USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 272 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 NoAdj-H: A 27 HIS HE2 : A 27 HIS NE2 : A 37 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -109:sc= 0.0219 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 36:sc= 1.19 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0518 USER MOD Single : A 28 GLN : amide:sc= -0.0986 K(o=-0.099,f=-1.6!) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.033 11.012 -0.503 1.00 1.00 N ATOM 2 CA GLY A 1 -8.629 12.302 -1.127 1.00 1.00 C ATOM 3 C GLY A 1 -7.889 13.206 -0.160 1.00 1.00 C ATOM 4 O GLY A 1 -8.134 13.170 1.045 1.00 1.00 O ATOM 0 H1 GLY A 1 -8.455 10.241 -0.895 1.00 1.00 H new ATOM 0 H2 GLY A 1 -8.890 11.064 0.526 1.00 1.00 H new ATOM 0 H3 GLY A 1 -10.037 10.829 -0.704 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -7.995 12.102 -1.991 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -9.516 12.817 -1.496 1.00 1.00 H new ATOM 10 N SER A 2 -6.981 14.019 -0.691 1.00 1.00 N ATOM 11 CA SER A 2 -6.203 14.936 0.134 1.00 1.00 C ATOM 12 C SER A 2 -5.374 14.173 1.162 1.00 1.00 C ATOM 13 O SER A 2 -5.541 12.966 1.335 1.00 1.00 O ATOM 14 CB SER A 2 -7.126 15.929 0.843 1.00 1.00 C ATOM 15 OG SER A 2 -7.281 17.114 0.083 1.00 1.00 O ATOM 0 H SER A 2 -6.766 14.061 -1.687 1.00 1.00 H new ATOM 0 HA SER A 2 -5.525 15.485 -0.520 1.00 1.00 H new ATOM 0 HB2 SER A 2 -8.100 15.470 1.009 1.00 1.00 H new ATOM 0 HB3 SER A 2 -6.718 16.173 1.824 1.00 1.00 H new ATOM 0 HG SER A 2 -7.877 17.731 0.557 1.00 1.00 H new ATOM 21 N LEU A 3 -4.478 14.884 1.839 1.00 1.00 N ATOM 22 CA LEU A 3 -3.622 14.273 2.849 1.00 1.00 C ATOM 23 C LEU A 3 -4.439 13.831 4.058 1.00 1.00 C ATOM 24 O LEU A 3 -5.646 14.065 4.125 1.00 1.00 O ATOM 25 CB LEU A 3 -2.534 15.254 3.287 1.00 1.00 C ATOM 26 CG LEU A 3 -3.046 16.597 3.812 1.00 1.00 C ATOM 27 CD1 LEU A 3 -2.218 17.057 5.003 1.00 1.00 C ATOM 28 CD2 LEU A 3 -3.022 17.644 2.708 1.00 1.00 C ATOM 0 H LEU A 3 -4.326 15.884 1.706 1.00 1.00 H new ATOM 0 HA LEU A 3 -3.153 13.394 2.408 1.00 1.00 H new ATOM 0 HB2 LEU A 3 -1.933 14.783 4.064 1.00 1.00 H new ATOM 0 HB3 LEU A 3 -1.872 15.440 2.441 1.00 1.00 H new ATOM 0 HG LEU A 3 -4.077 16.467 4.142 1.00 1.00 H new ATOM 0 HD11 LEU A 3 -2.597 18.014 5.362 1.00 1.00 H new ATOM 0 HD12 LEU A 3 -2.286 16.317 5.801 1.00 1.00 H new ATOM 0 HD13 LEU A 3 -1.177 17.170 4.700 1.00 1.00 H new ATOM 0 HD21 LEU A 3 -3.389 18.593 3.099 1.00 1.00 H new ATOM 0 HD22 LEU A 3 -2.001 17.770 2.349 1.00 1.00 H new ATOM 0 HD23 LEU A 3 -3.659 17.320 1.885 1.00 1.00 H new ATOM 40 N LEU A 4 -3.772 13.189 5.012 1.00 1.00 N ATOM 41 CA LEU A 4 -4.437 12.713 6.221 1.00 1.00 C ATOM 42 C LEU A 4 -5.544 11.721 5.879 1.00 1.00 C ATOM 43 O LEU A 4 -6.553 11.637 6.579 1.00 1.00 O ATOM 44 CB LEU A 4 -5.011 13.893 7.011 1.00 1.00 C ATOM 45 CG LEU A 4 -4.524 14.002 8.457 1.00 1.00 C ATOM 46 CD1 LEU A 4 -4.759 12.695 9.200 1.00 1.00 C ATOM 47 CD2 LEU A 4 -3.050 14.380 8.495 1.00 1.00 C ATOM 0 H LEU A 4 -2.773 12.986 4.972 1.00 1.00 H new ATOM 0 HA LEU A 4 -3.697 12.201 6.837 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -4.761 14.816 6.489 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -6.098 13.814 7.015 1.00 1.00 H new ATOM 0 HG LEU A 4 -5.094 14.787 8.954 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -4.406 12.792 10.227 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -5.824 12.464 9.202 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -4.215 11.891 8.704 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -2.720 14.453 9.531 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -2.465 13.617 7.981 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -2.908 15.341 8.000 1.00 1.00 H new ATOM 59 N LYS A 5 -5.349 10.974 4.797 1.00 1.00 N ATOM 60 CA LYS A 5 -6.332 9.987 4.362 1.00 1.00 C ATOM 61 C LYS A 5 -5.767 9.113 3.244 