USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 278 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 NoAdj-H: A 32 HIS HE2 : A 32 HIS NE2 : A1059 ZNZN :(H bumps) USER MOD NoAdj-H: A 51 HIS HE2 : A 51 HIS NE2 : A1060 ZNZN :(H bumps) USER MOD Single : A 22 GLN : amide:sc= 0.696 K(o=0.7,f=-6.2!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0.414 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= 0.792 K(o=0.79,f=-0.028) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 175:sc= 2.08 (180deg=2.06) USER MOD Single : A 48 GLN : amide:sc= 0.943 K(o=0.94,f=-0.038) USER MOD Single : A 53 SER OG : rot 41:sc= 0.155 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 GLN : amide:sc= 1.29 K(o=1.3,f=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 22 -7.211 -0.302 -7.190 1.00 0.00 N ATOM 2 CA GLN A 22 -6.270 -1.088 -6.348 1.00 0.00 C ATOM 3 C GLN A 22 -7.005 -1.679 -5.131 1.00 0.00 C ATOM 4 O GLN A 22 -8.212 -1.482 -4.967 1.00 0.00 O ATOM 5 CB GLN A 22 -5.030 -0.236 -5.961 1.00 0.00 C ATOM 6 CG GLN A 22 -3.742 -0.639 -6.704 1.00 0.00 C ATOM 7 CD GLN A 22 -3.134 -1.963 -6.243 1.00 0.00 C ATOM 8 OE1 GLN A 22 -3.648 -2.660 -5.382 1.00 0.00 O ATOM 9 NE2 GLN A 22 -2.013 -2.365 -6.797 1.00 0.00 N ATOM 0 HA GLN A 22 -5.890 -1.932 -6.924 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.243 0.813 -6.166 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.862 -0.323 -4.888 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.958 -0.704 -7.770 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.001 0.151 -6.576 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.568 -1.797 -7.518 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.587 -3.245 -6.506 1.00 0.00 H new ATOM 20 N THR A 23 -6.283 -2.408 -4.278 1.00 0.00 N ATOM 21 CA THR A 23 -6.788 -3.148 -3.104 1.00 0.00 C ATOM 22 C THR A 23 -6.052 -2.673 -1.847 1.00 0.00 C ATOM 23 O THR A 23 -4.876 -2.314 -1.922 1.00 0.00 O ATOM 24 CB THR A 23 -6.577 -4.658 -3.322 1.00 0.00 C ATOM 25 OG1 THR A 23 -7.280 -5.061 -4.480 1.00 0.00 O ATOM 26 CG2 THR A 23 -7.074 -5.549 -2.180 1.00 0.00 C ATOM 0 H THR A 23 -5.274 -2.508 -4.388 1.00 0.00 H new ATOM 0 HA THR A 23 -7.854 -2.960 -2.975 1.00 0.00 H new ATOM 0 HB THR A 23 -5.497 -4.786 -3.399 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.148 -6.021 -4.625 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.882 -6.594 -2.424 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.549 -5.289 -1.261 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.145 -5.399 -2.041 1.00 0.00 H new ATOM 34 N CYS A 24 -6.730 -2.632 -0.699 1.00 0.00 N ATOM 35 CA CYS A 24 -6.183 -2.101 0.552 1.00 0.00 C ATOM 36 C CYS A 24 -4.992 -2.905 1.113 1.00 0.00 C ATOM 37 O CYS A 24 -4.929 -4.131 0.987 1.00 0.00 O ATOM 38 CB CYS A 24 -7.314 -2.063 1.582 1.00 0.00 C ATOM 39 SG CYS A 24 -6.822 -0.941 2.917 1.00 0.00 S ATOM 0 H CYS A 24 -7.688 -2.971 -0.610 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.789 -1.107 0.340 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.239 -1.721 1.119 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.505 -3.062 1.975 1.00 0.00 H new ATOM 44 N TYR A 25 -4.100 -2.214 1.830 1.00 0.00 N ATOM 45 CA TYR A 25 -3.084 -2.829 2.694 1.00 0.00 C ATOM 46 C TYR A 25 -3.648 -3.491 3.970 1.00 0.00 C ATOM 47 O TYR A 25 -2.955 -4.305 4.587 1.00 0.00 O ATOM 48 CB TYR A 25 -2.018 -1.786 3.074 1.00 0.00 C ATOM 49 CG TYR A 25 -2.337 -0.904 4.276 1.00 0.00 C ATOM 50 CD1 TYR A 25 -3.433 -0.018 4.254 1.00 0.00 C ATOM 51 CD2 TYR A 25 -1.542 -0.992 5.439 1.00 0.00 C ATOM 52 CE1 TYR A 25 -3.737 0.762 5.384 1.00 0.00 C ATOM 53 CE2 TYR A 25 -1.833 -0.199 6.567 1.00 0.00 C ATOM 54 CZ TYR A 25 -2.937 0.680 6.542 1.00 0.00 C ATOM 55 OH TYR A 25 -3.255 1.434 7.631 1.00 0.00 O ATOM 0 H TYR A 25 -4.062 -1.195 1.827 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.644 -3.636 2.108 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -1.082 -2.309 3.272 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.847 -1.141 2.212 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.042 0.062 3.366 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.704 -1.673 5.465 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.588 