USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 313 hydrogens (5 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 Set 1.1: A 8 CYS SG : rot 173:sc= 0.347 USER MOD Set 1.2: A 11 CYS SG : rot 150:sc= -3.67! USER MOD Set 1.3: A 24 HIS : no HE2:sc= -6.34! C(o=-12!,f=-12!) USER MOD Set 1.4: A 28 HIS : no HE2:sc= -2.08 K(o=-12,f=-22!) USER MOD Single : A 5 SER OG : rot -10:sc= 1.12 USER MOD Single : A 6 TYR OH : rot 73:sc= 0.145 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.018 USER MOD Single : A 12 LYS NZ :NH3+ 165:sc= -0.0109 (180deg=-0.206) USER MOD Single : A 17 SER OG : rot 180:sc= 0.0164 USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 6.788 -1.131 -5.116 1.00 0.00 C HETATM 2 O ACE A 0 7.802 -1.159 -5.830 1.00 0.00 O HETATM 3 CH3 ACE A 0 5.523 -0.447 -5.585 1.00 0.00 C HETATM 0 H1 ACE A 0 4.710 -1.172 -5.621 1.00 0.00 H new HETATM 0 H2 ACE A 0 5.265 0.354 -4.893 1.00 0.00 H new HETATM 0 H3 ACE A 0 5.682 -0.030 -6.580 1.00 0.00 H new ATOM 7 N TRP A 1 6.816 -1.704 -3.932 1.00 0.00 N ATOM 8 CA TRP A 1 7.114 -3.148 -4.088 1.00 0.00 C ATOM 9 C TRP A 1 8.594 -3.544 -3.834 1.00 0.00 C ATOM 10 O TRP A 1 9.416 -3.526 -4.756 1.00 0.00 O ATOM 11 CB TRP A 1 6.583 -3.580 -5.465 1.00 0.00 C ATOM 12 CG TRP A 1 6.918 -4.995 -5.965 1.00 0.00 C ATOM 13 CD1 TRP A 1 7.131 -5.277 -7.248 1.00 0.00 C ATOM 14 CD2 TRP A 1 7.090 -6.178 -5.257 1.00 0.00 C ATOM 15 NE1 TRP A 1 7.427 -6.566 -7.389 1.00 0.00 N ATOM 16 CE2 TRP A 1 7.411 -7.151 -6.193 1.00 0.00 C ATOM 17 CE3 TRP A 1 6.988 -6.531 -3.914 1.00 0.00 C ATOM 18 CZ2 TRP A 1 7.625 -8.464 -5.800 1.00 0.00 C ATOM 19 CZ3 TRP A 1 7.189 -7.846 -3.520 1.00 0.00 C ATOM 20 CH2 TRP A 1 7.511 -8.816 -4.460 1.00 0.00 C ATOM 0 H TRP A 1 6.670 -1.307 -3.004 1.00 0.00 H new ATOM 0 HA TRP A 1 6.602 -3.699 -3.299 1.00 0.00 H new ATOM 0 HB2 TRP A 1 5.498 -3.482 -5.448 1.00 0.00 H new ATOM 0 HB3 TRP A 1 6.956 -2.870 -6.203 1.00 0.00 H new ATOM 0 HD1 TRP A 1 7.072 -4.563 -8.057 1.00 0.00 H new ATOM 0 HE1 TRP A 1 7.633 -7.032 -8.273 1.00 0.00 H new ATOM 0 HE3 TRP A 1 6.752 -5.778 -3.176 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 7.880 -9.213 -6.535 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 7.095 -8.116 -2.479 1.00 0.00 H new ATOM 0 HH2 TRP A 1 7.672 -9.838 -4.152 1.00 0.00 H new ATOM 31 N PRO A 2 8.956 -3.789 -2.567 1.00 0.00 N ATOM 32 CA PRO A 2 10.280 -4.334 -2.208 1.00 0.00 C ATOM 33 C PRO A 2 10.324 -5.854 -2.447 1.00 0.00 C ATOM 34 O PRO A 2 9.344 -6.523 -2.116 1.00 0.00 O ATOM 35 CB PRO A 2 10.456 -3.967 -0.729 1.00 0.00 C ATOM 36 CG PRO A 2 9.027 -3.942 -0.182 1.00 0.00 C ATOM 37 CD PRO A 2 8.198 -3.411 -1.351 1.00 0.00 C ATOM 0 HA PRO A 2 11.089 -3.927 -2.815 1.00 0.00 H new ATOM 0 HB2 PRO A 2 11.071 -4.700 -0.206 1.00 0.00 H new ATOM 0 HB3 PRO A 2 10.945 -3.000 -0.613 1.00 0.00 H new ATOM 0 HG2 PRO A 2 8.698 -4.935 0.123 1.00 0.00 H new ATOM 0 HG3 PRO A 2 8.945 -3.297 0.692 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.200 -3.849 -1.357 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.072 -2.330 -1.286 1.00 0.00 H new ATOM 45 N PRO A 3 11.449 -6.418 -2.917 1.00 0.00 N ATOM 46 CA PRO A 3 11.592 -7.868 -3.197 1.00 0.00 C ATOM 47 C PRO A 3 11.643 -8.804 -1.966 1.00 0.00 C ATOM 48 O PRO A 3 12.159 -9.917 -2.036 1.00 0.00 O ATOM 49 CB PRO A 3 12.852 -7.957 -4.063 1.00 0.00 C ATOM 50 CG PRO A 3 13.708 -6.798 -3.559 1.00 0.00 C ATOM 51 CD PRO A 3 12.682 -5.696 -3.289 1.00 0.00 C ATOM 0 HA PRO A 3 10.695 -8.239 -3.692 1.00 0.00 H new ATOM 0 HB2 PRO A 3 13.358 -8.914 -3.939 1.00 0.00 H new ATOM 0 HB3 PRO A 3 12.620 -7.854 -5.123 1.00 0.00 H new ATOM 0 HG2 PRO A 3 14.258 -7.066 -2.657 1.00 0.00 H new ATOM 0 HG3 PRO A 3 14.445 -6.489 -4.301 1.00 0.00 H new ATOM 0 HD2 PRO A 3 13.012 -5.035 -2.487 1.00 0.00 H new ATOM 0 HD3 PRO A 3 12.527 -5.074 -4.171 1.00 0.00 H new ATOM 59 N ARG A 4 10.902 -8.409 -0.935 1.00 0.00 N ATOM 60 CA ARG A 4 10.754 -9.050 0.390 1.00 0.00 C ATOM 61 C ARG A 4 9.747 -8.230 1.205 1.00 0.00 C ATOM 62 O ARG A 4 9.987 -7.061 1.509 1.00 0.00 O ATOM 63 CB ARG A 4 12.057 -9.115 1.191 1.00 0.00 C ATOM 64 CG ARG A 4 12.682 -10.508 1.156 1.00 0.00 C ATOM 65 CD ARG A 4 13.825 -10.574 2.169 1.00 0.00 C ATOM 66 NE ARG A 4 14.552 -11.847 2.029 1.00 0.00 N ATOM 67 CZ ARG A 4 15.824 -11.981 1.643 1.00 0.00 C ATOM 68 NH1 ARG A 4 16.546 -10.945 1.236 1.00 0.00 N ATOM 69 NH2 ARG A 4 16.377 -13.182 1.580 1.00 0.00 N ATOM 0 H ARG A 4 10.338 -7.562 -0.999 1.00 0.00 H new ATOM 0 HA ARG A 4 10.428 -10.075 0.214 1.00 0.00 H new ATOM 0 HB2 ARG A 4 12.765 -8.390 0.790 1.00 0.00 H new ATOM 0 HB3 ARG A 4 11.861 -8.831 2.225 1.00 0.00 H new ATOM 0 HG2 ARG A 4 11.930 -11.262 1.389 1.00 0.00 H new ATOM 0 HG3 ARG A 4 13.054 -10.727 0.155 1.00 0.00 H new ATOM 0 HD2 ARG A 4 14.507 -9.738 