USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=21 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 38 SER OG : rot -94:sc= 0.716 USER MOD Set 1.2: A 40 ASN :FLIP amide:sc= 0.564 F(o=0.51,f=1.3) USER MOD Set 2.1: A 37 LYS NZ :NH3+ 162:sc= 1.2 (180deg=0) USER MOD Set 2.2: A 39 TYR OH : rot 15:sc= 1.01 USER MOD Set 3.1: A 11 LYS NZ :NH3+ 176:sc= 1.19 (180deg=1.11) USER MOD Set 3.2: A 41 SER OG : rot 161:sc= 0.943 USER MOD Single : A 8 SER OG : rot 33:sc= 0.17 USER MOD Single : A 13 LYS NZ :NH3+ 143:sc= 1.21 (180deg=0.459) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.0149 K(o=-0.015,f=-0.85) USER MOD Single : A 24 THR OG1 : rot -56:sc= 1.25 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 168:sc= 1.51 USER MOD Single : A 30 ASN : amide:sc= 0.491 K(o=0.49,f=-6!) USER MOD Single : A 31 SER OG : rot 180:sc= 0.0869 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 HIS :FLIP no HD1:sc= 0 F(o=-1.6!,f=0) USER MOD Single : A 51 LYS NZ :NH3+ -166:sc= -0.0458 (180deg=-0.271) USER MOD Single : A 52 ASN : amide:sc= 0.879 K(o=0.88,f=-5.1!) USER MOD Single : A 54 HIS :FLIP no HE2:sc= -0.726 F(o=-2.5!,f=-0.73) USER MOD Single : A 55 LYS NZ :NH3+ 168:sc=-0.00749 (180deg=-0.165) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 8 -19.606 -0.040 1.496 1.00 0.00 N ATOM 2 CA SER A 8 -18.453 0.735 1.138 1.00 0.00 C ATOM 3 C SER A 8 -17.837 0.191 -0.147 1.00 0.00 C ATOM 4 O SER A 8 -17.819 -1.031 -0.361 1.00 0.00 O ATOM 5 CB SER A 8 -17.464 0.677 2.287 1.00 0.00 C ATOM 6 OG SER A 8 -18.086 1.124 3.497 1.00 0.00 O ATOM 0 HA SER A 8 -18.733 1.773 0.956 1.00 0.00 H new ATOM 0 HB2 SER A 8 -17.100 -0.343 2.412 1.00 0.00 H new ATOM 0 HB3 SER A 8 -16.598 1.300 2.063 1.00 0.00 H new ATOM 0 HG SER A 8 -19.034 0.875 3.489 1.00 0.00 H new ATOM 14 N PRO A 9 -17.368 1.081 -1.041 1.00 0.00 N ATOM 15 CA PRO A 9 -16.727 0.679 -2.288 1.00 0.00 C ATOM 16 C PRO A 9 -15.355 0.047 -2.025 1.00 0.00 C ATOM 17 O PRO A 9 -14.621 0.497 -1.140 1.00 0.00 O ATOM 18 CB PRO A 9 -16.574 2.002 -3.053 1.00 0.00 C ATOM 19 CG PRO A 9 -16.537 3.053 -2.002 1.00 0.00 C ATOM 20 CD PRO A 9 -17.425 2.558 -0.900 1.00 0.00 C ATOM 0 HA PRO A 9 -17.301 -0.070 -2.834 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -15.662 2.009 -3.650 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -17.406 2.159 -3.739 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -15.520 3.212 -1.643 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -16.891 4.008 -2.391 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -17.068 2.881 0.078 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -18.443 2.932 -1.007 1.00 0.00 H new ATOM 28 N PRO A 10 -15.004 -1.017 -2.759 1.00 0.00 N ATOM 29 CA PRO A 10 -13.723 -1.692 -2.583 1.00 0.00 C ATOM 30 C PRO A 10 -12.555 -0.837 -3.091 1.00 0.00 C ATOM 31 O PRO A 10 -12.732 0.052 -3.953 1.00 0.00 O ATOM 32 CB PRO A 10 -13.866 -2.965 -3.414 1.00 0.00 C ATOM 33 CG PRO A 10 -14.886 -2.633 -4.449 1.00 0.00 C ATOM 34 CD PRO A 10 -15.822 -1.644 -3.817 1.00 0.00 C ATOM 0 HA PRO A 10 -13.501 -1.888 -1.534 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -12.917 -3.248 -3.870 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -14.187 -3.805 -2.798 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -14.416 -2.210 -5.337 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -15.422 -3.527 -4.767 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -16.175 -0.908 -4.540 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -16.704 -2.134 -3.404 1.00 0.00 H new ATOM 42 N LYS A 11 -11.386 -1.091 -2.569 1.00 0.00 N ATOM 43 CA LYS A 11 -10.218 -0.342 -2.932 1.00 0.00 C ATOM 44 C LYS A 11 -9.118 -1.297 -3.409 1.00 0.00 C ATOM 45 O LYS A 11 -9.292 -2.525 -3.309 1.00 0.00 O ATOM 46 CB LYS A 11 -9.785 0.540 -1.739 1.00 0.00 C ATOM 47 CG LYS A 11 -9.445 -0.204 -0.455 1.00 0.00 C ATOM 48 CD LYS A 11 -9.136 0.767 0.682 1.00 0.00 C ATOM 49 CE LYS A 11 -10.360 1.609 1.038 1.00 0.00 C ATOM 50 NZ LYS A 11 -10.090 2.584 2.105 1.00 0.00 N ATOM 0 H LYS A 11 -11.218 -1.824 -1.880 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.432 0.328 -3.765 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.915 1.124 -2.040 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.586 1.248 -1.525 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.279 -0.846 -0.172 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.587 -0.854 -0.625 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.807 0.211 1.559 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.314 1.421 0.392 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.704 2.137 0.148 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.170 0.950 1.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.933 3.173 2.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.854 2.080 2.