1.427 5.365 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.213 -0.264 7.449 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.608 1.264 8.347 1.00 0.00 H new ATOM 65 N ASN A 26 -4.881 -3.153 4.379 1.00 0.00 N ATOM 66 CA ASN A 26 -5.425 -3.487 5.704 1.00 0.00 C ATOM 67 C ASN A 26 -6.910 -3.902 5.695 1.00 0.00 C ATOM 68 O ASN A 26 -7.268 -4.884 6.350 1.00 0.00 O ATOM 69 CB ASN A 26 -5.203 -2.263 6.611 1.00 0.00 C ATOM 70 CG ASN A 26 -5.727 -2.481 8.020 1.00 0.00 C ATOM 71 OD1 ASN A 26 -5.139 -3.190 8.825 1.00 0.00 O ATOM 72 ND2 ASN A 26 -6.851 -1.890 8.365 1.00 0.00 N ATOM 0 H ASN A 26 -5.535 -2.635 3.792 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.900 -4.367 6.075 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.138 -2.035 6.654 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.697 -1.396 6.173 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.231 -2.023 9.302 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.343 -1.298 7.695 1.00 0.00 H new ATOM 79 N CYS A 27 -7.769 -3.193 4.955 1.00 0.00 N ATOM 80 CA CYS A 27 -9.215 -3.444 4.904 1.00 0.00 C ATOM 81 C CYS A 27 -9.586 -4.768 4.195 1.00 0.00 C ATOM 82 O CYS A 27 -10.687 -5.288 4.388 1.00 0.00 O ATOM 83 CB CYS A 27 -9.902 -2.255 4.204 1.00 0.00 C ATOM 84 SG CYS A 27 -9.547 -0.682 5.046 1.00 0.00 S ATOM 0 H CYS A 27 -7.475 -2.415 4.364 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.565 -3.545 5.931 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.565 -2.198 3.169 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -10.979 -2.420 4.180 1.00 0.00 H new ATOM 89 N GLY A 28 -8.691 -5.299 3.351 1.00 0.00 N ATOM 90 CA GLY A 28 -8.958 -6.455 2.482 1.00 0.00 C ATOM 91 C GLY A 28 -10.011 -6.188 1.394 1.00 0.00 C ATOM 92 O GLY A 28 -10.655 -7.128 0.920 1.00 0.00 O ATOM 0 H GLY A 28 -7.745 -4.932 3.251 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.027 -6.761 2.005 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.290 -7.291 3.098 1.00 0.00 H new ATOM 96 N LYS A 29 -10.211 -4.916 1.014 1.00 0.00 N ATOM 97 CA LYS A 29 -11.244 -4.449 0.070 1.00 0.00 C ATOM 98 C LYS A 29 -10.631 -3.938 -1.247 1.00 0.00 C ATOM 99 O LYS A 29 -9.562 -3.320 -1.204 1.00 0.00 O ATOM 100 CB LYS A 29 -12.070 -3.312 0.719 1.00 0.00 C ATOM 101 CG LYS A 29 -13.434 -3.748 1.272 1.00 0.00 C ATOM 102 CD LYS A 29 -13.331 -4.691 2.476 1.00 0.00 C ATOM 103 CE LYS A 29 -14.732 -5.033 2.988 1.00 0.00 C ATOM 104 NZ LYS A 29 -14.673 -5.985 4.129 1.00 0.00 N ATOM 0 H LYS A 29 -9.635 -4.153 1.369 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.885 -5.300 -0.161 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.487 -2.875 1.530 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -12.227 -2.527 -0.021 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -14.000 -2.863 1.561 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -13.997 -4.242 0.480 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -12.805 -5.602 2.192 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.749 -4.221 3.269 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -15.241 -4.120 3.299 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -15.321 -5.467 2.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -15.638 -6.198 4.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -14.209 -6.864 3.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -14.131 -5.560 4.908 1.00 0.00 H new ATOM 118 N PRO A 30 -11.322 -4.114 -2.393 1.00 0.00 N ATOM 119 CA PRO A 30 -11.042 -3.392 -3.637 1.00 0.00 C ATOM 120 C PRO A 30 -11.488 -1.918 -3.523 1.00 0.00 C ATOM 121 O PRO A 30 -11.804 -1.430 -2.432 1.00 0.00 O ATOM 122 CB PRO A 30 -11.815 -4.176 -4.707 1.00 0.00 C ATOM 123 CG PRO A 30 -13.061 -4.635 -3.958 1.00 0.00 C ATOM 124 CD PRO A 30 -12.531 -4.918 -2.553 1.00 0.00 C ATOM 0 HA PRO A 30 -9.981 -3.339 -3.881 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -12.066 -3.551 -5.564 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -11.238 -5.019 -5.086 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -13.834 -3.866 -3.951 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -13.500 -5.524 -4.411 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -13.273 -4.656 -1.799 