1.00 1.00 C ATOM 62 O LYS A 5 -4.959 9.570 2.437 1.00 1.00 O ATOM 63 CB LYS A 5 -7.608 10.686 3.887 1.00 1.00 C ATOM 64 CG LYS A 5 -8.733 10.661 4.910 1.00 1.00 C ATOM 65 CD LYS A 5 -9.788 9.621 4.559 1.00 1.00 C ATOM 66 CE LYS A 5 -9.969 8.610 5.680 1.00 1.00 C ATOM 67 NZ LYS A 5 -10.891 7.506 5.287 1.00 1.00 N ATOM 0 H LYS A 5 -4.520 11.033 4.206 1.00 1.00 H new ATOM 0 HA LYS A 5 -6.571 9.347 5.211 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -7.375 11.722 3.641 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -7.953 10.210 2.969 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -8.323 10.445 5.897 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -9.197 11.646 4.966 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -10.737 10.118 4.359 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -9.500 9.103 3.644 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -9.000 8.194 5.954 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -10.361 9.114 6.564 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -10.989 6.837 6.078 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -11.824 7.900 5.050 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -10.505 7.009 4.459 1.00 1.00 H new ATOM 81 N PRO A 6 -6.189 7.837 3.183 1.00 1.00 N ATOM 82 CA PRO A 6 -5.721 6.900 2.158 1.00 1.00 C ATOM 83 C PRO A 6 -6.278 7.227 0.777 1.00 1.00 C ATOM 84 O PRO A 6 -7.337 7.844 0.654 1.00 1.00 O ATOM 85 CB PRO A 6 -6.250 5.550 2.642 1.00 1.00 C ATOM 86 CG PRO A 6 -7.451 5.886 3.456 1.00 1.00 C ATOM 87 CD PRO A 6 -7.152 7.209 4.108 1.00 1.00 C ATOM 0 HA PRO A 6 -4.638 6.931 2.042 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -6.508 4.902 1.804 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -5.504 5.022 3.236 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -8.341 5.952 2.830 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -7.643 5.117 4.204 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -8.052 7.813 4.222 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -6.727 7.079 5.103 1.00 1.00 H new ATOM 95 N ALA A 7 -5.559 6.809 -0.261 1.00 1.00 N ATOM 96 CA ALA A 7 -5.982 7.058 -1.633 1.00 1.00 C ATOM 97 C ALA A 7 -5.236 6.154 -2.610 1.00 1.00 C ATOM 98 O ALA A 7 -4.041 5.905 -2.452 1.00 1.00 O ATOM 99 CB ALA A 7 -5.766 8.518 -1.996 1.00 1.00 C ATOM 0 H ALA A 7 -4.681 6.297 -0.177 1.00 1.00 H new ATOM 0 HA ALA A 7 -7.046 6.830 -1.705 1.00 1.00 H new ATOM 0 HB1 ALA A 7 -6.087 8.689 -3.024 1.00 1.00 H new ATOM 0 HB2 ALA A 7 -6.348 9.150 -1.325 1.00 1.00 H new ATOM 0 HB3 ALA A 7 -4.708 8.764 -1.900 1.00 1.00 H new ATOM 105 N ARG A 8 -5.949 5.669 -3.621 1.00 1.00 N ATOM 106 CA ARG A 8 -5.357 4.795 -4.628 1.00 1.00 C ATOM 107 C ARG A 8 -4.878 3.487 -4.005 1.00 1.00 C ATOM 108 O ARG A 8 -4.093 3.490 -3.057 1.00 1.00 O ATOM 109 CB ARG A 8 -4.189 5.501 -5.322 1.00 1.00 C ATOM 110 CG ARG A 8 -4.028 5.117 -6.785 1.00 1.00 C ATOM 111 CD ARG A 8 -4.413 6.261 -7.712 1.00 1.00 C ATOM 112 NE ARG A 8 -3.385 6.521 -8.717 1.00 1.00 N ATOM 113 CZ ARG A 8 -2.262 7.194 -8.473 1.00 1.00 C ATOM 114 NH1 ARG A 8 -2.017 7.675 -7.260 1.00 1.00 N ATOM 115 NH2 ARG A 8 -1.379 7.386 -9.445 1.00 1.00 N ATOM 0 H ARG A 8 -6.939 5.867 -3.765 1.00 1.00 H new ATOM 0 HA ARG A 8 -6.125 4.563 -5.366 1.00 1.00 H new ATOM 0 HB2 ARG A 8 -4.334 6.579 -5.252 1.00 1.00 H new ATOM 0 HB3 ARG A 8 -3.267 5.268 -4.790 1.00 1.00 H new ATOM 0 HG2 ARG A 8 -2.994 4.828 -6.974 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -4.647 4.247 -7.003 1.00 1.00 H new ATOM 0 HD2 ARG A 8 -5.354 6.024 -8.209 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -4.581 7.163 -7.124 1.00 1.00 H new ATOM 0 HE ARG A 8 -3.536 6.166 -9.661 1.00 1.00 H new ATOM 0 HH11 ARG A 8 -2.691 7.530 -6.508 1.00 1.00 H new ATOM 0 HH12 ARG A 8 -1.155 8.190 -7.080 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -1.560 7.018 -10.379 