USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=9 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 51 HIS HE2 : A 51 HIS NE2 : A1060 ZNZN :(H bumps) USER MOD Single : A 22 GLN : amide:sc= -0.547 K(o=-0.55,f=-5.7!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.00748 USER MOD Single : A 25 TYR OH : rot 180:sc= 0.599 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 177:sc= 1.06 (180deg=1.06) USER MOD Single : A 32 HIS : no HD1:sc= -1.72 K(o=-1.7,f=-2.3) 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= 0.425 X(o=0.43,f=0) 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+ 177:sc= 1.8 (180deg=1.7) USER MOD Single : A 48 GLN : amide:sc= 0.895 K(o=0.9,f=-0.057) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -168:sc= 1.14 (180deg=1.02) USER MOD Single : A 55 GLN : amide:sc= 1.09 K(o=1.1,f=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0.0157 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 22 -7.081 -0.279 -6.368 1.00 0.00 N ATOM 2 CA GLN A 22 -6.121 -1.342 -5.979 1.00 0.00 C ATOM 3 C GLN A 22 -6.321 -1.700 -4.508 1.00 0.00 C ATOM 4 O GLN A 22 -6.463 -0.805 -3.681 1.00 0.00 O ATOM 5 CB GLN A 22 -4.660 -0.929 -6.270 1.00 0.00 C ATOM 6 CG GLN A 22 -3.593 -1.989 -5.929 1.00 0.00 C ATOM 7 CD GLN A 22 -3.764 -3.299 -6.698 1.00 0.00 C ATOM 8 OE1 GLN A 22 -4.787 -3.962 -6.617 1.00 0.00 O ATOM 9 NE2 GLN A 22 -2.789 -3.728 -7.466 1.00 0.00 N ATOM 0 HA GLN A 22 -6.319 -2.226 -6.585 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.575 -0.679 -7.328 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.438 -0.021 -5.709 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.605 -1.579 -6.141 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.629 -2.198 -4.860 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.927 -3.188 -7.546 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.893 -4.601 -7.982 1.00 0.00 H new ATOM 20 N THR A 23 -6.364 -2.995 -4.179 1.00 0.00 N ATOM 21 CA THR A 23 -6.721 -3.523 -2.847 1.00 0.00 C ATOM 22 C THR A 23 -5.937 -2.885 -1.694 1.00 0.00 C ATOM 23 O THR A 23 -4.721 -2.709 -1.790 1.00 0.00 O ATOM 24 CB THR A 23 -6.554 -5.053 -2.821 1.00 0.00 C ATOM 25 OG1 THR A 23 -7.206 -5.609 -3.946 1.00 0.00 O ATOM 26 CG2 THR A 23 -7.183 -5.702 -1.589 1.00 0.00 C ATOM 0 H THR A 23 -6.145 -3.732 -4.849 1.00 0.00 H new ATOM 0 HA THR A 23 -7.765 -3.256 -2.686 1.00 0.00 H new ATOM 0 HB THR A 23 -5.481 -5.245 -2.814 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.102 -6.583 -3.936 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.032 -6.781 -1.629 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.715 -5.303 -0.689 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.251 -5.486 -1.569 1.00 0.00 H new ATOM 34 N CYS A 24 -6.632 -2.560 -0.599 1.00 0.00 N ATOM 35 CA CYS A 24 -6.070 -1.979 0.623 1.00 0.00 C ATOM 36 C CYS A 24 -4.965 -2.838 1.269 1.00 0.00 C ATOM 37 O CYS A 24 -5.007 -4.070 1.222 1.00 0.00 O ATOM 38 CB CYS A 24 -7.227 -1.806 1.613 1.00 0.00 C ATOM 39 SG CYS A 24 -6.715 -0.743 2.989 1.00 0.00 S ATOM 0 H CYS A 24 -7.640 -2.700 -0.538 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.595 -1.033 0.363 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.087 -1.369 1.106 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.540 -2.779 1.992 1.00 0.00 H new ATOM 44 N TYR A 25 -4.032 -2.185 1.969 1.00 0.00 N ATOM 45 CA TYR A 25 -3.087 -2.848 2.878 1.00 0.00 C ATOM 46 C TYR A 25 -3.737 -3.495 4.120 1.00 0.00 C ATOM 47 O TYR A 25 -3.095 -4.318 4.776 1.00 0.00 O ATOM 48 CB TYR A 25 -1.980 -1.863 3.296 