USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 363 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 ARG N :NH3+ -134:sc= -0.0477 (180deg=-0.51) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 CYS SG : rot 180:sc= 0.0203 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc=-0.00954 X(o=-0.0095,f=-0.0095) USER MOD Single : A 41 GLN : amide:sc= -0.135 X(o=-0.14,f=-0.15) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -0.648 K(o=-0.65,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 25.539 -2.003 31.992 1.00 0.00 N ATOM 2 CA ARG A 1 25.559 -1.607 30.555 1.00 0.00 C ATOM 3 C ARG A 1 25.056 -0.173 30.419 1.00 0.00 C ATOM 4 O ARG A 1 23.899 0.064 30.072 1.00 0.00 O ATOM 5 CB ARG A 1 24.668 -2.561 29.755 1.00 0.00 C ATOM 6 CG ARG A 1 25.227 -3.982 29.851 1.00 0.00 C ATOM 7 CD ARG A 1 24.393 -4.920 28.977 1.00 0.00 C ATOM 8 NE ARG A 1 24.785 -6.313 29.214 1.00 0.00 N ATOM 9 CZ ARG A 1 24.557 -6.960 30.367 1.00 0.00 C ATOM 10 NH1 ARG A 1 23.957 -6.389 31.384 1.00 0.00 N ATOM 11 NH2 ARG A 1 24.946 -8.201 30.482 1.00 0.00 N ATOM 0 H1 ARG A 1 26.435 -2.472 32.235 1.00 0.00 H new ATOM 0 H2 ARG A 1 25.419 -1.156 32.584 1.00 0.00 H new ATOM 0 H3 ARG A 1 24.749 -2.658 32.161 1.00 0.00 H new ATOM 0 HA ARG A 1 26.576 -1.663 30.168 1.00 0.00 H new ATOM 0 HB2 ARG A 1 23.649 -2.533 30.140 1.00 0.00 H new ATOM 0 HB3 ARG A 1 24.623 -2.246 28.712 1.00 0.00 H new ATOM 0 HG2 ARG A 1 26.268 -3.997 29.528 1.00 0.00 H new ATOM 0 HG3 ARG A 1 25.210 -4.322 30.887 1.00 0.00 H new ATOM 0 HD2 ARG A 1 23.334 -4.790 29.198 1.00 0.00 H new ATOM 0 HD3 ARG A 1 24.532 -4.669 27.925 1.00 0.00 H new ATOM 0 HE ARG A 1 25.256 -6.817 28.462 1.00 0.00 H new ATOM 0 HH11 ARG A 1 23.646 -5.420 31.314 1.00 0.00 H new ATOM 0 HH12 ARG A 1 23.801 -6.914 32.245 1.00 0.00 H new ATOM 0 HH21 ARG A 1 25.415 -8.663 29.703 1.00 0.00 H new ATOM 0 HH22 ARG A 1 24.781 -8.709 31.351 1.00 0.00 H new ATOM 25 N SER A 2 25.934 0.782 30.711 1.00 0.00 N ATOM 26 CA SER A 2 25.579 2.196 30.617 1.00 0.00 C ATOM 27 C SER A 2 25.093 2.583 29.216 1.00 0.00 C ATOM 28 O SER A 2 24.361 3.560 29.066 1.00 0.00 O ATOM 29 CB SER A 2 26.788 3.056 30.987 1.00 0.00 C ATOM 30 OG SER A 2 26.393 4.420 31.038 1.00 0.00 O ATOM 0 H SER A 2 26.892 0.605 31.013 1.00 0.00 H new ATOM 0 HA SER A 2 24.759 2.371 31.313 1.00 0.00 H new ATOM 0 HB2 SER A 2 27.189 2.745 31.952 1.00 0.00 H new ATOM 0 HB3 SER A 2 27.583 2.922 30.253 1.00 0.00 H new ATOM 0 HG SER A 2 27.165 4.975 31.276 1.00 0.00 H new ATOM 36 N LEU A 3 25.523 1.847 28.194 1.00 0.00 N ATOM 37 CA LEU A 3 25.132 2.154 26.817 1.00 0.00 C ATOM 38 C LEU A 3 23.613 2.153 26.623 1.00 0.00 C ATOM 39 O LEU A 3 23.106 2.803 25.709 1.00 0.00 O ATOM 40 CB LEU A 3 25.766 1.143 25.859 1.00 0.00 C ATOM 41 CG LEU A 3 27.260 1.438 25.713 1.00 0.00 C ATOM 42 CD1 LEU A 3 28.032 0.782 26.858 1.00 0.00 C ATOM 43 CD2 LEU A 3 27.763 0.880 24.380 1.00 0.00 C ATOM 0 H LEU A 3 26.138 1.039 28.290 1.00 0.00 H new ATOM 0 HA LEU A 3 25.491 3.160 26.600 1.00 0.00 H new ATOM 0 HB2 LEU A 3 25.620 0.130 26.235 1.00 0.00 H new ATOM 0 HB3 LEU A 3 25.278 1.195 24.886 1.00 0.00 H new ATOM 0 HG LEU A 3 27.416 2.516 25.742 1.00 0.00 H new ATOM 0 HD11 LEU A 3 29.095 0.995 26.749 1.00 0.00 H new ATOM 0 HD12 LEU A 3 27.678 1.178 27.810 1.00 0.00 H new ATOM 0 HD13 LEU A 3 27.874 -0.296 26.833 1.00 0.00 H new ATOM 0 HD21 LEU A 3 28.827 1.090 24.276 1.00 0.00 H new ATOM 0 HD22 LEU A 3 27.602 -0.198 24.353 1.00 0.00 H new ATOM 0 HD23 LEU A 3 27.219 1.349 23.561 1.00 0.00 H new ATOM 55 N LEU A 4 22.890 1.413 27.459 1.00 0.00 N ATOM 56 CA LEU A 4 21.432 1.333 27.342 1.00 0.00 C ATOM 57 C LEU A 4 20.766 2.710 27.434 1.00 0.00 C ATOM 58 O LEU A 4 19.686 2.922 26.881 1.00 0.00 O ATOM 59 CB LEU A 4 20.884 0.425 28.446 1.00 0.00 C ATOM 60 CG LEU A 4 19.387 0.193 28.237 1.00 0.00 C ATOM 61 CD1 LEU A 4 19.172 -0.669 26.993 1.00 0.00 C ATOM 62 CD2 LEU A 4 18.810 -0.527 29.459 1.00 0.00 C ATOM 0 H LEU A 4 23.284 0.862 28.222 1.00 0.00 H new ATOM 0 HA LEU A 4 21.201 0.922 26.359 1.00 0.00 H new ATOM 0 HB2 LEU A 4 21.412 -0.528 28.440 1.00 0.00 H new ATOM 0 HB3 LEU A 4 21.057 0.879 29.421 1.00 0.00 H new ATOM 0 HG LEU A 4 18.886 1.152 28.106 1.00 0.00 H new ATOM 0 HD11 LEU A 4 18.105 -0.834 26.845 1.00 0.00 H new ATOM 0 HD12 LEU A 4 19.585 -0.160 26.122 1.00 0.00 H new ATOM 0 HD13 LEU A 4 19.673 -1.628 27.124 1.00 0.00 H new ATOM 0 HD21 LEU A 4 17.743 -0.694 29.313 1.00 0.00 H new ATOM 0 HD22 LEU A 4 19.313 -1.486 29.588 1.00 0.00 H new ATOM 0 HD23 LEU A 4 18.963 0.085 30.348 1.00 0.00 H new ATOM 74 N GLU A 5 21.418 3.648 28.116 1.00 0.00 N ATOM 75 CA GLU A 5 20.850 4.976 28.339 1.00 0.00 C ATOM 76 C GLU A 5 20.789 5.822 27.063 1.00 0.00 C ATOM 77 O GLU A 5 20.020 6.782 26.999 1.00 0.00 O ATOM 78 CB GLU A 5 21.677 5.717 29.391 1.00 0.00 C ATOM 79 CG GLU A 5 21.594 4.970 30.728 1.00 0.00 C ATOM 80 CD GLU A 5 22.340 5.713 31.842 1.00 0.00 C ATOM 81 OE1 GLU A 5 23.055 6.662 31.553 1.00 0.00 O ATOM 82 OE2 GLU A 5 22.181 5.316 32.985 1.00 0.00 O ATOM 0 H GLU A 