USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 367 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 Set 1.1: A 41 SER OG : rot 180:sc= 0.0218 USER MOD Set 1.2: A 58 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 38 SER OG : rot -38:sc= 0.396 USER MOD Set 2.2: A 40 ASN : amide:sc= -0.881 K(o=-0.49,f=-2.1!) USER MOD Single : A 8 SER OG : rot 34:sc= 0.24 USER MOD Single : A 11 LYS NZ :NH3+ 153:sc= 0.732 (180deg=-0.591!) USER MOD Single : A 13 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0409) USER MOD Single : A 19 SER OG : rot 180:sc= -0.0187 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0508 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.442 K(o=0.44,f=-6.8!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0536 USER MOD Single : A 26 THR OG1 : rot 180:sc= -0.0103 USER MOD Single : A 27 THR OG1 : rot -80:sc= 1.36 USER MOD Single : A 30 ASN : amide:sc= 0.766 K(o=0.77,f=-5.2!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 165:sc= -0.023 (180deg=-0.219) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HE2:sc= 0.269 K(o=0.27,f=-3.7!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 ASN : amide:sc= 0.729 K(o=0.73,f=-10!) USER MOD Single : A 54 HIS : no HE2:sc= -0.267 K(o=-0.27,f=-5.3!) USER MOD Single : A 55 LYS NZ :NH3+ -170:sc= 1.02 (180deg=0.991) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 8 -19.677 2.421 -4.237 1.00 0.00 N ATOM 2 CA SER A 8 -18.361 2.816 -3.791 1.00 0.00 C ATOM 3 C SER A 8 -17.328 1.932 -4.497 1.00 0.00 C ATOM 4 O SER A 8 -17.663 0.812 -4.908 1.00 0.00 O ATOM 5 CB SER A 8 -18.300 2.634 -2.273 1.00 0.00 C ATOM 6 OG SER A 8 -19.391 3.311 -1.645 1.00 0.00 O ATOM 0 HA SER A 8 -18.149 3.858 -4.030 1.00 0.00 H new ATOM 0 HB2 SER A 8 -18.332 1.573 -2.026 1.00 0.00 H new ATOM 0 HB3 SER A 8 -17.355 3.022 -1.892 1.00 0.00 H new ATOM 0 HG SER A 8 -20.179 3.272 -2.227 1.00 0.00 H new ATOM 14 N PRO A 9 -16.092 2.413 -4.710 1.00 0.00 N ATOM 15 CA PRO A 9 -15.061 1.623 -5.349 1.00 0.00 C ATOM 16 C PRO A 9 -14.254 0.805 -4.337 1.00 0.00 C ATOM 17 O PRO A 9 -13.844 1.328 -3.291 1.00 0.00 O ATOM 18 CB PRO A 9 -14.168 2.673 -6.012 1.00 0.00 C ATOM 19 CG PRO A 9 -14.348 3.930 -5.205 1.00 0.00 C ATOM 20 CD PRO A 9 -15.603 3.767 -4.369 1.00 0.00 C ATOM 0 HA PRO A 9 -15.477 0.895 -6.046 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.125 2.355 -6.014 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -14.455 2.831 -7.052 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -13.482 4.101 -4.565 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -14.435 4.796 -5.861 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -15.387 3.856 -3.304 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -16.343 4.530 -4.609 1.00 0.00 H new ATOM 28 N PRO A 10 -14.053 -0.489 -4.593 1.00 0.00 N ATOM 29 CA PRO A 10 -13.231 -1.310 -3.734 1.00 0.00 C ATOM 30 C PRO A 10 -11.767 -0.912 -3.890 1.00 0.00 C ATOM 31 O PRO A 10 -11.276 -0.725 -5.020 1.00 0.00 O ATOM 32 CB PRO A 10 -13.473 -2.741 -4.229 1.00 0.00 C ATOM 33 CG PRO A 10 -13.952 -2.595 -5.633 1.00 0.00 C ATOM 34 CD PRO A 10 -14.617 -1.248 -5.725 1.00 0.00 C ATOM 0 HA PRO A 10 -13.473 -1.202 -2.677 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -12.559 -3.333 -4.185 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -14.213 -3.251 -3.612 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -13.121 -2.665 -6.335 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -14.652 -3.391 -5.888 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -14.403 -0.762 -6.677 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -15.701 -1.333 -5.647 1.00 0.00 H new ATOM 42 N LYS A 11 -11.092 -0.736 -2.780 1.00 0.00 N ATOM 43 CA LYS A 11 -9.704 -0.330 -2.784 1.00 0.00 C ATOM 44 C LYS A 11 -8.840 -1.429 -3.376 1.00 0.00 C ATOM 45 O LYS A 11 -9.133 -2.616 -3.179 1.00 0.00 O ATOM 46 CB LYS A 11 -9.216 -0.035 -1.367 1.00 0.00 C ATOM 47 CG LYS A 11 -9.967 1.066 -0.643 1.00 0.00 C ATOM 48 CD LYS A 11 -9.334 1.438 0.713 1.00 0.00 C ATOM 49 CE LYS A 11 -9.358 0.312 1.766 1.00 0.00 C ATOM 50 NZ LYS A 11 -8.363 -0.759 1.510 1.00 0.00 N ATOM 0 H LYS A 11 -11.487 -0.869 -1.849 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.625 0.575 -3.387 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.286 -0.949 -0.778 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.161 0.235 -1.412 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.001 1.952 -1.277 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.998 0.750 -0.482 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.300 1.738 0.545 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.856 2.305 1.117 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.172 0.742 2.750 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.355 -0.128 1.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.099 -1.210 2.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.775 -1.471 0.