USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=16 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 23 ASN : amide:sc= -4.08! C(o=-3.3!,f=-3!) USER MOD Set 1.2: A 30 ASN : amide:sc= 0.808 K(o=-3.3,f=-11!) USER MOD Set 2.1: A 11 LYS NZ :NH3+ 149:sc= 0.213 (180deg=-1.61!) USER MOD Set 2.2: A 40 ASN : amide:sc= -5.11! C(o=-4.9!,f=-17!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0.00178 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -59:sc= 0.942 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.0271 USER MOD Single : A 27 THR OG1 : rot -74:sc= 1.07 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 88:sc= 0.00283 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -90:sc= 1.33 USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 LYS NZ :NH3+ 178:sc= 1.25 (180deg=1.19) USER MOD Single : A 52 ASN : amide:sc= -3.21! C(o=-3.2!,f=-7.4!) USER MOD Single : A 54 HIS : no HE2:sc= -1.51! C(o=-1.5!,f=-4.6!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 8 -20.484 -2.212 -6.149 1.00 0.00 N ATOM 2 CA SER A 8 -19.761 -1.072 -5.648 1.00 0.00 C ATOM 3 C SER A 8 -18.307 -1.235 -6.063 1.00 0.00 C ATOM 4 O SER A 8 -17.787 -2.348 -6.018 1.00 0.00 O ATOM 5 CB SER A 8 -19.918 -0.993 -4.108 1.00 0.00 C ATOM 6 OG SER A 8 -19.332 0.186 -3.548 1.00 0.00 O ATOM 0 HA SER A 8 -20.149 -0.139 -6.058 1.00 0.00 H new ATOM 0 HB2 SER A 8 -20.978 -1.022 -3.854 1.00 0.00 H new ATOM 0 HB3 SER A 8 -19.458 -1.871 -3.655 1.00 0.00 H new ATOM 0 HG SER A 8 -19.461 0.186 -2.577 1.00 0.00 H new ATOM 14 N PRO A 9 -17.651 -0.147 -6.526 1.00 0.00 N ATOM 15 CA PRO A 9 -16.265 -0.190 -6.991 1.00 0.00 C ATOM 16 C PRO A 9 -15.294 -0.631 -5.891 1.00 0.00 C ATOM 17 O PRO A 9 -15.193 0.018 -4.837 1.00 0.00 O ATOM 18 CB PRO A 9 -15.970 1.261 -7.414 1.00 0.00 C ATOM 19 CG PRO A 9 -17.001 2.081 -6.729 1.00 0.00 C ATOM 20 CD PRO A 9 -18.214 1.209 -6.626 1.00 0.00 C ATOM 0 HA PRO A 9 -16.136 -0.913 -7.796 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -14.965 1.562 -7.117 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -16.030 1.376 -8.496 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -16.660 2.394 -5.742 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -17.218 2.988 -7.294 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -18.816 1.460 -5.753 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -18.859 1.313 -7.498 1.00 0.00 H new ATOM 28 N PRO A 10 -14.611 -1.760 -6.095 1.00 0.00 N ATOM 29 CA PRO A 10 -13.619 -2.260 -5.154 1.00 0.00 C ATOM 30 C PRO A 10 -12.384 -1.365 -5.091 1.00 0.00 C ATOM 31 O PRO A 10 -11.929 -0.811 -6.121 1.00 0.00 O ATOM 32 CB PRO A 10 -13.240 -3.637 -5.715 1.00 0.00 C ATOM 33 CG PRO A 10 -14.340 -3.983 -6.653 1.00 0.00 C ATOM 34 CD PRO A 10 -14.783 -2.682 -7.232 1.00 0.00 C ATOM 0 HA PRO A 10 -14.011 -2.294 -4.138 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -12.279 -3.604 -6.228 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -13.151 -4.377 -4.920 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -13.994 -4.663 -7.431 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -15.158 -4.482 -6.134 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -14.176 -2.390 -8.089 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -15.818 -2.719 -7.573 1.00 0.00 H new ATOM 42 N LYS A 11 -11.866 -1.209 -3.900 1.00 0.00 N ATOM 43 CA LYS A 11 -10.670 -0.434 -3.665 1.00 0.00 C ATOM 44 C LYS A 11 -9.442 -1.239 -4.110 1.00 0.00 C ATOM 45 O LYS A 11 -9.475 -2.476 -4.074 1.00 0.00 O ATOM 46 CB LYS A 11 -10.549 -0.085 -2.162 1.00 0.00 C ATOM 47 CG LYS A 11 -10.479 -1.309 -1.248 1.00 0.00 C ATOM 48 CD LYS A 11 -10.296 -0.977 0.242 1.00 0.00 C ATOM 49 CE LYS A 11 -8.914 -0.402 0.580 1.00 0.00 C ATOM 50 NZ LYS A 11 -8.772 1.048 0.295 1.00 0.00 N ATOM 0 H LYS A 11 -12.265 -1.620 -3.056 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.726 0.491 -4.239 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.656 0.522 -2.010 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.403 0.526 -1.871 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.393 -1.891 -1.369 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.653 -1.942 -1.571 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.061 -0.261 0.542 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.457 -1.881 0.829 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.709 -0.575 1.637 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.158 -0.948 0.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.104 1.471 0.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.414 1.178 -0.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.698 1.512 0.387 1.00 0.00 H new ATOM 64 N PRO A 12 -8.389 -0.561 -4.601 1.00 0.00 N ATOM 65 CA PRO A 12 -7.126 -1.212 -4.942 1.00 0.00 C ATOM 66 C PRO A 12 -6.541 -1.954 -3.736 1.00 0.00 C ATOM 67 O PRO A 12 -6.556 -1.449 -2.600 1.00 0.00 O ATOM 68 CB PRO A 12 -6.200 -0.063 -5.313 1.00 0.00 C ATOM 69 CG PRO A 12 -7.091 1.076 -5.657 1.00 0.00 C ATOM 70 CD PRO A 12 -8.372 0.871 -4.907 1.00 0.00 C ATOM 0 HA PRO A 12 -7.255 -1.946 -5.738 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.541 0.192 -4.483 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.563 -0.330 -6.156 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.630 2.024 -5.380 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.274 1.112 -6.731 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.401 1.472 -3.998 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.235 1.159 -5.508 1.00 0.00 H new ATOM 78 N LYS A 13 -6.022 -3.117 -3.991 1.00 0.00 N ATOM 79 CA LYS A 13 -5.465 -3.985 -2.971 