00 C ATOM 269 C VAL A 18 27.951 -6.984 7.420 1.00 0.00 C ATOM 270 O VAL A 18 29.150 -6.833 7.458 1.00 0.00 O ATOM 271 CB VAL A 18 26.979 -9.286 7.128 1.00 0.00 C ATOM 272 CG1 VAL A 18 28.093 -9.388 6.082 1.00 0.00 C ATOM 273 CG2 VAL A 18 26.863 -10.618 7.873 1.00 0.00 C ATOM 0 H VAL A 18 25.186 -7.835 8.209 1.00 0.00 H new ATOM 0 HA VAL A 18 27.986 -8.538 8.886 1.00 0.00 H new ATOM 0 HB VAL A 18 26.040 -9.057 6.625 1.00 0.00 H new ATOM 0 HG11 VAL A 18 27.858 -10.185 5.376 1.00 0.00 H new ATOM 0 HG12 VAL A 18 28.177 -8.442 5.547 1.00 0.00 H new ATOM 0 HG13 VAL A 18 29.038 -9.610 6.578 1.00 0.00 H new ATOM 0 HG21 VAL A 18 26.641 -11.414 7.162 1.00 0.00 H new ATOM 0 HG22 VAL A 18 27.804 -10.835 8.379 1.00 0.00 H new ATOM 0 HG23 VAL A 18 26.061 -10.555 8.609 1.00 0.00 H new ATOM 283 N LEU A 19 27.198 -6.144 6.770 1.00 0.00 N ATOM 284 CA LEU A 19 27.838 -4.987 6.079 1.00 0.00 C ATOM 285 C LEU A 19 28.615 -4.177 7.111 1.00 0.00 C ATOM 286 O LEU A 19 29.804 -3.956 6.982 1.00 0.00 O ATOM 287 CB LEU A 19 26.766 -4.099 5.444 1.00 0.00 C ATOM 288 CG LEU A 19 27.418 -2.836 4.879 1.00 0.00 C ATOM 289 CD1 LEU A 19 28.239 -3.197 3.640 1.00 0.00 C ATOM 290 CD2 LEU A 19 26.329 -1.833 4.493 1.00 0.00 C ATOM 0 H LEU A 19 26.183 -6.204 6.686 1.00 0.00 H new ATOM 0 HA LEU A 19 28.506 -5.349 5.298 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.252 -4.642 4.651 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.014 -3.832 6.186 1.00 0.00 H new ATOM 0 HG LEU A 19 28.071 -2.395 5.632 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.704 -2.297 3.237 1.00 0.00 H new ATOM 0 HD12 LEU A 19 29.013 -3.914 3.913 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.586 -3.637 2.886 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.791 -0.932 4.090 1.00 0.00 H new ATOM 0 HD22 LEU A 19 25.678 -2.275 3.739 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.742 -1.577 5.375 1.00 0.00 H new ATOM 302 N ALA A 20 27.950 -3.740 8.141 1.00 0.00 N ATOM 303 CA ALA A 20 28.638 -2.951 9.196 1.00 0.00 C ATOM 304 C ALA A 20 29.828 -3.744 9.728 1.00 0.00 C ATOM 305 O ALA A 20 30.942 -3.278 9.725 1.00 0.00 O ATOM 306 CB ALA A 20 27.666 -2.684 10.344 1.00 0.00 C ATOM 0 H ALA A 20 26.954 -3.896 8.298 1.00 0.00 H new ATOM 0 HA ALA A 20 28.982 -2.006 8.775 1.00 0.00 H new ATOM 0 HB1 ALA A 20 28.169 -2.105 11.119 1.00 0.00 H new ATOM 0 HB2 ALA A 20 26.808 -2.124 9.972 1.00 0.00 H new ATOM 0 HB3 ALA A 20 27.327 -3.632 10.761 1.00 0.00 H new ATOM 312 N ALA A 21 29.596 -4.942 10.181 1.00 0.00 N ATOM 313 CA ALA A 21 30.711 -5.774 10.718 1.00 0.00 C ATOM 314 C ALA A 21 31.936 -5.637 9.816 1.00 0.00 C ATOM 315 O ALA A 21 33.032 -5.342 10.258 1.00 0.00 O ATOM 316 CB ALA A 21 30.262 -7.238 10.731 1.00 0.00 C ATOM 0 H ALA A 21 28.678 -5.385 10.203 1.00 0.00 H new ATOM 0 HA ALA A 21 30.966 -5.444 11.725 1.00 0.00 H new ATOM 0 HB1 ALA A 21 31.066 -7.862 11.121 1.00 0.00 H new ATOM 0 HB2 ALA A 21 29.381 -7.343 11.365 1.00 0.00 H new ATOM 0 HB3 ALA A 21 30.018 -7.553 9.716 1.00 0.00 H new ATOM 322 N VAL A 22 31.745 -5.862 8.556 1.00 0.00 N ATOM 323 CA VAL A 22 32.871 -5.773 7.583 1.00 0.00 C ATOM 324 C VAL A 22 33.651 -4.469 7.787 1.00 0.00 C ATOM 325 O VAL A 22 34.854 -4.476 7.960 1.00 0.00 O ATOM 326 CB VAL A 22 32.302 -5.824 6.155 1.00 0.00 C ATOM 327 CG1 VAL A 22 33.315 -5.242 5.163 1.00 0.00 C ATOM 328 CG2 VAL A 22 32.013 -7.280 5.784 1.00 0.00 C ATOM 0 H VAL A 22 30.844 -6.108 8.146 1.00 0.00 H new ATOM 0 HA VAL A 22 33.552 -6.610 7.741 1.00 0.00 H new ATOM 0 HB VAL A 22 31.385 -5.237 6.113 1.00 0.00 H new ATOM 0 HG11 VAL A 22 32.902 -5.283 4.155 1.00 0.00 H new ATOM 0 HG12 VAL A 22 33.528 -4.206 5.426 1.00 0.00 H new ATOM 0 HG13 VAL A 22 34.237 -5.823 5.201 1.00 0.00 H new ATOM 0 HG21 VAL A 22 31.609 -7.324 4.773 1.00 0.00 H new ATOM 0 HG22 VAL A 22 32.936 -7.858 5.832 1.00 0.00 H new ATOM 0 HG23 VAL A 22 31.288 -7.696 6.483 1.00 0.00 H new ATOM 338 N ILE A 23 32.984 -3.351 7.744 1.00 0.00 N ATOM 339 CA ILE A 23 33.695 -2.050 7.907 1.00 0.00 C ATOM 340 C ILE A 23 34.326 -1.947 9.296 1.00 0.00 C ATOM 341 O ILE A 23 35.503 -1.699 9.417 1.00 0.00 O ATOM 342 CB ILE A 23 32.700 -0.908 7.706 1.00 0.00 C ATOM 343 CG1 ILE A 23 32.035 -1.059 6.336 1.00 0.00 C ATOM 344 CG2 ILE A 23 33.434 0.433 7.774 1.00 0.00 C ATOM 345 CD1 ILE A 23 33.109 -1.111 5.247 1.00 0.00 C ATOM 0 H ILE A 23 31.976 -3.280 7.603 1.00 0.00 H new ATOM 0 HA ILE A 23 34.490 -1.986 7.165 1.00 0.00 H new ATOM 0 HB ILE A 23 31.942 -0.941 8.489 1.00 0.00 H new ATOM 0 HG12 ILE A 23 31.433 -1.967 6.311 1.00 0.00 H new ATOM 0 HG13 ILE A 23 31.359 -0.223 6.155 1.00 0.00 H new ATOM 0 HG21 ILE A 23 32.722 1.245 7.630 1.00 0.00 H new ATOM 0 HG22 ILE A 23 33.912 0.537 8.748 1.00 0.00 H new ATOM 0 HG23 ILE A 23 34.192 0.473 6.992 1.00 0.00 H new ATOM 0 HD11 ILE A 23 32.634 -1.219 4.272 1.00 0.00 H new ATOM 0 HD12 ILE A 23 33.692 -0.190 5.267 1.00 0.00 H new ATOM 0 HD13 ILE A 23 33.767 -1.961 5.425 1.00 0.00 H new ATOM 357 N PHE A 24 33.552 -2.125 10.335 1.00 0.00 N ATOM 358 CA PHE A 24 34.094 -2.030 11.725 1.00 0.00 C ATOM 359 C PHE A 24 35.540 -2.519 11.747 1.00 0.00 C ATOM 360 O PHE A 24 36.377 -1.986 12.446 1.00 0.00 O ATOM 361 CB PHE A 24 33.241 -2.898 12.658 1.00 0.00 C ATOM 362 CG PHE A 24 32.889 -2.113 13.898 1.00 0.00 C ATOM 363 CD1 PHE A 24 31.958 -1.070 13.823 1.00 0.00 C ATOM 364 CD2 PHE A 24 33.492 -2.426 15.122 1.00 0.00 C ATOM 365 CE1 PHE A 24 31.629 -0.341 