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 52 ASN : amide:sc= 1.88 K(o=1.7,f=-10!) USER MOD Set 1.2: A 54 HIS : no HD1:sc= -0.145 X(o=1.7,f=1.9) USER MOD Set 2.1: A 23 ASN : amide:sc= 0.854 K(o=1.9,f=-6.2!) USER MOD Set 2.2: A 26 THR OG1 : rot 77:sc= 1.04 USER MOD Set 3.1: A 8 SER OG : rot 30:sc= 1.04 USER MOD Set 3.2: A 58 TYR OH : rot -15:sc= 0.902 USER MOD Single : A 11 LYS NZ :NH3+ 167:sc= 2.44 (180deg=1.8) USER MOD Single : A 13 LYS NZ :NH3+ -170:sc=-0.00228 (180deg=-0.123) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= -0.0206 USER MOD Single : A 22 SER OG : rot -108:sc= 0.843 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 137:sc= 0.133 USER MOD Single : A 30 ASN : amide:sc= -0.0207 K(o=-0.021,f=-9.2!) USER MOD Single : A 31 SER OG : rot 180:sc= 0.00616 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 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= -1.46 X(o=-1.5,f=-1.1) USER MOD Single : A 41 SER OG : rot 144:sc= 0.761 USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 164:sc= 0.813 (180deg=0.649) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 8 -17.622 5.532 -1.723 1.00 0.00 N ATOM 2 CA SER A 8 -16.845 4.398 -1.285 1.00 0.00 C ATOM 3 C SER A 8 -16.473 3.531 -2.500 1.00 0.00 C ATOM 4 O SER A 8 -17.278 2.717 -2.967 1.00 0.00 O ATOM 5 CB SER A 8 -17.669 3.613 -0.275 1.00 0.00 C ATOM 6 OG SER A 8 -18.193 4.497 0.721 1.00 0.00 O ATOM 0 HA SER A 8 -15.919 4.722 -0.810 1.00 0.00 H new ATOM 0 HB2 SER A 8 -18.485 3.097 -0.781 1.00 0.00 H new ATOM 0 HB3 SER A 8 -17.051 2.848 0.195 1.00 0.00 H new ATOM 0 HG SER A 8 -18.331 5.385 0.330 1.00 0.00 H new ATOM 14 N PRO A 9 -15.268 3.727 -3.060 1.00 0.00 N ATOM 15 CA PRO A 9 -14.822 3.012 -4.258 1.00 0.00 C ATOM 16 C PRO A 9 -14.180 1.641 -3.935 1.00 0.00 C ATOM 17 O PRO A 9 -13.743 1.404 -2.793 1.00 0.00 O ATOM 18 CB PRO A 9 -13.773 3.970 -4.833 1.00 0.00 C ATOM 19 CG PRO A 9 -13.161 4.629 -3.639 1.00 0.00 C ATOM 20 CD PRO A 9 -14.229 4.671 -2.568 1.00 0.00 C ATOM 0 HA PRO A 9 -15.645 2.776 -4.933 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.024 3.433 -5.415 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -14.229 4.703 -5.499 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -12.290 4.072 -3.294 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.820 5.635 -3.885 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -13.836 4.362 -1.599 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -14.630 5.677 -2.443 1.00 0.00 H new ATOM 28 N PRO A 10 -14.152 0.704 -4.910 1.00 0.00 N ATOM 29 CA PRO A 10 -13.486 -0.586 -4.738 1.00 0.00 C ATOM 30 C PRO A 10 -11.971 -0.396 -4.711 1.00 0.00 C ATOM 31 O PRO A 10 -11.392 0.227 -5.607 1.00 0.00 O ATOM 32 CB PRO A 10 -13.895 -1.396 -5.981 1.00 0.00 C ATOM 33 CG PRO A 10 -14.999 -0.617 -6.615 1.00 0.00 C ATOM 34 CD PRO A 10 -14.772 0.813 -6.237 1.00 0.00 C ATOM 0 HA PRO A 10 -13.764 -1.079 -3.806 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -13.055 -1.516 -6.666 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -14.228 -2.397 -5.706 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -14.990 -0.739 -7.698 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -15.971 -0.963 -6.264 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -14.120 1.321 -6.948 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -15.705 1.375 -6.203 1.00 0.00 H new ATOM 42 N LYS A 11 -11.338 -0.909 -3.700 1.00 0.00 N ATOM 43 CA LYS A 11 -9.914 -0.729 -3.529 1.00 0.00 C ATOM 44 C LYS A 11 -9.155 -1.896 -4.122 1.00 0.00 C ATOM 45 O LYS A 11 -9.597 -3.046 -4.008 1.00 0.00 O ATOM 46 CB LYS A 11 -9.572 -0.665 -2.045 1.00 0.00 C ATOM 47 CG LYS A 11 -10.188 0.494 -1.275 1.00 0.00 C ATOM 48 CD LYS A 11 -9.903 0.350 0.218 1.00 0.00 C ATOM 49 CE LYS A 11 -10.667 -0.825 0.819 1.00 0.00 C ATOM 50 NZ LYS A 11 -10.279 -1.101 2.212 1.00 0.00 N ATOM 0 H LYS A 11 -11.784 -1.463 -2.969 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.633 0.197 -4.031 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.889 -1.597 -1.577 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.488 -0.610 -1.943 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.783 1.438 -1.640 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.264 0.522 -1.446 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.834 0.209 0.374 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.182 1.269 0.734 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.736 -0.617 0.778 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.492 -1.715 0.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.968 -1.751 2.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.335 -1.536 2.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.260 -0.211 2.750 1.00 0.00 H new ATOM 64 N PRO A 12 -8.064 -1.639 -4.839 1.00 0.00 N ATOM 65 CA PRO A 12 -7.150 -2.687 -5.208 1.00 0.00 C ATOM 66 C PRO A 12 -6.369 -3.116 -3.982 1.00 0.00 C ATOM 67 O PRO A 12 -5.839 -2.280 -3.234 1.00 0.00 O ATOM 68 CB PRO A 12 -6.206 -2.059 -6.215 1.00 0.00 C ATOM 69 CG PRO A 12 -6.795 -0.728 -6.556 1.00 0.00 C ATOM 70 CD PRO A 12 -7.668 -0.343 -5.396 1.00 0.00 C ATOM 0 HA PRO A 12 -7.660 -3.560 -5.616 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.206 -1.948 -5.796 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.111 -2.683 -7.104 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.013 0.014 -6.717 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.375 -0.784 -7.477 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.128 0.262 -4.667 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.532 0.240 -5.716 1.00 0.00 H new ATOM 78 N LYS A 