5 22.343 3.513 28.525 1.00 0.00 H new ATOM 0 HA GLU A 5 19.826 4.829 28.682 1.00 0.00 H new ATOM 0 HB2 GLU A 5 22.715 5.790 29.067 1.00 0.00 H new ATOM 0 HB3 GLU A 5 21.307 6.736 29.508 1.00 0.00 H new ATOM 0 HG2 GLU A 5 20.549 4.846 31.011 1.00 0.00 H new ATOM 0 HG3 GLU A 5 22.014 3.971 30.613 1.00 0.00 H new ATOM 89 N GLY A 6 21.586 5.478 26.052 1.00 0.00 N ATOM 90 CA GLY A 6 21.647 6.287 24.834 1.00 0.00 C ATOM 91 C GLY A 6 22.342 7.632 25.069 1.00 0.00 C ATOM 92 O GLY A 6 22.064 8.608 24.371 1.00 0.00 O ATOM 0 H GLY A 6 22.191 4.657 26.050 1.00 0.00 H new ATOM 0 HA2 GLY A 6 22.179 5.735 24.059 1.00 0.00 H new ATOM 0 HA3 GLY A 6 20.637 6.461 24.464 1.00 0.00 H new ATOM 96 N GLU A 7 23.243 7.682 26.050 1.00 0.00 N ATOM 97 CA GLU A 7 23.931 8.921 26.400 1.00 0.00 C ATOM 98 C GLU A 7 24.628 9.538 25.186 1.00 0.00 C ATOM 99 O GLU A 7 25.142 8.831 24.319 1.00 0.00 O ATOM 100 CB GLU A 7 24.951 8.661 27.518 1.00 0.00 C ATOM 101 CG GLU A 7 25.904 7.515 27.135 1.00 0.00 C ATOM 102 CD GLU A 7 26.889 7.192 28.264 1.00 0.00 C ATOM 103 OE1 GLU A 7 26.930 7.918 29.247 1.00 0.00 O ATOM 104 OE2 GLU A 7 27.598 6.210 28.126 1.00 0.00 O ATOM 0 H GLU A 7 23.512 6.877 26.616 1.00 0.00 H new ATOM 0 HA GLU A 7 23.182 9.631 26.752 1.00 0.00 H new ATOM 0 HB2 GLU A 7 25.525 9.568 27.711 1.00 0.00 H new ATOM 0 HB3 GLU A 7 24.429 8.412 28.442 1.00 0.00 H new ATOM 0 HG2 GLU A 7 25.323 6.625 26.894 1.00 0.00 H new ATOM 0 HG3 GLU A 7 26.458 7.788 26.237 1.00 0.00 H new ATOM 111 N ILE A 8 24.631 10.870 25.144 1.00 0.00 N ATOM 112 CA ILE A 8 25.157 11.617 23.998 1.00 0.00 C ATOM 113 C ILE A 8 26.625 11.352 23.608 1.00 0.00 C ATOM 114 O ILE A 8 26.958 11.657 22.463 1.00 0.00 O ATOM 115 CB ILE A 8 24.932 13.124 24.186 1.00 0.00 C ATOM 116 CG1 ILE A 8 25.723 13.643 25.389 1.00 0.00 C ATOM 117 CG2 ILE A 8 23.443 13.397 24.406 1.00 0.00 C ATOM 118 CD1 ILE A 8 25.629 15.169 25.442 1.00 0.00 C ATOM 0 H ILE A 8 24.273 11.459 25.896 1.00 0.00 H new ATOM 0 HA ILE A 8 24.581 11.230 23.158 1.00 0.00 H new ATOM 0 HB ILE A 8 25.276 13.639 23.289 1.00 0.00 H new ATOM 0 HG12 ILE A 8 25.330 13.212 26.310 1.00 0.00 H new ATOM 0 HG13 ILE A 8 26.766 13.335 25.312 1.00 0.00 H new ATOM 0 HG21 ILE A 8 23.285 14.467 24.539 1.00 0.00 H new ATOM 0 HG22 ILE A 8 22.878 13.052 23.540 1.00 0.00 H new ATOM 0 HG23 ILE A 8 23.103 12.867 25.296 1.00 0.00 H new ATOM 0 HD11 ILE A 8 26.192 15.539 26.299 1.00 0.00 H new ATOM 0 HD12 ILE A 8 26.043 15.591 24.526 1.00 0.00 H new ATOM 0 HD13 ILE A 8 24.585 15.466 25.539 1.00 0.00 H new ATOM 130 N PRO A 9 27.535 10.897 24.462 1.00 0.00 N ATOM 131 CA PRO A 9 28.928 10.554 24.006 1.00 0.00 C ATOM 132 C PRO A 9 28.987 9.497 22.900 1.00 0.00 C ATOM 133 O PRO A 9 30.001 9.384 22.220 1.00 0.00 O ATOM 134 CB PRO A 9 29.642 10.049 25.262 1.00 0.00 C ATOM 135 CG PRO A 9 28.892 10.651 26.395 1.00 0.00 C ATOM 136 CD PRO A 9 27.442 10.725 25.929 1.00 0.00 C ATOM 0 HA PRO A 9 29.394 11.433 23.561 1.00 0.00 H new ATOM 0 HB2 PRO A 9 29.629 8.960 25.313 1.00 0.00 H new ATOM 0 HB3 PRO A 9 30.688 10.356 25.273 1.00 0.00 H new ATOM 0 HG2 PRO A 9 28.985 10.043 27.295 1.00 0.00 H new ATOM 0 HG3 PRO A 9 29.277 11.641 26.639 1.00 0.00 H new ATOM 0 HD2 PRO A 9 26.894 9.819 26.189 1.00 0.00 H new ATOM 0 HD3 PRO A 9 26.917 11.559 26.394 1.00 0.00 H new ATOM 144 N PHE A 10 27.924 8.711 22.746 1.00 0.00 N ATOM 145 CA PHE A 10 27.936 7.522 21.879 1.00 0.00 C ATOM 146 C PHE A 10 28.310 7.691 20.383 1.00 0.00 C ATOM 147 O PHE A 10 28.797 6.710 19.814 1.00 0.00 O ATOM 148 CB PHE A 10 26.559 6.862 21.948 1.00 0.00 C ATOM 149 CG PHE A 10 26.544 5.445 21.423 1.00 0.00 C ATOM 150 CD1 PHE A 10 27.134 4.417 22.167 1.00 0.00 C ATOM 151 CD2 PHE A 10 25.941 5.161 20.191 1.00 0.00 C ATOM 152 CE1 PHE A 10 27.121 3.104 21.680 1.00 0.00 C ATOM 153 CE2 PHE A 10 25.927 3.849 19.705 1.00 0.00 C ATOM 154 CZ PHE A 10 26.517 2.821 20.449 1.00 0.00 C ATOM 0 H PHE A 10 27.032 8.874 23.213 1.00 0.00 H new ATOM 0 HA PHE A 10 28.755 6.927 22.284 1.00 0.00 H new ATOM 0 HB2 PHE A 10 26.216 6.862 22.983 1.00 0.00 H new ATOM 0 HB3 PHE A 10 25.849 7.460 21.377 1.00 0.00 H new ATOM 0 HD1 PHE A 10 27.599 4.636 23.117 1.00 0.00 H new ATOM 0 HD2 PHE A 10 25.487 5.955 19.616 1.00 0.00 H new ATOM 0 HE1 PHE A 10 27.577 2.310 22.254 1.00 0.00 H new ATOM 0 HE2 PHE A 10 25.461 3.630 18.756 1.00 0.00 H new ATOM 0 HZ PHE A 10 26.506 1.809 20.073 1.00 0.00 H new ATOM 164 N PRO A 11 28.142 8.821 19.711 1.00 0.00 N ATOM 165 CA PRO A 11 28.327 8.881 18.212 1.00 0.00 C ATOM 166 C PRO A 11 29.667 8.409 17.613 1.00 0.00 C ATOM 167 O PRO A 11 29.661 8.017 16.438 1.00 0.00 O ATOM 168 CB PRO A 11 28.110 10.355 17.862 1.00 0.00 C ATOM 169 CG PRO A 11 27.263 10.891 18.958 1.00 0.00 C ATOM 170 CD PRO A 11 27.686 10.131 20.210 1.00 0.00 C ATOM 0 HA PRO A 11 27.627 8.167 17.779 1.00 0.00 H new ATOM 0 HB2 PRO A 11 29.058 10.889 17.799 1.00 0.00 H new ATOM 0 HB3 PRO A 11 27.619 10.463 16.895 1.00 0.00 H new ATOM 0 HG2 PRO A 11 27.413 11.964 19.081 1.00 0.00 H new ATOM 0 HG3 PRO A 11 26.205 10.739 