14.972 1.00 0.00 C ATOM 366 CE2 PHE A 24 33.164 -1.697 16.271 1.00 0.00 C ATOM 367 CZ PHE A 24 32.233 -0.654 16.196 1.00 0.00 C ATOM 0 H PHE A 24 32.555 -2.335 10.279 1.00 0.00 H new ATOM 0 HA PHE A 24 34.063 -0.993 12.060 1.00 0.00 H new ATOM 0 HB2 PHE A 24 32.333 -3.216 12.146 1.00 0.00 H new ATOM 0 HB3 PHE A 24 33.786 -3.802 12.930 1.00 0.00 H new ATOM 0 HD1 PHE A 24 31.494 -0.828 12.879 1.00 0.00 H new ATOM 0 HD2 PHE A 24 34.211 -3.230 15.180 1.00 0.00 H new ATOM 0 HE1 PHE A 24 30.910 0.462 14.914 1.00 0.00 H new ATOM 0 HE2 PHE A 24 33.629 -1.939 17.215 1.00 0.00 H new ATOM 0 HZ PHE A 24 31.981 -0.091 17.082 1.00 0.00 H new ATOM 377 N ILE A 25 35.844 -3.515 10.963 1.00 0.00 N ATOM 378 CA ILE A 25 37.246 -4.019 10.920 1.00 0.00 C ATOM 379 C ILE A 25 38.100 -3.051 10.098 1.00 0.00 C ATOM 380 O ILE A 25 39.107 -2.557 10.565 1.00 0.00 O ATOM 381 CB ILE A 25 37.280 -5.409 10.283 1.00 0.00 C ATOM 382 CG1 ILE A 25 36.349 -6.348 11.056 1.00 0.00 C ATOM 383 CG2 ILE A 25 38.707 -5.958 10.331 1.00 0.00 C ATOM 384 CD1 ILE A 25 36.007 -7.554 10.182 1.00 0.00 C ATOM 0 H ILE A 25 35.186 -4.000 10.353 1.00 0.00 H new ATOM 0 HA ILE A 25 37.641 -4.087 11.934 1.00 0.00 H new ATOM 0 HB ILE A 25 36.950 -5.340 9.246 1.00 0.00 H new ATOM 0 HG12 ILE A 25 36.829 -6.677 11.978 1.00 0.00 H new ATOM 0 HG13 ILE A 25 35.438 -5.822 11.341 1.00 0.00 H new ATOM 0 HG21 ILE A 25 38.731 -6.949 9.877 1.00 0.00 H new ATOM 0 HG22 ILE A 25 39.372 -5.291 9.782 1.00 0.00 H new ATOM 0 HG23 ILE A 25 39.036 -6.026 11.368 1.00 0.00 H new ATOM 0 HD11 ILE A 25 35.344 -8.224 10.730 1.00 0.00 H new ATOM 0 HD12 ILE A 25 35.510 -7.215 9.273 1.00 0.00 H new ATOM 0 HD13 ILE A 25 36.922 -8.084 9.919 1.00 0.00 H new ATOM 396 N TYR A 26 37.704 -2.751 8.886 1.00 0.00 N ATOM 397 CA TYR A 26 38.505 -1.792 8.074 1.00 0.00 C ATOM 398 C TYR A 26 38.592 -0.490 8.863 1.00 0.00 C ATOM 399 O TYR A 26 39.646 -0.089 9.318 1.00 0.00 O ATOM 400 CB TYR A 26 37.807 -1.547 6.734 1.00 0.00 C ATOM 401 CG TYR A 26 38.809 -1.669 5.613 1.00 0.00 C ATOM 402 CD1 TYR A 26 39.105 -2.926 5.071 1.00 0.00 C ATOM 403 CD2 TYR A 26 39.443 -0.525 5.113 1.00 0.00 C ATOM 404 CE1 TYR A 26 40.035 -3.039 4.030 1.00 0.00 C ATOM 405 CE2 TYR A 26 40.372 -0.637 4.072 1.00 0.00 C ATOM 406 CZ TYR A 26 40.668 -1.894 3.530 1.00 0.00 C ATOM 407 OH TYR A 26 41.584 -2.003 2.504 1.00 0.00 O ATOM 0 H TYR A 26 36.871 -3.124 8.431 1.00 0.00 H new ATOM 0 HA TYR A 26 39.502 -2.186 7.875 1.00 0.00 H new ATOM 0 HB2 TYR A 26 37.001 -2.267 6.595 1.00 0.00 H new ATOM 0 HB3 TYR A 26 37.354 -0.556 6.724 1.00 0.00 H new ATOM 0 HD1 TYR A 26 38.616 -3.809 5.456 1.00 0.00 H new ATOM 0 HD2 TYR A 26 39.215 0.444 5.531 1.00 0.00 H new ATOM 0 HE1 TYR A 26 