2.015 1.00 0.00 H new ATOM 0 HD3 ARG A 4 13.430 -10.481 3.181 1.00 0.00 H new ATOM 0 HE ARG A 4 14.039 -12.702 2.246 1.00 0.00 H new ATOM 0 HH11 ARG A 4 16.132 -10.013 1.212 1.00 0.00 H new ATOM 0 HH12 ARG A 4 17.515 -11.080 0.948 1.00 0.00 H new ATOM 0 HH21 ARG A 4 15.832 -14.008 1.826 1.00 0.00 H new ATOM 0 HH22 ARG A 4 17.348 -13.281 1.285 1.00 0.00 H new ATOM 83 N SER A 5 8.596 -8.849 1.462 1.00 0.00 N ATOM 84 CA SER A 5 7.440 -8.243 2.169 1.00 0.00 C ATOM 85 C SER A 5 6.894 -6.985 1.463 1.00 0.00 C ATOM 86 O SER A 5 7.316 -6.656 0.355 1.00 0.00 O ATOM 87 CB SER A 5 7.758 -7.948 3.648 1.00 0.00 C ATOM 88 OG SER A 5 8.659 -6.847 3.803 1.00 0.00 O ATOM 0 H SER A 5 8.424 -9.814 1.181 1.00 0.00 H new ATOM 0 HA SER A 5 6.650 -8.993 2.137 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.831 -7.733 4.180 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.191 -8.836 4.108 1.00 0.00 H new ATOM 0 HG SER A 5 9.020 -6.594 2.928 1.00 0.00 H new ATOM 94 N TYR A 6 5.782 -6.482 1.983 1.00 0.00 N ATOM 95 CA TYR A 6 5.233 -5.172 1.583 1.00 0.00 C ATOM 96 C TYR A 6 5.091 -4.225 2.780 1.00 0.00 C ATOM 97 O TYR A 6 4.855 -4.634 3.918 1.00 0.00 O ATOM 98 CB TYR A 6 3.875 -5.336 0.906 1.00 0.00 C ATOM 99 CG TYR A 6 3.985 -5.983 -0.474 1.00 0.00 C ATOM 100 CD1 TYR A 6 4.159 -5.169 -1.587 1.00 0.00 C ATOM 101 CD2 TYR A 6 3.773 -7.346 -0.631 1.00 0.00 C ATOM 102 CE1 TYR A 6 4.102 -5.713 -2.863 1.00 0.00 C ATOM 103 CE2 TYR A 6 3.718 -7.893 -1.906 1.00 0.00 C ATOM 104 CZ TYR A 6 3.889 -7.079 -3.019 1.00 0.00 C ATOM 105 OH TYR A 6 3.869 -7.623 -4.261 1.00 0.00 O ATOM 0 H TYR A 6 5.229 -6.961 2.693 1.00 0.00 H new ATOM 0 HA TYR A 6 5.940 -4.735 0.878 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.228 -5.944 1.538 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.400 -4.360 0.809 1.00 0.00 H new ATOM 0 HD1 TYR A 6 4.339 -4.112 -1.459 1.00 0.00 H new ATOM 0 HD2 TYR A 6 3.651 -7.979 0.236 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.222 -5.080 -3.729 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.542 -8.951 -2.033 1.00 0.00 H new ATOM 0 HH TYR A 6 4.780 -7.648 -4.622 1.00 0.00 H new ATOM 115 N THR A 7 5.284 -2.954 2.457 1.00 0.00 N ATOM 116 CA THR A 7 5.158 -1.824 3.398 1.00 0.00 C ATOM 117 C THR A 7 4.229 -0.768 2.786 1.00 0.00 C ATOM 118 O THR A 7 4.270 -0.535 1.578 1.00 0.00 O ATOM 119 CB THR A 7 6.562 -1.263 3.698 1.00 0.00 C ATOM 120 OG1 THR A 7 7.341 -2.310 4.281 1.00 0.00 O ATOM 121 CG2 THR A 7 6.582 -0.052 4.641 1.00 0.00 C ATOM 0 H THR A 7 5.539 -2.661 1.514 1.00 0.00 H new ATOM 0 HA THR A 7 4.720 -2.146 4.343 1.00 0.00 H new ATOM 0 HB THR A 7 6.966 -0.910 2.749 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.241 -1.977 4.479 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.611 0.273 4.794 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.006 0.762 4.200 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.143 -0.330 5.599 1.00 0.00 H new ATOM 129 N CYS A 8 3.445 -0.109 3.641 1.00 0.00 N ATOM 130 CA CYS A 8 2.623 1.003 3.198 1.00 0.00 C ATOM 131 C CYS A 8 3.493 2.262 3.163 1.00 0.00 C ATOM 132 O CYS A 8 4.226 2.541 4.111 1.00 0.00 O ATOM 133 CB CYS A 8 1.391 1.185 4.088 1.00 0.00 C ATOM 134 SG CYS A 8 0.468 2.682 3.581 1.00 0.00 S ATOM 0 H CYS A 8 3.366 -0.328 4.634 1.00 0.00 H new ATOM 0 HA CYS A 8 2.241 0.800 2.198 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.747 0.309 4.015 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.695 1.271 5.131 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.648 2.749 4.244 1.00 0.00 H new ATOM 139 N SER A 9 3.419 2.977 2.045 1.00 0.00 N ATOM 140 CA SER A 9 4.117 4.268 1.851 1.00 0.00 C ATOM 141 C SER A 9 3.412 5.492 2.474 1.00 0.00 C ATOM 142 O SER A 9 3.791 6.634 2.223 1.00 0.00 O ATOM 143 CB SER A 9 4.344 4.493 0.352 1.00 0.00 C ATOM 144 OG SER A 9 3.114 4.325 -0.364 1.00 0.00 O ATOM 0 H SER A 9 2.872 2.685 1.235 1.00 0.00 H new ATOM 0 HA SER A 9 5.062 4.186 2.388 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.738 5.495 0.183 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.089 3.790 -0.020 1.00 0.00 H new ATOM 0 HG SER A 9 3.269 4.473 -1.320 1.00 0.00 H new ATOM 150 N PHE A 10 2.440 5.218 3.344 1.00 0.00 N ATOM 151 CA PHE A 10 1.670 6.247 4.072 1.00 0.00 C ATOM 152 C PHE A 10 1.856 6.201 5.598 1.00 0.00 C ATOM 153 O PHE A 10 2.070 7.239 6.221 1.00 0.00 O ATOM 154 CB PHE A 10 0.181 6.085 3.741 1.00 0.00 C ATOM 155 CG PHE A 10 -0.478 7.349 3.187 1.00 0.00 C ATOM 156 CD1 PHE A 10 -0.407 8.561 3.869 1.00 0.00 C ATOM 157 CD2 PHE A 10 -1.211 7.257 2.010 1.00 0.00 C ATOM 158 CE1 PHE A 10 -1.077 9.673 3.374 1.00 0.00 C ATOM 159 CE2 PHE A 10 -1.880 8.369 1.516 1.00 0.00 C ATOM 160 CZ PHE A 10 -1.813 9.578 2.199 1.00 0.00 C ATOM 0 H PHE A 10 2.156 4.265 3.571 