18.746 1.00 0.00 H new ATOM 0 HD2 PRO A 11 28.483 10.653 20.741 1.00 0.00 H new ATOM 0 HD3 PRO A 11 26.856 10.023 20.908 1.00 0.00 H new ATOM 178 N PRO A 12 30.804 8.443 18.294 1.00 0.00 N ATOM 179 CA PRO A 12 32.082 7.971 17.669 1.00 0.00 C ATOM 180 C PRO A 12 31.982 6.530 17.176 1.00 0.00 C ATOM 181 O PRO A 12 32.670 6.155 16.226 1.00 0.00 O ATOM 182 CB PRO A 12 33.131 8.107 18.775 1.00 0.00 C ATOM 183 CG PRO A 12 32.581 9.147 19.686 1.00 0.00 C ATOM 184 CD PRO A 12 31.067 8.956 19.649 1.00 0.00 C ATOM 0 HA PRO A 12 32.334 8.556 16.785 1.00 0.00 H new ATOM 0 HB2 PRO A 12 33.282 7.162 19.297 1.00 0.00 H new ATOM 0 HB3 PRO A 12 34.098 8.405 18.370 1.00 0.00 H new ATOM 0 HG2 PRO A 12 32.968 9.028 20.698 1.00 0.00 H new ATOM 0 HG3 PRO A 12 32.859 10.147 19.354 1.00 0.00 H new ATOM 0 HD2 PRO A 12 30.735 8.253 20.413 1.00 0.00 H new ATOM 0 HD3 PRO A 12 30.542 9.894 19.829 1.00 0.00 H new ATOM 192 N THR A 13 31.124 5.723 17.803 1.00 0.00 N ATOM 193 CA THR A 13 30.921 4.358 17.319 1.00 0.00 C ATOM 194 C THR A 13 30.436 4.368 15.868 1.00 0.00 C ATOM 195 O THR A 13 30.854 3.538 15.054 1.00 0.00 O ATOM 196 CB THR A 13 29.896 3.638 18.197 1.00 0.00 C ATOM 197 OG1 THR A 13 30.299 3.721 19.557 1.00 0.00 O ATOM 198 CG2 THR A 13 29.802 2.170 17.780 1.00 0.00 C ATOM 0 H THR A 13 30.574 5.980 18.622 1.00 0.00 H new ATOM 0 HA THR A 13 31.874 3.831 17.368 1.00 0.00 H new ATOM 0 HB THR A 13 28.921 4.109 18.076 1.00 0.00 H new ATOM 0 HG1 THR A 13 29.643 3.262 20.121 1.00 0.00 H new ATOM 0 HG21 THR A 13 29.071 1.660 18.407 1.00 0.00 H new ATOM 0 HG22 THR A 13 29.492 2.107 16.737 1.00 0.00 H new ATOM 0 HG23 THR A 13 30.776 1.695 17.898 1.00 0.00 H new ATOM 206 N SER A 14 29.592 5.342 15.523 1.00 0.00 N ATOM 207 CA SER A 14 29.190 5.512 14.131 1.00 0.00 C ATOM 208 C SER A 14 30.402 5.813 13.254 1.00 0.00 C ATOM 209 O SER A 14 30.517 5.300 12.138 1.00 0.00 O ATOM 210 CB SER A 14 28.180 6.655 14.018 1.00 0.00 C ATOM 211 OG SER A 14 27.662 6.690 12.695 1.00 0.00 O ATOM 0 H SER A 14 29.182 6.011 16.175 1.00 0.00 H new ATOM 0 HA SER A 14 28.731 4.584 13.789 1.00 0.00 H new ATOM 0 HB2 SER A 14 27.371 6.514 14.735 1.00 0.00 H new ATOM 0 HB3 SER A 14 28.658 7.604 14.260 1.00 0.00 H new ATOM 0 HG SER A 14 27.013 7.420 12.617 1.00 0.00 H new ATOM 217 N ILE A 15 31.324 6.627 13.774 1.00 0.00 N ATOM 218 CA ILE A 15 32.544 6.916 13.020 1.00 0.00 C ATOM 219 C ILE A 15 33.318 5.627 12.735 1.00 0.00 C ATOM 220 O ILE A 15 33.948 5.498 11.683 1.00 0.00 O ATOM 221 CB ILE A 15 33.433 7.910 13.780 1.00 0.00 C ATOM 222 CG1 ILE A 15 32.634 9.180 14.090 1.00 0.00 C ATOM 223 CG2 ILE A 15 34.642 8.284 12.917 1.00 0.00 C ATOM 224 CD1 ILE A 15 33.462 10.102 14.989 1.00 0.00 C ATOM 0 H ILE A 15 31.254 7.084 14.683 1.00 0.00 H new ATOM 0 HA ILE A 15 32.255 7.368 12.071 1.00 0.00 H new ATOM 0 HB ILE A 15 33.771 7.449 14.708 1.00 0.00 H new ATOM 0 HG12 ILE A 15 32.376 9.694 13.164 1.00 0.00 H new ATOM 0 HG13 ILE A 15 31.697 8.921 14.583 1.00 0.00 H new ATOM 0 HG21 ILE A 15 35.271 8.990 13.459 1.00 0.00 H new ATOM 0 HG22 ILE A 15 35.217 7.387 12.688 1.00 0.00 H new ATOM 0 HG23 ILE A 15 34.299 8.742 11.989 1.00 0.00 H new ATOM 0 HD11 ILE A 15 32.892 11.005 15.208 1.00 0.00 H new ATOM 0 HD12 ILE A 15 33.698 9.587 15.920 1.00 0.00 H new ATOM 0 HD13 ILE A 15 34.387 10.372 14.480 1.00 0.00 H new ATOM 236 N LEU A 16 33.259 4.661 13.655 1.00 0.00 N ATOM 237 CA LEU A 16 33.900 3.371 13.404 1.00 0.00 C ATOM 238 C LEU A 16 33.305 2.702 12.167 1.00 0.00 C ATOM 239 O LEU A 16 34.021 2.054 11.399 1.00 0.00 O ATOM 240 CB LEU A 16 33.746 2.442 14.612 1.00 0.00 C ATOM 241 CG LEU A 16 34.295 3.120 15.872 1.00 0.00 C ATOM 242 CD1 LEU A 16 34.056 2.213 17.080 1.00 0.00 C ATOM 243 CD2 LEU A 16 35.799 3.362 15.718 1.00 0.00 C ATOM 0 H LEU A 16 32.788 4.743 14.556 1.00 0.00 H new ATOM 0 HA LEU A 16 34.960 3.556 13.232 1.00 0.00 H new ATOM 0 HB2 LEU A 16 32.695 2.189 14.754 1.00 0.00 H new ATOM 0 HB3 LEU A 16 34.277 1.507 14.432 1.00 0.00 H new ATOM 0 HG LEU A 16 33.787 4.073 16.016 1.00 0.00 H new ATOM 0 HD11 LEU A 16 34.446 2.693 17.978 1.00 0.00 H new ATOM 0 HD12 LEU A 16 32.987 2.037 17.197 1.00 0.00 H new ATOM 0 HD13 LEU A 16 34.565 1.262 16.927 1.00 0.00 H new ATOM 0 HD21 LEU A 16 36.184 3.844 16.617 1.00 0.00 H new ATOM 0 HD22 LEU A 16 36.308 2.409 15.571 1.00 0.00 H new ATOM 0 HD23 LEU A 16 35.978 4.005 14.856 1.00 0.00 H new ATOM 255 N LEU A 17 32.000 2.887 11.948 1.00 0.00 N ATOM 256 CA LEU A 17 31.391 2.371 10.722 1.00 0.00 C ATOM 257 C LEU A 17 32.044 2.994 9.489 1.00 0.00 C ATOM 258 O LEU A 17 32.237 2.322 8.470 1.00 0.00 O ATOM 259 CB LEU A 17 29.886 2.657 10.702 1.00 0.00 C ATOM 260 CG LEU A 17 29.227 2.073 11.955 1.00 0.00 C ATOM 261 CD1 LEU A 17 27.745 2.454 11.974 1.00 0.00 C ATOM 262 CD2 LEU A 17 29.351 0.547 11.939 1.00 0.00 C ATOM 0 H LEU A 17 31.364 3.373 12.580 1.00 0.00 H new ATOM 0 HA LEU A 17 31.549 1.293 10.701 1.00 0.00 H new ATOM 0 HB2 LEU A 17 29.712 3.732 10.657 1.00 0.00 H new ATOM 0 HB3 LEU A 17 29.437 2.223 9.809 1.00 0.00 H new ATOM 