40.264 -4.009 3.613 1.00 0.00 H new ATOM 0 HE2 TYR A 26 40.860 0.246 3.687 1.00 0.00 H new ATOM 0 HH TYR A 26 41.928 -1.114 2.277 1.00 0.00 H new ATOM 417 N PHE A 27 37.471 0.144 9.057 1.00 0.00 N ATOM 418 CA PHE A 27 37.423 1.401 9.852 1.00 0.00 C ATOM 419 C PHE A 27 38.365 1.276 11.049 1.00 0.00 C ATOM 420 O PHE A 27 38.886 2.247 11.554 1.00 0.00 O ATOM 421 CB PHE A 27 36.001 1.572 10.380 1.00 0.00 C ATOM 422 CG PHE A 27 35.492 2.956 10.055 1.00 0.00 C ATOM 423 CD1 PHE A 27 35.447 3.395 8.726 1.00 0.00 C ATOM 424 CD2 PHE A 27 35.061 3.799 11.085 1.00 0.00 C ATOM 425 CE1 PHE A 27 34.971 4.678 8.429 1.00 0.00 C ATOM 426 CE2 PHE A 27 34.585 5.081 10.789 1.00 0.00 C ATOM 427 CZ PHE A 27 34.540 5.521 9.461 1.00 0.00 C ATOM 0 H PHE A 27 36.569 -0.162 8.691 1.00 0.00 H new ATOM 0 HA PHE A 27 37.717 2.249 9.233 1.00 0.00 H new ATOM 0 HB2 PHE A 27 35.347 0.822 9.936 1.00 0.00 H new ATOM 0 HB3 PHE A 27 35.983 1.413 11.458 1.00 0.00 H new ATOM 0 HD1 PHE A 27 35.779 2.744 7.931 1.00 0.00 H new ATOM 0 HD2 PHE A 27 35.096 3.460 12.110 1.00 0.00 H new ATOM 0 HE1 PHE A 27 34.936 5.017 7.404 1.00 0.00 H new ATOM 0 HE2 PHE A 27 34.252 5.731 11.585 1.00 0.00 H new ATOM 0 HZ PHE A 27 34.173 6.511 9.232 1.00 0.00 H new ATOM 437 N ALA A 28 38.553 0.081 11.522 1.00 0.00 N ATOM 438 CA ALA A 28 39.430 -0.139 12.704 1.00 0.00 C ATOM 439 C ALA A 28 40.881 0.254 12.399 1.00 0.00 C ATOM 440 O ALA A 28 41.446 1.116 13.041 1.00 0.00 O ATOM 441 CB ALA A 28 39.384 -1.624 13.083 1.00 0.00 C ATOM 0 H ALA A 28 38.132 -0.765 11.137 1.00 0.00 H new ATOM 0 HA ALA A 28 39.071 0.482 13.525 1.00 0.00 H new ATOM 0 HB1 ALA A 28 40.023 -1.799 13.949 1.00 0.00 H new ATOM 0 HB2 ALA A 28 38.359 -1.906 13.326 1.00 0.00 H new ATOM 0 HB3 ALA A 28 39.737 -2.225 12.245 1.00 0.00 H new ATOM 447 N ALA A 29 41.502 -0.405 11.460 1.00 0.00 N ATOM 448 CA ALA A 29 42.935 -0.106 11.156 1.00 0.00 C ATOM 449 C ALA A 29 43.104 0.956 10.058 1.00 0.00 C ATOM 450 O ALA A 29 43.622 2.028 10.297 1.00 0.00 O ATOM 451 CB ALA A 29 43.625 -1.392 10.702 1.00 0.00 C ATOM 0 H ALA A 29 41.082 -1.138 10.889 1.00 0.00 H new ATOM 0 HA ALA A 29 43.383 0.289 12.068 1.00 0.00 H new ATOM 0 HB1 ALA A 29 44.671 -1.184 10.478 1.00 0.00 H new ATOM 0 HB2 ALA A 29 43.565 -2.137 11.496 1.00 0.00 H new ATOM 0 HB3 ALA A 29 43.131 -1.774 9.808 1.00 0.00 H new ATOM 457 N LEU A 30 42.720 0.646 8.848 1.00 0.00 N ATOM 458 CA LEU A 30 42.910 1.609 7.720 1.00 0.00 C ATOM 459 C LEU A 30 41.683 2.496 7.562 1.00 0.00 C ATOM 460 O LEU A 30 41.283 2.833 6.465 1.00 0.00 O ATOM 461 CB LEU A 30 43.141 0.834 6.417 1.00 0.00 C ATOM 462 CG LEU A 30 43.761 -0.531 6.727 1.00 0.00 C ATOM 463 CD1 LEU A 30 42.665 -1.599 6.746 1.00 0.00 C ATOM 464 CD2 LEU