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.291 3.190 1.828 1.00 0.00 H new ATOM 64 N PRO A 12 -8.023 -0.775 -4.017 1.00 0.00 N ATOM 65 CA PRO A 12 -6.907 -1.603 -4.486 1.00 0.00 C ATOM 66 C PRO A 12 -6.296 -2.476 -3.389 1.00 0.00 C ATOM 67 O PRO A 12 -6.300 -2.125 -2.209 1.00 0.00 O ATOM 68 CB PRO A 12 -5.876 -0.586 -4.974 1.00 0.00 C ATOM 69 CG PRO A 12 -6.670 0.616 -5.318 1.00 0.00 C ATOM 70 CD PRO A 12 -7.799 0.653 -4.336 1.00 0.00 C ATOM 0 HA PRO A 12 -7.241 -2.305 -5.250 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.139 -0.367 -4.201 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.329 -0.960 -5.839 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.063 1.519 -5.250 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.043 0.559 -6.341 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.539 1.227 -3.447 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.689 1.114 -4.764 1.00 0.00 H new ATOM 78 N LYS A 13 -5.764 -3.592 -3.800 1.00 0.00 N ATOM 79 CA LYS A 13 -5.139 -4.530 -2.909 1.00 0.00 C ATOM 80 C LYS A 13 -3.813 -4.934 -3.488 1.00 0.00 C ATOM 81 O LYS A 13 -3.631 -4.924 -4.710 1.00 0.00 O ATOM 82 CB LYS A 13 -6.021 -5.781 -2.610 1.00 0.00 C ATOM 83 CG LYS A 13 -6.499 -6.591 -3.832 1.00 0.00 C ATOM 84 CD LYS A 13 -7.609 -5.887 -4.619 1.00 0.00 C ATOM 85 CE LYS A 13 -8.894 -5.796 -3.814 1.00 0.00 C ATOM 86 NZ LYS A 13 -9.919 -4.978 -4.484 1.00 0.00 N ATOM 0 H LYS A 13 -5.752 -3.881 -4.778 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.000 -4.036 -1.947 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.458 -6.448 -1.957 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.899 -5.455 -2.052 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.652 -6.774 -4.493 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.859 -7.564 -3.498 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.280 -4.885 -4.895 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.797 -6.428 -5.546 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.286 -6.799 -3.646 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.677 -5.370 -2.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.858 -5.395 -4.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.897 -4.012 -4.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.727 -4.949 -5.506 1.00 0.00 H new ATOM 100 N CYS A 14 -2.895 -5.268 -2.636 1.00 0.00 N ATOM 101 CA CYS A 14 -1.569 -5.613 -3.045 1.00 0.00 C ATOM 102 C CYS A 14 -1.033 -6.705 -2.143 1.00 0.00 C ATOM 103 O CYS A 14 -1.622 -6.992 -1.090 1.00 0.00 O ATOM 104 CB CYS A 14 -0.686 -4.369 -2.995 1.00 0.00 C ATOM 105 SG CYS A 14 -0.663 -3.574 -1.387 1.00 0.00 S ATOM 0 H CYS A 14 -3.046 -5.309 -1.628 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.575 -5.988 -4.068 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.332 -4.644 -3.270 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.036 -3.654 -3.740 1.00 0.00 H new ATOM 110 N ARG A 15 0.063 -7.303 -2.544 1.00 0.00 N ATOM 111 CA ARG A 15 0.675 -8.426 -1.833 1.00 0.00 C ATOM 112 C ARG A 15 2.128 -8.092 -1.531 1.00 0.00 C ATOM 113 O ARG A 15 2.972 -8.981 -1.342 1.00 0.00 O ATOM 114 CB ARG A 15 0.585 -9.681 -2.712 1.00 0.00 C ATOM 115 CG ARG A 15 -0.841 -10.052 -3.068 1.00 0.00 C ATOM 116 CD ARG A 15 -0.914 -11.168 -4.078 1.00 0.00 C ATOM 117 NE ARG A 15 -2.304 -11.427 -4.454 1.00 0.00 N ATOM 118 CZ ARG A 15 -2.827 -11.219 -5.666 1.00 0.00 C ATOM 119 NH1 ARG A 15 -2.058 -10.803 -6.667 1.00 0.00 N ATOM 120 NH2 ARG A 15 -4.121 -11.427 -5.869 1.00 0.00 N ATOM 0 H ARG A 15 0.571 -7.027 -3.385 1.00 0.00 H new ATOM 0 HA ARG A 15 0.153 -8.611 -0.894 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.152 -9.518 -3.628 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.053 -10.517 -2.192 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.372 -10.350 -2.164 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.353 -9.175 -3.464 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.335 -10.904 -4.963 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.469 -12.072 -3.663 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.924 -11.796 -3.733 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.063 -10.641 -6.512 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.463 -10.646 -7.590 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.713 -11.745 -5.102 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.524 -11.269 -6.793 1.00 0.00 H new ATOM 134 N CYS A 16 2.392 -6.800 -1.467 1.00 0.00 N ATOM 135 CA CYS A 16 3.716 -6.259 -1.200 1.00 0.00 C ATOM 136 C CYS A 16 4.247 -6.792 0.126 1.00 0.00 C ATOM 137 O CYS A 16 3.759 -6.430 1.186 1.00 0.00 O ATOM 138 CB CYS A 16 3.643 -4.733 -1.134 1.00 0.00 C ATOM 139 SG CYS A 16 2.886 -3.956 -2.573 1.00 0.00 S ATOM 0 H CYS A 16 1.680 -6.082 -1.601 1.00 0.00 H new ATOM 0 HA CYS A 16 4.387 -6.563 -2.003 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.081 -4.447 -0.245 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.652 -4.339 -1.013 1.00 0.00 H new ATOM 144 N GLY A 17 5.203 -7.666 0.065 1.00 0.00 N ATOM 145 CA GLY A 17 5.747 -8.210 1.273 1.00 0.00 C ATOM 146 C GLY A 17 5.824 -9.707 1.246 1.00 0.00 C ATOM 147 O GLY A 17 6.688 -10.292 1.898 1.00 0.00 O ATOM 0 H GLY A 17 5.620 -8.016 -0.798 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.744 -7.801 1.435 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.133 -7.896 2.117 1.00 0.00 H new ATOM 151 N ILE A 18 4.916 -10.350 0.502 1.00 0.00 N ATOM 152 CA ILE A 18 4.959 -11.808 0.332 1.00 0.00 C ATOM 153 C ILE A 18 6.265 -12.132 -0.374 1.00 0.00 C ATOM 154 O ILE A 18 6.994 -13.062 -0.016 1.00 0.00 O ATOM 155 CB ILE A 18 3.757 -12.295 -0.511 1.00 0.00 C ATOM 156 CG1 ILE A 18 2.448 -11.794 0.120 1.00 0.00 C ATOM 157 CG2 ILE A 18 3.752 -13.817 -0.640 1.00 0.00 C ATOM 158 CD1 ILE A 18 2.167 -12.317 1.516 1.00 0.00 C ATOM 0 H ILE A 18 4.149 -9.889 0.012 1.00 0.00 H new ATOM 0 HA ILE A 18 4.902 -12.310 1.298 1.00 0.00 H new ATOM 0 HB ILE A 18 3.847 -11.884 -1.517 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.473 -10.705 0.155 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.619 -12.073 -0.530 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.895 -14.129 -1.238 1.00 0.00 H new ATOM 0 HG22 ILE A 18 4.672 -14.144 -1.125 1.00 0.00 H new ATOM 0 HG23 ILE A 18 3.685 -14.266 0.351 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.223 -11.907 1.875 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.105 -13.405 1.491 