1.00 0.00 C ATOM 49 CG TYR A 25 -2.279 -0.991 4.509 1.00 0.00 C ATOM 50 CD1 TYR A 25 -3.355 -0.081 4.500 1.00 0.00 C ATOM 51 CD2 TYR A 25 -1.486 -1.117 5.669 1.00 0.00 C ATOM 52 CE1 TYR A 25 -3.642 0.689 5.642 1.00 0.00 C ATOM 53 CE2 TYR A 25 -1.762 -0.336 6.809 1.00 0.00 C ATOM 54 CZ TYR A 25 -2.845 0.568 6.797 1.00 0.00 C ATOM 55 OH TYR A 25 -3.139 1.317 7.895 1.00 0.00 O ATOM 0 H TYR A 25 -3.909 -1.174 1.921 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.661 -3.677 2.314 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -1.073 -2.433 3.499 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.764 -1.211 2.450 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -3.962 0.026 3.613 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.663 -1.816 5.683 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.476 1.375 5.633 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.145 -0.429 7.691 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.497 1.118 8.608 1.00 0.00 H new ATOM 65 N ASN A 26 -4.989 -3.142 4.451 1.00 0.00 N ATOM 66 CA ASN A 26 -5.647 -3.543 5.703 1.00 0.00 C ATOM 67 C ASN A 26 -7.143 -3.895 5.552 1.00 0.00 C ATOM 68 O ASN A 26 -7.587 -4.898 6.115 1.00 0.00 O ATOM 69 CB ASN A 26 -5.434 -2.401 6.713 1.00 0.00 C ATOM 70 CG ASN A 26 -5.944 -2.754 8.099 1.00 0.00 C ATOM 71 OD1 ASN A 26 -7.055 -2.419 8.486 1.00 0.00 O ATOM 72 ND2 ASN A 26 -5.155 -3.445 8.892 1.00 0.00 N ATOM 0 H ASN A 26 -5.578 -2.565 3.851 1.00 0.00 H new ATOM 0 HA ASN A 26 -5.195 -4.472 6.049 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.372 -2.162 6.769 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.944 -1.505 6.358 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -5.470 -3.701 9.828 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.228 -3.725 8.571 1.00 0.00 H new ATOM 79 N CYS A 27 -7.915 -3.117 4.782 1.00 0.00 N ATOM 80 CA CYS A 27 -9.366 -3.288 4.627 1.00 0.00 C ATOM 81 C CYS A 27 -9.767 -4.485 3.735 1.00 0.00 C ATOM 82 O CYS A 27 -10.891 -4.982 3.831 1.00 0.00 O ATOM 83 CB CYS A 27 -9.958 -1.988 4.050 1.00 0.00 C ATOM 84 SG CYS A 27 -9.556 -0.549 5.083 1.00 0.00 S ATOM 0 H CYS A 27 -7.542 -2.337 4.240 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.768 -3.505 5.617 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.575 -1.830 3.042 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -11.040 -2.086 3.968 1.00 0.00 H new ATOM 89 N GLY A 28 -8.883 -4.922 2.829 1.00 0.00 N ATOM 90 CA GLY A 28 -9.150 -5.969 1.830 1.00 0.00 C ATOM 91 C GLY A 28 -10.132 -5.589 0.704 1.00 0.00 C ATOM 92 O GLY A 28 -10.512 -6.456 -0.082 1.00 0.00 O ATOM 0 H GLY A 28 -7.936 -4.548 2.768 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.203 -6.262 1.377 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.541 -6.846 2.346 1.00 0.00 H new ATOM 96 N LYS A 29 -10.567 -4.323 0.615 1.00 0.00 N ATOM 97 CA LYS A 29 -11.462 -3.801 -0.442 1.00 0.00 C ATOM 98 C LYS A 29 -10.658 -3.414 -1.703 1.00 0.00 C ATOM 99 O LYS A 29 -9.773 -2.563 -1.582 1.00 0.00 O ATOM 100 CB LYS A 29 -12.233 -2.571 0.084 1.00 0.00 C ATOM 101 CG LYS A 29 -13.599 -2.854 0.734 1.00 0.00 C ATOM 102 CD LYS A 29 -13.563 -3.653 2.046 1.00 0.00 C ATOM 103 CE LYS A 29 -13.585 -5.171 1.813 1.00 0.00 C ATOM 104 NZ LYS A 29 -13.469 -5.910 3.097 1.00 0.00 N ATOM 0 H LYS A 29 -10.301 -3.609 1.294 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.169 -4.586 -0.711 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.605 -2.059 0.814 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -12.385 -1.881 -0.746 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -14.094 -1.902 0.924 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -14.216 -3.396 0.017 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -12.665 -3.388 2.604 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -14.417 -3.371 2.662 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -14.511 -5.452 1.310 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.765 -5.453 1.