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.516 -0.348 1.068 1.00 0.00 H new ATOM 64 N PRO A 12 -7.796 -1.063 -4.136 1.00 0.00 N ATOM 65 CA PRO A 12 -6.850 -2.032 -4.679 1.00 0.00 C ATOM 66 C PRO A 12 -6.234 -2.899 -3.571 1.00 0.00 C ATOM 67 O PRO A 12 -6.107 -2.467 -2.408 1.00 0.00 O ATOM 68 CB PRO A 12 -5.765 -1.160 -5.319 1.00 0.00 C ATOM 69 CG PRO A 12 -6.438 0.132 -5.616 1.00 0.00 C ATOM 70 CD PRO A 12 -7.484 0.313 -4.555 1.00 0.00 C ATOM 0 HA PRO A 12 -7.325 -2.722 -5.376 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.921 -1.020 -4.643 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.373 -1.619 -6.227 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.724 0.955 -5.603 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.889 0.117 -6.608 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.111 0.910 -3.723 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.365 0.823 -4.944 1.00 0.00 H new ATOM 78 N LYS A 13 -5.873 -4.092 -3.916 1.00 0.00 N ATOM 79 CA LYS A 13 -5.287 -5.019 -2.992 1.00 0.00 C ATOM 80 C LYS A 13 -4.023 -5.622 -3.579 1.00 0.00 C ATOM 81 O LYS A 13 -4.044 -6.315 -4.597 1.00 0.00 O ATOM 82 CB LYS A 13 -6.303 -6.079 -2.535 1.00 0.00 C ATOM 83 CG LYS A 13 -7.084 -6.736 -3.663 1.00 0.00 C ATOM 84 CD LYS A 13 -8.058 -7.764 -3.130 1.00 0.00 C ATOM 85 CE LYS A 13 -8.995 -8.259 -4.216 1.00 0.00 C ATOM 86 NZ LYS A 13 -8.282 -8.900 -5.339 1.00 0.00 N ATOM 0 H LYS A 13 -5.977 -4.460 -4.862 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.996 -4.479 -2.091 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.775 -6.853 -1.978 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.008 -5.614 -1.845 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.626 -5.975 -4.225 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.392 -7.213 -4.358 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.507 -8.606 -2.712 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.639 -7.329 -2.317 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.699 -8.971 -3.785 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.580 -7.421 -4.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.972 -9.323 -5.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.719 -8.187 -5.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.652 -9.642 -4.972 1.00 0.00 H new ATOM 100 N CYS A 14 -2.940 -5.341 -2.926 1.00 0.00 N ATOM 101 CA CYS A 14 -1.627 -5.715 -3.372 1.00 0.00 C ATOM 102 C CYS A 14 -1.055 -6.800 -2.470 1.00 0.00 C ATOM 103 O CYS A 14 -1.479 -6.944 -1.318 1.00 0.00 O ATOM 104 CB CYS A 14 -0.751 -4.470 -3.318 1.00 0.00 C ATOM 105 SG CYS A 14 -0.721 -3.703 -1.687 1.00 0.00 S ATOM 0 H CYS A 14 -2.940 -4.831 -2.043 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.667 -6.110 -4.387 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.266 -4.735 -3.608 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.113 -3.746 -4.048 1.00 0.00 H new ATOM 110 N ARG A 15 -0.086 -7.548 -2.983 1.00 0.00 N ATOM 111 CA ARG A 15 0.559 -8.621 -2.217 1.00 0.00 C ATOM 112 C ARG A 15 1.995 -8.225 -1.920 1.00 0.00 C ATOM 113 O ARG A 15 2.887 -9.084 -1.803 1.00 0.00 O ATOM 114 CB ARG A 15 0.545 -9.988 -2.962 1.00 0.00 C ATOM 115 CG ARG A 15 -0.832 -10.583 -3.285 1.00 0.00 C ATOM 116 CD ARG A 15 -1.504 -9.861 -4.438 1.00 0.00 C ATOM 117 NE ARG A 15 -2.849 -10.356 -4.710 1.00 0.00 N ATOM 118 CZ ARG A 15 -3.652 -9.888 -5.669 1.00 0.00 C ATOM 119 NH1 ARG A 15 -3.217 -8.950 -6.506 1.00 0.00 N ATOM 120 NH2 ARG A 15 -4.892 -10.361 -5.787 1.00 0.00 N ATOM 0 H ARG A 15 0.276 -7.435 -3.930 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.010 -8.751 -1.296 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.093 -9.872 -3.897 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.095 -10.710 -2.358 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.722 -11.639 -3.532 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.468 -10.527 -2.402 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.553 -8.795 -4.214 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.894 -9.971 -5.334 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.202 -11.114 -4.126 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.268 -8.587 -6.416 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.832 -8.594 -7.238 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.227 -11.080 -5.145 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.506 -10.004 -6.519 1.00 0.00 H new ATOM 134 N CYS A 16 2.209 -6.920 -1.794 1.00 0.00 N ATOM 135 CA CYS A 16 3.518 -6.363 -1.490 1.00 0.00 C ATOM 136 C CYS A 16 4.044 -6.966 -0.192 1.00 0.00 C ATOM 137 O CYS A 16 3.330 -7.059 0.794 1.00 0.00 O ATOM 138 CB CYS A 16 3.439 -4.842 -1.369 1.00 0.00 C ATOM 139 SG CYS A 16 2.822 -4.005 -2.839 1.00 0.00 S ATOM 0 H CYS A 16 1.476 -6.218 -1.900 1.00 0.00 H new ATOM 0 HA CYS A 16 4.202 -6.608 -2.303 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.795 -4.591 -0.526 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.432 -4.457 -1.137 1.00 0.00 H new ATOM 144 N GLY A 17 5.257 -7.391 -0.210 1.00 0.00 N ATOM 145 CA GLY A 17 5.831 -8.057 0.915 1.00 0.00 C ATOM 146 C GLY A 17 6.197 -9.445 0.516 1.00 0.00 C ATOM 147 O GLY A 17 7.302 -9.917 0.787 1.00 0.00 O ATOM 0 H GLY A 17 5.886 -7.288 -1.007 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.713 -7.519 1.262 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.123 -8.077 1.744 1.00 0.00 H new ATOM 151 N ILE A 18 5.287 -10.073 -0.195 1.00 0.00 N ATOM 152 CA ILE A 18 5.472 -11.424 -0.680 1.00 0.00 C ATOM 153 C ILE A 18 6.298 -11.375 -1.954 1.00 0.00 C ATOM 154 O ILE A 18 7.211 -12.192 -2.166 1.00 0.00 O ATOM 155 CB ILE A 18 4.101 -12.085 -0.981 1.00 0.00 C ATOM 156 CG1 ILE A 18 3.204 -12.003 0.261 1.00 0.00 C ATOM 157 CG2 ILE A 18 4.276 -13.539 -1.433 1.00 0.00 C ATOM 158 CD1 ILE A 18 1.837 -12.624 0.081 1.00 0.00 C ATOM 0 H ILE A 18 4.392 -9.659 -0.455 1.00 0.00 H new ATOM 0 HA ILE A 18 5.983 -12.013 0.082 1.00 0.00 H new ATOM 0 HB ILE A 18 3.624 -11.544 -1.798 1.00 0.00 H new ATOM 0 HG12 ILE A 18 3.708 -12.496 1.092 1.00 0.00 H new ATOM 0 HG13 ILE A 18 3.081 -10.956 0.538 1.00 0.00 H new ATOM 0 HG21 ILE A 18 3.299 -13.977 -1.637 1.00 0.00 H new ATOM 0 HG22 ILE A 18 4.883 -13.568 -2.338 1.00 0.00 H new ATOM 0 HG23 ILE A 18 4.771 -14.108 -0.646 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.267 -12.523 1.005 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.310 -12.117 -0.727 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.947 -13.680 -0.164 1.00 0.00 H new ATOM 170 N SER A 19 5.974 -10.408 -2.788 1.00 0.00 N ATOM 171 CA SER A 19 6.653 -10.169 -4.038 1.00 0.00 C ATOM 172 C SER A 19 6.516 -8.684 -4.365 1.00 0.00 C ATOM 173 O SER A 19 5.500 -8.063 -3.989 1.00 0.00 O ATOM 174 CB SER A 19 5.980 -10.981 -5.153 1.00 0.00 C ATOM 175 OG SER A 19 5.883 -12.363 -4.817 1.00 0.00 O ATOM 0 H SER A 19 5.213 -9.753 -2.608 1.00 0.00 H new ATOM 0 HA SER A 19 7.700 -10.460 -3.960 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.983 -10.582 -5.342 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.548 -10.871 -6.077 1.00 0.00 H new ATOM 0 HG SER A 19 5.448 -12.848 -5.549 1.00 0.00 H new ATOM 181 N GLY A 20 7.506 -8.106 -5.015 1.00 0.00 N ATOM 182 CA GLY A 20 7.396 -6.729 -5.419 1.00 0.00 C ATOM 183 C GLY A 20 8.732 -6.053 -5.575 1.00 0.00 C ATOM 184 O GLY A 20 9.767 -6.585 -5.146 1.00 0.00 O ATOM 0 H GLY A 20 8.381 -8.564 -5.269 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.855 -6.675 -6.364 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.804 -6.186 -4.682 1.00 0.00 H new ATOM 188 N SER A 21 8.718 -4.911 -6.198 1.00 0.00 N ATOM 189 CA SER A 21 9.884 -4.108 -6.390 1.00 0.00 C ATOM 190 C SER A 21 9.953 -3.050 -5.287 1.00 0.00 C ATOM 191 O SER A 21 8.902 -2.576 -4.824 1.00 0.00 O ATOM 192 CB SER A 21 9.813 -3.482 -7.779 1.00 0.00 C ATOM 193 OG SER A 21 8.520 -2.921 -8.007 1.00 0.00 O ATOM 0 H SER A 21 7.872 -4.504 -6.596 1.00 0.00 H new ATOM 0 HA SER A 21 10.792 -4.708 -6.328 1.00 0.00 H new ATOM 0 HB2 SER A 21 10.574 -2.708 -7.875 1.00 0.00 H new ATOM 0 HB3 SER A 21 10.028 -4.236 -8.536 1.00 0.00 H new ATOM 0 HG SER A 21 8.490 -2.521 -8.901 1.00 0.00 H new ATOM 199 N SER A 22 11.184 -2.716 -4.843 1.00 0.00 N ATOM 200 CA SER A 22 11.424 -1.769 -3.741 1.00 0.00 C ATOM 201 C SER A 22 10.762 -2.315 -2.462 1.00 0.00 C ATOM 202 O SER A 22 10.411 -1.570 -1.541 1.00 0.00 O ATOM 203 CB SER A 22 10.850 -0.387 -4.103 1.00 0.00 C ATOM 204 OG SER A 22 11.301 0.037 -5.388 1.00 0.00 O ATOM 0 H SER A 22 12.040 -3.099 -5.243 1.00 0.00 H new ATOM 0 HA SER A 22 12.495 -1.658 -3.571 1.00 0.00 H new ATOM 0 HB2 SER A 22 9.761 -0.428 -4.092 1.00 0.00 H new ATOM 0 HB3 SER A 22 11.149 0.343 -3.350 1.00 0.00 H new ATOM 0 HG SER A 22 10.921 0.916 -5.594 1.00 0.00 H new ATOM 210 N ASN A 23 10.706 -3.637 -2.404 1.00 0.00 N ATOM 211 CA ASN A 23 9.985 -4.402 -1.395 1.00 0.00 C ATOM 212 C ASN A 23 10.695 -4.388 -0.049 1.00 0.00 C ATOM 213 O ASN A 23 10.099 -4.658 0.994 1.00 0.00 O ATOM 214 CB ASN A 23 9.792 -5.836 -1.926 1.00 0.00 C ATOM 215 CG ASN A 23 8.975 -6.741 -1.032 1.00 0.00 C ATOM 216 OD1 ASN A 23 7.767 -6.829 -1.178 1.00 0.00 O ATOM 217 ND2 ASN A 23 9.627 -7.452 -0.134 1.00 0.00 N ATOM 0 H ASN A 23 11.180 -4.231 -3.085 1.00 0.00 H new ATOM 0 HA ASN A 23 9.013 -3.941 -1.218 1.00 0.00 H new ATOM 0 HB2 ASN A 23 9.311 -5.785 -2.903 1.00 0.00 H new ATOM 0 HB3 ASN A 23 10.773 -6.287 -2.077 1.00 0.00 H new ATOM 0 HD21 ASN A 23 9.121 -8.102 0.467 1.00 0.00 H new ATOM 0 HD22 ASN A 23 10.638 -7.352 -0.040 1.00 0.00 H new ATOM 224 N THR A 24 11.925 -4.025 -0.091 1.00 0.00 N ATOM 225 CA THR A 24 12.792 -3.985 1.062 1.00 0.00 C ATOM 226 C THR A 24 12.382 -2.912 2.094 1.00 0.00 C ATOM 227 O THR A 24 12.071 -3.236 3.247 1.00 0.00 O ATOM 228 CB THR A 24 14.228 -3.746 0.596 1.00 0.00 C ATOM 229 OG1 THR A 24 14.207 -2.764 -0.465 1.00 0.00 O ATOM 230 CG2 THR A 24 14.875 -5.033 0.106 1.00 0.00 C ATOM 0 H THR A 24 12.386 -3.734 -0.953 1.00 0.00 H new ATOM 0 HA THR A 24 12.707 -4.946 1.570 1.00 0.00 H new ATOM 0 HB THR A 24 14.820 -3.384 1.437 1.00 0.00 H new ATOM 0 HG1 THR A 24 15.122 -2.597 -0.775 1.00 0.00 H new ATOM 0 HG21 THR A 24 15.895 -4.827 -0.218 1.00 0.00 H new ATOM 0 HG22 THR A 24 14.892 -5.763 0.915 1.00 0.00 H new ATOM 0 HG23 THR A 24 14.302 -5.432 -0.731 1.00 0.00 H new ATOM 238 N LEU A 25 12.377 -1.652 1.682 1.00 0.00 N ATOM 239 CA LEU A 25 12.066 -0.563 2.608 1.00 0.00 C ATOM 240 C LEU A 25 10.703 0.037 2.330 1.00 0.00 C ATOM 241 O LEU A 25 9.863 0.182 3.225 1.00 0.00 O ATOM 242 CB LEU A 25 13.118 0.585 2.572 1.00 0.00 C ATOM 243 CG LEU A 25 14.575 0.269 2.967 1.00 0.00 C ATOM 244 CD1 LEU A 25 15.318 -0.456 1.860 1.00 0.00 C ATOM 245 CD2 LEU A 25 15.306 1.544 3.359 1.00 0.00 C ATOM 0 H LEU A 25 12.581 -1.357 0.727 1.00 0.00 H new ATOM 0 HA LEU A 25 12.080 -1.021 3.597 1.00 0.00 H new ATOM 0 HB2 LEU A 25 13.131 0.990 1.560 1.00 0.00 H new ATOM 0 HB3 LEU A 25 12.763 1.379 3.229 1.00 0.00 H new ATOM 0 HG LEU A 25 14.545 -0.399 3.827 1.00 0.00 H new ATOM 0 HD11 LEU A 25 16.340 -0.659 2.180 1.00 0.00 H new ATOM 0 HD12 LEU A 25 14.813 -1.396 1.639 1.00 0.00 H new ATOM 0 HD13 LEU A 25 15.335 0.166 0.965 1.00 0.00 H new ATOM 0 HD21 LEU A 25 16.333 1.304 3.635 1.00 0.00 H new ATOM 0 HD22 LEU A 25 15.309 2.236 2.516 1.00 0.00 H new ATOM 0 HD23 LEU A 25 14.801 2.007 4.207 1.00 0.00 H new ATOM 257 N THR A 26 10.485 0.392 1.107 1.00 0.00 N ATOM 258 CA THR A 26 9.298 1.086 0.706 1.00 0.00 C ATOM 259 C THR A 26 8.336 0.131 0.013 1.00 0.00 C ATOM 260 O THR A 26 7.856 0.417 -1.084 1.00 0.00 O ATOM 261 CB THR A 26 9.710 2.226 -0.247 1.00 0.00 C ATOM 262 OG1 THR A 26 10.536 1.684 -1.299 1.00 0.00 O ATOM 263 CG2 THR A 26 10.500 3.289 0.512 1.00 0.00 C ATOM 0 H THR A 26 11.135 0.207 0.343 1.00 0.00 H new ATOM 0 HA THR A 26 8.788 1.495 1.578 1.00 0.00 H new ATOM 0 HB THR A 26 8.814 2.682 -0.668 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.801 2.403 -1.910 1.00 0.00 H new ATOM 0 HG21 THR A 26 10.785 4.088 -0.172 1.00 0.00 H new ATOM 0 HG22 THR A 26 9.883 3.699 1.312 1.00 0.00 H new ATOM 0 HG23 