USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=18 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 52 ASN : amide:sc= 1.77 K(o=1.6,f=-8.7!) USER MOD Set 1.2: A 54 HIS :FLIP no HD1:sc= -0.134 F(o=1.1,f=1.6) USER MOD Set 2.1: A 23 ASN : amide:sc= -0.34 K(o=-0.17,f=-14!) USER MOD Set 2.2: A 26 THR OG1 : rot 180:sc= 0.172 USER MOD Set 3.1: A 21 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 30 ASN : amide:sc= 1.44 K(o=1.4,f=-5.8!) USER MOD Set 4.1: A 11 LYS NZ :NH3+ 167:sc= 0.485! (180deg=-0.966!) USER MOD Set 4.2: A 40 ASN : amide:sc= -0.563 K(o=-0.33,f=-8.3!) USER MOD Set 4.3: A 41 SER OG : rot 156:sc= -0.251 USER MOD Single : A 8 SER OG : rot 35:sc= 0.0991 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= -0.0109 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0183 USER MOD Single : A 27 THR OG1 : rot -111:sc= 1.35 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+ 175:sc= 0 (180deg=-0.0192) USER MOD Single : A 38 SER OG : rot 89:sc= 0.912 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 LYS NZ :NH3+ 153:sc= -0.61 (180deg=-1.15) USER MOD Single : A 55 LYS NZ :NH3+ -145:sc= 2.44 (180deg=1.37) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 8 -18.818 4.514 -7.158 1.00 0.00 N ATOM 2 CA SER A 8 -17.893 4.850 -6.091 1.00 0.00 C ATOM 3 C SER A 8 -16.541 4.184 -6.370 1.00 0.00 C ATOM 4 O SER A 8 -16.503 3.019 -6.790 1.00 0.00 O ATOM 5 CB SER A 8 -18.462 4.370 -4.757 1.00 0.00 C ATOM 6 OG SER A 8 -19.770 4.909 -4.521 1.00 0.00 O ATOM 0 HA SER A 8 -17.752 5.930 -6.043 1.00 0.00 H new ATOM 0 HB2 SER A 8 -18.509 3.281 -4.751 1.00 0.00 H new ATOM 0 HB3 SER A 8 -17.794 4.665 -3.948 1.00 0.00 H new ATOM 0 HG SER A 8 -20.250 4.986 -5.372 1.00 0.00 H new ATOM 14 N PRO A 9 -15.422 4.918 -6.187 1.00 0.00 N ATOM 15 CA PRO A 9 -14.074 4.393 -6.436 1.00 0.00 C ATOM 16 C PRO A 9 -13.726 3.193 -5.552 1.00 0.00 C ATOM 17 O PRO A 9 -13.742 3.299 -4.312 1.00 0.00 O ATOM 18 CB PRO A 9 -13.138 5.564 -6.099 1.00 0.00 C ATOM 19 CG PRO A 9 -13.964 6.529 -5.328 1.00 0.00 C ATOM 20 CD PRO A 9 -15.386 6.321 -5.752 1.00 0.00 C ATOM 0 HA PRO A 9 -13.987 4.036 -7.462 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -12.283 5.226 -5.514 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.743 6.023 -7.005 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -13.852 6.363 -4.257 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -13.648 7.553 -5.527 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -16.079 6.503 -4.930 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -15.665 6.997 -6.560 1.00 0.00 H new ATOM 28 N PRO A 10 -13.452 2.030 -6.163 1.00 0.00 N ATOM 29 CA PRO A 10 -13.020 0.844 -5.434 1.00 0.00 C ATOM 30 C PRO A 10 -11.603 1.050 -4.914 1.00 0.00 C ATOM 31 O PRO A 10 -10.777 1.709 -5.580 1.00 0.00 O ATOM 32 CB PRO A 10 -13.038 -0.277 -6.495 1.00 0.00 C ATOM 33 CG PRO A 10 -13.751 0.296 -7.671 1.00 0.00 C ATOM 34 CD PRO A 10 -13.538 1.773 -7.608 1.00 0.00 C ATOM 0 HA PRO A 10 -13.652 0.618 -4.575 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -12.026 -0.582 -6.761 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -13.550 -1.163 -6.120 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -13.359 -0.114 -8.602 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -14.813 0.054 -7.638 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.627 2.073 -8.127 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -14.361 2.320 -8.068 1.00 0.00 H new ATOM 42 N LYS A 11 -11.309 0.513 -3.758 1.00 0.00 N ATOM 43 CA LYS A 11 -10.008 0.705 -3.186 1.00 0.00 C ATOM 44 C LYS A 11 -9.105 -0.492 -3.469 1.00 0.00 C ATOM 45 O LYS A 11 -9.418 -1.620 -3.082 1.00 0.00 O ATOM 46 CB LYS A 11 -10.085 1.068 -1.684 1.00 0.00 C ATOM 47 CG LYS A 11 -10.726 0.048 -0.766 1.00 0.00 C ATOM 48 CD LYS A 11 -10.881 0.563 0.686 1.00 0.00 C ATOM 49 CE LYS A 11 -9.549 0.908 1.395 1.00 0.00 C ATOM 50 NZ LYS A 11 -8.957 2.227 0.996 1.00 0.00 N ATOM 0 H LYS A 11 -11.948 -0.055 -3.201 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.548 1.565 -3.672 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.072 1.256 -1.328 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.635 2.004 -1.589 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.707 -0.221 -1.158 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.124 -0.860 -0.762 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.513 1.451 0.677 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -11.403 -0.193 1.272 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.715 0.909 2.472 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.825 0.120 1.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.200 2.484 1.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.564 2.155 0.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.696 2.959 1.013 1.00 0.00 H new ATOM 64 N PRO A 12 -8.004 -0.265 -4.219 1.00 0.00 N ATOM 65 CA PRO A 12 -7.054 -1.317 -4.601 1.00 0.00 C ATOM 66 C PRO A 12 -6.455 -2.065 -3.421 1.00 0.00 C ATOM 67 O PRO A 12 -6.297 -1.523 -2.324 1.00 0.00 O ATOM 68 CB PRO A 12 -5.947 -0.562 -5.335 1.00 0.00 C ATOM 69 CG PRO A 12 -6.596 0.672 -5.815 1.00 0.00 C ATOM 70 CD PRO A 12 -7.609 1.036 -4.780 1.00 0.00 C ATOM 0 HA PRO A 12 -7.556 -2.082 -5.193 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.112 -0.339 -4.671 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.548 -1.148 -6.163 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.866 1.471 -5.944 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.069 0.512 -6.784 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.187 1.691 -4.018 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.459 