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -12.311 -5.978 -2.428 1.00 0.00 H new ATOM 132 N GLY A 31 -11.511 -1.180 -4.639 1.00 0.00 N ATOM 133 CA GLY A 31 -11.910 0.237 -4.662 1.00 0.00 C ATOM 134 C GLY A 31 -11.002 1.133 -3.809 1.00 0.00 C ATOM 135 O GLY A 31 -11.453 2.137 -3.251 1.00 0.00 O ATOM 0 H GLY A 31 -11.253 -1.547 -5.555 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.899 0.594 -5.692 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -12.936 0.325 -4.305 1.00 0.00 H new ATOM 139 N HIS A 32 -9.733 0.742 -3.675 1.00 0.00 N ATOM 140 CA HIS A 32 -8.744 1.366 -2.799 1.00 0.00 C ATOM 141 C HIS A 32 -7.596 1.989 -3.596 1.00 0.00 C ATOM 142 O HIS A 32 -7.249 1.549 -4.694 1.00 0.00 O ATOM 143 CB HIS A 32 -8.236 0.333 -1.780 1.00 0.00 C ATOM 144 CG HIS A 32 -9.010 0.356 -0.488 1.00 0.00 C ATOM 145 ND1 HIS A 32 -10.264 -0.163 -0.269 1.00 0.00 N ATOM 146 CD2 HIS A 32 -8.584 0.899 0.693 1.00 0.00 C ATOM 147 CE1 HIS A 32 -10.583 0.053 1.021 1.00 0.00 C ATOM 148 NE2 HIS A 32 -9.579 0.686 1.659 1.00 0.00 N ATOM 0 H HIS A 32 -9.353 -0.049 -4.195 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.221 2.183 -2.258 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -8.299 -0.663 -2.218 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.183 0.524 -1.571 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -10.850 -0.630 -0.962 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.643 1.405 0.854 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -11.515 -0.241 1.481 1.00 0.00 H new ATOM 156 N LEU A 33 -7.025 3.037 -3.005 1.00 0.00 N ATOM 157 CA LEU A 33 -5.996 3.923 -3.546 1.00 0.00 C ATOM 158 C LEU A 33 -5.196 4.526 -2.379 1.00 0.00 C ATOM 159 O LEU A 33 -5.625 4.463 -1.224 1.00 0.00 O ATOM 160 CB LEU A 33 -6.675 5.071 -4.336 1.00 0.00 C ATOM 161 CG LEU A 33 -7.361 4.691 -5.661 1.00 0.00 C ATOM 162 CD1 LEU A 33 -8.056 5.922 -6.245 1.00 0.00 C ATOM 163 CD2 LEU A 33 -6.361 4.176 -6.699 1.00 0.00 C ATOM 0 H LEU A 33 -7.292 3.310 -2.059 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.334 3.362 -4.206 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.419 5.535 -3.689 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -5.921 5.829 -4.549 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.076 3.898 -5.440 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -8.542 5.655 -7.183 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -8.803 6.287 -5.540 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -7.319 6.703 -6.428 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -6.889 3.920 -7.617 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -5.623 4.950 -6.909 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -5.858 3.290 -6.311 1.00 0.00 H new ATOM 175 N SER A 34 -4.104 5.215 -2.706 1.00 0.00 N ATOM 176 CA SER A 34 -3.265 6.039 -1.813 1.00 0.00 C ATOM 177 C SER A 34 -3.994 7.177 -1.062 1.00 0.00 C ATOM 178 O SER A 34 -3.376 7.875 -0.256 1.00 0.00 O ATOM 179 CB SER A 34 -2.137 6.642 -2.655 1.00 0.00 C ATOM 180 OG SER A 34 -1.451 5.614 -3.356 1.00 0.00 O ATOM 0 H SER A 34 -3.752 5.218 -3.663 1.00 0.00 H new ATOM 0 HA SER A 34 -2.910 5.369 -1.030 1.00 0.00 H new ATOM 0 HB2 SER A 34 -2.546 7.365 -3.361 1.00 0.00 H new ATOM 0 HB3 SER A 34 -1.441 7.182 -2.013 1.00 0.00 H new ATOM 0 HG SER A 34 -0.732 6.008 -3.893 1.00 0.00 H new ATOM 186 N SER A 35 -5.291 7.373 -1.326 1.00 0.00 N ATOM 187 CA SER A 35 -6.186 8.352 -0.690 1.00 0.00 C ATOM 188 C SER A 35 -7.422 7.718 -0.023 1.00 0.00 C ATOM 189 O SER A 35 -8.088 8.381 0.777 1.00 0.00 O ATOM 190 CB SER A 35 -6.633 9.372 -1.742 1.00 0.00 C ATOM 191 OG SER A 35 -7.270 8.708 -2.829 1.00 0.00 O ATOM 0 H SER A 35 -5.775 6.819 -2.033 1.00 0.00 H new ATOM 0 HA SER A 35 -5.620 8.831 0.109 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.318 10.092 -1.294 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.772 9.934 -2.104 1.00 0.00 H new ATOM 0 HG SER A 35 -7.553 9.369 -3.495 1.00 0.00 H new ATOM 197 N GLN A 36 -7.721 6.439 -0.295 1.00 0.00 N ATOM 198 CA GLN A 36 -8.750 5.664 0.418 1.00 0.00 C ATOM 199 C GLN A 36 -8.221 5.188 1.788 1.00 0.00 C ATOM 200 O GLN A 36 -8.934 5.262 2.790 1.00 0.00 O ATOM 201 CB GLN A 36 -9.167 4.466 -0.457 1.00 0.00 C ATOM 202 