USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=10 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 97:sc= 0.525 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= -0.101 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 -110:sc= -2.89! USER MOD Single : A 35 THR OG1 : rot -85:sc= 0.832 USER MOD Single : A 43 LYS NZ :NH3+ 160:sc=-0.00737 (180deg=-0.0905) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 26.575 -8.785 -6.903 1.00 0.00 C HETATM 2 O ACE A 1 27.656 -8.235 -6.987 1.00 0.00 O HETATM 3 CH3 ACE A 1 26.453 -10.220 -6.387 1.00 0.00 C HETATM 0 H1 ACE A 1 25.823 -10.234 -5.497 1.00 0.00 H new HETATM 0 H2 ACE A 1 26.006 -10.847 -7.158 1.00 0.00 H new HETATM 0 H3 ACE A 1 27.443 -10.602 -6.137 1.00 0.00 H new ATOM 7 N ARG A 2 25.476 -8.174 -7.249 1.00 0.00 N ATOM 8 CA ARG A 2 25.529 -6.776 -7.760 1.00 0.00 C ATOM 9 C ARG A 2 24.372 -5.972 -7.164 1.00 0.00 C ATOM 10 O ARG A 2 23.239 -6.412 -7.150 1.00 0.00 O ATOM 11 CB ARG A 2 25.412 -6.788 -9.286 1.00 0.00 C ATOM 12 CG ARG A 2 25.479 -5.355 -9.817 1.00 0.00 C ATOM 13 CD ARG A 2 26.059 -5.363 -11.232 1.00 0.00 C ATOM 14 NE ARG A 2 27.471 -4.886 -11.195 1.00 0.00 N ATOM 15 CZ ARG A 2 28.021 -4.396 -12.272 1.00 0.00 C ATOM 16 NH1 ARG A 2 27.930 -5.042 -13.403 1.00 0.00 N ATOM 17 NH2 ARG A 2 28.658 -3.258 -12.221 1.00 0.00 N ATOM 0 H ARG A 2 24.543 -8.583 -7.200 1.00 0.00 H new ATOM 0 HA ARG A 2 26.475 -6.317 -7.472 1.00 0.00 H new ATOM 0 HB2 ARG A 2 26.216 -7.384 -9.718 1.00 0.00 H new ATOM 0 HB3 ARG A 2 24.473 -7.254 -9.585 1.00 0.00 H new ATOM 0 HG2 ARG A 2 24.484 -4.911 -9.823 1.00 0.00 H new ATOM 0 HG3 ARG A 2 26.098 -4.742 -9.162 1.00 0.00 H new ATOM 0 HD2 ARG A 2 26.015 -6.369 -11.648 1.00 0.00 H new ATOM 0 HD3 ARG A 2 25.465 -4.722 -11.883 1.00 0.00 H new ATOM 0 HE ARG A 2 28.007 -4.943 -10.329 1.00 0.00 H new ATOM 0 HH11 ARG A 2 27.429 -5.930 -13.445 1.00 0.00 H new ATOM 0 HH12 ARG A 2 28.360 -4.659 -14.245 1.00 0.00 H new ATOM 0 HH21 ARG A 2 28.726 -2.751 -11.339 1.00 0.00 H new ATOM 0 HH22 ARG A 2 29.088 -2.876 -13.063 1.00 0.00 H new ATOM 31 N TYR A 3 24.647 -4.796 -6.670 1.00 0.00 N ATOM 32 CA TYR A 3 23.567 -3.966 -6.074 1.00 0.00 C ATOM 33 C TYR A 3 23.266 -2.782 -6.997 1.00 0.00 C ATOM 34 O TYR A 3 24.025 -1.835 -7.059 1.00 0.00 O ATOM 35 CB TYR A 3 24.020 -3.448 -4.707 1.00 0.00 C ATOM 36 CG TYR A 3 23.571 -4.408 -3.631 1.00 0.00 C ATOM 37 CD1 TYR A 3 23.404 -5.766 -3.929 1.00 0.00 C ATOM 38 CD2 TYR A 3 23.323 -3.941 -2.335 1.00 0.00 C ATOM 39 CE1 TYR A 3 22.989 -6.656 -2.932 1.00 0.00 C ATOM 40 CE2 TYR A 3 22.908 -4.831 -1.337 1.00 0.00 C ATOM 41 CZ TYR A 3 22.741 -6.189 -1.636 1.00 0.00 C ATOM 42 OH TYR A 3 22.332 -7.066 -0.652 1.00 0.00 O ATOM 0 H TYR A 3 25.576 -4.375 -6.654 1.00 0.00 H new ATOM 0 HA TYR A 3 22.667 -4.569 -5.954 1.00 0.00 H new ATOM 0 HB2 TYR A 3 25.105 -3.344 -4.687 1.00 0.00 H new ATOM 0 HB3 TYR A 3 23.601 -2.458 -4.524 1.00 0.00 H new ATOM 0 HD1 TYR A 3 23.596 -6.127 -4.929 1.00 0.00 H new ATOM 0 HD2 TYR A 3 23.452 -2.894 -2.105 1.00 0.00 H new ATOM 0 HE1 TYR A 3 22.860 -7.703 -3.163 1.00 0.00 H new ATOM 0 HE2 TYR A 3 22.717 -4.470 -0.337 1.00 0.00 H new ATOM 0 HH TYR A 3 22.205 -6.579 0.189 1.00 0.00 H new ATOM 52 N PRO A 4 22.163 -2.879 -7.691 1.00 0.00 N ATOM 53 CA PRO A 4 21.645 -1.864 -8.666 1.00 0.00 C ATOM 54 C PRO A 4 20.821 -0.795 -7.941 1.00 0.00 C ATOM 55 O PRO A 4 20.834 0.362 -8.308 1.00 0.00 O ATOM 56 CB PRO A 4 20.766 -2.644 -9.633 1.00 0.00 C ATOM 57 CG PRO A 4 20.310 -3.888 -8.898 1.00 0.00 C ATOM 58 CD PRO A 4 21.189 -4.025 -7.653 1.00 0.00 C ATOM 0 HA PRO A 4 22.455 -1.347 -9.180 1.00 0.00 H new ATOM 0 HB2 PRO A 4 19.911 -2.045 -9.948 1.00 0.00 H new ATOM 0 HB3 PRO A 4 21.320 -2.908 -10.534 1.00 0.00 H new ATOM 0 HG2 PRO A 4 19.259 -3.807 -8.620 1.00 0.00 H new ATOM 0 HG3 PRO A 4 20.405 -4.768 -9.535 1.00 0.00 H new ATOM 0 HD2 PRO A 4 20.585 -3.991 -6.746 1.00 0.00 H new ATOM 0 HD3 PRO A 4 21.714 -4.980 -7.651 1.00 0.00 H new ATOM 66 N TYR A 5 20.099 -1.172 -6.921 1.00 0.00 N ATOM 67 CA TYR A 5 19.273 -0.174 -6.184 1.00 0.00 C ATOM 68 C TYR A 5 20.119 0.507 -5.105 1.00 0.00 C ATOM 69 O TYR A 5 19.784 1.569 -4.620 1.00 0.00 O ATOM 70 CB TYR A 5 18.087 -0.884 -5.528 1.00 0.00 C ATOM 71 CG TYR A 5 16.977 -1.052 -6.537 1.00 0.00 C ATOM 72 CD1 TYR A 5 17.059 -2.058 -7.507 1.00 0.00 C ATOM 73 CD2 TYR A 5 15.866 -0.202 -6.502 1.00 0.00 C ATOM 74 CE1 TYR A 5 16.029 -2.214 -8.442 1.00 0.00 C ATOM 75 CE2 TYR A 5 14.835 -0.358 -7.437 1.00 0.00 C ATOM 76 CZ TYR A 5 14.917 -1.364 -8.407 1.00 0.00 C ATOM 77 OH TYR A 5 13.901 -1.517 -9.329 1.00 0.00 O ATOM 