13 -6.292 -4.372 -3.783 1.00 0.00 N ATOM 79 CA LYS A 13 -5.642 -4.904 -2.628 1.00 0.00 C ATOM 80 C LYS A 13 -4.340 -5.535 -3.025 1.00 0.00 C ATOM 81 O LYS A 13 -4.300 -6.537 -3.725 1.00 0.00 O ATOM 82 CB LYS A 13 -6.556 -5.857 -1.852 1.00 0.00 C ATOM 83 CG LYS A 13 -7.159 -6.987 -2.670 1.00 0.00 C ATOM 84 CD LYS A 13 -8.154 -7.770 -1.846 1.00 0.00 C ATOM 85 CE LYS A 13 -8.766 -8.921 -2.626 1.00 0.00 C ATOM 86 NZ LYS A 13 -9.528 -8.457 -3.805 1.00 0.00 N ATOM 0 H LYS A 13 -6.677 -5.075 -4.414 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.418 -4.089 -1.939 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.988 -6.290 -1.029 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.367 -5.278 -1.410 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.651 -6.581 -3.554 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.369 -7.650 -3.022 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.660 -8.159 -0.956 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.946 -7.103 -1.505 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.976 -9.598 -2.950 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.425 -9.491 -1.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.064 -9.252 -4.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.187 -7.705 -3.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.870 -8.087 -4.520 1.00 0.00 H new ATOM 100 N CYS A 14 -3.284 -4.931 -2.602 1.00 0.00 N ATOM 101 CA CYS A 14 -1.973 -5.344 -3.002 1.00 0.00 C ATOM 102 C CYS A 14 -1.485 -6.532 -2.192 1.00 0.00 C ATOM 103 O CYS A 14 -1.798 -6.671 -0.995 1.00 0.00 O ATOM 104 CB CYS A 14 -0.992 -4.181 -2.897 1.00 0.00 C ATOM 105 SG CYS A 14 -0.845 -3.503 -1.243 1.00 0.00 S ATOM 0 H CYS A 14 -3.300 -4.133 -1.967 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.031 -5.661 -4.043 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.010 -4.515 -3.231 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.307 -3.390 -3.577 1.00 0.00 H new ATOM 110 N ARG A 15 -0.744 -7.387 -2.855 1.00 0.00 N ATOM 111 CA ARG A 15 -0.139 -8.554 -2.244 1.00 0.00 C ATOM 112 C ARG A 15 1.374 -8.333 -2.150 1.00 0.00 C ATOM 113 O ARG A 15 2.186 -9.270 -2.268 1.00 0.00 O ATOM 114 CB ARG A 15 -0.476 -9.853 -3.028 1.00 0.00 C ATOM 115 CG ARG A 15 -1.960 -10.292 -2.968 1.00 0.00 C ATOM 116 CD ARG A 15 -2.894 -9.436 -3.833 1.00 0.00 C ATOM 117 NE ARG A 15 -2.665 -9.647 -5.274 1.00 0.00 N ATOM 118 CZ ARG A 15 -3.206 -8.924 -6.281 1.00 0.00 C ATOM 119 NH1 ARG A 15 -3.908 -7.821 -6.038 1.00 0.00 N ATOM 120 NH2 ARG A 15 -3.027 -9.315 -7.531 1.00 0.00 N ATOM 0 H ARG A 15 -0.539 -7.293 -3.850 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.548 -8.686 -1.242 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.198 -9.711 -4.072 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.142 -10.663 -2.641 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.035 -11.331 -3.288 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.300 -10.251 -1.933 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.930 -9.675 -3.592 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.746 -8.383 -3.593 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.040 -10.409 -5.536 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.047 -7.506 -5.078 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.308 -7.290 -6.812 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.485 -10.156 -7.730 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.431 -8.776 -8.297 1.00 0.00 H new ATOM 134 N CYS A 16 1.730 -7.068 -1.914 1.00 0.00 N ATOM 135 CA CYS A 16 3.115 -6.626 -1.746 1.00 0.00 C ATOM 136 C CYS A 16 3.813 -7.434 -0.664 1.00 0.00 C ATOM 137 O CYS A 16 3.197 -7.848 0.309 1.00 0.00 O ATOM 138 CB CYS A 16 3.166 -5.142 -1.374 1.00 0.00 C ATOM 139 SG CYS A 16 2.579 -4.009 -2.644 1.00 0.00 S ATOM 0 H CYS A 16 1.052 -6.310 -1.833 1.00 0.00 H new ATOM 0 HA CYS A 16 3.628 -6.780 -2.695 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.573 -4.990 -0.472 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.195 -4.882 -1.126 1.00 0.00 H new ATOM 144 N GLY A 17 5.072 -7.696 -0.855 1.00 0.00 N ATOM 145 CA GLY A 17 5.810 -8.473 0.094 1.00 0.00 C ATOM 146 C GLY A 17 5.861 -9.894 -0.358 1.00 0.00 C ATOM 147 O GLY A 17 6.905 -10.519 -0.347 1.00 0.00 O ATOM 0 H GLY A 17 5.610 -7.382 -1.662 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.820 -8.077 0.197 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.341 -8.409 1.076 1.00 0.00 H new ATOM 151 N ILE A 18 4.738 -10.381 -0.821 1.00 0.00 N ATOM 152 CA ILE A 18 4.630 -11.742 -1.286 1.00 0.00 C ATOM 153 C ILE A 18 4.965 -11.790 -2.769 1.00 0.00 C ATOM 154 O ILE A 18 5.745 -12.621 -3.218 1.00 0.00 O ATOM 155 CB ILE A 18 3.196 -12.282 -1.089 1.00 0.00 C ATOM 156 CG1 ILE A 18 2.704 -11.956 0.327 1.00 0.00 C ATOM 157 CG2 ILE A 18 3.168 -13.794 -1.336 1.00 0.00 C ATOM 158 CD1 ILE A 18 1.301 -12.447 0.625 1.00 0.00 C ATOM 0 H ILE A 18 3.872 -9.846 -0.887 1.00 0.00 H new ATOM 0 HA ILE A 18 5.323 -12.357 -0.712 1.00 0.00 H new ATOM 0 HB ILE A 18 2.530 -11.802 -1.806 1.00 0.00 H new ATOM 0 HG12 ILE A 18 3.392 -12.396 1.049 1.00 0.00 H new ATOM 0 HG13 ILE A 18 2.738 -10.876 0.472 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.154 -14.167 -1.195 1.00 0.00 H new ATOM 0 HG22 ILE A 18 3.493 -14.002 -2.355 1.00 0.00 H new ATOM 0 HG23 ILE A 18 3.838 -14.290 -0.633 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.030 -12.176 1.645 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.599 -11.988 -0.071 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.264 -13.531 0.515 1.00 0.00 H new ATOM 170 N SER A 19 4.369 -10.884 -3.516 1.00 0.00 N ATOM 171 CA SER A 19 4.558 -10.817 -4.955 1.00 0.00 C ATOM 172 C SER A 19 5.866 -10.101 -5.347 1.00 0.00 C ATOM 173 O SER A 19 6.298 -10.165 -6.505 1.00 0.00 O ATOM 174 CB SER A 19 3.357 -10.111 -5.568 1.00 0.00 C ATOM 175 OG SER A 19 2.148 -10.769 -5.196 1.00 0.00 O ATOM 0 H SER A 19 3.739 -10.172 -3.145 1.00 0.00 H new ATOM 0 HA SER A 19 4.640 -11.834 -5.339 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.330 -9.073 -5.237 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.451 -10.097 -6.654 1.00 0.00 H new ATOM 0 HG SER A 19 1.385 -10.302 -5.596 1.00 0.00 H new ATOM 181 N GLY A 20 6.494 -9.438 -4.404 1.00 0.00 N ATOM 182 CA GLY A 20 7.714 -8.731 -4.700 1.00 0.00 C ATOM 183 C GLY A 20 8.176 -7.934 -3.519 1.00 0.00 C ATOM 184 O GLY A 20 7.360 -7.578 -2.651 1.00 0.00 O ATOM 0 H GLY A 20 6.183 -9.374 -3.435 1.00 0.00 H new ATOM 0 HA2 GLY A 20 8.489 -9.441 -4.989 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.556 -8.068 -5.551 1.00 0.00 H new ATOM 188 N SER A 21 9.454 -7.667 -3.452 1.00 0.00 N ATOM 189 CA SER A 21 10.037 -6.916 -2.366 1.00 0.00 C ATOM 190 C SER A 21 11.246 -6.144 -2.872 1.00 0.00 C ATOM 191 O SER A 21 12.303 -6.718 -3.102 1.00 0.00 O ATOM 192 CB SER A 21 10.468 -7.856 -1.225 1.00 0.00 C ATOM 193 OG SER A 21 9.392 -8.699 -0.816 1.00 0.00 O ATOM 0 H SER A 21 10.128 -7.967 -4.156 1.00 0.00 H new ATOM 0 HA SER A 21 9.289 -6.222 -1.983 1.00 0.00 H new ATOM 0 HB2 SER A 21 11.308 -8.468 -1.552 1.00 0.00 H new ATOM 0 HB3 SER A 21 10.814 -7.267 -0.376 1.00 0.00 H new ATOM 0 HG SER A 21 9.694 -9.286 -0.092 1.00 0.00 H new ATOM 199 N SER A 22 11.068 -4.879 -3.109 1.00 0.00 N ATOM 200 CA SER A 22 12.162 -4.037 -3.506 1.00 0.00 C ATOM 201 C SER A 22 12.908 -3.659 -2.220 1.00 0.00 C ATOM 202 O SER A 22 14.103 -3.932 -2.058 1.00 0.00 O ATOM 203 CB SER A 22 11.598 -2.799 -4.239 1.00 0.00 C ATOM 204 OG SER A 22 12.601 -2.034 -4.904 1.00 0.00 O ATOM 0 H SER A 22 10.169 -4.402 -3.034 1.00 0.00 H new ATOM 0 HA SER A 22 12.849 -4.532 -4.193 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.855 -3.124 -4.968 1.00 0.00 H new ATOM 0 HB3 SER A 22 11.082 -2.163 -3.520 1.00 0.00 H new ATOM 0 HG SER A 22 12.744 -1.193 -4.422 1.00 0.00 H new ATOM 210 N ASN A 23 12.166 -3.099 -1.300 1.00 0.00 N ATOM 211 CA ASN A 23 12.636 -2.743 0.017 1.00 0.00 C ATOM 212 C ASN A 23 11.458 -2.875 0.931 1.00 0.00 C ATOM 213 O ASN A 23 10.459 -2.200 0.722 1.00 0.00 O ATOM 214 CB ASN A 23 13.182 -1.300 0.046 1.00 0.00 C ATOM 215 CG ASN A 23 13.527 -0.809 1.449 1.00 0.00 C ATOM 216 OD1 ASN A 23 12.689 -0.226 2.134 1.00 0.00 O ATOM 217 ND2 ASN A 23 14.739 -1.040 1.885 1.00 0.00 N ATOM 0 H ASN A 23 11.184 -2.870 -1.451 1.00 0.00 H new ATOM 0 HA ASN A 23 13.456 -3.392 0.323 1.00 0.00 H new ATOM 0 HB2 ASN A 23 14.073 -1.244 -0.579 1.00 0.00 H new ATOM 0 HB3 ASN A 23 12.442 -0.631 -0.393 1.00 0.00 H new ATOM 0 HD21 ASN A 23 15.012 -0.734 2.819 1.00 0.00 H new ATOM 0 HD22 ASN A 23 15.411 -1.527 1.291 1.00 0.00 H new ATOM 224 N THR A 24 11.559 -3.732 1.914 1.00 0.00 N ATOM 225 CA THR A 24 10.450 -4.070 2.801 1.00 0.00 C ATOM 226 C THR A 24 9.991 -2.874 3.689 1.00 0.00 C ATOM 227 O THR A 24 8.941 -2.921 4.334 1.00 0.00 O ATOM 228 CB THR A 24 10.837 -5.294 3.659 1.00 0.00 C ATOM 229 OG1 THR A 24 11.412 -6.292 2.784 1.00 0.00 O ATOM 230 CG2 THR A 24 9.613 -5.907 4.329 1.00 0.00 C ATOM 0 H THR A 24 12.423 -4.228 2.133 1.00 0.00 H new ATOM 0 HA THR A 24 9.590 -4.318 2.179 1.00 0.00 H new ATOM 0 HB THR A 24 11.538 -4.974 4.430 1.00 0.00 H new ATOM 0 HG1 THR A 24 11.667 -7.079 3.309 1.00 0.00 H new ATOM 0 HG21 THR A 24 9.917 -6.767 4.926 1.00 0.00 H new ATOM 0 HG22 THR A 24 9.142 -5.166 4.974 1.00 0.00 H new ATOM 0 HG23 THR A 24 8.903 -6.228 3.566 1.00 0.00 H new ATOM 238 N LEU A 25 10.749 -1.805 3.699 1.00 0.00 N ATOM 239 CA LEU A 25 10.365 -0.641 4.460 1.00 0.00 C ATOM 240 C LEU A 25 9.689 0.381 3.550 1.00 0.00 C ATOM 241 O LEU A 25 9.191 1.400 4.010 1.00 0.00 O ATOM 242 CB LEU A 25 11.565 0.012 5.194 1.00 0.00 C ATOM 243 CG LEU A 25 12.240 -0.793 6.333 1.00 0.00 C ATOM 244 CD1 LEU A 25 13.008 -2.004 5.818 1.00 0.00 C ATOM 245 CD2 LEU A 25 13.148 0.110 7.151 1.00 0.00 C ATOM 0 H LEU A 25 11.630 -1.716 3.192 1.00 0.00 H new ATOM 0 HA LEU A 25 9.663 -0.975 5.224 1.00 0.00 H new ATOM 0 HB2 LEU A 25 12.327 0.243 4.450 1.00 0.00 H new ATOM 0 HB3 LEU A 25 11.227 0.961 5.610 1.00 0.00 H new ATOM 0 HG LEU A 25 11.444 -1.174 6.972 1.00 0.00 H new ATOM 0 HD11 LEU A 25 13.461 -2.532 6.657 1.00 0.00 H new ATOM 0 HD12 LEU A 25 12.324 -2.673 5.295 1.00 0.00 H new ATOM 0 HD13 LEU A 25 13.789 -1.675 5.133 1.00 0.00 H new ATOM 0 HD21 LEU A 25 13.615 -0.469 7.947 1.00 0.00 H new ATOM 0 HD22 LEU A 25 13.920 0.530 6.506 1.00 0.00 H new ATOM 0 HD23 LEU A 25 12.561 0.918 7.587 1.00 0.00 H new ATOM 257 N THR A 26 9.660 0.101 2.255 1.00 0.00 N ATOM 258 CA THR A 26 9.083 1.033 1.299 1.00 0.00 C ATOM 259 C THR A 26 8.220 0.259 0.265 1.00 0.00 C ATOM 260 O THR A 26 7.871 0.782 -0.794 1.00 0.00 O ATOM 261 CB THR A 26 10.229 1.802 0.570 1.00 0.00 C ATOM 262 OG1 THR A 26 11.259 2.123 1.530 1.00 0.00 O ATOM 263 CG2 THR A 26 9.719 3.119 -0.018 1.00 0.00 C ATOM 0 H THR A 26 10.027 -0.758 1.845 1.00 0.00 H new ATOM 0 HA THR A 26 8.448 1.747 1.824 1.00 0.00 H new ATOM 0 HB THR A 26 10.609 1.169 -0.232 1.00 0.00 H new ATOM 0 HG1 THR A 26 11.795 1.323 1.715 1.00 0.00 H new ATOM 0 HG21 THR A 26 10.538 3.634 -0.520 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.925 2.914 -0.736 1.00 0.00 H new ATOM 0 HG23 THR A 26 9.331 3.749 0.782 1.00 0.00 H new ATOM 271 N THR A 27 7.847 -0.968 0.616 1.00 0.00 N ATOM 272 CA THR A 27 7.087 -1.870 -0.248 1.00 0.00 C ATOM 273 C THR A 27 5.796 -1.199 -0.757 1.00 0.00 C ATOM 274 O THR A 27 5.566 -1.066 -1.947 1.00 0.00 O ATOM 275 CB THR A 27 6.697 -3.101 0.570 1.00 0.00 C ATOM 276 OG1 THR A 27 7.727 -3.346 1.526 1.00 0.00 O ATOM 277 CG2 THR A 27 6.572 -4.313 -0.315 1.00 0.00 C ATOM 0 H THR A 27 8.068 -1.372 1.526 1.00 0.00 H new ATOM 0 HA THR A 27 7.705 -2.136 -1.106 1.00 0.00 H new ATOM 0 HB THR A 27 5.738 -2.917 1.055 1.00 0.00 H new ATOM 0 HG1 THR A 27 7.324 -3.570 2.391 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.294 -5.177 0.288 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.805 -4.135 -1.069 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.526 -4.505 -0.806 1.00 0.00 H new ATOM 285 N CYS A 28 4.978 -0.790 0.169 1.00 0.00 N ATOM 286 CA CYS A 28 3.742 -0.116 -0.138 1.00 0.00 C ATOM 287 C CYS A 28 3.900 1.392 -0.275 1.00 0.00 C ATOM 288 O CYS A 28 2.952 2.079 -0.584 1.00 0.00 O ATOM 289 CB CYS A 28 2.636 -0.500 0.837 1.00 0.00 C ATOM 290 SG CYS A 28 2.125 -2.229 0.670 1.00 0.00 S ATOM 0 H CYS A 28 5.148 -0.914 1.167 1.00 0.00 H new ATOM 0 HA CYS A 28 3.437 -0.466 -1.124 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.979 -0.324 1.857 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.774 0.147 0.675 1.00 0.00 H new ATOM 295 N ARG A 29 5.095 1.899 -0.024 1.00 0.00 N ATOM 296 CA ARG A 29 5.322 3.341 -0.024 1.00 0.00 C ATOM 297 C ARG A 29 6.008 3.789 -1.328 1.00 0.00 C ATOM 298 O ARG A 29 6.440 4.937 -1.468 1.00 0.00 O ATOM 299 CB ARG A 29 6.174 3.733 1.199 1.00 0.00 C ATOM 300 CG ARG A 29 6.218 5.226 1.483 1.00 0.00 C ATOM 301 CD ARG A 29 7.060 5.541 2.695 1.00 0.00 C ATOM 302 NE ARG A 29 7.008 6.967 3.023 1.00 0.00 N ATOM 303 CZ ARG A 29 7.824 7.602 3.864 1.00 0.00 C ATOM 304 NH1 ARG A 29 8.832 6.951 4.445 1.00 0.00 N ATOM 305 NH2 ARG A 29 7.629 8.890 4.112 1.00 0.00 N ATOM 0 H ARG A 29 5.922 1.339 0.182 1.00 0.00 H new ATOM 0 HA ARG A 29 4.358 3.847 0.037 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.783 3.220 2.078 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.192 3.375 1.047 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.620 5.749 0.615 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.205 5.597 1.638 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.709 4.957 3.546 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.093 5.246 2.510 1.00 0.00 H new ATOM 0 HE ARG A 29 6.284 7.523 2.568 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.982 5.962 4.247 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.453 7.442 5.088 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.860 9.386 3.661 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.248 9.385 4.754 1.00 0.00 H new ATOM 319 N ASN A 30 6.098 2.911 -2.284 1.00 0.00 N ATOM 320 CA ASN A 30 6.733 3.284 -3.520 1.00 0.00 C ATOM 321 C ASN A 30 5.708 3.277 -4.652 1.00 0.00 C ATOM 322 O ASN A 30 4.613 2.723 -4.499 1.00 0.00 O ATOM 323 CB ASN A 30 7.976 2.416 -3.839 1.00 0.00 C ATOM 324 CG ASN A 30 7.655 1.074 -4.446 1.00 0.00 C ATOM 325 OD1 ASN A 30 7.565 0.954 -5.652 1.00 0.00 O ATOM 326 ND2 ASN A 30 7.509 0.073 -3.635 1.00 0.00 N ATOM 0 H ASN A 30 5.750 1.953 -2.238 1.00 0.00 H new ATOM 0 HA ASN A 30 7.115 4.299 -3.411 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.623 2.966 -4.523 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.542 2.260 -2.920 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.311 -0.857 -4.004 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.592 0.216 -2.628 1.00 0.00 H new ATOM 333 N SER A 31 6.072 3.872 -5.770 1.00 0.00 N ATOM 334 CA SER A 31 5.197 4.070 -6.929 1.00 0.00 C ATOM 335 C SER A 31 4.643 2.757 -7.522 1.00 0.00 C ATOM 336 O SER A 31 3.634 2.760 -8.223 1.00 0.00 O ATOM 337 CB SER A 31 5.989 4.826 -7.984 1.00 0.00 C ATOM 338 OG SER A 31 6.597 5.979 -7.399 1.00 0.00 O ATOM 0 H SER A 31 7.011 4.245 -5.911 1.00 0.00 H new ATOM 0 HA SER A 31 4.324 4.632 -6.598 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.754 4.178 -8.412 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.332 5.125 -8.800 1.00 0.00 H new ATOM 0 HG SER A 31 7.108 6.462 -8.082 1.00 0.00 H new ATOM 344 N ARG A 32 5.287 1.655 -7.223 1.00 0.00 N ATOM 345 CA ARG A 32 4.891 0.371 -7.740 1.00 0.00 C ATOM 346 C ARG A 32 3.790 -0.284 -6.907 1.00 0.00 C ATOM 347 O ARG A 32 3.351 -1.399 -7.209 1.00 0.00 O ATOM 348 CB ARG A 32 6.107 -0.528 -7.868 1.00 0.00 C ATOM 349 CG ARG A 32 7.057 -0.096 -8.970 1.00 0.00 C ATOM 350 CD ARG A 32 8.380 -0.847 -8.910 1.00 0.00 C ATOM 351 NE ARG A 32 9.218 -0.354 -7.811 1.00 0.00 N ATOM 352 CZ ARG A 32 10.311 -0.940 -7.330 1.00 0.00 C ATOM 353 NH1 ARG A 32 10.706 -2.136 -7.776 1.00 0.00 N ATOM 354 NH2 ARG A 32 11.012 -0.322 -6.398 1.00 0.00 N ATOM 0 H ARG A 32 6.103 1.625 -6.612 1.00 0.00 H new ATOM 0 HA ARG A 32 4.462 0.527 -8.730 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.643 -0.540 -6.919 1.00 0.00 H new ATOM 0 HB3 ARG A 32 5.777 -1.549 -8.061 1.00 0.00 H new ATOM 0 HG2 ARG A 32 6.588 -0.265 -9.939 1.00 0.00 H new ATOM 0 HG3 ARG A 32 7.244 0.975 -8.888 1.00 0.00 H new ATOM 0 HD2 ARG A 32 8.191 -1.912 -8.778 1.00 0.00 H new ATOM 0 HD3 ARG A 32 8.910 -0.732 -9.855 1.00 0.00 H new ATOM 0 HE ARG A 32 8.935 0.523 -7.374 1.00 0.00 H new ATOM 0 HH11 ARG A 32 10.167 -2.615 -8.497 1.00 0.00 H new ATOM 0 HH12 ARG A 32 11.547 -2.570 -7.395 1.00 0.00 H new ATOM 0 HH21 ARG A 32 10.713 0.592 -6.057 1.00 0.00 H new ATOM 0 HH22 ARG A 32 11.853 -0.758 -6.019 1.00 0.00 H new ATOM 368 N CYS A 33 3.336 0.388 -5.875 1.00 0.00 N ATOM 369 CA CYS A 33 2.234 -0.117 -5.096 1.00 0.00 C ATOM 370 C CYS A 33 0.944 0.564 -5.553 