1.00 0.00 C ATOM 80 C LYS A 13 -4.159 -4.542 -3.484 1.00 0.00 C ATOM 81 O LYS A 13 -3.970 -4.666 -4.701 1.00 0.00 O ATOM 82 CB LYS A 13 -6.453 -5.119 -2.624 1.00 0.00 C ATOM 83 CG LYS A 13 -7.782 -4.603 -2.093 1.00 0.00 C ATOM 84 CD LYS A 13 -8.780 -5.702 -1.808 1.00 0.00 C ATOM 85 CE LYS A 13 -10.064 -5.091 -1.281 1.00 0.00 C ATOM 86 NZ LYS A 13 -11.086 -6.096 -0.930 1.00 0.00 N ATOM 0 H LYS A 13 -5.968 -3.507 -4.932 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.287 -3.420 -2.056 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.632 -5.723 -3.514 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.000 -5.774 -1.880 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.605 -4.037 -1.179 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.211 -3.911 -2.818 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.981 -6.271 -2.716 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.370 -6.400 -1.078 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.838 -4.490 -0.400 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.472 -4.415 -2.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.938 -5.616 -0.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.328 -6.654 -1.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.713 -6.727 -0.192 1.00 0.00 H new ATOM 100 N CYS A 14 -3.251 -4.868 -2.596 1.00 0.00 N ATOM 101 CA CYS A 14 -1.943 -5.301 -3.011 1.00 0.00 C ATOM 102 C CYS A 14 -1.458 -6.483 -2.199 1.00 0.00 C ATOM 103 O CYS A 14 -1.891 -6.702 -1.064 1.00 0.00 O ATOM 104 CB CYS A 14 -0.953 -4.158 -2.890 1.00 0.00 C ATOM 105 SG CYS A 14 -0.785 -3.539 -1.216 1.00 0.00 S ATOM 0 H CYS A 14 -3.395 -4.841 -1.587 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.017 -5.616 -4.052 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.022 -4.492 -3.246 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.268 -3.343 -3.541 1.00 0.00 H new ATOM 110 N ARG A 15 -0.546 -7.217 -2.779 1.00 0.00 N ATOM 111 CA ARG A 15 0.039 -8.399 -2.170 1.00 0.00 C ATOM 112 C ARG A 15 1.548 -8.192 -2.028 1.00 0.00 C ATOM 113 O ARG A 15 2.340 -9.117 -2.203 1.00 0.00 O ATOM 114 CB ARG A 15 -0.253 -9.605 -3.072 1.00 0.00 C ATOM 115 CG ARG A 15 -1.737 -9.846 -3.293 1.00 0.00 C ATOM 116 CD ARG A 15 -1.990 -10.965 -4.272 1.00 0.00 C ATOM 117 NE ARG A 15 -3.428 -11.197 -4.453 1.00 0.00 N ATOM 118 CZ ARG A 15 -3.966 -12.060 -5.321 1.00 0.00 C ATOM 119 NH1 ARG A 15 -3.189 -12.736 -6.165 1.00 0.00 N ATOM 120 NH2 ARG A 15 -5.286 -12.237 -5.347 1.00 0.00 N ATOM 0 H ARG A 15 -0.176 -7.012 -3.707 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.386 -8.575 -1.182 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.231 -9.454 -4.037 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.191 -10.497 -2.629 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.211 -10.084 -2.341 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.202 -8.931 -3.661 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.535 -10.722 -5.232 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.514 -11.878 -3.915 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.068 -10.657 -3.870 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.179 -12.597 -6.151 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.604 -13.393 -6.825 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.883 -11.715 -4.706 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.699 -12.895 -6.008 1.00 0.00 H new ATOM 134 N CYS A 16 1.925 -6.969 -1.691 1.00 0.00 N ATOM 135 CA CYS A 16 3.337 -6.582 -1.542 1.00 0.00 C ATOM 136 C CYS A 16 3.976 -7.296 -0.342 1.00 0.00 C ATOM 137 O CYS A 16 3.283 -7.803 0.526 1.00 0.00 O ATOM 138 CB CYS A 16 3.450 -5.064 -1.309 1.00 0.00 C ATOM 139 SG CYS A 16 2.671 -4.021 -2.556 1.00 0.00 S ATOM 0 H CYS A 16 1.268 -6.210 -1.511 1.00 0.00 H new ATOM 0 HA CYS A 16 3.855 -6.866 -2.458 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.010 -4.830 -0.340 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.506 -4.802 -1.251 1.00 0.00 H new ATOM 144 N GLY A 17 5.280 -7.351 -0.313 1.00 0.00 N ATOM 145 CA GLY A 17 5.967 -7.892 0.845 1.00 0.00 C ATOM 146 C GLY A 17 6.585 -9.227 0.585 1.00 0.00 C ATOM 147 O GLY A 17 7.511 -9.646 1.288 1.00 0.00 O ATOM 0 H GLY A 17 5.890 -7.033 -1.066 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.742 -7.194 1.160 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.262 -7.979 1.671 1.00 0.00 H new ATOM 151 N ILE A 18 6.104 -9.892 -0.445 1.00 0.00 N ATOM 152 CA ILE A 18 6.611 -11.208 -0.816 1.00 0.00 C ATOM 153 C ILE A 18 8.037 -11.051 -1.359 1.00 0.00 C ATOM 154 O ILE A 18 8.881 -11.939 -1.247 1.00 0.00 O ATOM 155 CB ILE A 18 5.685 -11.892 -1.864 1.00 0.00 C ATOM 156 CG1 ILE A 18 4.225 -11.873 -1.352 1.00 0.00 C ATOM 157 CG2 ILE A 18 6.143 -13.330 -2.136 1.00 0.00 C ATOM 158 CD1 ILE A 18 3.219 -12.543 -2.275 1.00 0.00 C ATOM 0 H ILE A 18 5.358 -9.545 -1.047 1.00 0.00 H new ATOM 0 HA ILE A 18 6.626 -11.852 0.064 1.00 0.00 H new ATOM 0 HB ILE A 18 5.742 -11.340 -2.802 1.00 0.00 H new ATOM 0 HG12 ILE A 18 4.189 -12.364 -0.380 1.00 0.00 H new ATOM 0 HG13 ILE A 18 3.922 -10.837 -1.197 1.00 0.00 H new ATOM 0 HG21 ILE A 18 5.482 -13.789 -2.871 1.00 0.00 H new ATOM 0 HG22 ILE A 18 7.163 -13.320 -2.521 1.00 0.00 H new ATOM 0 HG23 ILE A 18 6.110 -13.904 -1.210 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.224 -12.481 -1.835 1.00 0.00 H new ATOM 0 HD12 ILE A 18 3.220 -12.039 -3.242 1.00 0.00 H new ATOM 0 HD13 ILE A 18 3.491 -13.590 -2.411 1.00 0.00 H new ATOM 170 N SER A 19 8.295 -9.902 -1.925 1.00 0.00 N ATOM 171 CA SER A 19 9.599 -9.543 -2.360 1.00 0.00 C ATOM 172 C SER A 19 10.044 -8.337 -1.532 1.00 0.00 C ATOM 173 O SER A 19 9.758 -7.181 -1.874 1.00 0.00 O ATOM 174 CB SER A 19 9.566 -9.203 -3.835 1.00 0.00 C ATOM 175 OG SER A 19 8.945 -10.246 -4.576 1.00 0.00 O ATOM 0 H SER A 19 7.589 -9.186 -2.095 1.00 0.00 H new ATOM 0 HA SER A 19 10.301 -10.366 -2.223 1.00 0.00 H new ATOM 0 HB2 SER A 19 9.024 -8.270 -3.986 1.00 0.00 H new ATOM 0 HB3 SER A 19 10.581 -9.045 -4.200 1.00 0.00 H new ATOM 0 HG SER A 19 8.931 -10.008 -5.527 1.00 0.00 H new ATOM 181 N GLY A 20 10.674 -8.603 -0.423 1.00 0.00 N ATOM 182 CA GLY A 20 11.037 -7.547 0.468 1.00 0.00 C ATOM 183 C GLY A 20 12.488 -7.554 0.812 1.00 0.00 C ATOM 184 O GLY A 20 12.849 -7.261 1.943 1.00 0.00 O ATOM 0 H GLY A 20 10.944 -9.538 -0.119 1.00 0.00 H new ATOM 0 HA2 GLY A 20 10.781 -6.590 0.013 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.451 -7.632 1.383 1.00 0.00 H new ATOM 188 N SER A 21 13.316 -7.879 -0.161 1.00 0.00 N ATOM 189 CA SER A 21 14.749 -7.927 0.012 1.00 0.00 C ATOM 190 C SER A 21 15.266 -6.517 0.321 1.00 0.00 C ATOM 191 O SER A 21 15.761 -6.249 1.420 1.00 0.00 O ATOM 192 CB SER A 21 15.373 -8.453 -1.276 1.00 0.00 C ATOM 193 OG SER A 21 14.703 -9.638 -1.702 1.00 0.00 O ATOM 0 H SER A 21 13.007 -8.119 -1.103 1.00 0.00 H new ATOM 0 HA SER A 21 15.015 -8.586 0.839 1.00 0.00 H new ATOM 0 HB2 SER A 21 15.312 -7.693 -2.055 1.00 0.00 H new ATOM 0 HB3 SER A 21 16.431 -8.662 -1.117 1.00 0.00 H new ATOM 0 HG SER A 21 15.112 -9.965 -2.531 1.00 0.00 H new ATOM 199 N SER A 22 15.110 -5.621 -0.627 1.00 0.00 N ATOM 200 CA SER A 22 15.486 -4.240 -0.436 1.00 0.00 C ATOM 201 C SER A 22 14.203 -3.429 -0.229 1.00 0.00 C ATOM 202 O SER A 22 14.209 -2.323 0.303 1.00 0.00 O ATOM 203 CB SER A 22 16.268 -3.741 -1.666 1.00 0.00 C ATOM 204 OG SER A 22 16.790 -2.434 -1.483 1.00 0.00 O ATOM 0 H SER A 22 14.721 -5.828 -1.547 1.00 0.00 H new ATOM 0 HA SER A 22 16.132 -4.127 0.435 1.00 0.00 H new ATOM 0 HB2 SER A 22 17.086 -4.430 -1.877 1.00 0.00 H new ATOM 0 HB3 SER A 22 15.613 -3.749 -2.537 1.00 0.00 H new ATOM 0 HG SER A 22 17.279 -2.161 -2.288 1.00 0.00 H new ATOM 210 N ASN A 23 13.102 -4.036 -0.605 1.00 0.00 N ATOM 211 CA ASN A 23 11.786 -3.441 -0.514 1.00 0.00 C ATOM 212 C ASN A 23 11.136 -3.868 0.816 1.00 0.00 C ATOM 213 O ASN A 23 10.176 -4.633 0.858 1.00 0.00 O ATOM 214 CB ASN A 23 10.984 -3.888 -1.768 1.00 0.00 C ATOM 215 CG ASN A 23 9.543 -3.432 -1.851 1.00 0.00 C ATOM 216 OD1 ASN A 23 9.254 -2.325 -2.281 1.00 0.00 O ATOM 217 ND2 ASN A 23 8.629 -4.321 -1.559 1.00 0.00 N ATOM 0 H ASN A 23 13.094 -4.980 -0.992 1.00 0.00 H new ATOM 0 HA ASN A 23 11.818 -2.351 -0.507 1.00 0.00 H new ATOM 0 HB2 ASN A 23 11.507 -3.526 -2.653 1.00 0.00 H new ATOM 0 HB3 ASN A 23 10.999 -4.977 -1.812 1.00 0.00 H new ATOM 0 HD21 ASN A 23 7.642 -4.099 -1.688 1.00 0.00 H new ATOM 0 HD22 ASN A 23 8.903 -5.236 -1.202 1.00 0.00 H new ATOM 224 N THR A 24 11.729 -3.417 1.907 1.00 0.00 N ATOM 225 CA THR A 24 11.295 -3.808 3.247 1.00 0.00 C ATOM 226 C THR A 24 10.523 -2.655 3.935 1.00 0.00 C ATOM 227 O THR A 24 9.606 -2.884 4.733 1.00 0.00 O ATOM 228 CB THR A 24 12.528 -4.170 4.095 1.00 0.00 C ATOM 229 OG1 THR A 24 13.485 -4.869 3.262 1.00 0.00 O ATOM 230 CG2 THR A 24 12.140 -5.069 5.265 1.00 0.00 C ATOM 0 H THR A 24 12.520 -2.773 1.896 1.00 0.00 H new ATOM 0 HA THR A 24 10.631 -4.668 3.160 1.00 0.00 H new ATOM 0 HB THR A 24 12.961 -3.251 4.489 1.00 0.00 H new ATOM 0 HG1 THR A 24 13.071 -5.678 2.896 1.00 0.00 H new ATOM 0 HG21 THR A 24 13.028 -5.310 5.849 1.00 0.00 H new ATOM 0 HG22 THR A 24 11.420 -4.551 5.898 1.00 0.00 H new ATOM 0 HG23 THR A 24 11.694 -5.988 4.885 1.00 0.00 H new ATOM 238 N LEU A 25 10.930 -1.436 3.643 1.00 0.00 N ATOM 239 CA LEU A 25 10.273 -0.241 4.162 1.00 0.00 C ATOM 240 C LEU A 25 9.509 0.428 3.048 1.00 0.00 C ATOM 241 O LEU A 25 8.413 0.930 3.228 1.00 0.00 O ATOM 242 CB LEU A 25 11.276 0.778 4.748 1.00 0.00 C ATOM 243 CG LEU A 25 11.983 0.437 6.072 1.00 0.00 C ATOM 244 CD1 LEU A 25 12.966 -0.717 5.936 1.00 0.00 C ATOM 245 CD2 LEU A 25 12.672 1.669 6.614 1.00 0.00 C ATOM 0 H LEU A 25 11.727 -1.240 3.038 1.00 0.00 H new ATOM 0 HA LEU A 25 9.608 -0.560 4.965 1.00 0.00 H new ATOM 0 HB2 LEU A 25 12.046 0.954 3.997 1.00 0.00 H new ATOM 0 HB3 LEU A 25 10.747 1.720 4.888 1.00 0.00 H new ATOM 0 HG LEU A 25 11.219 0.106 6.775 1.00 0.00 H new ATOM 0 HD11 LEU A 25 13.434 -0.912 6.901 1.00 0.00 H new ATOM 0 HD12 LEU A 25 12.436 -1.609 5.603 1.00 0.00 H new ATOM 0 HD13 LEU A 25 13.733 -0.457 5.207 1.00 0.00 H new ATOM 0 HD21 LEU A 25 13.171 1.424 7.551 1.00 0.00 H new ATOM 0 HD22 LEU A 25 13.408 2.021 5.892 1.00 0.00 H new ATOM 0 HD23 LEU A 25 11.933 2.451 6.790 1.00 0.00 H new ATOM 257 N THR A 26 10.089 0.389 1.889 1.00 0.00 N ATOM 258 CA THR A 26 9.568 1.022 0.712 1.00 0.00 C ATOM 259 C THR A 26 8.506 0.153 0.017 1.00 0.00 C ATOM 260 O THR A 26 8.019 0.502 -1.057 1.00 0.00 O ATOM 261 CB THR A 26 10.749 1.249 -0.226 1.00 0.00 C ATOM 262 OG1 THR A 26 11.597 0.083 -0.150 1.00 0.00 O ATOM 263 CG2 THR A 26 11.547 2.478 0.189 1.00 0.00 C ATOM 0 H THR A 26 10.969 -0.101 1.728 1.00 0.00 H new ATOM 0 HA THR A 26 9.080 1.959 0.981 1.00 0.00 H new ATOM 0 HB THR A 26 10.385 1.410 -1.241 1.00 0.00 H new ATOM 0 HG1 THR A 26 12.367 0.199 -0.746 1.00 0.00 H new ATOM 0 HG21 THR A 26 12.383 2.617 -0.496 1.00 0.00 H new ATOM 0 HG22 THR A 26 10.903 3.357 0.159 1.00 0.00 H new ATOM 0 HG23 THR A 26 11.927 2.341 1.202 1.00 0.00 H new ATOM 271 N THR A 27 8.116 -0.929 0.685 1.00 0.00 N ATOM 272 CA THR A 27 7.239 -1.956 0.163 1.00 0.00 C ATOM 273 C THR A 27 5.931 -1.397 -0.439 1.00 0.00 C ATOM 274 O THR A 27 5.695 -1.508 -1.639 1.00 0.00 O ATOM 275 