A 30 44.790 -0.877 5.650 1.00 0.00 C ATOM 0 H LEU A 30 42.280 -0.237 8.590 1.00 0.00 H new ATOM 0 HA LEU A 30 43.775 2.235 7.940 1.00 0.00 H new ATOM 0 HB2 LEU A 30 42.196 0.703 5.889 1.00 0.00 H new ATOM 0 HB3 LEU A 30 43.799 1.401 5.758 1.00 0.00 H new ATOM 0 HG LEU A 30 44.249 -0.496 7.701 1.00 0.00 H new ATOM 0 HD11 LEU A 30 43.107 -2.570 6.967 1.00 0.00 H new ATOM 0 HD12 LEU A 30 41.930 -1.352 7.512 1.00 0.00 H new ATOM 0 HD13 LEU A 30 42.176 -1.636 5.773 1.00 0.00 H new ATOM 0 HD21 LEU A 30 45.233 -1.849 5.869 1.00 0.00 H new ATOM 0 HD22 LEU A 30 44.300 -0.912 4.677 1.00 0.00 H new ATOM 0 HD23 LEU A 30 45.571 -0.117 5.636 1.00 0.00 H new ATOM 476 N SER A 31 41.075 2.871 8.642 1.00 0.00 N ATOM 477 CA SER A 31 39.863 3.731 8.545 1.00 0.00 C ATOM 478 C SER A 31 40.099 4.906 7.574 1.00 0.00 C ATOM 479 O SER A 31 39.411 5.017 6.579 1.00 0.00 O ATOM 480 CB SER A 31 39.476 4.260 9.928 1.00 0.00 C ATOM 481 OG SER A 31 40.414 3.797 10.893 1.00 0.00 O ATOM 0 H SER A 31 41.360 2.623 9.589 1.00 0.00 H new ATOM 0 HA SER A 31 39.045 3.124 8.156 1.00 0.00 H new ATOM 0 HB2 SER A 31 39.455 5.350 9.919 1.00 0.00 H new ATOM 0 HB3 SER A 31 38.473 3.924 10.190 1.00 0.00 H new ATOM 0 HG SER A 31 39.951 3.257 11.567 1.00 0.00 H new ATOM 487 N PRO A 32 41.038 5.768 7.896 1.00 0.00 N ATOM 488 CA PRO A 32 41.417 7.000 7.126 1.00 0.00 C ATOM 489 C PRO A 32 42.654 6.754 6.253 1.00 0.00 C ATOM 490 O PRO A 32 43.123 7.640 5.566 1.00 0.00 O ATOM 491 CB PRO A 32 41.758 8.017 8.207 1.00 0.00 C ATOM 492 CG PRO A 32 42.171 7.212 9.433 1.00 0.00 C ATOM 493 CD PRO A 32 41.939 5.739 9.088 1.00 0.00 C ATOM 0 HA PRO A 32 40.619 7.321 6.456 1.00 0.00 H new ATOM 0 HB2 PRO A 32 42.565 8.674 7.883 1.00 0.00 H new ATOM 0 HB3 PRO A 32 40.900 8.652 8.429 1.00 0.00 H new ATOM 0 HG2 PRO A 32 43.217 7.392 9.680 1.00 0.00 H new ATOM 0 HG3 PRO A 32 41.583 7.503 10.304 1.00 0.00 H new ATOM 0 HD2 PRO A 32 42.877 5.232 8.863 1.00 0.00 H new ATOM 0 HD3 PRO A 32 41.479 5.205 9.919 1.00 0.00 H new ATOM 501 N ALA A 33 43.202 5.573 6.291 1.00 0.00 N ATOM 502 CA ALA A 33 44.423 5.290 5.482 1.00 0.00 C ATOM 503 C ALA A 33 44.117 5.412 3.987 1.00 0.00 C ATOM 504 O ALA A 33 44.727 6.188 3.279 1.00 0.00 O ATOM 505 CB ALA A 33 44.905 3.869 5.781 1.00 0.00 C ATOM 0 H ALA A 33 42.859 4.790 6.847 1.00 0.00 H new ATOM 0 HA ALA A 33 45.195 6.014 5.744 1.00 0.00 H new ATOM 0 HB1 ALA A 33 45.797 3.656 5.193 1.00 0.00 H new ATOM 0 HB2 ALA A 33 45.140 3.780 6.842 1.00 0.00 H new ATOM 0 HB3 ALA A 33 44.121 3.157 5.522 1.00 0.00 H new ATOM 511 N ILE A 34 43.193 4.636 3.500 1.00 0.00 N ATOM 512 CA ILE A 34 42.861 4.685 2.047 1.00 0.00 C ATOM 513 C ILE A 34 42.330 6.068 1.659 1.00 0.00 C ATOM 514 O ILE A 34 42.378 