1.560 -5.216 1.00 0.00 H new ATOM 78 N LYS A 13 -6.121 -3.298 -3.675 1.00 0.00 N ATOM 79 CA LYS A 13 -5.520 -4.181 -2.715 1.00 0.00 C ATOM 80 C LYS A 13 -4.262 -4.718 -3.351 1.00 0.00 C ATOM 81 O LYS A 13 -4.176 -4.767 -4.581 1.00 0.00 O ATOM 82 CB LYS A 13 -6.483 -5.316 -2.374 1.00 0.00 C ATOM 83 CG LYS A 13 -7.805 -4.826 -1.785 1.00 0.00 C ATOM 84 CD LYS A 13 -8.814 -5.945 -1.591 1.00 0.00 C ATOM 85 CE LYS A 13 -9.117 -6.657 -2.898 1.00 0.00 C ATOM 86 NZ LYS A 13 -10.233 -7.605 -2.775 1.00 0.00 N ATOM 0 H LYS A 13 -6.264 -3.731 -4.587 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.289 -3.661 -1.785 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.686 -5.895 -3.275 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.004 -5.990 -1.664 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.614 -4.345 -0.826 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.232 -4.068 -2.442 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.428 -6.662 -0.866 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.736 -5.537 -1.176 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.354 -5.919 -3.664 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.227 -7.190 -3.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.401 -8.065 -3.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.999 -8.327 -2.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.091 -7.095 -2.481 1.00 0.00 H new ATOM 100 N CYS A 14 -3.291 -5.079 -2.560 1.00 0.00 N ATOM 101 CA CYS A 14 -2.025 -5.513 -3.101 1.00 0.00 C ATOM 102 C CYS A 14 -1.487 -6.712 -2.348 1.00 0.00 C ATOM 103 O CYS A 14 -1.988 -7.066 -1.249 1.00 0.00 O ATOM 104 CB CYS A 14 -1.014 -4.376 -3.011 1.00 0.00 C ATOM 105 SG CYS A 14 -0.666 -3.864 -1.322 1.00 0.00 S ATOM 0 H CYS A 14 -3.347 -5.083 -1.542 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.183 -5.798 -4.141 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.084 -4.687 -3.488 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.389 -3.520 -3.573 1.00 0.00 H new ATOM 110 N ARG A 15 -0.453 -7.300 -2.916 1.00 0.00 N ATOM 111 CA ARG A 15 0.233 -8.445 -2.356 1.00 0.00 C ATOM 112 C ARG A 15 1.705 -8.088 -2.189 1.00 0.00 C ATOM 113 O ARG A 15 2.581 -8.954 -2.241 1.00 0.00 O ATOM 114 CB ARG A 15 0.089 -9.654 -3.295 1.00 0.00 C ATOM 115 CG ARG A 15 -1.345 -10.121 -3.502 1.00 0.00 C ATOM 116 CD ARG A 15 -1.420 -11.267 -4.501 1.00 0.00 C ATOM 117 NE ARG A 15 -0.699 -12.473 -4.046 1.00 0.00 N ATOM 118 CZ ARG A 15 0.104 -13.227 -4.814 1.00 0.00 C ATOM 119 NH1 ARG A 15 0.366 -12.865 -6.075 1.00 0.00 N ATOM 120 NH2 ARG A 15 0.637 -14.344 -4.318 1.00 0.00 N ATOM 0 H ARG A 15 -0.057 -6.986 -3.802 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.200 -8.705 -1.390 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.519 -9.400 -4.264 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.674 -10.482 -2.894 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.766 -10.440 -2.549 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.952 -9.288 -3.856 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.465 -11.520 -4.679 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.005 -10.939 -5.454 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.820 -12.755 -3.073 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.045 -12.013 -6.457 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.977 -13.441 -6.655 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.434 -14.623 -3.358 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.247 -14.919 -4.898 1.00 0.00 H new ATOM 134 N CYS A 16 1.961 -6.796 -1.992 1.00 0.00 N ATOM 135 CA CYS A 16 3.314 -6.271 -1.781 1.00 0.00 C ATOM 136 C CYS A 16 4.012 -7.013 -0.659 1.00 0.00 C ATOM 137 O CYS A 16 3.422 -7.292 0.363 1.00 0.00 O ATOM 138 CB CYS A 16 3.277 -4.775 -1.475 1.00 0.00 C ATOM 139 SG CYS A 16 2.740 -3.744 -2.843 1.00 0.00 S ATOM 0 H CYS A 16 1.235 -6.079 -1.974 1.00 0.00 H new ATOM 0 HA CYS A 16 3.876 -6.423 -2.702 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.612 -4.607 -0.628 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.273 -4.456 -1.166 1.00 0.00 H new ATOM 144 N GLY A 17 5.230 -7.385 -0.887 1.00 0.00 N ATOM 145 CA GLY A 17 5.964 -8.155 0.077 1.00 0.00 C ATOM 146 C GLY A 17 6.090 -9.545 -0.447 1.00 0.00 C ATOM 147 O GLY A 17 7.131 -10.178 -0.347 1.00 0.00 O ATOM 0 H GLY A 17 5.746 -7.168 -1.740 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.949 -7.719 0.243 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.449 -8.155 1.038 1.00 0.00 H new ATOM 151 N ILE A 18 5.010 -10.005 -1.040 1.00 0.00 N ATOM 152 CA ILE A 18 4.966 -11.275 -1.711 1.00 0.00 C ATOM 153 C ILE A 18 5.385 -11.018 -3.153 1.00 0.00 C ATOM 154 O ILE A 18 6.116 -11.796 -3.772 1.00 0.00 O ATOM 155 CB ILE A 18 3.526 -11.857 -1.692 1.00 0.00 C ATOM 156 CG1 ILE A 18 2.990 -11.890 -0.251 1.00 0.00 C ATOM 157 CG2 ILE A 18 3.500 -13.253 -2.313 1.00 0.00 C ATOM 158 CD1 ILE A 18 1.579 -12.438 -0.116 1.00 0.00 C ATOM 0 H ILE A 18 4.127 -9.495 -1.067 1.00 0.00 H new ATOM 0 HA ILE A 18 5.623 -11.991 -1.217 1.00 0.00 H new ATOM 0 HB ILE A 18 2.880 -11.213 -2.288 1.00 0.00 H new ATOM 0 HG12 ILE A 18 3.661 -12.495 0.359 1.00 0.00 H new ATOM 0 HG13 ILE A 18 3.014 -10.879 0.155 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.482 -13.643 -2.290 1.00 0.00 H new ATOM 0 HG22 ILE A 18 3.844 -13.198 -3.346 1.00 0.00 H new ATOM 0 HG23 ILE A 18 4.155 -13.915 -1.747 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.282 -12.425 0.933 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.892 -11.821 -0.695 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.549 -13.462 -0.488 1.00 0.00 H new ATOM 170 N SER A 19 4.878 -9.922 -3.684 1.00 0.00 N ATOM 171 CA SER A 19 5.207 -9.430 -4.999 1.00 0.00 C ATOM 172 C SER A 19 5.005 -7.910 -5.034 1.00 0.00 C ATOM 173 O SER A 19 3.882 -7.421 -4.902 1.00 0.00 O ATOM 174 CB SER A 19 4.332 -10.114 -6.060 1.00 0.00 C ATOM 175 OG SER A 19 4.559 -11.525 -6.067 1.00 0.00 O ATOM 0 H SER A 19 4.205 -9.334 -3.193 1.00 0.00 H new ATOM 0 HA SER A 19 6.249 -9.659 -5.221 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.280 -9.911 -5.858 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.553 -9.700 -7.044 1.00 0.00 H new ATOM 0 HG SER A 19 3.992 -11.944 -6.748 1.00 0.00 H new ATOM 181 N GLY A 20 6.091 -7.181 -5.130 1.00 0.00 N ATOM 182 CA GLY A 20 6.035 -5.740 -5.219 1.00 0.00 C ATOM 183 C GLY A 20 7.410 -5.164 -5.445 1.00 0.00 C ATOM 184 O GLY A 20 7.673 -4.527 -6.472 1.00 0.00 O ATOM 0 H GLY A 20 7.035 -7.567 -5.149 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.374 -5.447 -6.035 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.610 -5.331 -4.302 1.00 0.00 H new ATOM 188 N SER A 21 8.284 -5.416 -4.500 1.00 0.00 N ATOM 189 CA SER A 21 9.662 -4.982 -4.533 1.00 0.00 C ATOM 190 C SER A 21 10.413 -5.691 -3.413 1.00 0.00 C ATOM 191 O SER A 21 9.779 -6.219 -2.479 1.00 0.00 O ATOM 192 CB SER A 21 9.753 -3.438 -4.397 1.00 0.00 C ATOM 193 OG SER A 21 9.020 -2.955 -3.270 1.00 0.00 O ATOM 0 H SER A 21 8.049 -5.945 -3.660 1.00 0.00 H new ATOM 0 HA SER A 21 10.117 -5.241 -5.489 1.00 0.00 H new ATOM 0 HB2 SER A 21 10.798 -3.144 -4.303 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.371 -2.971 -5.305 1.00 0.00 H new ATOM 0 HG SER A 21 9.104 -1.980 -3.219 1.00 0.00 H new ATOM 199 N SER A 22 11.723 -5.756 -3.497 1.00 0.00 N ATOM 200 CA SER A 22 12.496 -6.374 -2.456 1.00 0.00 C ATOM 201 C SER A 22 12.882 -5.302 -1.452 1.00 0.00 C ATOM 202 O SER A 22 13.972 -4.715 -1.508 1.00 0.00 O ATOM 203 CB SER A 22 13.731 -7.097 -3.023 1.00 0.00 C ATOM 204 OG SER A 22 14.433 -7.815 -2.015 1.00 0.00 O ATOM 0 H SER A 22 12.270 -5.388 -4.276 1.00 0.00 H new ATOM 0 HA SER A 22 11.900 -7.140 -1.960 1.00 0.00 H new ATOM 0 HB2 SER A 22 13.420 -7.785 -3.809 1.00 0.00 H new ATOM 0 HB3 SER A 22 14.399 -6.369 -3.482 1.00 0.00 H new ATOM 0 HG SER A 22 15.209 -8.262 -2.412 1.00 0.00 H new ATOM 210 N ASN A 23 11.951 -4.997 -0.601 1.00 0.00 N ATOM 211 CA ASN A 23 12.100 -3.964 0.376 1.00 0.00 C ATOM 212 C ASN A 23 11.159 -4.318 1.501 1.00 0.00 C ATOM 213 O ASN A 23 10.135 -4.952 1.258 1.00 0.00 O ATOM 214 CB ASN A 23 11.741 -2.606 -0.281 1.00 0.00 C ATOM 215 CG ASN A 23 12.052 -1.373 0.558 1.00 0.00 C ATOM 216 OD1 ASN A 23 11.965 -1.378 1.780 1.00 0.00 O ATOM 217 ND2 ASN A 23 12.436 -0.313 -0.100 1.00 0.00 N ATOM 0 H ASN A 23 11.048 -5.470 -0.566 1.00 0.00 H new ATOM 0 HA ASN A 23 13.117 -3.878 0.759 1.00 0.00 H new ATOM 0 HB2 ASN A 23 12.277 -2.526 -1.227 1.00 0.00 H new ATOM 0 HB3 ASN A 23 10.677 -2.606 -0.517 1.00 0.00 H new ATOM 0 HD21 ASN A 23 12.673 0.542 0.404 1.00 0.00 H new ATOM 0 HD22 ASN A 23 12.499 -0.339 -1.118 1.00 0.00 H new ATOM 224 N THR A 24 11.513 -3.981 2.699 1.00 0.00 N ATOM 225 CA THR A 24 10.728 -4.329 3.854 1.00 0.00 C ATOM 226 C THR A 24 9.958 -3.136 4.434 1.00 0.00 C ATOM 227 O THR A 24 9.106 -3.309 5.311 1.00 0.00 O ATOM 228 CB THR A 24 11.656 -4.919 4.909 1.00 0.00 C ATOM 229 OG1 THR A 24 12.880 -4.140 4.929 1.00 0.00 O ATOM 230 CG2 THR A 24 11.974 -6.372 4.596 1.00 0.00 C ATOM 0 H THR A 24 12.359 -3.453 2.912 1.00 0.00 H new ATOM 0 HA THR A 24 9.977 -5.057 3.546 1.00 0.00 H new ATOM 0 HB THR A 24 11.167 -4.884 5.883 1.00 0.00 H new ATOM 0 HG1 THR A 24 13.489 -4.505 5.604 1.00 0.00 H new ATOM 0 HG21 THR A 24 12.638 -6.772 5.362 1.00 0.00 H new ATOM 0 HG22 THR A 24 11.051 -6.951 4.577 1.00 0.00 H new ATOM 0 HG23 THR A 24 12.462 -6.436 3.624 1.00 0.00 H new ATOM 238 N LEU A 25 10.280 -1.937 3.979 1.00 0.00 N ATOM 239 CA LEU A 25 9.623 -0.747 4.481 1.00 0.00 C ATOM 240 C LEU A 25 8.983 0.088 3.369 1.00 0.00 C ATOM 241 O LEU A 25 7.820 0.461 3.454 1.00 0.00 O ATOM 242 CB LEU A 25 10.537 0.124 5.394 1.00 0.00 C ATOM 243 CG LEU A 25 11.854 0.682 4.804 1.00 0.00 C ATOM 244 CD1 LEU A 25 12.378 1.779 5.702 1.00 0.00 C ATOM 245 CD2 LEU A 25 12.921 -0.404 4.693 1.00 0.00 C ATOM 0 H LEU A 25 10.989 -1.764 3.266 1.00 0.00 H new ATOM 0 HA LEU A 25 8.815 -1.115 5.113 1.00 0.00 H new ATOM 0 HB2 LEU A 25 9.946 0.970 5.744 1.00 0.00 H new ATOM 0 HB3 LEU A 25 10.793 -0.471 6.271 1.00 0.00 H new ATOM 0 HG LEU A 25 11.639 1.065 3.806 1.00 0.00 H new ATOM 0 HD11 LEU A 25 13.306 2.175 5.289 1.00 0.00 H new ATOM 0 HD12 LEU A 25 11.640 2.579 5.768 1.00 0.00 H new ATOM 0 HD13 LEU A 25 12.566 1.376 6.697 1.00 0.00 H new ATOM 0 HD21 LEU A 25 13.833 0.023 4.275 1.00 0.00 H new ATOM 0 HD22 LEU A 25 13.131 -0.810 5.682 1.00 0.00 H new ATOM 0 HD23 LEU A 25 12.562 -1.201 4.042 1.00 0.00 H new ATOM 257 N THR A 26 9.717 0.344 2.302 1.00 0.00 N ATOM 258 CA THR A 26 9.205 1.189 1.235 1.00 0.00 C ATOM 259 C THR A 26 8.360 0.355 0.240 1.00 0.00 C ATOM 260 O THR A 26 7.993 0.824 -0.833 1.00 0.00 O ATOM 261 CB THR A 26 10.367 1.866 0.486 1.00 0.00 C ATOM 262 OG1 THR A 26 11.465 2.043 1.402 1.00 0.00 O ATOM 263 CG2 THR A 26 9.948 3.242 -0.032 1.00 0.00 C ATOM 0 H THR A 26 10.659 -0.016 2.150 1.00 0.00 H new ATOM 0 HA THR A 26 8.572 1.956 1.681 1.00 0.00 H new ATOM 0 HB THR A 26 10.654 1.238 -0.357 1.00 0.00 H new ATOM 0 HG1 THR A 26 12.213 2.472 0.937 1.00 0.00 H new ATOM 0 HG21 THR A 26 10.784 3.703 -0.558 1.00 0.00 H new ATOM 0 HG22 THR A 26 9.105 3.133 -0.715 1.00 0.00 H new ATOM 0 HG23 THR A 26 9.655 3.873 0.807 1.00 0.00 H new ATOM 271 N THR A 