1.00 0.00 H new ATOM 0 HA PHE A 10 2.051 7.213 3.743 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.067 5.281 3.014 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.349 5.777 4.642 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.167 8.636 4.780 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.260 6.318 1.478 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.026 10.613 3.903 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.451 8.295 0.603 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.333 10.444 1.816 1.00 0.00 H new ATOM 170 N CYS A 11 1.719 5.008 6.181 1.00 0.00 N ATOM 171 CA CYS A 11 1.784 4.827 7.622 1.00 0.00 C ATOM 172 C CYS A 11 2.978 3.924 7.938 1.00 0.00 C ATOM 173 O CYS A 11 3.223 3.598 9.098 1.00 0.00 O ATOM 174 CB CYS A 11 0.477 4.261 8.182 1.00 0.00 C ATOM 175 SG CYS A 11 0.313 2.496 7.726 1.00 0.00 S ATOM 0 H CYS A 11 1.560 4.144 5.662 1.00 0.00 H new ATOM 0 HA CYS A 11 1.921 5.794 8.107 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.460 4.368 9.267 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.370 4.826 7.793 1.00 0.00 H new ATOM 0 HG CYS A 11 -0.365 1.872 8.643 1.00 0.00 H new ATOM 180 N LYS A 12 3.830 3.587 6.960 1.00 0.00 N ATOM 181 CA LYS A 12 5.006 2.687 7.104 1.00 0.00 C ATOM 182 C LYS A 12 4.739 1.265 7.667 1.00 0.00 C ATOM 183 O LYS A 12 5.663 0.543 8.037 1.00 0.00 O ATOM 184 CB LYS A 12 6.109 3.386 7.912 1.00 0.00 C ATOM 185 CG LYS A 12 7.485 3.251 7.251 1.00 0.00 C ATOM 186 CD LYS A 12 7.748 4.334 6.194 1.00 0.00 C ATOM 187 CE LYS A 12 8.076 5.700 6.814 1.00 0.00 C ATOM 188 NZ LYS A 12 9.362 5.683 7.529 1.00 0.00 N ATOM 0 H LYS A 12 3.724 3.941 6.009 1.00 0.00 H new ATOM 0 HA LYS A 12 5.322 2.500 6.078 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.863 4.442 8.022 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.147 2.961 8.915 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.258 3.303 8.018 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.564 2.269 6.785 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.575 4.021 5.557 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.871 4.431 5.554 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.106 6.457 6.030 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.281 5.986 7.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.671 6.659 7.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.250 5.180 8.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 10.075 5.197 6.949 1.00 0.00 H new ATOM 202 N ARG A 13 3.489 0.814 7.565 1.00 0.00 N ATOM 203 CA ARG A 13 3.041 -0.530 8.000 1.00 0.00 C ATOM 204 C ARG A 13 3.749 -1.670 7.249 1.00 0.00 C ATOM 205 O ARG A 13 4.039 -1.539 6.066 1.00 0.00 O ATOM 206 CB ARG A 13 1.546 -0.640 7.725 1.00 0.00 C ATOM 207 CG ARG A 13 0.689 -0.849 8.972 1.00 0.00 C ATOM 208 CD ARG A 13 0.704 -2.298 9.458 1.00 0.00 C ATOM 209 NE ARG A 13 -0.432 -2.462 10.379 1.00 0.00 N ATOM 210 CZ ARG A 13 -0.833 -3.592 10.962 1.00 0.00 C ATOM 211 NH1 ARG A 13 -0.187 -4.742 10.815 1.00 0.00 N ATOM 212 NH2 ARG A 13 -1.910 -3.577 11.732 1.00 0.00 N ATOM 0 H ARG A 13 2.735 1.377 7.171 1.00 0.00 H new ATOM 0 HA ARG A 13 3.281 -0.633 9.058 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.214 0.267 7.219 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.375 -1.469 7.038 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.049 -0.198 9.769 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.338 -0.552 8.757 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.619 -2.986 8.617 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.643 -2.525 9.962 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.970 -1.622 10.594 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.652 -4.785 10.237 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.530 -5.583 11.280 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.423 -2.707 11.874 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.226 -4.435 12.183 1.00 0.00 H new ATOM 226 N GLU A 14 3.855 -2.818 7.911 1.00 0.00 N ATOM 227 CA GLU A 14 4.531 -4.006 7.350 1.00 0.00 C ATOM 228 C GLU A 14 3.611 -5.235 7.271 1.00 0.00 C ATOM 229 O GLU A 14 2.868 -5.524 8.210 1.00 0.00 O ATOM 230 CB GLU A 14 5.831 -4.294 8.124 1.00 0.00 C ATOM 231 CG GLU A 14 5.655 -4.602 9.622 1.00 0.00 C ATOM 232 CD GLU A 14 5.507 -6.089 9.985 1.00 0.00 C ATOM 233 OE1 GLU A 14 5.258 -6.920 9.080 1.00 0.00 O ATOM 234 OE2 GLU A 14 5.734 -6.384 11.177 1.00 0.00 O ATOM 0 H GLU A 14 3.480 -2.961 8.849 1.00 0.00 H new ATOM 0 HA GLU A 14 4.794 -3.779 6.317 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.334 -5.139 7.654 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.492 -3.433 8.023 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.513 -4.199 10.160 