0 HG LEU A 17 29.723 2.470 12.841 1.00 0.00 H new ATOM 0 HD11 LEU A 17 27.274 2.039 12.865 1.00 0.00 H new ATOM 0 HD12 LEU A 17 27.649 3.540 11.985 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.255 2.055 11.086 1.00 0.00 H new ATOM 0 HD21 LEU A 17 28.881 0.134 12.832 1.00 0.00 H new ATOM 0 HD22 LEU A 17 28.856 0.151 11.052 1.00 0.00 H new ATOM 0 HD23 LEU A 17 30.404 0.268 11.921 1.00 0.00 H new ATOM 274 N LEU A 18 32.423 4.272 9.591 1.00 0.00 N ATOM 275 CA LEU A 18 33.156 4.906 8.496 1.00 0.00 C ATOM 276 C LEU A 18 34.482 4.193 8.236 1.00 0.00 C ATOM 277 O LEU A 18 34.921 4.086 7.089 1.00 0.00 O ATOM 278 CB LEU A 18 33.418 6.388 8.788 1.00 0.00 C ATOM 279 CG LEU A 18 32.104 7.103 9.118 1.00 0.00 C ATOM 280 CD1 LEU A 18 32.398 8.558 9.488 1.00 0.00 C ATOM 281 CD2 LEU A 18 31.179 7.074 7.898 1.00 0.00 C ATOM 0 H LEU A 18 32.240 4.871 10.396 1.00 0.00 H new ATOM 0 HA LEU A 18 32.533 4.829 7.605 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.112 6.484 9.623 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.890 6.858 7.925 1.00 0.00 H new ATOM 0 HG LEU A 18 31.620 6.598 9.954 1.00 0.00 H new ATOM 0 HD11 LEU A 18 31.465 9.069 9.723 1.00 0.00 H new ATOM 0 HD12 LEU A 18 33.056 8.587 10.356 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.883 9.056 8.648 1.00 0.00 H new ATOM 0 HD21 LEU A 18 30.246 7.584 8.137 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.664 7.578 7.062 1.00 0.00 H new ATOM 0 HD23 LEU A 18 30.968 6.040 7.626 1.00 0.00 H new ATOM 293 N LEU A 19 35.108 3.679 9.297 1.00 0.00 N ATOM 294 CA LEU A 19 36.319 2.876 9.121 1.00 0.00 C ATOM 295 C LEU A 19 36.040 1.648 8.255 1.00 0.00 C ATOM 296 O LEU A 19 36.890 1.222 7.472 1.00 0.00 O ATOM 297 CB LEU A 19 36.874 2.429 10.475 1.00 0.00 C ATOM 298 CG LEU A 19 38.269 1.830 10.281 1.00 0.00 C ATOM 299 CD1 LEU A 19 39.281 2.954 10.050 1.00 0.00 C ATOM 300 CD2 LEU A 19 38.662 1.041 11.532 1.00 0.00 C ATOM 0 H LEU A 19 34.806 3.800 10.264 1.00 0.00 H new ATOM 0 HA LEU A 19 37.058 3.501 8.620 1.00 0.00 H new ATOM 0 HB2 LEU A 19 36.922 3.277 11.158 1.00 0.00 H new ATOM 0 HB3 LEU A 19 36.210 1.693 10.927 1.00 0.00 H new ATOM 0 HG LEU A 19 38.262 1.165 9.417 1.00 0.00 H new ATOM 0 HD11 LEU A 19 40.274 2.527 9.912 1.00 0.00 H new ATOM 0 HD12 LEU A 19 39.002 3.518 9.160 1.00 0.00 H new ATOM 0 HD13 LEU A 19 39.289 3.619 10.913 1.00 0.00 H new ATOM 0 HD21 LEU A 19 39.655 0.614 11.395 1.00 0.00 H new ATOM 0 HD22 LEU A 19 38.669 1.707 12.395 1.00 0.00 H new ATOM 0 HD23 LEU A 19 37.942 0.240 11.698 1.00 0.00 H new ATOM 312 N ALA A 20 34.828 1.101 8.367 1.00 0.00 N ATOM 313 CA ALA A 20 34.433 -0.011 7.508 1.00 0.00 C ATOM 314 C ALA A 20 34.456 0.406 6.041 1.00 0.00 C ATOM 315 O ALA A 20 34.887 -0.355 5.171 1.00 0.00 O ATOM 316 CB ALA A 20 33.027 -0.484 7.885 1.00 0.00 C ATOM 0 H ALA A 20 34.116 1.404 9.032 1.00 0.00 H new ATOM 0 HA ALA A 20 35.143 -0.826 7.650 1.00 0.00 H new ATOM 0 HB1 ALA A 20 32.737 -1.314 7.241 1.00 0.00 H new ATOM 0 HB2 ALA A 20 33.020 -0.812 8.924 1.00 0.00 H new ATOM 0 HB3 ALA A 20 32.321 0.337 7.759 1.00 0.00 H new ATOM 322 N CYS A 21 34.023 1.637 5.771 1.00 0.00 N ATOM 323 CA CYS A 21 34.083 2.150 4.405 1.00 0.00 C ATOM 324 C CYS A 21 35.527 2.179 3.910 1.00 0.00 C ATOM 325 O CYS A 21 35.809 1.845 2.755 1.00 0.00 O ATOM 326 CB CYS A 21 33.487 3.558 4.343 1.00 0.00 C ATOM 327 SG CYS A 21 31.786 3.520 4.962 1.00 0.00 S ATOM 0 H CYS A 21 33.637 2.282 6.460 1.00 0.00 H new ATOM 0 HA CYS A 21 33.503 1.488 3.762 1.00 0.00 H new ATOM 0 HB2 CYS A 21 34.087 4.245 4.939 1.00 0.00 H new ATOM 0 HB3 CYS A 21 33.504 3.927 3.318 1.00 0.00 H new ATOM 0 HG CYS A 21 31.279 4.716 4.912 1.00 0.00 H new ATOM 333 N ILE A 22 36.451 2.556 4.795 1.00 0.00 N ATOM 334 CA ILE A 22 37.864 2.541 4.431 1.00 0.00 C ATOM 335 C ILE A 22 38.311 1.128 4.049 1.00 0.00 C ATOM 336 O ILE A 22 39.155 0.961 3.167 1.00 0.00 O ATOM 337 CB ILE A 22 38.714 3.090 5.585 1.00 0.00 C ATOM 338 CG1 ILE A 22 38.256 4.519 5.907 1.00 0.00 C ATOM 339 CG2 ILE A 22 40.193 3.122 5.181 1.00 0.00 C ATOM 340 CD1 ILE A 22 38.969 5.067 7.152 1.00 0.00 C ATOM 0 H ILE A 22 36.252 2.868 5.746 1.00 0.00 H new ATOM 0 HA ILE A 22 38.006 3.183 3.562 1.00 0.00 H new ATOM 0 HB ILE A 22 38.593 2.447 6.457 1.00 0.00 H new ATOM 0 HG12 ILE A 22 38.457 5.168 5.055 1.00 0.00 H new ATOM 0 HG13 ILE A 22 37.178 4.530 6.068 1.00 0.00 H new ATOM 0 HG21 ILE A 22 40.787 3.513 6.007 1.00 0.00 H new ATOM 0 HG22 ILE A 22 40.526 2.113 4.940 1.00 0.00 H new ATOM 0 HG23 ILE A 22 40.318 3.763 4.308 1.00 0.00 H new ATOM 0 HD11 ILE A 22 38.622 6.081 7.353 1.00 0.00 H new ATOM 0 HD12 ILE A 22 38.746 4.431 8.009 1.00 0.00 H new ATOM 0 HD13 ILE A 22 40.045 5.079 6.979 1.00 0.00 H new ATOM 352 N PHE A 23 37.734 0.107 4.690 1.00 0.00 N ATOM 353 CA PHE A 23 38.050 -1.267 4.299 1.00 0.00 C ATOM 354 C PHE A 23 37.695 -1.512 2.833 1.00 0.00 C ATOM 355 O PHE A 23 38.398 -2.245 2.133 1.00 0.00 O ATOM 356 CB PHE A 23 37.296 -2.264 5.182 1.00 0.00 C ATOM 357 CG PHE A 23 37.742 -3.695 4.987 1.00 0.00 C ATOM 358 