CB THR A 27 6.914 -2.884 1.335 1.00 0.00 C ATOM 276 OG1 THR A 27 8.130 -3.146 2.030 1.00 0.00 O ATOM 277 CG2 THR A 27 6.310 -4.193 0.872 1.00 0.00 C ATOM 0 H THR A 27 8.418 -1.115 1.641 1.00 0.00 H new ATOM 0 HA THR A 27 7.742 -2.472 -0.655 1.00 0.00 H new ATOM 0 HB THR A 27 6.180 -2.398 1.978 1.00 0.00 H new ATOM 0 HG1 THR A 27 8.676 -3.772 1.510 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.095 -4.821 1.737 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.386 -3.995 0.329 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.013 -4.707 0.217 1.00 0.00 H new ATOM 285 N CYS A 28 5.096 -0.838 0.391 1.00 0.00 N ATOM 286 CA CYS A 28 3.882 -0.198 -0.064 1.00 0.00 C ATOM 287 C CYS A 28 4.078 1.274 -0.359 1.00 0.00 C ATOM 288 O CYS A 28 3.192 1.941 -0.845 1.00 0.00 O ATOM 289 CB CYS A 28 2.712 -0.480 0.864 1.00 0.00 C ATOM 290 SG CYS A 28 2.100 -2.183 0.723 1.00 0.00 S ATOM 0 H CYS A 28 5.232 -0.810 1.401 1.00 0.00 H new ATOM 0 HA CYS A 28 3.621 -0.649 -1.021 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.017 -0.292 1.894 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.901 0.213 0.640 1.00 0.00 H new ATOM 295 N ARG A 29 5.255 1.755 -0.063 1.00 0.00 N ATOM 296 CA ARG A 29 5.560 3.172 -0.103 1.00 0.00 C ATOM 297 C ARG A 29 6.233 3.575 -1.433 1.00 0.00 C ATOM 298 O ARG A 29 6.918 4.603 -1.517 1.00 0.00 O ATOM 299 CB ARG A 29 6.467 3.495 1.082 1.00 0.00 C ATOM 300 CG ARG A 29 6.594 4.965 1.400 1.00 0.00 C ATOM 301 CD ARG A 29 7.499 5.183 2.579 1.00 0.00 C ATOM 302 NE ARG A 29 7.537 6.585 2.966 1.00 0.00 N ATOM 303 CZ ARG A 29 8.337 7.092 3.900 1.00 0.00 C ATOM 304 NH1 ARG A 29 9.263 6.327 4.478 1.00 0.00 N ATOM 305 NH2 ARG A 29 8.222 8.362 4.240 1.00 0.00 N ATOM 0 H ARG A 29 6.044 1.172 0.217 1.00 0.00 H new ATOM 0 HA ARG A 29 4.634 3.743 -0.038 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.087 2.979 1.964 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.460 3.094 0.881 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.986 5.496 0.533 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.609 5.382 1.611 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.155 4.581 3.420 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.506 4.844 2.335 1.00 0.00 H new ATOM 0 HE ARG A 29 6.904 7.225 2.486 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.360 5.349 4.204 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.875 6.719 5.194 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.522 8.950 3.787 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.833 8.756 4.956 1.00 0.00 H new ATOM 319 N ASN A 30 6.019 2.801 -2.457 1.00 0.00 N ATOM 320 CA ASN A 30 6.578 3.130 -3.750 1.00 0.00 C ATOM 321 C ASN A 30 5.474 3.088 -4.790 1.00 0.00 C ATOM 322 O ASN A 30 4.412 2.505 -4.550 1.00 0.00 O ATOM 323 CB ASN A 30 7.764 2.218 -4.141 1.00 0.00 C ATOM 324 CG ASN A 30 7.366 0.826 -4.578 1.00 0.00 C ATOM 325 OD1 ASN A 30 7.128 0.590 -5.757 1.00 0.00 O ATOM 326 ND2 ASN A 30 7.335 -0.102 -3.673 1.00 0.00 N ATOM 0 H ASN A 30 5.467 1.943 -2.430 1.00 0.00 H new ATOM 0 HA ASN A 30 6.992 4.137 -3.697 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.321 2.693 -4.948 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.441 2.139 -3.290 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.108 -1.061 -3.934 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.538 0.127 -2.700 1.00 0.00 H new ATOM 333 N SER A 31 5.729 3.661 -5.938 1.00 0.00 N ATOM 334 CA SER A 31 4.725 3.830 -6.978 1.00 0.00 C ATOM 335 C SER A 31 4.277 2.511 -7.657 1.00 0.00 C ATOM 336 O SER A 31 3.311 2.503 -8.410 1.00 0.00 O ATOM 337 CB SER A 31 5.226 4.832 -8.007 1.00 0.00 C ATOM 338 OG SER A 31 5.583 6.071 -7.375 1.00 0.00 O ATOM 0 H SER A 31 6.646 4.030 -6.188 1.00 0.00 H new ATOM 0 HA SER A 31 3.829 4.209 -6.487 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.090 4.423 -8.530 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.454 5.009 -8.756 1.00 0.00 H new ATOM 0 HG SER A 31 5.905 6.703 -8.052 1.00 0.00 H new ATOM 344 N ARG A 32 4.948 1.411 -7.380 1.00 0.00 N ATOM 345 CA ARG A 32 4.554 0.131 -7.952 1.00 0.00 C ATOM 346 C ARG A 32 3.494 -0.542 -7.100 1.00 0.00 C ATOM 347 O ARG A 32 3.010 -1.628 -7.426 1.00 0.00 O ATOM 348 CB ARG A 32 5.767 -0.780 -8.171 1.00 0.00 C ATOM 349 CG ARG A 32 6.719 -0.314 -9.278 1.00 0.00 C ATOM 350 CD ARG A 32 6.159 -0.571 -10.686 1.00 0.00 C ATOM 351 NE ARG A 32 4.907 0.156 -10.987 1.00 0.00 N ATOM 352 CZ ARG A 32 3.852 -0.364 -11.648 1.00 0.00 C ATOM 353 NH1 ARG A 32 3.885 -1.624 -12.084 1.00 0.00 N ATOM 354 NH2 ARG A 32 2.775 0.381 -11.873 1.00 0.00 N ATOM 0 H ARG A 32 5.763 1.373 -6.768 1.00 0.00 H new ATOM 0 HA ARG A 32 4.115 0.323 -8.931 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.324 -0.853 -7.237 1.00 0.00 H new ATOM 0 HB3 ARG A 32 5.414 -1.783 -8.411 1.00 0.00 H new ATOM 0 HG2 ARG A 32 6.916 0.751 -9.158 1.00 0.00 H new ATOM 0 HG3 ARG A 32 7.674 -0.829 -9.171 1.00 0.00 H new ATOM 0 HD2 ARG A 32 6.914 -0.290 -11.421 1.00 0.00 H new ATOM 0 HD3 ARG A 32 5.982 -1.640 -10.804 1.00 0.00 H new ATOM 0 HE ARG A 32 4.836 1.123 -10.671 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.711 -2.200 -11.918 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.085 -2.012 -12.583 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.745 1.347 -11.546 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.978 -0.013 -12.373 1.00 0.00 H new ATOM 368 N CYS A 33 3.135 0.103 -6.012 1.00 0.00 N ATOM 369 CA CYS A 33 2.075 -0.361 -5.171 1.00 0.00 C ATOM 370 C CYS A 33 0.797 0.350 -5.602 1.00 0.00 C ATOM 371 O CYS A 33 0.722 1.588 -5.529 1.00 0.00 O