USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 371 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+ -129:sc= -0.465 (180deg=-0.677) 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 59:sc= 0.0433 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-1.2) 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= -2.3 K(o=-2.3,f=-6.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 28.210 32.299 12.685 1.00 0.00 N ATOM 2 CA ARG A 1 28.340 31.757 11.301 1.00 0.00 C ATOM 3 C ARG A 1 27.208 30.767 11.028 1.00 0.00 C ATOM 4 O ARG A 1 27.418 29.712 10.426 1.00 0.00 O ATOM 5 CB ARG A 1 29.698 31.065 11.161 1.00 0.00 C ATOM 6 CG ARG A 1 30.819 32.091 11.347 1.00 0.00 C ATOM 7 CD ARG A 1 32.174 31.403 11.175 1.00 0.00 C ATOM 8 NE ARG A 1 32.367 31.005 9.778 1.00 0.00 N ATOM 9 CZ ARG A 1 33.555 30.643 9.269 1.00 0.00 C ATOM 10 NH1 ARG A 1 34.648 30.618 9.994 1.00 0.00 N ATOM 11 NH2 ARG A 1 33.623 30.303 8.010 1.00 0.00 N ATOM 0 H1 ARG A 1 28.250 33.338 12.656 1.00 0.00 H new ATOM 0 H2 ARG A 1 27.301 31.999 13.091 1.00 0.00 H new ATOM 0 H3 ARG A 1 28.988 31.938 13.274 1.00 0.00 H new ATOM 0 HA ARG A 1 28.274 32.569 10.576 1.00 0.00 H new ATOM 0 HB2 ARG A 1 29.791 30.271 11.902 1.00 0.00 H new ATOM 0 HB3 ARG A 1 29.779 30.596 10.180 1.00 0.00 H new ATOM 0 HG2 ARG A 1 30.713 32.897 10.620 1.00 0.00 H new ATOM 0 HG3 ARG A 1 30.752 32.543 12.336 1.00 0.00 H new ATOM 0 HD2 ARG A 1 32.974 32.077 11.482 1.00 0.00 H new ATOM 0 HD3 ARG A 1 32.230 30.527 11.821 1.00 0.00 H new ATOM 0 HE ARG A 1 31.556 31.003 9.160 1.00 0.00 H new ATOM 0 HH11 ARG A 1 34.612 30.879 10.979 1.00 0.00 H new ATOM 0 HH12 ARG A 1 35.533 30.337 9.572 1.00 0.00 H new ATOM 0 HH21 ARG A 1 32.783 30.316 7.432 1.00 0.00 H new ATOM 0 HH22 ARG A 1 34.517 30.025 7.604 1.00 0.00 H new ATOM 25 N SER A 2 26.005 31.109 11.479 1.00 0.00 N ATOM 26 CA SER A 2 24.843 30.247 11.273 1.00 0.00 C ATOM 27 C SER A 2 24.591 29.955 9.791 1.00 0.00 C ATOM 28 O SER A 2 23.980 28.941 9.457 1.00 0.00 O ATOM 29 CB SER A 2 23.601 30.906 11.874 1.00 0.00 C ATOM 30 OG SER A 2 23.841 31.192 13.245 1.00 0.00 O ATOM 0 H SER A 2 25.808 31.972 11.987 1.00 0.00 H new ATOM 0 HA SER A 2 25.051 29.299 11.769 1.00 0.00 H new ATOM 0 HB2 SER A 2 23.364 31.823 11.335 1.00 0.00 H new ATOM 0 HB3 SER A 2 22.740 30.246 11.773 1.00 0.00 H new ATOM 0 HG SER A 2 23.048 31.616 13.634 1.00 0.00 H new ATOM 36 N LEU A 3 25.024 30.851 8.907 1.00 0.00 N ATOM 37 CA LEU A 3 24.804 30.675 7.472 1.00 0.00 C ATOM 38 C LEU A 3 25.394 29.360 6.949 1.00 0.00 C ATOM 39 O LEU A 3 24.944 28.847 5.924 1.00 0.00 O ATOM 40 CB LEU A 3 25.423 31.854 6.701 1.00 0.00 C ATOM 41 CG LEU A 3 24.481 33.070 6.640 1.00 0.00 C ATOM 42 CD1 LEU A 3 23.245 32.743 5.797 1.00 0.00 C ATOM 43 CD2 LEU A 3 24.042 33.503 8.045 1.00 0.00 C ATOM 0 H LEU A 3 25.527 31.703 9.157 1.00 0.00 H new ATOM 0 HA LEU A 3 23.726 30.642 7.312 1.00 0.00 H new ATOM 0 HB2 LEU A 3 26.359 32.146 7.177 1.00 0.00 H new ATOM 0 HB3 LEU A 3 25.667 31.535 5.688 1.00 0.00 H new ATOM 0 HG LEU A 3 25.029 33.892 6.179 1.00 0.00 H new ATOM 0 HD11 LEU A 3 22.588 33.612 5.763 1.00 0.00 H new ATOM 0 HD12 LEU A 3 23.554 32.481 4.785 1.00 0.00 H new ATOM 0 HD13 LEU A 3 22.713 31.903 6.243 1.00 0.00 H new ATOM 0 HD21 LEU A 3 23.378 34.364 7.969 1.00 0.00 H new ATOM 0 HD22 LEU A 3 23.517 32.681 8.532 1.00 0.00 H new ATOM 0 HD23 LEU A 3 24.919 33.772 8.633 1.00 0.00 H new ATOM 55 N LEU A 4 26.416 28.834 7.621 1.00 0.00 N ATOM 56 CA LEU A 4 27.051 27.591 7.182 1.00 0.00 C ATOM 57 C LEU A 4 26.054 26.428 7.102 1.00 0.00 C ATOM 58 O LEU A 4 26.234 25.504 6.308 1.00 0.00 O ATOM 59 CB LEU A 4 28.180 27.230 8.151 1.00 0.00 C ATOM 60 CG LEU A 4 28.965 26.033 7.612 1.00 0.00 C ATOM 61 CD1 LEU A 4 29.768 26.461 6.381 1.00 0.00 C ATOM 62 CD2 LEU A 4 29.924 25.527 8.692 1.00 0.00 C ATOM 0 H LEU A 4 26.820 29.243 8.463 1.00 0.00 H new ATOM 0 HA LEU A 4 27.445 27.755 6.179 1.00 0.00 H new ATOM 0 HB2 LEU A 4 28.845 28.083 8.282 1.00 0.00 H new ATOM 0 HB3 LEU A 4 27.768 26.994 9.132 1.00 0.00 H new ATOM 0 HG LEU A 4 28.272 25.238 7.336 1.00 0.00 H new ATOM 0 HD11 LEU A 4 30.327 25.608 5.997 1.00 0.00 H new ATOM 0 HD12 LEU A 4 29.088 26.825 5.611 1.00 0.00 H new ATOM 0 HD13 LEU A 4 30.462 27.255 6.657 1.00 0.00 H new ATOM 0 HD21 LEU A 4 30.485 24.674 8.310 1.00 0.00 H new ATOM 0 HD22 LEU A 4 30.616 26.323 8.966 1.00 0.00 H new ATOM 0 HD23 LEU A 4 29.355 25.223 9.571 1.00 0.00 H new ATOM 74 N GLU A 5 25.004 26.481 7.917 1.00 0.00 N ATOM 75 CA GLU A 5 24.006 25.410 7.955 1.00 0.00 C ATOM 76 C GLU A 5 22.889 25.586 6.918 1.00 0.00 C ATOM 77 O GLU A 5 22.131 24.649 6.664 1.00 0.00 O ATOM 78 CB GLU A 5 23.382 25.343 9.351 1.00 0.00 C ATOM 79 CG GLU A 5 24.464 24.995 10.380 1.00 0.00 C ATOM 80 CD GLU A 5 23.877 24.828 11.787 1.00 0.00 C ATOM 81 OE1 GLU A 5 22.720 25.161 11.995 1.00 0.00 O ATOM 82 OE2 GLU A 5 24.607 24.362 12.647 1.00 0.00 O ATOM 0 H GLU A 5 24.820 27.251 8.560 1.00 0.00 H new ATOM 0 HA GLU A 5 24.530 24.485 7.713 1.00 0.00 H new ATOM 0 HB2 GLU A 5 22.922 26.299 