CG GLN A 36 -10.461 3.772 0.003 1.00 0.00 C ATOM 203 CD GLN A 36 -11.716 4.568 -0.351 1.00 0.00 C ATOM 204 OE1 GLN A 36 -12.139 5.472 0.358 1.00 0.00 O ATOM 205 NE2 GLN A 36 -12.361 4.267 -1.460 1.00 0.00 N ATOM 0 H GLN A 36 -7.249 5.906 -1.026 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.619 6.295 0.604 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -9.296 4.808 -1.484 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -8.358 3.735 -0.463 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.521 2.785 -0.455 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.424 3.621 1.082 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -12.020 3.516 -2.060 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -13.201 4.785 -1.718 1.00 0.00 H new ATOM 214 N CYS A 37 -6.944 4.779 1.813 1.00 0.00 N ATOM 215 CA CYS A 37 -6.147 4.407 2.984 1.00 0.00 C ATOM 216 C CYS A 37 -4.704 4.948 2.844 1.00 0.00 C ATOM 217 O CYS A 37 -4.333 5.487 1.798 1.00 0.00 O ATOM 218 CB CYS A 37 -6.167 2.875 3.137 1.00 0.00 C ATOM 219 SG CYS A 37 -7.653 2.337 4.031 1.00 0.00 S ATOM 0 H CYS A 37 -6.405 4.695 0.951 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.574 4.852 3.883 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.139 2.406 2.153 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.276 2.547 3.672 1.00 0.00 H new ATOM 224 N ARG A 38 -3.880 4.788 3.894 1.00 0.00 N ATOM 225 CA ARG A 38 -2.474 5.243 3.933 1.00 0.00 C ATOM 226 C ARG A 38 -1.636 4.725 2.753 1.00 0.00 C ATOM 227 O ARG A 38 -0.774 5.454 2.256 1.00 0.00 O ATOM 228 CB ARG A 38 -1.801 4.855 5.264 1.00 0.00 C ATOM 229 CG ARG A 38 -2.234 5.665 6.502 1.00 0.00 C ATOM 230 CD ARG A 38 -3.332 5.017 7.361 1.00 0.00 C ATOM 231 NE ARG A 38 -4.698 5.298 6.872 1.00 0.00 N ATOM 232 CZ ARG A 38 -5.721 4.462 6.821 1.00 0.00 C ATOM 233 NH1 ARG A 38 -5.614 3.195 7.097 1.00 0.00 N ATOM 234 NH2 ARG A 38 -6.893 4.888 6.453 1.00 0.00 N ATOM 0 H ARG A 38 -4.175 4.331 4.757 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.511 6.329 3.849 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -2.002 3.801 5.456 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.722 4.958 5.146 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.359 5.835 7.129 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.584 6.643 6.171 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -3.176 3.938 7.384 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -3.240 5.374 8.387 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.871 6.245 6.535 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.710 2.806 7.367 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.434 2.590 7.043 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -7.024 5.868 6.203 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.681 4.242 6.414 1.00 0.00 H new ATOM 248 N ALA A 39 -1.919 3.512 2.280 1.00 0.00 N ATOM 249 CA ALA A 39 -1.425 2.950 1.022 1.00 0.00 C ATOM 250 C ALA A 39 -2.342 1.808 0.525 1.00 0.00 C ATOM 251 O ALA A 39 -3.059 1.203 1.330 1.00 0.00 O ATOM 252 CB ALA A 39 -0.004 2.413 1.254 1.00 0.00 C ATOM 0 H ALA A 39 -2.525 2.865 2.785 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.419 3.729 0.259 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.381 1.990 0.326 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.644 3.227 1.578 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.028 1.641 2.023 1.00 0.00 H new ATOM 258 N PRO A 40 -2.298 1.450 -0.773 1.00 0.00 N ATOM 259 CA PRO A 40 -2.773 0.151 -1.249 1.00 0.00 C ATOM 260 C PRO A 40 -1.813 -0.984 -0.832 1.00 0.00 C ATOM 261 O PRO A 40 -0.730 -0.737 -0.295 1.00 0.00 O ATOM 262 CB PRO A 40 -2.862 0.315 -2.769 1.00 0.00 C ATOM 263 CG PRO A 40 -1.727 1.287 -3.086 1.00 0.00 C ATOM 264 CD PRO A 40 -1.699 2.209 -1.866 1.00 0.00 C ATOM 0 HA PRO A 40 -3.734 -0.130 -0.819 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.732 -0.637 -3.284 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.830 0.713 -3.074 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.778 0.767 -3.219 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.918 1.842 -4.005 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.678 2.503 -1.623 