27 8.040 -0.854 0.646 1.00 0.00 N ATOM 272 CA THR A 27 7.293 -1.832 -0.107 1.00 0.00 C ATOM 273 C THR A 27 5.946 -1.255 -0.611 1.00 0.00 C ATOM 274 O THR A 27 5.705 -1.157 -1.805 1.00 0.00 O ATOM 275 CB THR A 27 7.036 -2.985 0.849 1.00 0.00 C ATOM 276 OG1 THR A 27 8.210 -3.117 1.658 1.00 0.00 O ATOM 277 CG2 THR A 27 6.806 -4.276 0.099 1.00 0.00 C ATOM 0 H THR A 27 8.312 -1.199 1.567 1.00 0.00 H new ATOM 0 HA THR A 27 7.850 -2.144 -0.991 1.00 0.00 H new ATOM 0 HB THR A 27 6.146 -2.785 1.445 1.00 0.00 H new ATOM 0 HG1 THR A 27 8.669 -3.953 1.434 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.625 -5.082 0.810 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.941 -4.168 -0.555 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.686 -4.511 -0.500 1.00 0.00 H new ATOM 285 N CYS A 28 5.088 -0.889 0.310 1.00 0.00 N ATOM 286 CA CYS A 28 3.817 -0.262 -0.032 1.00 0.00 C ATOM 287 C CYS A 28 3.928 1.252 -0.155 1.00 0.00 C ATOM 288 O CYS A 28 2.978 1.932 -0.515 1.00 0.00 O ATOM 289 CB CYS A 28 2.701 -0.695 0.914 1.00 0.00 C ATOM 290 SG CYS A 28 2.205 -2.418 0.663 1.00 0.00 S ATOM 0 H CYS A 28 5.241 -1.012 1.311 1.00 0.00 H new ATOM 0 HA CYS A 28 3.544 -0.621 -1.024 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.031 -0.562 1.944 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.836 -0.047 0.770 1.00 0.00 H new ATOM 295 N ARG A 29 5.100 1.759 0.152 1.00 0.00 N ATOM 296 CA ARG A 29 5.353 3.190 0.192 1.00 0.00 C ATOM 297 C ARG A 29 5.939 3.678 -1.142 1.00 0.00 C ATOM 298 O ARG A 29 6.351 4.830 -1.267 1.00 0.00 O ATOM 299 CB ARG A 29 6.334 3.471 1.336 1.00 0.00 C ATOM 300 CG ARG A 29 6.467 4.922 1.771 1.00 0.00 C ATOM 301 CD ARG A 29 7.451 5.035 2.922 1.00 0.00 C ATOM 302 NE ARG A 29 7.508 6.384 3.496 1.00 0.00 N ATOM 303 CZ ARG A 29 8.306 6.743 4.514 1.00 0.00 C ATOM 304 NH1 ARG A 29 9.258 5.914 4.943 1.00 0.00 N ATOM 305 NH2 ARG A 29 8.190 7.946 5.053 1.00 0.00 N ATOM 0 H ARG A 29 5.914 1.190 0.384 1.00 0.00 H new ATOM 0 HA ARG A 29 4.417 3.724 0.357 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.029 2.882 2.201 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.319 3.112 1.037 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.805 5.531 0.933 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.494 5.309 2.075 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.173 4.326 3.702 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.444 4.752 2.573 1.00 0.00 H new ATOM 0 HE ARG A 29 6.900 7.098 3.094 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.381 5.005 4.497 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.863 6.189 5.717 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.494 8.600 4.695 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.796 8.219 5.827 1.00 0.00 H new ATOM 319 N ASN A 30 5.983 2.814 -2.131 1.00 0.00 N ATOM 320 CA ASN A 30 6.515 3.203 -3.428 1.00 0.00 C ATOM 321 C ASN A 30 5.421 3.048 -4.478 1.00 0.00 C ATOM 322 O ASN A 30 4.391 2.418 -4.210 1.00 0.00 O ATOM 323 CB ASN A 30 7.805 2.422 -3.805 1.00 0.00 C ATOM 324 CG ASN A 30 7.567 1.016 -4.313 1.00 0.00 C ATOM 325 OD1 ASN A 30 7.374 0.807 -5.491 1.00 0.00 O ATOM 326 ND2 ASN A 30 7.609 0.055 -3.447 1.00 0.00 N ATOM 0 H ASN A 30 5.662 1.848 -2.070 1.00 0.00 H new ATOM 0 HA ASN A 30 6.819 4.249 -3.380 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.343 2.983 -4.569 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.453 2.373 -2.930 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.478 -0.910 -3.750 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.773 0.263 -2.462 1.00 0.00 H new ATOM 333 N SER A 31 5.652 3.568 -5.661 1.00 0.00 N ATOM 334 CA SER A 31 4.631 3.661 -6.692 1.00 0.00 C ATOM 335 C SER A 31 4.289 2.326 -7.385 1.00 0.00 C ATOM 336 O SER A 31 3.430 2.296 -8.265 1.00 0.00 O ATOM 337 CB SER A 31 5.029 4.724 -7.701 1.00 0.00 C ATOM 338 OG SER A 31 5.291 5.963 -7.037 1.00 0.00 O ATOM 0 H SER A 31 6.558 3.942 -5.942 1.00 0.00 H new ATOM 0 HA SER A 31 3.707 3.946 -6.189 1.00 0.00 H new ATOM 0 HB2 SER A 31 5.915 4.402 -8.249 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.233 4.857 -8.433 1.00 0.00 H new ATOM 0 HG SER A 31 5.548 6.640 -7.697 1.00 0.00 H new ATOM 344 N ARG A 32 4.950 1.239 -7.010 1.00 0.00 N ATOM 345 CA ARG A 32 4.626 -0.067 -7.583 1.00 0.00 C ATOM 346 C ARG A 32 3.462 -0.684 -6.831 1.00 0.00 C ATOM 347 O ARG A 32 2.849 -1.671 -7.277 1.00 0.00 O ATOM 348 CB ARG A 32 5.843 -0.991 -7.581 1.00 0.00 C ATOM 349 CG ARG A 32 7.004 -0.394 -8.340 1.00 0.00 C ATOM 350 CD ARG A 32 8.252 -1.243 -8.282 1.00 0.00 C ATOM 351 NE ARG A 32 9.369 -0.504 -8.872 1.00 0.00 N ATOM 352 CZ ARG A 32 10.581 -0.971 -9.145 1.00 0.00 C ATOM 353 NH1 ARG A 32 10.871 -2.253 -8.973 1.00 0.00 N ATOM 354 NH2 ARG A 32 11.502 -0.138 -9.622 1.00 0.00 N ATOM 0 H ARG A 32 5.703 1.231 -6.322 1.00 0.00 H new ATOM 0 HA ARG A 32 4.333 0.072 -8.624 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.145 -1.191 -6.553 1.00 0.00 H new ATOM 0 HB3 ARG A 32 5.573 -1.949 -8.026 1.00 0.00 H new ATOM 0 HG2 ARG A 32 6.715 -0.254 -9.382 1.00 0.00 H new ATOM 0 HG3 ARG A 32 7.225 0.594 -7.935 1.00 0.00 H new ATOM 0 HD2 ARG A 32 8.480 -1.505 -7.249 1.00 0.00 H new ATOM 0 HD3 ARG A 32 8.095 -2.178 -8.820 1.00 0.00 H new ATOM 0 HE ARG A 32 9.198 0.476 -9.098 1.00 0.00 H new ATOM 0 HH11 ARG A 32 10.158 -2.895 -8.627 1.00 0.00 H new ATOM 0 HH12 ARG A 32 11.807 -2.597 -9.187 1.00 0.00 H new ATOM 0 HH21 ARG A 32 11.272 0.844 -9.773 1.00 0.00 H new ATOM 0 HH22 ARG A 32 12.438 -0.482 -9.837 1.00 0.00 H new ATOM 368 N CYS A 33 3.145 -0.090 -5.694 1.00 0.00 N ATOM 369 CA CYS A 33 2.016 -0.498 -4.910 1.00 0.00 C