9.601 1.00 0.00 H new ATOM 0 HB3 GLU A 5 22.591 24.593 9.372 1.00 0.00 H new ATOM 0 HG2 GLU A 5 24.965 24.074 10.083 1.00 0.00 H new ATOM 0 HG3 GLU A 5 25.220 25.780 10.392 1.00 0.00 H new ATOM 89 N GLY A 6 22.779 26.770 6.317 1.00 0.00 N ATOM 90 CA GLY A 6 21.691 27.049 5.383 1.00 0.00 C ATOM 91 C GLY A 6 22.055 26.800 3.914 1.00 0.00 C ATOM 92 O GLY A 6 21.249 27.102 3.032 1.00 0.00 O ATOM 0 H GLY A 6 23.425 27.546 6.459 1.00 0.00 H new ATOM 0 HA2 GLY A 6 20.833 26.430 5.645 1.00 0.00 H new ATOM 0 HA3 GLY A 6 21.382 28.088 5.500 1.00 0.00 H new ATOM 96 N GLU A 7 23.244 26.258 3.636 1.00 0.00 N ATOM 97 CA GLU A 7 23.641 25.994 2.256 1.00 0.00 C ATOM 98 C GLU A 7 23.144 24.616 1.827 1.00 0.00 C ATOM 99 O GLU A 7 23.060 23.697 2.642 1.00 0.00 O ATOM 100 CB GLU A 7 25.165 26.060 2.128 1.00 0.00 C ATOM 101 CG GLU A 7 25.564 25.989 0.648 1.00 0.00 C ATOM 102 CD GLU A 7 27.087 25.972 0.466 1.00 0.00 C ATOM 103 OE1 GLU A 7 27.810 25.985 1.453 1.00 0.00 O ATOM 104 OE2 GLU A 7 27.513 25.946 -0.677 1.00 0.00 O ATOM 0 H GLU A 7 23.937 25.998 4.338 1.00 0.00 H new ATOM 0 HA GLU A 7 23.197 26.751 1.609 1.00 0.00 H new ATOM 0 HB2 GLU A 7 25.537 26.984 2.571 1.00 0.00 H new ATOM 0 HB3 GLU A 7 25.622 25.237 2.677 1.00 0.00 H new ATOM 0 HG2 GLU A 7 25.135 25.093 0.199 1.00 0.00 H new ATOM 0 HG3 GLU A 7 25.145 26.844 0.118 1.00 0.00 H new ATOM 111 N ILE A 8 22.814 24.479 0.548 1.00 0.00 N ATOM 112 CA ILE A 8 22.255 23.228 0.046 1.00 0.00 C ATOM 113 C ILE A 8 23.363 22.193 -0.192 1.00 0.00 C ATOM 114 O ILE A 8 24.462 22.572 -0.600 1.00 0.00 O ATOM 115 CB ILE A 8 21.487 23.482 -1.256 1.00 0.00 C ATOM 116 CG1 ILE A 8 22.432 24.040 -2.340 1.00 0.00 C ATOM 117 CG2 ILE A 8 20.359 24.482 -0.978 1.00 0.00 C ATOM 118 CD1 ILE A 8 22.993 22.906 -3.208 1.00 0.00 C ATOM 0 H ILE A 8 22.922 25.210 -0.155 1.00 0.00 H new ATOM 0 HA ILE A 8 21.570 22.832 0.796 1.00 0.00 H new ATOM 0 HB ILE A 8 21.069 22.543 -1.619 1.00 0.00 H new ATOM 0 HG12 ILE A 8 21.894 24.752 -2.966 1.00 0.00 H new ATOM 0 HG13 ILE A 8 23.251 24.584 -1.870 1.00 0.00 H new ATOM 0 HG21 ILE A 8 19.805 24.671 -1.898 1.00 0.00 H new ATOM 0 HG22 ILE A 8 19.685 24.071 -0.226 1.00 0.00 H new ATOM 0 HG23 ILE A 8 20.784 25.417 -0.612 1.00 0.00 H new ATOM 0 HD11 ILE A 8 23.657 23.322 -3.966 1.00 0.00 H new ATOM 0 HD12 ILE A 8 23.550 22.209 -2.581 1.00 0.00 H new ATOM 0 HD13 ILE A 8 22.172 22.380 -3.695 1.00 0.00 H new ATOM 130 N PRO A 9 23.137 20.921 0.076 1.00 0.00 N ATOM 131 CA PRO A 9 24.149 19.866 -0.243 1.00 0.00 C ATOM 132 C PRO A 9 24.343 19.716 -1.750 1.00 0.00 C ATOM 133 O PRO A 9 23.401 19.896 -2.521 1.00 0.00 O ATOM 134 CB PRO A 9 23.578 18.584 0.366 1.00 0.00 C ATOM 135 CG PRO A 9 22.110 18.813 0.461 1.00 0.00 C ATOM 136 CD PRO A 9 21.927 20.316 0.671 1.00 0.00 C ATOM 0 HA PRO A 9 25.132 20.112 0.158 1.00 0.00 H new ATOM 0 HB2 PRO A 9 23.801 17.719 -0.258 1.00 0.00 H new ATOM 0 HB3 PRO A 9 24.010 18.389 1.348 1.00 0.00 H new ATOM 0 HG2 PRO A 9 21.605 18.482 -0.446 1.00 0.00 H new ATOM 0 HG3 PRO A 9 21.681 18.249 1.289 1.00 0.00 H new ATOM 0 HD2 PRO A 9 21.021 20.678 0.184 1.00 0.00 H new ATOM 0 HD3 PRO A 9 21.840 20.561 1.729 1.00 0.00 H new ATOM 144 N PHE A 10 25.561 19.383 -2.169 1.00 0.00 N ATOM 145 CA PHE A 10 25.841 19.189 -3.590 1.00 0.00 C ATOM 146 C PHE A 10 24.902 18.128 -4.177 1.00 0.00 C ATOM 147 O PHE A 10 24.562 17.173 -3.475 1.00 0.00 O ATOM 148 CB PHE A 10 27.295 18.752 -3.776 1.00 0.00 C ATOM 149 CG PHE A 10 28.292 19.756 -3.246 1.00 0.00 C ATOM 150 CD1 PHE A 10 28.465 20.981 -3.902 1.00 0.00 C ATOM 151 CD2 PHE A 10 29.038 19.464 -2.099 1.00 0.00 C ATOM 152 CE1 PHE A 10 29.386 21.913 -3.411 1.00 0.00 C ATOM 153 CE2 PHE A 10 29.960 20.396 -1.608 1.00 0.00 C ATOM 154 CZ PHE A 10 30.134 21.622 -2.264 1.00 0.00 C ATOM 0 H PHE A 10 26.362 19.243 -1.553 1.00 0.00 H new ATOM 0 HA PHE A 10 25.677 20.132 -4.112 1.00 0.00 H new ATOM 0 HB2 PHE A 10 27.448 17.798 -3.272 1.00 0.00 H new ATOM 0 HB3 PHE A 10 27.485 18.587 -4.837 1.00 0.00 H new ATOM 0 HD1 PHE A 10 27.888 21.206 -4.787 1.00 0.00 H new ATOM 0 HD2 PHE A 10 28.903 18.520 -1.592 1.00 0.00 H new ATOM 0 HE1 PHE A 10 29.520 22.858 -3.917 1.00 0.00 H new ATOM 0 HE2 PHE A 10 30.537 20.170 -0.724 1.00 0.00 H new ATOM 0 HZ PHE A 10 30.845 22.342 -1.885 1.00 0.00 H new ATOM 164 N PRO A 11 24.480 18.251 -5.421 1.00 0.00 N ATOM 165 CA PRO A 11 23.478 17.294 -5.993 1.00 0.00 C ATOM 166 C PRO A 11 23.876 15.812 -5.912 1.00 0.00 C ATOM 167 O PRO A 11 22.987 14.970 -5.767 1.00 0.00 O ATOM 168 CB PRO A 11 23.336 17.720 -7.459 1.00 0.00 C ATOM 169 CG PRO A 11 23.834 19.122 -7.526 1.00 0.00 C ATOM 170 CD PRO A 11 24.875 19.264 -6.419 1.00 0.00 C ATOM 0 HA PRO A 11 22.555 17.347 -5.416 1.00 0.00 H new ATOM 0 HB2 PRO A 11 23.915 17.068 -8.113 1.00 0.00 H new ATOM 0 HB3 PRO A 11 22.298 17.658 -7.785 1.00 0.00 H new ATOM 0 HG2 PRO A 11 24.273 19.332 -8.501 1.00 0.00 H new ATOM 0 HG3 PRO A 11 23.018 19.831 -7.385 1.00 0.00 H new ATOM 0 HD2 PRO A 11 25.882 19.083 -6.794 1.00 0.00 H new ATOM 0 HD3 PRO A 11 24.869 20.267 -5.993 