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.972 -12.015 2.186 1.00 0.00 H new ATOM 170 N SER A 19 6.548 -11.331 -1.350 1.00 0.00 N ATOM 171 CA SER A 19 7.796 -11.316 -1.996 1.00 0.00 C ATOM 172 C SER A 19 8.269 -9.875 -1.881 1.00 0.00 C ATOM 173 O SER A 19 7.930 -9.020 -2.702 1.00 0.00 O ATOM 174 CB SER A 19 7.664 -11.769 -3.456 1.00 0.00 C ATOM 175 OG SER A 19 8.923 -11.867 -4.086 1.00 0.00 O ATOM 0 H SER A 19 5.886 -10.651 -1.723 1.00 0.00 H new ATOM 0 HA SER A 19 8.510 -12.007 -1.548 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.162 -12.736 -3.493 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.038 -11.063 -4.001 1.00 0.00 H new ATOM 0 HG SER A 19 8.803 -12.159 -5.014 1.00 0.00 H new ATOM 181 N GLY A 20 8.916 -9.581 -0.784 1.00 0.00 N ATOM 182 CA GLY A 20 9.301 -8.233 -0.522 1.00 0.00 C ATOM 183 C GLY A 20 10.622 -8.140 0.152 1.00 0.00 C ATOM 184 O GLY A 20 10.798 -7.349 1.067 1.00 0.00 O ATOM 0 H GLY A 20 9.183 -10.256 -0.067 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.336 -7.679 -1.460 1.00 0.00 H new ATOM 0 HA3 GLY A 20 8.544 -7.757 0.101 1.00 0.00 H new ATOM 188 N SER A 21 11.547 -8.976 -0.254 1.00 0.00 N ATOM 189 CA SER A 21 12.889 -8.858 0.241 1.00 0.00 C ATOM 190 C SER A 21 13.552 -7.749 -0.557 1.00 0.00 C ATOM 191 O SER A 21 14.371 -6.993 -0.052 1.00 0.00 O ATOM 192 CB SER A 21 13.606 -10.188 0.124 1.00 0.00 C ATOM 193 OG SER A 21 12.832 -11.199 0.765 1.00 0.00 O ATOM 0 H SER A 21 11.394 -9.735 -0.918 1.00 0.00 H new ATOM 0 HA SER A 21 12.917 -8.601 1.300 1.00 0.00 H new ATOM 0 HB2 SER A 21 13.758 -10.441 -0.925 1.00 0.00 H new ATOM 0 HB3 SER A 21 14.593 -10.124 0.583 1.00 0.00 H new ATOM 0 HG SER A 21 13.293 -12.061 0.689 1.00 0.00 H new ATOM 199 N SER A 22 13.153 -7.650 -1.805 1.00 0.00 N ATOM 200 CA SER A 22 13.471 -6.522 -2.604 1.00 0.00 C ATOM 201 C SER A 22 12.358 -5.512 -2.310 1.00 0.00 C ATOM 202 O SER A 22 11.186 -5.781 -2.630 1.00 0.00 O ATOM 203 CB SER A 22 13.475 -6.927 -4.079 1.00 0.00 C ATOM 204 OG SER A 22 14.340 -8.045 -4.296 1.00 0.00 O ATOM 0 H SER A 22 12.598 -8.360 -2.282 1.00 0.00 H new ATOM 0 HA SER A 22 14.455 -6.106 -2.387 1.00 0.00 H new ATOM 0 HB2 SER A 22 12.462 -7.178 -4.395 1.00 0.00 H new ATOM 0 HB3 SER A 22 13.800 -6.086 -4.691 1.00 0.00 H new ATOM 0 HG SER A 22 14.327 -8.289 -5.245 1.00 0.00 H new ATOM 210 N ASN A 23 12.717 -4.414 -1.632 1.00 0.00 N ATOM 211 CA ASN A 23 11.762 -3.393 -1.141 1.00 0.00 C ATOM 212 C ASN A 23 10.998 -3.915 0.056 1.00 0.00 C ATOM 213 O ASN A 23 9.924 -4.471 -0.087 1.00 0.00 O ATOM 214 CB ASN A 23 10.764 -2.868 -2.210 1.00 0.00 C ATOM 215 CG ASN A 23 11.408 -2.078 -3.314 1.00 0.00 C ATOM 216 OD1 ASN A 23 12.423 -1.416 -3.114 1.00 0.00 O ATOM 217 ND2 ASN A 23 10.857 -2.155 -4.487 1.00 0.00 N ATOM 0 H ASN A 23 13.688 -4.201 -1.403 1.00 0.00 H new ATOM 0 HA ASN A 23 12.379 -2.539 -0.861 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.235 -3.716 -2.645 1.00 0.00 H new ATOM 0 HB3 ASN A 23 10.017 -2.244 -1.719 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.267 -1.657 -5.277 1.00 0.00 H new ATOM 0 HD22 ASN A 23 10.014 -2.714 -4.619 1.00 0.00 H new ATOM 224 N THR A 24 11.584 -3.796 1.221 1.00 0.00 N ATOM 225 CA THR A 24 10.946 -4.265 2.441 1.00 0.00 C ATOM 226 C THR A 24 10.415 -3.072 3.262 1.00 0.00 C ATOM 227 O THR A 24 9.554 -3.223 4.143 1.00 0.00 O ATOM 228 CB THR A 24 11.958 -5.072 3.277 1.00 0.00 C ATOM 229 OG1 THR A 24 12.666 -5.962 2.404 1.00 0.00 O ATOM 230 CG2 THR A 24 11.248 -5.906 4.322 1.00 0.00 C ATOM 0 H THR A 24 12.504 -3.378 1.358 1.00 0.00 H new ATOM 0 HA THR A 24 10.105 -4.906 2.177 1.00 0.00 H new ATOM 0 HB THR A 24 12.636 -4.377 3.772 1.00 0.00 H new ATOM 0 HG1 THR A 24 12.026 -6.529 1.926 1.00 0.00 H new ATOM 0 HG21 THR A 24 11.982 -6.467 4.900 1.00 0.00 H new ATOM 0 HG22 THR A 24 10.685 -5.252 4.988 1.00 0.00 H new ATOM 0 HG23 THR A 24 10.565 -6.600 3.831 1.00 0.00 H new ATOM 238 N LEU A 25 10.941 -1.894 2.976 1.00 0.00 N ATOM 239 CA LEU A 25 10.508 -0.684 3.643 1.00 0.00 C ATOM 240 C LEU A 25 9.673 0.144 2.690 1.00 0.00 C ATOM 241 O LEU A 25 8.681 0.754 3.072 1.00 0.00 O ATOM 242 CB LEU A 25 11.694 0.164 4.174 1.00 0.00 C ATOM 243 CG LEU A 25 12.565 -0.432 5.311 1.00 0.00 C ATOM 244 CD1 LEU A 25 13.439 -1.587 4.834 1.00 0.00 C ATOM 245 CD2 LEU A 25 13.412 0.652 5.954 1.00 0.00 C ATOM 0 H LEU A 25 11.674 -1.752 2.281 1.00 0.00 H new ATOM 0 HA LEU A 25 9.916 -0.982 4.508 1.00 0.00 H new ATOM 0 HB2 LEU A 25 12.350 0.385 3.332 1.00 0.00 H new ATOM 0 HB3 LEU A 25 11.294 1.115 4.524 1.00 0.00 H new ATOM 0 HG LEU A 25 11.883 -0.840 6.057 1.00 0.00 H new ATOM 0 HD11 LEU A 25 14.028 -1.967 5.669 1.00 0.00 H new ATOM 0 HD12 LEU A 25 12.807 -2.384 4.443 1.00 0.00 H new ATOM 0 HD13 LEU A 25 14.108 -1.237 4.048 1.00 0.00 H new ATOM 0 HD21 LEU A 25 14.017 0.217 6.750 1.00 0.00 H new ATOM 0 HD22 LEU A 25 14.065 1.097 5.203 1.00 0.00 H new ATOM 0 HD23 LEU A 25 12.763 1.422 6.371 1.00 0.00 H new ATOM 257 N THR A 26 10.065 0.146 1.446 1.00 0.00 N ATOM 258 CA THR A 26 9.358 0.882 0.430 1.00 0.00 C ATOM 259 C THR A 26 8.408 -0.086 -0.321 1.00 0.00 C ATOM 260 O THR A 26 8.067 0.123 -1.483 1.00 0.00 O ATOM 261 CB THR A 26 10.383 1.514 -0.542 1.00 0.00 C ATOM 262 OG1 THR A 26 11.476 2.035 0.236 1.00 0.00 O ATOM 263 CG2 THR A 26 9.768 2.686 -1.307 1.00 0.00 C ATOM 0 H THR A 26 10.882 -0.361 1.106 1.00 0.00 H new ATOM 0 HA THR A 26 8.765 1.680 0.877 1.00 0.00 H new ATOM 0 HB THR A 26 10.706 0.751 -1.250 1.00 0.00 H new ATOM 0 HG1 THR A 26 12.139 2.439 -0.361 1.00 0.00 H new ATOM 0 HG21 THR A 26 10.511 3.110 -1.982 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.912 2.335 -1.884 1.00 0.00 H