ATOM 370 C CYS A 33 0.775 0.195 -5.464 1.00 0.00 C ATOM 371 O CYS A 33 0.662 1.429 -5.387 1.00 0.00 O ATOM 372 CB CYS A 33 2.224 -0.132 -3.435 1.00 0.00 C ATOM 373 SG CYS A 33 0.847 -0.572 -2.339 1.00 0.00 S ATOM 0 H CYS A 33 3.670 0.689 -5.297 1.00 0.00 H new ATOM 0 HA CYS A 33 1.895 -1.580 -4.967 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.127 -0.626 -3.077 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.398 0.942 -3.363 1.00 0.00 H new ATOM 378 N PRO A 34 -0.187 -0.579 -6.024 1.00 0.00 N ATOM 379 CA PRO A 34 -1.388 -0.025 -6.673 1.00 0.00 C ATOM 380 C PRO A 34 -2.224 0.816 -5.721 1.00 0.00 C ATOM 381 O PRO A 34 -2.924 1.736 -6.139 1.00 0.00 O ATOM 382 CB PRO A 34 -2.172 -1.265 -7.132 1.00 0.00 C ATOM 383 CG PRO A 34 -1.615 -2.396 -6.337 1.00 0.00 C ATOM 384 CD PRO A 34 -0.181 -2.056 -6.075 1.00 0.00 C ATOM 0 HA PRO A 34 -1.127 0.646 -7.491 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.240 -1.145 -6.951 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -2.047 -1.436 -8.201 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.162 -2.522 -5.403 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -1.699 -3.335 -6.884 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.171 -2.490 -5.139 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.472 -2.429 -6.864 1.00 0.00 H new ATOM 392 N CYS A 35 -2.122 0.498 -4.441 1.00 0.00 N ATOM 393 CA CYS A 35 -2.819 1.218 -3.398 1.00 0.00 C ATOM 394 C CYS A 35 -2.270 2.617 -3.304 1.00 0.00 C ATOM 395 O CYS A 35 -2.975 3.576 -3.569 1.00 0.00 O ATOM 396 CB CYS A 35 -2.628 0.512 -2.072 1.00 0.00 C ATOM 397 SG CYS A 35 -3.152 -1.195 -2.093 1.00 0.00 S ATOM 0 H CYS A 35 -1.548 -0.273 -4.098 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.882 1.256 -3.635 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.575 0.557 -1.793 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.185 1.045 -1.302 1.00 0.00 H new ATOM 402 N TYR A 36 -0.986 2.703 -2.987 1.00 0.00 N ATOM 403 CA TYR A 36 -0.257 3.959 -2.852 1.00 0.00 C ATOM 404 C TYR A 36 -0.416 4.810 -4.098 1.00 0.00 C ATOM 405 O TYR A 36 -0.721 6.006 -4.018 1.00 0.00 O ATOM 406 CB TYR A 36 1.236 3.648 -2.615 1.00 0.00 C ATOM 407 CG TYR A 36 2.174 4.852 -2.623 1.00 0.00 C ATOM 408 CD1 TYR A 36 2.705 5.323 -3.821 1.00 0.00 C ATOM 409 CD2 TYR A 36 2.536 5.496 -1.450 1.00 0.00 C ATOM 410 CE1 TYR A 36 3.556 6.392 -3.859 1.00 0.00 C ATOM 411 CE2 TYR A 36 3.401 6.577 -1.471 1.00 0.00 C ATOM 412 CZ TYR A 36 3.910 7.021 -2.682 1.00 0.00 C ATOM 413 OH TYR A 36 4.777 8.098 -2.713 1.00 0.00 O ATOM 0 H TYR A 36 -0.407 1.882 -2.812 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.660 4.517 -2.007 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.334 3.141 -1.655 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.568 2.947 -3.381 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.437 4.831 -4.744 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.138 5.150 -0.507 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.948 6.742 -4.802 1.00 0.00 H new ATOM 0 HE2 TYR A 36 3.677 7.071 -0.551 1.00 0.00 H new ATOM 0 HH TYR A 36 4.923 8.427 -1.801 1.00 0.00 H new ATOM 423 N LYS A 37 -0.257 4.174 -5.241 1.00 0.00 N ATOM 424 CA LYS A 37 -0.297 4.851 -6.514 1.00 0.00 C ATOM 425 C LYS A 37 -1.713 5.398 -6.800 1.00 0.00 C ATOM 426 O LYS A 37 -1.876 6.371 -7.523 1.00 0.00 O ATOM 427 CB LYS A 37 0.152 3.896 -7.614 1.00 0.00 C ATOM 428 CG LYS A 37 0.679 4.589 -8.849 1.00 0.00 C ATOM 429 CD LYS A 37 0.974 3.589 -9.956 1.00 0.00 C ATOM 430 CE LYS A 37 1.541 4.263 -11.194 1.00 0.00 C ATOM 431 NZ LYS A 37 2.918 4.755 -10.987 1.00 0.00 N ATOM 0 H LYS A 37 -0.096 3.169 -5.309 1.00 0.00 H new ATOM 0 HA LYS A 37 0.384 5.701 -6.486 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.928 3.241 -7.218 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.688 3.261 -7.896 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.051 5.319 -9.199 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.586 5.140 -8.601 1.00 0.00 H new ATOM 0 HD2 LYS A 37 1.681 2.844 -9.593 1.00 0.00 H new ATOM 0 HD3 LYS A 37 0.059 3.058 -10.219 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.531 3.558 -12.025 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.899 5.097 -11.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 3.291 5.130 -11.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 2.913 5.509 -10.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 3.521 3.973 -10.662 1.00 0.00 H new ATOM 445 N SER A 38 -2.719 4.781 -6.197 1.00 0.00 N ATOM 446 CA SER A 38 -4.101 5.222 -6.349 1.00 0.00 C ATOM 447 C SER A 38 -4.559 5.990 -5.098 1.00 0.00 C ATOM 448 O SER A 38 -5.760 6.173 -4.878 1.00 0.00 O ATOM 449 CB SER A 38 -5.016 4.024 -6.583 1.00 0.00 C ATOM 450 OG SER A 38 -4.601 3.270 -7.721 1.00 0.00 O ATOM 0 H SER A 38 -2.604 3.967 -5.593 1.00 0.00 H new ATOM 0 HA SER A 38 -4.157 5.886 -7.212 1.00 0.00 H new ATOM 0 HB2 SER A 38 -5.015 3.385 -5.700 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.040 4.368 -6.726 1.00 0.00 H new ATOM 0 HG SER A 38 -3.949 2.593 -7.445 1.00 0.00 H new ATOM 456 N TYR A 39 -3.579 6.409 -4.275 1.00 0.00 N ATOM 457 CA TYR A 39 -3.806 7.219 -3.058 1.00 0.00 C ATOM 458 C TYR A 39 -4.587 6.446 -1.988 1.00 0.00 C ATOM 459 O TYR A 39 -5.139 7.030 -1.060 1.00 0.00 O ATOM 460 CB TYR A 39 -4.516 8.549 -3.399 1.00 0.00 C ATOM 461 CG TYR A 39 -3.764 9.419 -4.386 1.00 0.00 C ATOM 462 CD1 TYR A 39 -3.967 9.284 -5.753 1.00 0.00 C ATOM 463 CD2 TYR A 39 -2.853 10.366 -3.953 1.00 0.00 C ATOM 464 CE1 TYR A 39 -3.283 10.064 -6.655 1.00 0.00 C ATOM 465 CE2 TYR A 39 -2.166 11.156 -4.852 1.00 0.00 C ATOM 