1.00 0.00 H new ATOM 178 N PRO A 12 25.141 15.455 -6.002 1.00 0.00 N ATOM 179 CA PRO A 12 25.572 14.056 -5.684 1.00 0.00 C ATOM 180 C PRO A 12 25.181 13.646 -4.267 1.00 0.00 C ATOM 181 O PRO A 12 25.252 14.455 -3.341 1.00 0.00 O ATOM 182 CB PRO A 12 27.093 14.097 -5.828 1.00 0.00 C ATOM 183 CG PRO A 12 27.356 15.189 -6.804 1.00 0.00 C ATOM 184 CD PRO A 12 26.266 16.230 -6.566 1.00 0.00 C ATOM 0 HA PRO A 12 25.096 13.327 -6.340 1.00 0.00 H new ATOM 0 HB2 PRO A 12 27.575 14.298 -4.871 1.00 0.00 H new ATOM 0 HB3 PRO A 12 27.482 13.144 -6.187 1.00 0.00 H new ATOM 0 HG2 PRO A 12 28.346 15.618 -6.653 1.00 0.00 H new ATOM 0 HG3 PRO A 12 27.323 14.815 -7.827 1.00 0.00 H new ATOM 0 HD2 PRO A 12 26.600 17.006 -5.877 1.00 0.00 H new ATOM 0 HD3 PRO A 12 25.981 16.728 -7.493 1.00 0.00 H new ATOM 192 N THR A 13 24.762 12.392 -4.096 1.00 0.00 N ATOM 193 CA THR A 13 24.449 11.870 -2.765 1.00 0.00 C ATOM 194 C THR A 13 25.188 10.546 -2.496 1.00 0.00 C ATOM 195 O THR A 13 26.339 10.552 -2.041 1.00 0.00 O ATOM 196 CB THR A 13 22.925 11.739 -2.612 1.00 0.00 C ATOM 197 OG1 THR A 13 22.319 13.007 -2.824 1.00 0.00 O ATOM 198 CG2 THR A 13 22.593 11.243 -1.204 1.00 0.00 C ATOM 0 H THR A 13 24.632 11.723 -4.855 1.00 0.00 H new ATOM 0 HA THR A 13 24.803 12.570 -2.009 1.00 0.00 H new ATOM 0 HB THR A 13 22.546 11.027 -3.345 1.00 0.00 H new ATOM 0 HG1 THR A 13 21.347 12.925 -2.728 1.00 0.00 H new ATOM 0 HG21 THR A 13 21.512 11.150 -1.096 1.00 0.00 H new ATOM 0 HG22 THR A 13 23.059 10.271 -1.041 1.00 0.00 H new ATOM 0 HG23 THR A 13 22.971 11.954 -0.469 1.00 0.00 H new ATOM 206 N SER A 14 24.547 9.404 -2.770 1.00 0.00 N ATOM 207 CA SER A 14 25.143 8.117 -2.437 1.00 0.00 C ATOM 208 C SER A 14 26.487 7.934 -3.130 1.00 0.00 C ATOM 209 O SER A 14 27.404 7.340 -2.557 1.00 0.00 O ATOM 210 CB SER A 14 24.199 6.986 -2.848 1.00 0.00 C ATOM 211 OG SER A 14 22.931 7.191 -2.241 1.00 0.00 O ATOM 0 H SER A 14 23.630 9.350 -3.214 1.00 0.00 H new ATOM 0 HA SER A 14 25.306 8.090 -1.360 1.00 0.00 H new ATOM 0 HB2 SER A 14 24.096 6.959 -3.933 1.00 0.00 H new ATOM 0 HB3 SER A 14 24.610 6.024 -2.542 1.00 0.00 H new ATOM 0 HG SER A 14 22.322 6.469 -2.503 1.00 0.00 H new ATOM 217 N ILE A 15 26.618 8.452 -4.354 1.00 0.00 N ATOM 218 CA ILE A 15 27.888 8.312 -5.062 1.00 0.00 C ATOM 219 C ILE A 15 29.027 8.968 -4.278 1.00 0.00 C ATOM 220 O ILE A 15 30.159 8.479 -4.302 1.00 0.00 O ATOM 221 CB ILE A 15 27.800 8.881 -6.485 1.00 0.00 C ATOM 222 CG1 ILE A 15 27.596 10.400 -6.456 1.00 0.00 C ATOM 223 CG2 ILE A 15 26.632 8.227 -7.229 1.00 0.00 C ATOM 224 CD1 ILE A 15 27.689 10.956 -7.882 1.00 0.00 C ATOM 0 H ILE A 15 25.888 8.954 -4.859 1.00 0.00 H new ATOM 0 HA ILE A 15 28.105 7.247 -5.145 1.00 0.00 H new ATOM 0 HB ILE A 15 28.737 8.665 -6.999 1.00 0.00 H new ATOM 0 HG12 ILE A 15 26.624 10.639 -6.024 1.00 0.00 H new ATOM 0 HG13 ILE A 15 28.350 10.867 -5.822 1.00 0.00 H new ATOM 0 HG21 ILE A 15 26.571 8.632 -8.239 1.00 0.00 H new ATOM 0 HG22 ILE A 15 26.790 7.150 -7.279 1.00 0.00 H new ATOM 0 HG23 ILE A 15 25.702 8.433 -6.699 1.00 0.00 H new ATOM 0 HD11 ILE A 15 27.544 12.036 -7.862 1.00 0.00 H new ATOM 0 HD12 ILE A 15 28.671 10.730 -8.298 1.00 0.00 H new ATOM 0 HD13 ILE A 15 26.918 10.498 -8.502 1.00 0.00 H new ATOM 236 N LEU A 16 28.728 10.049 -3.549 1.00 0.00 N ATOM 237 CA LEU A 16 29.737 10.641 -2.675 1.00 0.00 C ATOM 238 C LEU A 16 30.192 9.643 -1.615 1.00 0.00 C ATOM 239 O LEU A 16 31.378 9.582 -1.276 1.00 0.00 O ATOM 240 CB LEU A 16 29.177 11.884 -1.980 1.00 0.00 C ATOM 241 CG LEU A 16 28.747 12.922 -3.019 1.00 0.00 C ATOM 242 CD1 LEU A 16 28.099 14.111 -2.307 1.00 0.00 C ATOM 243 CD2 LEU A 16 29.971 13.412 -3.799 1.00 0.00 C ATOM 0 H LEU A 16 27.822 10.518 -3.547 1.00 0.00 H new ATOM 0 HA LEU A 16 30.590 10.919 -3.294 1.00 0.00 H new ATOM 0 HB2 LEU A 16 28.326 11.609 -1.357 1.00 0.00 H new ATOM 0 HB3 LEU A 16 29.931 12.311 -1.319 1.00 0.00 H new ATOM 0 HG LEU A 16 28.035 12.468 -3.708 1.00 0.00 H new ATOM 0 HD11 LEU A 16 27.791 14.853 -3.044 1.00 0.00 H new ATOM 0 HD12 LEU A 16 27.227 13.770 -1.749 1.00 0.00 H new ATOM 0 HD13 LEU A 16 28.817 14.559 -1.620 1.00 0.00 H new ATOM 0 HD21 LEU A 16 29.660 14.151 -4.538 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.684 13.865 -3.110 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.441 12.569 -4.305 1.00 0.00 H new ATOM 255 N LEU A 17 29.257 8.826 -1.120 1.00 0.00 N ATOM 256 CA LEU A 17 29.638 7.773 -0.178 1.00 0.00 C ATOM 257 C LEU A 17 30.629 6.803 -0.817 1.00 0.00 C ATOM 258 O LEU A 17 31.534 6.299 -0.149 1.00 0.00 O ATOM 259 CB LEU A 17 28.408 7.005 0.316 1.00 0.00 C ATOM 260 CG LEU A 17 27.391 7.979 0.921 1.00 0.00 C ATOM 261 CD1 LEU A 17 26.133 7.210 1.325 1.00 0.00 C ATOM 262 CD2 LEU A 17 27.989 8.648 2.162 1.00 0.00 C ATOM 0 H LEU A 17 28.263 8.870 -1.347 1.00 0.00 H new ATOM 0 HA LEU A 17 30.116 8.254 0.675 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.954 6.459 -0.511 1.00 0.00 H new ATOM 0 HB3 LEU A 17 28.705 6.267 1.061 1.00 0.00 H new ATOM 0 HG LEU A 17 27.140 8.741 0.183 