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -0.519 7.901 -9.258 1.00 1.00 H new ATOM 129 N PHE A 9 -5.350 2.369 -4.550 1.00 1.00 N ATOM 130 CA PHE A 9 -4.963 1.052 -4.051 1.00 1.00 C ATOM 131 C PHE A 9 -3.994 0.378 -5.017 1.00 1.00 C ATOM 132 O PHE A 9 -4.342 -0.592 -5.689 1.00 1.00 O ATOM 133 CB PHE A 9 -6.195 0.163 -3.835 1.00 1.00 C ATOM 134 CG PHE A 9 -7.351 0.478 -4.745 1.00 1.00 C ATOM 135 CD1 PHE A 9 -7.204 0.412 -6.123 1.00 1.00 C ATOM 136 CD2 PHE A 9 -8.582 0.836 -4.223 1.00 1.00 C ATOM 137 CE1 PHE A 9 -8.266 0.699 -6.961 1.00 1.00 C ATOM 138 CE2 PHE A 9 -9.647 1.124 -5.055 1.00 1.00 C ATOM 139 CZ PHE A 9 -9.489 1.055 -6.426 1.00 1.00 C ATOM 0 H PHE A 9 -6.000 2.348 -5.336 1.00 1.00 H new ATOM 0 HA PHE A 9 -4.465 1.190 -3.091 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -5.907 -0.878 -3.979 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -6.524 0.263 -2.801 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -6.250 0.134 -6.546 1.00 1.00 H new ATOM 0 HD2 PHE A 9 -8.712 0.891 -3.152 1.00 1.00 H new ATOM 0 HE1 PHE A 9 -8.139 0.645 -8.032 1.00 1.00 H new ATOM 0 HE2 PHE A 9 -10.602 1.403 -4.634 1.00 1.00 H new ATOM 0 HZ PHE A 9 -10.320 1.279 -7.078 1.00 1.00 H new ATOM 149 N MET A 10 -2.775 0.903 -5.079 1.00 1.00 N ATOM 150 CA MET A 10 -1.750 0.364 -5.955 1.00 1.00 C ATOM 151 C MET A 10 -0.383 0.909 -5.565 1.00 1.00 C ATOM 152 O MET A 10 -0.216 2.111 -5.360 1.00 1.00 O ATOM 153 CB MET A 10 -2.058 0.714 -7.412 1.00 1.00 C ATOM 154 CG MET A 10 -1.143 0.023 -8.411 1.00 1.00 C ATOM 155 SD MET A 10 0.085 1.138 -9.116 1.00 1.00 S ATOM 156 CE MET A 10 1.085 -0.012 -10.056 1.00 1.00 C ATOM 0 H MET A 10 -2.475 1.707 -4.527 1.00 1.00 H new ATOM 0 HA MET A 10 -1.739 -0.721 -5.850 1.00 1.00 H new ATOM 0 HB2 MET A 10 -3.091 0.444 -7.631 1.00 1.00 H new ATOM 0 HB3 MET A 10 -1.976 1.793 -7.543 1.00 1.00 H new ATOM 0 HG2 MET A 10 -0.635 -0.806 -7.919 1.00 1.00 H new ATOM 0 HG3 MET A 10 -1.744 -0.403 -9.214 1.00 1.00 H new ATOM 0 HE1 MET A 10 1.891 0.528 -10.553 1.00 1.00 H new ATOM 0 HE2 MET A 10 1.509 -0.759 -9.385 1.00 1.00 H new ATOM 0 HE3 MET A 10 0.465 -0.506 -10.804 1.00 1.00 H new ATOM 166 N CYS A 11 0.588 0.017 -5.465 1.00 1.00 N ATOM 167 CA CYS A 11 1.948 0.403 -5.098 1.00 1.00 C ATOM 168 C CYS A 11 2.719 0.872 -6.328 1.00 1.00 C ATOM 169 O CYS A 11 3.418 0.090 -6.974 1.00 1.00 O ATOM 170 CB CYS A 11 2.677 -0.771 -4.438 1.00 1.00 C ATOM 171 SG CYS A 11 3.869 -0.279 -3.148 1.00 1.00 S ATOM 0 H CYS A 11 0.464 -0.982 -5.632 1.00 1.00 H new ATOM 0 HA CYS A 11 1.891 1.226 -4.385 1.00 1.00 H new ATOM 0 HB2 CYS A 11 1.939 -1.442 -3.998 1.00 1.00 H new ATOM 0 HB3 CYS A 11 3.203 -1.336 -5.207 1.00 1.00 H new ATOM 176 N LEU A 12 2.578 2.157 -6.649 1.00 1.00 N ATOM 177 CA LEU A 12 3.252 2.742 -7.808 1.00 1.00 C ATOM 178 C LEU A 12 4.741 2.401 -7.815 1.00 1.00 C ATOM 179 O LEU A 12 5.273 1.948 -8.827 1.00 1.00 O ATOM 180 CB LEU A 12 3.070 4.265 -7.842 1.00 1.00 C ATOM 181 CG LEU A 12 1.721 4.783 -7.338 1.00 1.00 C ATOM 182 CD1 LEU A 12 1.662 6.300 -7.442 1.00 1.00 C ATOM 183 CD2 LEU A 12 0.581 4.147 -8.120 1.00 1.00 C ATOM 0 H LEU A 12 2.002 2.814 -6.122 1.00 1.00 H new ATOM 0 HA LEU A 12 2.792 2.312 -8.698 1.00 1.00 H new ATOM 0 HB2 LEU A 12 3.860 4.720 -7.244 1.00 1.00 H new ATOM 0 HB3 LEU A 12 3.209 4.606 -8.868 1.00 1.00 H new ATOM 0 HG LEU A 12 1.613 4.506 -6.289 1.00 1.00 H new ATOM 0 HD11 LEU A 12 0.696 6.652 -7.080 1.00 1.00 H new ATOM 0 HD12 LEU A 12 2.457 6.737 -6.839 1.00 1.00 H new ATOM 0 HD13 LEU A 12 1.790 6.599 -8.482 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -0.371 4.526 -7.749 1.00 1.00 H new ATOM 0 HD22 LEU A 12 0.683 4.394 -9.177 1.00 1.00 H new ATOM 0 HD23 LEU A 12 0.614 3.065 -7.995 1.00 1.00 H new ATOM 195 N PRO A 13 5.438 2.615 -6.684 1.00 1.00 N ATOM 196 CA PRO A 13 6.865 2.328 -6.567 1.00 1.00 C ATOM 197 C PRO A 13 7.126 0.852 -6.283 1.00 1.00 C ATOM 198 O PRO A 13 7.838 0.505 -5.341 1.00 1.00 O ATOM 199 CB PRO A 13 7.315 3.198 -5.377 1.00 1.00 C ATOM 200 CG PRO A 13 6.087 3.901 -4.882 1.00 1.00 C ATOM 201 CD PRO A 13 4.908 3.148 -5.429 1.00 1.00 C ATOM 0 HA PRO A 13 7.405 2.545 -7.489 1.00 1.00 H new ATOM 0 HB2 PRO A 13 7.755 2.584 -4.591 1.00 1.00 H new ATOM 0 HB3 PRO A 13 8.076 3.915 -5.685 1.00 1.00 H new ATOM 0 HG2 PRO A 13 6.064 3.918 -3.792 1.00 1.00 H new ATOM 0 HG3 PRO A 13 6.073 4.938 -5.217 1.00 1.00 H new ATOM 0 HD2 PRO A 13 4.583 2.355 -4.755 1.00 1.00 H new ATOM 0 HD3 PRO A 13 4.049 3.799 -5.593 1.00 1.00 H new ATOM 209 N CYS A 14 6.535 -0.014 -7.100 1.00 1.00 N ATOM 210 CA CYS A 14 6.693 -1.449 -6.933 1.00 1.00 C ATOM 211 C CYS A 14 6.329 -2.189 -8.217 1.00 1.00 C ATOM 212 O CYS A 14 7.015 -3.126 -8.622 1.00 1.00 O ATOM 213 CB CYS A 14 5.809 -1.932 -5.786 1.00 1.00 C ATOM 214 SG CYS A 14 6.725 -2.472 -4.310 1.00 1.00 S ATOM 0 H CYS A 14 5.942 0.256 -7.885 1.00 1.00 H new ATOM 0 HA CYS A 14 7.737 -1.659 -6.702 1.00 1.00 H new ATOM 0 HB2 CYS A 14 5.129 -1.128 -5.503 1.00 1.00 H new ATOM 0 HB3 CYS A 14 5.194 -2.759 -6.140 1.00 1.00 H new ATOM 219 N GLY A 15 5.243 -1.759 -8.849 1.00 1.00 N ATOM 220 CA GLY A 15 4.799 -2.383 -10.072 1.00 1.00 C ATOM 221 C GLY A 15 3.879 -3.561 -9.822 1.00 1.00 C ATOM 222 O GLY A 15 3.869 -4.523 -10.589 1.00 1.00 O ATOM 0 H GLY A 15 4.662 -0.984 -8.530 1.00 1.00 H new ATOM 0 HA2 GLY A 15 4.281 -1.645 -10.685 1.00 1.00 H new ATOM 0 HA3 GLY A 15 5.666 -2.718 -10.641 1.00 1.00 H new ATOM 226 N ILE A 16 3.102 -3.483 -8.744 1.00 1.00 N ATOM 227 CA ILE A 16 2.174 -4.552 -8.395 1.00 1.00 C ATOM 228 C ILE A 16 0.859 -3.993 -7.862 1.00 1.00 C ATOM 229 O ILE A 16 0.754 -3.642 -6.687 1.00 1.00 O ATOM 230 CB ILE A 16 2.771 -5.499 -7.337 1.00 1.00 C ATOM 231 CG1 ILE A 16 4.202 -5.889 -7.712 1.00 1.00 C ATOM 232 CG2 ILE A 16 1.903 -6.739 -7.187 1.00 1.00 C ATOM 233 CD1 ILE A 16 4.892 -6.724 -6.656 1.00 1.00 C ATOM 0 H ILE A 16 3.098 -2.692 -8.100 1.00 1.00 H new ATOM 0 HA ILE A 16 1.988 -5.110 -9.312 1.00 1.00 H new ATOM 0 HB ILE A 16 2.797 -4.977 -6.381 1.00 1.00 H new ATOM 0 HG12 ILE A 16 4.186 -6.444 -8.650 1.00 1.00 H new ATOM 0 HG13 ILE A 16 4.784 -4.984 -7.887 1.00 1.00 H new ATOM 0 HG21 ILE A 16 2.338 -7.399 -6.436 1.00 1.00 H new ATOM 0 HG22 ILE A 16 0.900 -6.446 -6.876 1.00 1.00 H new ATOM 0 HG23 ILE A 16 1.848 -7.262 -8.142 1.00 1.00 H new ATOM 0 HD11 ILE A 16 5.902 -6.965 -6.986 1.00 1.00 H new ATOM 0 HD12 ILE A 16 4.939 -6.163 -5.722 1.00 1.00 H new ATOM 0 HD13 ILE A 16 4.332 -7.646 -6.498 1.00 1.00 H new ATOM 245 N ALA A 17 -0.147 -3.925 -8.727 1.00 1.00 N ATOM 246 CA ALA A 17 -1.458 -3.420 -8.335 1.00 1.00 C ATOM 247 C ALA A 17 -2.294 -4.535 -7.717 1.00 1.00 C ATOM 248 O ALA A 17 -2.517 -5.572 -8.341 1.00 1.00 O ATOM 249 CB ALA A 17 -2.176 -2.818 -9.533 1.00 1.00 C ATOM 0 H ALA A 17 -0.080 -4.213 -9.703 1.00 1.00 H new ATOM 0 HA ALA A 17 -1.319 -2.638 -7.588 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -3.152 -2.446 -9.223 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -1.585 -1.995 -9.935 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -2.305 -3.581 -10.301 1.00 1.00 H new ATOM 255 N PHE A 18 -2.745 -4.325 -6.484 1.00 1.00 N ATOM 256 CA PHE A 18 -3.538 -5.316 -5.786 1.00 1.00 C ATOM 257 C PHE A 18 -5.019 -5.201 -6.153 1.00 1.00 C ATOM 258 O PHE A 18 -5.480 -5.851 -7.091 1.00 1.00 O ATOM 259 CB PHE A 18 -3.332 -5.157 -4.284 1.00 1.00 C ATOM 260 CG PHE A 18 -2.134 -5.904 -3.769 1.00 1.00 C ATOM 261 CD1 PHE A 18 -0.877 -5.323 -3.801 1.00 1.00 C ATOM 262 CD2 PHE A 18 -2.263 -7.188 -3.263 1.00 1.00 C ATOM 263 CE1 PHE A 18 0.230 -6.006 -3.337 1.00 1.00 C ATOM 264 CE2 PHE A 18 -1.159 -7.878 -2.799 1.00 1.00 C ATOM 265 CZ PHE A 18 0.090 -7.286 -2.836 1.00 1.00 C ATOM 0 H PHE A 18 -2.571 -3.473 -5.951 1.00 1.00 H new ATOM 0 HA PHE A 18 -3.210 -6.310 -6.089 1.00 1.00 H new ATOM 0 HB2 PHE A 18 -3.221 -4.098 -4.049 1.00 1.00 H new ATOM 0 HB3 PHE A 18 -4.223 -5.507 -3.762 1.00 1.00 H new ATOM 0 HD1 PHE A 18 -0.761 -4.324 -4.194 1.00 1.00 H new ATOM 0 HD2 PHE A 18 -3.237 -7.654 -3.231 1.00 1.00 H new ATOM 0 HE1 PHE A 18 1.204 -5.540 -3.366 1.00 1.00 H new ATOM 0 HE2 PHE A 18 -1.272 -8.878 -2.408 1.00 1.00 H new ATOM 0 HZ PHE A 18 0.954 -7.823 -2.474 1.00 1.00 H new ATOM 275 N SER A 19 -5.764 -4.373 -5.421 1.00 1.00 N ATOM 276 CA SER A 19 -7.188 -4.193 -5.694 1.00 1.00 C ATOM 277 C SER A 19 -7.850 -3.297 -4.652 1.00 1.00 C ATOM 278 O SER A 19 -8.746 -2.516 -4.974 1.00 1.00 O ATOM 279 CB SER A 19 -7.900 -5.548 -5.735 1.00 1.00 C ATOM 280 OG SER A 19 -7.963 -6.052 -7.057 1.00 1.00 O ATOM 0 H SER A 19 -5.408 -3.821 -4.641 1.00 1.00 H new ATOM 0 HA SER A 19 -7.275 -3.708 -6.666 1.00 1.00 H new ATOM 0 HB2 SER A 19 -7.374 -6.258 -5.097 1.00 1.00 H new ATOM 0 HB3 SER A 19 -8.908 -5.445 -5.334 1.00 1.00 H new ATOM 0 HG SER A 19 -7.146 -5.807 -7.540 1.00 1.00 H new ATOM 286 N SER A 20 -7.415 -3.415 -3.402 1.00 1.00 N ATOM 287 CA SER A 20 -7.978 -2.619 -2.324 1.00 1.00 C ATOM 288 C SER A 20 -6.892 -2.132 -1.367 1.00 1.00 C ATOM 289 O SER A 20 -5.762 -2.618 -1.400 1.00 1.00 O ATOM 290 CB SER A 20 -9.026 -3.430 -1.559 1.00 1.00 C ATOM 291 OG SER A 20 -10.335 -3.118 -2.004 1.00 1.00 O ATOM 0 H SER A 20 -6.675 -4.055 -3.113 1.00 1.00 H new ATOM 0 HA SER A 20 -8.454 -1.745 -2.768 1.00 1.00 H new ATOM 0 HB2 SER A 20 -8.836 -4.495 -1.694 1.00 1.00 H new ATOM 0 HB3 SER A 20 -8.942 -3.224 -0.492 1.00 1.00 H new ATOM 0 HG SER A 20 -10.987 -3.650 -1.502 1.00 1.00 H new ATOM 297 N PRO A 21 -7.226 -1.160 -0.498 1.00 1.00 N ATOM 298 CA PRO A 21 -6.276 -0.604 0.473 1.00 1.00 C ATOM 299 C PRO A 21 -5.813 -1.640 1.490 1.00 1.00 C ATOM 300 O PRO A 21 -4.614 -1.818 1.708 1.00 1.00 O ATOM 301 CB PRO A 21 -7.073 0.507 1.168 1.00 1.00 C ATOM 302 CG PRO A 21 -8.502 0.154 0.944 1.00 1.00 C ATOM 303 CD PRO A 21 -8.553 -0.527 -0.393 1.00 1.00 C ATOM 0 HA PRO A 21 -5.365 -0.251 -0.011 1.00 1.00 H new ATOM 0 HB2 PRO A 21 -6.840 0.554 2.232 1.00 1.00 H new ATOM 0 HB3 PRO A 21 -6.837 1.484 0.747 1.00 1.00 H new ATOM 0 HG2 PRO A 21 -8.870 -0.504 1.732 1.00 1.00 H new ATOM 0 HG3 PRO A 21 -9.130 1.045 0.953 1.00 1.00 H new ATOM 0 HD2 PRO A 21 -9.355 -1.263 -0.440 1.00 1.00 H new ATOM 0 HD3 PRO A 21 -8.725 0.184 -1.201 1.00 1.00 H new ATOM 311 N SER A 22 -6.769 -2.325 2.113 1.00 1.00 N ATOM 312 CA SER A 22 -6.458 -3.347 3.108 1.00 1.00 C ATOM 313 C SER A 22 -5.463 -4.362 2.555 1.00 1.00 C ATOM 314 O SER A 22 -4.559 -4.806 3.263 1.00 1.00 O ATOM 315 CB SER A 22 -7.736 -4.059 3.555 1.00 1.00 C ATOM 316 OG SER A 22 -8.233 -3.505 4.761 1.00 1.00 O ATOM 0 H SER A 22 -7.766 -2.190 1.946 1.00 1.00 H new ATOM 0 HA SER A 22 -6.005 -2.854 3.968 1.00 1.00 H new ATOM 0 HB2 SER A 22 -8.493 -3.978 2.775 1.00 1.00 H new ATOM 0 HB3 SER A 22 -7.535 -5.121 3.695 1.00 1.00 H new ATOM 0 HG SER A 22 -9.051 -3.976 5.025 1.00 1.00 H new ATOM 322 N THR A 23 -5.629 -4.719 1.285 1.00 1.00 N ATOM 323 CA THR A 23 -4.735 -5.675 0.646 1.00 1.00 C ATOM 324 C THR A 23 -3.313 -5.139 0.634 1.00 1.00 C ATOM 325 O THR A 23 -2.358 -5.872 0.894 1.00 1.00 O ATOM 326 CB THR A 23 -5.201 -5.976 -0.780 1.00 1.00 C ATOM 327 OG1 THR A 23 -6.593 -5.749 -0.911 1.00 1.00 O ATOM 328 CG2 THR A 23 -4.924 -7.400 -1.210 1.00 1.00 C ATOM 0 H THR A 23 -6.370 -4.362 0.682 1.00 1.00 H new ATOM 0 HA THR A 23 -4.755 -6.603 1.218 1.00 1.00 H new ATOM 0 HB THR A 23 -4.630 -5.303 -1.420 1.00 1.00 H new ATOM 0 HG1 THR A 23 -6.871 -5.945 -1.830 1.00 1.00 H new ATOM 0 HG21 THR A 23 -5.279 -7.548 -2.230 1.00 1.00 H new ATOM 0 HG22 THR A 23 -3.852 -7.591 -1.167 1.00 1.00 H new ATOM 0 HG23 THR A 23 -5.442 -8.089 -0.543 1.00 1.00 H new ATOM 336 N LEU A 24 -3.179 -3.849 0.352 1.00 1.00 N ATOM 337 CA LEU A 24 -1.878 -3.204 0.332 