1.00 0.00 C ATOM 371 O CYS A 33 0.848 1.803 -5.530 1.00 0.00 O ATOM 372 CB CYS A 33 2.453 0.105 -3.596 1.00 0.00 C ATOM 373 SG CYS A 33 1.124 -0.553 -2.549 1.00 0.00 S ATOM 0 H CYS A 33 3.712 1.282 -5.558 1.00 0.00 H new ATOM 0 HA CYS A 33 2.161 -1.193 -5.255 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.395 -0.360 -3.304 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.553 1.174 -3.408 1.00 0.00 H new ATOM 378 N PRO A 34 -0.079 -0.227 -5.961 1.00 0.00 N ATOM 379 CA PRO A 34 -1.357 0.313 -6.471 1.00 0.00 C ATOM 380 C PRO A 34 -2.140 1.079 -5.405 1.00 0.00 C ATOM 381 O PRO A 34 -3.076 1.819 -5.701 1.00 0.00 O ATOM 382 CB PRO A 34 -2.130 -0.938 -6.914 1.00 0.00 C ATOM 383 CG PRO A 34 -1.521 -2.057 -6.145 1.00 0.00 C ATOM 384 CD PRO A 34 -0.066 -1.706 -5.990 1.00 0.00 C ATOM 0 HA PRO A 34 -1.197 1.034 -7.272 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.194 -0.842 -6.697 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -2.037 -1.100 -7.988 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.001 -2.170 -5.173 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -1.641 -3.004 -6.672 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.354 -2.123 -5.075 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.531 -2.088 -6.818 1.00 0.00 H new ATOM 392 N CYS A 35 -1.766 0.892 -4.168 1.00 0.00 N ATOM 393 CA CYS A 35 -2.397 1.612 -3.104 1.00 0.00 C ATOM 394 C CYS A 35 -1.828 3.002 -2.998 1.00 0.00 C ATOM 395 O CYS A 35 -2.537 3.974 -3.166 1.00 0.00 O ATOM 396 CB CYS A 35 -2.292 0.870 -1.787 1.00 0.00 C ATOM 397 SG CYS A 35 -3.208 -0.670 -1.758 1.00 0.00 S ATOM 0 H CYS A 35 -1.030 0.249 -3.876 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.458 1.695 -3.338 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.242 0.663 -1.579 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.655 1.514 -0.986 1.00 0.00 H new ATOM 402 N TYR A 36 -0.539 3.072 -2.771 1.00 0.00 N ATOM 403 CA TYR A 36 0.192 4.325 -2.616 1.00 0.00 C ATOM 404 C TYR A 36 -0.067 5.287 -3.771 1.00 0.00 C ATOM 405 O TYR A 36 -0.534 6.416 -3.568 1.00 0.00 O ATOM 406 CB TYR A 36 1.692 4.012 -2.536 1.00 0.00 C ATOM 407 CG TYR A 36 2.607 5.217 -2.490 1.00 0.00 C ATOM 408 CD1 TYR A 36 2.886 5.858 -1.297 1.00 0.00 C ATOM 409 CD2 TYR A 36 3.201 5.700 -3.651 1.00 0.00 C ATOM 410 CE1 TYR A 36 3.729 6.949 -1.260 1.00 0.00 C ATOM 411 CE2 TYR A 36 4.039 6.784 -3.626 1.00 0.00 C ATOM 412 CZ TYR A 36 4.303 7.408 -2.429 1.00 0.00 C ATOM 413 OH TYR A 36 5.146 8.499 -2.395 1.00 0.00 O ATOM 0 H TYR A 36 0.053 2.246 -2.685 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.153 4.811 -1.703 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.872 3.406 -1.648 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.965 3.403 -3.398 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.438 5.500 -0.382 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.998 5.211 -4.592 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.939 7.441 -0.322 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.489 7.146 -4.539 1.00 0.00 H new ATOM 0 HH TYR A 36 5.466 8.693 -3.301 1.00 0.00 H new ATOM 423 N LYS A 37 0.184 4.809 -4.969 1.00 0.00 N ATOM 424 CA LYS A 37 0.151 5.632 -6.158 1.00 0.00 C ATOM 425 C LYS A 37 -1.282 6.045 -6.543 1.00 0.00 C ATOM 426 O LYS A 37 -1.495 7.129 -7.100 1.00 0.00 O ATOM 427 CB LYS A 37 0.816 4.872 -7.301 1.00 0.00 C ATOM 428 CG LYS A 37 1.075 5.701 -8.546 1.00 0.00 C ATOM 429 CD LYS A 37 1.601 4.849 -9.691 1.00 0.00 C ATOM 430 CE LYS A 37 0.601 3.765 -10.083 1.00 0.00 C ATOM 431 NZ LYS A 37 1.058 2.973 -11.236 1.00 0.00 N ATOM 0 H LYS A 37 0.418 3.832 -5.147 1.00 0.00 H new ATOM 0 HA LYS A 37 0.695 6.554 -5.953 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.764 4.466 -6.947 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.187 4.024 -7.570 1.00 0.00 H new ATOM 0 HG2 LYS A 37 0.153 6.194 -8.853 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.795 6.487 -8.317 1.00 0.00 H new ATOM 0 HD2 LYS A 37 1.809 5.483 -10.553 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.545 4.388 -9.400 1.00 0.00 H new ATOM 0 HE2 LYS A 37 0.435 3.103 -9.233 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.358 4.227 -10.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.346 2.250 -11.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 1.192 3.599 -12.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 1.960 2.510 -11.003 1.00 0.00 H new ATOM 445 N SER A 38 -2.251 5.211 -6.236 1.00 0.00 N ATOM 446 CA SER A 38 -3.626 5.500 -6.604 1.00 0.00 C ATOM 447 C SER A 38 -4.462 5.981 -5.398 1.00 0.00 C ATOM 448 O SER A 38 -5.691 6.018 -5.465 1.00 0.00 O ATOM 449 CB SER A 38 -4.259 4.274 -7.266 1.00 0.00 C ATOM 450 OG SER A 38 -3.501 3.858 -8.402 1.00 0.00 O ATOM 0 H SER A 38 -2.118 4.332 -5.736 1.00 0.00 H new ATOM 0 HA SER A 38 -3.616 6.321 -7.321 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.319 3.458 -6.546 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.279 4.507 -7.570 1.00 0.00 H new ATOM 0 HG SER A 38 -3.924 3.072 -8.807 1.00 0.00 H new ATOM 456 N TYR A 39 -3.773 6.353 -4.305 1.00 0.00 N ATOM 457 CA TYR A 39 -4.407 6.925 -3.087 1.00 0.00 C ATOM 458 C TYR A 39 -5.343 5.933 -2.364 1.00 0.00 C ATOM 459 O TYR A 39 -6.333 6.337 -1.737 1.00 0.00 O ATOM 460 CB TYR A 39 -5.170 8.230 -3.408 1.00 0.00 C ATOM 461 CG TYR A 39 -4.314 9.347 -3.965 1.00 0.00 C ATOM 462 CD1 TYR A 39 -3.508 10.110 -3.133 1.00 0.00 C ATOM 463 CD2 TYR A 39 -4.320 9.641 -5.320 1.00 0.00 C ATOM 464 CE1 TYR A 39 -2.732 11.134 -3.635 1.00 0.00 C ATOM 465 CE2 TYR A 39 -3.550 10.664 -5.830 1.00 0.00 C ATOM 466 CZ TYR A 39 -2.758 