CD1 PHE A 23 38.848 -4.185 5.690 1.00 0.00 C ATOM 359 CD2 PHE A 23 37.047 -4.530 4.104 1.00 0.00 C ATOM 360 CE1 PHE A 23 39.259 -5.511 5.511 1.00 0.00 C ATOM 361 CE2 PHE A 23 37.458 -5.856 3.926 1.00 0.00 C ATOM 362 CZ PHE A 23 38.565 -6.347 4.629 1.00 0.00 C ATOM 0 H PHE A 23 37.068 0.200 5.457 1.00 0.00 H new ATOM 0 HA PHE A 23 39.122 -1.412 4.430 1.00 0.00 H new ATOM 0 HB2 PHE A 23 37.433 -1.988 6.228 1.00 0.00 H new ATOM 0 HB3 PHE A 23 36.229 -2.192 4.970 1.00 0.00 H new ATOM 0 HD1 PHE A 23 39.384 -3.540 6.371 1.00 0.00 H new ATOM 0 HD2 PHE A 23 36.194 -4.151 3.560 1.00 0.00 H new ATOM 0 HE1 PHE A 23 40.112 -5.889 6.054 1.00 0.00 H new ATOM 0 HE2 PHE A 23 36.921 -6.501 3.246 1.00 0.00 H new ATOM 0 HZ PHE A 23 38.883 -7.370 4.491 1.00 0.00 H new ATOM 372 N LEU A 24 36.613 -0.885 2.360 1.00 0.00 N ATOM 373 CA LEU A 24 36.283 -0.963 0.939 1.00 0.00 C ATOM 374 C LEU A 24 37.403 -0.384 0.078 1.00 0.00 C ATOM 375 O LEU A 24 37.693 -0.903 -1.002 1.00 0.00 O ATOM 376 CB LEU A 24 34.980 -0.212 0.655 1.00 0.00 C ATOM 377 CG LEU A 24 34.544 -0.469 -0.788 1.00 0.00 C ATOM 378 CD1 LEU A 24 34.048 -1.909 -0.924 1.00 0.00 C ATOM 379 CD2 LEU A 24 33.414 0.494 -1.157 1.00 0.00 C ATOM 0 H LEU A 24 35.968 -0.333 2.925 1.00 0.00 H new ATOM 0 HA LEU A 24 36.160 -2.016 0.685 1.00 0.00 H new ATOM 0 HB2 LEU A 24 34.202 -0.540 1.344 1.00 0.00 H new ATOM 0 HB3 LEU A 24 35.121 0.856 0.818 1.00 0.00 H new ATOM 0 HG LEU A 24 35.391 -0.312 -1.456 1.00 0.00 H new ATOM 0 HD11 LEU A 24 33.737 -2.091 -1.953 1.00 0.00 H new ATOM 0 HD12 LEU A 24 34.851 -2.597 -0.660 1.00 0.00 H new ATOM 0 HD13 LEU A 24 33.201 -2.067 -0.256 1.00 0.00 H new ATOM 0 HD21 LEU A 24 33.102 0.312 -2.185 1.00 0.00 H new ATOM 0 HD22 LEU A 24 32.568 0.336 -0.488 1.00 0.00 H new ATOM 0 HD23 LEU A 24 33.765 1.521 -1.061 1.00 0.00 H new ATOM 391 N ILE A 25 38.056 0.674 0.563 1.00 0.00 N ATOM 392 CA ILE A 25 39.244 1.179 -0.131 1.00 0.00 C ATOM 393 C ILE A 25 40.338 0.109 -0.197 1.00 0.00 C ATOM 394 O ILE A 25 41.097 0.047 -1.166 1.00 0.00 O ATOM 395 CB ILE A 25 39.787 2.446 0.543 1.00 0.00 C ATOM 396 CG1 ILE A 25 38.675 3.495 0.640 1.00 0.00 C ATOM 397 CG2 ILE A 25 40.935 3.021 -0.292 1.00 0.00 C ATOM 398 CD1 ILE A 25 39.164 4.687 1.463 1.00 0.00 C ATOM 0 H ILE A 25 37.794 1.185 1.406 1.00 0.00 H new ATOM 0 HA ILE A 25 38.943 1.433 -1.147 1.00 0.00 H new ATOM 0 HB ILE A 25 40.145 2.192 1.541 1.00 0.00 H new ATOM 0 HG12 ILE A 25 38.384 3.824 -0.358 1.00 0.00 H new ATOM 0 HG13 ILE A 25 37.790 3.059 1.103 1.00 0.00 H new ATOM 0 HG21 ILE A 25 41.319 3.921 0.188 1.00 0.00 H new ATOM 0 HG22 ILE A 25 41.733 2.283 -0.371 1.00 0.00 H new ATOM 0 HG23 ILE A 25 40.571 3.269 -1.289 1.00 0.00 H new ATOM 0 HD11 ILE A 25 38.371 5.432 1.531 1.00 0.00 H new ATOM 0 HD12 ILE A 25 39.433 4.352 2.465 1.00 0.00 H new ATOM 0 HD13 ILE A 25 40.037 5.128 0.981 1.00 0.00 H new ATOM 410 N ALA A 26 40.401 -0.757 0.816 1.00 0.00 N ATOM 411 CA ALA A 26 41.399 -1.821 0.821 1.00 0.00 C ATOM 412 C ALA A 26 41.204 -2.771 -0.356 1.00 0.00 C ATOM 413 O ALA A 26 42.159 -3.067 -1.082 1.00 0.00 O ATOM 414 CB ALA A 26 41.308 -2.610 2.129 1.00 0.00 C ATOM 0 H ALA A 26 39.784 -0.742 1.628 1.00 0.00 H new ATOM 0 HA ALA A 26 42.382 -1.359 0.731 1.00 0.00 H new ATOM 0 HB1 ALA A 26 42.055 -3.404 2.128 1.00 0.00 H new ATOM 0 HB2 ALA A 26 41.490 -1.942 2.971 1.00 0.00 H new ATOM 0 HB3 ALA A 26 40.314 -3.048 2.221 1.00 0.00 H new ATOM 420 N ILE A 27 39.970 -3.240 -0.560 1.00 0.00 N ATOM 421 CA ILE A 27 39.710 -4.118 -1.698 1.00 0.00 C ATOM 422 C ILE A 27 40.029 -3.422 -3.022 1.00 0.00 C ATOM 423 O ILE A 27 40.446 -4.076 -3.980 1.00 0.00 O ATOM 424 CB ILE A 27 38.276 -4.668 -1.675 1.00 0.00 C ATOM 425 CG1 ILE A 27 38.121 -5.703 -2.793 1.00 0.00 C ATOM 426 CG2 ILE A 27 37.238 -3.558 -1.854 1.00 0.00 C ATOM 427 CD1 ILE A 27 36.854 -6.527 -2.557 1.00 0.00 C ATOM 0 H ILE A 27 39.162 -3.034 0.027 1.00 0.00 H new ATOM 0 HA ILE A 27 40.380 -4.973 -1.610 1.00 0.00 H new ATOM 0 HB ILE A 27 38.102 -5.128 -0.702 1.00 0.00 H new ATOM 0 HG12 ILE A 27 38.067 -5.203 -3.760 1.00 0.00 H new ATOM 0 HG13 ILE A 27 38.993 -6.357 -2.820 1.00 0.00 H new ATOM 0 HG21 ILE A 27 36.237 -3.989 -1.832 1.00 0.00 H new ATOM 0 HG22 ILE A 27 37.339 -2.832 -1.047 1.00 0.00 H new ATOM 0 HG23 ILE A 27 37.398 -3.061 -2.811 1.00 0.00 H new ATOM 0 HD11 ILE A 27 36.745 -7.263 -3.353 1.00 0.00 H new ATOM 0 HD12 ILE A 27 36.926 -7.039 -1.597 1.00 0.00 H new ATOM 0 HD13 ILE A 27 35.986 -5.867 -2.552 1.00 0.00 H new ATOM 439 N LEU A 28 39.864 -2.096 -3.078 1.00 0.00 N ATOM 440 CA LEU A 28 40.295 -1.351 -4.262 1.00 0.00 C ATOM 441 C LEU A 28 41.798 -1.511 -4.495 1.00 0.00 C ATOM 442 O LEU A 28 42.257 -1.577 -5.636 1.00 0.00 O ATOM 443 CB LEU A 28 39.951 0.134 -4.114 1.00 0.00 C ATOM 444 CG LEU A 28 40.225 0.853 -5.436 1.00 0.00 C ATOM 445 CD1 LEU A 28 39.165 0.456 -6.465 1.00 0.00 C ATOM 446 CD2 LEU A 28 40.173 2.366 -5.212 1.00 0.00 C ATOM 0 H LEU A 28 39.447 -1.531 -2.339 1.00 0.00 H new ATOM 0 HA LEU A 28 39.765 -1.758 -5.123 1.00 0.00 H new