0 H TYR A 5 20.045 -2.127 -6.567 1.00 0.00 H new ATOM 0 HA TYR A 5 18.910 0.579 -6.883 1.00 0.00 H new ATOM 0 HB2 TYR A 5 18.398 -1.857 -5.148 1.00 0.00 H new ATOM 0 HB3 TYR A 5 17.732 -0.307 -4.674 1.00 0.00 H new ATOM 0 HD1 TYR A 5 17.917 -2.714 -7.534 1.00 0.00 H new ATOM 0 HD2 TYR A 5 15.804 0.574 -5.754 1.00 0.00 H new ATOM 0 HE1 TYR A 5 16.092 -2.990 -9.190 1.00 0.00 H new ATOM 0 HE2 TYR A 5 13.977 0.298 -7.410 1.00 0.00 H new ATOM 0 HH TYR A 5 13.205 -0.847 -9.163 1.00 0.00 H new ATOM 87 N TYR A 6 21.209 -0.097 -4.724 1.00 0.00 N ATOM 88 CA TYR A 6 22.075 0.512 -3.673 1.00 0.00 C ATOM 89 C TYR A 6 22.914 1.635 -4.283 1.00 0.00 C ATOM 90 O TYR A 6 23.047 2.705 -3.724 1.00 0.00 O ATOM 91 CB TYR A 6 23.010 -0.560 -3.113 1.00 0.00 C ATOM 92 CG TYR A 6 23.607 -0.085 -1.810 1.00 0.00 C ATOM 93 CD1 TYR A 6 22.858 -0.153 -0.629 1.00 0.00 C ATOM 94 CD2 TYR A 6 24.912 0.421 -1.783 1.00 0.00 C ATOM 95 CE1 TYR A 6 23.415 0.286 0.578 1.00 0.00 C ATOM 96 CE2 TYR A 6 25.468 0.859 -0.576 1.00 0.00 C ATOM 97 CZ TYR A 6 24.720 0.791 0.604 1.00 0.00 C ATOM 98 OH TYR A 6 25.270 1.223 1.795 1.00 0.00 O ATOM 0 H TYR A 6 21.540 -0.988 -5.095 1.00 0.00 H new ATOM 0 HA TYR A 6 21.449 0.917 -2.877 1.00 0.00 H new ATOM 0 HB2 TYR A 6 22.461 -1.489 -2.956 1.00 0.00 H new ATOM 0 HB3 TYR A 6 23.802 -0.776 -3.830 1.00 0.00 H new ATOM 0 HD1 TYR A 6 21.851 -0.544 -0.649 1.00 0.00 H new ATOM 0 HD2 TYR A 6 25.490 0.473 -2.694 1.00 0.00 H new ATOM 0 HE1 TYR A 6 22.838 0.235 1.489 1.00 0.00 H new ATOM 0 HE2 TYR A 6 26.475 1.250 -0.555 1.00 0.00 H new ATOM 0 HH TYR A 6 26.183 1.542 1.637 1.00 0.00 H new ATOM 108 N LEU A 7 23.495 1.388 -5.421 1.00 0.00 N ATOM 109 CA LEU A 7 24.342 2.426 -6.071 1.00 0.00 C ATOM 110 C LEU A 7 23.481 3.354 -6.935 1.00 0.00 C ATOM 111 O LEU A 7 23.703 4.547 -6.990 1.00 0.00 O ATOM 112 CB LEU A 7 25.381 1.738 -6.958 1.00 0.00 C ATOM 113 CG LEU A 7 26.705 1.620 -6.201 1.00 0.00 C ATOM 114 CD1 LEU A 7 27.668 0.736 -6.994 1.00 0.00 C ATOM 115 CD2 LEU A 7 27.320 3.011 -6.027 1.00 0.00 C ATOM 0 H LEU A 7 23.420 0.508 -5.932 1.00 0.00 H new ATOM 0 HA LEU A 7 24.835 3.017 -5.299 1.00 0.00 H new ATOM 0 HB2 LEU A 7 25.028 0.749 -7.249 1.00 0.00 H new ATOM 0 HB3 LEU A 7 25.525 2.308 -7.876 1.00 0.00 H new ATOM 0 HG LEU A 7 26.524 1.176 -5.222 1.00 0.00 H new ATOM 0 HD11 LEU A 7 28.612 0.651 -6.455 1.00 0.00 H new ATOM 0 HD12 LEU A 7 27.232 -0.255 -7.120 1.00 0.00 H new ATOM 0 HD13 LEU A 7 27.848 1.181 -7.973 1.00 0.00 H new ATOM 0 HD21 LEU A 7 28.263 2.927 -5.488 1.00 0.00 H new ATOM 0 HD22 LEU A 7 27.500 3.454 -7.006 1.00 0.00 H new ATOM 0 HD23 LEU A 7 26.635 3.644 -5.463 1.00 0.00 H new ATOM 127 N SER A 8 22.516 2.815 -7.628 1.00 0.00 N ATOM 128 CA SER A 8 21.664 3.669 -8.508 1.00 0.00 C ATOM 129 C SER A 8 20.563 4.364 -7.701 1.00 0.00 C ATOM 130 O SER A 8 19.606 4.863 -8.260 1.00 0.00 O ATOM 131 CB SER A 8 21.019 2.802 -9.589 1.00 0.00 C ATOM 132 OG SER A 8 22.010 1.973 -10.181 1.00 0.00 O ATOM 0 H SER A 8 22.280 1.823 -7.624 1.00 0.00 H new ATOM 0 HA SER A 8 22.298 4.431 -8.962 1.00 0.00 H new ATOM 0 HB2 SER A 8 20.228 2.190 -9.156 1.00 0.00 H new ATOM 0 HB3 SER A 8 20.555 3.432 -10.348 1.00 0.00 H new ATOM 0 HG SER A 8 21.990 1.088 -9.760 1.00 0.00 H new ATOM 138 N ASP A 9 20.678 4.414 -6.402 1.00 0.00 N ATOM 139 CA ASP A 9 19.621 5.093 -5.604 1.00 0.00 C ATOM 140 C ASP A 9 19.967 6.583 -5.468 1.00 0.00 C ATOM 141 O ASP A 9 19.872 7.334 -6.419 1.00 0.00 O ATOM 142 CB ASP A 9 19.503 4.440 -4.220 1.00 0.00 C ATOM 143 CG ASP A 9 20.894 4.142 -3.657 1.00 0.00 C ATOM 144 OD1 ASP A 9 21.834 4.805 -4.064 1.00 0.00 O ATOM 145 OD2 ASP A 9 20.992 3.260 -2.819 1.00 0.00 O ATOM 0 H ASP A 9 21.449 4.019 -5.864 1.00 0.00 H new ATOM 0 HA ASP A 9 18.661 4.994 -6.111 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.962 5.101 -3.543 1.00 0.00 H new ATOM 0 HB3 ASP A 9 18.927 3.518 -4.293 1.00 0.00 H new ATOM 150 N ILE A 10 20.371 7.022 -4.306 1.00 0.00 N ATOM 151 CA ILE A 10 20.720 8.458 -4.136 1.00 0.00 C ATOM 152 C ILE A 10 22.207 8.655 -4.435 1.00 0.00 C ATOM 153 O ILE A 10 22.631 9.704 -4.880 1.00 0.00 O ATOM 154 CB ILE A 10 20.422 8.888 -2.698 1.00 0.00 C ATOM 155 CG1 ILE A 10 18.943 8.641 -2.390 1.00 0.00 C ATOM 156 CG2 ILE A 10 20.735 10.376 -2.532 1.00 0.00 C ATOM 157 CD1 ILE A 10 18.745 8.533 -0.876 1.00 0.00 C ATOM 0 H ILE A 10 20.474 6.447 -3.469 1.00 0.00 H new ATOM 0 HA ILE A 10 20.128 9.063 -4.823 1.00 0.00 H new ATOM 0 HB ILE A 10 21.040 8.310 -2.011 1.00 0.00 H new ATOM 0 HG12 ILE A 10 18.337 9.455 -2.789 1.00 0.00 H new ATOM 0 HG13 ILE A 10 18.608 7.725 -2.877 1.00 0.00 H