466 CZ TYR A 39 -2.387 10.999 -6.200 1.00 0.00 C ATOM 467 OH TYR A 39 -1.696 11.778 -7.104 1.00 0.00 O ATOM 0 H TYR A 39 -2.595 6.193 -4.436 1.00 0.00 H new ATOM 0 HA TYR A 39 -2.825 7.449 -2.642 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -5.503 8.327 -3.805 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -4.670 9.112 -2.479 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -4.675 8.553 -6.114 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -2.677 10.489 -2.895 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -3.450 9.942 -7.715 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -1.459 11.893 -4.499 1.00 0.00 H new ATOM 0 HH TYR A 39 -1.102 12.391 -6.621 1.00 0.00 H new ATOM 477 N ASN A 40 -4.555 5.147 -2.076 1.00 0.00 N ATOM 478 CA ASN A 40 -5.297 4.297 -1.171 1.00 0.00 C ATOM 479 C ASN A 40 -4.439 3.653 -0.123 1.00 0.00 C ATOM 480 O ASN A 40 -3.201 3.592 -0.234 1.00 0.00 O ATOM 481 CB ASN A 40 -6.091 3.224 -1.912 1.00 0.00 C ATOM 482 CG ASN A 40 -7.441 3.708 -2.369 1.00 0.00 C ATOM 483 OD1 ASN A 40 -8.419 3.589 -1.637 1.00 0.00 O ATOM 484 ND2 ASN A 40 -7.515 4.268 -3.539 1.00 0.00 N ATOM 0 H ASN A 40 -4.014 4.640 -2.777 1.00 0.00 H new ATOM 0 HA ASN A 40 -5.992 4.967 -0.664 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.519 2.888 -2.777 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.221 2.360 -1.260 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -8.408 4.627 -3.877 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -6.680 4.349 -4.119 1.00 0.00 H new ATOM 491 N SER A 41 -5.106 3.183 0.881 1.00 0.00 N ATOM 492 CA SER A 41 -4.533 2.509 1.989 1.00 0.00 C ATOM 493 C SER A 41 -4.495 1.016 1.737 1.00 0.00 C ATOM 494 O SER A 41 -5.101 0.519 0.781 1.00 0.00 O ATOM 495 CB SER A 41 -5.406 2.805 3.181 1.00 0.00 C ATOM 496 OG SER A 41 -6.789 2.538 2.875 1.00 0.00 O ATOM 0 H SER A 41 -6.120 3.266 0.949 1.00 0.00 H new ATOM 0 HA SER A 41 -3.509 2.844 2.156 1.00 0.00 H new ATOM 0 HB2 SER A 41 -5.091 2.197 4.029 1.00 0.00 H new ATOM 0 HB3 SER A 41 -5.288 3.848 3.475 1.00 0.00 H new ATOM 0 HG SER A 41 -7.279 2.357 3.705 1.00 0.00 H new ATOM 502 N CYS A 42 -3.813 0.309 2.594 1.00 0.00 N ATOM 503 CA CYS A 42 -3.742 -1.104 2.504 1.00 0.00 C ATOM 504 C CYS A 42 -4.651 -1.752 3.514 1.00 0.00 C ATOM 505 O CYS A 42 -4.215 -2.255 4.554 1.00 0.00 O ATOM 506 CB CYS A 42 -2.316 -1.622 2.604 1.00 0.00 C ATOM 507 SG CYS A 42 -1.310 -1.217 1.177 1.00 0.00 S ATOM 0 H CYS A 42 -3.292 0.708 3.375 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.094 -1.384 1.511 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.849 -1.208 3.498 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.338 -2.705 2.728 1.00 0.00 H new ATOM 512 N ALA A 43 -5.913 -1.635 3.249 1.00 0.00 N ATOM 513 CA ALA A 43 -6.936 -2.266 4.045 1.00 0.00 C ATOM 514 C ALA A 43 -7.590 -3.332 3.204 1.00 0.00 C ATOM 515 O ALA A 43 -8.240 -3.028 2.198 1.00 0.00 O ATOM 516 CB ALA A 43 -7.957 -1.249 4.517 1.00 0.00 C ATOM 0 H ALA A 43 -6.275 -1.093 2.464 1.00 0.00 H new ATOM 0 HA ALA A 43 -6.493 -2.713 4.935 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -8.719 -1.749 5.115 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -7.461 -0.489 5.121 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -8.426 -0.777 3.654 1.00 0.00 H new ATOM 522 N GLY A 44 -7.391 -4.565 3.582 1.00 0.00 N ATOM 523 CA GLY A 44 -7.890 -5.662 2.795 1.00 0.00 C ATOM 524 C GLY A 44 -6.797 -6.226 1.924 1.00 0.00 C ATOM 525 O GLY A 44 -7.038 -7.008 0.999 1.00 0.00 O ATOM 0 H GLY A 44 -6.889 -4.836 4.427 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.279 -6.441 3.451 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.720 -5.324 2.174 1.00 0.00 H new ATOM 529 N CYS A 45 -5.586 -5.835 2.219 1.00 0.00 N ATOM 530 CA CYS A 45 -4.441 -6.290 1.488 1.00 0.00 C ATOM 531 C CYS A 45 -3.816 -7.445 2.208 1.00 0.00 C ATOM 532 O CYS A 45 -4.142 -7.720 3.363 1.00 0.00 O ATOM 533 CB CYS A 45 -3.416 -5.181 1.347 1.00 0.00 C ATOM 534 SG CYS A 45 -3.995 -3.750 0.451 1.00 0.00 S ATOM 0 H CYS A 45 -5.368 -5.189 2.977 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.766 -6.597 0.494 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.099 -4.868 2.342 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.536 -5.579 0.842 1.00 0.00 H new ATOM 539 N HIS A 46 -2.958 -8.142 1.530 1.00 0.00 N ATOM 540 CA HIS A 46 -2.245 -9.246 2.135 1.00 0.00 C ATOM 541 C HIS A 46 -0.770 -8.964 2.053 1.00 0.00 C ATOM 542 O HIS A 46 0.069 -9.867 2.065 1.00 0.00 O ATOM 543 CB HIS A 46 -2.622 -10.576 1.481 1.00 0.00 C ATOM 544 CG HIS A 46 -4.074 -10.927 1.659 1.00 0.00 C ATOM 545 ND1 HIS A 46 -4.573 -11.551 2.771 1.00 0.00 N ATOM 546 CD2 HIS A 46 -5.138 -10.691 0.866 1.00 0.00 C ATOM 547 CE1 HIS A 46 -5.874 -11.681 2.654 1.00 0.00 C ATOM 548 NE2 HIS A 46 -6.237 -11.166 1.507 1.00 0.00 N ATOM 0 H HIS A 46 -2.727 -7.972 0.551 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.526 -9.340 3.184 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -2.393 -10.529 0.416 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -2.007 -11.370 1.905 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -5.120 -10.212 -0.102 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.532 -12.135 3.380 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -7.192 -11.128 1.151 1.00 0.00 H new ATOM 557 N CYS A 47 -0.476 -7.681 2.018 1.00 0.00 N ATOM 558 CA CYS A 47 0.864 -7.176 1.910 1.00 0.00 C ATOM 559 C CYS A 47 1.672 -7.417 3.182 1.00 0.00 C ATOM 560 O CYS A 47 1.135 -7.388 4.294 1.00 0.00 O ATOM 561 CB CYS A 47 0.852 -5.685 1.506 1.00 0.00 C ATOM 562 SG CYS A 47 -0.207 -4.614 2.518 