new ATOM 0 HG23 THR A 26 9.441 3.450 -0.601 1.00 0.00 H new ATOM 271 N THR A 27 7.947 -1.109 0.397 1.00 0.00 N ATOM 272 CA THR A 27 7.072 -2.153 -0.114 1.00 0.00 C ATOM 273 C THR A 27 5.803 -1.545 -0.710 1.00 0.00 C ATOM 274 O THR A 27 5.540 -1.641 -1.895 1.00 0.00 O ATOM 275 CB THR A 27 6.649 -3.002 1.089 1.00 0.00 C ATOM 276 OG1 THR A 27 7.318 -2.473 2.257 1.00 0.00 O ATOM 277 CG2 THR A 27 6.989 -4.468 0.907 1.00 0.00 C ATOM 0 H THR A 27 8.182 -1.234 1.382 1.00 0.00 H new ATOM 0 HA THR A 27 7.591 -2.729 -0.880 1.00 0.00 H new ATOM 0 HB THR A 27 5.566 -2.949 1.199 1.00 0.00 H new ATOM 0 HG1 THR A 27 6.924 -2.864 3.065 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.669 -5.027 1.786 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.477 -4.854 0.025 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.066 -4.579 0.778 1.00 0.00 H new ATOM 285 N CYS A 28 5.021 -0.953 0.146 1.00 0.00 N ATOM 286 CA CYS A 28 3.824 -0.276 -0.250 1.00 0.00 C ATOM 287 C CYS A 28 4.035 1.193 -0.567 1.00 0.00 C ATOM 288 O CYS A 28 3.124 1.865 -1.006 1.00 0.00 O ATOM 289 CB CYS A 28 2.694 -0.521 0.735 1.00 0.00 C ATOM 290 SG CYS A 28 2.106 -2.226 0.688 1.00 0.00 S ATOM 0 H CYS A 28 5.200 -0.928 1.150 1.00 0.00 H new ATOM 0 HA CYS A 28 3.518 -0.718 -1.198 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.035 -0.284 1.743 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.867 0.153 0.511 1.00 0.00 H new ATOM 295 N ARG A 29 5.234 1.688 -0.337 1.00 0.00 N ATOM 296 CA ARG A 29 5.487 3.111 -0.492 1.00 0.00 C ATOM 297 C ARG A 29 6.086 3.455 -1.870 1.00 0.00 C ATOM 298 O ARG A 29 6.325 4.623 -2.191 1.00 0.00 O ATOM 299 CB ARG A 29 6.365 3.632 0.663 1.00 0.00 C ATOM 300 CG ARG A 29 6.468 5.146 0.725 1.00 0.00 C ATOM 301 CD ARG A 29 7.279 5.620 1.906 1.00 0.00 C ATOM 302 NE ARG A 29 7.292 7.080 1.970 1.00 0.00 N ATOM 303 CZ ARG A 29 7.780 7.819 2.965 1.00 0.00 C ATOM 304 NH1 ARG A 29 8.342 7.243 4.023 1.00 0.00 N ATOM 305 NH2 ARG A 29 7.705 9.141 2.892 1.00 0.00 N ATOM 0 H ARG A 29 6.041 1.137 -0.046 1.00 0.00 H new ATOM 0 HA ARG A 29 4.526 3.623 -0.445 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.961 3.266 1.607 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.366 3.214 0.562 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.922 5.514 -0.195 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.467 5.574 0.780 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.861 5.214 2.827 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.299 5.245 1.827 1.00 0.00 H new ATOM 0 HE ARG A 29 6.889 7.580 1.178 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.403 6.226 4.078 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.713 7.818 4.780 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.276 9.583 2.079 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.076 9.715 3.649 1.00 0.00 H new ATOM 319 N ASN A 30 6.319 2.468 -2.689 1.00 0.00 N ATOM 320 CA ASN A 30 6.855 2.752 -4.014 1.00 0.00 C ATOM 321 C ASN A 30 5.701 3.027 -4.967 1.00 0.00 C ATOM 322 O ASN A 30 4.567 2.624 -4.704 1.00 0.00 O ATOM 323 CB ASN A 30 7.784 1.635 -4.560 1.00 0.00 C ATOM 324 CG ASN A 30 7.073 0.338 -4.888 1.00 0.00 C ATOM 325 OD1 ASN A 30 6.581 0.155 -5.982 1.00 0.00 O ATOM 326 ND2 ASN A 30 7.050 -0.569 -3.967 1.00 0.00 N ATOM 0 H ASN A 30 6.156 1.482 -2.483 1.00 0.00 H new ATOM 0 HA ASN A 30 7.489 3.634 -3.931 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.282 2.000 -5.458 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.562 1.433 -3.824 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.609 -1.470 -4.150 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.473 -0.383 -3.058 1.00 0.00 H new ATOM 333 N SER A 31 5.984 3.678 -6.070 1.00 0.00 N ATOM 334 CA SER A 31 4.965 4.099 -7.014 1.00 0.00 C ATOM 335 C SER A 31 4.344 2.938 -7.816 1.00 0.00 C ATOM 336 O SER A 31 3.424 3.146 -8.612 1.00 0.00 O ATOM 337 CB SER A 31 5.560 5.170 -7.914 1.00 0.00 C ATOM 338 OG SER A 31 6.897 4.825 -8.259 1.00 0.00 O ATOM 0 H SER A 31 6.933 3.934 -6.344 1.00 0.00 H new ATOM 0 HA SER A 31 4.126 4.510 -6.453 1.00 0.00 H new ATOM 0 HB2 SER A 31 4.958 5.275 -8.816 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.544 6.134 -7.406 1.00 0.00 H new ATOM 0 HG SER A 31 7.274 5.518 -8.840 1.00 0.00 H new ATOM 344 N ARG A 32 4.822 1.730 -7.603 1.00 0.00 N ATOM 345 CA ARG A 32 4.264 0.583 -8.268 1.00 0.00 C ATOM 346 C ARG A 32 3.311 -0.155 -7.347 1.00 0.00 C ATOM 347 O ARG A 32 2.784 -1.212 -7.704 1.00 0.00 O ATOM 348 CB ARG A 32 5.343 -0.347 -8.801 1.00 0.00 C ATOM 349 CG ARG A 32 6.219 0.279 -9.868 1.00 0.00 C ATOM 350 CD ARG A 32 7.269 -0.697 -10.349 1.00 0.00 C ATOM 351 NE ARG A 32 8.196 -1.065 -9.280 1.00 0.00 N ATOM 352 CZ ARG A 32 8.734 -2.270 -9.100 1.00 0.00 C ATOM 353 NH1 ARG A 32 8.350 -3.301 -9.852 1.00 0.00 N ATOM 354 NH2 ARG A 32 9.650 -2.448 -8.158 1.00 0.00 N ATOM 0 H ARG A 32 5.597 1.522 -6.973 1.00 0.00 H new ATOM 0 HA ARG A 32 3.702 0.943 -9.130 1.00 0.00 H new ATOM 0 HB2 ARG A 32 5.972 -0.671 -7.972 1.00 0.00 H new ATOM 0 HB3 ARG A 32 4.870 -1.240 -9.210 1.00 0.00 H new ATOM 0 HG2 ARG A 32 5.603 0.599 -10.708 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.702 1.171 -9.470 1.00 0.00 H new ATOM 0 HD2 ARG A 32 6.783 -1.594 -10.734 1.00 0.00 H new ATOM 0 HD3 ARG A 32 7.825 -0.255 -11.176 1.00 0.00 H new ATOM 0 HE ARG A 32 8.453 -0.336 -8.615 1.00 0.00 H new ATOM 0 HH11 ARG A 32 7.639 -3.170 -10.572 1.00 0.00 H new ATOM 0 HH12 ARG A 32 8.767 -4.221 -9.708 1.00 0.00 H new ATOM 0 HH21 ARG A 32 9.940 -1.664 -7.574 1.00 0.00 H new ATOM 0 HH22 ARG A 32 10.064 -3.369 -8.017 1.00 0.00 H new ATOM 368 N CYS A 33 3.089 0.388 -6.159 