ATOM 372 CB CYS A 33 2.383 -0.062 -3.700 1.00 0.00 C ATOM 373 SG CYS A 33 1.105 -0.599 -2.539 1.00 0.00 S ATOM 0 H CYS A 33 3.576 0.965 -5.692 1.00 0.00 H new ATOM 0 HA CYS A 33 1.961 -1.441 -5.269 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.323 -0.545 -3.434 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.532 1.012 -3.585 1.00 0.00 H new ATOM 378 N PRO A 34 -0.228 -0.408 -6.068 1.00 0.00 N ATOM 379 CA PRO A 34 -1.480 0.176 -6.577 1.00 0.00 C ATOM 380 C PRO A 34 -2.175 1.053 -5.547 1.00 0.00 C ATOM 381 O PRO A 34 -2.763 2.066 -5.885 1.00 0.00 O ATOM 382 CB PRO A 34 -2.350 -1.044 -6.936 1.00 0.00 C ATOM 383 CG PRO A 34 -1.704 -2.203 -6.258 1.00 0.00 C ATOM 384 CD PRO A 34 -0.239 -1.879 -6.170 1.00 0.00 C ATOM 0 HA PRO A 34 -1.296 0.834 -7.426 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.376 -0.910 -6.593 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -2.392 -1.193 -8.015 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.128 -2.358 -5.266 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -1.866 -3.122 -6.821 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.226 -2.347 -5.302 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.304 -2.226 -7.049 1.00 0.00 H new ATOM 392 N CYS A 35 -2.060 0.671 -4.290 1.00 0.00 N ATOM 393 CA CYS A 35 -2.652 1.417 -3.199 1.00 0.00 C ATOM 394 C CYS A 35 -2.040 2.796 -3.099 1.00 0.00 C ATOM 395 O CYS A 35 -2.740 3.801 -3.092 1.00 0.00 O ATOM 396 CB CYS A 35 -2.442 0.676 -1.896 1.00 0.00 C ATOM 397 SG CYS A 35 -3.339 -0.876 -1.779 1.00 0.00 S ATOM 0 H CYS A 35 -1.554 -0.165 -3.997 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.719 1.521 -3.394 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.377 0.478 -1.771 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.745 1.321 -1.071 1.00 0.00 H new ATOM 402 N TYR A 36 -0.737 2.820 -3.068 1.00 0.00 N ATOM 403 CA TYR A 36 0.033 4.038 -2.932 1.00 0.00 C ATOM 404 C TYR A 36 -0.247 5.005 -4.085 1.00 0.00 C ATOM 405 O TYR A 36 -0.468 6.202 -3.861 1.00 0.00 O ATOM 406 CB TYR A 36 1.523 3.694 -2.878 1.00 0.00 C ATOM 407 CG TYR A 36 2.434 4.851 -2.528 1.00 0.00 C ATOM 408 CD1 TYR A 36 2.626 5.216 -1.208 1.00 0.00 C ATOM 409 CD2 TYR A 36 3.110 5.564 -3.511 1.00 0.00 C ATOM 410 CE1 TYR A 36 3.461 6.254 -0.873 1.00 0.00 C ATOM 411 CE2 TYR A 36 3.949 6.607 -3.178 1.00 0.00 C ATOM 412 CZ TYR A 36 4.119 6.945 -1.856 1.00 0.00 C ATOM 413 OH TYR A 36 4.950 7.987 -1.516 1.00 0.00 O ATOM 0 H TYR A 36 -0.163 1.980 -3.138 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.262 4.533 -2.007 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.671 2.900 -2.146 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.824 3.294 -3.847 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.111 4.676 -0.427 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.977 5.298 -4.549 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.599 6.525 0.163 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.469 7.154 -3.950 1.00 0.00 H new ATOM 0 HH TYR A 36 5.341 8.372 -2.328 1.00 0.00 H new ATOM 423 N LYS A 37 -0.270 4.483 -5.299 1.00 0.00 N ATOM 424 CA LYS A 37 -0.464 5.305 -6.462 1.00 0.00 C ATOM 425 C LYS A 37 -1.920 5.713 -6.684 1.00 0.00 C ATOM 426 O LYS A 37 -2.186 6.816 -7.140 1.00 0.00 O ATOM 427 CB LYS A 37 0.128 4.643 -7.701 1.00 0.00 C ATOM 428 CG LYS A 37 1.434 5.271 -8.243 1.00 0.00 C ATOM 429 CD LYS A 37 1.241 6.625 -8.978 1.00 0.00 C ATOM 430 CE LYS A 37 0.806 7.764 -8.060 1.00 0.00 C ATOM 431 NZ LYS A 37 0.637 9.038 -8.770 1.00 0.00 N ATOM 0 H LYS A 37 -0.155 3.489 -5.497 1.00 0.00 H new ATOM 0 HA LYS A 37 0.075 6.234 -6.275 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.319 3.594 -7.473 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.620 4.666 -8.494 1.00 0.00 H new ATOM 0 HG2 LYS A 37 2.124 5.418 -7.412 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.905 4.565 -8.927 1.00 0.00 H new ATOM 0 HD2 LYS A 37 2.176 6.900 -9.466 1.00 0.00 H new ATOM 0 HD3 LYS A 37 0.496 6.499 -9.764 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -0.134 7.496 -7.577 1.00 0.00 H new ATOM 0 HE3 LYS A 37 1.546 7.890 -7.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.341 9.774 -8.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 1.539 9.313 -9.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.089 8.931 -9.507 1.00 0.00 H new ATOM 445 N SER A 38 -2.851 4.852 -6.343 1.00 0.00 N ATOM 446 CA SER A 38 -4.259 5.166 -6.514 1.00 0.00 C ATOM 447 C SER A 38 -4.845 5.826 -5.254 1.00 0.00 C ATOM 448 O SER A 38 -6.073 5.961 -5.119 1.00 0.00 O ATOM 449 CB SER A 38 -5.039 3.905 -6.889 1.00 0.00 C ATOM 450 OG SER A 38 -4.555 3.343 -8.105 1.00 0.00 O ATOM 0 H SER A 38 -2.664 3.931 -5.947 1.00 0.00 H new ATOM 0 HA SER A 38 -4.351 5.886 -7.328 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.956 3.171 -6.088 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.097 4.146 -6.992 1.00 0.00 H new ATOM 0 HG SER A 38 -3.815 2.731 -7.911 1.00 0.00 H new ATOM 456 N TYR A 39 -3.961 6.241 -4.347 1.00 0.00 N ATOM 457 CA TYR A 39 -4.332 6.948 -3.124 1.00 0.00 C ATOM 458 C TYR A 39 -5.275 6.137 -2.227 1.00 0.00 C ATOM 459 O TYR A 39 -6.376 6.578 -1.903 1.00 0.00 O ATOM 460 CB TYR A 39 -4.901 8.364 -3.423 1.00 0.00 C ATOM 461 CG TYR A 39 -3.869 9.378 -3.918 1.00 0.00 C ATOM 462 CD1 TYR A 39 -3.307 9.291 -5.189 1.00 0.00 C ATOM 463 CD2 TYR A 39 -3.468 10.425 -3.104 1.00 0.00 C ATOM 464 CE1 TYR A 39 -2.371 10.217 -5.625 1.00 0.00 C ATOM 465 CE2 TYR A 39 -2.540 11.352 -3.530 1.00 0.00 C ATOM 466 CZ TYR A 39 -1.992 11.247 -4.786 1.00 0.00 C ATOM 467 OH TYR A 39 -1.059 12.179 -5.206 