new ATOM 0 HG21 ILE A 10 20.522 10.680 -1.507 1.00 0.00 H new ATOM 0 HG22 ILE A 10 21.788 10.553 -2.752 1.00 0.00 H new ATOM 0 HG23 ILE A 10 20.118 10.956 -3.218 1.00 0.00 H new ATOM 0 HD11 ILE A 10 17.691 8.357 -0.658 1.00 0.00 H new ATOM 0 HD12 ILE A 10 19.339 7.704 -0.490 1.00 0.00 H new ATOM 0 HD13 ILE A 10 19.064 9.460 -0.400 1.00 0.00 H new ATOM 169 N THR A 11 23.003 7.649 -4.194 1.00 0.00 N ATOM 170 CA THR A 11 24.462 7.765 -4.462 1.00 0.00 C ATOM 171 C THR A 11 24.752 7.312 -5.894 1.00 0.00 C ATOM 172 O THR A 11 25.807 6.786 -6.189 1.00 0.00 O ATOM 173 CB THR A 11 25.231 6.877 -3.480 1.00 0.00 C ATOM 174 OG1 THR A 11 24.865 5.519 -3.687 1.00 0.00 O ATOM 175 CG2 THR A 11 24.892 7.285 -2.046 1.00 0.00 C ATOM 0 H THR A 11 22.703 6.748 -3.821 1.00 0.00 H new ATOM 0 HA THR A 11 24.776 8.801 -4.337 1.00 0.00 H new ATOM 0 HB THR A 11 26.302 6.995 -3.645 1.00 0.00 H new ATOM 0 HG1 THR A 11 25.357 4.948 -3.060 1.00 0.00 H new ATOM 0 HG21 THR A 11 25.440 6.652 -1.348 1.00 0.00 H new ATOM 0 HG22 THR A 11 25.172 8.326 -1.888 1.00 0.00 H new ATOM 0 HG23 THR A 11 23.821 7.168 -1.878 1.00 0.00 H new ATOM 183 N ASP A 12 23.821 7.506 -6.786 1.00 0.00 N ATOM 184 CA ASP A 12 24.038 7.080 -8.197 1.00 0.00 C ATOM 185 C ASP A 12 25.001 8.047 -8.889 1.00 0.00 C ATOM 186 O ASP A 12 26.126 7.703 -9.196 1.00 0.00 O ATOM 187 CB ASP A 12 22.699 7.079 -8.935 1.00 0.00 C ATOM 188 CG ASP A 12 22.865 6.394 -10.292 1.00 0.00 C ATOM 189 OD1 ASP A 12 23.987 6.054 -10.629 1.00 0.00 O ATOM 190 OD2 ASP A 12 21.867 6.220 -10.972 1.00 0.00 O ATOM 0 H ASP A 12 22.918 7.942 -6.599 1.00 0.00 H new ATOM 0 HA ASP A 12 24.466 6.078 -8.210 1.00 0.00 H new ATOM 0 HB2 ASP A 12 21.946 6.559 -8.343 1.00 0.00 H new ATOM 0 HB3 ASP A 12 22.347 8.101 -9.072 1.00 0.00 H new ATOM 195 N ALA A 13 24.569 9.251 -9.144 1.00 0.00 N ATOM 196 CA ALA A 13 25.457 10.234 -9.822 1.00 0.00 C ATOM 197 C ALA A 13 25.972 11.254 -8.805 1.00 0.00 C ATOM 198 O ALA A 13 26.551 12.261 -9.162 1.00 0.00 O ATOM 199 CB ALA A 13 24.676 10.959 -10.920 1.00 0.00 C ATOM 0 H ALA A 13 23.638 9.596 -8.911 1.00 0.00 H new ATOM 0 HA ALA A 13 26.303 9.707 -10.264 1.00 0.00 H new ATOM 0 HB1 ALA A 13 25.328 11.679 -11.416 1.00 0.00 H new ATOM 0 HB2 ALA A 13 24.315 10.234 -11.649 1.00 0.00 H new ATOM 0 HB3 ALA A 13 23.828 11.482 -10.478 1.00 0.00 H new ATOM 205 N PHE A 14 25.769 11.003 -7.542 1.00 0.00 N ATOM 206 CA PHE A 14 26.250 11.959 -6.506 1.00 0.00 C ATOM 207 C PHE A 14 27.771 11.857 -6.394 1.00 0.00 C ATOM 208 O PHE A 14 28.492 12.784 -6.705 1.00 0.00 O ATOM 209 CB PHE A 14 25.605 11.612 -5.161 1.00 0.00 C ATOM 210 CG PHE A 14 25.624 12.818 -4.250 1.00 0.00 C ATOM 211 CD1 PHE A 14 25.333 14.092 -4.756 1.00 0.00 C ATOM 212 CD2 PHE A 14 25.928 12.658 -2.892 1.00 0.00 C ATOM 213 CE1 PHE A 14 25.348 15.204 -3.904 1.00 0.00 C ATOM 214 CE2 PHE A 14 25.942 13.770 -2.042 1.00 0.00 C ATOM 215 CZ PHE A 14 25.653 15.043 -2.548 1.00 0.00 C ATOM 0 H PHE A 14 25.291 10.177 -7.182 1.00 0.00 H new ATOM 0 HA PHE A 14 25.977 12.977 -6.785 1.00 0.00 H new ATOM 0 HB2 PHE A 14 24.579 11.280 -5.316 1.00 0.00 H new ATOM 0 HB3 PHE A 14 26.141 10.785 -4.694 1.00 0.00 H new ATOM 0 HD1 PHE A 14 25.097 14.217 -5.803 1.00 0.00 H new ATOM 0 HD2 PHE A 14 26.152 11.677 -2.501 1.00 0.00 H new ATOM 0 HE1 PHE A 14 25.124 16.186 -4.294 1.00 0.00 H new ATOM 0 HE2 PHE A 14 26.176 13.646 -0.995 1.00 0.00 H new ATOM 0 HZ PHE A 14 25.665 15.901 -1.892 1.00 0.00 H new ATOM 225 N SER A 15 28.260 10.735 -5.958 1.00 0.00 N ATOM 226 CA SER A 15 29.731 10.557 -5.829 1.00 0.00 C ATOM 227 C SER A 15 30.093 9.120 -6.206 1.00 0.00 C ATOM 228 O SER A 15 30.324 8.295 -5.347 1.00 0.00 O ATOM 229 CB SER A 15 30.154 10.833 -4.385 1.00 0.00 C ATOM 230 OG SER A 15 31.475 11.358 -4.376 1.00 0.00 O ATOM 0 H SER A 15 27.701 9.927 -5.683 1.00 0.00 H new ATOM 0 HA SER A 15 30.247 11.251 -6.492 1.00 0.00 H new ATOM 0 HB2 SER A 15 29.466 11.540 -3.921 1.00 0.00 H new ATOM 0 HB3 SER A 15 30.111 9.915 -3.799 1.00 0.00 H new ATOM 0 HG SER A 15 31.749 11.538 -3.453 1.00 0.00 H new ATOM 236 N PRO A 16 30.116 8.868 -7.489 1.00 0.00 N ATOM 237 CA PRO A 16 30.425 7.550 -8.130 1.00 0.00 C ATOM 238 C PRO A 16 31.918 7.439 -8.442 1.00 0.00 C ATOM 239 O PRO A 16 32.624 6.635 -7.867 1.00 0.00 O ATOM 240 CB PRO A 16 29.618 7.545 -9.421 1.00 0.00 C ATOM 241 CG PRO A 16 29.383 9.000 -9.788 1.00 0.00 C ATOM 242 CD PRO A 16 29.836 9.843 -8.594 1.00 0.00 C ATOM 0 HA PRO A 16 30.175 6.712 -7.480 1.00 0.00 H new ATOM 0 HB2 PRO A 16 30.158 7.027 -10.214 1.00 0.00 H new ATOM 0 HB3 PRO A 16 28.672 7.021 -9.285 1.00 0.00 H new ATOM 0 HG2 