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.258 3.125 -2.057 1.00 0.00 H new ATOM 272 N LYS A 41 -2.180 -2.238 -1.131 1.00 0.00 N ATOM 273 CA LYS A 41 -1.451 -3.491 -0.817 1.00 0.00 C ATOM 274 C LYS A 41 0.020 -3.538 -1.274 1.00 0.00 C ATOM 275 O LYS A 41 0.790 -4.366 -0.789 1.00 0.00 O ATOM 276 CB LYS A 41 -2.273 -4.670 -1.374 1.00 0.00 C ATOM 277 CG LYS A 41 -1.856 -6.035 -0.803 1.00 0.00 C ATOM 278 CD LYS A 41 -2.816 -7.146 -1.245 1.00 0.00 C ATOM 279 CE LYS A 41 -2.341 -8.493 -0.686 1.00 0.00 C ATOM 280 NZ LYS A 41 -3.233 -9.609 -1.099 1.00 0.00 N ATOM 0 H LYS A 41 -3.049 -2.424 -1.631 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.363 -3.553 0.268 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.328 -4.501 -1.157 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.171 -4.693 -2.459 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.845 -6.274 -1.132 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.834 -5.984 0.286 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.824 -6.930 -0.892 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.862 -7.189 -2.333 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.326 -8.692 -1.031 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.303 -8.442 0.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.878 -10.502 -0.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -4.196 -9.432 -0.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.249 -9.674 -2.137 1.00 0.00 H new ATOM 294 N VAL A 42 0.433 -2.620 -2.146 1.00 0.00 N ATOM 295 CA VAL A 42 1.833 -2.334 -2.510 1.00 0.00 C ATOM 296 C VAL A 42 2.723 -2.033 -1.287 1.00 0.00 C ATOM 297 O VAL A 42 3.882 -2.446 -1.261 1.00 0.00 O ATOM 298 CB VAL A 42 1.868 -1.144 -3.496 1.00 0.00 C ATOM 299 CG1 VAL A 42 3.282 -0.806 -3.970 1.00 0.00 C ATOM 300 CG2 VAL A 42 1.022 -1.417 -4.750 1.00 0.00 C ATOM 0 H VAL A 42 -0.226 -2.023 -2.646 1.00 0.00 H new ATOM 0 HA VAL A 42 2.240 -3.231 -2.978 1.00 0.00 H new ATOM 0 HB VAL A 42 1.462 -0.304 -2.932 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.243 0.037 -4.660 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.901 -0.544 -3.112 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.712 -1.670 -4.477 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.073 -0.557 -5.418 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.407 -2.298 -5.264 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -0.014 -1.590 -4.459 1.00 0.00 H new ATOM 310 N CYS A 43 2.190 -1.337 -0.274 1.00 0.00 N ATOM 311 CA CYS A 43 2.936 -0.779 0.861 1.00 0.00 C ATOM 312 C CYS A 43 2.056 -0.730 2.137 1.00 0.00 C ATOM 313 O CYS A 43 1.151 -1.548 2.322 1.00 0.00 O ATOM 314 CB CYS A 43 3.462 0.598 0.404 1.00 0.00 C ATOM 315 SG CYS A 43 4.708 1.268 1.542 1.00 0.00 S ATOM 0 H CYS A 43 1.191 -1.140 -0.221 1.00 0.00 H new ATOM 0 HA CYS A 43 3.782 -1.405 1.145 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.894 0.508 -0.593 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.629 1.297 0.328 1.00 0.00 H new ATOM 320 N PHE A 44 2.346 0.211 3.032 1.00 0.00 N ATOM 321 CA PHE A 44 1.551 0.582 4.207 1.00 0.00 C ATOM 322 C PHE A 44 1.541 2.103 4.472 1.00 0.00 C ATOM 323 O PHE A 44 0.605 2.595 5.104 1.00 0.00 O ATOM 324 CB PHE A 44 2.064 -0.178 5.441 1.00 0.00 C ATOM 325 CG PHE A 44 3.346 0.376 6.043 1.00 0.00 C ATOM 326 CD1 PHE A 44 4.596 0.077 5.467 1.00 0.00 C ATOM 327 CD2 PHE A 44 3.283 1.223 7.167 1.00 0.00 C ATOM 328 CE1 PHE A 44 5.771 0.628 6.010 1.00 0.00 C ATOM 329 CE2 PHE A 44 4.459 1.774 7.708 1.00 0.00 C ATOM 330 CZ PHE A 44 5.704 1.477 7.127 1.00 0.00 C ATOM 0 H PHE A 44 3.195 0.772 2.954 1.00 0.00 H new ATOM 0 HA PHE A 44 0.518 0.300 4.002 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.287 -0.169 6.205 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.229 -1.220 5.166 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.652 -0.575 4.608 1.00 0.00 H new ATOM 0 HD2 PHE A 44 2.327 1.450 7.616 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.728 0.397 5.566 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.405 2.424 8.569 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.608 1.901 7.539 1.00 0.00 H new ATOM 340 N LYS A 45 2.551 2.854 3.990 1.00 0.00 N ATOM 341 CA LYS A 45 