1.00 0.00 O ATOM 0 H TYR A 39 -2.956 6.094 -4.443 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.409 7.078 -2.559 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -5.688 8.273 -4.171 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -5.366 8.752 -2.517 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -3.605 8.488 -5.847 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -3.891 10.517 -2.115 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -1.942 10.133 -6.613 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -2.244 12.160 -2.877 1.00 0.00 H new ATOM 0 HH TYR A 39 -0.908 12.835 -4.494 1.00 0.00 H new ATOM 477 N ASN A 40 -4.863 4.932 -1.888 1.00 0.00 N ATOM 478 CA ASN A 40 -5.611 4.069 -0.974 1.00 0.00 C ATOM 479 C ASN A 40 -4.739 3.542 0.132 1.00 0.00 C ATOM 480 O ASN A 40 -3.508 3.454 -0.003 1.00 0.00 O ATOM 481 CB ASN A 40 -6.287 2.855 -1.654 1.00 0.00 C ATOM 482 CG ASN A 40 -7.636 3.132 -2.298 1.00 0.00 C ATOM 483 OD1 ASN A 40 -8.548 2.315 -2.185 1.00 0.00 O ATOM 484 ND2 ASN A 40 -7.755 4.184 -3.042 1.00 0.00 N ATOM 0 H ASN A 40 -3.999 4.516 -2.235 1.00 0.00 H new ATOM 0 HA ASN A 40 -6.392 4.720 -0.581 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.613 2.466 -2.417 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.414 2.068 -0.910 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -8.622 4.352 -3.553 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -6.982 4.845 -3.117 1.00 0.00 H new ATOM 491 N SER A 41 -5.375 3.181 1.202 1.00 0.00 N ATOM 492 CA SER A 41 -4.741 2.571 2.325 1.00 0.00 C ATOM 493 C SER A 41 -4.831 1.054 2.210 1.00 0.00 C ATOM 494 O SER A 41 -5.694 0.522 1.475 1.00 0.00 O ATOM 495 CB SER A 41 -5.372 3.110 3.604 1.00 0.00 C ATOM 496 OG SER A 41 -6.717 3.514 3.365 1.00 0.00 O ATOM 0 H SER A 41 -6.380 3.307 1.320 1.00 0.00 H new ATOM 0 HA SER A 41 -3.680 2.819 2.352 1.00 0.00 H new ATOM 0 HB2 SER A 41 -5.348 2.344 4.379 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.792 3.956 3.974 1.00 0.00 H new ATOM 0 HG SER A 41 -6.733 4.456 3.095 1.00 0.00 H new ATOM 502 N CYS A 42 -3.973 0.357 2.921 1.00 0.00 N ATOM 503 CA CYS A 42 -3.878 -1.061 2.796 1.00 0.00 C ATOM 504 C CYS A 42 -4.781 -1.796 3.744 1.00 0.00 C ATOM 505 O CYS A 42 -4.358 -2.315 4.783 1.00 0.00 O ATOM 506 CB CYS A 42 -2.436 -1.563 2.858 1.00 0.00 C ATOM 507 SG CYS A 42 -1.428 -1.034 1.455 1.00 0.00 S ATOM 0 H CYS A 42 -3.328 0.765 3.597 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.241 -1.293 1.795 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.976 -1.209 3.780 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.440 -2.652 2.902 1.00 0.00 H new ATOM 512 N ALA A 43 -6.024 -1.740 3.421 1.00 0.00 N ATOM 513 CA ALA A 43 -7.044 -2.503 4.084 1.00 0.00 C ATOM 514 C ALA A 43 -7.564 -3.522 3.089 1.00 0.00 C ATOM 515 O ALA A 43 -7.954 -3.157 1.977 1.00 0.00 O ATOM 516 CB ALA A 43 -8.168 -1.599 4.571 1.00 0.00 C ATOM 0 H ALA A 43 -6.379 -1.149 2.669 1.00 0.00 H new ATOM 0 HA ALA A 43 -6.635 -3.002 4.963 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -8.928 -2.200 5.070 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -7.768 -0.866 5.272 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -8.614 -1.083 3.721 1.00 0.00 H new ATOM 522 N GLY A 44 -7.513 -4.786 3.449 1.00 0.00 N ATOM 523 CA GLY A 44 -7.953 -5.824 2.543 1.00 0.00 C ATOM 524 C GLY A 44 -6.816 -6.318 1.683 1.00 0.00 C ATOM 525 O GLY A 44 -7.023 -7.011 0.680 1.00 0.00 O ATOM 0 H GLY A 44 -7.175 -5.117 4.353 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.369 -6.655 3.113 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.752 -5.441 1.908 1.00 0.00 H new ATOM 529 N CYS A 45 -5.621 -5.970 2.070 1.00 0.00 N ATOM 530 CA CYS A 45 -4.445 -6.321 1.324 1.00 0.00 C ATOM 531 C CYS A 45 -3.795 -7.568 1.897 1.00 0.00 C ATOM 532 O CYS A 45 -4.166 -8.045 2.969 1.00 0.00 O ATOM 533 CB CYS A 45 -3.447 -5.169 1.351 1.00 0.00 C ATOM 534 SG CYS A 45 -4.051 -3.638 0.627 1.00 0.00 S ATOM 0 H CYS A 45 -5.434 -5.432 2.916 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.742 -6.522 0.295 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.160 -4.978 2.385 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.545 -5.475 0.821 1.00 0.00 H new ATOM 539 N HIS A 46 -2.834 -8.094 1.181 1.00 0.00 N ATOM 540 CA HIS A 46 -2.028 -9.218 1.644 1.00 0.00 C ATOM 541 C HIS A 46 -0.600 -8.773 1.819 1.00 0.00 C ATOM 542 O HIS A 46 0.304 -9.588 1.916 1.00 0.00 O ATOM 543 CB HIS A 46 -2.081 -10.413 0.677 1.00 0.00 C ATOM 544 CG HIS A 46 -3.282 -11.297 0.831 1.00 0.00 C ATOM 545 ND1 HIS A 46 -3.213 -12.546 1.396 1.00 0.00 N ATOM 546 CD2 HIS A 46 -4.571 -11.130 0.473 1.00 0.00 C ATOM 547 CE1 HIS A 46 -4.397 -13.105 1.382 1.00 0.00 C ATOM 548 NE2 HIS A 46 -5.238 -12.269 0.830 1.00 0.00 N ATOM 0 H HIS A 46 -2.579 -7.759 0.252 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.442 -9.550 2.596 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -2.054 -10.036 -0.345 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -1.184 -11.016 0.818 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -4.997 -10.260 -0.006 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -4.638 -14.087 1.761 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -6.234 -12.440 0.688 1.00 0.00 H new ATOM 557 N CYS A 47 -0.418 -7.474 1.921 1.00 0.00 N ATOM 558 CA CYS A 47 0.901 -6.898 2.022 1.00 0.00 C ATOM 559 C CYS A 47 1.579 -7.167 3.345 1.00 0.00 C ATOM 560 O CYS A 47 1.043 -6.881 4.429 1.00 0.00 O ATOM 561 CB CYS A 47 0.910 -5.417 1.687 1.00 0.00 C ATOM 562 SG CYS A 47 -0.258 -4.414 2.626 1.00 0.00 S ATOM 0 H CYS A 47 -1.177 -6.793 