PRO A 16 29.944 9.267 -10.683 1.00 0.00 H new ATOM 0 HG3 PRO A 16 28.330 9.177 -10.007 1.00 0.00 H new ATOM 0 HD2 PRO A 16 30.726 10.422 -8.839 1.00 0.00 H new ATOM 0 HD3 PRO A 16 29.063 10.554 -8.302 1.00 0.00 H new ATOM 250 N GLN A 17 32.404 8.237 -9.354 1.00 0.00 N ATOM 251 CA GLN A 17 33.851 8.170 -9.706 1.00 0.00 C ATOM 252 C GLN A 17 34.692 8.430 -8.456 1.00 0.00 C ATOM 253 O GLN A 17 35.679 7.766 -8.207 1.00 0.00 O ATOM 254 CB GLN A 17 34.168 9.222 -10.772 1.00 0.00 C ATOM 255 CG GLN A 17 34.690 8.530 -12.033 1.00 0.00 C ATOM 256 CD GLN A 17 34.689 9.521 -13.199 1.00 0.00 C ATOM 257 OE1 GLN A 17 35.410 10.499 -13.181 1.00 0.00 O ATOM 258 NE2 GLN A 17 33.905 9.308 -14.221 1.00 0.00 N ATOM 0 H GLN A 17 31.863 8.931 -9.869 1.00 0.00 H new ATOM 0 HA GLN A 17 34.085 7.180 -10.098 1.00 0.00 H new ATOM 0 HB2 GLN A 17 33.274 9.800 -11.005 1.00 0.00 H new ATOM 0 HB3 GLN A 17 34.912 9.924 -10.395 1.00 0.00 H new ATOM 0 HG2 GLN A 17 35.699 8.154 -11.863 1.00 0.00 H new ATOM 0 HG3 GLN A 17 34.065 7.670 -12.273 1.00 0.00 H new ATOM 0 HE21 GLN A 17 33.299 8.487 -14.237 1.00 0.00 H new ATOM 0 HE22 GLN A 17 33.898 9.962 -15.004 1.00 0.00 H new ATOM 267 N VAL A 18 34.301 9.386 -7.664 1.00 0.00 N ATOM 268 CA VAL A 18 35.065 9.691 -6.422 1.00 0.00 C ATOM 269 C VAL A 18 34.814 8.590 -5.397 1.00 0.00 C ATOM 270 O VAL A 18 35.554 8.425 -4.456 1.00 0.00 O ATOM 271 CB VAL A 18 34.582 11.013 -5.849 1.00 0.00 C ATOM 272 CG1 VAL A 18 35.230 11.246 -4.483 1.00 0.00 C ATOM 273 CG2 VAL A 18 34.959 12.155 -6.796 1.00 0.00 C ATOM 0 H VAL A 18 33.482 9.973 -7.823 1.00 0.00 H new ATOM 0 HA VAL A 18 36.129 9.752 -6.652 1.00 0.00 H new ATOM 0 HB VAL A 18 33.498 10.982 -5.736 1.00 0.00 H new ATOM 0 HG11 VAL A 18 34.883 12.194 -4.073 1.00 0.00 H new ATOM 0 HG12 VAL A 18 34.955 10.436 -3.807 1.00 0.00 H new ATOM 0 HG13 VAL A 18 36.314 11.274 -4.594 1.00 0.00 H new ATOM 0 HG21 VAL A 18 34.611 13.101 -6.382 1.00 0.00 H new ATOM 0 HG22 VAL A 18 36.042 12.187 -6.914 1.00 0.00 H new ATOM 0 HG23 VAL A 18 34.493 11.991 -7.768 1.00 0.00 H new ATOM 283 N LEU A 19 33.767 7.840 -5.566 1.00 0.00 N ATOM 284 CA LEU A 19 33.480 6.746 -4.595 1.00 0.00 C ATOM 285 C LEU A 19 34.592 5.701 -4.687 1.00 0.00 C ATOM 286 O LEU A 19 35.131 5.261 -3.691 1.00 0.00 O ATOM 287 CB LEU A 19 32.140 6.092 -4.935 1.00 0.00 C ATOM 288 CG LEU A 19 31.292 5.979 -3.669 1.00 0.00 C ATOM 289 CD1 LEU A 19 30.007 5.209 -3.980 1.00 0.00 C ATOM 290 CD2 LEU A 19 32.085 5.232 -2.594 1.00 0.00 C ATOM 0 H LEU A 19 33.098 7.933 -6.330 1.00 0.00 H new ATOM 0 HA LEU A 19 33.433 7.154 -3.585 1.00 0.00 H new ATOM 0 HB2 LEU A 19 31.615 6.683 -5.686 1.00 0.00 H new ATOM 0 HB3 LEU A 19 32.304 5.104 -5.365 1.00 0.00 H new ATOM 0 HG LEU A 19 31.038 6.977 -3.311 1.00 0.00 H new ATOM 0 HD11 LEU A 19 29.403 5.129 -3.076 1.00 0.00 H new ATOM 0 HD12 LEU A 19 29.443 5.738 -4.748 1.00 0.00 H new ATOM 0 HD13 LEU A 19 30.259 4.211 -4.338 1.00 0.00 H new ATOM 0 HD21 LEU A 19 31.483 5.150 -1.689 1.00 0.00 H new ATOM 0 HD22 LEU A 19 32.337 4.235 -2.955 1.00 0.00 H new ATOM 0 HD23 LEU A 19 33.001 5.779 -2.372 1.00 0.00 H new ATOM 302 N ALA A 20 34.943 5.306 -5.881 1.00 0.00 N ATOM 303 CA ALA A 20 36.025 4.296 -6.050 1.00 0.00 C ATOM 304 C ALA A 20 37.361 4.927 -5.673 1.00 0.00 C ATOM 305 O ALA A 20 38.097 4.413 -4.860 1.00 0.00 O ATOM 306 CB ALA A 20 36.078 3.854 -7.511 1.00 0.00 C ATOM 0 H ALA A 20 34.525 5.641 -6.749 1.00 0.00 H new ATOM 0 HA ALA A 20 35.827 3.435 -5.411 1.00 0.00 H new ATOM 0 HB1 ALA A 20 36.869 3.115 -7.639 1.00 0.00 H new ATOM 0 HB2 ALA A 20 35.121 3.415 -7.793 1.00 0.00 H new ATOM 0 HB3 ALA A 20 36.282 4.717 -8.145 1.00 0.00 H new ATOM 312 N ALA A 21 37.671 6.042 -6.268 1.00 0.00 N ATOM 313 CA ALA A 21 38.955 6.737 -5.966 1.00 0.00 C ATOM 314 C ALA A 21 39.134 6.844 -4.454 1.00 0.00 C ATOM 315 O ALA A 21 40.124 6.418 -3.893 1.00 0.00 O ATOM 316 CB ALA A 21 38.899 8.147 -6.561 1.00 0.00 C ATOM 0 H ALA A 21 37.084 6.509 -6.959 1.00 0.00 H new ATOM 0 HA ALA A 21 39.788 6.177 -6.392 1.00 0.00 H new ATOM 0 HB1 ALA A 21 39.832 8.669 -6.348 1.00 0.00 H new ATOM 0 HB2 ALA A 21 38.758 8.081 -7.640 1.00 0.00 H new ATOM 0 HB3 ALA A 21 38.067 8.696 -6.119 1.00 0.00 H new ATOM 322 N VAL A 22 38.176 7.422 -3.802 1.00 0.00 N ATOM 323 CA VAL A 22 38.249 7.588 -2.323 1.00 0.00 C ATOM 324 C VAL A 22 38.560 6.237 -1.671 1.00 0.00 C ATOM 325 O VAL A 22 39.423 6.130 -0.823 1.00 0.00 O ATOM 326 CB VAL A 22 36.900 8.122 -1.811 1.00 0.00 C ATOM 327 CG1 VAL A 22 36.742 7.814 -0.319 1.00 0.00 C ATOM 328 CG2 VAL A 22 36.845 9.639 -2.020 1.00 0.00 C ATOM 0 H VAL A 22 37.330 