2.684 4.310 4.209 1.00 0.00 C ATOM 342 C LYS A 45 3.508 5.035 3.136 1.00 0.00 C ATOM 343 O LYS A 45 3.011 6.003 2.558 1.00 0.00 O ATOM 344 CB LYS A 45 3.297 4.535 5.608 1.00 0.00 C ATOM 345 CG LYS A 45 3.365 6.019 6.004 1.00 0.00 C ATOM 346 CD LYS A 45 3.955 6.183 7.411 1.00 0.00 C ATOM 347 CE LYS A 45 4.016 7.668 7.784 1.00 0.00 C ATOM 348 NZ LYS A 45 4.603 7.871 9.135 1.00 0.00 N ATOM 0 H LYS A 45 3.308 2.462 3.430 1.00 0.00 H new ATOM 0 HA LYS A 45 1.686 4.744 4.139 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.707 3.994 6.348 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.302 4.113 5.630 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.975 6.564 5.284 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.366 6.455 5.971 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.345 5.642 8.135 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.954 5.749 7.448 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.610 8.205 7.044 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.012 8.092 7.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.628 8.888 9.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.022 7.379 9.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.570 7.489 9.154 1.00 0.00 H new ATOM 362 N CYS A 46 4.743 4.600 2.876 1.00 0.00 N ATOM 363 CA CYS A 46 5.716 5.304 2.031 1.00 0.00 C ATOM 364 C CYS A 46 5.472 5.181 0.510 1.00 0.00 C ATOM 365 O CYS A 46 5.749 6.137 -0.216 1.00 0.00 O ATOM 366 CB CYS A 46 7.140 4.888 2.446 1.00 0.00 C ATOM 367 SG CYS A 46 7.264 3.149 2.952 1.00 0.00 S ATOM 0 H CYS A 46 5.105 3.726 3.256 1.00 0.00 H new ATOM 0 HA CYS A 46 5.582 6.371 2.210 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.820 5.066 1.613 1.00 0.00 H new ATOM 0 HB3 CYS A 46 7.471 5.522 3.268 1.00 0.00 H new ATOM 372 N LYS A 47 4.885 4.067 0.040 1.00 0.00 N ATOM 373 CA LYS A 47 4.276 3.842 -1.297 1.00 0.00 C ATOM 374 C LYS A 47 5.034 4.356 -2.547 1.00 0.00 C ATOM 375 O LYS A 47 4.414 4.629 -3.576 1.00 0.00 O ATOM 376 CB LYS A 47 2.787 4.262 -1.245 1.00 0.00 C ATOM 377 CG LYS A 47 2.564 5.752 -0.939 1.00 0.00 C ATOM 378 CD LYS A 47 1.073 6.104 -0.893 1.00 0.00 C ATOM 379 CE LYS A 47 0.839 7.479 -0.250 1.00 0.00 C ATOM 380 NZ LYS A 47 0.965 7.428 1.230 1.00 0.00 N ATOM 0 H LYS A 47 4.815 3.233 0.623 1.00 0.00 H new ATOM 0 HA LYS A 47 4.365 2.771 -1.477 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.320 4.025 -2.201 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.279 3.667 -0.486 1.00 0.00 H new ATOM 0 HG2 LYS A 47 3.026 6.001 0.016 1.00 0.00 H new ATOM 0 HG3 LYS A 47 3.058 6.358 -1.699 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.666 6.100 -1.904 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.535 5.341 -0.330 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.557 8.194 -0.651 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.154 7.841 -0.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.884 8.389 1.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 0.209 6.831 1.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 1.890 7.028 1.486 1.00 0.00 H new ATOM 394 N GLN A 48 6.364 4.475 -2.489 1.00 0.00 N ATOM 395 CA GLN A 48 7.202 4.916 -3.621 1.00 0.00 C ATOM 396 C GLN A 48 7.240 3.878 -4.774 1.00 0.00 C ATOM 397 O GLN A 48 7.113 2.680 -4.493 1.00 0.00 O ATOM 398 CB GLN A 48 8.628 5.236 -3.128 1.00 0.00 C ATOM 399 CG GLN A 48 8.697 6.343 -2.064 1.00 0.00 C ATOM 400 CD GLN A 48 8.071 7.658 -2.531 1.00 0.00 C ATOM 401 OE1 GLN A 48 8.600 8.364 -3.379 1.00 0.00 O ATOM 402 NE2 GLN A 48 6.918 8.027 -2.018 1.00 0.00 N ATOM 0 H GLN A 48 6.900 4.267 -1.647 1.00 0.00 H new ATOM 0 HA GLN A 48 6.749 5.819 -4.029 1.00 0.00 H new ATOM 0 HB2 GLN A 48 9.071 4.328 -2.719 1.00 0.00 H new ATOM 0 HB3 GLN A 48 9.237 5.531 -3.982 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.188 6.005 -1.162 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.739 6.518 -1.796 1.00 0.00 H new ATOM 0 HE21 GLN A 48 6.466 7.448 -1.310 1.00 0.00 H new ATOM 0 HE22 GLN A 48 6.476 8.892 -2.328 1.00 0.00 H new ATOM 411 N PRO A 49 7.459 4.287 -6.047 1.00 0.00 N ATOM 412 CA PRO A 49 7.271 3.463 -7.258 1.00 0.00 C ATOM 413 C PRO A 49 7.944 2.077 -7.358 1.00 0.00 C ATOM 414 O PRO