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.537 -6.932 2.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.552 -5.697 3.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -14.237 -5.619 3.736 1.00 0.00 H new ATOM 118 N PRO A 30 -10.958 -3.966 -2.901 1.00 0.00 N ATOM 119 CA PRO A 30 -10.317 -3.600 -4.178 1.00 0.00 C ATOM 120 C PRO A 30 -10.347 -2.107 -4.545 1.00 0.00 C ATOM 121 O PRO A 30 -9.406 -1.603 -5.162 1.00 0.00 O ATOM 122 CB PRO A 30 -11.041 -4.422 -5.252 1.00 0.00 C ATOM 123 CG PRO A 30 -11.530 -5.648 -4.493 1.00 0.00 C ATOM 124 CD PRO A 30 -11.876 -5.080 -3.120 1.00 0.00 C ATOM 0 HA PRO A 30 -9.252 -3.815 -4.094 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.869 -3.866 -5.692 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.371 -4.696 -6.067 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -12.397 -6.102 -4.973 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.761 -6.418 -4.430 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -12.912 -4.744 -3.087 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -11.762 -5.838 -2.345 1.00 0.00 H new ATOM 132 N GLY A 31 -11.402 -1.382 -4.150 1.00 0.00 N ATOM 133 CA GLY A 31 -11.647 0.031 -4.494 1.00 0.00 C ATOM 134 C GLY A 31 -10.827 1.055 -3.692 1.00 0.00 C ATOM 135 O GLY A 31 -11.288 2.177 -3.461 1.00 0.00 O ATOM 0 H GLY A 31 -12.136 -1.774 -3.561 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.436 0.171 -5.554 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -12.706 0.245 -4.349 1.00 0.00 H new ATOM 139 N HIS A 32 -9.637 0.671 -3.223 1.00 0.00 N ATOM 140 CA HIS A 32 -8.729 1.545 -2.482 1.00 0.00 C ATOM 141 C HIS A 32 -7.743 2.310 -3.379 1.00 0.00 C ATOM 142 O HIS A 32 -7.488 1.960 -4.535 1.00 0.00 O ATOM 143 CB HIS A 32 -8.025 0.739 -1.380 1.00 0.00 C ATOM 144 CG HIS A 32 -8.794 0.772 -0.091 1.00 0.00 C ATOM 145 ND1 HIS A 32 -10.021 0.199 0.147 1.00 0.00 N ATOM 146 CD2 HIS A 32 -8.410 1.393 1.063 1.00 0.00 C ATOM 147 CE1 HIS A 32 -10.369 0.468 1.418 1.00 0.00 C ATOM 148 NE2 HIS A 32 -9.404 1.180 2.027 1.00 0.00 N ATOM 0 H HIS A 32 -9.273 -0.273 -3.351 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.328 2.327 -2.015 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -7.904 -0.294 -1.705 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.025 1.141 -1.218 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.497 1.952 1.208 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -11.292 0.156 1.884 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -9.397 1.500 2.995 1.00 0.00 H new ATOM 156 N LEU A 33 -7.215 3.394 -2.805 1.00 0.00 N ATOM 157 CA LEU A 33 -6.354 4.416 -3.404 1.00 0.00 C ATOM 158 C LEU A 33 -5.433 4.992 -2.313 1.00 0.00 C ATOM 159 O LEU A 33 -5.684 4.806 -1.119 1.00 0.00 O ATOM 160 CB LEU A 33 -7.235 5.555 -3.975 1.00 0.00 C ATOM 161 CG LEU A 33 -8.128 5.201 -5.179 1.00 0.00 C ATOM 162 CD1 LEU A 33 -9.015 6.397 -5.525 1.00 0.00 C ATOM 163 CD2 LEU A 33 -7.304 4.849 -6.421 1.00 0.00 C ATOM 0 H LEU A 33 -7.396 3.596 -1.822 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.758 3.977 -4.204 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.875 