7.794 -4.233 1.00 0.00 H new ATOM 0 HA VAL A 22 39.039 8.294 -2.067 1.00 0.00 H new ATOM 0 HB VAL A 22 36.094 7.639 -2.363 1.00 0.00 H new ATOM 0 HG11 VAL A 22 35.784 8.197 0.032 1.00 0.00 H new ATOM 0 HG12 VAL A 22 36.781 6.736 -0.164 1.00 0.00 H new ATOM 0 HG13 VAL A 22 37.549 8.290 0.238 1.00 0.00 H new ATOM 0 HG21 VAL A 22 35.891 10.022 -1.659 1.00 0.00 H new ATOM 0 HG22 VAL A 22 37.658 10.112 -1.469 1.00 0.00 H new ATOM 0 HG23 VAL A 22 36.947 9.864 -3.082 1.00 0.00 H new ATOM 338 N ILE A 23 37.858 5.209 -2.054 1.00 0.00 N ATOM 339 CA ILE A 23 38.104 3.869 -1.449 1.00 0.00 C ATOM 340 C ILE A 23 39.507 3.384 -1.801 1.00 0.00 C ATOM 341 O ILE A 23 40.091 2.610 -1.088 1.00 0.00 O ATOM 342 CB ILE A 23 37.078 2.878 -1.993 1.00 0.00 C ATOM 343 CG1 ILE A 23 35.701 3.185 -1.396 1.00 0.00 C ATOM 344 CG2 ILE A 23 37.492 1.453 -1.622 1.00 0.00 C ATOM 345 CD1 ILE A 23 35.745 2.994 0.122 1.00 0.00 C ATOM 0 H ILE A 23 37.123 5.237 -2.761 1.00 0.00 H new ATOM 0 HA ILE A 23 38.014 3.943 -0.365 1.00 0.00 H new ATOM 0 HB ILE A 23 37.030 2.968 -3.078 1.00 0.00 H new ATOM 0 HG12 ILE A 23 35.409 4.208 -1.636 1.00 0.00 H new ATOM 0 HG13 ILE A 23 34.949 2.528 -1.834 1.00 0.00 H new ATOM 0 HG21 ILE A 23 36.758 0.748 -2.012 1.00 0.00 H new ATOM 0 HG22 ILE A 23 38.469 1.234 -2.052 1.00 0.00 H new ATOM 0 HG23 ILE A 23 37.544 1.360 -0.537 1.00 0.00 H new ATOM 0 HD11 ILE A 23 34.764 3.213 0.545 1.00 0.00 H new ATOM 0 HD12 ILE A 23 36.017 1.964 0.351 1.00 0.00 H new ATOM 0 HD13 ILE A 23 36.485 3.669 0.552 1.00 0.00 H new ATOM 357 N PHE A 24 40.059 3.823 -2.885 1.00 0.00 N ATOM 358 CA PHE A 24 41.431 3.364 -3.233 1.00 0.00 C ATOM 359 C PHE A 24 42.389 3.877 -2.163 1.00 0.00 C ATOM 360 O PHE A 24 43.327 3.208 -1.775 1.00 0.00 O ATOM 361 CB PHE A 24 41.825 3.929 -4.599 1.00 0.00 C ATOM 362 CG PHE A 24 42.777 2.977 -5.283 1.00 0.00 C ATOM 363 CD1 PHE A 24 44.031 2.718 -4.717 1.00 0.00 C ATOM 364 CD2 PHE A 24 42.408 2.353 -6.481 1.00 0.00 C ATOM 365 CE1 PHE A 24 44.916 1.837 -5.349 1.00 0.00 C ATOM 366 CE2 PHE A 24 43.294 1.471 -7.113 1.00 0.00 C ATOM 367 CZ PHE A 24 44.548 1.213 -6.547 1.00 0.00 C ATOM 0 H PHE A 24 39.630 4.473 -3.543 1.00 0.00 H new ATOM 0 HA PHE A 24 41.470 2.276 -3.279 1.00 0.00 H new ATOM 0 HB2 PHE A 24 40.937 4.076 -5.214 1.00 0.00 H new ATOM 0 HB3 PHE A 24 42.294 4.905 -4.479 1.00 0.00 H new ATOM 0 HD1 PHE A 24 44.316 3.198 -3.792 1.00 0.00 H new ATOM 0 HD2 PHE A 24 41.440 2.552 -6.918 1.00 0.00 H new ATOM 0 HE1 PHE A 24 45.884 1.638 -4.912 1.00 0.00 H new ATOM 0 HE2 PHE A 24 43.010 0.990 -8.037 1.00 0.00 H new ATOM 0 HZ PHE A 24 45.231 0.533 -7.034 1.00 0.00 H new ATOM 377 N ILE A 25 42.145 5.058 -1.672 1.00 0.00 N ATOM 378 CA ILE A 25 43.024 5.619 -0.611 1.00 0.00 C ATOM 379 C ILE A 25 42.716 4.918 0.713 1.00 0.00 C ATOM 380 O ILE A 25 43.610 4.558 1.450 1.00 0.00 O ATOM 381 CB ILE A 25 42.777 7.122 -0.480 1.00 0.00 C ATOM 382 CG1 ILE A 25 43.282 7.826 -1.741 1.00 0.00 C ATOM 383 CG2 ILE A 25 43.530 7.659 0.739 1.00 0.00 C ATOM 384 CD1 ILE A 25 42.427 9.064 -2.016 1.00 0.00 C ATOM 0 H ILE A 25 41.374 5.660 -1.960 1.00 0.00 H new ATOM 0 HA ILE A 25 44.070 5.457 -0.872 1.00 0.00 H new ATOM 0 HB ILE A 25 41.710 7.309 -0.357 1.00 0.00 H new ATOM 0 HG12 ILE A 25 44.326 8.113 -1.616 1.00 0.00 H new ATOM 0 HG13 ILE A 25 43.239 7.146 -2.591 1.00 0.00 H new ATOM 0 HG21 ILE A 25 43.354 8.731 0.832 1.00 0.00 H new ATOM 0 HG22 ILE A 25 43.176 7.153 1.637 1.00 0.00 H new ATOM 0 HG23 ILE A 25 44.598 7.476 0.617 1.00 0.00 H new ATOM 0 HD11 ILE A 25 42.789 9.564 -2.915 1.00 0.00 H new ATOM 0 HD12 ILE A 25 41.389 8.765 -2.160 1.00 0.00 H new ATOM 0 HD13 ILE A 25 42.493 9.747 -1.169 1.00 0.00 H new ATOM 396 N TYR A 26 41.461 4.690 1.015 1.00 0.00 N ATOM 397 CA TYR A 26 41.136 3.976 2.280 1.00 0.00 C ATOM 398 C TYR A 26 41.793 2.599 2.194 1.00 0.00 C ATOM 399 O TYR A 26 42.712 2.285 2.924 1.00 0.00 O ATOM 400 CB TYR A 26 39.616 3.846 2.409 1.00 0.00 C ATOM 401 CG TYR A 26 39.057 5.139 2.956 1.00 0.00 C ATOM 402 CD1 TYR A 26 39.345 6.348 2.313 1.00 0.00 C ATOM 403 CD2 TYR A 26 38.260 5.130 4.107 1.00 0.00 C ATOM 404 CE1 TYR A 26 38.834 7.549 2.818 1.00 0.00 C ATOM 405 CE2 TYR A 26 37.750 6.332 4.614 1.00 0.00 C ATOM 406 CZ TYR A 26 38.037 7.542 3.969 1.00 0.00 C ATOM 407 OH TYR A 26 37.536 8.727 4.467 1.00 0.00 O ATOM 0 H TYR A 26 40.660 4.965 0.446 1.00 0.00 H new ATOM 0 HA TYR A 26 41.502 4.514 3.154 1.00 0.00 H new ATOM 0 HB2 TYR A 26 39.173 3.625 1.438 1.00 0.00 H new ATOM 0 HB3 TYR A 26 39.364 3.017 3.070 1.00 0.00 H new ATOM 0 HD1 TYR A 26 39.962 6.354 1.427 1.00 0.00 H new ATOM 0 HD2 TYR