11.406 -4.985 1.00 0.00 C ATOM 467 OH TYR A 39 -1.991 12.433 -5.495 1.00 0.00 O ATOM 0 H TYR A 39 -2.759 6.269 -4.233 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.585 7.148 -2.406 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -5.960 8.005 -4.125 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -5.656 8.583 -2.498 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -3.488 9.899 -2.074 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -4.938 9.059 -5.987 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -2.109 11.718 -2.974 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -3.568 10.882 -6.888 1.00 0.00 H new ATOM 0 HH TYR A 39 -2.124 12.490 -6.464 1.00 0.00 H new ATOM 477 N ASN A 40 -5.014 4.665 -2.405 1.00 0.00 N ATOM 478 CA ASN A 40 -5.809 3.666 -1.703 1.00 0.00 C ATOM 479 C ASN A 40 -5.133 3.305 -0.412 1.00 0.00 C ATOM 480 O ASN A 40 -3.922 3.537 -0.235 1.00 0.00 O ATOM 481 CB ASN A 40 -6.067 2.382 -2.512 1.00 0.00 C ATOM 482 CG ASN A 40 -6.806 2.607 -3.801 1.00 0.00 C ATOM 483 OD1 ASN A 40 -8.037 2.660 -3.817 1.00 0.00 O ATOM 484 ND2 ASN A 40 -6.093 2.652 -4.897 1.00 0.00 N ATOM 0 H ASN A 40 -4.209 4.294 -2.910 1.00 0.00 H new ATOM 0 HA ASN A 40 -6.783 4.123 -1.530 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.112 1.906 -2.732 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.636 1.686 -1.896 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -6.555 2.734 -5.803 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -5.075 2.606 -4.846 1.00 0.00 H new ATOM 491 N SER A 41 -5.883 2.729 0.463 1.00 0.00 N ATOM 492 CA SER A 41 -5.432 2.377 1.761 1.00 0.00 C ATOM 493 C SER A 41 -5.039 0.909 1.831 1.00 0.00 C ATOM 494 O SER A 41 -5.599 0.069 1.115 1.00 0.00 O ATOM 495 CB SER A 41 -6.578 2.652 2.707 1.00 0.00 C ATOM 496 OG SER A 41 -7.804 2.149 2.158 1.00 0.00 O ATOM 0 H SER A 41 -6.857 2.483 0.287 1.00 0.00 H new ATOM 0 HA SER A 41 -4.547 2.956 2.024 1.00 0.00 H new ATOM 0 HB2 SER A 41 -6.384 2.183 3.672 1.00 0.00 H new ATOM 0 HB3 SER A 41 -6.663 3.724 2.885 1.00 0.00 H new ATOM 0 HG SER A 41 -8.367 1.801 2.880 1.00 0.00 H new ATOM 502 N CYS A 42 -4.082 0.593 2.675 1.00 0.00 N ATOM 503 CA CYS A 42 -3.746 -0.782 2.906 1.00 0.00 C ATOM 504 C CYS A 42 -4.533 -1.326 4.049 1.00 0.00 C ATOM 505 O CYS A 42 -4.032 -1.519 5.155 1.00 0.00 O ATOM 506 CB CYS A 42 -2.254 -1.061 3.048 1.00 0.00 C ATOM 507 SG CYS A 42 -1.371 -1.066 1.485 1.00 0.00 S ATOM 0 H CYS A 42 -3.531 1.267 3.206 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.027 -1.316 1.998 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.813 -0.309 3.702 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.118 -2.027 3.535 1.00 0.00 H new ATOM 512 N ALA A 43 -5.784 -1.461 3.791 1.00 0.00 N ATOM 513 CA ALA A 43 -6.717 -2.045 4.688 1.00 0.00 C ATOM 514 C ALA A 43 -7.457 -3.074 3.896 1.00 0.00 C ATOM 515 O ALA A 43 -8.201 -2.728 2.969 1.00 0.00 O ATOM 516 CB ALA A 43 -7.665 -0.991 5.246 1.00 0.00 C ATOM 0 H ALA A 43 -6.204 -1.155 2.913 1.00 0.00 H new ATOM 0 HA ALA A 43 -6.219 -2.493 5.548 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -8.370 -1.462 5.931 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -7.092 -0.233 5.780 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -8.211 -0.523 4.427 1.00 0.00 H new ATOM 522 N GLY A 44 -7.192 -4.314 4.181 1.00 0.00 N ATOM 523 CA GLY A 44 -7.773 -5.387 3.423 1.00 0.00 C ATOM 524 C GLY A 44 -6.767 -5.965 2.445 1.00 0.00 C ATOM 525 O GLY A 44 -7.102 -6.796 1.598 1.00 0.00 O ATOM 0 H GLY A 44 -6.574 -4.611 4.936 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.120 -6.169 4.099 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.646 -5.024 2.881 1.00 0.00 H new ATOM 529 N CYS A 45 -5.535 -5.525 2.564 1.00 0.00 N ATOM 530 CA CYS A 45 -4.470 -5.985 1.714 1.00 0.00 C ATOM 531 C CYS A 45 -3.733 -7.112 2.403 1.00 0.00 C ATOM 532 O CYS A 45 -3.747 -7.228 3.624 1.00 0.00 O ATOM 533 CB CYS A 45 -3.477 -4.857 1.407 1.00 0.00 C ATOM 534 SG CYS A 45 -4.171 -3.437 0.552 1.00 0.00 S ATOM 0 H CYS A 45 -5.246 -4.835 3.257 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.907 -6.329 0.776 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.037 -4.517 2.345 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.666 -5.263 0.803 1.00 0.00 H new ATOM 539 N HIS A 46 -3.079 -7.931 1.633 1.00 0.00 N ATOM 540 CA HIS A 46 -2.316 -9.047 2.177 1.00 0.00 C ATOM 541 C HIS A 46 -0.843 -8.769 2.044 1.00 0.00 C ATOM 542 O HIS A 46 -0.023 -9.669 1.989 1.00 0.00 O ATOM 543 CB HIS A 46 -2.711 -10.374 1.510 1.00 0.00 C ATOM 544 CG HIS A 46 -3.998 -10.947 2.039 1.00 0.00 C ATOM 545 ND1 HIS A 46 -4.202 -12.289 2.221 1.00 0.00 N ATOM 546 CD2 HIS A 46 -5.147 -10.344 2.430 1.00 0.00 C ATOM 547 CE1 HIS A 46 -5.412 -12.492 2.701 1.00 0.00 C ATOM 548 NE2 HIS A 46 -6.004 -11.326 2.837 1.00 0.00 N ATOM 0 H HIS A 46 -3.051 -7.857 0.616 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.550 -9.150 3.236 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -2.805 -10.218 0.435 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -1.911 -11.099 1.658 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -5.348 -9.283 2.421 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -5.844 -13.452 2.942 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -6.950 -11.179 3.189 1.00 0.00 H new ATOM 557 N CYS A 47 -0.530 -7.503 2.040 1.00 0.00 N ATOM 558 CA CYS A 47 0.819 -7.043 1.939 1.00 0.00 C ATOM 559 C CYS A 47 1.599 -7.292 3.214 1.00 0.00 C ATOM 560 O CYS A 47 1.138 -6.993 4.326 1.00 0.00 O ATOM 561 CB CYS A 47 0.863 -5.574 1.549 1.00 0.00 C ATOM 562 SG CYS A 47 -0.192 -4.494 2.546 1.00 