1.00 0.00 S ATOM 0 H CYS A 47 -1.184 -6.948 2.065 1.00 0.00 H new ATOM 0 HA CYS A 47 1.367 -7.733 1.119 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.873 -5.305 1.551 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.530 -5.610 0.468 1.00 0.00 H new ATOM 567 N VAL A 48 2.934 -7.692 2.994 1.00 0.00 N ATOM 568 CA VAL A 48 3.869 -7.970 4.061 1.00 0.00 C ATOM 569 C VAL A 48 4.896 -6.844 4.092 1.00 0.00 C ATOM 570 O VAL A 48 5.488 -6.523 3.058 1.00 0.00 O ATOM 571 CB VAL A 48 4.603 -9.327 3.814 1.00 0.00 C ATOM 572 CG1 VAL A 48 5.586 -9.645 4.932 1.00 0.00 C ATOM 573 CG2 VAL A 48 3.607 -10.466 3.646 1.00 0.00 C ATOM 0 H VAL A 48 3.357 -7.731 2.067 1.00 0.00 H new ATOM 0 HA VAL A 48 3.332 -8.037 5.007 1.00 0.00 H new ATOM 0 HB VAL A 48 5.169 -9.222 2.888 1.00 0.00 H new ATOM 0 HG11 VAL A 48 6.077 -10.596 4.725 1.00 0.00 H new ATOM 0 HG12 VAL A 48 6.335 -8.856 4.993 1.00 0.00 H new ATOM 0 HG13 VAL A 48 5.051 -9.712 5.879 1.00 0.00 H new ATOM 0 HG21 VAL A 48 4.146 -11.398 3.475 1.00 0.00 H new ATOM 0 HG22 VAL A 48 3.002 -10.556 4.548 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.959 -10.260 2.794 1.00 0.00 H new ATOM 583 N GLY A 49 5.087 -6.242 5.252 1.00 0.00 N ATOM 584 CA GLY A 49 6.024 -5.141 5.367 1.00 0.00 C ATOM 585 C GLY A 49 5.423 -3.891 4.782 1.00 0.00 C ATOM 586 O GLY A 49 6.047 -3.176 3.997 1.00 0.00 O ATOM 0 H GLY A 49 4.611 -6.494 6.119 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.278 -4.977 6.414 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.951 -5.386 4.849 1.00 0.00 H new ATOM 590 N CYS A 50 4.204 -3.629 5.156 1.00 0.00 N ATOM 591 CA CYS A 50 3.493 -2.544 4.605 1.00 0.00 C ATOM 592 C CYS A 50 3.668 -1.288 5.406 1.00 0.00 C ATOM 593 O CYS A 50 3.212 -1.188 6.551 1.00 0.00 O ATOM 594 CB CYS A 50 2.013 -2.868 4.503 1.00 0.00 C ATOM 595 SG CYS A 50 1.000 -1.446 4.060 1.00 0.00 S ATOM 0 H CYS A 50 3.688 -4.168 5.851 1.00 0.00 H new ATOM 0 HA CYS A 50 3.903 -2.375 3.609 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.870 -3.652 3.760 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.669 -3.267 5.457 1.00 0.00 H new ATOM 600 N LYS A 51 4.367 -0.359 4.848 1.00 0.00 N ATOM 601 CA LYS A 51 4.376 0.953 5.383 1.00 0.00 C ATOM 602 C LYS A 51 3.704 1.815 4.362 1.00 0.00 C ATOM 603 O LYS A 51 4.313 2.222 3.378 1.00 0.00 O ATOM 604 CB LYS A 51 5.807 1.455 5.655 1.00 0.00 C ATOM 605 CG LYS A 51 6.617 0.640 6.673 1.00 0.00 C ATOM 606 CD LYS A 51 6.332 0.952 8.169 1.00 0.00 C ATOM 607 CE LYS A 51 4.888 0.720 8.630 1.00 0.00 C ATOM 608 NZ LYS A 51 4.054 1.949 8.566 1.00 0.00 N ATOM 0 H LYS A 51 4.942 -0.489 4.016 1.00 0.00 H new ATOM 0 HA LYS A 51 3.862 0.979 6.344 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.353 1.469 4.712 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.750 2.486 6.005 1.00 0.00 H new ATOM 0 HG2 LYS A 51 6.424 -0.419 6.499 1.00 0.00 H new ATOM 0 HG3 LYS A 51 7.677 0.806 6.482 1.00 0.00 H new ATOM 0 HD2 LYS A 51 6.993 0.339 8.782 1.00 0.00 H new ATOM 0 HD3 LYS A 51 6.593 1.993 8.361 1.00 0.00 H new ATOM 0 HE2 LYS A 51 4.434 -0.053 8.010 1.00 0.00 H new ATOM 0 HE3 LYS A 51 4.895 0.345 9.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 3.057 1.685 8.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.157 2.485 9.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 4.364 2.538 7.767 1.00 0.00 H new ATOM 622 N ASN A 52 2.442 2.007 4.538 1.00 0.00 N ATOM 623 CA ASN A 52 1.693 2.844 3.648 1.00 0.00 C ATOM 624 C ASN A 52 1.366 4.131 4.382 1.00 0.00 C ATOM 625 O ASN A 52 0.711 4.100 5.431 1.00 0.00 O ATOM 626 CB ASN A 52 0.399 2.136 3.180 1.00 0.00 C ATOM 627 CG ASN A 52 -0.365 2.896 2.083 1.00 0.00 C ATOM 628 OD1 ASN A 52 -0.285 4.112 1.959 1.00 0.00 O ATOM 629 ND2 ASN A 52 -1.123 2.181 1.293 1.00 0.00 N ATOM 0 H ASN A 52 1.898 1.594 5.295 1.00 0.00 H new ATOM 0 HA ASN A 52 2.281 3.059 2.756 1.00 0.00 H new ATOM 0 HB2 ASN A 52 0.653 1.143 2.810 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -0.259 1.998 4.038 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.662 2.635 0.556 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -1.175 1.170 1.414 1.00 0.00 H new ATOM 636 N PRO A 53 1.868 5.274 3.873 1.00 0.00 N ATOM 637 CA PRO A 53 1.604 6.602 4.456 1.00 0.00 C ATOM 638 C PRO A 53 0.113 6.957 4.460 1.00 0.00 C ATOM 639 O PRO A 53 -0.339 7.789 5.255 1.00 0.00 O ATOM 640 CB PRO A 53 2.359 7.564 3.524 1.00 0.00 C ATOM 641 CG PRO A 53 3.379 6.725 2.845 1.00 0.00 C ATOM 642 CD PRO A 53 2.783 5.357 2.719 1.00 0.00 C ATOM 0 HA PRO A 53 1.920 6.647 5.498 1.00 0.00 H new ATOM 0 HB2 PRO A 53 1.684 8.025 2.803 1.00 0.00 H new ATOM 0 HB3 PRO A 53 2.825 8.373 4.086 1.00 0.00 H new ATOM 0 HG2 PRO A 53 3.628 7.132 1.865 1.00 0.00 H new ATOM 0 HG3 PRO A 53 4.304 6.695 3.421 1.00 0.00 H new ATOM 0 HD2 PRO A 53 2.251 5.236 1.775 1.00 0.00 H new ATOM 0 HD3 PRO A 53 3.547 4.581 2.756 1.00 0.00 H new ATOM 650 N HIS A 54 -0.646 6.314 3.595 1.00 0.00 N ATOM 651 CA HIS A 54 -2.061 6.576 3.486 1.00 0.00 C ATOM 652 C HIS A 54 -2.793 5.754 4.507 1.00 0.00 C ATOM 653 O HIS A 54 -3.076 4.578 4.292 1.00 0.00 O ATOM 654 CB HIS A 54 -2.623 6.255 2.084 1.00 0.00 C ATOM 655 CG HIS A 54 -1.991 7.013 0.964 1.00 0.00 C ATOM 656 ND1 HIS A 54 -0.866 6.766 0.268 1.00 0.00 N flip ATOM 657 CD2 HIS A 54 -2.524 8.152 0.423 1.00 0.00 C flip ATOM 658 CE1 HIS A 54 -0.746 7.750 -0.668 1.00 0.00 C flip ATOM 659 NE2 HIS A 54 -1.759 8.574 -0.550 1.00 0.00 N flip ATOM 0 H HIS A 54 -0.299 5.601 2.954 1.00 0.00 H new ATOM 0 HA HIS A 54 -2.208 7.642 3.659 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -2.501 5.188 1.895 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -3.694 