A 49 7.507 1.267 -8.179 1.00 0.00 O ATOM 415 CB PRO A 49 7.738 4.339 -8.425 1.00 0.00 C ATOM 416 CG PRO A 49 7.431 5.750 -7.947 1.00 0.00 C ATOM 417 CD PRO A 49 7.719 5.671 -6.450 1.00 0.00 C ATOM 0 HA PRO A 49 6.218 3.181 -7.250 1.00 0.00 H new ATOM 0 HB2 PRO A 49 8.800 4.205 -8.628 1.00 0.00 H new ATOM 0 HB3 PRO A 49 7.205 4.101 -9.345 1.00 0.00 H new ATOM 0 HG2 PRO A 49 8.060 6.490 -8.441 1.00 0.00 H new ATOM 0 HG3 PRO A 49 6.396 6.028 -8.146 1.00 0.00 H new ATOM 0 HD2 PRO A 49 8.752 5.949 -6.239 1.00 0.00 H new ATOM 0 HD3 PRO A 49 7.083 6.362 -5.896 1.00 0.00 H new ATOM 425 N GLY A 50 8.983 1.782 -6.568 1.00 0.00 N ATOM 426 CA GLY A 50 9.683 0.481 -6.596 1.00 0.00 C ATOM 427 C GLY A 50 10.364 0.046 -5.290 1.00 0.00 C ATOM 428 O GLY A 50 10.985 -1.018 -5.247 1.00 0.00 O ATOM 0 H GLY A 50 9.367 2.437 -5.887 1.00 0.00 H new ATOM 0 HA2 GLY A 50 8.964 -0.288 -6.880 1.00 0.00 H new ATOM 0 HA3 GLY A 50 10.439 0.516 -7.381 1.00 0.00 H new ATOM 432 N HIS A 51 10.257 0.838 -4.217 1.00 0.00 N ATOM 433 CA HIS A 51 10.905 0.573 -2.921 1.00 0.00 C ATOM 434 C HIS A 51 10.418 -0.714 -2.221 1.00 0.00 C ATOM 435 O HIS A 51 11.148 -1.330 -1.445 1.00 0.00 O ATOM 436 CB HIS A 51 10.677 1.787 -2.001 1.00 0.00 C ATOM 437 CG HIS A 51 9.322 1.785 -1.330 1.00 0.00 C ATOM 438 ND1 HIS A 51 8.085 1.803 -1.944 1.00 0.00 N ATOM 439 CD2 HIS A 51 9.103 1.529 -0.004 1.00 0.00 C ATOM 440 CE1 HIS A 51 7.153 1.542 -1.015 1.00 0.00 C ATOM 441 NE2 HIS A 51 7.725 1.376 0.186 1.00 0.00 N ATOM 0 H HIS A 51 9.708 1.698 -4.222 1.00 0.00 H new ATOM 0 HA HIS A 51 11.965 0.415 -3.121 1.00 0.00 H new ATOM 0 HB2 HIS A 51 11.453 1.805 -1.236 1.00 0.00 H new ATOM 0 HB3 HIS A 51 10.784 2.701 -2.585 1.00 0.00 H new ATOM 0 HD1 HIS A 51 7.910 1.983 -2.933 1.00 0.00 H new ATOM 0 HD2 HIS A 51 9.861 1.458 0.762 1.00 0.00 H new ATOM 0 HE1 HIS A 51 6.092 1.475 -1.207 1.00 0.00 H new ATOM 449 N PHE A 52 9.168 -1.116 -2.472 1.00 0.00 N ATOM 450 CA PHE A 52 8.471 -2.183 -1.750 1.00 0.00 C ATOM 451 C PHE A 52 9.171 -3.543 -1.887 1.00 0.00 C ATOM 452 O PHE A 52 9.385 -4.220 -0.882 1.00 0.00 O ATOM 453 CB PHE A 52 7.002 -2.222 -2.204 1.00 0.00 C ATOM 454 CG PHE A 52 6.767 -2.100 -3.701 1.00 0.00 C ATOM 455 CD1 PHE A 52 6.772 -3.243 -4.523 1.00 0.00 C ATOM 456 CD2 PHE A 52 6.537 -0.834 -4.275 1.00 0.00 C ATOM 457 CE1 PHE A 52 6.567 -3.117 -5.909 1.00 0.00 C ATOM 458 CE2 PHE A 52 6.319 -0.711 -5.657 1.00 0.00 C ATOM 459 CZ PHE A 52 6.343 -1.850 -6.477 1.00 0.00 C ATOM 0 H PHE A 52 8.597 -0.695 -3.205 1.00 0.00 H new ATOM 0 HA PHE A 52 8.500 -1.961 -0.683 1.00 0.00 H new ATOM 0 HB2 PHE A 52 6.561 -3.158 -1.861 1.00 0.00 H new ATOM 0 HB3 PHE A 52 6.466 -1.415 -1.705 1.00 0.00 H new ATOM 0 HD1 PHE A 52 6.934 -4.219 -4.089 1.00 0.00 H new ATOM 0 HD2 PHE A 52 6.528 0.046 -3.649 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.582 -3.995 -6.538 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.133 0.261 -6.089 1.00 0.00 H new ATOM 0 HZ PHE A 52 6.190 -1.754 -7.542 1.00 0.00 H new ATOM 469 N SER A 53 9.634 -3.894 -3.092 1.00 0.00 N ATOM 470 CA SER A 53 10.363 -5.139 -3.393 1.00 0.00 C ATOM 471 C SER A 53 11.732 -5.275 -2.697 1.00 0.00 C ATOM 472 O SER A 53 12.357 -6.334 -2.788 1.00 0.00 O ATOM 473 CB SER A 53 10.559 -5.274 -4.909 1.00 0.00 C ATOM 474 OG SER A 53 9.307 -5.250 -5.576 1.00 0.00 O ATOM 0 H SER A 53 9.509 -3.303 -3.914 1.00 0.00 H new ATOM 0 HA SER A 53 9.739 -5.939 -2.995 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.188 -4.462 -5.274 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.079 -6.205 -5.133 1.00 0.00 H new ATOM 0 HG SER A 53 8.732 -4.570 -5.167 1.00 0.00 H new ATOM 480 N LYS A 54 12.197 -4.229 -1.996 1.00 0.00 N ATOM 481 CA LYS A 54 13.447 -4.198 -1.212 1.00 0.00 C ATOM 482 C LYS A 54 13.267 -3.672 0.223 1.00 0.00 C ATOM 483 O LYS A 54 14.254 -3.494 0.938 1.00 0.00 O ATOM 484 CB LYS A 54 14.531 -3.433 -1.999 1.00 0.00 C ATOM 485 CG LYS A 54 14.195 -1.950 -2.243 1.00 0.00 C ATOM 486 CD LYS A 54 15.351 -1.167 -2.881 1.00 0.00 C ATOM 487 CE LYS A 54 15.662 -1.649 -4.304 1.00 0.00 C ATOM 488 NZ LYS A 54 16.772 -0.871 -4.914 1.00 0.00 N ATOM 0 H LYS A 54 11.693 -3.343 -1.957 1.00 0.00 H new ATOM 0 HA LYS A 54 13.776 -5.228 -1.075 1.00 0.00 H new ATOM 0 HB2 LYS A 54 15.474 -3.497 -1.456 1.00 0.00 H new ATOM 0 HB3 LYS A 54 14.683 -3.924 -2.960 1.00 0.00 H new ATOM 0 HG2 LYS A 54 13.319 -1.884 -2.889 1.00 0.00 H new ATOM 0 HG3 LYS A 54 13.928 -1.483 -1.295 1.00 0.00 H new ATOM 0 HD2 LYS A 54 15.100 -0.107 -2.905 1.00 0.00 H new ATOM 0 HD3 LYS A 54 16.242 -1.269 -2.262 1.00 0.00 H new ATOM 0 HE2 LYS A 54 15.927 -2.706 -4.281 1.00 0.00 H new ATOM 0 HE3 LYS A 54 14.770 -1.558 -4.