1.00 0.00 N ATOM 369 CA CYS A 33 2.102 -0.165 -5.276 1.00 0.00 C ATOM 370 C CYS A 33 0.770 0.458 -5.659 1.00 0.00 C ATOM 371 O CYS A 33 0.614 1.690 -5.584 1.00 0.00 O ATOM 372 CB CYS A 33 2.436 0.120 -3.804 1.00 0.00 C ATOM 373 SG CYS A 33 1.252 -0.571 -2.609 1.00 0.00 S ATOM 0 H CYS A 33 3.581 1.205 -5.796 1.00 0.00 H new ATOM 0 HA CYS A 33 2.070 -1.250 -5.377 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.426 -0.280 -3.586 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.489 1.199 -3.660 1.00 0.00 H new ATOM 378 N PRO A 34 -0.208 -0.372 -6.091 1.00 0.00 N ATOM 379 CA PRO A 34 -1.499 0.114 -6.595 1.00 0.00 C ATOM 380 C PRO A 34 -2.232 0.988 -5.585 1.00 0.00 C ATOM 381 O PRO A 34 -2.907 1.932 -5.951 1.00 0.00 O ATOM 382 CB PRO A 34 -2.296 -1.172 -6.885 1.00 0.00 C ATOM 383 CG PRO A 34 -1.566 -2.261 -6.179 1.00 0.00 C ATOM 384 CD PRO A 34 -0.126 -1.846 -6.135 1.00 0.00 C ATOM 0 HA PRO A 34 -1.371 0.749 -7.472 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.321 -1.088 -6.524 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -2.351 -1.367 -7.956 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.960 -2.404 -5.173 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -1.681 -3.209 -6.704 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.384 -2.248 -5.260 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.422 -2.194 -7.011 1.00 0.00 H new ATOM 392 N CYS A 35 -2.058 0.677 -4.318 1.00 0.00 N ATOM 393 CA CYS A 35 -2.699 1.414 -3.242 1.00 0.00 C ATOM 394 C CYS A 35 -2.139 2.810 -3.114 1.00 0.00 C ATOM 395 O CYS A 35 -2.876 3.787 -3.158 1.00 0.00 O ATOM 396 CB CYS A 35 -2.502 0.677 -1.945 1.00 0.00 C ATOM 397 SG CYS A 35 -3.261 -0.937 -1.933 1.00 0.00 S ATOM 0 H CYS A 35 -1.469 -0.093 -4.002 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.761 1.495 -3.474 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.434 0.571 -1.753 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.915 1.272 -1.130 1.00 0.00 H new ATOM 402 N TYR A 36 -0.830 2.876 -2.981 1.00 0.00 N ATOM 403 CA TYR A 36 -0.082 4.114 -2.789 1.00 0.00 C ATOM 404 C TYR A 36 -0.402 5.143 -3.872 1.00 0.00 C ATOM 405 O TYR A 36 -0.776 6.281 -3.566 1.00 0.00 O ATOM 406 CB TYR A 36 1.421 3.803 -2.779 1.00 0.00 C ATOM 407 CG TYR A 36 2.306 4.984 -2.452 1.00 0.00 C ATOM 408 CD1 TYR A 36 2.467 5.399 -1.142 1.00 0.00 C ATOM 409 CD2 TYR A 36 2.978 5.680 -3.449 1.00 0.00 C ATOM 410 CE1 TYR A 36 3.265 6.476 -0.830 1.00 0.00 C ATOM 411 CE2 TYR A 36 3.781 6.755 -3.141 1.00 0.00 C ATOM 412 CZ TYR A 36 3.919 7.150 -1.829 1.00 0.00 C ATOM 413 OH TYR A 36 4.705 8.233 -1.517 1.00 0.00 O ATOM 0 H TYR A 36 -0.234 2.048 -3.003 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.377 4.547 -1.833 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.610 3.012 -2.053 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.704 3.413 -3.757 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.958 4.869 -0.351 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.869 5.374 -4.479 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.376 6.789 0.198 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.300 7.286 -3.925 1.00 0.00 H new ATOM 0 HH TYR A 36 5.099 8.598 -2.337 1.00 0.00 H new ATOM 423 N LYS A 37 -0.306 4.729 -5.128 1.00 0.00 N ATOM 424 CA LYS A 37 -0.544 5.631 -6.244 1.00 0.00 C ATOM 425 C LYS A 37 -2.035 5.993 -6.359 1.00 0.00 C ATOM 426 O LYS A 37 -2.387 7.073 -6.828 1.00 0.00 O ATOM 427 CB LYS A 37 -0.008 5.024 -7.553 1.00 0.00 C ATOM 428 CG LYS A 37 1.108 5.822 -8.287 1.00 0.00 C ATOM 429 CD LYS A 37 0.641 7.138 -8.971 1.00 0.00 C ATOM 430 CE LYS A 37 0.336 8.272 -7.993 1.00 0.00 C ATOM 431 NZ LYS A 37 -0.084 9.512 -8.681 1.00 0.00 N ATOM 0 H LYS A 37 -0.065 3.775 -5.398 1.00 0.00 H new ATOM 0 HA LYS A 37 -0.001 6.557 -6.056 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.374 4.027 -7.334 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.846 4.901 -8.239 1.00 0.00 H new ATOM 0 HG2 LYS A 37 1.892 6.063 -7.569 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.556 5.177 -9.043 1.00 0.00 H new ATOM 0 HD2 LYS A 37 1.414 7.469 -9.665 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -0.251 6.932 -9.562 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -0.451 7.956 -7.308 1.00 0.00 H new ATOM 0 HE3 LYS A 37 1.221 8.476 -7.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -0.564 10.139 -8.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 0.752 9.995 -9.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.736 9.275 -9.456 1.00 0.00 H new ATOM 445 N SER A 38 -2.895 5.112 -5.884 1.00 0.00 N ATOM 446 CA SER A 38 -4.328 5.353 -5.906 1.00 0.00 C ATOM 447 C SER A 38 -4.734 6.172 -4.665 1.00 0.00 C ATOM 448 O SER A 38 -5.892 6.551 -4.505 1.00 0.00 O ATOM 449 CB SER A 38 -5.082 4.011 -5.960 1.00 0.00 C ATOM 450 OG SER A 38 -6.485 4.175 -6.061 1.00 0.00 O ATOM 0 H SER A 38 -2.625 4.217 -5.476 1.00 0.00 H new ATOM 0 HA SER A 38 -4.592 5.926 -6.795 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.726 3.433 -6.813 1.00 0.00 H new ATOM 0 HB3 SER A 38 -4.852 3.433 -5.065 1.00 0.00 H new ATOM 0 HG SER A 38 -6.883 4.146 -5.166 1.00 0.00 H new ATOM 456 N TYR A 39 -3.742 6.433 -3.794 1.00 0.00 N ATOM 457 CA TYR A 39 -3.895 7.223 -2.566 1.00 0.00 C ATOM 458 C TYR A 39 -4.759 6.490 -1.539 1.00 0.00 C ATOM 459 O TYR A 39 -5.257 7.084 -0.578 1.00 0.00 O ATOM 460 CB TYR A 39 -4.442 8.635 -2.877 1.00 0.00 C ATOM 461 CG TYR A 39 -3.618 9.366 -3.920 1.00 0.00 C ATOM 462 CD1 TYR A 39 -2.306 9.710 -3.670 1.00 0.00 C ATOM 463 CD2 TYR A 39 -4.145 9.669 -5.168 1.00 0.00 C ATOM 464 CE1 TYR A 39 -1.535 10.340 -4.613 1.00 0.00 C ATOM 465 