5.925 -3.174 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.582 6.377 -4.266 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.724 4.334 -4.896 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -9.647 6.147 -6.377 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.642 6.645 -4.668 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -8.389 7.253 -5.777 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.974 4.606 -7.246 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -6.682 5.700 -6.698 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.669 3.990 -6.205 1.00 0.00 H new ATOM 175 N SER A 34 -4.434 5.780 -2.715 1.00 0.00 N ATOM 176 CA SER A 34 -3.552 6.575 -1.836 1.00 0.00 C ATOM 177 C SER A 34 -4.272 7.586 -0.920 1.00 0.00 C ATOM 178 O SER A 34 -3.662 8.108 0.016 1.00 0.00 O ATOM 179 CB SER A 34 -2.525 7.313 -2.702 1.00 0.00 C ATOM 180 OG SER A 34 -3.181 8.089 -3.696 1.00 0.00 O ATOM 0 H SER A 34 -4.202 5.891 -3.702 1.00 0.00 H new ATOM 0 HA SER A 34 -3.082 5.860 -1.160 1.00 0.00 H new ATOM 0 HB2 SER A 34 -1.909 7.958 -2.076 1.00 0.00 H new ATOM 0 HB3 SER A 34 -1.856 6.595 -3.175 1.00 0.00 H new ATOM 0 HG SER A 34 -2.513 8.556 -4.240 1.00 0.00 H new ATOM 186 N SER A 35 -5.560 7.849 -1.164 1.00 0.00 N ATOM 187 CA SER A 35 -6.446 8.710 -0.364 1.00 0.00 C ATOM 188 C SER A 35 -7.538 7.940 0.402 1.00 0.00 C ATOM 189 O SER A 35 -8.201 8.517 1.266 1.00 0.00 O ATOM 190 CB SER A 35 -7.104 9.737 -1.292 1.00 0.00 C ATOM 191 OG SER A 35 -7.818 9.077 -2.331 1.00 0.00 O ATOM 0 H SER A 35 -6.041 7.446 -1.968 1.00 0.00 H new ATOM 0 HA SER A 35 -5.824 9.191 0.391 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.782 10.371 -0.721 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.344 10.389 -1.721 1.00 0.00 H new ATOM 0 HG SER A 35 -8.235 9.744 -2.916 1.00 0.00 H new ATOM 197 N GLN A 36 -7.727 6.643 0.120 1.00 0.00 N ATOM 198 CA GLN A 36 -8.715 5.785 0.791 1.00 0.00 C ATOM 199 C GLN A 36 -8.160 5.222 2.119 1.00 0.00 C ATOM 200 O GLN A 36 -8.867 5.218 3.129 1.00 0.00 O ATOM 201 CB GLN A 36 -9.119 4.655 -0.174 1.00 0.00 C ATOM 202 CG GLN A 36 -10.493 4.033 0.137 1.00 0.00 C ATOM 203 CD GLN A 36 -11.640 4.834 -0.476 1.00 0.00 C ATOM 204 OE1 GLN A 36 -12.138 5.796 0.092 1.00 0.00 O ATOM 205 NE2 GLN A 36 -12.101 4.480 -1.661 1.00 0.00 N ATOM 0 H GLN A 36 -7.188 6.152 -0.593 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.595 6.374 1.047 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -9.129 5.045 -1.192 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -8.361 3.873 -0.140 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.522 3.012 -0.242 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.628 3.976 1.217 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -11.696 3.680 -2.148 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -12.862 5.006 -2.090 1.00 0.00 H new ATOM 214 N CYS A 37 -6.873 4.839 2.113 1.00 0.00 N ATOM 215 CA CYS A 37 -6.028 4.491 3.263 1.00 0.00 C ATOM 216 C CYS A 37 -4.581 4.978 3.025 1.00 0.00 C ATOM 217 O CYS A 37 -4.240 5.466 1.944 1.00 0.00 O ATOM 218 CB CYS A 37 -6.040 2.965 3.495 1.00 0.00 C ATOM 219 SG CYS A 37 -7.473 2.460 4.483 1.00 0.00 S ATOM 0 H CYS A 37 -6.358 4.759 1.236 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.427 4.983 4.150 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.058 2.449 2.535 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.123 2.665 4.001 1.00 0.00 H new ATOM 224 N ARG A 38 -3.717 4.803 4.035 1.00 0.00 N ATOM 225 CA ARG A 38 -2.279 5.138 3.995 1.00 