6.454 0.507 1.00 0.00 O ATOM 515 CB ILE A 34 41.797 3.632 1.742 1.00 0.00 C ATOM 516 CG1 ILE A 34 41.321 3.793 0.297 1.00 0.00 C ATOM 517 CG2 ILE A 34 40.612 3.813 2.695 1.00 0.00 C ATOM 518 CD1 ILE A 34 40.444 2.600 -0.084 1.00 0.00 C ATOM 0 H ILE A 34 42.650 3.967 4.046 1.00 0.00 H new ATOM 0 HA ILE A 34 43.765 4.486 1.472 1.00 0.00 H new ATOM 0 HB ILE A 34 42.221 2.637 1.876 1.00 0.00 H new ATOM 0 HG12 ILE A 34 40.759 4.721 0.189 1.00 0.00 H new ATOM 0 HG13 ILE A 34 42.177 3.858 -0.375 1.00 0.00 H new ATOM 0 HG21 ILE A 34 39.852 3.062 2.478 1.00 0.00 H new ATOM 0 HG22 ILE A 34 40.952 3.698 3.724 1.00 0.00 H new ATOM 0 HG23 ILE A 34 40.187 4.808 2.562 1.00 0.00 H new ATOM 0 HD11 ILE A 34 40.104 2.713 -1.113 1.00 0.00 H new ATOM 0 HD12 ILE A 34 41.021 1.680 0.009 1.00 0.00 H new ATOM 0 HD13 ILE A 34 39.581 2.556 0.581 1.00 0.00 H new ATOM 530 N THR A 35 41.814 6.816 2.595 1.00 0.00 N ATOM 531 CA THR A 35 41.276 8.162 2.250 1.00 0.00 C ATOM 532 C THR A 35 42.380 9.217 2.368 1.00 0.00 C ATOM 533 O THR A 35 42.279 10.293 1.814 1.00 0.00 O ATOM 534 CB THR A 35 40.130 8.513 3.202 1.00 0.00 C ATOM 535 OG1 THR A 35 39.590 7.320 3.753 1.00 0.00 O ATOM 536 CG2 THR A 35 39.041 9.260 2.431 1.00 0.00 C ATOM 0 H THR A 35 41.742 6.555 3.579 1.00 0.00 H new ATOM 0 HA THR A 35 40.909 8.146 1.224 1.00 0.00 H new ATOM 0 HB THR A 35 40.504 9.146 4.007 1.00 0.00 H new ATOM 0 HG1 THR A 35 38.857 7.544 4.364 1.00 0.00 H new ATOM 0 HG21 THR A 35 38.224 9.511 3.107 1.00 0.00 H new ATOM 0 HG22 THR A 35 39.457 10.175 2.009 1.00 0.00 H new ATOM 0 HG23 THR A 35 38.665 8.627 1.627 1.00 0.00 H new ATOM 544 N PHE A 36 43.427 8.925 3.087 1.00 0.00 N ATOM 545 CA PHE A 36 44.525 9.920 3.239 1.00 0.00 C ATOM 546 C PHE A 36 45.562 9.729 2.128 1.00 0.00 C ATOM 547 O PHE A 36 45.779 8.634 1.648 1.00 0.00 O ATOM 548 CB PHE A 36 45.195 9.734 4.601 1.00 0.00 C ATOM 549 CG PHE A 36 44.549 10.657 5.607 1.00 0.00 C ATOM 550 CD1 PHE A 36 43.165 10.868 5.573 1.00 0.00 C ATOM 551 CD2 PHE A 36 45.331 11.304 6.572 1.00 0.00 C ATOM 552 CE1 PHE A 36 42.563 11.725 6.503 1.00 0.00 C ATOM 553 CE2 PHE A 36 44.729 12.161 7.503 1.00 0.00 C ATOM 554 CZ PHE A 36 43.345 12.371 7.468 1.00 0.00 C ATOM 0 H PHE A 36 43.570 8.041 3.576 1.00 0.00 H new ATOM 0 HA PHE A 36 44.109 10.925 3.169 1.00 0.00 H new ATOM 0 HB2 PHE A 36 45.100 8.698 4.927 1.00 0.00 H new ATOM 0 HB3 PHE A 36 46.261 9.948 4.527 1.00 0.00 H new ATOM 0 HD1 PHE A 36 42.561 10.369 4.829 1.00 0.00 H new ATOM 0 HD2 PHE A 36 46.399 11.142 6.599 1.00 0.00 H new ATOM 0 HE1 PHE A 36 41.496 11.887 6.476 1.00 0.00 H new ATOM 0 HE2 PHE A 36 45.332 12.659 8.247 1.00 0.00 H new ATOM 0 HZ PHE A 36 42.881 13.031 8.185 1.00 0.00 H new ATOM 564 N GLY