THR A 26 11.397 2.840 0.939 1.00 0.00 H new ATOM 271 N THR A 27 8.035 -0.972 0.692 1.00 0.00 N ATOM 272 CA THR A 27 7.234 -2.060 0.170 1.00 0.00 C ATOM 273 C THR A 27 5.912 -1.558 -0.468 1.00 0.00 C ATOM 274 O THR A 27 5.706 -1.685 -1.661 1.00 0.00 O ATOM 275 CB THR A 27 6.932 -3.002 1.343 1.00 0.00 C ATOM 276 OG1 THR A 27 8.121 -3.137 2.141 1.00 0.00 O ATOM 277 CG2 THR A 27 6.509 -4.363 0.858 1.00 0.00 C ATOM 0 H THR A 27 8.354 -1.132 1.648 1.00 0.00 H new ATOM 0 HA THR A 27 7.784 -2.571 -0.621 1.00 0.00 H new ATOM 0 HB THR A 27 6.115 -2.580 1.928 1.00 0.00 H new ATOM 0 HG1 THR A 27 8.728 -3.780 1.718 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.303 -5.006 1.713 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.610 -4.269 0.249 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.308 -4.801 0.260 1.00 0.00 H new ATOM 285 N CYS A 28 5.039 -1.013 0.335 1.00 0.00 N ATOM 286 CA CYS A 28 3.814 -0.397 -0.152 1.00 0.00 C ATOM 287 C CYS A 28 3.954 1.088 -0.464 1.00 0.00 C ATOM 288 O CYS A 28 3.035 1.711 -0.949 1.00 0.00 O ATOM 289 CB CYS A 28 2.623 -0.720 0.739 1.00 0.00 C ATOM 290 SG CYS A 28 2.036 -2.416 0.504 1.00 0.00 S ATOM 0 H CYS A 28 5.148 -0.979 1.349 1.00 0.00 H new ATOM 0 HA CYS A 28 3.609 -0.855 -1.120 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.902 -0.575 1.783 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.812 -0.024 0.526 1.00 0.00 H new ATOM 295 N ARG A 29 5.103 1.637 -0.165 1.00 0.00 N ATOM 296 CA ARG A 29 5.313 3.078 -0.249 1.00 0.00 C ATOM 297 C ARG A 29 5.907 3.510 -1.597 1.00 0.00 C ATOM 298 O ARG A 29 6.046 4.698 -1.878 1.00 0.00 O ATOM 299 CB ARG A 29 6.202 3.523 0.929 1.00 0.00 C ATOM 300 CG ARG A 29 6.438 5.014 1.024 1.00 0.00 C ATOM 301 CD ARG A 29 7.316 5.377 2.198 1.00 0.00 C ATOM 302 NE ARG A 29 7.665 6.787 2.157 1.00 0.00 N ATOM 303 CZ ARG A 29 8.653 7.364 2.832 1.00 0.00 C ATOM 304 NH1 ARG A 29 9.292 6.704 3.802 1.00 0.00 N ATOM 305 NH2 ARG A 29 8.971 8.615 2.552 1.00 0.00 N ATOM 0 H ARG A 29 5.921 1.111 0.143 1.00 0.00 H new ATOM 0 HA ARG A 29 4.344 3.572 -0.182 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.745 3.183 1.858 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.167 3.022 0.846 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.902 5.367 0.103 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.481 5.527 1.116 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.798 5.152 3.130 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.222 4.772 2.183 1.00 0.00 H new ATOM 0 HE ARG A 29 7.101 7.388 1.556 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.023 5.747 4.031 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.049 7.157 4.314 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.461 9.121 1.828 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.727 9.075 3.060 1.00 0.00 H new ATOM 319 N ASN A 30 6.217 2.573 -2.435 1.00 0.00 N ATOM 320 CA ASN A 30 6.842 2.916 -3.704 1.00 0.00 C ATOM 321 C ASN A 30 5.784 3.155 -4.769 1.00 0.00 C ATOM 322 O ASN A 30 4.639 2.713 -4.633 1.00 0.00 O ATOM 323 CB ASN A 30 7.866 1.867 -4.166 1.00 0.00 C ATOM 324 CG ASN A 30 7.255 0.551 -4.590 1.00 0.00 C ATOM 325 OD1 ASN A 30 6.917 0.366 -5.748 1.00 0.00 O ATOM 326 ND2 ASN A 30 7.142 -0.366 -3.687 1.00 0.00 N ATOM 0 H ASN A 30 6.058 1.577 -2.283 1.00 0.00 H new ATOM 0 HA ASN A 30 7.399 3.840 -3.547 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.437 2.275 -5.000 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.572 1.683 -3.356 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.760 -1.279 -3.933 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.435 -0.177 -2.728 1.00 0.00 H new ATOM 333 N SER A 31 6.180 3.801 -5.846 1.00 0.00 N ATOM 334 CA SER A 31 5.266 4.223 -6.905 1.00 0.00 C ATOM 335 C SER A 31 4.707 3.049 -7.748 1.00 0.00 C ATOM 336 O SER A 31 3.941 3.259 -8.691 1.00 0.00 O ATOM 337 CB SER A 31 5.954 5.261 -7.800 1.00 0.00 C ATOM 338 OG SER A 31 6.485 6.339 -7.012 1.00 0.00 O ATOM 0 H SER A 31 7.153 4.054 -6.019 1.00 0.00 H new ATOM 0 HA SER A 31 4.401 4.671 -6.416 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.757 4.787 -8.364 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.241 5.652 -8.526 1.00 0.00 H new ATOM 0 HG SER A 31 6.921 6.990 -7.600 1.00 0.00 H new ATOM 344 N ARG A 32 5.106 1.829 -7.445 1.00 0.00 N ATOM 345 CA ARG A 32 4.592 0.676 -8.156 1.00 0.00 C ATOM 346 C ARG A 32 3.566 -0.067 -7.321 1.00 0.00 C ATOM 347 O ARG A 32 3.063 -1.111 -7.727 1.00 0.00 O ATOM 348 CB ARG A 32 5.720 -0.251 -8.627 1.00 0.00 C ATOM 349 CG ARG A 32 6.691 0.384 -9.638 1.00 0.00 C ATOM 350 CD ARG A 32 6.048 0.667 -11.012 1.00 0.00 C ATOM 351 NE ARG A 32 4.938 1.644 -10.969 1.00 0.00 N ATOM 352 CZ ARG A 32 4.026 1.817 -11.939 1.00 0.00 C ATOM 353 NH1 ARG A 32 4.132 1.153 -13.091 1.00 0.00 N ATOM 354 NH2 ARG A 32 3.039 2.680 -11.766 1.00 0.00 N ATOM 0 H ARG A 32 5.783 1.611 -6.713 1.00 0.00 H new ATOM 0 HA ARG A 32 4.087 1.040 -9.051 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.287 -0.582 -7.757 1.00 0.00 H new ATOM 0 HB3 ARG A 32 5.278 -1.140 -9.077 1.00 0.00 H new ATOM 0 HG2 ARG A 32 7.074 1.317 -9.225 1.00 0.00 H new ATOM 0 HG3 ARG A 32 7.546 -0.279 -9.775 1.00 0.00 H new ATOM 0 HD2 ARG A 32 6.816 1.036 -11.692 1.00 0.00 H new ATOM 0 HD3 ARG A 32 5.677 -0.270 -11.428 1.00 0.00 H new ATOM 0 HE ARG A 32 4.860 2.231 -10.139 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.909 0.509 -13.239 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.436 1.289 -13.824 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.973 3.211 -10.898 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.344 2.814 -12.501 1.00 0.00 H new ATOM 