0.00 S ATOM 0 H CYS A 47 -1.219 -6.754 2.108 1.00 0.00 H new ATOM 0 HA CYS A 47 1.301 -7.620 1.150 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.892 -5.223 1.624 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.570 -5.481 0.503 1.00 0.00 H new ATOM 567 N VAL A 48 2.754 -7.847 3.031 1.00 0.00 N ATOM 568 CA VAL A 48 3.672 -8.165 4.099 1.00 0.00 C ATOM 569 C VAL A 48 4.790 -7.137 4.071 1.00 0.00 C ATOM 570 O VAL A 48 5.412 -6.922 3.022 1.00 0.00 O ATOM 571 CB VAL A 48 4.273 -9.595 3.924 1.00 0.00 C ATOM 572 CG1 VAL A 48 5.236 -9.938 5.056 1.00 0.00 C ATOM 573 CG2 VAL A 48 3.164 -10.638 3.843 1.00 0.00 C ATOM 0 H VAL A 48 3.104 -8.103 2.108 1.00 0.00 H new ATOM 0 HA VAL A 48 3.141 -8.144 5.051 1.00 0.00 H new ATOM 0 HB VAL A 48 4.834 -9.603 2.990 1.00 0.00 H new ATOM 0 HG11 VAL A 48 5.636 -10.940 4.902 1.00 0.00 H new ATOM 0 HG12 VAL A 48 6.055 -9.219 5.068 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.707 -9.900 6.008 1.00 0.00 H new ATOM 0 HG21 VAL A 48 3.604 -11.628 3.721 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.574 -10.613 4.759 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.521 -10.419 2.991 1.00 0.00 H new ATOM 583 N GLY A 49 5.033 -6.500 5.196 1.00 0.00 N ATOM 584 CA GLY A 49 6.025 -5.457 5.246 1.00 0.00 C ATOM 585 C GLY A 49 5.491 -4.212 4.591 1.00 0.00 C ATOM 586 O GLY A 49 6.119 -3.624 3.702 1.00 0.00 O ATOM 0 H GLY A 49 4.560 -6.686 6.080 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.293 -5.247 6.281 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.934 -5.783 4.741 1.00 0.00 H new ATOM 590 N CYS A 50 4.326 -3.817 5.016 1.00 0.00 N ATOM 591 CA CYS A 50 3.653 -2.708 4.458 1.00 0.00 C ATOM 592 C CYS A 50 3.975 -1.448 5.202 1.00 0.00 C ATOM 593 O CYS A 50 3.836 -1.382 6.416 1.00 0.00 O ATOM 594 CB CYS A 50 2.142 -2.934 4.500 1.00 0.00 C ATOM 595 SG CYS A 50 1.166 -1.444 4.185 1.00 0.00 S ATOM 0 H CYS A 50 3.818 -4.273 5.774 1.00 0.00 H new ATOM 0 HA CYS A 50 3.987 -2.604 3.426 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.878 -3.692 3.762 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.872 -3.333 5.478 1.00 0.00 H new ATOM 600 N LYS A 51 4.458 -0.484 4.498 1.00 0.00 N ATOM 601 CA LYS A 51 4.547 0.833 5.023 1.00 0.00 C ATOM 602 C LYS A 51 3.775 1.689 4.083 1.00 0.00 C ATOM 603 O LYS A 51 4.266 2.060 3.031 1.00 0.00 O ATOM 604 CB LYS A 51 5.997 1.320 5.108 1.00 0.00 C ATOM 605 CG LYS A 51 6.867 0.556 6.088 1.00 0.00 C ATOM 606 CD LYS A 51 6.392 0.737 7.517 1.00 0.00 C ATOM 607 CE LYS A 51 7.298 0.005 8.479 1.00 0.00 C ATOM 608 NZ LYS A 51 6.920 0.232 9.886 1.00 0.00 N ATOM 0 H LYS A 51 4.802 -0.586 3.543 1.00 0.00 H new ATOM 0 HA LYS A 51 4.155 0.869 6.039 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.446 1.255 4.117 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.996 2.373 5.389 1.00 0.00 H new ATOM 0 HG2 LYS A 51 6.859 -0.504 5.833 1.00 0.00 H new ATOM 0 HG3 LYS A 51 7.899 0.897 6.001 1.00 0.00 H new ATOM 0 HD2 LYS A 51 6.370 1.798 7.766 1.00 0.00 H new ATOM 0 HD3 LYS A 51 5.372 0.365 7.616 1.00 0.00 H new ATOM 0 HE2 LYS A 51 7.265 -1.063 8.264 1.00 0.00 H new ATOM 0 HE3 LYS A 51 8.327 0.330 8.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 7.569 -0.290 10.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 6.976 1.248 10.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 5.948 -0.102 10.042 1.00 0.00 H new ATOM 622 N ASN A 52 2.542 1.890 4.392 1.00 0.00 N ATOM 623 CA ASN A 52 1.717 2.719 3.584 1.00 0.00 C ATOM 624 C ASN A 52 1.389 3.971 4.362 1.00 0.00 C ATOM 625 O ASN A 52 0.796 3.886 5.437 1.00 0.00 O ATOM 626 CB ASN A 52 0.417 2.015 3.183 1.00 0.00 C ATOM 627 CG ASN A 52 -0.286 2.706 2.014 1.00 0.00 C ATOM 628 OD1 ASN A 52 -0.071 3.872 1.731 1.00 0.00 O ATOM 629 ND2 ASN A 52 -1.152 2.006 1.354 1.00 0.00 N ATOM 0 H ASN A 52 2.079 1.488 5.207 1.00 0.00 H new ATOM 0 HA ASN A 52 2.258 2.957 2.668 1.00 0.00 H new ATOM 0 HB2 ASN A 52 0.636 0.982 2.912 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -0.255 1.984 4.040 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.668 2.429 0.582 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -1.318 1.032 1.605 1.00 0.00 H new ATOM 636 N PRO A 53 1.790 5.138 3.866 1.00 0.00 N ATOM 637 CA PRO A 53 1.431 6.409 4.488 1.00 0.00 C ATOM 638 C PRO A 53 -0.058 6.724 4.283 1.00 0.00 C ATOM 639 O PRO A 53 -0.624 7.609 4.935 1.00 0.00 O ATOM 640 CB PRO A 53 2.310 7.434 3.761 1.00 0.00 C ATOM 641 CG PRO A 53 2.675 6.792 2.467 1.00 0.00 C ATOM 642 CD PRO A 53 2.675 5.310 2.702 1.00 0.00 C ATOM 0 HA PRO A 53 1.588 6.406 5.567 1.00 0.00 H new ATOM 0 HB2 PRO A 53 1.772 8.368 3.599 1.00 0.00 H new ATOM 0 HB3 PRO A 53 3.198 7.675 4.345 1.00 0.00 H new ATOM 0 HG2 PRO A 53 1.961 7.060 1.688 1.00 0.00 H new ATOM 0 HG3 PRO A 53 3.655 7.130 2.131 1.00 0.00 H new ATOM 0 HD2 PRO A 53 2.303 4.767 1.833 1.00 0.00 H new ATOM 0 HD3 PRO A 53 3.679 4.937 2.905 1.00 0.00 H new ATOM 650 N HIS A 54 -0.684 5.979 3.385 1.00 0.00 N ATOM 651 CA HIS A 54 -2.079 6.140 3.079 1.00 0.00 C ATOM 652 C HIS A 54 -2.891 5.148 3.875 1.00 0.00 C ATOM 653 O HIS A 54 -2.979 3.953 3.537 1.00 0.00 O ATOM 654 CB HIS A 54 -2.388 5.956 1.577 1.00 0.00 C ATOM 655 CG HIS A 54 -1.674 6.893 0.655 1.00 0.00 C ATOM 656 ND1 HIS A 54 -2.247 8.022 0.135 1.00 0.00 N ATOM 657 CD2 HIS A 54 -0.429 6.839 0.136 1.00 0.00 C ATOM 658 CE1 HIS A 54 -1.394 8.618 -0.662 1.00 0.00 C ATOM 659 NE2 HIS A 54 -0.286 7.924 -0.681 1.00 0.00 N ATOM 0 H HIS A 54 -0.226 5.242 2.849 1.00 0.00 H new ATOM 0 HA HIS A 54 -2.346 7.162 3.346 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -2.137 4.934 1.294 