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 16.956 -1.223 -5.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 16.508 0.134 -4.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 17.630 -0.979 -4.336 1.00 0.00 H new ATOM 502 N GLN A 55 12.022 -3.442 0.659 1.00 0.00 N ATOM 503 CA GLN A 55 11.683 -2.983 2.010 1.00 0.00 C ATOM 504 C GLN A 55 10.327 -3.562 2.463 1.00 0.00 C ATOM 505 O GLN A 55 10.291 -4.635 3.066 1.00 0.00 O ATOM 506 CB GLN A 55 11.744 -1.438 2.048 1.00 0.00 C ATOM 507 CG GLN A 55 11.610 -0.873 3.471 1.00 0.00 C ATOM 508 CD GLN A 55 11.607 0.655 3.473 1.00 0.00 C ATOM 509 OE1 GLN A 55 12.639 1.311 3.408 1.00 0.00 O ATOM 510 NE2 GLN A 55 10.451 1.280 3.542 1.00 0.00 N ATOM 0 H GLN A 55 11.203 -3.574 0.066 1.00 0.00 H new ATOM 0 HA GLN A 55 12.411 -3.355 2.731 1.00 0.00 H new ATOM 0 HB2 GLN A 55 12.688 -1.105 1.617 1.00 0.00 H new ATOM 0 HB3 GLN A 55 10.948 -1.032 1.424 1.00 0.00 H new ATOM 0 HG2 GLN A 55 10.688 -1.240 3.923 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.433 -1.236 4.086 1.00 0.00 H new ATOM 0 HE21 GLN A 55 9.584 0.745 3.597 1.00 0.00 H new ATOM 0 HE22 GLN A 55 10.422 2.300 3.541 1.00 0.00 H new ATOM 519 N CYS A 56 9.215 -2.882 2.160 1.00 0.00 N ATOM 520 CA CYS A 56 7.892 -3.125 2.746 1.00 0.00 C ATOM 521 C CYS A 56 7.220 -4.452 2.332 1.00 0.00 C ATOM 522 O CYS A 56 6.284 -4.902 2.997 1.00 0.00 O ATOM 523 CB CYS A 56 7.006 -1.924 2.386 1.00 0.00 C ATOM 524 SG CYS A 56 7.792 -0.408 2.994 1.00 0.00 S ATOM 0 H CYS A 56 9.211 -2.123 1.478 1.00 0.00 H new ATOM 0 HA CYS A 56 8.024 -3.231 3.823 1.00 0.00 H new ATOM 0 HB2 CYS A 56 6.867 -1.869 1.306 1.00 0.00 H new ATOM 0 HB3 CYS A 56 6.017 -2.039 2.829 1.00 0.00 H new ATOM 529 N ARG A 57 7.672 -5.072 1.234 1.00 0.00 N ATOM 530 CA ARG A 57 7.091 -6.281 0.621 1.00 0.00 C ATOM 531 C ARG A 57 8.157 -7.289 0.137 1.00 0.00 C ATOM 532 O ARG A 57 7.838 -8.203 -0.626 1.00 0.00 O ATOM 533 CB ARG A 57 6.142 -5.843 -0.522 1.00 0.00 C ATOM 534 CG ARG A 57 4.821 -6.635 -0.555 1.00 0.00 C ATOM 535 CD ARG A 57 3.636 -5.858 0.044 1.00 0.00 C ATOM 536 NE ARG A 57 3.910 -5.346 1.403 1.00 0.00 N ATOM 537 CZ ARG A 57 3.149 -4.533 2.109 1.00 0.00 C ATOM 538 NH1 ARG A 57 1.968 -4.165 1.715 1.00 0.00 N ATOM 539 NH2 ARG A 57 3.582 -4.061 3.239 1.00 0.00 N ATOM 0 H ARG A 57 8.488 -4.733 0.724 1.00 0.00 H new ATOM 0 HA ARG A 57 6.527 -6.820 1.382 1.00 0.00 H new ATOM 0 HB2 ARG A 57 5.919 -4.782 -0.413 1.00 0.00 H new ATOM 0 HB3 ARG A 57 6.654 -5.964 -1.477 1.00 0.00 H new ATOM 0 HG2 ARG A 57 4.589 -6.901 -1.586 1.00 0.00 H new ATOM 0 HG3 ARG A 57 4.950 -7.568 -0.007 1.00 0.00 H new ATOM 0 HD2 ARG A 57 3.389 -5.022 -0.610 1.00 0.00 H new ATOM 0 HD3 ARG A 57 2.761 -6.508 0.076 1.00 0.00 H new ATOM 0 HE ARG A 57 4.779 -5.654 1.840 1.00 0.00 H new ATOM 0 HH11 ARG A 57 1.597 -4.507 0.829 1.00 0.00 H new ATOM 0 HH12 ARG A 57 1.412 -3.534 2.292 1.00 0.00 H new ATOM 0 HH21 ARG A 57 4.509 -4.319 3.578 1.00 0.00 H new ATOM 0 HH22 ARG A 57 2.995 -3.432 3.787 1.00 0.00 H new ATOM 553 N SER A 58 9.413 -7.104 0.568 1.00 0.00 N ATOM 554 CA SER A 58 10.585 -7.955 0.272 1.00 0.00 C ATOM 555 C SER A 58 10.355 -9.433 0.630 1.00 0.00 C ATOM 556 O SER A 58 9.978 -9.722 1.791 1.00 0.00 O ATOM 557 CB SER A 58 11.804 -7.391 1.006 1.00 0.00 C ATOM 558 OG SER A 58 12.980 -8.028 0.533 1.00 0.00 O ATOM 559 OXT SER A 58 10.529 -10.303 -0.256 1.00 0.00 O ATOM 0 H SER A 58 9.657 -6.314 1.166 1.00 0.00 H new ATOM 0 HA SER A 58 10.757 -7.935 -0.804 1.00 0.00 H new ATOM 0 HB2 SER A 58 11.872 -6.315 0.846 1.00 0.00 H new ATOM 0 HB3 SER A 58 11.700 -7.548 2.080 1.00 0.00 H new ATOM 0 HG SER A 58 13.760 -7.665 1.002 1.00 0.00 H new TER 565 SER A 58 HETATM 566 ZN ZN A1059 -8.470 0.399 3.479 1.00 0.00 ZN HETATM 567 ZN ZN A1060 6.822 1.245 2.030 1.00 0.00 ZN