1.936 1.00 0.00 H new ATOM 0 HA CYS A 47 1.495 -7.412 1.266 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.915 -5.029 1.854 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.695 -5.299 0.625 1.00 0.00 H new ATOM 567 N VAL A 48 2.742 -7.722 3.229 1.00 0.00 N ATOM 568 CA VAL A 48 3.581 -8.068 4.350 1.00 0.00 C ATOM 569 C VAL A 48 4.628 -6.978 4.516 1.00 0.00 C ATOM 570 O VAL A 48 5.291 -6.608 3.550 1.00 0.00 O ATOM 571 CB VAL A 48 4.296 -9.437 4.123 1.00 0.00 C ATOM 572 CG1 VAL A 48 5.145 -9.823 5.328 1.00 0.00 C ATOM 573 CG2 VAL A 48 3.287 -10.535 3.808 1.00 0.00 C ATOM 0 H VAL A 48 3.155 -7.958 2.327 1.00 0.00 H new ATOM 0 HA VAL A 48 2.961 -8.156 5.242 1.00 0.00 H new ATOM 0 HB VAL A 48 4.958 -9.323 3.265 1.00 0.00 H new ATOM 0 HG11 VAL A 48 5.630 -10.781 5.140 1.00 0.00 H new ATOM 0 HG12 VAL A 48 5.904 -9.059 5.498 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.509 -9.906 6.210 1.00 0.00 H new ATOM 0 HG21 VAL A 48 3.812 -11.478 3.654 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.590 -10.639 4.640 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.736 -10.275 2.904 1.00 0.00 H new ATOM 583 N GLY A 49 4.750 -6.449 5.719 1.00 0.00 N ATOM 584 CA GLY A 49 5.718 -5.404 5.980 1.00 0.00 C ATOM 585 C GLY A 49 5.323 -4.109 5.305 1.00 0.00 C ATOM 586 O GLY A 49 6.161 -3.401 4.749 1.00 0.00 O ATOM 0 H GLY A 49 4.193 -6.725 6.527 1.00 0.00 H new ATOM 0 HA2 GLY A 49 5.804 -5.245 7.055 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.700 -5.717 5.625 1.00 0.00 H new ATOM 590 N CYS A 50 4.055 -3.809 5.366 1.00 0.00 N ATOM 591 CA CYS A 50 3.489 -2.660 4.722 1.00 0.00 C ATOM 592 C CYS A 50 3.803 -1.364 5.434 1.00 0.00 C ATOM 593 O CYS A 50 3.312 -1.115 6.539 1.00 0.00 O ATOM 594 CB CYS A 50 1.970 -2.818 4.633 1.00 0.00 C ATOM 595 SG CYS A 50 1.087 -1.308 4.185 1.00 0.00 S ATOM 0 H CYS A 50 3.373 -4.370 5.876 1.00 0.00 H new ATOM 0 HA CYS A 50 3.938 -2.605 3.730 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.740 -3.590 3.899 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.597 -3.171 5.594 1.00 0.00 H new ATOM 600 N LYS A 51 4.634 -0.551 4.836 1.00 0.00 N ATOM 601 CA LYS A 51 4.755 0.800 5.296 1.00 0.00 C ATOM 602 C LYS A 51 4.082 1.637 4.260 1.00 0.00 C ATOM 603 O LYS A 51 4.667 1.963 3.234 1.00 0.00 O ATOM 604 CB LYS A 51 6.222 1.280 5.454 1.00 0.00 C ATOM 605 CG LYS A 51 7.059 0.636 6.563 1.00 0.00 C ATOM 606 CD LYS A 51 7.276 -0.842 6.344 1.00 0.00 C ATOM 607 CE LYS A 51 8.206 -1.423 7.374 1.00 0.00 C ATOM 608 NZ LYS A 51 8.367 -2.874 7.196 1.00 0.00 N ATOM 0 H LYS A 51 5.226 -0.798 4.043 1.00 0.00 H new ATOM 0 HA LYS A 51 4.310 0.879 6.288 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.734 1.115 4.506 1.00 0.00 H new ATOM 0 HB3 LYS A 51 6.208 2.356 5.625 1.00 0.00 H new ATOM 0 HG2 LYS A 51 8.026 1.137 6.621 1.00 0.00 H new ATOM 0 HG3 LYS A 51 6.564 0.788 7.522 1.00 0.00 H new ATOM 0 HD2 LYS A 51 6.318 -1.361 6.384 1.00 0.00 H new ATOM 0 HD3 LYS A 51 7.687 -1.007 5.348 1.00 0.00 H new ATOM 0 HE2 LYS A 51 9.179 -0.936 7.303 1.00 0.00 H new ATOM 0 HE3 LYS A 51 7.819 -1.218 8.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 9.040 -3.238 7.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 7.447 -3.343 7.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 8.727 -3.069 6.240 1.00 0.00 H new ATOM 622 N ASN A 52 2.841 1.881 4.463 1.00 0.00 N ATOM 623 CA ASN A 52 2.098 2.725 3.596 1.00 0.00 C ATOM 624 C ASN A 52 1.715 3.976 4.340 1.00 0.00 C ATOM 625 O ASN A 52 0.989 3.902 5.329 1.00 0.00 O ATOM 626 CB ASN A 52 0.877 1.992 3.028 1.00 0.00 C ATOM 627 CG ASN A 52 0.079 2.804 2.020 1.00 0.00 C ATOM 628 OD1 ASN A 52 0.600 3.698 1.354 1.00 0.00 O ATOM 629 ND2 ASN A 52 -1.182 2.483 1.891 1.00 0.00 N ATOM 0 H ASN A 52 2.305 1.499 5.242 1.00 0.00 H new ATOM 0 HA ASN A 52 2.712 3.006 2.741 1.00 0.00 H new ATOM 0 HB2 ASN A 52 1.209 1.069 2.553 1.00 0.00 H new ATOM 0 HB3 ASN A 52 0.221 1.709 3.851 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.769 2.980 1.221 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -1.579 1.736 2.461 1.00 0.00 H new ATOM 636 N PRO A 53 2.204 5.142 3.924 1.00 0.00 N ATOM 637 CA PRO A 53 1.843 6.402 4.565 1.00 0.00 C ATOM 638 C PRO A 53 0.388 6.761 4.278 1.00 0.00 C ATOM 639 O PRO A 53 -0.173 7.691 4.862 1.00 0.00 O ATOM 640 CB PRO A 53 2.793 7.422 3.940 1.00 0.00 C ATOM 641 CG PRO A 53 3.202 6.822 2.644 1.00 0.00 C ATOM 642 CD PRO A 53 3.162 5.329 2.827 1.00 0.00 C ATOM 0 HA PRO A 53 1.931 6.361 5.651 1.00 0.00 H new ATOM 0 HB2 PRO A 53 2.299 8.382 3.792 1.00 0.00 H new ATOM 0 HB3 PRO A 53 3.656 7.603 4.581 1.00 0.00 H new ATOM 0 HG2 PRO A 53 2.529 7.132 1.845 1.00 0.00 H new ATOM 0 HG3 PRO A 53 4.203 7.151 2.364 1.00 0.00 H new ATOM 0 HD2 PRO A 53 2.836 4.822 1.919 1.00 0.00 H new ATOM 0 HD3 PRO A 53 4.144 4.929 3.080 1.00 0.00 H new ATOM 650 N HIS A 54 -0.215 6.010 3.377 1.00 0.00 N ATOM 651 CA HIS A 54 -1.584 6.190 3.038 1.00 0.00 C ATOM 652 C HIS A 54 -2.510 5.680 4.074 1.00 0.00 C ATOM 653 O HIS A 54 -2.651 4.473 4.293 1.00 0.00 O ATOM 654 CB HIS A 54 -1.960 5.619 1.694 1.00 0.00 C ATOM 655 CG HIS A 54 -1.763 6.554 0.592 1.00 0.00 C ATOM 656 ND1 HIS A 54 -2.719 7.461 0.236 1.00 0.00 N ATOM 657 CD2 HIS A 54 -0.716 6.758 -0.226 1.00 0.00 C ATOM 658 CE1 HIS A 54 -2.272 8.192 -0.747 1.00 0.00 C ATOM 659 NE2 HIS A 54 -1.058 7.786 -1.052 1.00 0.00 N ATOM 0 H HIS A 54 0.247 5.258 2.866 1.00 0.00 H new ATOM 0 HA HIS A 54 -1.696 7.273 2.978 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -1.368 4.722 1.510 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -3.006 5.312 1.718 