368 N CYS A 33 3.245 0.473 -6.157 1.00 0.00 N ATOM 369 CA CYS A 33 2.199 -0.099 -5.344 1.00 0.00 C ATOM 370 C CYS A 33 0.877 0.541 -5.761 1.00 0.00 C ATOM 371 O CYS A 33 0.727 1.774 -5.686 1.00 0.00 O ATOM 372 CB CYS A 33 2.462 0.107 -3.842 1.00 0.00 C ATOM 373 SG CYS A 33 1.208 -0.626 -2.739 1.00 0.00 S ATOM 0 H CYS A 33 3.693 1.300 -5.761 1.00 0.00 H new ATOM 0 HA CYS A 33 2.165 -1.177 -5.503 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.435 -0.318 -3.596 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.522 1.177 -3.641 1.00 0.00 H new ATOM 378 N PRO A 34 -0.096 -0.278 -6.231 1.00 0.00 N ATOM 379 CA PRO A 34 -1.386 0.210 -6.763 1.00 0.00 C ATOM 380 C PRO A 34 -2.163 1.041 -5.761 1.00 0.00 C ATOM 381 O PRO A 34 -2.799 2.020 -6.114 1.00 0.00 O ATOM 382 CB PRO A 34 -2.162 -1.080 -7.083 1.00 0.00 C ATOM 383 CG PRO A 34 -1.456 -2.152 -6.328 1.00 0.00 C ATOM 384 CD PRO A 34 -0.017 -1.751 -6.296 1.00 0.00 C ATOM 0 HA PRO A 34 -1.234 0.865 -7.621 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.204 -1.001 -6.774 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -2.162 -1.285 -8.153 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.857 -2.248 -5.319 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -1.581 -3.119 -6.814 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.501 -2.168 -5.432 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.518 -2.090 -7.183 1.00 0.00 H new ATOM 392 N CYS A 35 -2.085 0.655 -4.513 1.00 0.00 N ATOM 393 CA CYS A 35 -2.808 1.321 -3.454 1.00 0.00 C ATOM 394 C CYS A 35 -2.273 2.704 -3.220 1.00 0.00 C ATOM 395 O CYS A 35 -3.006 3.682 -3.325 1.00 0.00 O ATOM 396 CB CYS A 35 -2.694 0.514 -2.203 1.00 0.00 C ATOM 397 SG CYS A 35 -3.316 -1.134 -2.414 1.00 0.00 S ATOM 0 H CYS A 35 -1.517 -0.132 -4.199 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.854 1.411 -3.746 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.650 0.470 -1.894 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.243 1.009 -1.402 1.00 0.00 H new ATOM 402 N TYR A 36 -0.995 2.759 -2.929 1.00 0.00 N ATOM 403 CA TYR A 36 -0.272 3.989 -2.664 1.00 0.00 C ATOM 404 C TYR A 36 -0.464 5.016 -3.768 1.00 0.00 C ATOM 405 O TYR A 36 -0.870 6.155 -3.499 1.00 0.00 O ATOM 406 CB TYR A 36 1.213 3.673 -2.481 1.00 0.00 C ATOM 407 CG TYR A 36 2.121 4.883 -2.472 1.00 0.00 C ATOM 408 CD1 TYR A 36 2.200 5.718 -1.372 1.00 0.00 C ATOM 409 CD2 TYR A 36 2.886 5.189 -3.585 1.00 0.00 C ATOM 410 CE1 TYR A 36 3.018 6.828 -1.383 1.00 0.00 C ATOM 411 CE2 TYR A 36 3.699 6.289 -3.608 1.00 0.00 C ATOM 412 CZ TYR A 36 3.768 7.104 -2.508 1.00 0.00 C ATOM 413 OH TYR A 36 4.578 8.211 -2.536 1.00 0.00 O ATOM 0 H TYR A 36 -0.408 1.927 -2.867 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.673 4.427 -1.750 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.342 3.132 -1.544 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.529 3.004 -3.282 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.613 5.498 -0.493 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.840 4.547 -4.452 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.071 7.475 -0.520 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.283 6.514 -4.488 1.00 0.00 H new ATOM 0 HH TYR A 36 5.037 8.258 -3.400 1.00 0.00 H new ATOM 423 N LYS A 37 -0.223 4.598 -4.996 1.00 0.00 N ATOM 424 CA LYS A 37 -0.282 5.488 -6.135 1.00 0.00 C ATOM 425 C LYS A 37 -1.735 5.958 -6.359 1.00 0.00 C ATOM 426 O LYS A 37 -1.976 7.089 -6.764 1.00 0.00 O ATOM 427 CB LYS A 37 0.286 4.763 -7.373 1.00 0.00 C ATOM 428 CG LYS A 37 0.933 5.659 -8.440 1.00 0.00 C ATOM 429 CD LYS A 37 -0.043 6.615 -9.109 1.00 0.00 C ATOM 430 CE LYS A 37 0.629 7.438 -10.188 1.00 0.00 C ATOM 431 NZ LYS A 37 1.090 6.601 -11.316 1.00 0.00 N ATOM 0 H LYS A 37 0.018 3.635 -5.230 1.00 0.00 H new ATOM 0 HA LYS A 37 0.324 6.376 -5.953 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.028 4.039 -7.037 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.521 4.199 -7.841 1.00 0.00 H new ATOM 0 HG2 LYS A 37 1.735 6.236 -7.980 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.391 5.029 -9.202 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -0.867 6.049 -9.543 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -0.473 7.279 -8.359 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -0.068 8.191 -10.556 1.00 0.00 H new ATOM 0 HE3 LYS A 37 1.479 7.971 -9.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.308 7.208 -12.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 1.944 6.079 -11.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 0.342 5.927 -11.576 1.00 0.00 H new ATOM 445 N SER A 38 -2.689 5.113 -6.031 1.00 0.00 N ATOM 446 CA SER A 38 -4.082 5.460 -6.207 1.00 0.00 C ATOM 447 C SER A 38 -4.642 6.158 -4.937 1.00 0.00 C ATOM 448 O SER A 38 -5.845 6.424 -4.844 1.00 0.00 O ATOM 449 CB SER A 38 -4.897 4.199 -6.567 1.00 0.00 C ATOM 450 OG SER A 38 -6.241 4.504 -6.914 1.00 0.00 O ATOM 0 H SER A 38 -2.526 4.184 -5.642 1.00 0.00 H new ATOM 0 HA SER A 38 -4.169 6.169 -7.031 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.417 3.685 -7.400 1.00 0.00 H new ATOM 0 HB3 SER A 38 -4.890 3.511 -5.721 1.00 0.00 H new ATOM 0 HG SER A 38 -6.571 5.226 -6.340 1.00 0.00 H new ATOM 456 N TYR A 39 -3.750 6.444 -3.967 1.00 0.00 N ATOM 457 CA TYR A 39 -4.093 7.167 -2.724 1.00 0.00 C ATOM 458 C TYR A 39 -4.989 6.343 -1.774 1.00 0.00 C ATOM 459 O TYR A 39 -5.644 6.896 -0.881 1.00 0.00 O ATOM 460 CB TYR A 39 -4.728 8.554 -3.036 1.00 0.00 C ATOM 461 CG TYR A 39 -3.777 9.573 -3.661 1.00 0.00 C ATOM 462 CD1 TYR A 39 -3.266 9.401 -4.938 1.00 0.00 C ATOM 463 CD2 TYR A 39 -3.395 10.705 -2.961 1.00 0.00 C ATOM 464 CE1 TYR A 39 -2.403 10.322 -5.493 1.00 0.00 C ATOM 465 CE2 TYR A 39 -2.535 11.629 -3.509 1.00 0.00 C ATOM 466 CZ TYR A 39 -2.044 11.432 -4.776 1.00 0.00 C ATOM 467 OH TYR A 39 -1.194 12.365 -5.336 1.00 0.00 O ATOM 0 H TYR A 39 -2.767 6.179 -4.024 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.154 7.331 -2.195 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -5.573 8.407 -3.709 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -5.126 8.971 -2.111 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -3.549 8.529 -5.509 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -3.780 10.866 -1.965 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -2.012 10.169 -6.488 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -2.248 12.504 -2.945 1.00 0.00 H new ATOM 0 HH TYR A 39 -1.040 13.092 -4.697 1.00 0.00 H new ATOM 477 N ASN A 40 -4.945 5.035 -1.907 1.00 0.00 N ATOM 478 CA ASN A 40 -5.765 4.143 -1.083 1.00 0.00 C ATOM 479 C ASN A 40 -4.947 3.479 0.011 1.00 0.00 C ATOM 480 O ASN A 40 -3.725 3.299 -0.129 1.00 0.00 O ATOM 481 CB ASN A 40 -6.469 3.067 -1.930 1.00 0.00 C ATOM 482 CG ASN A 40 -7.659 3.593 -2.712 1.00 0.00 C ATOM 483 OD1 ASN A 40 -8.776 3.599 -2.214 1.00 0.00 O ATOM 484 ND2 ASN A 40 -7.452 4.002 -3.932 1.00 0.00 N ATOM 0 H ASN A 40 -4.349 4.553 -2.580 1.00 0.00 H new ATOM 0 HA ASN A 40 -6.526 4.769 -0.617 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.749 2.636 -2.626 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.802 2.261 -1.276 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -8.232 4.338 -4.497 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -6.510 3.986 -4.322 1.00 0.00 H new ATOM 491 N SER A 41 -5.612 3.127 1.097 1.00 0.00 N ATOM 492 CA SER A 41 -4.987 2.473 2.220 1.00 0.00 C ATOM 493 C SER A 41 -4.912 0.947 1.991 1.00 0.00 C ATOM 494 O SER A 41 -5.754 0.365 1.269 1.00 0.00 O ATOM 495 CB SER A 41 -5.786 2.798 3.480 1.00 0.00 C ATOM 496 OG SER A 41 -7.160 2.472 3.294 1.00 0.00 O ATOM 0 H SER A 41 -6.611 3.291 1.220 1.00 0.00 H new ATOM 0 HA SER A 41 -3.965 2.835 2.335 1.00 0.00 H new ATOM 0 HB2 SER A 41 -5.385 2.241 4.327 1.00 0.00 H new ATOM 0 HB3 SER A 41 -5.686 3.857 3.719 1.00 0.00 H new ATOM 0 HG SER A 41 -7.660 2.684 4.110 1.00 0.00 H new ATOM 502 N CYS A 42 -3.944 0.295 2.624 1.00 0.00 N ATOM 503 CA CYS A 42 -3.718 -1.138 2.428 1.00 0.00 C ATOM 504 C CYS A 42 -4.435 -2.016 3.431 1.00 0.00 C ATOM 505 O CYS A 42 -4.136 -3.207 3.540 1.00 0.00 O ATOM 506 CB CYS A 42 -2.235 -1.479 2.379 1.00 0.00 C ATOM 507 SG CYS A 42 -1.452 -1.055 0.822 1.00 0.00 S ATOM 0 H CYS A 42 -3.299 0.735 3.280 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.158 -1.360 1.456 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.724 -0.956 3.187 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.110 -2.547 2.560 1.00 0.00 H new ATOM 512 N ALA A 43 -5.371 -1.450 4.148 1.00 0.00 N ATOM 513 CA ALA A 43 -6.207 -2.233 5.032 1.00 0.00 C ATOM 514 C ALA A 43 -7.112 -3.101 4.171 1.00 0.00 C ATOM 515 O ALA A 43 -7.973 -2.577 3.453 1.00 0.00 O ATOM 516 CB ALA A 43 -7.038 -1.322 5.930 1.00 0.00 C ATOM 0 H ALA A 43 -5.576 -0.451 4.140 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.590 -2.857 5.678 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -7.660 -1.929 6.588 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -6.375 -0.700 6.531 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.674 -0.686 5.314 1.00 0.00 H new ATOM 522 N GLY A 44 -6.886 -4.390 4.194 1.00 0.00 N ATOM 523 CA GLY A 44 -7.650 -5.286 3.357 1.00 0.00 C ATOM 524 C GLY A 44 -6.828 -5.836 2.209 1.00 0.00 C ATOM 525 O GLY A 44 -7.366 -6.448 1.276 1.00 0.00 O ATOM 0 H GLY A 44 -6.184 -4.843 4.779 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.027 -6.112 3.960 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.518 -4.759 2.961 1.00 0.00 H new ATOM 529 N CYS A 45 -5.534 -5.613 2.257 1.00 0.00 N ATOM 530 CA CYS A 45 -4.636 -6.162 1.263 1.00 0.00 C ATOM 531 C CYS A 45 -3.993 -7.405 1.806 1.00 0.00 C ATOM 532 O CYS A 45 -4.196 -7.766 2.976 1.00 0.00 O ATOM 533 CB CYS A 45 -3.531 -5.184 0.899 1.00 0.00 C ATOM 534 SG CYS A 45 -4.070 -3.674 0.126 1.00 0.00 S ATOM 0 H CYS A 45 -5.077 -5.053 2.977 1.00 0.00 H new ATOM 0 HA CYS A 45 -5.226 -6.376 0.372 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -2.980 -4.932 1.805 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.832 -5.685 0.230 1.00 0.00 H new ATOM 539 N HIS A 46 -3.195 -8.039 0.989 1.00 0.00 N ATOM 540 CA HIS A 46 -2.481 -9.216 1.392 1.00 0.00 C ATOM 541 C HIS A 46 -1.007 -8.830 1.538 1.00 0.00 C ATOM 542 O HIS A 46 -0.100 -9.673 1.445 1.00 0.00 O ATOM 543 CB HIS A 46 -2.635 -10.294 0.323 1.00 0.00 C ATOM 544 CG HIS A 46 -2.423 -11.688 0.822 1.00 0.00 C ATOM 545 ND1 HIS A 46 -1.255 -12.127 1.390 1.00 0.00 N ATOM 546 CD2 HIS A 46 -3.262 -12.733 0.855 1.00 0.00 C ATOM 547 CE1 HIS A 46 -1.388 -13.377 1.747 1.00 0.00 C ATOM 548 NE2 HIS A 46 -2.596 -13.771 1.436 1.00 0.00 N ATOM 0 H HIS A 46 -3.023 -7.752 0.025 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.868 -9.605 2.334 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -3.634 -10.222 -0.108 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -1.926 -10.096 -0.481 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -0.413 -11.565 1.515 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -4.278 -12.750 0.489 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -0.629 -13.983 2.219 1.00 0.00 H new ATOM 557 N CYS A 47 -0.785 -7.553 1.753 1.00 0.00 N ATOM 558 CA CYS A 47 0.537 -7.025 1.895 1.00 0.00 C ATOM 559 C CYS A 47 1.099 -7.294 3.281 1.00 0.00 C ATOM 560 O CYS A 47 0.378 -7.232 4.294 1.00 0.00 O ATOM 561 CB CYS A 47 0.607 -5.530 