A 26 38.039 4.197 4.604 1.00 0.00 H new ATOM 0 HE1 TYR A 26 39.055 8.481 2.320 1.00 0.00 H new ATOM 0 HE2 TYR A 26 37.136 6.326 5.502 1.00 0.00 H new ATOM 0 HH TYR A 26 37.003 8.545 5.269 1.00 0.00 H new ATOM 417 N PHE A 27 41.348 1.809 1.256 1.00 0.00 N ATOM 418 CA PHE A 27 41.942 0.460 1.016 1.00 0.00 C ATOM 419 C PHE A 27 43.451 0.533 1.233 1.00 0.00 C ATOM 420 O PHE A 27 44.093 -0.425 1.615 1.00 0.00 O ATOM 421 CB PHE A 27 41.679 0.084 -0.443 1.00 0.00 C ATOM 422 CG PHE A 27 40.608 -0.977 -0.507 1.00 0.00 C ATOM 423 CD1 PHE A 27 39.374 -0.759 0.116 1.00 0.00 C ATOM 424 CD2 PHE A 27 40.846 -2.175 -1.190 1.00 0.00 C ATOM 425 CE1 PHE A 27 38.377 -1.739 0.055 1.00 0.00 C ATOM 426 CE2 PHE A 27 39.849 -3.155 -1.251 1.00 0.00 C ATOM 427 CZ PHE A 27 38.614 -2.937 -0.628 1.00 0.00 C ATOM 0 H PHE A 27 40.579 2.047 0.630 1.00 0.00 H new ATOM 0 HA PHE A 27 41.506 -0.274 1.694 1.00 0.00 H new ATOM 0 HB2 PHE A 27 41.367 0.964 -1.005 1.00 0.00 H new ATOM 0 HB3 PHE A 27 42.596 -0.282 -0.906 1.00 0.00 H new ATOM 0 HD1 PHE A 27 39.191 0.165 0.644 1.00 0.00 H new ATOM 0 HD2 PHE A 27 41.799 -2.343 -1.670 1.00 0.00 H new ATOM 0 HE1 PHE A 27 37.424 -1.571 0.535 1.00 0.00 H new ATOM 0 HE2 PHE A 27 40.032 -4.079 -1.779 1.00 0.00 H new ATOM 0 HZ PHE A 27 37.845 -3.693 -0.675 1.00 0.00 H new ATOM 437 N ALA A 28 44.012 1.667 0.947 1.00 0.00 N ATOM 438 CA ALA A 28 45.482 1.853 1.076 1.00 0.00 C ATOM 439 C ALA A 28 45.931 1.994 2.537 1.00 0.00 C ATOM 440 O ALA A 28 46.849 1.327 2.973 1.00 0.00 O ATOM 441 CB ALA A 28 45.865 3.134 0.337 1.00 0.00 C ATOM 0 H ALA A 28 43.506 2.491 0.623 1.00 0.00 H new ATOM 0 HA ALA A 28 45.969 0.972 0.659 1.00 0.00 H new ATOM 0 HB1 ALA A 28 46.940 3.293 0.417 1.00 0.00 H new ATOM 0 HB2 ALA A 28 45.589 3.044 -0.714 1.00 0.00 H new ATOM 0 HB3 ALA A 28 45.339 3.980 0.779 1.00 0.00 H new ATOM 447 N ALA A 29 45.355 2.906 3.275 1.00 0.00 N ATOM 448 CA ALA A 29 45.825 3.132 4.666 1.00 0.00 C ATOM 449 C ALA A 29 45.074 2.300 5.711 1.00 0.00 C ATOM 450 O ALA A 29 45.500 1.229 6.093 1.00 0.00 O ATOM 451 CB ALA A 29 45.659 4.614 5.003 1.00 0.00 C ATOM 0 H ALA A 29 44.583 3.500 2.973 1.00 0.00 H new ATOM 0 HA ALA A 29 46.868 2.819 4.705 1.00 0.00 H new ATOM 0 HB1 ALA A 29 46.000 4.796 6.022 1.00 0.00 H new ATOM 0 HB2 ALA A 29 46.250 5.213 4.310 1.00 0.00 H new ATOM 0 HB3 ALA A 29 44.608 4.891 4.917 1.00 0.00 H new ATOM 457 N LEU A 30 44.001 2.830 6.228 1.00 0.00 N ATOM 458 CA LEU A 30 43.262 2.121 7.320 1.00 0.00 C ATOM 459 C LEU A 30 41.937 1.525 6.848 1.00 0.00 C ATOM 460 O LEU A 30 40.977 1.484 7.591 1.00 0.00 O ATOM 461 CB LEU A 30 42.985 3.106 8.457 1.00 0.00 C ATOM 462 CG LEU A 30 42.043 4.206 7.965 1.00 0.00 C ATOM 463 CD1 LEU A 30 40.759 4.188 8.795 1.00 0.00 C ATOM 464 CD2 LEU A 30 42.726 5.567 8.118 1.00 0.00 C ATOM 0 H LEU A 30 43.600 3.724 5.944 1.00 0.00 H new ATOM 0 HA LEU A 30 43.891 1.296 7.655 1.00 0.00 H new ATOM 0 HB2 LEU A 30 42.540 2.584 9.304 1.00 0.00 H new ATOM 0 HB3 LEU A 30 43.919 3.544 8.808 1.00 0.00 H new ATOM 0 HG LEU A 30 41.801 4.034 6.916 1.00 0.00 H new ATOM 0 HD11 LEU A 30 40.088 4.972 8.444 1.00 0.00 H new ATOM 0 HD12 LEU A 30 40.271 3.219 8.690 1.00 0.00 H new ATOM 0 HD13 LEU A 30 41.001 4.360 9.844 1.00 0.00 H new ATOM 0 HD21 LEU A 30 42.056 6.352 7.768 1.00 0.00 H new ATOM 0 HD22 LEU A 30 42.967 5.737 9.167 1.00 0.00 H new ATOM 0 HD23 LEU A 30 43.642 5.583 7.528 1.00 0.00 H new ATOM 476 N SER A 31 41.863 1.049 5.648 1.00 0.00 N ATOM 477 CA SER A 31 40.578 0.449 5.189 1.00 0.00 C ATOM 478 C SER A 31 40.349 -0.886 5.905 1.00 0.00 C ATOM 479 O SER A 31 39.280 -1.140 6.422 1.00 0.00 O ATOM 480 CB SER A 31 40.626 0.218 3.688 1.00 0.00 C ATOM 481 OG SER A 31 39.572 0.944 3.067 1.00 0.00 O ATOM 0 H SER A 31 42.622 1.045 4.966 1.00 0.00 H new ATOM 0 HA SER A 31 39.760 1.131 5.423 1.00 0.00 H new ATOM 0 HB2 SER A 31 41.588 0.539 3.290 1.00 0.00 H new ATOM 0 HB3 SER A 31 40.529 -0.845 3.469 1.00 0.00 H new ATOM 0 HG SER A 31 38.898 0.318 2.729 1.00 0.00 H new ATOM 487 N PRO A 32 41.371 -1.695 5.906 1.00 0.00 N ATOM 488 CA PRO A 32 41.424 -3.057 6.529 1.00 0.00 C ATOM 489 C PRO A 32 41.812 -2.956 8.006 1.00 0.00 C ATOM 490 O PRO A 32 42.200 -3.928 8.623 1.00 0.00 O ATOM 491 CB PRO A 32 42.487 -3.816 5.747 1.00 0.00 C ATOM 492 CG PRO A 32 43.405 -2.774 5.140 1.00 0.00 C ATOM 493 CD PRO A 32 42.704 -1.420 5.280 1.00 0.00 C ATOM 0 HA PRO A 32 40.457 -3.559 6.491 1.00 0.00 H new ATOM 0 HB2 PRO A 32 43.043 -4.488 6.401 1.00 0.00 H new ATOM 0 HB3 PRO A 32 42.032 -4.431 4.971 1.00 0.00 H new ATOM 0 HG2 PRO A 32 44.368 -2.764 5.651 1.00 0.00 H new ATOM 0 HG3 