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -3.637 7.552 0.670 1.00 0.00 H new ATOM 0 HD2 HIS A 54 0.216 6.212 -0.228 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -2.808 8.996 -1.230 1.00 0.00 H new ATOM 668 N LYS A 55 -3.053 6.607 4.739 1.00 0.00 N ATOM 669 CA LYS A 55 -4.142 6.449 5.598 1.00 0.00 C ATOM 670 C LYS A 55 -4.955 7.683 5.338 1.00 0.00 C ATOM 671 O LYS A 55 -4.477 8.804 5.522 1.00 0.00 O ATOM 672 CB LYS A 55 -3.707 6.200 7.092 1.00 0.00 C ATOM 673 CG LYS A 55 -2.792 7.235 7.765 1.00 0.00 C ATOM 674 CD LYS A 55 -3.559 8.421 8.332 1.00 0.00 C ATOM 675 CE LYS A 55 -2.619 9.407 8.990 1.00 0.00 C ATOM 676 NZ LYS A 55 -3.337 10.571 9.549 1.00 0.00 N ATOM 0 H LYS A 55 -2.723 7.571 4.694 1.00 0.00 H new ATOM 0 HA LYS A 55 -4.735 5.553 5.414 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -4.613 6.116 7.693 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -3.205 5.234 7.136 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -2.234 6.752 8.567 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -2.062 7.594 7.040 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -4.112 8.917 7.534 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -4.292 8.071 9.059 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -2.067 8.906 9.785 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -1.885 9.750 8.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -2.655 11.221 9.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -3.843 11.065 8.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -4.019 10.247 10.264 1.00 0.00 H new ATOM 690 N GLU A 56 -6.076 7.497 4.723 1.00 0.00 N ATOM 691 CA GLU A 56 -6.868 8.606 4.278 1.00 0.00 C ATOM 692 C GLU A 56 -7.437 9.367 5.431 1.00 0.00 C ATOM 693 O GLU A 56 -7.875 8.785 6.422 1.00 0.00 O ATOM 694 CB GLU A 56 -7.913 8.192 3.247 1.00 0.00 C ATOM 695 CG GLU A 56 -7.354 7.934 1.827 1.00 0.00 C ATOM 696 CD GLU A 56 -6.306 6.845 1.753 1.00 0.00 C ATOM 697 OE1 GLU A 56 -6.677 5.653 1.870 1.00 0.00 O ATOM 698 OE2 GLU A 56 -5.092 7.172 1.565 1.00 0.00 O ATOM 0 H GLU A 56 -6.471 6.580 4.514 1.00 0.00 H new ATOM 0 HA GLU A 56 -6.206 9.296 3.755 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -8.410 7.287 3.597 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -8.673 8.971 3.187 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -8.181 7.670 1.167 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -6.925 8.860 1.446 1.00 0.00 H new ATOM 705 N ASP A 57 -7.413 10.668 5.305 1.00 0.00 N ATOM 706 CA ASP A 57 -7.759 11.554 6.397 1.00 0.00 C ATOM 707 C ASP A 57 -9.231 11.539 6.685 1.00 0.00 C ATOM 708 O ASP A 57 -9.654 11.804 7.804 1.00 0.00 O ATOM 709 CB ASP A 57 -7.241 12.969 6.139 1.00 0.00 C ATOM 710 CG ASP A 57 -7.377 13.897 7.337 1.00 0.00 C ATOM 711 OD1 ASP A 57 -6.585 13.762 8.297 1.00 0.00 O ATOM 712 OD2 ASP A 57 -8.237 14.805 7.327 1.00 0.00 O ATOM 0 H ASP A 57 -7.153 11.148 4.443 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.264 11.181 7.294 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -6.192 12.915 5.849 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.783 13.397 5.296 1.00 0.00 H new ATOM 717 N TYR A 58 -10.003 11.206 5.691 1.00 0.00 N ATOM 718 CA TYR A 58 -11.429 11.097 5.864 1.00 0.00 C ATOM 719 C TYR A 58 -11.774 9.973 6.828 1.00 0.00 C ATOM 720 O TYR A 58 -11.382 8.808 6.646 1.00 0.00 O ATOM 721 CB TYR A 58 -12.224 11.000 4.529 1.00 0.00 C ATOM 722 CG TYR A 58 -11.826 9.894 3.564 1.00 0.00 C ATOM 723 CD1 TYR A 58 -12.249 8.587 3.754 1.00 0.00 C ATOM 724 CD2 TYR A 58 -11.050 10.169 2.450 1.00 0.00 C ATOM 725 CE1 TYR A 58 -11.904 7.592 2.872 1.00 0.00 C ATOM 726 CE2 TYR A 58 -10.707 9.181 1.559 1.00 0.00 C ATOM 727 CZ TYR A 58 -11.136 7.894 1.776 1.00 0.00 C ATOM 728 OH TYR A 58 -10.799 6.905 0.888 1.00 0.00 O ATOM 0 H TYR A 58 -9.671 11.004 4.748 1.00 0.00 H new ATOM 0 HA TYR A 58 -11.756 12.037 6.309 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -13.279 10.873 4.772 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -12.129 11.953 4.009 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -12.861 8.347 4.611 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -10.708 11.179 2.279 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -12.235 6.578 3.040 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -10.104 9.415 0.694 1.00 0.00 H new ATOM 0 HH TYR A 58 -10.254 7.284 0.167 1.00 0.00 H new ATOM 738 N VAL A 59 -12.427 10.344 7.870 1.00 0.00 N ATOM 739 CA VAL A 59 -12.841 9.441 8.887 1.00 0.00 C ATOM 740 C VAL A 59 -14.311 9.142 8.732 1.00 0.00 C ATOM 741 O VAL A 59 -14.651 7.985 8.424 1.00 0.00 O ATOM 742 CB VAL A 59 -12.487 9.948 10.320 1.00 0.00 C ATOM 743 CG1 VAL A 59 -10.996 9.812 10.561 1.00 0.00 C ATOM 744 CG2 VAL A 59 -12.887 11.408 10.508 1.00 0.00 C ATOM 745 OXT VAL A 59 -15.135 10.088 8.790 1.00 0.00 O ATOM 0 H VAL A 59 -12.697 11.312 8.045 1.00 0.00 H new ATOM 0 HA VAL A 59 -12.284 8.512 8.765 1.00 0.00 H new ATOM 0 HB VAL A 59 -13.042 9.339 11.034 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -10.755 10.168 11.563 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -10.706 8.765 10.468 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -10.453 10.405 9.825 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -12.627 11.730 11.516 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -12.359 12.026 9.782 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -13.962 11.513 10.360 1.00 0.00 H new TER 755 VAL A 59 HETATM 756 ZN ZN A 101 1.282 -2.585 -1.397 1.00 0.00 ZN HETATM 757 ZN ZN A 102 -2.405 -2.270 -0.222 1.00 0.00 ZN HETATM 758 ZN ZN A 103 0.370 -2.239 2.236 1.00 0.00 ZN