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.407 7.900 1.756 1.00 0.00 H new ATOM 0 HD12 LEU A 17 25.701 6.731 0.446 1.00 0.00 H new ATOM 0 HD13 LEU A 17 26.392 6.450 2.062 1.00 0.00 H new ATOM 0 HD21 LEU A 17 27.262 9.339 2.588 1.00 0.00 H new ATOM 0 HD22 LEU A 17 28.242 7.886 2.900 1.00 0.00 H new ATOM 0 HD23 LEU A 17 28.889 9.195 1.882 1.00 0.00 H new ATOM 274 N LEU A 18 30.479 6.562 -2.123 1.00 0.00 N ATOM 275 CA LEU A 18 31.445 5.728 -2.833 1.00 0.00 C ATOM 276 C LEU A 18 32.843 6.339 -2.758 1.00 0.00 C ATOM 277 O LEU A 18 33.835 5.623 -2.611 1.00 0.00 O ATOM 278 CB LEU A 18 31.019 5.570 -4.296 1.00 0.00 C ATOM 279 CG LEU A 18 31.812 4.433 -4.960 1.00 0.00 C ATOM 280 CD1 LEU A 18 30.966 3.789 -6.065 1.00 0.00 C ATOM 281 CD2 LEU A 18 33.107 4.985 -5.571 1.00 0.00 C ATOM 0 H LEU A 18 29.717 6.924 -2.696 1.00 0.00 H new ATOM 0 HA LEU A 18 31.473 4.747 -2.359 1.00 0.00 H new ATOM 0 HB2 LEU A 18 29.951 5.358 -4.351 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.187 6.503 -4.834 1.00 0.00 H new ATOM 0 HG LEU A 18 32.058 3.686 -4.205 1.00 0.00 H new ATOM 0 HD11 LEU A 18 31.532 2.983 -6.533 1.00 0.00 H new ATOM 0 HD12 LEU A 18 30.050 3.386 -5.634 1.00 0.00 H new ATOM 0 HD13 LEU A 18 30.715 4.539 -6.815 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.663 4.173 -6.040 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.864 5.738 -6.321 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.715 5.437 -4.787 1.00 0.00 H new ATOM 293 N LEU A 19 32.919 7.671 -2.793 1.00 0.00 N ATOM 294 CA LEU A 19 34.199 8.344 -2.579 1.00 0.00 C ATOM 295 C LEU A 19 34.771 7.999 -1.203 1.00 0.00 C ATOM 296 O LEU A 19 35.980 7.818 -1.048 1.00 0.00 O ATOM 297 CB LEU A 19 34.013 9.860 -2.704 1.00 0.00 C ATOM 298 CG LEU A 19 35.377 10.552 -2.862 1.00 0.00 C ATOM 299 CD1 LEU A 19 35.210 11.839 -3.678 1.00 0.00 C ATOM 300 CD2 LEU A 19 35.952 10.896 -1.481 1.00 0.00 C ATOM 0 H LEU A 19 32.128 8.292 -2.964 1.00 0.00 H new ATOM 0 HA LEU A 19 34.903 8.001 -3.338 1.00 0.00 H new ATOM 0 HB2 LEU A 19 33.381 10.086 -3.563 1.00 0.00 H new ATOM 0 HB3 LEU A 19 33.502 10.245 -1.821 1.00 0.00 H new ATOM 0 HG LEU A 19 36.060 9.878 -3.379 1.00 0.00 H new ATOM 0 HD11 LEU A 19 36.178 12.328 -3.789 1.00 0.00 H new ATOM 0 HD12 LEU A 19 34.811 11.596 -4.663 1.00 0.00 H new ATOM 0 HD13 LEU A 19 34.522 12.509 -3.163 1.00 0.00 H new ATOM 0 HD21 LEU A 19 36.918 11.386 -1.601 1.00 0.00 H new ATOM 0 HD22 LEU A 19 35.268 11.565 -0.959 1.00 0.00 H new ATOM 0 HD23 LEU A 19 36.078 9.982 -0.901 1.00 0.00 H new ATOM 312 N ALA A 20 33.888 7.828 -0.219 1.00 0.00 N ATOM 313 CA ALA A 20 34.324 7.396 1.104 1.00 0.00 C ATOM 314 C ALA A 20 34.981 6.020 1.034 1.00 0.00 C ATOM 315 O ALA A 20 35.986 5.765 1.701 1.00 0.00 O ATOM 316 CB ALA A 20 33.127 7.342 2.057 1.00 0.00 C ATOM 0 H ALA A 20 32.884 7.980 -0.312 1.00 0.00 H new ATOM 0 HA ALA A 20 35.054 8.115 1.475 1.00 0.00 H new ATOM 0 HB1 ALA A 20 33.461 7.019 3.043 1.00 0.00 H new ATOM 0 HB2 ALA A 20 32.677 8.332 2.133 1.00 0.00 H new ATOM 0 HB3 ALA A 20 32.389 6.637 1.675 1.00 0.00 H new ATOM 322 N CYS A 21 34.433 5.144 0.193 1.00 0.00 N ATOM 323 CA CYS A 21 35.031 3.827 0.010 1.00 0.00 C ATOM 324 C CYS A 21 36.457 3.955 -0.515 1.00 0.00 C ATOM 325 O CYS A 21 37.350 3.207 -0.109 1.00 0.00 O ATOM 326 CB CYS A 21 34.195 2.997 -0.968 1.00 0.00 C ATOM 327 SG CYS A 21 32.481 2.930 -0.389 1.00 0.00 S ATOM 0 H CYS A 21 33.594 5.318 -0.361 1.00 0.00 H new ATOM 0 HA CYS A 21 35.055 3.325 0.977 1.00 0.00 H new ATOM 0 HB2 CYS A 21 34.237 3.438 -1.964 1.00 0.00 H new ATOM 0 HB3 CYS A 21 34.603 1.989 -1.048 1.00 0.00 H new ATOM 0 HG CYS A 21 32.006 4.137 -0.300 1.00 0.00 H new ATOM 333 N ILE A 22 36.679 4.917 -1.411 1.00 0.00 N ATOM 334 CA ILE A 22 38.036 5.166 -1.893 1.00 0.00 C ATOM 335 C ILE A 22 38.957 5.542 -0.730 1.00 0.00 C ATOM 336 O ILE A 22 40.129 5.161 -0.713 1.00 0.00 O ATOM 337 CB ILE A 22 38.023 6.288 -2.942 1.00 0.00 C ATOM 338 CG1 ILE A 22 37.088 5.903 -4.092 1.00 0.00 C ATOM 339 CG2 ILE A 22 39.433 6.499 -3.502 1.00 0.00 C ATOM 340 CD1 ILE A 22 36.931 7.089 -5.047 1.00 0.00 C ATOM 0 H ILE A 22 35.959 5.521 -1.808 1.00 0.00 H new ATOM 0 HA ILE A 22 38.415 4.254 -2.354 1.00 0.00 H new ATOM 0 HB ILE A 22 37.676 7.207 -2.470 1.00 0.00 H new ATOM 0 HG12 ILE A 22 37.489 5.043 -4.628 1.00 0.00 H new ATOM 0 HG13 ILE A 22 36.115 5.608 -3.699 1.00 0.00 H new ATOM 0 HG21 ILE A 22 39.414 7.296 -4.245 1.00 0.00 H new ATOM 0 HG22 ILE A 22 40.109 6.774 -2.692 1.00 0.00 H new ATOM 0 HG23 ILE A 22 39.781 5.577 -3.968 1.00 0.00 H new ATOM 0 HD11 ILE A 22 36.265 6.812 -5.864 1.00 0.00 H new ATOM 0 HD12 ILE A 22 36.510 7.937 -4.507 1.00 0.00 H new ATOM 0 HD13 ILE A 22 37.906 7.363 -5.450 1.00 0.00 H new ATOM 352 N PHE A 23 38.425 6.270 0.257 1.00 0.00 N ATOM 353 CA PHE A 23 39.227 6.611 1.428 1.00 0.00 C ATOM 354 C PHE A 23 39.689 5.357 2.163 1.00 0.00 C ATOM 355 O PHE A 23 40.818 5.298 2.659 1.00 0.00 O ATOM 356 CB PHE A 23 38.428 7.501 2.383 1.00 0.00 C ATOM 357 CG PHE A 23 39.265 8.091 3.495 1.00 0.00 C ATOM 358 CD1 