PRO A 32 43.603 -2.999 4.092 1.00 0.00 H new ATOM 0 HD2 PRO A 32 43.291 -0.741 5.899 1.00 0.00 H new ATOM 0 HD3 PRO A 32 42.585 -0.942 4.308 1.00 0.00 H new ATOM 501 N ALA A 33 41.706 -1.788 8.580 1.00 0.00 N ATOM 502 CA ALA A 33 42.062 -1.630 10.016 1.00 0.00 C ATOM 503 C ALA A 33 40.820 -1.883 10.875 1.00 0.00 C ATOM 504 O ALA A 33 40.808 -2.751 11.725 1.00 0.00 O ATOM 505 CB ALA A 33 42.578 -0.211 10.265 1.00 0.00 C ATOM 0 H ALA A 33 41.388 -0.938 8.115 1.00 0.00 H new ATOM 0 HA ALA A 33 42.841 -2.346 10.280 1.00 0.00 H new ATOM 0 HB1 ALA A 33 42.838 -0.098 11.317 1.00 0.00 H new ATOM 0 HB2 ALA A 33 43.461 -0.032 9.652 1.00 0.00 H new ATOM 0 HB3 ALA A 33 41.803 0.509 10.003 1.00 0.00 H new ATOM 511 N ILE A 34 39.772 -1.135 10.657 1.00 0.00 N ATOM 512 CA ILE A 34 38.533 -1.339 11.459 1.00 0.00 C ATOM 513 C ILE A 34 37.782 -2.564 10.922 1.00 0.00 C ATOM 514 O ILE A 34 37.419 -3.453 11.665 1.00 0.00 O ATOM 515 CB ILE A 34 37.650 -0.086 11.356 1.00 0.00 C ATOM 516 CG1 ILE A 34 38.130 0.955 12.373 1.00 0.00 C ATOM 517 CG2 ILE A 34 36.186 -0.439 11.650 1.00 0.00 C ATOM 518 CD1 ILE A 34 37.078 2.058 12.515 1.00 0.00 C ATOM 0 H ILE A 34 39.721 -0.393 9.959 1.00 0.00 H new ATOM 0 HA ILE A 34 38.788 -1.508 12.505 1.00 0.00 H new ATOM 0 HB ILE A 34 37.723 0.315 10.345 1.00 0.00 H new ATOM 0 HG12 ILE A 34 38.307 0.481 13.338 1.00 0.00 H new ATOM 0 HG13 ILE A 34 39.079 1.383 12.050 1.00 0.00 H new ATOM 0 HG21 ILE A 34 35.573 0.459 11.573 1.00 0.00 H new ATOM 0 HG22 ILE A 34 35.838 -1.179 10.929 1.00 0.00 H new ATOM 0 HG23 ILE A 34 36.106 -0.848 12.657 1.00 0.00 H new ATOM 0 HD11 ILE A 34 37.421 2.797 13.239 1.00 0.00 H new ATOM 0 HD12 ILE A 34 36.923 2.540 11.550 1.00 0.00 H new ATOM 0 HD13 ILE A 34 36.139 1.623 12.858 1.00 0.00 H new ATOM 530 N THR A 35 37.544 -2.617 9.639 1.00 0.00 N ATOM 531 CA THR A 35 36.813 -3.784 9.064 1.00 0.00 C ATOM 532 C THR A 35 37.690 -5.037 9.149 1.00 0.00 C ATOM 533 O THR A 35 37.258 -6.127 8.833 1.00 0.00 O ATOM 534 CB THR A 35 36.470 -3.507 7.599 1.00 0.00 C ATOM 535 OG1 THR A 35 37.651 -3.143 6.898 1.00 0.00 O ATOM 536 CG2 THR A 35 35.452 -2.369 7.514 1.00 0.00 C ATOM 0 H THR A 35 37.823 -1.904 8.965 1.00 0.00 H new ATOM 0 HA THR A 35 35.895 -3.943 9.630 1.00 0.00 H new ATOM 0 HB THR A 35 36.043 -4.404 7.151 1.00 0.00 H new ATOM 0 HG1 THR A 35 37.809 -2.181 7.000 1.00 0.00 H new ATOM 0 HG21 THR A 35 35.210 -2.174 6.469 1.00 0.00 H new ATOM 0 HG22 THR A 35 34.546 -2.651 8.050 1.00 0.00 H new ATOM 0 HG23 THR A 35 35.874 -1.469 7.962 1.00 0.00 H new ATOM 544 N PHE A 36 38.918 -4.889 9.569 1.00 0.00 N ATOM 545 CA PHE A 36 39.823 -6.070 9.672 1.00 0.00 C ATOM 546 C PHE A 36 39.058 -7.254 10.268 1.00 0.00 C ATOM 547 O PHE A 36 38.379 -7.127 11.267 1.00 0.00 O ATOM 548 CB PHE A 36 41.007 -5.722 10.575 1.00 0.00 C ATOM 549 CG PHE A 36 42.141 -6.687 10.321 1.00 0.00 C ATOM 550 CD1 PHE A 36 42.773 -6.713 9.071 1.00 0.00 C ATOM 551 CD2 PHE A 36 42.561 -7.554 11.336 1.00 0.00 C ATOM 552 CE1 PHE A 36 43.824 -7.607 8.838 1.00 0.00 C ATOM 553 CE2 PHE A 36 43.613 -8.447 11.102 1.00 0.00 C ATOM 554 CZ PHE A 36 44.244 -8.474 9.853 1.00 0.00 C ATOM 0 H PHE A 36 39.334 -4.000 9.846 1.00 0.00 H new ATOM 0 HA PHE A 36 40.185 -6.338 8.679 1.00 0.00 H new ATOM 0 HB2 PHE A 36 41.336 -4.701 10.383 1.00 0.00 H new ATOM 0 HB3 PHE A 36 40.705 -5.768 11.621 1.00 0.00 H new ATOM 0 HD1 PHE A 36 42.449 -6.044 8.288 1.00 0.00 H new ATOM 0 HD2 PHE A 36 42.074 -7.534 12.300 1.00 0.00 H new ATOM 0 HE1 PHE A 36 44.311 -7.628 7.874 1.00 0.00 H new ATOM 0 HE2 PHE A 36 43.938 -9.115 11.886 1.00 0.00 H new ATOM 0 HZ PHE A 36 45.055 -9.164 9.673 1.00 0.00 H new ATOM 564 N GLY A 37 39.163 -8.405 9.662 1.00 0.00 N ATOM 565 CA GLY A 37 38.441 -9.596 10.194 1.00 0.00 C ATOM 566 C GLY A 37 39.090 -10.045 11.504 1.00 0.00 C ATOM 567 O GLY A 37 39.943 -10.910 11.521 1.00 0.00 O ATOM 0 H GLY A 37 39.717 -8.572 8.822 1.00 0.00 H new ATOM 0 HA2 GLY A 37 37.391 -9.353 10.361 1.00 0.00 H new ATOM 0 HA3 GLY A 37 38.469 -10.406 9.466 1.00 0.00 H new ATOM 571 N GLY A 38 38.694 -9.463 12.603 1.00 0.00 N ATOM 572 CA GLY A 38 39.289 -9.855 13.912 1.00 0.00 C ATOM 573 C GLY A 38 38.183 -9.975 14.963 1.00 0.00 C ATOM 574 O GLY A 38 38.447 -10.111 16.141 1.00 0.00 O ATOM 0 H GLY A 38 37.984 -8.733 12.651 1.00 0.00 H new ATOM 0 HA2 GLY A 38 39.816 -10.804 13.814 1.00 0.00 H new ATOM 0 HA3 GLY A 38 40.024 -9.113 14.226 1.00 0.00 H new ATOM 578 N LEU A 39 36.946 -9.926 14.548 1.00 0.00 N ATOM 579 CA LEU A 39 35.832 -10.036 15.529 1.00 0.00 C ATOM 580 C LEU A 39 35.932 -11.372 16.268 1.00 0.00 C ATOM 581 O LEU