ATOM 0 HB2 LEU A 28 38.904 0.250 -3.834 1.00 0.00 H new ATOM 0 HB3 LEU A 28 40.545 0.578 -3.316 1.00 0.00 H new ATOM 0 HG LEU A 28 41.211 0.571 -5.804 1.00 0.00 H new ATOM 0 HD11 LEU A 28 39.362 0.969 -7.406 1.00 0.00 H new ATOM 0 HD12 LEU A 28 39.199 -0.622 -6.625 1.00 0.00 H new ATOM 0 HD13 LEU A 28 38.178 0.737 -6.098 1.00 0.00 H new ATOM 0 HD21 LEU A 28 40.368 2.880 -6.153 1.00 0.00 H new ATOM 0 HD22 LEU A 28 39.186 2.646 -4.844 1.00 0.00 H new ATOM 0 HD23 LEU A 28 40.928 2.652 -4.479 1.00 0.00 H new ATOM 458 N ALA A 29 42.563 -1.618 -3.407 1.00 0.00 N ATOM 459 CA ALA A 29 43.989 -1.907 -3.527 1.00 0.00 C ATOM 460 C ALA A 29 44.210 -3.256 -4.208 1.00 0.00 C ATOM 461 O ALA A 29 45.125 -3.414 -5.019 1.00 0.00 O ATOM 462 CB ALA A 29 44.637 -1.922 -2.141 1.00 0.00 C ATOM 0 H ALA A 29 42.225 -1.511 -2.451 1.00 0.00 H new ATOM 0 HA ALA A 29 44.447 -1.127 -4.135 1.00 0.00 H new ATOM 0 HB1 ALA A 29 45.701 -2.138 -2.239 1.00 0.00 H new ATOM 0 HB2 ALA A 29 44.507 -0.949 -1.668 1.00 0.00 H new ATOM 0 HB3 ALA A 29 44.166 -2.690 -1.527 1.00 0.00 H new ATOM 468 N ALA A 30 43.344 -4.220 -3.903 1.00 0.00 N ATOM 469 CA ALA A 30 43.411 -5.515 -4.570 1.00 0.00 C ATOM 470 C ALA A 30 43.220 -5.356 -6.078 1.00 0.00 C ATOM 471 O ALA A 30 43.880 -6.028 -6.872 1.00 0.00 O ATOM 472 CB ALA A 30 42.333 -6.447 -4.013 1.00 0.00 C ATOM 0 H ALA A 30 42.600 -4.131 -3.210 1.00 0.00 H new ATOM 0 HA ALA A 30 44.395 -5.945 -4.384 1.00 0.00 H new ATOM 0 HB1 ALA A 30 42.390 -7.412 -4.517 1.00 0.00 H new ATOM 0 HB2 ALA A 30 42.490 -6.586 -2.943 1.00 0.00 H new ATOM 0 HB3 ALA A 30 41.350 -6.008 -4.181 1.00 0.00 H new ATOM 478 N SER A 31 42.337 -4.439 -6.473 1.00 0.00 N ATOM 479 CA SER A 31 42.161 -4.145 -7.891 1.00 0.00 C ATOM 480 C SER A 31 43.467 -3.655 -8.514 1.00 0.00 C ATOM 481 O SER A 31 43.787 -3.997 -9.655 1.00 0.00 O ATOM 482 CB SER A 31 41.077 -3.081 -8.077 1.00 0.00 C ATOM 483 OG SER A 31 40.738 -2.998 -9.455 1.00 0.00 O ATOM 0 H SER A 31 41.744 -3.898 -5.844 1.00 0.00 H new ATOM 0 HA SER A 31 41.859 -5.065 -8.391 1.00 0.00 H new ATOM 0 HB2 SER A 31 40.196 -3.335 -7.488 1.00 0.00 H new ATOM 0 HB3 SER A 31 41.433 -2.115 -7.718 1.00 0.00 H new ATOM 0 HG SER A 31 40.043 -2.319 -9.580 1.00 0.00 H new ATOM 489 N ALA A 32 44.247 -2.888 -7.752 1.00 0.00 N ATOM 490 CA ALA A 32 45.549 -2.445 -8.241 1.00 0.00 C ATOM 491 C ALA A 32 46.442 -3.646 -8.543 1.00 0.00 C ATOM 492 O ALA A 32 47.175 -3.657 -9.538 1.00 0.00 O ATOM 493 CB ALA A 32 46.223 -1.553 -7.198 1.00 0.00 C ATOM 0 H ALA A 32 44.006 -2.567 -6.814 1.00 0.00 H new ATOM 0 HA ALA A 32 45.399 -1.877 -9.159 1.00 0.00 H new ATOM 0 HB1 ALA A 32 47.194 -1.227 -7.571 1.00 0.00 H new ATOM 0 HB2 ALA A 32 45.597 -0.682 -7.005 1.00 0.00 H new ATOM 0 HB3 ALA A 32 46.359 -2.114 -6.273 1.00 0.00 H new ATOM 499 N LEU A 33 46.366 -4.669 -7.692 1.00 0.00 N ATOM 500 CA LEU A 33 47.114 -5.895 -7.953 1.00 0.00 C ATOM 501 C LEU A 33 46.693 -6.513 -9.285 1.00 0.00 C ATOM 502 O LEU A 33 47.524 -7.061 -10.012 1.00 0.00 O ATOM 503 CB LEU A 33 46.882 -6.901 -6.823 1.00 0.00 C ATOM 504 CG LEU A 33 47.789 -8.117 -7.020 1.00 0.00 C ATOM 505 CD1 LEU A 33 49.240 -7.724 -6.737 1.00 0.00 C ATOM 506 CD2 LEU A 33 47.367 -9.228 -6.056 1.00 0.00 C ATOM 0 H LEU A 33 45.809 -4.675 -6.838 1.00 0.00 H new ATOM 0 HA LEU A 33 48.174 -5.645 -8.004 1.00 0.00 H new ATOM 0 HB2 LEU A 33 47.088 -6.434 -5.860 1.00 0.00 H new ATOM 0 HB3 LEU A 33 45.838 -7.213 -6.810 1.00 0.00 H new ATOM 0 HG LEU A 33 47.702 -8.472 -8.047 1.00 0.00 H new ATOM 0 HD11 LEU A 33 49.886 -8.591 -6.878 1.00 0.00 H new ATOM 0 HD12 LEU A 33 49.542 -6.931 -7.421 1.00 0.00 H new ATOM 0 HD13 LEU A 33 49.327 -7.369 -5.710 1.00 0.00 H new ATOM 0 HD21 LEU A 33 48.012 -10.095 -6.195 1.00 0.00 H new ATOM 0 HD22 LEU A 33 47.454 -8.872 -5.030 1.00 0.00 H new ATOM 0 HD23 LEU A 33 46.333 -9.510 -6.256 1.00 0.00 H new ATOM 518 N TRP A 34 45.406 -6.400 -9.624 1.00 0.00 N ATOM 519 CA TRP A 34 44.950 -6.838 -10.944 1.00 0.00 C ATOM 520 C TRP A 34 45.667 -6.078 -12.062 1.00 0.00 C ATOM 521 O TRP A 34 45.936 -6.631 -13.129 1.00 0.00 O ATOM 522 CB TRP A 34 43.439 -6.639 -11.081 1.00 0.00 C ATOM 523 CG TRP A 34 42.844 -7.403 -12.220 1.00 0.00 C ATOM 524 CD1 TRP A 34 42.390 -8.675 -12.149 1.00 0.00 C ATOM 525 CD2 TRP A 34 42.635 -6.970 -13.597 1.00 0.00 C ATOM 526 NE1 TRP A 34 41.913 -9.050 -13.391 1.00 0.00 N ATOM 527 CE2 TRP A 34 42.043 -8.036 -14.318 1.00 0.00 C ATOM 528 CE3 TRP A 34 42.898 -5.772 -14.283 1.00 0.00 C ATOM 529 CZ2 TRP A 34 41.723 -7.913 -15.672 1.00 0.00 C ATOM 530 CZ3 TRP A 34 42.579 -5.646 -15.643 1.00 0.00 C ATOM 531 CH2 TRP A 34 41.992 -6.712 -16.337 1.00 0.00 C ATOM 0 H TRP A 34 44.678 -6.019 -9.020 1.00 0.00 H new ATOM 0 HA TRP A 34 45.187 -7.898 -11.038 1.00 0.00 H new ATOM 0 HB2 TRP A 34 42.954 -6.945 -10.154 1.00 0.00 H new ATOM 0 HB3 TRP A 34 43.230 -5.578 -11.215 1.00 0.00 H new ATOM 0 HD1 TRP A 34 42.399 -9.297 -11.266 1.00 0.00 H new ATOM 0 HE1 TRP A 34 41.513 -9.965 -13.597 1.00 0.00 H new ATOM 0 HE3 TRP A 34 43.349 -4.942 -13.759 