A 37 46.208 10.790 1.721 1.00 0.00 N ATOM 565 CA GLY A 37 47.237 10.676 0.646 1.00 0.00 C ATOM 566 C GLY A 37 46.637 11.106 -0.695 1.00 0.00 C ATOM 567 O GLY A 37 45.647 10.564 -1.146 1.00 0.00 O ATOM 0 H GLY A 37 46.067 11.732 2.087 1.00 0.00 H new ATOM 0 HA2 GLY A 37 48.098 11.300 0.886 1.00 0.00 H new ATOM 0 HA3 GLY A 37 47.596 9.649 0.581 1.00 0.00 H new ATOM 571 N GLY A 38 47.233 12.074 -1.339 1.00 0.00 N ATOM 572 CA GLY A 38 46.705 12.537 -2.654 1.00 0.00 C ATOM 573 C GLY A 38 47.611 12.017 -3.772 1.00 0.00 C ATOM 574 O GLY A 38 47.596 12.515 -4.881 1.00 0.00 O ATOM 0 H GLY A 38 48.064 12.565 -1.010 1.00 0.00 H new ATOM 0 HA2 GLY A 38 45.687 12.176 -2.798 1.00 0.00 H new ATOM 0 HA3 GLY A 38 46.664 13.626 -2.680 1.00 0.00 H new ATOM 578 N LEU A 39 48.402 11.019 -3.486 1.00 0.00 N ATOM 579 CA LEU A 39 49.316 10.463 -4.525 1.00 0.00 C ATOM 580 C LEU A 39 48.500 9.722 -5.587 1.00 0.00 C ATOM 581 O LEU A 39 48.981 9.439 -6.666 1.00 0.00 O ATOM 582 CB LEU A 39 50.295 9.486 -3.869 1.00 0.00 C ATOM 583 CG LEU A 39 50.969 10.160 -2.670 1.00 0.00 C ATOM 584 CD1 LEU A 39 50.537 9.465 -1.377 1.00 0.00 C ATOM 585 CD2 LEU A 39 52.487 10.053 -2.819 1.00 0.00 C ATOM 0 H LEU A 39 48.455 10.563 -2.575 1.00 0.00 H new ATOM 0 HA LEU A 39 49.867 11.278 -4.994 1.00 0.00 H new ATOM 0 HB2 LEU A 39 49.767 8.589 -3.545 1.00 0.00 H new ATOM 0 HB3 LEU A 39 51.047 9.170 -4.591 1.00 0.00 H new ATOM 0 HG LEU A 39 50.675 11.209 -2.632 1.00 0.00 H new ATOM 0 HD11 LEU A 39 51.019 9.947 -0.526 1.00 0.00 H new ATOM 0 HD12 LEU A 39 49.455 9.536 -1.270 1.00 0.00 H new ATOM 0 HD13 LEU A 39 50.830 8.416 -1.413 1.00 0.00 H new ATOM 0 HD21 LEU A 39 52.971 10.532 -1.968 1.00 0.00 H new ATOM 0 HD22 LEU A 39 52.776 9.003 -2.857 1.00 0.00 H new ATOM 0 HD23 LEU A 39 52.798 10.548 -3.739 1.00 0.00 H new ATOM 597 N LEU A 40 47.273 9.401 -5.291 1.00 0.00 N ATOM 598 CA LEU A 40 46.434 8.674 -6.285 1.00 0.00 C ATOM 599 C LEU A 40 46.342 9.492 -7.575 1.00 0.00 C ATOM 600 O LEU A 40 46.420 8.960 -8.666 1.00 0.00 O ATOM 601 CB LEU A 40 45.034 8.464 -5.709 1.00 0.00 C ATOM 602 CG LEU A 40 44.832 6.983 -5.396 1.00 0.00 C ATOM 603 CD1 LEU A 40 43.719 6.827 -4.360 1.00 0.00 C ATOM 604 CD2 LEU A 40 44.446 6.243 -6.679 1.00 0.00 C ATOM 0 H LEU A 40 46.814 9.610 -4.404 1.00 0.00 H new ATOM 0 HA LEU A 40 46.886 7.707 -6.505 1.00 0.00 H new ATOM 0 HB2 LEU A 40 44.908 9.059 -4.804 1.00 0.00 H new ATOM 0 HB3 LEU A 40 44.281 8.803 -6.421 1.00 0.00 H new ATOM 0 HG LEU A 40 45.756 6.564 -4.998 1.00 0.00 H new ATOM 0 HD11 LEU A 40 43.575 5.770 -4.137 1.00 0.00 H new ATOM 0 HD12 LEU A 40 43.994 7.356 -3.448 1.00 0.00 H new ATOM 0 HD13 LEU A 40 42.793 7.244 -4.756 1.00 0.00 H new ATOM 0 HD21 LEU A 40 44.301 