6.459 2.083 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -3.436 8.629 0.750 1.00 0.00 H new ATOM 0 HE1 HIS A 54 0.053 7.837 -1.389 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -1.923 9.404 -1.120 1.00 0.00 H new ATOM 668 N LYS A 55 -3.023 6.330 5.629 1.00 0.00 N ATOM 669 CA LYS A 55 -3.781 5.688 6.649 1.00 0.00 C ATOM 670 C LYS A 55 -5.203 6.183 6.484 1.00 0.00 C ATOM 671 O LYS A 55 -5.568 7.243 6.984 1.00 0.00 O ATOM 672 CB LYS A 55 -3.154 5.988 8.048 1.00 0.00 C ATOM 673 CG LYS A 55 -3.751 5.251 9.275 1.00 0.00 C ATOM 674 CD LYS A 55 -5.071 5.844 9.779 1.00 0.00 C ATOM 675 CE LYS A 55 -4.902 7.296 10.209 1.00 0.00 C ATOM 676 NZ LYS A 55 -6.141 7.870 10.741 1.00 0.00 N ATOM 0 H LYS A 55 -2.692 7.264 5.871 1.00 0.00 H new ATOM 0 HA LYS A 55 -3.775 4.601 6.570 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.091 5.751 7.998 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -3.233 7.060 8.229 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -3.911 4.205 9.015 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -3.023 5.270 10.086 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -5.823 5.781 8.993 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -5.439 5.255 10.619 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -4.121 7.359 10.967 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -4.567 7.888 9.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -6.201 8.874 10.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -6.957 7.359 10.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -6.146 7.786 11.778 1.00 0.00 H new ATOM 690 N GLU A 56 -5.947 5.476 5.667 1.00 0.00 N ATOM 691 CA GLU A 56 -7.300 5.845 5.328 1.00 0.00 C ATOM 692 C GLU A 56 -8.258 5.118 6.240 1.00 0.00 C ATOM 693 O GLU A 56 -8.737 4.012 5.937 1.00 0.00 O ATOM 694 CB GLU A 56 -7.578 5.505 3.874 1.00 0.00 C ATOM 695 CG GLU A 56 -8.930 5.933 3.357 1.00 0.00 C ATOM 696 CD GLU A 56 -9.163 5.414 1.977 1.00 0.00 C ATOM 697 OE1 GLU A 56 -8.464 5.833 1.056 1.00 0.00 O ATOM 698 OE2 GLU A 56 -10.018 4.517 1.794 1.00 0.00 O ATOM 0 H GLU A 56 -5.626 4.620 5.215 1.00 0.00 H new ATOM 0 HA GLU A 56 -7.434 6.919 5.460 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -6.808 5.968 3.257 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -7.483 4.427 3.746 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -9.711 5.567 4.024 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -8.995 7.021 3.356 1.00 0.00 H new ATOM 705 N ASP A 57 -8.470 5.696 7.366 1.00 0.00 N ATOM 706 CA ASP A 57 -9.296 5.150 8.412 1.00 0.00 C ATOM 707 C ASP A 57 -9.370 6.220 9.427 1.00 0.00 C ATOM 708 O ASP A 57 -8.349 6.572 10.009 1.00 0.00 O ATOM 709 CB ASP A 57 -8.607 3.937 9.017 1.00 0.00 C ATOM 710 CG ASP A 57 -9.407 3.205 10.063 1.00 0.00 C ATOM 711 OD1 ASP A 57 -10.646 3.275 10.049 1.00 0.00 O ATOM 712 OD2 ASP A 57 -8.790 2.510 10.898 1.00 0.00 O ATOM 0 H ASP A 57 -8.062 6.599 7.606 1.00 0.00 H new ATOM 0 HA ASP A 57 -10.277 4.842 8.051 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -8.362 3.240 8.216 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.664 4.257 9.461 1.00 0.00 H new ATOM 717 N TYR A 58 -10.517 6.776 9.623 1.00 0.00 N ATOM 718 CA TYR A 58 -10.640 7.930 10.486 1.00 0.00 C ATOM 719 C TYR A 58 -10.625 7.605 11.968 1.00 0.00 C ATOM 720 O TYR A 58 -11.634 7.667 12.672 1.00 0.00 O ATOM 721 CB TYR A 58 -11.756 8.917 10.063 1.00 0.00 C ATOM 722 CG TYR A 58 -13.101 8.294 9.748 1.00 0.00 C ATOM 723 CD1 TYR A 58 -14.055 8.086 10.736 1.00 0.00 C ATOM 724 CD2 TYR A 58 -13.416 7.924 8.448 1.00 0.00 C ATOM 725 CE1 TYR A 58 -15.279 7.523 10.437 1.00 0.00 C ATOM 726 CE2 TYR A 58 -14.634 7.364 8.141 1.00 0.00 C ATOM 727 CZ TYR A 58 -15.562 7.165 9.136 1.00 0.00 C ATOM 728 OH TYR A 58 -16.778 6.600 8.829 1.00 0.00 O ATOM 0 H TYR A 58 -11.391 6.459 9.203 1.00 0.00 H new ATOM 0 HA TYR A 58 -9.715 8.484 10.328 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -11.892 9.646 10.862 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -11.416 9.466 9.185 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -13.835 8.369 11.755 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -12.691 8.079 7.663 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -16.010 7.364 11.216 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -14.861 7.082 7.123 1.00 0.00 H new ATOM 0 HH TYR A 58 -16.816 6.408 7.869 1.00 0.00 H new ATOM 738 N VAL A 59 -9.464 7.215 12.392 1.00 0.00 N ATOM 739 CA VAL A 59 -9.107 6.952 13.742 1.00 0.00 C ATOM 740 C VAL A 59 -7.775 7.648 13.925 1.00 0.00 C ATOM 741 O VAL A 59 -7.730 8.706 14.570 1.00 0.00 O ATOM 742 CB VAL A 59 -8.936 5.426 14.036 1.00 0.00 C ATOM 743 CG1 VAL A 59 -8.572 5.196 15.499 1.00 0.00 C ATOM 744 CG2 VAL A 59 -10.196 4.642 13.681 1.00 0.00 C ATOM 745 OXT VAL A 59 -6.787 7.220 13.279 1.00 0.00 O ATOM 0 H VAL A 59 -8.686 7.062 11.751 1.00 0.00 H new ATOM 0 HA VAL A 59 -9.886 7.302 14.419 1.00 0.00 H new ATOM 0 HB VAL A 59 -8.123 5.063 13.407 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -8.458 4.128 15.682 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -7.635 5.705 15.725 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -9.363 5.591 16.137 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -10.040 3.585 13.899 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -11.034 5.014 14.270 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -10.415 4.766 12.620 1.00 0.00 H new TER 755 VAL A 59 HETATM 756 ZN ZN A 101 1.284 -2.648 -1.450 1.00 0.00 ZN HETATM 757 ZN ZN A 102 -2.283 -2.509 -0.443 1.00 0.00 ZN HETATM 758 ZN ZN A 103 0.416 -2.432 2.096 1.00 0.00 ZN