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 41.271 -8.739 -16.202 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 42.787 -4.720 -16.159 1.00 0.00 H new ATOM 0 HH2 TRP A 34 41.748 -6.607 -17.384 1.00 0.00 H new ATOM 542 N ALA A 35 46.027 -4.821 -11.794 1.00 0.00 N ATOM 543 CA ALA A 35 46.803 -4.049 -12.759 1.00 0.00 C ATOM 544 C ALA A 35 48.144 -4.725 -13.030 1.00 0.00 C ATOM 545 O ALA A 35 48.628 -4.736 -14.162 1.00 0.00 O ATOM 546 CB ALA A 35 47.040 -2.634 -12.227 1.00 0.00 C ATOM 0 H ALA A 35 45.798 -4.326 -10.932 1.00 0.00 H new ATOM 0 HA ALA A 35 46.240 -3.996 -13.691 1.00 0.00 H new ATOM 0 HB1 ALA A 35 47.620 -2.065 -12.953 1.00 0.00 H new ATOM 0 HB2 ALA A 35 46.081 -2.142 -12.062 1.00 0.00 H new ATOM 0 HB3 ALA A 35 47.588 -2.686 -11.286 1.00 0.00 H new ATOM 552 N ALA A 36 48.741 -5.286 -11.981 1.00 0.00 N ATOM 553 CA ALA A 36 49.938 -6.103 -12.152 1.00 0.00 C ATOM 554 C ALA A 36 49.656 -7.328 -13.023 1.00 0.00 C ATOM 555 O ALA A 36 50.509 -7.756 -13.803 1.00 0.00 O ATOM 556 CB ALA A 36 50.456 -6.560 -10.786 1.00 0.00 C ATOM 0 H ALA A 36 48.421 -5.192 -11.017 1.00 0.00 H new ATOM 0 HA ALA A 36 50.692 -5.493 -12.650 1.00 0.00 H new ATOM 0 HB1 ALA A 36 51.350 -7.169 -10.921 1.00 0.00 H new ATOM 0 HB2 ALA A 36 50.700 -5.688 -10.179 1.00 0.00 H new ATOM 0 HB3 ALA A 36 49.688 -7.148 -10.284 1.00 0.00 H new ATOM 562 N ALA A 37 48.455 -7.890 -12.885 1.00 0.00 N ATOM 563 CA ALA A 37 48.033 -9.010 -13.726 1.00 0.00 C ATOM 564 C ALA A 37 48.031 -8.647 -15.213 1.00 0.00 C ATOM 565 O ALA A 37 48.241 -9.509 -16.067 1.00 0.00 O ATOM 566 CB ALA A 37 46.632 -9.462 -13.315 1.00 0.00 C ATOM 0 H ALA A 37 47.760 -7.590 -12.202 1.00 0.00 H new ATOM 0 HA ALA A 37 48.751 -9.817 -13.580 1.00 0.00 H new ATOM 0 HB1 ALA A 37 46.320 -10.296 -13.943 1.00 0.00 H new ATOM 0 HB2 ALA A 37 46.643 -9.777 -12.272 1.00 0.00 H new ATOM 0 HB3 ALA A 37 45.933 -8.635 -13.437 1.00 0.00 H new ATOM 572 N TRP A 38 47.793 -7.375 -15.520 1.00 0.00 N ATOM 573 CA TRP A 38 47.798 -6.915 -16.906 1.00 0.00 C ATOM 574 C TRP A 38 49.120 -7.224 -17.615 1.00 0.00 C ATOM 575 O TRP A 38 49.148 -7.346 -18.840 1.00 0.00 O ATOM 576 CB TRP A 38 47.549 -5.406 -16.947 1.00 0.00 C ATOM 577 CG TRP A 38 47.354 -4.875 -18.331 1.00 0.00 C ATOM 578 CD1 TRP A 38 48.336 -4.379 -19.118 1.00 0.00 C ATOM 579 CD2 TRP A 38 46.121 -4.771 -19.101 1.00 0.00 C ATOM 580 NE1 TRP A 38 47.787 -3.981 -20.324 1.00 0.00 N ATOM 581 CE2 TRP A 38 46.425 -4.201 -20.362 1.00 0.00 C ATOM 582 CE3 TRP A 38 44.785 -5.113 -18.833 1.00 0.00 C ATOM 583 CZ2 TRP A 38 45.434 -3.980 -21.322 1.00 0.00 C ATOM 584 CZ3 TRP A 38 43.786 -4.891 -19.794 1.00 0.00 C ATOM 585 CH2 TRP A 38 44.109 -4.327 -21.036 1.00 0.00 C ATOM 0 H TRP A 38 47.595 -6.648 -14.833 1.00 0.00 H new ATOM 0 HA TRP A 38 47.005 -7.449 -17.429 1.00 0.00 H new ATOM 0 HB2 TRP A 38 46.668 -5.174 -16.349 1.00 0.00 H new ATOM 0 HB3 TRP A 38 48.392 -4.893 -16.484 1.00 0.00 H new ATOM 0 HD1 TRP A 38 49.379 -4.306 -18.849 1.00 0.00 H new ATOM 0 HE1 TRP A 38 48.323 -3.575 -21.091 1.00 0.00 H new ATOM 0 HE3 TRP A 38 44.524 -5.550 -17.880 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 45.689 -3.545 -22.277 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 42.762 -5.156 -19.575 1.00 0.00 H new ATOM 0 HH2 TRP A 38 43.336 -4.160 -21.771 1.00 0.00 H new ATOM 596 N HIS A 39 50.210 -7.352 -16.860 1.00 0.00 N ATOM 597 CA HIS A 39 51.502 -7.682 -17.452 1.00 0.00 C ATOM 598 C HIS A 39 51.413 -8.992 -18.230 1.00 0.00 C ATOM 599 O HIS A 39 50.693 -9.908 -17.834 1.00 0.00 O ATOM 600 CB HIS A 39 52.562 -7.807 -16.355 1.00 0.00 C ATOM 601 CG HIS A 39 53.943 -8.075 -16.886 1.00 0.00 C ATOM 602 ND1 HIS A 39 54.625 -7.158 -17.670 1.00 0.00 N ATOM 603 CD2 HIS A 39 54.786 -9.152 -16.754 1.00 0.00 C ATOM 604 CE1 HIS A 39 55.818 -7.693 -17.978 1.00 0.00 C ATOM 605 NE2 HIS A 39 55.969 -8.909 -17.445 1.00 0.00 N ATOM 0 H HIS A 39 50.224 -7.233 -15.847 1.00 0.00 H new ATOM 0 HA HIS A 39 51.783 -6.883 -18.138 1.00 0.00 H new ATOM 0 HB2 HIS A 39 52.578 -6.888 -15.769 1.00 0.00 H new ATOM 0 HB3 HIS A 39 52.279 -8.612 -15.677 1.00 0.00 H new ATOM 0 HD2 HIS A 39 54.564 -10.051 -16.198 1.00 0.00 H new ATOM 0 HE1 HIS A 39 56.565 -7.200 -18.583 1.00 0.00 H new ATOM 0 HE2 HIS A 39 56.777 -9.526 -17.527 1.00 0.00 H new ATOM 613 N GLY A 40 52.148 -9.074 -19.334 1.00 0.00 N ATOM 614 CA GLY A 40 52.139 -10.284 -20.150 1.00 0.00 C ATOM 615 C GLY A 40 52.549 -11.498 -19.325 1.00 0.00 C ATOM 616 O GLY A 40 53.412 -11.404 -18.453 1.00 0.00 O ATOM 0 H GLY A 40 52.750 -8.328 -19.682 1.00 0.00 H new ATOM 0 HA2 GLY A 40 51.143 -10.440 -20.565 1.00 0.00 H new ATOM 0 HA3 GLY A 40 52.820 -10.165 -20.992 1.00 0.00 H new ATOM 620 N GLN A 41 51.926 -12.641 -19.605 1.00 0.00 N ATOM 621 CA GLN A 41 52.246 -13.872 -18.889 1.00 0.00 C ATOM 622 C GLN A 41 53.734 -14.193 -19.030 1.00 0.00 C ATOM 623 O GLN A 41 54.336 -13.929 -20.071 1.00 0.00 O ATOM 624 CB GLN A 41 51.396 -15.025 -19.427 1.00 0.00 C ATOM 625 CG GLN A 41 51.286 -16.122 -18.364 1.00 0.00 C ATOM 626 