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.775 -4.070 9.982 1.00 0.00 H new ATOM 241 N PHE A 15 3.692 -5.900 6.122 1.00 0.00 N ATOM 242 CA PHE A 15 2.946 -7.138 5.789 1.00 0.00 C ATOM 243 C PHE A 15 3.451 -7.823 4.511 1.00 0.00 C ATOM 244 O PHE A 15 3.453 -7.250 3.426 1.00 0.00 O ATOM 245 CB PHE A 15 1.426 -6.910 5.664 1.00 0.00 C ATOM 246 CG PHE A 15 0.992 -5.537 5.128 1.00 0.00 C ATOM 247 CD1 PHE A 15 1.593 -4.976 4.002 1.00 0.00 C ATOM 248 CD2 PHE A 15 0.344 -4.703 6.028 1.00 0.00 C ATOM 249 CE1 PHE A 15 1.655 -3.600 3.844 1.00 0.00 C ATOM 250 CE2 PHE A 15 0.375 -3.328 5.856 1.00 0.00 C ATOM 251 CZ PHE A 15 1.060 -2.772 4.785 1.00 0.00 C ATOM 0 H PHE A 15 4.297 -5.591 5.361 1.00 0.00 H new ATOM 0 HA PHE A 15 3.135 -7.797 6.636 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.016 -7.679 5.010 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.975 -7.053 6.646 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.015 -5.620 3.245 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.187 -5.128 6.867 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.164 -3.174 2.992 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.136 -2.687 6.559 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.130 -1.699 4.684 1.00 0.00 H new ATOM 261 N ARG A 16 4.027 -9.007 4.673 1.00 0.00 N ATOM 262 CA ARG A 16 4.360 -9.861 3.509 1.00 0.00 C ATOM 263 C ARG A 16 3.099 -10.392 2.792 1.00 0.00 C ATOM 264 O ARG A 16 3.038 -10.436 1.563 1.00 0.00 O ATOM 265 CB ARG A 16 5.292 -10.997 3.950 1.00 0.00 C ATOM 266 CG ARG A 16 5.898 -11.728 2.749 1.00 0.00 C ATOM 267 CD ARG A 16 6.926 -12.773 3.180 1.00 0.00 C ATOM 268 NE ARG A 16 7.332 -13.589 2.019 1.00 0.00 N ATOM 269 CZ ARG A 16 6.626 -14.571 1.446 1.00 0.00 C ATOM 270 NH1 ARG A 16 5.515 -15.053 1.986 1.00 0.00 N ATOM 271 NH2 ARG A 16 7.098 -15.181 0.371 1.00 0.00 N ATOM 0 H ARG A 16 4.276 -9.405 5.579 1.00 0.00 H new ATOM 0 HA ARG A 16 4.883 -9.248 2.775 1.00 0.00 H new ATOM 0 HB2 ARG A 16 6.091 -10.592 4.571 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.737 -11.705 4.566 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.104 -12.212 2.180 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.371 -11.005 2.085 1.00 0.00 H new ATOM 0 HD2 ARG A 16 7.798 -12.281 3.612 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.504 -13.413 3.955 1.00 0.00 H new ATOM 0 HE ARG A 16 8.244 -13.383 1.612 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.171 -14.675 2.869 1.00 0.00 H new ATOM 0 HH12 ARG A 16 5.004 -15.802 1.519 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.998 -14.903 -0.019 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.562 -15.930 -0.067 1.00 0.00 H new ATOM 285 N SER A 17 2.062 -10.668 3.580 1.00 0.00 N ATOM 286 CA SER A 17 0.776 -11.225 3.114 1.00 0.00 C ATOM 287 C SER A 17 -0.119 -10.202 2.397 1.00 0.00 C ATOM 288 O SER A 17 -0.652 -9.266 2.992 1.00 0.00 O ATOM 289 CB SER A 17 0.033 -11.874 4.292 1.00 0.00 C ATOM 290 OG SER A 17 -0.024 -10.976 5.406 1.00 0.00 O ATOM 0 H SER A 17 2.085 -10.510 4.587 1.00 0.00 H new ATOM 0 HA SER A 17 1.014 -11.980 2.365 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.977 -12.148 3.986 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.538 -12.795 4.585 1.00 0.00 H new ATOM 0 HG SER A 17 -0.502 -11.404 6.147 1.00 0.00 H new ATOM 296 N ALA A 18 -0.333 -10.472 1.110 1.00 0.00 N ATOM 297 CA ALA A 18 -1.222 -9.679 0.230 1.00 0.00 C ATOM 298 C ALA A 18 -2.614 -9.359 0.806 1.00 0.00 C ATOM 299 O ALA A 18 -3.092 -8.234 0.660 1.00 0.00 O ATOM 300 CB ALA A 18 -1.371 -10.398 -1.116 1.00 0.00 C ATOM 0 H ALA A 18 0.108 -11.258 0.632 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.735 -8.710 0.120 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.025 -9.818 -1.768 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.392 -10.502 -1.583 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.803 -11.386 -0.955 1.00 0.00 H new ATOM 306 N GLN A 19 -3.184 -10.306 1.558 1.00 0.00 N ATOM 307 CA GLN A 19 -4.452 -10.120 2.300 1.00 0.00 C ATOM 308 C GLN A 19 -4.457 -8.898 3.240 1.00 0.00 C ATOM 309 O GLN A 19 -5.238 -7.968 3.026 1.00 0.00 O ATOM 310 CB GLN A 19 -4.875 -11.422 3.012 1.00 0.00 C ATOM 311 CG GLN A 19 -3.802 -12.128 3.860 1.00 0.00 C ATOM 312 CD GLN A 19 -4.011 -12.000 5.375 1.00 0.00 C ATOM 313 OE1 GLN A 19 -4.290 -10.946 5.925 1.00 0.00 O ATOM 314 NE2 GLN A 19 -3.746 -13.064 6.099 1.00 0.00 N ATOM 0 H GLN A 19 -2.780 -11.235 1.675 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.211 -9.888 1.553 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -5.724 -11.196 3.657 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.227 -12.124 2.256 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -3.784 -13.185 3.595 