A 39 36.891 -12.103 16.120 1.00 0.00 O ATOM 582 CB LEU A 39 34.492 -9.952 14.795 1.00 0.00 C ATOM 583 CG LEU A 39 34.571 -10.744 13.489 1.00 0.00 C ATOM 584 CD1 LEU A 39 33.456 -11.790 13.460 1.00 0.00 C ATOM 585 CD2 LEU A 39 34.402 -9.791 12.304 1.00 0.00 C ATOM 0 H LEU A 39 36.661 -9.815 13.575 1.00 0.00 H new ATOM 0 HA LEU A 39 35.900 -9.220 16.248 1.00 0.00 H new ATOM 0 HB2 LEU A 39 33.696 -10.349 15.425 1.00 0.00 H new ATOM 0 HB3 LEU A 39 34.245 -8.911 14.586 1.00 0.00 H new ATOM 0 HG LEU A 39 35.539 -11.240 13.423 1.00 0.00 H new ATOM 0 HD11 LEU A 39 33.511 -12.355 12.530 1.00 0.00 H new ATOM 0 HD12 LEU A 39 33.572 -12.469 14.305 1.00 0.00 H new ATOM 0 HD13 LEU A 39 32.488 -11.292 13.525 1.00 0.00 H new ATOM 0 HD21 LEU A 39 34.458 -10.355 11.373 1.00 0.00 H new ATOM 0 HD22 LEU A 39 33.433 -9.296 12.371 1.00 0.00 H new ATOM 0 HD23 LEU A 39 35.194 -9.042 12.323 1.00 0.00 H new ATOM 597 N LEU A 40 34.951 -11.696 17.065 1.00 0.00 N ATOM 598 CA LEU A 40 34.995 -12.986 17.813 1.00 0.00 C ATOM 599 C LEU A 40 34.024 -13.977 17.170 1.00 0.00 C ATOM 600 O LEU A 40 33.368 -14.745 17.846 1.00 0.00 O ATOM 601 CB LEU A 40 34.599 -12.772 19.285 1.00 0.00 C ATOM 602 CG LEU A 40 34.248 -11.302 19.544 1.00 0.00 C ATOM 603 CD1 LEU A 40 32.809 -11.033 19.101 1.00 0.00 C ATOM 604 CD2 LEU A 40 34.383 -11.002 21.040 1.00 0.00 C ATOM 0 H LEU A 40 34.122 -11.125 17.231 1.00 0.00 H new ATOM 0 HA LEU A 40 36.011 -13.378 17.775 1.00 0.00 H new ATOM 0 HB2 LEU A 40 33.746 -13.404 19.533 1.00 0.00 H new ATOM 0 HB3 LEU A 40 35.420 -13.075 19.935 1.00 0.00 H new ATOM 0 HG LEU A 40 34.927 -10.663 18.980 1.00 0.00 H new ATOM 0 HD11 LEU A 40 32.561 -9.988 19.286 1.00 0.00 H new ATOM 0 HD12 LEU A 40 32.710 -11.247 18.037 1.00 0.00 H new ATOM 0 HD13 LEU A 40 32.129 -11.672 19.664 1.00 0.00 H new ATOM 0 HD21 LEU A 40 34.134 -9.957 21.226 1.00 0.00 H new ATOM 0 HD22 LEU A 40 33.704 -11.643 21.602 1.00 0.00 H new ATOM 0 HD23 LEU A 40 35.408 -11.192 21.358 1.00 0.00 H new ATOM 616 N GLY A 41 33.925 -13.968 15.869 1.00 0.00 N ATOM 617 CA GLY A 41 32.995 -14.913 15.186 1.00 0.00 C ATOM 618 C GLY A 41 33.760 -15.709 14.125 1.00 0.00 C ATOM 619 O GLY A 41 33.186 -16.474 13.375 1.00 0.00 O ATOM 0 H GLY A 41 34.447 -13.348 15.249 1.00 0.00 H new ATOM 0 HA2 GLY A 41 32.550 -15.592 15.914 1.00 0.00 H new ATOM 0 HA3 GLY A 41 32.177 -14.362 14.722 1.00 0.00 H new ATOM 623 N GLU A 42 35.051 -15.536 14.056 1.00 0.00 N ATOM 624 CA GLU A 42 35.851 -16.282 13.045 1.00 0.00 C ATOM 625 C GLU A 42 36.100 -17.707 13.545 1.00 0.00 C ATOM 626 O GLU A 42 36.026 -18.660 12.795 1.00 0.00 O ATOM 627 CB GLU A 42 37.189 -15.571 12.831 1.00 0.00 C ATOM 628 CG GLU A 42 37.356 -15.227 11.350 1.00 0.00 C ATOM 629 CD GLU A 42 38.402 -16.152 10.727 1.00 0.00 C ATOM 630 OE1 GLU A 42 39.526 -16.148 11.202 1.00 0.00 O ATOM 631 OE2 GLU A 42 38.063 -16.848 9.784 1.00 0.00 O ATOM 0 H GLU A 42 35.587 -14.910 14.657 1.00 0.00 H new ATOM 0 HA GLU A 42 35.306 -16.320 12.102 1.00 0.00 H new ATOM 0 HB2 GLU A 42 37.230 -14.663 13.433 1.00 0.00 H new ATOM 0 HB3 GLU A 42 38.008 -16.209 13.161 1.00 0.00 H new ATOM 0 HG2 GLU A 42 36.404 -15.335 10.831 1.00 0.00 H new ATOM 0 HG3 GLU A 42 37.663 -14.187 11.240 1.00 0.00 H new ATOM 638 N LYS A 43 36.393 -17.859 14.808 1.00 0.00 N ATOM 639 CA LYS A 43 36.645 -19.223 15.357 1.00 0.00 C ATOM 640 C LYS A 43 35.937 -19.367 16.706 1.00 0.00 C ATOM 641 O LYS A 43 36.477 -18.889 17.690 1.00 0.00 O ATOM 642 CB LYS A 43 38.150 -19.428 15.549 1.00 0.00 C ATOM 643 CG LYS A 43 38.726 -18.254 16.343 1.00 0.00 C ATOM 644 CD LYS A 43 39.085 -18.721 17.754 1.00 0.00 C ATOM 645 CE LYS A 43 40.604 -18.833 17.882 1.00 0.00 C ATOM 646 NZ LYS A 43 41.196 -17.468 17.965 1.00 0.00 N ATOM 647 OXT LYS A 43 34.867 -19.953 16.732 1.00 0.00 O ATOM 0 H LYS A 43 36.469 -17.098 15.483 1.00 0.00 H new ATOM 0 HA LYS A 43 36.262 -19.970 14.662 1.00 0.00 H new ATOM 0 HB2 LYS A 43 38.336 -20.364 16.076 1.00 0.00 H new ATOM 0 HB3 LYS A 43 38.644 -19.504 14.580 1.00 0.00 H new ATOM 0 HG2 LYS A 43 39.611 -17.861 15.842 1.00 0.00 H new ATOM 0 HG3 LYS A 43 38.000 -17.442 16.391 1.00 0.00 H new ATOM 0 HD2 LYS A 43 38.698 -18.017 18.491 1.00 0.00 H new ATOM 0 HD3 LYS A 43 38.620 -19.685 17.959 1.00 0.00 H new ATOM 0 HE2 LYS A 43 40.864 -19.409 18.771 1.00 0.00 H new ATOM 0 HE3 LYS A 43 41.014 -19.368 17.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 42.147 -17.527 18.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 41.261 -17.059 17.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 40.594 -16.864 18.560 1.00 0.00 H new TER 661 LYS A 43