0.00 C ATOM 226 C ARG A 38 -1.523 4.501 2.823 1.00 0.00 C ATOM 227 O ARG A 38 -0.618 5.145 2.291 1.00 0.00 O ATOM 228 CB ARG A 38 -1.632 4.769 5.343 1.00 0.00 C ATOM 229 CG ARG A 38 -2.069 5.718 6.477 1.00 0.00 C ATOM 230 CD ARG A 38 -2.467 4.984 7.767 1.00 0.00 C ATOM 231 NE ARG A 38 -3.705 4.190 7.610 1.00 0.00 N ATOM 232 CZ ARG A 38 -4.951 4.631 7.569 1.00 0.00 C ATOM 233 NH1 ARG A 38 -5.254 5.895 7.664 1.00 0.00 N ATOM 234 NH2 ARG A 38 -5.930 3.792 7.412 1.00 0.00 N ATOM 0 H ARG A 38 -4.005 4.412 4.932 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.205 6.212 3.827 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.900 3.745 5.605 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.547 4.799 5.244 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.255 6.409 6.697 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.912 6.318 6.134 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -1.654 4.326 8.072 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.605 5.711 8.567 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.583 3.181 7.523 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.515 6.590 7.775 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.230 6.190 7.627 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.737 2.795 7.321 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.892 4.131 7.380 1.00 0.00 H new ATOM 248 N ALA A 39 -1.905 3.299 2.381 1.00 0.00 N ATOM 249 CA ALA A 39 -1.418 2.674 1.145 1.00 0.00 C ATOM 250 C ALA A 39 -2.342 1.541 0.635 1.00 0.00 C ATOM 251 O ALA A 39 -3.084 0.946 1.423 1.00 0.00 O ATOM 252 CB ALA A 39 -0.018 2.100 1.410 1.00 0.00 C ATOM 0 H ALA A 39 -2.577 2.719 2.884 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.399 3.442 0.371 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.361 1.631 0.502 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.654 2.904 1.711 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.074 1.357 2.206 1.00 0.00 H new ATOM 258 N PRO A 40 -2.249 1.165 -0.658 1.00 0.00 N ATOM 259 CA PRO A 40 -2.665 -0.155 -1.132 1.00 0.00 C ATOM 260 C PRO A 40 -1.693 -1.252 -0.650 1.00 0.00 C ATOM 261 O PRO A 40 -0.597 -0.963 -0.164 1.00 0.00 O ATOM 262 CB PRO A 40 -2.674 -0.032 -2.659 1.00 0.00 C ATOM 263 CG PRO A 40 -1.550 0.966 -2.935 1.00 0.00 C ATOM 264 CD PRO A 40 -1.619 1.916 -1.739 1.00 0.00 C ATOM 0 HA PRO A 40 -3.641 -0.447 -0.745 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.488 -0.992 -3.141 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.634 0.330 -3.028 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.581 0.472 -3.000 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.703 1.493 -3.877 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.623 2.252 -1.451 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.198 2.807 -1.983 1.00 0.00 H new ATOM 272 N LYS A 41 -2.066 -2.526 -0.838 1.00 0.00 N ATOM 273 CA LYS A 41 -1.346 -3.737 -0.380 1.00 0.00 C ATOM 274 C LYS A 41 0.117 -3.857 -0.835 1.00 0.00 C ATOM 275 O LYS A 41 0.885 -4.611 -0.240 1.00 0.00 O ATOM 276 CB LYS A 41 -2.181 -4.969 -0.781 1.00 0.00 C ATOM 277 CG LYS A 41 -1.882 -6.212 0.074 1.00 0.00 C ATOM 278 CD LYS A 41 -2.843 -7.359 -0.281 1.00 0.00 C ATOM 279 CE LYS A 41 -2.678 -8.578 0.640 1.00 0.00 C ATOM 280 NZ LYS A 41 -1.379 -9.277 0.444 1.00 0.00 N ATOM 0 H LYS A 41 -2.923 -2.759 -1.340 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.251 -3.662 0.703 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.240 -4.725 -0.696 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.991 -5.203 -1.828 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.852 -6.531 -0.086 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.978 -5.964 1.131 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.870 -6.999 -0.220 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.673 -7.663 -1.314 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -2.759 -8.257 1.678 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -3.493 -9.278 0.