1.504 1.00 0.00 C ATOM 562 SG CYS A 47 -0.554 -4.432 2.355 1.00 0.00 S ATOM 0 H CYS A 47 -1.525 -6.855 1.833 1.00 0.00 H new ATOM 0 HA CYS A 47 1.178 -7.554 1.190 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.619 -5.173 1.693 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.435 -5.447 0.431 1.00 0.00 H new ATOM 567 N VAL A 48 2.363 -7.623 3.310 1.00 0.00 N ATOM 568 CA VAL A 48 3.073 -7.971 4.522 1.00 0.00 C ATOM 569 C VAL A 48 4.183 -6.956 4.736 1.00 0.00 C ATOM 570 O VAL A 48 5.046 -6.776 3.862 1.00 0.00 O ATOM 571 CB VAL A 48 3.694 -9.401 4.426 1.00 0.00 C ATOM 572 CG1 VAL A 48 4.386 -9.794 5.726 1.00 0.00 C ATOM 573 CG2 VAL A 48 2.641 -10.435 4.045 1.00 0.00 C ATOM 0 H VAL A 48 2.946 -7.659 2.474 1.00 0.00 H new ATOM 0 HA VAL A 48 2.371 -7.963 5.356 1.00 0.00 H new ATOM 0 HB VAL A 48 4.447 -9.376 3.638 1.00 0.00 H new ATOM 0 HG11 VAL A 48 4.807 -10.794 5.626 1.00 0.00 H new ATOM 0 HG12 VAL A 48 5.184 -9.084 5.942 1.00 0.00 H new ATOM 0 HG13 VAL A 48 3.662 -9.785 6.541 1.00 0.00 H new ATOM 0 HG21 VAL A 48 3.103 -11.420 3.986 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.854 -10.448 4.799 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.211 -10.177 3.077 1.00 0.00 H new ATOM 583 N GLY A 49 4.145 -6.278 5.862 1.00 0.00 N ATOM 584 CA GLY A 49 5.129 -5.260 6.147 1.00 0.00 C ATOM 585 C GLY A 49 4.839 -4.036 5.333 1.00 0.00 C ATOM 586 O GLY A 49 5.739 -3.375 4.806 1.00 0.00 O ATOM 0 H GLY A 49 3.446 -6.413 6.592 1.00 0.00 H new ATOM 0 HA2 GLY A 49 5.115 -5.014 7.209 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.128 -5.632 5.919 1.00 0.00 H new ATOM 590 N CYS A 50 3.568 -3.772 5.199 1.00 0.00 N ATOM 591 CA CYS A 50 3.071 -2.675 4.436 1.00 0.00 C ATOM 592 C CYS A 50 3.397 -1.359 5.075 1.00 0.00 C ATOM 593 O CYS A 50 2.870 -1.028 6.140 1.00 0.00 O ATOM 594 CB CYS A 50 1.563 -2.795 4.281 1.00 0.00 C ATOM 595 SG CYS A 50 0.751 -1.258 3.792 1.00 0.00 S ATOM 0 H CYS A 50 2.835 -4.333 5.632 1.00 0.00 H new ATOM 0 HA CYS A 50 3.554 -2.709 3.460 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.344 -3.562 3.538 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.137 -3.135 5.225 1.00 0.00 H new ATOM 600 N LYS A 51 4.277 -0.632 4.465 1.00 0.00 N ATOM 601 CA LYS A 51 4.495 0.710 4.882 1.00 0.00 C ATOM 602 C LYS A 51 3.754 1.572 3.897 1.00 0.00 C ATOM 603 O LYS A 51 4.245 1.826 2.803 1.00 0.00 O ATOM 604 CB LYS A 51 5.996 1.058 4.854 1.00 0.00 C ATOM 605 CG LYS A 51 6.883 0.054 5.577 1.00 0.00 C ATOM 606 CD LYS A 51 6.482 -0.105 7.026 1.00 0.00 C ATOM 607 CE LYS A 51 7.291 -1.192 7.702 1.00 0.00 C ATOM 608 NZ LYS A 51 6.866 -1.394 9.090 1.00 0.00 N ATOM 0 H LYS A 51 4.851 -0.944 3.682 1.00 0.00 H new ATOM 0 HA LYS A 51 4.148 0.863 5.904 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.321 1.132 3.816 1.00 0.00 H new ATOM 0 HB3 LYS A 51 6.138 2.041 5.303 1.00 0.00 H new ATOM 0 HG2 LYS A 51 6.824 -0.912 5.075 1.00 0.00 H new ATOM 0 HG3 LYS A 51 7.922 0.379 5.521 1.00 0.00 H new ATOM 0 HD2 LYS A 51 6.626 0.839 7.552 1.00 0.00 H new ATOM 0 HD3 LYS A 51 5.421 -0.346 7.088 1.00 0.00 H new ATOM 0 HE2 LYS A 51 7.183 -2.125 7.148 1.00 0.00 H new ATOM 0 HE3 LYS A 51 8.348 -0.928 7.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 7.440 -2.145 9.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 6.992 -0.510 9.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 5.864 -1.670 9.109 1.00 0.00 H new ATOM 622 N ASN A 52 2.543 1.905 4.225 1.00 0.00 N ATOM 623 CA ASN A 52 1.745 2.769 3.402 1.00 0.00 C ATOM 624 C ASN A 52 1.554 4.078 4.145 1.00 0.00 C ATOM 625 O ASN A 52 0.970 4.081 5.235 1.00 0.00 O ATOM 626 CB ASN A 52 0.377 2.126 3.099 1.00 0.00 C ATOM 627 CG ASN A 52 -0.427 2.863 2.023 1.00 0.00 C ATOM 628 OD1 ASN A 52 -0.260 4.055 1.795 1.00 0.00 O ATOM 629 ND2 ASN A 52 -1.319 2.162 1.376 1.00 0.00 N ATOM 0 H ASN A 52 2.076 1.585 5.074 1.00 0.00 H new ATOM 0 HA ASN A 52 2.247 2.941 2.450 1.00 0.00 H new ATOM 0 HB2 ASN A 52 0.533 1.095 2.781 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -0.209 2.091 4.017 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.896 2.606 0.662 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -1.438 1.171 1.585 1.00 0.00 H new ATOM 636 N PRO A 53 2.068 5.196 3.613 1.00 0.00 N ATOM 637 CA PRO A 53 1.888 6.522 4.231 1.00 0.00 C ATOM 638 C PRO A 53 0.428 6.991 4.202 1.00 0.00 C ATOM 639 O PRO A 53 0.060 7.961 4.872 1.00 0.00 O ATOM 640 CB PRO A 53 2.739 7.451 3.356 1.00 0.00 C ATOM 641 CG PRO A 53 3.658 6.553 2.615 1.00 0.00 C ATOM 642 CD PRO A 53 2.910 5.270 2.411 1.00 0.00 C ATOM 0 HA PRO A 53 2.175 6.510 5.283 1.00 0.00 H new ATOM 0 HB2 PRO A 53 2.116 8.028 2.672 1.00 0.00 H new ATOM 0 HB3 PRO A 53 3.293 8.167 3.964 1.00 0.00 H new ATOM 0 HG2 PRO A 53 3.946 6.992 1.660 1.00 0.00 H new ATOM 0 HG3 PRO A 53 4.576 6.384 3.178 1.00 0.00 H new ATOM 0 HD2 PRO A 53 2.314 5.289 1.499 1.00 0.00 H new ATOM 0 HD3 PRO A 53 3.583 4.416 2.334 1.00 0.00 H new ATOM 650 N HIS A 54 -0.399 6.312 3.427 1.00 0.00 N ATOM 651 CA HIS A 54 -1.791 6.667 3.325 1.00 0.00 C ATOM 652 C HIS A 54 -2.596 6.179 4.474 1.00 0.00 C ATOM 653 O HIS A 54 -3.024 5.013 4.527 1.00 0.00 O ATOM 654 CB HIS A 54 -2.430 6.266 2.006 1.00 0.00 C ATOM 655 CG HIS A 54 -2.070 7.173 0.903 1.00 0.00 C ATOM 656 ND1 HIS A 54 -2.726 8.349 0.694 1.00 0.00 N ATOM 657 CD2 HIS A 54 -1.095 7.112 -0.028 1.00 0.00 C ATOM 658 CE1 HIS A 54 -2.184 8.982 -0.308 1.00 0.00 C ATOM 659 NE2 HIS A 54 -1.187 8.259 -0.775 1.00 0.00 N ATOM 0 H HIS A 54 -0.123 5.510 2.860 1.00 0.00 H new ATOM 0 HA HIS A 54 -1.796 7.757 3.356 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -2.123 5.251 1.752 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -3.514 