1.00 1.00 C ATOM 338 C LEU A 24 -1.205 -3.360 1.683 1.00 1.00 C ATOM 339 O LEU A 24 -0.019 -3.671 1.774 1.00 1.00 O ATOM 340 CB LEU A 24 -2.014 -1.718 -0.004 1.00 1.00 C ATOM 341 CG LEU A 24 -3.135 -1.360 -0.980 1.00 1.00 C ATOM 342 CD1 LEU A 24 -3.060 0.112 -1.362 1.00 1.00 C ATOM 343 CD2 LEU A 24 -3.066 -2.239 -2.221 1.00 1.00 C ATOM 0 H LEU A 24 -3.960 -3.230 0.134 1.00 1.00 H new ATOM 0 HA LEU A 24 -1.270 -3.681 -0.437 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -2.175 -1.168 0.923 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -1.069 -1.370 -0.421 1.00 1.00 H new ATOM 0 HG LEU A 24 -4.090 -1.539 -0.486 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -3.865 0.349 -2.057 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -3.161 0.726 -0.467 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -2.100 0.316 -1.836 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -3.872 -1.969 -2.903 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -2.106 -2.093 -2.717 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -3.170 -3.285 -1.932 1.00 1.00 H new ATOM 355 N GLU A 25 -1.986 -3.143 2.734 1.00 1.00 N ATOM 356 CA GLU A 25 -1.488 -3.258 4.100 1.00 1.00 C ATOM 357 C GLU A 25 -0.731 -4.565 4.286 1.00 1.00 C ATOM 358 O GLU A 25 0.277 -4.620 4.992 1.00 1.00 O ATOM 359 CB GLU A 25 -2.645 -3.165 5.097 1.00 1.00 C ATOM 360 CG GLU A 25 -2.278 -2.463 6.394 1.00 1.00 C ATOM 361 CD GLU A 25 -3.149 -2.896 7.557 1.00 1.00 C ATOM 362 OE1 GLU A 25 -4.328 -2.486 7.600 1.00 1.00 O ATOM 363 OE2 GLU A 25 -2.653 -3.647 8.424 1.00 1.00 O ATOM 0 H GLU A 25 -2.971 -2.885 2.666 1.00 1.00 H new ATOM 0 HA GLU A 25 -0.800 -2.433 4.287 1.00 1.00 H new ATOM 0 HB2 GLU A 25 -3.475 -2.635 4.629 1.00 1.00 H new ATOM 0 HB3 GLU A 25 -2.998 -4.171 5.326 1.00 1.00 H new ATOM 0 HG2 GLU A 25 -1.234 -2.667 6.631 1.00 1.00 H new ATOM 0 HG3 GLU A 25 -2.369 -1.385 6.258 1.00 1.00 H new ATOM 370 N ALA A 26 -1.216 -5.608 3.631 1.00 1.00 N ATOM 371 CA ALA A 26 -0.589 -6.909 3.698 1.00 1.00 C ATOM 372 C ALA A 26 0.720 -6.894 2.926 1.00 1.00 C ATOM 373 O ALA A 26 1.693 -7.543 3.308 1.00 1.00 O ATOM 374 CB ALA A 26 -1.522 -7.983 3.159 1.00 1.00 C ATOM 0 H ALA A 26 -2.049 -5.573 3.044 1.00 1.00 H new ATOM 0 HA ALA A 26 -0.376 -7.143 4.741 1.00 1.00 H new ATOM 0 HB1 ALA A 26 -1.031 -8.954 3.218 1.00 1.00 H new ATOM 0 HB2 ALA A 26 -2.436 -8.002 3.752 1.00 1.00 H new ATOM 0 HB3 ALA A 26 -1.768 -7.763 2.120 1.00 1.00 H new ATOM 380 N HIS A 27 0.733 -6.126 1.845 1.00 1.00 N ATOM 381 CA HIS A 27 1.917 -5.986 1.015 1.00 1.00 C ATOM 382 C HIS A 27 2.946 -5.139 1.748 1.00 1.00 C ATOM 383 O HIS A 27 4.084 -5.556 1.956 1.00 1.00 O ATOM 384 CB HIS A 27 1.535 -5.337 -0.318 1.00 1.00 C ATOM 385 CG HIS A 27 2.700 -4.867 -1.130 1.00 1.00 C ATOM 386 ND1 HIS A 27 3.468 -5.689 -1.925 1.00 1.00 N ATOM 387 CD2 HIS A 27 3.218 -3.621 -1.269 1.00 1.00 C ATOM 388 CE1 HIS A 27 4.408 -4.933 -2.508 1.00 1.00 C ATOM 389 NE2 HIS A 27 4.297 -3.670 -2.142 1.00 1.00 N ATOM 0 H HIS A 27 -0.071 -5.587 1.522 1.00 1.00 H new ATOM 0 HA HIS A 27 2.347 -6.967 0.813 1.00 1.00 H new ATOM 0 HB2 HIS A 27 0.962 -6.054 -0.907 1.00 1.00 H new ATOM 0 HB3 HIS A 27 0.879 -4.489 -0.121 1.00 1.00 H new ATOM 0 HD1 HIS A 27 3.343 -6.694 -2.048 1.00 1.00 H new ATOM 0 HD2 HIS A 27 2.850 -2.732 -0.779 1.00 1.00 H new ATOM 0 HE1 HIS A 27 5.158 -5.308 -3.188 1.00 1.00 H new ATOM 397 N GLN A 28 2.521 -3.955 2.162 1.00 1.00 N ATOM 398 CA GLN A 28 3.387 -3.049 2.900 1.00 1.00 C ATOM 399 C GLN A 28 3.859 -3.707 4.198 1.00 1.00 C ATOM 400 O GLN A 28 4.854 -3.290 4.790 1.00 1.00 O ATOM 401 CB GLN A 28 2.644 -1.746 3.212 1.00 1.00 C ATOM 402 CG GLN A 28 3.277 -0.516 2.583 1.00 1.00 C ATOM 403 CD GLN A 28 4.300 0.141 3.489 1.00 1.00 C ATOM 404 OE1 GLN A 28 4.604 -0.365 4.569 1.00 1.00 O ATOM 405 NE2 GLN A 28 4.835 1.276 3.054 1.00 1.00 N ATOM 0 H GLN A 28 1.579 -3.599 