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.825 -11.718 3.604 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -3.513 -13.946 5.643 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -3.774 -13.008 7.117 1.00 0.00 H new ATOM 323 N ALA A 20 -3.376 -8.778 4.010 1.00 0.00 N ATOM 324 CA ALA A 20 -3.143 -7.652 4.931 1.00 0.00 C ATOM 325 C ALA A 20 -2.749 -6.349 4.213 1.00 0.00 C ATOM 326 O ALA A 20 -3.041 -5.272 4.717 1.00 0.00 O ATOM 327 CB ALA A 20 -2.083 -8.054 5.960 1.00 0.00 C ATOM 0 H ALA A 20 -2.624 -9.467 4.016 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.087 -7.437 5.432 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -1.907 -7.224 6.644 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.432 -8.920 6.522 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.155 -8.305 5.447 1.00 0.00 H new ATOM 333 N LEU A 21 -2.143 -6.469 3.032 1.00 0.00 N ATOM 334 CA LEU A 21 -1.742 -5.335 2.170 1.00 0.00 C ATOM 335 C LEU A 21 -2.962 -4.659 1.509 1.00 0.00 C ATOM 336 O LEU A 21 -3.240 -3.486 1.761 1.00 0.00 O ATOM 337 CB LEU A 21 -0.794 -5.859 1.082 1.00 0.00 C ATOM 338 CG LEU A 21 0.215 -4.898 0.424 1.00 0.00 C ATOM 339 CD1 LEU A 21 0.549 -5.459 -0.957 1.00 0.00 C ATOM 340 CD2 LEU A 21 -0.193 -3.422 0.313 1.00 0.00 C ATOM 0 H LEU A 21 -1.907 -7.376 2.630 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.246 -4.587 2.789 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.226 -6.683 1.514 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.410 -6.279 0.287 1.00 0.00 H new ATOM 0 HG LEU A 21 1.073 -4.862 1.095 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.263 -4.802 -1.454 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.983 -6.453 -0.851 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.361 -5.523 -1.554 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.606 -2.859 -0.168 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.103 -3.340 -0.281 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.372 -3.018 1.309 1.00 0.00 H new ATOM 352 N GLY A 22 -3.702 -5.434 0.697 1.00 0.00 N ATOM 353 CA GLY A 22 -4.841 -4.939 -0.110 1.00 0.00 C ATOM 354 C GLY A 22 -5.906 -4.225 0.738 1.00 0.00 C ATOM 355 O GLY A 22 -6.165 -3.035 0.548 1.00 0.00 O ATOM 0 H GLY A 22 -3.528 -6.432 0.578 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.470 -4.253 -0.872 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.301 -5.777 -0.633 1.00 0.00 H new ATOM 359 N GLY A 23 -6.330 -4.934 1.793 1.00 0.00 N ATOM 360 CA GLY A 23 -7.256 -4.388 2.807 1.00 0.00 C ATOM 361 C GLY A 23 -6.715 -3.135 3.521 1.00 0.00 C ATOM 362 O GLY A 23 -7.473 -2.209 3.805 1.00 0.00 O ATOM 0 H GLY A 23 -6.045 -5.897 1.971 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.204 -4.143 2.328 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.464 -5.158 3.550 1.00 0.00 H new ATOM 366 N HIS A 24 -5.390 -3.046 3.652 1.00 0.00 N ATOM 367 CA HIS A 24 -4.767 -1.995 4.440 1.00 0.00 C ATOM 368 C HIS A 24 -4.882 -0.660 3.701 1.00 0.00 C ATOM 369 O HIS A 24 -5.015 0.390 4.325 1.00 0.00 O ATOM 370 CB HIS A 24 -3.322 -2.360 4.785 1.00 0.00 C ATOM 371 CG HIS A 24 -2.499 -1.201 5.292 1.00 0.00 C ATOM 372 ND1 HIS A 24 -2.786 -0.534 6.469 1.00 0.00 N ATOM 373 CD2 HIS A 24 -1.395 -0.592 4.767 1.00 0.00 C ATOM 374 CE1 HIS A 24 -1.891 0.427 6.638 1.00 0.00 C ATOM 375 NE2 HIS A 24 -1.030 0.389 5.579 1.00 0.00 N ATOM 0 H HIS A 24 -4.731 -3.693 3.219 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.291 -1.889 5.390 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.327 -3.146 5.540 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.841 -2.773 3.898 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -3.558 -0.747 7.101 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.903 -0.864 3.845 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -1.849 1.118 7.467 1.00 0.00 H new ATOM 383 N MET A 25 -4.651 -0.712 2.387 1.00 0.00 N ATOM 384 CA MET A 25 -4.806 0.462 1.508 1.00 0.00 C ATOM 385 C MET A 25 -6.244 1.010 1.512 1.00 0.00 C ATOM 386 O MET A 25 -6.430 2.223 1.567 1.00 0.00 O ATOM 387 CB MET A 25 -4.359 0.127 0.084 1.00 0.00 C ATOM 388 CG MET A 25 -3.443 1.230 -0.460 1.00 0.00 C ATOM 389 SD MET A 25 -4.230 2.881 -0.581 1.00 0.00 S ATOM 390 CE MET A 25 -2.796 3.915 -0.359 1.00 0.00 C ATOM 0 H MET A 25 -4.354 -1.558 1.901 1.00 0.00 H new ATOM 0 HA MET A 25 -4.165 1.249 1.905 1.00 0.00 H new ATOM 0 HB2 MET A 25 -3.834 -0.828 0.076 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.230 0.017 -0.562 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.566 1.306 0.182 1.00 0.00 H new ATOM 0 HG3 MET A 25 -3.090 0.937 -1.449 1.00 0.00 H new ATOM 0 HE1 MET A 25 -3.092 4.963 -0.404 1.00 0.00 H new ATOM 0 HE2 MET A 25 -2.344 3.707 0.611 1.00 0.00 H new ATOM 0 HE3 MET