6.252 2.121 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -3.521 8.683 1.239 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -0.380 6.314 -0.160 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -2.500 9.941 -0.692 1.00 0.00 H new ATOM 668 N LYS A 55 -2.745 7.056 5.407 1.00 0.00 N ATOM 669 CA LYS A 55 -3.568 6.862 6.529 1.00 0.00 C ATOM 670 C LYS A 55 -4.249 8.190 6.782 1.00 0.00 C ATOM 671 O LYS A 55 -3.901 8.949 7.708 1.00 0.00 O ATOM 672 CB LYS A 55 -2.760 6.365 7.746 1.00 0.00 C ATOM 673 CG LYS A 55 -3.576 5.684 8.867 1.00 0.00 C ATOM 674 CD LYS A 55 -4.450 6.640 9.690 1.00 0.00 C ATOM 675 CE LYS A 55 -5.151 5.903 10.826 1.00 0.00 C ATOM 676 NZ LYS A 55 -5.845 6.816 11.772 1.00 0.00 N ATOM 0 H LYS A 55 -2.274 7.961 5.399 1.00 0.00 H new ATOM 0 HA LYS A 55 -4.309 6.083 6.352 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.006 5.661 7.394 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.228 7.214 8.175 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -4.214 4.921 8.422 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -2.888 5.171 9.539 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -3.834 7.441 10.098 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -5.192 7.107 9.043 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -5.876 5.205 10.406 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -4.418 5.310 11.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -6.156 6.280 12.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -5.193 7.570 12.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -6.672 7.238 11.304 1.00 0.00 H new ATOM 690 N GLU A 56 -5.098 8.539 5.849 1.00 0.00 N ATOM 691 CA GLU A 56 -5.938 9.685 5.969 1.00 0.00 C ATOM 692 C GLU A 56 -6.924 9.353 7.050 1.00 0.00 C ATOM 693 O GLU A 56 -7.495 8.258 7.045 1.00 0.00 O ATOM 694 CB GLU A 56 -6.663 9.979 4.641 1.00 0.00 C ATOM 695 CG GLU A 56 -5.790 10.547 3.508 1.00 0.00 C ATOM 696 CD GLU A 56 -4.658 9.640 3.059 1.00 0.00 C ATOM 697 OE1 GLU A 56 -4.901 8.712 2.253 1.00 0.00 O ATOM 698 OE2 GLU A 56 -3.504 9.854 3.473 1.00 0.00 O ATOM 0 H GLU A 56 -5.221 8.024 4.977 1.00 0.00 H new ATOM 0 HA GLU A 56 -5.362 10.578 6.210 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -7.124 9.056 4.290 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -7.471 10.684 4.839 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -6.427 10.761 2.650 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -5.367 11.497 3.836 1.00 0.00 H new ATOM 705 N ASP A 57 -7.111 10.215 7.990 1.00 0.00 N ATOM 706 CA ASP A 57 -7.946 9.840 9.096 1.00 0.00 C ATOM 707 C ASP A 57 -9.372 10.196 8.859 1.00 0.00 C ATOM 708 O ASP A 57 -9.856 11.267 9.228 1.00 0.00 O ATOM 709 CB ASP A 57 -7.476 10.381 10.406 1.00 0.00 C ATOM 710 CG ASP A 57 -8.132 9.668 11.574 1.00 0.00 C ATOM 711 OD1 ASP A 57 -8.023 8.417 11.651 1.00 0.00 O ATOM 712 OD2 ASP A 57 -8.789 10.323 12.424 1.00 0.00 O ATOM 0 H ASP A 57 -6.716 11.155 8.025 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.869 8.755 9.162 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -6.393 10.275 10.476 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.696 11.447 10.460 1.00 0.00 H new ATOM 717 N TYR A 58 -9.992 9.349 8.151 1.00 0.00 N ATOM 718 CA TYR A 58 -11.385 9.434 7.897 1.00 0.00 C ATOM 719 C TYR A 58 -12.062 8.401 8.755 1.00 0.00 C ATOM 720 O TYR A 58 -11.563 7.268 8.885 1.00 0.00 O ATOM 721 CB TYR A 58 -11.719 9.276 6.387 1.00 0.00 C ATOM 722 CG TYR A 58 -11.259 7.980 5.719 1.00 0.00 C ATOM 723 CD1 TYR A 58 -9.947 7.816 5.309 1.00 0.00 C ATOM 724 CD2 TYR A 58 -12.147 6.935 5.483 1.00 0.00 C ATOM 725 CE1 TYR A 58 -9.525 6.658 4.696 1.00 0.00 C ATOM 726 CE2 TYR A 58 -11.733 5.770 4.868 1.00 0.00 C ATOM 727 CZ TYR A 58 -10.420 5.639 4.479 1.00 0.00 C ATOM 728 OH TYR A 58 -9.995 4.475 3.864 1.00 0.00 O ATOM 0 H TYR A 58 -9.540 8.546 7.712 1.00 0.00 H new ATOM 0 HA TYR A 58 -11.756 10.426 8.156 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -12.799 9.357 6.266 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -11.274 10.113 5.850 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -9.239 8.614 5.474 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -13.179 7.037 5.786 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -8.496 6.551 4.387 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -12.435 4.968 4.694 1.00 0.00 H new ATOM 0 HH TYR A 58 -10.748 3.853 3.785 1.00 0.00 H new ATOM 738 N VAL A 59 -13.110 8.783 9.396 1.00 0.00 N ATOM 739 CA VAL A 59 -13.801 7.901 10.295 1.00 0.00 C ATOM 740 C VAL A 59 -14.924 7.226 9.555 1.00 0.00 C ATOM 741 O VAL A 59 -15.849 7.928 9.112 1.00 0.00 O ATOM 742 CB VAL A 59 -14.338 8.641 11.547 1.00 0.00 C ATOM 743 CG1 VAL A 59 -14.972 7.664 12.526 1.00 0.00 C ATOM 744 CG2 VAL A 59 -13.226 9.424 12.225 1.00 0.00 C ATOM 745 OXT VAL A 59 -14.886 5.989 9.396 1.00 0.00 O ATOM 0 H VAL A 59 -13.520 9.714 9.318 1.00 0.00 H new ATOM 0 HA VAL A 59 -13.092 7.156 10.655 1.00 0.00 H new ATOM 0 HB VAL A 59 -15.106 9.342 11.220 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -15.341 8.208 13.396 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -15.802 7.150 12.041 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -14.228 6.933 12.844 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -13.624 9.936 13.101 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -12.435 8.740 12.532 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -12.821 10.158 11.528 1.00 0.00 H new TER 755 VAL A 59 HETATM 756 ZN ZN A 101 1.337 -2.681 -1.686 1.00 0.00 ZN HETATM 757 ZN ZN A 102 -2.385 -2.401 -0.781 1.00 0.00 ZN HETATM 758 ZN ZN A 103 0.185 -2.301 1.856 1.00 0.00 ZN