PHE A 23 39.970 9.282 3.281 1.00 0.00 C ATOM 359 CD2 PHE A 23 39.337 7.447 4.736 1.00 0.00 C ATOM 360 CE1 PHE A 23 40.745 9.830 4.310 1.00 0.00 C ATOM 361 CE2 PHE A 23 40.113 7.995 5.764 1.00 0.00 C ATOM 362 CZ PHE A 23 40.817 9.187 5.551 1.00 0.00 C ATOM 0 H PHE A 23 37.469 6.625 0.268 1.00 0.00 H new ATOM 0 HA PHE A 23 40.106 7.154 1.081 1.00 0.00 H new ATOM 0 HB2 PHE A 23 37.969 8.310 1.815 1.00 0.00 H new ATOM 0 HB3 PHE A 23 37.617 6.917 2.819 1.00 0.00 H new ATOM 0 HD1 PHE A 23 39.916 9.777 2.323 1.00 0.00 H new ATOM 0 HD2 PHE A 23 38.794 6.528 4.900 1.00 0.00 H new ATOM 0 HE1 PHE A 23 41.288 10.749 4.146 1.00 0.00 H new ATOM 0 HE2 PHE A 23 40.169 7.499 6.722 1.00 0.00 H new ATOM 0 HZ PHE A 23 41.415 9.610 6.344 1.00 0.00 H new ATOM 372 N LEU A 24 38.831 4.334 2.204 1.00 0.00 N ATOM 373 CA LEU A 24 39.241 3.069 2.812 1.00 0.00 C ATOM 374 C LEU A 24 40.436 2.478 2.065 1.00 0.00 C ATOM 375 O LEU A 24 41.335 1.895 2.676 1.00 0.00 O ATOM 376 CB LEU A 24 38.092 2.046 2.821 1.00 0.00 C ATOM 377 CG LEU A 24 37.123 2.263 3.997 1.00 0.00 C ATOM 378 CD1 LEU A 24 37.827 1.988 5.328 1.00 0.00 C ATOM 379 CD2 LEU A 24 36.563 3.690 3.989 1.00 0.00 C ATOM 0 H LEU A 24 37.880 4.354 1.836 1.00 0.00 H new ATOM 0 HA LEU A 24 39.522 3.283 3.843 1.00 0.00 H new ATOM 0 HB2 LEU A 24 37.541 2.114 1.883 1.00 0.00 H new ATOM 0 HB3 LEU A 24 38.506 1.039 2.876 1.00 0.00 H new ATOM 0 HG LEU A 24 36.294 1.565 3.882 1.00 0.00 H new ATOM 0 HD11 LEU A 24 37.128 2.146 6.149 1.00 0.00 H new ATOM 0 HD12 LEU A 24 38.181 0.957 5.346 1.00 0.00 H new ATOM 0 HD13 LEU A 24 38.674 2.665 5.438 1.00 0.00 H new ATOM 0 HD21 LEU A 24 35.881 3.818 4.830 1.00 0.00 H new ATOM 0 HD22 LEU A 24 37.383 4.403 4.075 1.00 0.00 H new ATOM 0 HD23 LEU A 24 36.026 3.865 3.057 1.00 0.00 H new ATOM 391 N ILE A 25 40.466 2.654 0.740 1.00 0.00 N ATOM 392 CA ILE A 25 41.611 2.183 -0.034 1.00 0.00 C ATOM 393 C ILE A 25 42.894 2.876 0.421 1.00 0.00 C ATOM 394 O ILE A 25 43.960 2.256 0.459 1.00 0.00 O ATOM 395 CB ILE A 25 41.386 2.422 -1.534 1.00 0.00 C ATOM 396 CG1 ILE A 25 40.082 1.747 -1.971 1.00 0.00 C ATOM 397 CG2 ILE A 25 42.545 1.822 -2.336 1.00 0.00 C ATOM 398 CD1 ILE A 25 39.767 2.126 -3.421 1.00 0.00 C ATOM 0 H ILE A 25 39.731 3.106 0.196 1.00 0.00 H new ATOM 0 HA ILE A 25 41.715 1.112 0.137 1.00 0.00 H new ATOM 0 HB ILE A 25 41.330 3.495 -1.717 1.00 0.00 H new ATOM 0 HG12 ILE A 25 40.173 0.665 -1.879 1.00 0.00 H new ATOM 0 HG13 ILE A 25 39.265 2.055 -1.318 1.00 0.00 H new ATOM 0 HG21 ILE A 25 42.379 1.995 -3.399 1.00 0.00 H new ATOM 0 HG22 ILE A 25 43.480 2.294 -2.033 1.00 0.00 H new ATOM 0 HG23 ILE A 25 42.602 0.750 -2.147 1.00 0.00 H new ATOM 0 HD11 ILE A 25 38.839 1.645 -3.730 1.00 0.00 H new ATOM 0 HD12 ILE A 25 39.658 3.208 -3.499 1.00 0.00 H new ATOM 0 HD13 ILE A 25 40.580 1.796 -4.068 1.00 0.00 H new ATOM 410 N LYS A 26 42.793 4.156 0.791 1.00 0.00 N ATOM 411 CA LYS A 26 43.969 4.854 1.310 1.00 0.00 C ATOM 412 C LYS A 26 44.497 4.170 2.569 1.00 0.00 C ATOM 413 O LYS A 26 45.710 4.100 2.784 1.00 0.00 O ATOM 414 CB LYS A 26 43.637 6.315 1.619 1.00 0.00 C ATOM 415 CG LYS A 26 43.230 7.031 0.329 1.00 0.00 C ATOM 416 CD LYS A 26 42.761 8.450 0.657 1.00 0.00 C ATOM 417 CE LYS A 26 43.950 9.282 1.140 1.00 0.00 C ATOM 418 NZ LYS A 26 43.588 10.728 1.112 1.00 0.00 N ATOM 0 H LYS A 26 41.940 4.713 0.743 1.00 0.00 H new ATOM 0 HA LYS A 26 44.741 4.820 0.542 1.00 0.00 H new ATOM 0 HB2 LYS A 26 42.828 6.369 2.348 1.00 0.00 H new ATOM 0 HB3 LYS A 26 44.501 6.809 2.064 1.00 0.00 H new ATOM 0 HG2 LYS A 26 44.073 7.066 -0.361 1.00 0.00 H new ATOM 0 HG3 LYS A 26 42.433 6.479 -0.169 1.00 0.00 H new ATOM 0 HD2 LYS A 26 42.316 8.910 -0.225 1.00 0.00 H new ATOM 0 HD3 LYS A 26 41.988 8.420 1.425 1.00 0.00 H new ATOM 0 HE2 LYS A 26 44.228 8.985 2.151 1.00 0.00 H new ATOM 0 HE3 LYS A 26 44.817 9.101 0.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 44.396 11.295 1.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 43.342 11.006 0.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 42.773 10.894 1.736 1.00 0.00 H new ATOM 432 N ILE A 27 43.589 3.626 3.385 1.00 0.00 N ATOM 433 CA ILE A 27 44.018 2.851 4.546 1.00 0.00 C ATOM 434 C ILE A 27 44.831 1.630 4.114 1.00 0.00 C ATOM 435 O ILE A 27 45.789 1.248 4.788 1.00 0.00 O ATOM 436 CB ILE A 27 42.810 2.420 5.390 1.00 0.00 C ATOM 437 CG1 ILE A 27 42.019 3.665 5.807 1.00 0.00 C ATOM 438 CG2 ILE A 27 43.288 1.687 6.650 1.00 0.00 C ATOM 439 CD1 ILE A 27 40.735 3.248 6.529 1.00 0.00 C ATOM 0 H ILE A 27 42.579 3.706 3.266 1.00 0.00 H new ATOM 0 HA ILE A 27 44.656 3.488 5.159 1.00 0.00 H new ATOM 0 HB ILE A 27 42.179 1.754 4.801 1.00 0.00 H new ATOM 0 HG12 ILE A 27 42.627 4.291 6.460 1.00 0.00 H new ATOM 0 HG13 ILE A 27 41.775 4.263 4.929 1.00 0.00 H new ATOM 0 HG21 ILE A 27 42.426 1.384 7.244 1.00 0.00 H new ATOM 0 HG22 ILE A 27 43.859 0.804 6.363 1.00 0.00 H new ATOM 0 HG23 ILE A 27 43.920 2.351 7.240 1.00 0.00 H new ATOM 0 HD11 ILE A 27 40.177 4.137 6.823 1.00 0.00 H new ATOM 0 HD12 ILE A 27 40.124 2.640 5.862 1.00 0.00 H