A 25 -2.073 3.708 -1.148 1.00 0.00 H new ATOM 400 N ASN A 26 -7.221 0.111 1.641 1.00 0.00 N ATOM 401 CA ASN A 26 -8.649 0.470 1.773 1.00 0.00 C ATOM 402 C ASN A 26 -8.938 1.372 2.993 1.00 0.00 C ATOM 403 O ASN A 26 -9.671 2.348 2.859 1.00 0.00 O ATOM 404 CB ASN A 26 -9.488 -0.815 1.792 1.00 0.00 C ATOM 405 CG ASN A 26 -10.994 -0.564 1.933 1.00 0.00 C ATOM 406 OD1 ASN A 26 -11.582 -0.701 2.995 1.00 0.00 O ATOM 407 ND2 ASN A 26 -11.648 -0.232 0.844 1.00 0.00 N ATOM 0 H ASN A 26 -7.051 -0.895 1.658 1.00 0.00 H new ATOM 0 HA ASN A 26 -8.930 1.071 0.909 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.306 -1.371 0.873 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.154 -1.444 2.617 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.657 -0.086 0.880 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.147 -0.120 -0.038 1.00 0.00 H new ATOM 414 N VAL A 27 -8.283 1.104 4.126 1.00 0.00 N ATOM 415 CA VAL A 27 -8.401 1.976 5.318 1.00 0.00 C ATOM 416 C VAL A 27 -7.846 3.404 5.096 1.00 0.00 C ATOM 417 O VAL A 27 -8.307 4.350 5.733 1.00 0.00 O ATOM 418 CB VAL A 27 -7.884 1.280 6.600 1.00 0.00 C ATOM 419 CG1 VAL A 27 -6.372 1.356 6.835 1.00 0.00 C ATOM 420 CG2 VAL A 27 -8.657 1.779 7.823 1.00 0.00 C ATOM 0 H VAL A 27 -7.669 0.300 4.252 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.467 2.136 5.483 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.074 0.219 6.440 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.121 0.836 7.760 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.850 0.886 6.001 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.068 2.400 6.911 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.283 1.281 8.718 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.523 2.856 7.924 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.717 1.556 7.700 1.00 0.00 H new ATOM 430 N HIS A 28 -6.899 3.552 4.164 1.00 0.00 N ATOM 431 CA HIS A 28 -6.353 4.836 3.764 1.00 0.00 C ATOM 432 C HIS A 28 -7.299 5.511 2.770 1.00 0.00 C ATOM 433 O HIS A 28 -6.914 5.803 1.638 1.00 0.00 O ATOM 434 CB HIS A 28 -4.933 4.677 3.217 1.00 0.00 C ATOM 435 CG HIS A 28 -3.947 4.125 4.218 1.00 0.00 C ATOM 436 ND1 HIS A 28 -3.472 4.866 5.289 1.00 0.00 N ATOM 437 CD2 HIS A 28 -3.350 2.903 4.301 1.00 0.00 C ATOM 438 CE1 HIS A 28 -2.630 4.108 5.977 1.00 0.00 C ATOM 439 NE2 HIS A 28 -2.555 2.894 5.364 1.00 0.00 N ATOM 0 H HIS A 28 -6.489 2.764 3.663 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.274 5.487 4.635 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.961 4.018 2.349 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.578 5.647 2.870 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.727 5.829 5.510 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.499 2.080 3.617 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -2.096 4.402 6.869 1.00 0.00 H new ATOM 447 N ARG A 29 -8.595 5.513 3.103 1.00 0.00 N ATOM 448 CA ARG A 29 -9.707 6.108 2.324 1.00 0.00 C ATOM 449 C ARG A 29 -11.033 6.140 3.098 1.00 0.00 C ATOM 450 O ARG A 29 -11.713 5.133 3.293 1.00 0.00 O ATOM 451 CB ARG A 29 -9.936 5.411 0.971 1.00 0.00 C ATOM 452 CG ARG A 29 -9.271 6.206 -0.155 1.00 0.00 C ATOM 453 CD ARG A 29 -8.963 5.323 -1.363 1.00 0.00 C ATOM 454 NE ARG A 29 -7.951 6.009 -2.183 1.00 0.00 N ATOM 455 CZ ARG A 29 -7.229 5.481 -3.174 1.00 0.00 C ATOM 456 NH1 ARG A 29 -7.275 4.190 -3.472 1.00 0.00 N ATOM 457 NH2 ARG A 29 -6.346 6.233 -3.814 1.00 0.00 N ATOM 0 H ARG A 29 -8.922 5.079 3.966 1.00 0.00 H new ATOM 0 HA ARG A 29 -9.385 7.133 2.139 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.529 4.400 1.001 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -11.005 5.319 0.778 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -9.925 7.024 -0.459 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -8.348 6.655 0.212 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -8.595 4.350 -1.039 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.867 5.144 -1.945 1.00 0.00 H new ATOM 0 HE ARG A 29 -7.784 6.993 -1.971 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -7.877 3.564 -2.937 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -6.709 3.823 -4.237 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.221 7.210 -3.549 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -5.791 5.835 -4.572 1.00 0.00 H new ATOM 471 N ARG A 30 -11.280 7.307 3.683 1.00 0.00 N ATOM 472 CA ARG A 30 -12.580 7.661 4.287 1.00 0.00 C ATOM 473 C ARG A 30 -13.700 7.760 3.235 1.00 0.00 C ATOM 474 O ARG A 30 -13.446 7.798 2.029 1.00 0.00 O ATOM 475 CB ARG A 30 -12.449 8.989 5.048 1.00 0.00 C ATOM 476 CG ARG A 30 -12.158 8.837 6.547 1.00 0.00 C ATOM 477 CD ARG A 30 -10.832 8.139 6.875 1.00 0.00 C ATOM 478 NE ARG A 30 -10.536 8.217 8.319 1.00 0.00 N ATOM 479 CZ ARG A 