5.185 -6.459 1.00 0.00 H new ATOM 0 HD22 LEU A 40 43.521 6.661 -7.076 1.00 0.00 H new ATOM 0 HD23 LEU A 40 45.241 6.355 -7.417 1.00 0.00 H new ATOM 616 N GLY A 41 46.176 10.780 -7.461 1.00 0.00 N ATOM 617 CA GLY A 41 46.078 11.631 -8.680 1.00 0.00 C ATOM 618 C GLY A 41 44.779 12.436 -8.640 1.00 0.00 C ATOM 619 O GLY A 41 44.212 12.770 -9.661 1.00 0.00 O ATOM 0 H GLY A 41 46.104 11.281 -6.575 1.00 0.00 H new ATOM 0 HA2 GLY A 41 46.933 12.304 -8.736 1.00 0.00 H new ATOM 0 HA3 GLY A 41 46.104 11.008 -9.574 1.00 0.00 H new ATOM 623 N GLU A 42 44.302 12.752 -7.467 1.00 0.00 N ATOM 624 CA GLU A 42 43.041 13.537 -7.366 1.00 0.00 C ATOM 625 C GLU A 42 43.270 14.937 -7.938 1.00 0.00 C ATOM 626 O GLU A 42 42.339 15.629 -8.300 1.00 0.00 O ATOM 627 CB GLU A 42 42.621 13.642 -5.898 1.00 0.00 C ATOM 628 CG GLU A 42 41.128 13.330 -5.772 1.00 0.00 C ATOM 629 CD GLU A 42 40.542 14.092 -4.581 1.00 0.00 C ATOM 630 OE1 GLU A 42 40.895 13.764 -3.460 1.00 0.00 O ATOM 631 OE2 GLU A 42 39.747 14.989 -4.810 1.00 0.00 O ATOM 0 H GLU A 42 44.731 12.501 -6.576 1.00 0.00 H new ATOM 0 HA GLU A 42 42.253 13.039 -7.931 1.00 0.00 H new ATOM 0 HB2 GLU A 42 43.201 12.946 -5.292 1.00 0.00 H new ATOM 0 HB3 GLU A 42 42.828 14.643 -5.520 1.00 0.00 H new ATOM 0 HG2 GLU A 42 40.609 13.612 -6.688 1.00 0.00 H new ATOM 0 HG3 GLU A 42 40.980 12.258 -5.639 1.00 0.00 H new ATOM 638 N LYS A 43 44.503 15.358 -8.026 1.00 0.00 N ATOM 639 CA LYS A 43 44.791 16.711 -8.579 1.00 0.00 C ATOM 640 C LYS A 43 44.698 16.665 -10.106 1.00 0.00 C ATOM 641 O LYS A 43 44.157 15.698 -10.618 1.00 0.00 O ATOM 642 CB LYS A 43 46.202 17.143 -8.168 1.00 0.00 C ATOM 643 CG LYS A 43 46.266 18.669 -8.083 1.00 0.00 C ATOM 644 CD LYS A 43 46.288 19.101 -6.614 1.00 0.00 C ATOM 645 CE LYS A 43 47.639 18.738 -5.993 1.00 0.00 C ATOM 646 NZ LYS A 43 47.557 18.869 -4.510 1.00 0.00 N ATOM 647 OXT LYS A 43 45.170 17.597 -10.737 1.00 0.00 O ATOM 0 H LYS A 43 45.323 14.823 -7.739 1.00 0.00 H new ATOM 0 HA LYS A 43 44.065 17.425 -8.189 1.00 0.00 H new ATOM 0 HB2 LYS A 43 46.462 16.704 -7.205 1.00 0.00 H new ATOM 0 HB3 LYS A 43 46.931 16.778 -8.892 1.00 0.00 H new ATOM 0 HG2 LYS A 43 47.157 19.035 -8.593 1.00 0.00 H new ATOM 0 HG3 LYS A 43 45.406 19.108 -8.589 1.00 0.00 H new ATOM 0 HD2 LYS A 43 46.118 20.175 -6.538 1.00 0.00 H new ATOM 0 HD3 LYS A 43 45.482 18.611 -6.068 1.00 0.00 H new ATOM 0 HE2 LYS A 43 47.913 17.718 -6.264 1.00 0.00 H new ATOM 0 HE3 LYS A 43 48.418 19.392 -6.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 48.475 18.622 -4.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 47.314 19.849 -4.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 46.825 18.227 -4.145 1.00 0.00 H new TER 661 LYS A 43