new ATOM 0 HD13 ILE A 27 40.989 2.669 7.417 1.00 0.00 H new ATOM 451 N LEU A 28 44.468 1.034 2.975 1.00 0.00 N ATOM 452 CA LEU A 28 45.265 -0.070 2.438 1.00 0.00 C ATOM 453 C LEU A 28 46.697 0.379 2.144 1.00 0.00 C ATOM 454 O LEU A 28 47.636 -0.406 2.257 1.00 0.00 O ATOM 455 CB LEU A 28 44.636 -0.643 1.163 1.00 0.00 C ATOM 456 CG LEU A 28 43.174 -1.024 1.416 1.00 0.00 C ATOM 457 CD1 LEU A 28 42.546 -1.520 0.112 1.00 0.00 C ATOM 458 CD2 LEU A 28 43.102 -2.141 2.461 1.00 0.00 C ATOM 0 H LEU A 28 43.651 1.288 2.420 1.00 0.00 H new ATOM 0 HA LEU A 28 45.286 -0.850 3.199 1.00 0.00 H new ATOM 0 HB2 LEU A 28 44.694 0.091 0.359 1.00 0.00 H new ATOM 0 HB3 LEU A 28 45.196 -1.519 0.835 1.00 0.00 H new ATOM 0 HG LEU A 28 42.634 -0.150 1.780 1.00 0.00 H new ATOM 0 HD11 LEU A 28 41.505 -1.792 0.290 1.00 0.00 H new ATOM 0 HD12 LEU A 28 42.592 -0.730 -0.638 1.00 0.00 H new ATOM 0 HD13 LEU A 28 43.093 -2.392 -0.246 1.00 0.00 H new ATOM 0 HD21 LEU A 28 42.060 -2.408 2.637 1.00 0.00 H new ATOM 0 HD22 LEU A 28 43.644 -3.014 2.098 1.00 0.00 H new ATOM 0 HD23 LEU A 28 43.551 -1.797 3.393 1.00 0.00 H new ATOM 470 N ALA A 29 46.860 1.645 1.758 1.00 0.00 N ATOM 471 CA ALA A 29 48.196 2.215 1.604 1.00 0.00 C ATOM 472 C ALA A 29 48.942 2.224 2.936 1.00 0.00 C ATOM 473 O ALA A 29 50.146 1.960 2.991 1.00 0.00 O ATOM 474 CB ALA A 29 48.092 3.643 1.067 1.00 0.00 C ATOM 0 H ALA A 29 46.095 2.286 1.549 1.00 0.00 H new ATOM 0 HA ALA A 29 48.752 1.597 0.899 1.00 0.00 H new ATOM 0 HB1 ALA A 29 49.091 4.063 0.954 1.00 0.00 H new ATOM 0 HB2 ALA A 29 47.592 3.632 0.099 1.00 0.00 H new ATOM 0 HB3 ALA A 29 47.519 4.253 1.765 1.00 0.00 H new ATOM 480 N ALA A 30 48.216 2.501 4.018 1.00 0.00 N ATOM 481 CA ALA A 30 48.819 2.450 5.347 1.00 0.00 C ATOM 482 C ALA A 30 49.357 1.051 5.639 1.00 0.00 C ATOM 483 O ALA A 30 50.421 0.892 6.241 1.00 0.00 O ATOM 484 CB ALA A 30 47.782 2.832 6.405 1.00 0.00 C ATOM 0 H ALA A 30 47.229 2.758 4.002 1.00 0.00 H new ATOM 0 HA ALA A 30 49.647 3.158 5.378 1.00 0.00 H new ATOM 0 HB1 ALA A 30 48.239 2.792 7.394 1.00 0.00 H new ATOM 0 HB2 ALA A 30 47.421 3.843 6.213 1.00 0.00 H new ATOM 0 HB3 ALA A 30 46.946 2.134 6.363 1.00 0.00 H new ATOM 490 N SER A 31 48.637 0.032 5.174 1.00 0.00 N ATOM 491 CA SER A 31 49.130 -1.337 5.282 1.00 0.00 C ATOM 492 C SER A 31 50.461 -1.491 4.548 1.00 0.00 C ATOM 493 O SER A 31 51.335 -2.241 4.989 1.00 0.00 O ATOM 494 CB SER A 31 48.106 -2.311 4.697 1.00 0.00 C ATOM 495 OG SER A 31 48.468 -3.637 5.058 1.00 0.00 O ATOM 0 H SER A 31 47.725 0.126 4.726 1.00 0.00 H new ATOM 0 HA SER A 31 49.283 -1.563 6.337 1.00 0.00 H new ATOM 0 HB2 SER A 31 47.109 -2.078 5.071 1.00 0.00 H new ATOM 0 HB3 SER A 31 48.070 -2.213 3.612 1.00 0.00 H new ATOM 0 HG SER A 31 47.815 -4.267 4.688 1.00 0.00 H new ATOM 501 N ALA A 32 50.633 -0.762 3.442 1.00 0.00 N ATOM 502 CA ALA A 32 51.895 -0.815 2.715 1.00 0.00 C ATOM 503 C ALA A 32 53.040 -0.342 3.606 1.00 0.00 C ATOM 504 O ALA A 32 54.125 -0.931 3.608 1.00 0.00 O ATOM 505 CB ALA A 32 51.819 0.067 1.468 1.00 0.00 C ATOM 0 H ALA A 32 49.929 -0.142 3.041 1.00 0.00 H new ATOM 0 HA ALA A 32 52.080 -1.847 2.416 1.00 0.00 H new ATOM 0 HB1 ALA A 32 52.767 0.021 0.931 1.00 0.00 H new ATOM 0 HB2 ALA A 32 51.017 -0.287 0.820 1.00 0.00 H new ATOM 0 HB3 ALA A 32 51.619 1.097 1.763 1.00 0.00 H new ATOM 511 N LEU A 33 52.789 0.709 4.388 1.00 0.00 N ATOM 512 CA LEU A 33 53.802 1.180 5.328 1.00 0.00 C ATOM 513 C LEU A 33 54.171 0.084 6.326 1.00 0.00 C ATOM 514 O LEU A 33 55.336 -0.050 6.711 1.00 0.00 O ATOM 515 CB LEU A 33 53.282 2.405 6.087 1.00 0.00 C ATOM 516 CG LEU A 33 52.890 3.509 5.100 1.00 0.00 C ATOM 517 CD1 LEU A 33 52.288 4.686 5.871 1.00 0.00 C ATOM 518 CD2 LEU A 33 54.129 3.989 4.339 1.00 0.00 C ATOM 0 H LEU A 33 51.916 1.237 4.390 1.00 0.00 H new ATOM 0 HA LEU A 33 54.692 1.450 4.760 1.00 0.00 H new ATOM 0 HB2 LEU A 33 52.421 2.127 6.695 1.00 0.00 H new ATOM 0 HB3 LEU A 33 54.049 2.772 6.769 1.00 0.00 H new ATOM 0 HG LEU A 33 52.160 3.116 4.392 1.00 0.00 H new ATOM 0 HD11 LEU A 33 52.008 5.474 5.172 1.00 0.00 H new ATOM 0 HD12 LEU A 33 51.404 4.351 6.414 1.00 0.00 H new ATOM 0 HD13 LEU A 33 53.023 5.072 6.577 1.00 0.00 H new ATOM 0 HD21 LEU A 33 53.844 4.774 3.639 1.00 0.00 H new ATOM 0 HD22 LEU A 33 54.861 4.381 5.045 1.00 0.00 H new ATOM 0 HD23 LEU A 33 54.565 3.154 3.791 1.00 0.00 H new ATOM 530 N TRP A 34 53.186 -0.726 6.718 1.00 0.00 N ATOM 531 CA TRP A 34 53.482 -1.894 7.548 1.00 0.00 C ATOM 532 C TRP A 34 54.453 -2.841 6.840 1.00 0.00 C ATOM 533 O TRP A 34 55.285 -3.485 7.479 1.00 0.00 O ATOM 534 CB TRP A 34 52.195 -2.645 7.894 1.00 0.00 C ATOM 535 CG TRP A 34 52.356 -3.612 9.023 1.00 0.00 C ATOM 536 CD1 TRP A 34 52.135 -3.328 10.327 1.00 0.00 C ATOM 537 CD2 TRP A 34 52.768 -5.009 8.973 1.00 0.00 C ATOM 538 NE1 TRP A 34 52.384 -4.460 11.080 1.00 0.00 N ATOM 539 CE2 TRP A 34 52.777 -5.523 10.292 1.00 0.00 C ATOM 540 CE3 TRP A 34 53.130 -5.871 7.923 1.00 0.00 C ATOM 541 CZ2 TRP A 34 53.134 -6.848 10.559 1.00 0.00 C ATOM 542 CZ3 TRP A 34 53.490 -7.201 8.187 