30 -11.168 7.609 9.330 1.00 0.00 C ATOM 480 NH1 ARG A 30 -12.083 6.664 9.142 1.00 0.00 N ATOM 481 NH2 ARG A 30 -10.780 7.842 10.574 1.00 0.00 N ATOM 0 H ARG A 30 -10.583 8.048 3.757 1.00 0.00 H new ATOM 0 HA ARG A 30 -12.856 6.864 4.977 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.651 9.576 4.594 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -13.372 9.556 4.926 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -12.155 9.826 7.005 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -12.972 8.276 7.006 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.880 7.095 6.566 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.024 8.602 6.309 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.749 8.811 8.580 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -12.330 6.374 8.196 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.539 6.229 9.944 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.005 8.480 10.756 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.256 7.383 11.351 1.00 0.00 H new ATOM 495 N ASP A 31 -14.941 7.758 3.730 1.00 0.00 N ATOM 496 CA ASP A 31 -16.172 7.935 2.924 1.00 0.00 C ATOM 497 C ASP A 31 -16.160 9.265 2.147 1.00 0.00 C ATOM 498 O ASP A 31 -16.512 10.317 2.674 1.00 0.00 O ATOM 499 CB ASP A 31 -17.419 7.807 3.820 1.00 0.00 C ATOM 500 CG ASP A 31 -17.479 8.811 4.982 1.00 0.00 C ATOM 501 OD1 ASP A 31 -16.698 8.601 5.938 1.00 0.00 O ATOM 502 OD2 ASP A 31 -18.356 9.698 4.931 1.00 0.00 O ATOM 0 H ASP A 31 -15.132 7.631 4.724 1.00 0.00 H new ATOM 0 HA ASP A 31 -16.207 7.141 2.178 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -18.308 7.933 3.202 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -17.455 6.797 4.228 1.00 0.00 H new ATOM 507 N ARG A 32 -15.651 9.166 0.917 1.00 0.00 N ATOM 508 CA ARG A 32 -15.294 10.319 0.060 1.00 0.00 C ATOM 509 C ARG A 32 -14.902 9.888 -1.365 1.00 0.00 C ATOM 510 O ARG A 32 -15.396 10.453 -2.339 1.00 0.00 O ATOM 511 CB ARG A 32 -14.119 11.065 0.715 1.00 0.00 C ATOM 512 CG ARG A 32 -14.351 12.576 0.781 1.00 0.00 C ATOM 513 CD ARG A 32 -13.963 13.296 -0.511 1.00 0.00 C ATOM 514 NE ARG A 32 -12.494 13.298 -0.648 1.00 0.00 N ATOM 515 CZ ARG A 32 -11.789 13.814 -1.654 1.00 0.00 C ATOM 516 NH1 ARG A 32 -12.362 14.462 -2.659 1.00 0.00 N ATOM 517 NH2 ARG A 32 -10.469 13.733 -1.644 1.00 0.00 N ATOM 0 H ARG A 32 -15.468 8.267 0.472 1.00 0.00 H new ATOM 0 HA ARG A 32 -16.168 10.964 -0.029 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -13.964 10.680 1.723 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -13.207 10.864 0.153 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -15.402 12.768 0.996 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -13.776 12.991 1.609 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -14.419 12.800 -1.368 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -14.340 14.319 -0.498 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.964 12.859 0.105 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -13.375 14.579 -2.679 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -11.790 14.844 -3.412 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -9.992 13.276 -0.867 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -9.928 14.128 -2.413 1.00 0.00 H new ATOM 531 N ALA A 33 -14.043 8.864 -1.461 1.00 0.00 N ATOM 532 CA ALA A 33 -13.564 8.232 -2.715 1.00 0.00 C ATOM 533 C ALA A 33 -12.716 9.133 -3.635 1.00 0.00 C ATOM 534 O ALA A 33 -11.522 8.884 -3.772 1.00 0.00 O ATOM 535 CB ALA A 33 -14.694 7.535 -3.487 1.00 0.00 C ATOM 0 H ALA A 33 -13.640 8.427 -0.632 1.00 0.00 H new ATOM 0 HA ALA A 33 -12.867 7.470 -2.367 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -14.292 7.089 -4.396 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -15.134 6.756 -2.864 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -15.460 8.265 -3.749 1.00 0.00 H new ATOM 541 N ARG A 34 -13.323 10.193 -4.179 1.00 0.00 N ATOM 542 CA ARG A 34 -12.670 11.146 -5.108 1.00 0.00 C ATOM 543 C ARG A 34 -13.573 12.331 -5.505 1.00 0.00 C ATOM 544 O ARG A 34 -13.120 13.472 -5.503 1.00 0.00 O ATOM 545 CB ARG A 34 -12.197 10.457 -6.400 1.00 0.00 C ATOM 546 CG ARG A 34 -10.919 11.115 -6.927 1.00 0.00 C ATOM 547 CD ARG A 34 -10.492 10.514 -8.266 1.00 0.00 C ATOM 548 NE ARG A 34 -10.925 11.390 -9.371 1.00 0.00 N ATOM 549 CZ ARG A 34 -10.806 11.133 -10.674 1.00 0.00 C ATOM 550 NH1 ARG A 34 -10.432 9.945 -11.133 1.00 0.00 N ATOM 551 NH2 ARG A 34 -11.150 12.052 -11.563 1.00 0.00 N ATOM 0 H ARG A 34 -14.298 10.424 -3.989 1.00 0.00 H new ATOM 0 HA ARG A 34 -11.816 11.529 -4.549 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -12.015 9.399 -6.209 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -12.980 10.514 -7.156 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -11.081 