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -1.321 -10.090 1.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -1.309 -9.610 -0.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -0.598 -8.620 0.644 1.00 0.00 H new ATOM 294 N VAL A 42 0.528 -3.090 -1.846 1.00 0.00 N ATOM 295 CA VAL A 42 1.928 -2.900 -2.279 1.00 0.00 C ATOM 296 C VAL A 42 2.848 -2.450 -1.126 1.00 0.00 C ATOM 297 O VAL A 42 4.026 -2.812 -1.101 1.00 0.00 O ATOM 298 CB VAL A 42 1.975 -1.866 -3.430 1.00 0.00 C ATOM 299 CG1 VAL A 42 3.387 -1.658 -3.986 1.00 0.00 C ATOM 300 CG2 VAL A 42 1.081 -2.287 -4.607 1.00 0.00 C ATOM 0 H VAL A 42 -0.129 -2.557 -2.416 1.00 0.00 H new ATOM 0 HA VAL A 42 2.300 -3.865 -2.624 1.00 0.00 H new ATOM 0 HB VAL A 42 1.618 -0.937 -2.986 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.357 -0.923 -4.790 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.042 -1.300 -3.191 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.769 -2.603 -4.373 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.140 -1.537 -5.395 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.419 -3.248 -4.995 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.049 -2.375 -4.267 1.00 0.00 H new ATOM 310 N CYS A 43 2.308 -1.696 -0.162 1.00 0.00 N ATOM 311 CA CYS A 43 3.026 -1.058 0.943 1.00 0.00 C ATOM 312 C CYS A 43 2.131 -0.995 2.210 1.00 0.00 C ATOM 313 O CYS A 43 1.191 -1.774 2.371 1.00 0.00 O ATOM 314 CB CYS A 43 3.468 0.323 0.420 1.00 0.00 C ATOM 315 SG CYS A 43 4.684 1.103 1.513 1.00 0.00 S ATOM 0 H CYS A 43 1.306 -1.506 -0.132 1.00 0.00 H new ATOM 0 HA CYS A 43 3.905 -1.622 1.256 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.894 0.214 -0.577 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.597 0.971 0.325 1.00 0.00 H new ATOM 320 N PHE A 44 2.438 -0.057 3.106 1.00 0.00 N ATOM 321 CA PHE A 44 1.647 0.346 4.272 1.00 0.00 C ATOM 322 C PHE A 44 1.593 1.877 4.470 1.00 0.00 C ATOM 323 O PHE A 44 0.672 2.362 5.131 1.00 0.00 O ATOM 324 CB PHE A 44 2.203 -0.341 5.532 1.00 0.00 C ATOM 325 CG PHE A 44 3.484 0.273 6.072 1.00 0.00 C ATOM 326 CD1 PHE A 44 4.728 -0.030 5.484 1.00 0.00 C ATOM 327 CD2 PHE A 44 3.427 1.185 7.145 1.00 0.00 C ATOM 328 CE1 PHE A 44 5.902 0.579 5.962 1.00 0.00 C ATOM 329 CE2 PHE A 44 4.602 1.794 7.624 1.00 0.00 C ATOM 330 CZ PHE A 44 5.840 1.493 7.029 1.00 0.00 C ATOM 0 H PHE A 44 3.303 0.478 3.033 1.00 0.00 H new ATOM 0 HA PHE A 44 0.620 0.026 4.093 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.443 -0.310 6.313 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.386 -1.392 5.307 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.780 -0.731 4.664 1.00 0.00 H new ATOM 0 HD2 PHE A 44 2.477 1.418 7.602 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.854 0.344 5.509 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.553 2.491 8.447 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.742 1.963 7.391 1.00 0.00 H new ATOM 340 N LYS A 45 2.544 2.646 3.899 1.00 0.00 N ATOM 341 CA LYS A 45 2.631 4.114 4.055 1.00 0.00 C ATOM 342 C LYS A 45 3.394 4.828 2.929 1.00 0.00 C ATOM 343 O LYS A 45 2.846 5.751 2.325 