1.00 0.00 C ATOM 543 CH2 TRP A 34 53.492 -7.689 9.500 1.00 0.00 C ATOM 0 H TRP A 34 52.202 -0.601 6.482 1.00 0.00 H new ATOM 0 HA TRP A 34 53.949 -1.538 8.466 1.00 0.00 H new ATOM 0 HB2 TRP A 34 51.420 -1.923 8.152 1.00 0.00 H new ATOM 0 HB3 TRP A 34 51.849 -3.183 7.011 1.00 0.00 H new ATOM 0 HD1 TRP A 34 51.816 -2.372 10.716 1.00 0.00 H new ATOM 0 HE1 TRP A 34 52.289 -4.504 12.095 1.00 0.00 H new ATOM 0 HE3 TRP A 34 53.131 -5.507 6.906 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 53.133 -7.219 11.573 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 53.768 -7.853 7.372 1.00 0.00 H new ATOM 0 HH2 TRP A 34 53.770 -8.714 9.695 1.00 0.00 H new ATOM 554 N ALA A 35 54.372 -2.898 5.511 1.00 0.00 N ATOM 555 CA ALA A 35 55.336 -3.667 4.732 1.00 0.00 C ATOM 556 C ALA A 35 56.749 -3.118 4.907 1.00 0.00 C ATOM 557 O ALA A 35 57.718 -3.876 4.981 1.00 0.00 O ATOM 558 CB ALA A 35 54.955 -3.632 3.250 1.00 0.00 C ATOM 0 H ALA A 35 53.657 -2.426 4.958 1.00 0.00 H new ATOM 0 HA ALA A 35 55.318 -4.695 5.093 1.00 0.00 H new ATOM 0 HB1 ALA A 35 55.679 -4.208 2.674 1.00 0.00 H new ATOM 0 HB2 ALA A 35 53.962 -4.063 3.119 1.00 0.00 H new ATOM 0 HB3 ALA A 35 54.952 -2.600 2.899 1.00 0.00 H new ATOM 564 N ALA A 36 56.861 -1.794 5.008 1.00 0.00 N ATOM 565 CA ALA A 36 58.168 -1.179 5.213 1.00 0.00 C ATOM 566 C ALA A 36 58.799 -1.682 6.508 1.00 0.00 C ATOM 567 O ALA A 36 60.006 -1.916 6.570 1.00 0.00 O ATOM 568 CB ALA A 36 58.027 0.344 5.268 1.00 0.00 C ATOM 0 H ALA A 36 56.080 -1.140 4.953 1.00 0.00 H new ATOM 0 HA ALA A 36 58.813 -1.453 4.378 1.00 0.00 H new ATOM 0 HB1 ALA A 36 59.007 0.795 5.421 1.00 0.00 H new ATOM 0 HB2 ALA A 36 57.605 0.704 4.330 1.00 0.00 H new ATOM 0 HB3 ALA A 36 57.368 0.619 6.092 1.00 0.00 H new ATOM 574 N ALA A 37 57.976 -1.852 7.541 1.00 0.00 N ATOM 575 CA ALA A 37 58.452 -2.447 8.787 1.00 0.00 C ATOM 576 C ALA A 37 58.908 -3.892 8.583 1.00 0.00 C ATOM 577 O ALA A 37 59.891 -4.333 9.191 1.00 0.00 O ATOM 578 CB ALA A 37 57.340 -2.410 9.836 1.00 0.00 C ATOM 0 H ALA A 37 56.990 -1.590 7.541 1.00 0.00 H new ATOM 0 HA ALA A 37 59.308 -1.865 9.128 1.00 0.00 H new ATOM 0 HB1 ALA A 37 57.700 -2.855 10.764 1.00 0.00 H new ATOM 0 HB2 ALA A 37 57.047 -1.376 10.019 1.00 0.00 H new ATOM 0 HB3 ALA A 37 56.479 -2.972 9.474 1.00 0.00 H new ATOM 584 N TRP A 38 58.169 -4.621 7.744 1.00 0.00 N ATOM 585 CA TRP A 38 58.516 -6.003 7.414 1.00 0.00 C ATOM 586 C TRP A 38 59.913 -6.122 6.806 1.00 0.00 C ATOM 587 O TRP A 38 60.557 -7.163 6.937 1.00 0.00 O ATOM 588 CB TRP A 38 57.487 -6.584 6.442 1.00 0.00 C ATOM 589 CG TRP A 38 57.594 -8.068 6.284 1.00 0.00 C ATOM 590 CD1 TRP A 38 58.218 -8.697 5.263 1.00 0.00 C ATOM 591 CD2 TRP A 38 57.072 -9.115 7.154 1.00 0.00 C ATOM 592 NE1 TRP A 38 58.114 -10.064 5.449 1.00 0.00 N ATOM 593 CE2 TRP A 38 57.417 -10.372 6.600 1.00 0.00 C ATOM 594 CE3 TRP A 38 56.341 -9.098 8.355 1.00 0.00 C ATOM 595 CZ2 TRP A 38 57.048 -11.570 7.218 1.00 0.00 C ATOM 596 CZ3 TRP A 38 55.969 -10.299 8.979 1.00 0.00 C ATOM 597 CH2 TRP A 38 56.321 -11.532 8.413 1.00 0.00 C ATOM 0 H TRP A 38 57.327 -4.277 7.282 1.00 0.00 H new ATOM 0 HA TRP A 38 58.511 -6.566 8.347 1.00 0.00 H new ATOM 0 HB2 TRP A 38 56.485 -6.334 6.792 1.00 0.00 H new ATOM 0 HB3 TRP A 38 57.611 -6.112 5.467 1.00 0.00 H new ATOM 0 HD1 TRP A 38 58.716 -8.212 4.437 1.00 0.00 H new ATOM 0 HE1 TRP A 38 58.505 -10.759 4.813 1.00 0.00 H new ATOM 0 HE3 TRP A 38 56.064 -8.154 8.801 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 57.322 -12.517 6.777 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 55.408 -10.273 9.901 1.00 0.00 H new ATOM 0 HH2 TRP A 38 56.031 -12.452 8.899 1.00 0.00 H new ATOM 608 N HIS A 39 60.378 -5.065 6.139 1.00 0.00 N ATOM 609 CA HIS A 39 61.756 -5.036 5.668 1.00 0.00 C ATOM 610 C HIS A 39 62.666 -4.711 6.841 1.00 0.00 C ATOM 611 O HIS A 39 63.514 -5.518 7.223 1.00 0.00 O ATOM 612 CB HIS A 39 61.919 -3.982 4.572 1.00 0.00 C ATOM 613 CG HIS A 39 61.169 -4.311 3.311 1.00 0.00 C ATOM 614 ND1 HIS A 39 59.926 -3.768 3.026 1.00 0.00 N ATOM 615 CD2 HIS A 39 61.473 -5.129 2.250 1.00 0.00 C ATOM 616 CE1 HIS A 39 59.531 -4.259 1.837 1.00 0.00 C ATOM 617 NE2 HIS A 39 60.435 -5.094 1.320 1.00 0.00 N ATOM 0 H HIS A 39 59.830 -4.234 5.918 1.00 0.00 H new ATOM 0 HA HIS A 39 62.021 -6.008 5.251 1.00 0.00 H new ATOM 0 HB2 HIS A 39 61.575 -3.019 4.950 1.00 0.00 H new ATOM 0 HB3 HIS A 39 62.978 -3.873 4.338 1.00 0.00 H new ATOM 0 HD2 HIS A 39 62.378 -5.710 2.151 1.00 0.00 H new ATOM 0 HE1 HIS A 39 58.596 -4.008 1.359 1.00 0.00 H new ATOM 0 HE2 HIS A 39 60.379 -5.598 0.435 1.00 0.00 H new ATOM 625 N GLY A 40 62.489 -3.524 7.412 1.00 0.00 N ATOM 626 CA GLY A 40 63.065 -3.239 8.718 1.00 0.00 C ATOM 627 C GLY A 40 62.125 -2.379 9.557 1.00 0.00 C ATOM 628 O GLY A 40 61.732 -1.287 9.148 1.00 0.00 O ATOM 0 H GLY A 40 61.960 -2.756 6.998 1.00 0.00 H new ATOM 0 HA2 GLY A 40 63.271 -4.174 9.240 1.00 0.00 H new ATOM 0 HA3 GLY A 40 64.019 -2.726 8.594 1.00 0.00 H new ATOM 632 N GLN A 41 61.770 -2.882 10.733 1.00 0.00 N ATOM 633 CA GLN A 41 