12.187 -7.043 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -10.117 10.991 -6.199 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -9.409 10.391 -8.291 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -10.928 9.522 -8.385 1.00 0.00 H new ATOM 0 HE ARG A 34 -11.357 12.277 -9.114 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -10.224 9.189 -10.481 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -10.353 9.788 -12.138 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -11.506 12.956 -11.251 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -11.059 11.856 -12.560 1.00 0.00 H new ATOM 565 N LEU A 35 -14.794 12.018 -5.954 1.00 0.00 N ATOM 566 CA LEU A 35 -15.806 12.990 -6.431 1.00 0.00 C ATOM 567 C LEU A 35 -15.326 13.938 -7.547 1.00 0.00 C ATOM 568 O LEU A 35 -14.818 15.033 -7.312 1.00 0.00 O ATOM 569 CB LEU A 35 -16.451 13.765 -5.266 1.00 0.00 C ATOM 570 CG LEU A 35 -17.796 13.224 -4.751 1.00 0.00 C ATOM 571 CD1 LEU A 35 -18.879 13.273 -5.835 1.00 0.00 C ATOM 572 CD2 LEU A 35 -17.679 11.822 -4.145 1.00 0.00 C ATOM 0 H LEU A 35 -15.123 11.054 -6.000 1.00 0.00 H new ATOM 0 HA LEU A 35 -16.572 12.374 -6.902 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -15.747 13.781 -4.434 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -16.596 14.799 -5.581 1.00 0.00 H new ATOM 0 HG LEU A 35 -18.101 13.889 -3.943 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -19.814 12.883 -5.433 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -19.025 14.304 -6.157 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -18.569 12.667 -6.687 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -18.659 11.492 -3.799 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -17.309 11.129 -4.900 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -16.986 11.846 -3.304 1.00 0.00 H new ATOM 584 N ARG A 36 -15.610 13.517 -8.775 1.00 0.00 N ATOM 585 CA ARG A 36 -15.189 14.244 -9.989 1.00 0.00 C ATOM 586 C ARG A 36 -16.388 14.851 -10.743 1.00 0.00 C ATOM 587 O ARG A 36 -17.503 14.333 -10.691 1.00 0.00 O ATOM 588 CB ARG A 36 -14.378 13.314 -10.906 1.00 0.00 C ATOM 589 CG ARG A 36 -15.204 12.213 -11.587 1.00 0.00 C ATOM 590 CD ARG A 36 -14.343 11.271 -12.432 1.00 0.00 C ATOM 591 NE ARG A 36 -13.620 10.319 -11.567 1.00 0.00 N ATOM 592 CZ ARG A 36 -14.109 9.183 -11.057 1.00 0.00 C ATOM 593 NH1 ARG A 36 -15.354 8.780 -11.276 1.00 0.00 N ATOM 594 NH2 ARG A 36 -13.332 8.429 -10.295 1.00 0.00 N ATOM 0 H ARG A 36 -16.137 12.665 -8.967 1.00 0.00 H new ATOM 0 HA ARG A 36 -14.556 15.075 -9.678 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -13.893 13.915 -11.675 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -13.586 12.847 -10.320 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -15.730 11.635 -10.827 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -15.963 12.672 -12.220 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -14.972 10.727 -13.136 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -13.631 11.849 -13.021 1.00 0.00 H new ATOM 0 HE ARG A 36 -12.654 10.549 -11.335 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -15.979 9.344 -11.853 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -15.687 7.906 -10.868 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -12.372 8.717 -10.103 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -13.693 7.561 -9.900 1.00 0.00 H new ATOM 608 N LEU A 37 -16.116 15.942 -11.453 1.00 0.00 N ATOM 609 CA LEU A 37 -17.096 16.579 -12.366 1.00 0.00 C ATOM 610 C LEU A 37 -17.529 15.653 -13.524 1.00 0.00 C ATOM 611 O LEU A 37 -16.660 14.894 -14.011 1.00 99.99 O ATOM 612 CB LEU A 37 -16.477 17.876 -12.907 1.00 0.00 C ATOM 613 CG LEU A 37 -17.430 18.730 -13.758 1.00 0.00 C ATOM 614 CD1 LEU A 37 -18.546 19.354 -12.914 1.00 0.00 C ATOM 615 CD2 LEU A 37 -16.639 19.811 -14.496 1.00 0.00 C ATOM 0 H LEU A 37 -15.215 16.419 -11.421 1.00 0.00 H new ATOM 0 HA LEU A 37 -18.004 16.793 -11.802 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -16.126 18.474 -12.066 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -15.602 17.624 -13.506 1.00 0.00 H new ATOM 0 HG LEU A 37 -17.909 18.076 -14.487 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -19.197 19.949 -13.554 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -19.128 18.564 -12.439 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -18.108 19.993 -12.147 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -17.320 20.413 -15.098 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -16.133 20.450 -13.772 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -15.900 19.342 -15.145 1.00 0.00 H new HETATM 627 N NH2 A 38 -18.762 15.664 -13.983 1.00 0.00 N TER 630 NH2 A 38 HETATM 631 ZN ZN A 64 0.000 0.000 0.000 1.00 0.35 ZN