CE2 TYR A 39 -3.378 10.295 -6.127 1.00 0.00 C ATOM 466 CZ TYR A 39 -2.071 10.630 -5.839 1.00 0.00 C ATOM 467 OH TYR A 39 -1.291 11.244 -6.794 1.00 0.00 O ATOM 0 H TYR A 39 -2.791 6.091 -3.931 1.00 0.00 H new ATOM 0 HA TYR A 39 -2.907 7.349 -2.122 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -5.471 8.553 -3.226 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -4.462 9.222 -1.959 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -1.875 9.477 -2.707 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -5.170 9.411 -5.391 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -0.512 10.606 -4.390 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -3.797 10.521 -7.096 1.00 0.00 H new ATOM 0 HH TYR A 39 -0.348 11.185 -6.534 1.00 0.00 H new ATOM 477 N ASN A 40 -4.847 5.189 -1.704 1.00 0.00 N ATOM 478 CA ASN A 40 -5.652 4.349 -0.845 1.00 0.00 C ATOM 479 C ASN A 40 -4.835 3.693 0.232 1.00 0.00 C ATOM 480 O ASN A 40 -3.593 3.674 0.186 1.00 0.00 O ATOM 481 CB ASN A 40 -6.419 3.269 -1.628 1.00 0.00 C ATOM 482 CG ASN A 40 -7.736 3.753 -2.195 1.00 0.00 C ATOM 483 OD1 ASN A 40 -7.758 4.155 -3.441 1.00 0.00 O flip ATOM 484 ND2 ASN A 40 -8.751 3.713 -1.511 1.00 0.00 N flip ATOM 0 H ASN A 40 -4.359 4.681 -2.442 1.00 0.00 H new ATOM 0 HA ASN A 40 -6.376 5.019 -0.381 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.792 2.909 -2.444 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.606 2.420 -0.971 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -8.702 3.395 -0.543 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -9.646 3.998 -1.909 1.00 0.00 H new ATOM 491 N SER A 41 -5.532 3.160 1.190 1.00 0.00 N ATOM 492 CA SER A 41 -4.967 2.465 2.289 1.00 0.00 C ATOM 493 C SER A 41 -4.847 0.978 1.957 1.00 0.00 C ATOM 494 O SER A 41 -5.460 0.493 0.996 1.00 0.00 O ATOM 495 CB SER A 41 -5.890 2.677 3.480 1.00 0.00 C ATOM 496 OG SER A 41 -7.256 2.468 3.082 1.00 0.00 O ATOM 0 H SER A 41 -6.551 3.204 1.221 1.00 0.00 H new ATOM 0 HA SER A 41 -3.967 2.836 2.515 1.00 0.00 H new ATOM 0 HB2 SER A 41 -5.626 1.989 4.283 1.00 0.00 H new ATOM 0 HB3 SER A 41 -5.766 3.686 3.872 1.00 0.00 H new ATOM 0 HG SER A 41 -7.806 2.301 3.876 1.00 0.00 H new ATOM 502 N CYS A 42 -4.085 0.252 2.739 1.00 0.00 N ATOM 503 CA CYS A 42 -3.957 -1.156 2.534 1.00 0.00 C ATOM 504 C CYS A 42 -4.920 -1.911 3.406 1.00 0.00 C ATOM 505 O CYS A 42 -4.551 -2.526 4.408 1.00 0.00 O ATOM 506 CB CYS A 42 -2.521 -1.658 2.672 1.00 0.00 C ATOM 507 SG CYS A 42 -1.435 -1.122 1.336 1.00 0.00 S ATOM 0 H CYS A 42 -3.546 0.621 3.523 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.224 -1.353 1.496 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.114 -1.310 3.621 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.528 -2.747 2.708 1.00 0.00 H new ATOM 512 N ALA A 43 -6.160 -1.770 3.062 1.00 0.00 N ATOM 513 CA ALA A 43 -7.237 -2.440 3.720 1.00 0.00 C ATOM 514 C ALA A 43 -7.797 -3.466 2.770 1.00 0.00 C ATOM 515 O ALA A 43 -8.330 -3.120 1.705 1.00 0.00 O ATOM 516 CB ALA A 43 -8.308 -1.446 4.134 1.00 0.00 C ATOM 0 H ALA A 43 -6.460 -1.169 2.294 1.00 0.00 H new ATOM 0 HA ALA A 43 -6.879 -2.929 4.626 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -9.120 -1.974 4.634 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -7.879 -0.712 4.816 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -8.694 -0.938 3.250 1.00 0.00 H new ATOM 522 N GLY A 44 -7.630 -4.711 3.117 1.00 0.00 N ATOM 523 CA GLY A 44 -8.073 -5.773 2.260 1.00 0.00 C ATOM 524 C GLY A 44 -6.922 -6.306 1.441 1.00 0.00 C ATOM 525 O GLY A 44 -7.114 -7.019 0.447 1.00 0.00 O ATOM 0 H GLY A 44 -7.191 -5.015 3.986 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.504 -6.576 2.859 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.860 -5.411 1.599 1.00 0.00 H new ATOM 529 N CYS A 45 -5.725 -5.938 1.848 1.00 0.00 N ATOM 530 CA CYS A 45 -4.520 -6.334 1.167 1.00 0.00 C ATOM 531 C CYS A 45 -3.924 -7.556 1.807 1.00 0.00 C ATOM 532 O CYS A 45 -4.299 -7.941 2.910 1.00 0.00 O ATOM 533 CB CYS A 45 -3.493 -5.218 1.199 1.00 0.00 C ATOM 534 SG CYS A 45 -3.999 -3.721 0.372 1.00 0.00 S ATOM 0 H CYS A 45 -5.565 -5.352 2.667 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.786 -6.556 0.133 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.263 -4.984 2.238 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.571 -5.577 0.741 1.00 0.00 H new ATOM 539 N HIS A 46 -2.964 -8.133 1.133 1.00 0.00 N ATOM 540 CA HIS A 46 -2.293 -9.311 1.614 1.00 0.00 C ATOM 541 C HIS A 46 -0.817 -8.949 1.760 1.00 0.00 C ATOM 542 O HIS A 46 0.059 -9.792 1.680 1.00 0.00 O ATOM 543 CB HIS A 46 -2.476 -10.443 0.591 1.00 0.00 C ATOM 544 CG HIS A 46 -2.439 -11.823 1.172 1.00 0.00 C ATOM 545 ND1 HIS A 46 -1.416 -12.607 1.530 1.00 0.00 N flip ATOM 546 CD2 HIS A 46 -3.574 -12.555 1.424 1.00 0.00 C flip ATOM 547 CE1 HIS A 46 -1.936 -13.778 1.988 1.00 0.00 C flip ATOM 548 NE2 HIS A 46 -3.240 -13.720 1.914 1.00 0.00 N flip ATOM 0 H HIS A 46 -2.625 -7.797 0.232 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.696 -9.648 2.569 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -3.429 -10.303 0.081 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -1.695 -10.361 -0.165 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -4.585 -12.220 1.245 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -1.365 -14.619 2.353 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -3.887 -14.458 2.191 1.00 0.00 H new ATOM 557 N CYS A 47 -0.568 -7.662 1.967 1.00 0.00 N ATOM 558 CA CYS A 47 0.780 -7.141 2.102 1.00 0.00 C ATOM 559 C CYS A 47 1.328 -7.362 3.507 1.00 0.00 C ATOM 560 O CYS A 47 0.591 -7.275 4.499 1.00 0.00 O ATOM 561 CB CYS A 47 0.864 -5.656 1.681 1.00 0.00 C ATOM 562 SG CYS A 47 -0.280 -4.532 2.508 1.00 0.00 S ATOM 0 H CYS A 47 -1.297 -6.953 2.046 1.00 0.00 H new ATOM 0 HA CYS A 47 1.414 -7.703 1.417 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.880 -5.305 1.861 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.691 -5.593 0.607 1.00 0.00 H new ATOM 567 N VAL A 48 2.610 -7.642 3.579 1.00 0.00 N ATOM 568 CA VAL A 48 3.299 -7.968 4.821 1.00 0.00 C ATOM 569 C VAL A 48 4.548 -7.105 4.900 1.00 0.00 C ATOM 570 O VAL A 48 5.427 -7.214 4.059 1.00 0.00 O ATOM 571 CB VAL A 48 3.706 -9.482 4.865 1.00 0.00 C ATOM 572 CG1 VAL A 48 4.392 -9.837 6.179 1.00 0.00 C ATOM 573 CG2 VAL A 48 2.494 -10.385 4.644 1.00 0.00 C ATOM 0 H VAL A 48 3.221 -7.651 2.762 1.00 0.00 H new ATOM 0 HA VAL A 48 2.635 -7.778 5.664 1.00 0.00 H new ATOM 0 HB VAL A 48 4.415 -9.648 4.054 1.00 0.00 H new ATOM 0 HG11 VAL A 48 4.660 -10.893 6.175 1.00 0.00 H new ATOM 0 HG12 VAL A 48 5.293 -9.234 6.294 1.00 0.00 H new ATOM 0 HG13 VAL A 48 3.714 -9.638 7.009 1.00 0.00 H new ATOM 0 HG21 VAL A 48 2.806 -11.429 4.680 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.756 -10.200 5.424 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.054 -10.171 3.670 1.00 0.00 H new ATOM 583 N GLY A 49 4.617 -6.255 5.885 1.00 0.00 N ATOM 584 CA GLY A 49 5.711 -5.307 5.957 1.00 0.00 C ATOM 585 C GLY A 49 5.323 -4.072 5.196 1.00 0.00 C ATOM 586 O GLY A 49 6.121 -3.474 4.472 1.00 0.00 O ATOM 0 H GLY A 49 3.940 -6.192 6.646 1.00 0.00 H new ATOM 0 HA2 GLY A 49 5.929 -5.059 6.996 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.617 -5.742 5.536 1.00 0.00 H new ATOM 590 N CYS A 50 4.075 -3.719 5.348 1.00 0.00 N ATOM 591 CA CYS A 50 3.464 -2.639 4.655 1.00 0.00 C ATOM 592 C CYS A 50 3.754 -1.302 5.287 1.00 0.00 C ATOM 593 O CYS A 50 3.270 -1.001 6.390 1.00 0.00 O ATOM 594 CB CYS A 50 1.954 -2.862 4.619 1.00 0.00 C ATOM 595 SG CYS A 50 0.993 -1.417 4.123 1.00 0.00 S ATOM 0 H CYS A 50 3.440 -4.200 5.985 1.00 0.00 H new ATOM 0 HA CYS A 50 3.882 -2.618 3.648 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.737 -3.680 3.932 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.623 -3.180 5.608 1.00 0.00 H new ATOM 600 N LYS A 51 4.539 -0.510 4.626 1.00 0.00 N ATOM 601 CA LYS A 51 4.669 0.845 5.031 1.00 0.00 C ATOM 602 C LYS A 51 3.981 1.687 3.984 1.00 0.00 C ATOM 603 O LYS A 51 4.541 1.961 2.925 1.00 0.00 O ATOM 604 CB LYS A 51 6.141 1.246 5.157 1.00 0.00 C ATOM 605 CG LYS A 51 6.918 0.447 6.182 1.00 0.00 C ATOM 606 CD LYS A 51 8.332 0.973 6.320 1.00 0.00 C ATOM 607 CE LYS A 51 9.130 0.190 7.346 1.00 0.00 C ATOM 608 NZ LYS A 51 8.498 0.216 8.680 1.00 0.00 N ATOM 0 H LYS A 51 5.092 -0.779 3.812 1.00 0.00 H new ATOM 0 HA LYS A 51 4.216 0.992 6.011 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.621 1.133 4.185 1.00 0.00 H new ATOM 0 HB3 LYS A 51 6.197 2.303 5.419 1.00 0.00 H new ATOM 0 HG2 LYS A 51 6.412 0.496 7.146 1.00 0.00 H new ATOM 0 HG3 LYS A 51 6.943 -0.602 5.888 1.00 0.00 H new ATOM 0 HD2 LYS A 51 8.834 0.922 5.354 1.00 0.00 H new ATOM 0 HD3 LYS A 51 8.302 2.024 6.609 1.00 0.00 H new ATOM 0 HE2 LYS A 51 9.232 -0.843 7.014 1.00 0.00 H new ATOM 0 HE3 LYS A 51 10.136 0.603 7.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 9.177 -0.119 9.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 8.208 1.188 8.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 7.663 -0.403 8.680 1.00 0.00 H new ATOM 622 N ASN A 52 2.727 1.960 4.225 1.00 0.00 N ATOM 623 CA ASN A 52 1.948 2.826 3.379 1.00 0.00 C ATOM 624 C ASN A 52 1.592 4.093 4.134 1.00 0.00 C ATOM 625 O ASN A 52 0.844 4.031 5.113 1.00 0.00 O ATOM 626 CB ASN A 52 0.693 2.106 2.837 1.00 0.00 C ATOM 627 CG ASN A 52 -0.172 2.976 1.912 1.00 0.00 C ATOM 628 OD1 ASN A 52 0.305 3.929 1.285 1.00 0.00 O ATOM 629 ND2 ASN A 52 -1.428 2.622 1.789 1.00 0.00 N ATOM 0 H ASN A 52 2.212 1.585 5.021 1.00 0.00 H new ATOM 0 HA ASN A 52 2.546 3.101 2.510 1.00 0.00 H new ATOM 0 HB2 ASN A 52 1.004 1.213 2.294 1.00 0.00 H new ATOM 0 HB3 ASN A 52 0.086 1.772 3.678 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -2.044 3.138 1.161 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -1.789 1.830 2.321 1.00 0.00 H new ATOM 636 N PRO A 53 2.130 5.253 3.730 1.00 0.00 N ATOM 637 CA PRO A 53 1.804 6.529 4.368 1.00 0.00 C ATOM 638 C PRO A 53 0.370 6.965 4.060 1.00 0.00 C ATOM 639 O PRO A 53 -0.172 7.878 4.690 1.00 0.00 O ATOM 640 CB PRO A 53 2.794 7.527 3.754 1.00 0.00 C ATOM 641 CG PRO A 53 3.793 6.706 3.017 1.00 0.00 C ATOM 642 CD PRO A 53 3.117 5.414 2.663 1.00 0.00 C ATOM 0 HA PRO A 53 1.876 6.462 5.454 1.00 0.00 H new ATOM 0 HB2 PRO A 53 2.286 8.220 3.083 1.00 0.00 H new ATOM 0 HB3 PRO A 53 3.275 8.127 4.527 1.00 0.00 H new ATOM 0 HG2 PRO A 53 4.132 7.223 2.119 1.00 0.00 H new ATOM 0 HG3 PRO A 53 4.674 6.525 3.633 1.00 0.00 H new ATOM 0 HD2 PRO A 53 2.645 5.462 1.681 1.00 0.00 H new ATOM 0 HD3 PRO A 53 3.823 4.584 2.638 1.00 0.00 H new ATOM 650 N HIS A 54 -0.243 6.320 3.086 1.00 0.00 N ATOM 651 CA HIS A 54 -1.606 6.625 2.736 1.00 0.00 C ATOM 652 C HIS A 54 -2.557 5.874 3.600 1.00 0.00 C ATOM 653 O HIS A 54 -2.724 4.662 3.482 1.00 0.00 O ATOM 654 CB HIS A 54 -1.921 6.420 1.255 1.00 0.00 C ATOM 655 CG HIS A 54 -1.329 7.469 0.394 1.00 0.00 C ATOM 656 ND1 HIS A 54 -0.142 7.532 -0.229 1.00 0.00 N flip ATOM 657 CD2 HIS A 54 -1.952 8.660 0.141 1.00 0.00 C flip ATOM 658 CE1 HIS A 54 -0.062 8.758 -0.838 1.00 0.00 C flip ATOM 659 NE2 HIS A 54 -1.173 9.410 -0.593 1.00 0.00 N flip ATOM 0 H HIS A 54 0.186 5.583 2.527 1.00 0.00 H new ATOM 0 HA HIS A 54 -1.733 7.692 2.919 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -1.549 5.445 0.940 