61.214 -2.040 11.787 1.00 0.00 C ATOM 634 C GLN A 41 62.184 -0.912 12.127 1.00 0.00 C ATOM 635 O GLN A 41 63.400 -1.095 12.071 1.00 0.00 O ATOM 636 CB GLN A 41 60.944 -2.877 13.039 1.00 0.00 C ATOM 637 CG GLN A 41 59.868 -3.924 12.734 1.00 0.00 C ATOM 638 CD GLN A 41 59.646 -4.831 13.942 1.00 0.00 C ATOM 639 OE1 GLN A 41 60.489 -4.905 14.838 1.00 0.00 O ATOM 640 NE2 GLN A 41 58.549 -5.534 14.021 1.00 0.00 N ATOM 0 H GLN A 41 61.857 -3.867 10.981 1.00 0.00 H new ATOM 0 HA GLN A 41 60.277 -1.611 11.432 1.00 0.00 H new ATOM 0 HB2 GLN A 41 61.861 -3.367 13.366 1.00 0.00 H new ATOM 0 HB3 GLN A 41 60.618 -2.233 13.856 1.00 0.00 H new ATOM 0 HG2 GLN A 41 58.935 -3.428 12.468 1.00 0.00 H new ATOM 0 HG3 GLN A 41 60.168 -4.522 11.873 1.00 0.00 H new ATOM 0 HE21 GLN A 41 57.850 -5.474 13.280 1.00 0.00 H new ATOM 0 HE22 GLN A 41 58.390 -6.143 14.823 1.00 0.00 H new ATOM 649 N LYS A 42 61.647 0.253 12.478 1.00 0.00 N ATOM 650 CA LYS A 42 62.489 1.402 12.801 1.00 0.00 C ATOM 651 C LYS A 42 63.474 1.052 13.922 1.00 0.00 C ATOM 652 O LYS A 42 63.124 0.273 14.810 1.00 0.00 O ATOM 653 CB LYS A 42 61.616 2.579 13.242 1.00 0.00 C ATOM 654 CG LYS A 42 60.809 3.095 12.050 1.00 0.00 C ATOM 655 CD LYS A 42 59.884 4.223 12.512 1.00 0.00 C ATOM 656 CE LYS A 42 58.753 4.404 11.499 1.00 0.00 C ATOM 657 NZ LYS A 42 57.858 5.509 11.947 1.00 0.00 N ATOM 0 H LYS A 42 60.644 0.426 12.546 1.00 0.00 H new ATOM 0 HA LYS A 42 63.052 1.677 11.909 1.00 0.00 H new ATOM 0 HB2 LYS A 42 60.944 2.267 14.041 1.00 0.00 H new ATOM 0 HB3 LYS A 42 62.240 3.377 13.644 1.00 0.00 H new ATOM 0 HG2 LYS A 42 61.481 3.457 11.271 1.00 0.00 H new ATOM 0 HG3 LYS A 42 60.224 2.285 11.615 1.00 0.00 H new ATOM 0 HD2 LYS A 42 59.473 3.991 13.494 1.00 0.00 H new ATOM 0 HD3 LYS A 42 60.447 5.151 12.614 1.00 0.00 H new ATOM 0 HE2 LYS A 42 59.164 4.631 10.515 1.00 0.00 H new ATOM 0 HE3 LYS A 42 58.186 3.478 11.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 57.088 5.633 11.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 57.456 5.275 12.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 58.404 6.391 12.018 1.00 0.00 H new ATOM 671 N PRO A 43 64.679 1.591 13.919 1.00 0.00 N ATOM 672 CA PRO A 43 65.684 1.252 14.975 1.00 0.00 C ATOM 673 C PRO A 43 65.149 1.519 16.379 1.00 0.00 C ATOM 674 O PRO A 43 64.389 2.463 16.594 1.00 0.00 O ATOM 675 CB PRO A 43 66.888 2.151 14.673 1.00 0.00 C ATOM 676 CG PRO A 43 66.734 2.563 13.249 1.00 0.00 C ATOM 677 CD PRO A 43 65.235 2.571 12.964 1.00 0.00 C ATOM 0 HA PRO A 43 65.938 0.192 14.956 1.00 0.00 H new ATOM 0 HB2 PRO A 43 66.904 3.019 15.332 1.00 0.00 H new ATOM 0 HB3 PRO A 43 67.825 1.616 14.827 1.00 0.00 H new ATOM 0 HG2 PRO A 43 67.167 3.549 13.081 1.00 0.00 H new ATOM 0 HG3 PRO A 43 67.252 1.870 12.586 1.00 0.00 H new ATOM 0 HD2 PRO A 43 64.806 3.562 13.115 1.00 0.00 H new ATOM 0 HD3 PRO A 43 65.024 2.286 11.933 1.00 0.00 H new ATOM 685 N GLY A 44 65.539 0.674 17.328 1.00 0.00 N ATOM 686 CA GLY A 44 65.127 0.853 18.717 1.00 0.00 C ATOM 687 C GLY A 44 65.541 2.218 19.275 1.00 0.00 C ATOM 688 O GLY A 44 64.893 2.742 20.181 1.00 0.00 O ATOM 0 H GLY A 44 66.136 -0.137 17.163 1.00 0.00 H new ATOM 0 HA2 GLY A 44 64.045 0.747 18.789 1.00 0.00 H new ATOM 0 HA3 GLY A 44 65.566 0.065 19.328 1.00 0.00 H new ATOM 692 N THR A 45 66.621 2.789 18.745 1.00 0.00 N ATOM 693 CA THR A 45 67.105 4.085 19.220 1.00 0.00 C ATOM 694 C THR A 45 66.046 5.184 19.098 1.00 0.00 C ATOM 695 O THR A 45 66.091 6.171 19.833 1.00 0.00 O ATOM 696 CB THR A 45 68.350 4.494 18.428 1.00 0.00 C ATOM 697 OG1 THR A 45 68.012 4.631 17.056 1.00 0.00 O ATOM 698 CG2 THR A 45 69.436 3.428 18.587 1.00 0.00 C ATOM 0 H THR A 45 67.174 2.379 17.992 1.00 0.00 H new ATOM 0 HA THR A 45 67.345 3.972 20.277 1.00 0.00 H new ATOM 0 HB THR A 45 68.724 5.445 18.807 1.00 0.00 H new ATOM 0 HG1 THR A 45 68.807 4.894 16.548 1.00 0.00 H new ATOM 0 HG21 THR A 45 70.320 3.722 18.022 1.00 0.00 H new ATOM 0 HG22 THR A 45 69.696 3.327 19.641 1.00 0.00 H new ATOM 0 HG23 THR A 45 69.067 2.474 18.212 1.00 0.00 H new ATOM 706 N HIS A 46 65.095 5.021 18.180 1.00 0.00 N ATOM 707 CA HIS A 46 64.057 6.026 17.981 1.00 0.00 C ATOM 708 C HIS A 46 63.292 6.275 19.278 1.00 0.00 C ATOM 709 O HIS A 46 62.646 7.305 19.372 1.00 0.00 O ATOM 710 CB HIS A 46 63.089 5.570 16.886 1.00 0.00 C ATOM 711 CG HIS A 46 62.303 4.337 17.245 1.00 0.00 C ATOM 712 ND1 HIS A 46 62.654 3.519 18.306 1.00 0.00 N ATOM 713 CD2 HIS A 46 61.181 3.770 16.690 1.00 0.00 C ATOM 714 CE1 HIS A 46 61.760 2.515 18.359 1.00 0.00 C ATOM 715 NE2 HIS A 46 60.841 2.619 17.396 1.00 0.00 N ATOM 716 OXT HIS A 46 63.363 5.431 20.156 1.00 0.00 O ATOM 0 H HIS A 46 65.023 4.209 17.567 1.00 0.00 H new ATOM 0 HA HIS A 46 64.534 6.957 17.675 1.00 0.00 H new ATOM 0 HB2 HIS A 46 62.395 6.381 16.667 1.00 0.00 H new ATOM 0 HB3 HIS A 46 63.652 5.377 15.973 1.00 0.00 H new ATOM 0 HD2 HIS A 46 60.645 4.158 15.837 1.00 0.00 H new ATOM 0 HE1 HIS A 46 61.783 1.722 19.091 1.00 0.00 H new ATOM 0 HE2 HIS A 46 60.058 1.990 17.216 1.00 0.00 H new TER 724 HIS A 46