CD GLN A 41 50.315 -15.690 -17.269 1.00 0.00 C ATOM 627 OE1 GLN A 41 49.125 -15.513 -17.527 1.00 0.00 O ATOM 628 NE2 GLN A 41 50.756 -15.510 -16.054 1.00 0.00 N ATOM 0 H GLN A 41 51.202 -12.740 -20.317 1.00 0.00 H new ATOM 0 HA GLN A 41 52.021 -13.736 -17.831 1.00 0.00 H new ATOM 0 HB2 GLN A 41 50.403 -14.664 -19.695 1.00 0.00 H new ATOM 0 HB3 GLN A 41 51.845 -15.428 -20.335 1.00 0.00 H new ATOM 0 HG2 GLN A 41 50.943 -17.050 -18.821 1.00 0.00 H new ATOM 0 HG3 GLN A 41 52.267 -16.323 -17.933 1.00 0.00 H new ATOM 0 HE21 GLN A 41 51.743 -15.657 -15.843 1.00 0.00 H new ATOM 0 HE22 GLN A 41 50.114 -15.222 -15.316 1.00 0.00 H new ATOM 637 N LYS A 42 54.319 -14.761 -17.982 1.00 0.00 N ATOM 638 CA LYS A 42 55.765 -14.987 -17.947 1.00 0.00 C ATOM 639 C LYS A 42 56.343 -15.816 -19.111 1.00 0.00 C ATOM 640 O LYS A 42 57.516 -15.607 -19.432 1.00 0.00 O ATOM 641 CB LYS A 42 56.130 -15.674 -16.630 1.00 0.00 C ATOM 642 CG LYS A 42 55.915 -14.702 -15.469 1.00 0.00 C ATOM 643 CD LYS A 42 56.792 -15.116 -14.285 1.00 0.00 C ATOM 644 CE LYS A 42 56.226 -14.520 -12.996 1.00 0.00 C ATOM 645 NZ LYS A 42 56.507 -13.057 -12.960 1.00 0.00 N ATOM 0 H LYS A 42 53.821 -15.073 -17.148 1.00 0.00 H new ATOM 0 HA LYS A 42 56.210 -13.997 -18.045 1.00 0.00 H new ATOM 0 HB2 LYS A 42 55.517 -16.565 -16.490 1.00 0.00 H new ATOM 0 HB3 LYS A 42 57.169 -16.003 -16.655 1.00 0.00 H new ATOM 0 HG2 LYS A 42 56.162 -13.687 -15.780 1.00 0.00 H new ATOM 0 HG3 LYS A 42 54.866 -14.698 -15.174 1.00 0.00 H new ATOM 0 HD2 LYS A 42 56.830 -16.203 -14.209 1.00 0.00 H new ATOM 0 HD3 LYS A 42 57.815 -14.772 -14.439 1.00 0.00 H new ATOM 0 HE2 LYS A 42 55.152 -14.696 -12.942 1.00 0.00 H new ATOM 0 HE3 LYS A 42 56.673 -15.008 -12.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 56.122 -12.651 -12.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 57.535 -12.900 -12.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 56.061 -12.598 -13.779 1.00 0.00 H new ATOM 659 N PRO A 43 55.627 -16.731 -19.750 1.00 0.00 N ATOM 660 CA PRO A 43 56.157 -17.407 -20.979 1.00 0.00 C ATOM 661 C PRO A 43 56.529 -16.410 -22.072 1.00 0.00 C ATOM 662 O PRO A 43 55.872 -15.383 -22.239 1.00 0.00 O ATOM 663 CB PRO A 43 55.022 -18.322 -21.439 1.00 0.00 C ATOM 664 CG PRO A 43 54.231 -18.594 -20.210 1.00 0.00 C ATOM 665 CD PRO A 43 54.334 -17.329 -19.362 1.00 0.00 C ATOM 0 HA PRO A 43 57.076 -17.953 -20.766 1.00 0.00 H new ATOM 0 HB2 PRO A 43 54.412 -17.841 -22.204 1.00 0.00 H new ATOM 0 HB3 PRO A 43 55.409 -19.244 -21.873 1.00 0.00 H new ATOM 0 HG2 PRO A 43 53.193 -18.818 -20.455 1.00 0.00 H new ATOM 0 HG3 PRO A 43 54.625 -19.457 -19.674 1.00 0.00 H new ATOM 0 HD2 PRO A 43 53.506 -16.649 -19.561 1.00 0.00 H new ATOM 0 HD3 PRO A 43 54.307 -17.561 -18.297 1.00 0.00 H new ATOM 673 N GLY A 44 57.585 -16.723 -22.814 1.00 0.00 N ATOM 674 CA GLY A 44 58.016 -15.866 -23.917 1.00 0.00 C ATOM 675 C GLY A 44 56.907 -15.650 -24.952 1.00 0.00 C ATOM 676 O GLY A 44 56.894 -14.632 -25.643 1.00 0.00 O ATOM 0 H GLY A 44 58.156 -17.557 -22.675 1.00 0.00 H new ATOM 0 HA2 GLY A 44 58.334 -14.901 -23.522 1.00 0.00 H new ATOM 0 HA3 GLY A 44 58.883 -16.313 -24.404 1.00 0.00 H new ATOM 680 N THR A 45 55.981 -16.600 -25.061 1.00 0.00 N ATOM 681 CA THR A 45 54.900 -16.498 -26.039 1.00 0.00 C ATOM 682 C THR A 45 54.085 -15.214 -25.866 1.00 0.00 C ATOM 683 O THR A 45 53.489 -14.725 -26.827 1.00 0.00 O ATOM 684 CB THR A 45 53.974 -17.710 -25.908 1.00 0.00 C ATOM 685 OG1 THR A 45 54.746 -18.901 -25.976 1.00 0.00 O ATOM 686 CG2 THR A 45 52.949 -17.704 -27.044 1.00 0.00 C ATOM 0 H THR A 45 55.957 -17.444 -24.488 1.00 0.00 H new ATOM 0 HA THR A 45 55.354 -16.472 -27.030 1.00 0.00 H new ATOM 0 HB THR A 45 53.452 -17.664 -24.952 1.00 0.00 H new ATOM 0 HG1 THR A 45 54.156 -19.679 -25.891 1.00 0.00 H new ATOM 0 HG21 THR A 45 52.292 -18.569 -26.946 1.00 0.00 H new ATOM 0 HG22 THR A 45 52.356 -16.791 -26.994 1.00 0.00 H new ATOM 0 HG23 THR A 45 53.467 -17.749 -28.002 1.00 0.00 H new ATOM 694 N HIS A 46 54.052 -14.665 -24.652 1.00 0.00 N ATOM 695 CA HIS A 46 53.295 -13.443 -24.389 1.00 0.00 C ATOM 696 C HIS A 46 54.162 -12.425 -23.658 1.00 0.00 C ATOM 697 O HIS A 46 54.602 -11.483 -24.297 1.00 0.00 O ATOM 698 CB HIS A 46 52.064 -13.766 -23.541 1.00 0.00 C ATOM 699 CG HIS A 46 50.939 -12.784 -23.722 1.00 0.00 C ATOM 700 ND1 HIS A 46 49.909 -12.996 -24.625 1.00 0.00 N ATOM 701 CD2 HIS A 46 50.670 -11.575 -23.126 1.00 0.00 C ATOM 702 CE1 HIS A 46 49.077 -11.943 -24.548 1.00 0.00 C ATOM 703 NE2 HIS A 46 49.492 -11.047 -23.650 1.00 0.00 N ATOM 704 OXT HIS A 46 54.375 -12.601 -22.470 1.00 0.00 O ATOM 0 H HIS A 46 54.538 -15.045 -23.840 1.00 0.00 H new ATOM 0 HA HIS A 46 52.980 -13.019 -25.343 1.00 0.00 H new ATOM 0 HB2 HIS A 46 51.709 -14.765 -23.795 1.00 0.00 H new ATOM 0 HB3 HIS A 46 52.352 -13.788 -22.490 1.00 0.00 H new ATOM 0 HD2 HIS A 46 51.279 -11.106 -22.367 1.00 0.00 H new ATOM 0 HE1 HIS A 46 48.181 -11.835 -25.141 1.00 0.00 H new ATOM 0 HE2 HIS A 46 49.043 -10.165 -23.401 1.00 0.00 H new TER 712 HIS A 46