1.999 1.00 1.00 H new ATOM 0 HA GLN A 28 4.258 -2.821 2.286 1.00 1.00 H new ATOM 0 HB2 GLN A 28 1.615 -1.833 2.863 1.00 1.00 H new ATOM 0 HB3 GLN A 28 2.604 -1.611 4.293 1.00 1.00 H new ATOM 0 HG2 GLN A 28 3.755 -0.798 1.645 1.00 1.00 H new ATOM 0 HG3 GLN A 28 2.497 0.205 2.339 1.00 1.00 H new ATOM 0 HE21 GLN A 28 4.553 1.660 2.152 1.00 1.00 H new ATOM 0 HE22 GLN A 28 5.527 1.764 3.622 1.00 1.00 H new ATOM 414 N ALA A 29 3.131 -4.735 4.636 1.00 1.00 N ATOM 415 CA ALA A 29 3.468 -5.446 5.863 1.00 1.00 C ATOM 416 C ALA A 29 4.794 -6.192 5.744 1.00 1.00 C ATOM 417 O ALA A 29 5.727 -5.931 6.504 1.00 1.00 O ATOM 418 CB ALA A 29 2.351 -6.410 6.232 1.00 1.00 C ATOM 0 H ALA A 29 2.304 -5.092 4.157 1.00 1.00 H new ATOM 0 HA ALA A 29 3.581 -4.704 6.654 1.00 1.00 H new ATOM 0 HB1 ALA A 29 2.613 -6.936 7.150 1.00 1.00 H new ATOM 0 HB2 ALA A 29 1.426 -5.854 6.384 1.00 1.00 H new ATOM 0 HB3 ALA A 29 2.213 -7.132 5.427 1.00 1.00 H new ATOM 424 N TYR A 30 4.874 -7.136 4.807 1.00 1.00 N ATOM 425 CA TYR A 30 6.093 -7.921 4.632 1.00 1.00 C ATOM 426 C TYR A 30 6.480 -8.090 3.161 1.00 1.00 C ATOM 427 O TYR A 30 7.447 -8.787 2.853 1.00 1.00 O ATOM 428 CB TYR A 30 5.919 -9.296 5.276 1.00 1.00 C ATOM 429 CG TYR A 30 6.232 -9.316 6.756 1.00 1.00 C ATOM 430 CD1 TYR A 30 7.526 -9.532 7.208 1.00 1.00 C ATOM 431 CD2 TYR A 30 5.230 -9.121 7.698 1.00 1.00 C ATOM 432 CE1 TYR A 30 7.814 -9.554 8.560 1.00 1.00 C ATOM 433 CE2 TYR A 30 5.511 -9.141 9.050 1.00 1.00 C ATOM 434 CZ TYR A 30 6.804 -9.357 9.476 1.00 1.00 C ATOM 435 OH TYR A 30 7.087 -9.378 10.823 1.00 1.00 O ATOM 0 H TYR A 30 4.118 -7.373 4.165 1.00 1.00 H new ATOM 0 HA TYR A 30 6.900 -7.373 5.119 1.00 1.00 H new ATOM 0 HB2 TYR A 30 4.893 -9.631 5.126 1.00 1.00 H new ATOM 0 HB3 TYR A 30 6.565 -10.011 4.767 1.00 1.00 H new ATOM 0 HD1 TYR A 30 8.320 -9.685 6.493 1.00 1.00 H new ATOM 0 HD2 TYR A 30 4.216 -8.951 7.368 1.00 1.00 H new ATOM 0 HE1 TYR A 30 8.826 -9.725 8.896 1.00 1.00 H new ATOM 0 HE2 TYR A 30 4.721 -8.988 9.770 1.00 1.00 H new ATOM 0 HH TYR A 30 6.265 -9.222 11.333 1.00 1.00 H new ATOM 445 N TYR A 31 5.739 -7.461 2.253 1.00 1.00 N ATOM 446 CA TYR A 31 6.043 -7.571 0.829 1.00 1.00 C ATOM 447 C TYR A 31 6.881 -6.388 0.354 1.00 1.00 C ATOM 448 O TYR A 31 7.924 -6.568 -0.274 1.00 1.00 O ATOM 449 CB TYR A 31 4.756 -7.664 0.006 1.00 1.00 C ATOM 450 CG TYR A 31 3.918 -8.881 0.325 1.00 1.00 C ATOM 451 CD1 TYR A 31 3.384 -9.071 1.593 1.00 1.00 C ATOM 452 CD2 TYR A 31 3.662 -9.843 -0.645 1.00 1.00 C ATOM 453 CE1 TYR A 31 2.619 -10.183 1.887 1.00 1.00 C ATOM 454 CE2 TYR A 31 2.896 -10.957 -0.360 1.00 1.00 C ATOM 455 CZ TYR A 31 2.378 -11.123 0.907 1.00 1.00 C ATOM 456 OH TYR A 31 1.615 -12.231 1.195 1.00 1.00 O ATOM 0 H TYR A 31 4.933 -6.876 2.474 1.00 1.00 H new ATOM 0 HA TYR A 31 6.621 -8.484 0.683 1.00 1.00 H new ATOM 0 HB2 TYR A 31 4.160 -6.768 0.178 1.00 1.00 H new ATOM 0 HB3 TYR A 31 5.013 -7.678 -1.053 1.00 1.00 H new ATOM 0 HD1 TYR A 31 3.570 -8.336 2.363 1.00 1.00 H new ATOM 0 HD2 TYR A 31 4.068 -9.718 -1.638 1.00 1.00 H new ATOM 0 HE1 TYR A 31 2.212 -10.316 2.879 1.00 1.00 H new ATOM 0 HE2 TYR A 31 2.704 -11.694 -1.126 1.00 1.00 H new ATOM 0 HH TYR A 31 1.540 -12.793 0.396 1.00 1.00 H new ATOM 466 N CYS A 32 6.421 -5.179 0.656 1.00 1.00 N ATOM 467 CA CYS A 32 7.133 -3.970 0.255 1.00 1.00 C ATOM 468 C CYS A 32 8.466 -3.854 0.988 1.00 1.00 C ATOM 469 O CYS A 32 8.582 -3.124 1.972 1.00 1.00 O ATOM 470 CB CYS A 32 6.279 -2.731 0.526 1.00 1.00 C ATOM 471 SG CYS A 32 6.492 -1.401 -0.701 1.00 1.00 S ATOM 0 H CYS A 32 5.560 -5.010 1.176 1.00 1.00 H new ATOM 0 HA CYS A 32 7.331 -4.036 -0.815 1.00 1.00 H new ATOM 0 HB2 CYS A 32 5.229 -3.024 0.550 1.00 1.00 H new ATOM 0 HB3 CYS A 32 6.524 -2.342 1.514 1.00 1.00 H new ATOM 476 N SER A 33 9.469 -4.581 0.501 1.00 1.00 N ATOM 477 CA SER A 33 10.799 -4.563 1.106 1.00 1.00 C ATOM 478 C SER A 33 10.815 -5.360 