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -3.461 6.074 1.427 1.00 0.00 H new ATOM 0 HD2 HIS A 54 0.314 6.080 0.330 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -1.576 9.530 -1.211 1.00 0.00 H new ATOM 0 HE2 HIS A 54 0.549 8.155 -1.219 1.00 0.00 H new ATOM 668 N LYS A 55 -3.426 5.621 4.945 1.00 0.00 N ATOM 669 CA LYS A 55 -4.315 4.851 5.763 1.00 0.00 C ATOM 670 C LYS A 55 -5.718 5.113 5.293 1.00 0.00 C ATOM 671 O LYS A 55 -5.935 6.008 4.450 1.00 0.00 O ATOM 672 CB LYS A 55 -4.147 5.108 7.294 1.00 0.00 C ATOM 673 CG LYS A 55 -3.972 6.567 7.721 1.00 0.00 C ATOM 674 CD LYS A 55 -2.542 7.033 7.493 1.00 0.00 C ATOM 675 CE LYS A 55 -2.355 8.489 7.807 1.00 0.00 C ATOM 676 NZ LYS A 55 -0.974 8.911 7.517 1.00 0.00 N ATOM 0 H LYS A 55 -3.260 6.567 5.288 1.00 0.00 H new ATOM 0 HA LYS A 55 -4.068 3.796 5.647 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -5.020 4.704 7.807 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -3.282 4.543 7.643 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -4.659 7.199 7.158 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -4.230 6.675 8.774 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.867 6.442 8.112 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -2.265 6.850 6.455 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -3.054 9.085 7.220 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -2.584 8.672 8.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -0.929 9.949 7.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -0.341 8.566 8.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -0.675 8.516 6.602 1.00 0.00 H new ATOM 690 N GLU A 56 -6.666 4.381 5.805 1.00 0.00 N ATOM 691 CA GLU A 56 -7.993 4.465 5.289 1.00 0.00 C ATOM 692 C GLU A 56 -8.728 5.676 5.796 1.00 0.00 C ATOM 693 O GLU A 56 -9.195 5.724 6.937 1.00 0.00 O ATOM 694 CB GLU A 56 -8.750 3.172 5.514 1.00 0.00 C ATOM 695 CG GLU A 56 -10.051 3.095 4.753 1.00 0.00 C ATOM 696 CD GLU A 56 -10.492 1.684 4.585 1.00 0.00 C ATOM 697 OE1 GLU A 56 -9.914 0.985 3.743 1.00 0.00 O ATOM 698 OE2 GLU A 56 -11.434 1.242 5.276 1.00 0.00 O ATOM 0 H GLU A 56 -6.541 3.724 6.575 1.00 0.00 H new ATOM 0 HA GLU A 56 -7.919 4.602 4.210 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -8.117 2.334 5.221 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -8.954 3.060 6.579 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -10.819 3.659 5.283 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -9.931 3.561 3.775 1.00 0.00 H new ATOM 705 N ASP A 57 -8.757 6.677 4.961 1.00 0.00 N ATOM 706 CA ASP A 57 -9.471 7.890 5.238 1.00 0.00 C ATOM 707 C ASP A 57 -10.861 7.722 4.730 1.00 0.00 C ATOM 708 O ASP A 57 -11.083 7.559 3.526 1.00 0.00 O ATOM 709 CB ASP A 57 -8.832 9.075 4.548 1.00 0.00 C ATOM 710 CG ASP A 57 -9.501 10.384 4.910 1.00 0.00 C ATOM 711 OD1 ASP A 57 -9.201 10.941 5.988 1.00 0.00 O ATOM 712 OD2 ASP A 57 -10.321 10.895 4.118 1.00 0.00 O ATOM 0 H ASP A 57 -8.280 6.673 4.059 1.00 0.00 H new ATOM 0 HA ASP A 57 -9.457 8.080 6.311 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -7.777 9.123 4.817 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -8.880 8.932 3.468 1.00 0.00 H new ATOM 717 N TYR A 58 -11.770 7.733 5.608 1.00 0.00 N ATOM 718 CA TYR A 58 -13.144 7.522 5.280 1.00 0.00 C ATOM 719 C TYR A 58 -13.974 8.350 6.225 1.00 0.00 C ATOM 720 O TYR A 58 -13.789 8.268 7.448 1.00 0.00 O ATOM 721 CB TYR A 58 -13.463 6.031 5.439 1.00 0.00 C ATOM 722 CG TYR A 58 -14.819 5.590 4.938 1.00 0.00 C ATOM 723 CD1 TYR A 58 -15.001 5.266 3.607 1.00 0.00 C ATOM 724 CD2 TYR A 58 -15.904 5.463 5.799 1.00 0.00 C ATOM 725 CE1 TYR A 58 -16.218 4.825 3.142 1.00 0.00 C ATOM 726 CE2 TYR A 58 -17.131 5.028 5.338 1.00 0.00 C ATOM 727 CZ TYR A 58 -17.281 4.710 4.008 1.00 0.00 C ATOM 728 OH TYR A 58 -18.497 4.248 3.539 1.00 0.00 O ATOM 0 H TYR A 58 -11.597 7.890 6.601 1.00 0.00 H new ATOM 0 HA TYR A 58 -13.361 7.816 4.253 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -12.699 5.458 4.914 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -13.386 5.773 6.495 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -14.173 5.361 2.920 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -15.785 5.708 6.844 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -16.339 4.570 2.100 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -17.966 4.938 6.016 1.00 0.00 H new ATOM 0 HH TYR A 58 -18.504 4.280 2.560 1.00 0.00 H new ATOM 738 N VAL A 59 -14.836 9.166 5.683 1.00 0.00 N ATOM 739 CA VAL A 59 -15.676 9.993 6.495 1.00 0.00 C ATOM 740 C VAL A 59 -16.919 9.228 6.917 1.00 0.00 C ATOM 741 O VAL A 59 -16.986 8.809 8.077 1.00 0.00 O ATOM 742 CB VAL A 59 -16.010 11.388 5.858 1.00 0.00 C ATOM 743 CG1 VAL A 59 -14.769 12.261 5.825 1.00 0.00 C ATOM 744 CG2 VAL A 59 -16.565 11.256 4.449 1.00 0.00 C ATOM 745 OXT VAL A 59 -17.794 8.964 6.070 1.00 0.00 O ATOM 0 H VAL A 59 -14.973 9.274 4.678 1.00 0.00 H new ATOM 0 HA VAL A 59 -15.105 10.241 7.390 1.00 0.00 H new ATOM 0 HB VAL A 59 -16.775 11.849 6.482 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -15.014 13.226 5.381 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -14.403 12.412 6.841 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -13.997 11.773 5.230 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -16.781 12.247 4.049 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -15.831 10.760 3.814 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -17.481 10.666 4.473 1.00 0.00 H new TER 755 VAL A 59 HETATM 756 ZN ZN A 101 1.249 -2.571 -1.438 1.00 0.00 ZN HETATM 757 ZN ZN A 102 -2.407 -2.173 -0.235 1.00 0.00 ZN HETATM 758 ZN ZN A 103 0.426 -2.309 2.212 1.00 0.00 ZN