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -3.002 6.409 1.116 1.00 0.00 H new ATOM 0 HD1 HIS A 54 0.570 6.802 -0.246 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -2.935 8.937 0.493 1.00 0.00 H new ATOM 0 HE1 HIS A 54 0.772 9.123 -1.419 1.00 0.00 H new ATOM 668 N LYS A 55 -3.135 6.582 4.500 1.00 0.00 N ATOM 669 CA LYS A 55 -4.093 6.029 5.398 1.00 0.00 C ATOM 670 C LYS A 55 -5.442 6.369 4.837 1.00 0.00 C ATOM 671 O LYS A 55 -5.541 7.268 3.969 1.00 0.00 O ATOM 672 CB LYS A 55 -3.944 6.675 6.788 1.00 0.00 C ATOM 673 CG LYS A 55 -2.512 6.733 7.318 1.00 0.00 C ATOM 674 CD LYS A 55 -1.859 5.362 7.360 1.00 0.00 C ATOM 675 CE LYS A 55 -0.427 5.443 7.868 1.00 0.00 C ATOM 676 NZ LYS A 55 -0.364 5.909 9.263 1.00 0.00 N ATOM 0 H LYS A 55 -2.957 7.577 4.639 1.00 0.00 H new ATOM 0 HA LYS A 55 -3.958 4.953 5.504 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -4.342 7.689 6.746 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -4.557 6.120 7.498 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -1.920 7.396 6.688 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -2.514 7.163 8.320 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.438 4.701 8.005 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -1.868 4.922 6.363 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.041 4.462 7.792 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.145 6.119 7.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.595 5.759 9.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -0.596 6.922 9.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -1.047 5.376 9.838 1.00 0.00 H new ATOM 690 N GLU A 56 -6.480 5.697 5.270 1.00 0.00 N ATOM 691 CA GLU A 56 -7.772 6.102 4.822 1.00 0.00 C ATOM 692 C GLU A 56 -8.267 7.243 5.672 1.00 0.00 C ATOM 693 O GLU A 56 -8.917 7.081 6.701 1.00 0.00 O ATOM 694 CB GLU A 56 -8.762 4.951 4.643 1.00 0.00 C ATOM 695 CG GLU A 56 -8.899 3.987 5.791 1.00 0.00 C ATOM 696 CD GLU A 56 -9.791 2.844 5.405 1.00 0.00 C ATOM 697 OE1 GLU A 56 -9.322 1.926 4.693 1.00 0.00 O ATOM 698 OE2 GLU A 56 -10.985 2.857 5.746 1.00 0.00 O ATOM 0 H GLU A 56 -6.453 4.900 5.906 1.00 0.00 H new ATOM 0 HA GLU A 56 -7.678 6.476 3.803 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -9.744 5.377 4.438 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -8.469 4.386 3.758 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -7.917 3.611 6.078 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -9.310 4.501 6.660 1.00 0.00 H new ATOM 705 N ASP A 57 -7.828 8.391 5.263 1.00 0.00 N ATOM 706 CA ASP A 57 -8.087 9.641 5.932 1.00 0.00 C ATOM 707 C ASP A 57 -9.143 10.375 5.159 1.00 0.00 C ATOM 708 O ASP A 57 -9.835 11.260 5.672 1.00 0.00 O ATOM 709 CB ASP A 57 -6.779 10.441 5.933 1.00 0.00 C ATOM 710 CG ASP A 57 -6.786 11.681 6.793 1.00 0.00 C ATOM 711 OD1 ASP A 57 -7.196 12.759 6.325 1.00 0.00 O ATOM 712 OD2 ASP A 57 -6.312 11.605 7.943 1.00 0.00 O ATOM 0 H ASP A 57 -7.258 8.495 4.424 1.00 0.00 H new ATOM 0 HA ASP A 57 -8.431 9.491 6.955 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -5.973 9.789 6.270 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -6.548 10.730 4.908 1.00 0.00 H new ATOM 717 N TYR A 58 -9.301 9.934 3.942 1.00 0.00 N ATOM 718 CA TYR A 58 -10.171 10.541 2.985 1.00 0.00 C ATOM 719 C TYR A 58 -11.584 10.023 3.169 1.00 0.00 C ATOM 720 O TYR A 58 -11.906 8.879 2.802 1.00 0.00 O ATOM 721 CB TYR A 58 -9.657 10.238 1.574 1.00 0.00 C ATOM 722 CG TYR A 58 -10.311 11.042 0.484 1.00 0.00 C ATOM 723 CD1 TYR A 58 -9.936 12.347 0.272 1.00 0.00 C ATOM 724 CD2 TYR A 58 -11.279 10.497 -0.342 1.00 0.00 C ATOM 725 CE1 TYR A 58 -10.501 13.099 -0.728 1.00 0.00 C ATOM 726 CE2 TYR A 58 -11.855 11.248 -1.347 1.00 0.00 C ATOM 727 CZ TYR A 58 -11.457 12.550 -1.533 1.00 0.00 C ATOM 728 OH TYR A 58 -12.008 13.307 -2.544 1.00 0.00 O ATOM 0 H TYR A 58 -8.810 9.116 3.582 1.00 0.00 H new ATOM 0 HA TYR A 58 -10.185 11.621 3.130 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -8.582 10.419 1.546 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -9.807 9.179 1.366 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -9.181 12.790 0.905 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -11.587 9.472 -0.198 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -10.190 14.122 -0.877 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -12.613 10.815 -1.983 1.00 0.00 H new ATOM 0 HH TYR A 58 -12.672 12.773 -3.028 1.00 0.00 H new ATOM 738 N VAL A 59 -12.398 10.833 3.780 1.00 0.00 N ATOM 739 CA VAL A 59 -13.779 10.509 4.038 1.00 0.00 C ATOM 740 C VAL A 59 -14.668 11.674 3.634 1.00 0.00 C ATOM 741 O VAL A 59 -15.100 12.473 4.489 1.00 0.00 O ATOM 742 CB VAL A 59 -14.037 10.056 5.520 1.00 0.00 C ATOM 743 CG1 VAL A 59 -13.615 8.606 5.709 1.00 0.00 C ATOM 744 CG2 VAL A 59 -13.258 10.929 6.504 1.00 0.00 C ATOM 745 OXT VAL A 59 -14.880 11.843 2.425 1.00 0.00 O ATOM 0 H VAL A 59 -12.121 11.754 4.120 1.00 0.00 H new ATOM 0 HA VAL A 59 -14.036 9.645 3.425 1.00 0.00 H new ATOM 0 HB VAL A 59 -15.104 10.161 5.717 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -13.799 8.305 6.740 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -14.190 7.969 5.037 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -12.553 8.504 5.485 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -13.455 10.594 7.522 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -12.191 10.849 6.295 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -13.572 11.967 6.397 1.00 0.00 H new TER 755 VAL A 59 HETATM 756 ZN ZN A 101 1.400 -2.578 -1.475 1.00 0.00 ZN HETATM 757 ZN ZN A 102 -2.334 -2.343 -0.397 1.00 0.00 ZN HETATM 758 ZN ZN A 103 0.340 -2.335 2.152 1.00 0.00 ZN