2.407 1.00 1.00 C ATOM 479 O SER A 33 9.778 -5.841 2.865 1.00 1.00 O ATOM 480 CB SER A 33 11.257 -3.126 1.367 1.00 1.00 C ATOM 481 OG SER A 33 12.636 -2.969 1.077 1.00 1.00 O ATOM 0 H SER A 33 9.386 -5.191 -0.312 1.00 1.00 H new ATOM 0 HA SER A 33 11.491 -5.029 0.404 1.00 1.00 H new ATOM 0 HB2 SER A 33 10.673 -2.438 0.755 1.00 1.00 H new ATOM 0 HB3 SER A 33 11.069 -2.865 2.408 1.00 1.00 H new ATOM 0 HG SER A 33 12.903 -2.042 1.250 1.00 1.00 H new ATOM 487 N HIS A 34 11.998 -5.492 2.998 1.00 1.00 N ATOM 488 CA HIS A 34 12.149 -6.229 4.248 1.00 1.00 C ATOM 489 C HIS A 34 11.791 -5.351 5.442 1.00 1.00 C ATOM 490 O HIS A 34 12.669 -4.805 6.109 1.00 1.00 O ATOM 491 CB HIS A 34 13.582 -6.744 4.389 1.00 1.00 C ATOM 492 CG HIS A 34 13.776 -8.129 3.853 1.00 1.00 C ATOM 493 ND1 HIS A 34 13.733 -8.428 2.507 1.00 1.00 N ATOM 494 CD2 HIS A 34 14.019 -9.299 4.488 1.00 1.00 C ATOM 495 CE1 HIS A 34 13.938 -9.721 2.338 1.00 1.00 C ATOM 496 NE2 HIS A 34 14.115 -10.273 3.525 1.00 1.00 N ATOM 0 H HIS A 34 12.865 -5.099 2.632 1.00 1.00 H new ATOM 0 HA HIS A 34 11.466 -7.078 4.227 1.00 1.00 H new ATOM 0 HB2 HIS A 34 14.257 -6.064 3.869 1.00 1.00 H new ATOM 0 HB3 HIS A 34 13.863 -6.728 5.442 1.00 1.00 H new ATOM 0 HD2 HIS A 34 14.119 -9.440 5.554 1.00 1.00 H new ATOM 0 HE1 HIS A 34 13.958 -10.239 1.391 1.00 1.00 H new ATOM 0 HE2 HIS A 34 14.294 -11.262 3.698 1.00 1.00 H new ATOM 505 N ARG A 35 10.496 -5.222 5.708 1.00 1.00 N ATOM 506 CA ARG A 35 10.022 -4.411 6.823 1.00 1.00 C ATOM 507 C ARG A 35 10.341 -5.080 8.156 1.00 1.00 C ATOM 508 O ARG A 35 10.354 -6.307 8.259 1.00 1.00 O ATOM 509 CB ARG A 35 8.515 -4.173 6.707 1.00 1.00 C ATOM 510 CG ARG A 35 8.079 -3.696 5.330 1.00 1.00 C ATOM 511 CD ARG A 35 8.654 -2.327 5.007 1.00 1.00 C ATOM 512 NE ARG A 35 8.158 -1.295 5.914 1.00 1.00 N ATOM 513 CZ ARG A 35 8.327 0.011 5.716 1.00 1.00 C ATOM 514 NH1 ARG A 35 8.979 0.447 4.647 1.00 1.00 N ATOM 515 NH2 ARG A 35 7.843 0.881 6.592 1.00 1.00 N ATOM 0 H ARG A 35 9.756 -5.669 5.167 1.00 1.00 H new ATOM 0 HA ARG A 35 10.537 -3.451 6.785 1.00 1.00 H new ATOM 0 HB2 ARG A 35 7.990 -5.098 6.945 1.00 1.00 H new ATOM 0 HB3 ARG A 35 8.214 -3.435 7.450 1.00 1.00 H new ATOM 0 HG2 ARG A 35 8.401 -4.414 4.576 1.00 1.00 H new ATOM 0 HG3 ARG A 35 6.991 -3.654 5.286 1.00 1.00 H new ATOM 0 HD2 ARG A 35 9.742 -2.368 5.065 1.00 1.00 H new ATOM 0 HD3 ARG A 35 8.400 -2.060 3.981 1.00 1.00 H new ATOM 0 HE ARG A 35 7.652 -1.592 6.748 1.00 1.00 H new ATOM 0 HH11 ARG A 35 9.354 -0.219 3.971 1.00 1.00 H new ATOM 0 HH12 ARG A 35 9.106 1.448 4.500 1.00 1.00 H new ATOM 0 HH21 ARG A 35 7.342 0.550 7.416 1.00 1.00 H new ATOM 0 HH22 ARG A 35 7.972 1.882 6.441 1.00 1.00 H new ATOM 529 N ILE A 36 10.598 -4.265 9.175 1.00 1.00 N ATOM 530 CA ILE A 36 10.917 -4.778 10.502 1.00 1.00 C ATOM 531 C ILE A 36 9.982 -4.192 11.556 1.00 1.00 C ATOM 532 O ILE A 36 9.722 -2.972 11.502 1.00 1.00 O ATOM 533 CB ILE A 36 12.377 -4.465 10.887 1.00 1.00 C ATOM 534 CG1 ILE A 36 12.722 -5.096 12.238 1.00 1.00 C ATOM 535 CG2 ILE A 36 12.609 -2.962 10.923 1.00 1.00 C ATOM 536 CD1 ILE A 36 14.200 -5.359 12.422 1.00 1.00 C ATOM 537 OXT ILE A 36 9.519 -4.959 12.426 1.00 1.00 O ATOM 0 H ILE A 36 10.591 -3.247 9.107 1.00 1.00 H new ATOM 0 HA ILE A 36 10.784 -5.859 10.467 1.00 1.00 H new ATOM 0 HB ILE A 36 13.033 -4.895 10.130 1.00 1.00 H new ATOM 0 HG12 ILE A 36 12.376 -4.439 13.036 1.00 1.00 H new ATOM 0 HG13 ILE A 36 12.179 -6.035 12.341 1.00 1.00 H new ATOM 0 HG21 ILE A 36 13.645 -2.760 11.196 1.00 1.00 H new ATOM 0 HG22 ILE A 36 12.404 -2.539 9.940 1.00 1.00 H new ATOM 0 HG23 ILE A 36 11.945 -2.509 11.659 1.00 1.00 H new ATOM 0 HD11 ILE A 36 14.371 -5.806 13.401 1.00 1.00 H new ATOM 0 HD12 ILE A 36 14.548 -6.041 11.646 1.00 1.00 H new ATOM 0 HD13 ILE A 36 14.748 -4.420 12.352 1.00 1.00 H new TER 549 ILE A 36 HETATM 550 ZN ZN A 37 5.300 -2.000 -2.574 1.00 1.00 ZN