1.00 0.00 O ATOM 344 CB LYS A 45 3.279 4.412 5.424 1.00 0.00 C ATOM 345 CG LYS A 45 3.307 5.909 5.772 1.00 0.00 C ATOM 346 CD LYS A 45 3.900 6.124 7.171 1.00 0.00 C ATOM 347 CE LYS A 45 3.933 7.620 7.512 1.00 0.00 C ATOM 348 NZ LYS A 45 4.499 7.860 8.865 1.00 0.00 N ATOM 0 H LYS A 45 3.282 2.261 3.310 1.00 0.00 H new ATOM 0 HA LYS A 45 1.617 4.510 3.998 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.733 3.876 6.201 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.299 4.027 5.427 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.898 6.449 5.033 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.297 6.317 5.732 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.306 5.588 7.911 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.908 5.712 7.213 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.528 8.150 6.769 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.923 8.028 7.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.506 8.881 9.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.916 7.374 9.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.471 7.493 8.905 1.00 0.00 H new ATOM 362 N CYS A 46 4.637 4.431 2.648 1.00 0.00 N ATOM 363 CA CYS A 46 5.546 5.127 1.729 1.00 0.00 C ATOM 364 C CYS A 46 5.210 4.951 0.231 1.00 0.00 C ATOM 365 O CYS A 46 5.405 5.893 -0.539 1.00 0.00 O ATOM 366 CB CYS A 46 7.003 4.754 2.073 1.00 0.00 C ATOM 367 SG CYS A 46 7.195 3.053 2.686 1.00 0.00 S ATOM 0 H CYS A 46 5.051 3.596 3.062 1.00 0.00 H new ATOM 0 HA CYS A 46 5.407 6.197 1.884 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.621 4.883 1.185 1.00 0.00 H new ATOM 0 HB3 CYS A 46 7.378 5.447 2.826 1.00 0.00 H new ATOM 372 N LYS A 47 4.634 3.804 -0.166 1.00 0.00 N ATOM 373 CA LYS A 47 3.958 3.502 -1.456 1.00 0.00 C ATOM 374 C LYS A 47 4.622 3.980 -2.772 1.00 0.00 C ATOM 375 O LYS A 47 3.939 4.134 -3.785 1.00 0.00 O ATOM 376 CB LYS A 47 2.461 3.878 -1.342 1.00 0.00 C ATOM 377 CG LYS A 47 2.200 5.383 -1.156 1.00 0.00 C ATOM 378 CD LYS A 47 0.705 5.689 -0.995 1.00 0.00 C ATOM 379 CE LYS A 47 0.487 7.108 -0.448 1.00 0.00 C ATOM 380 NZ LYS A 47 0.807 7.195 1.002 1.00 0.00 N ATOM 0 H LYS A 47 4.624 2.992 0.452 1.00 0.00 H new ATOM 0 HA LYS A 47 4.078 2.427 -1.587 1.00 0.00 H new ATOM 0 HB2 LYS A 47 1.944 3.539 -2.240 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.026 3.339 -0.501 1.00 0.00 H new ATOM 0 HG2 LYS A 47 2.740 5.739 -0.279 1.00 0.00 H new ATOM 0 HG3 LYS A 47 2.592 5.928 -2.015 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.204 5.586 -1.957 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.252 4.962 -0.320 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.110 7.811 -1.001 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.549 7.405 -0.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.697 8.178 1.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 0.161 6.581 1.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 1.788 6.887 1.160 1.00 0.00 H new ATOM 394 N GLN A 48 5.942 4.194 -2.790 1.00 0.00 N ATOM 395 CA GLN A 48 6.687 4.608 -3.993 1.00 0.00 C ATOM 396 C GLN A 48 6.729 3.491 -5.071 1.00 0.00 C ATOM 397 O GLN A 48 6.716 2.312 -4.697 1.00 0.00 O ATOM 398 CB GLN A 48 8.114 5.043 -3.607 1.00 0.00 C ATOM 399 CG GLN A 48 8.179 6.212 -2.610 1.00 0.00 C ATOM 400 CD GLN A 48 7.427 7.452 -3.095 1.00 0.00 C ATOM 401 OE1 GLN A 48 7.840 8.142 -4.018 1.00 0.00 O ATOM 402 NE2 GLN A 48 6.293 7.772 -2.512 1.00 0.00 N ATOM 0 H GLN A 48 6.532 4.085 -1.965 1.00 0.00 H new ATOM 0 HA GLN A 48 6.159 5.454 -4.432 1.00 0.00 H new ATOM 0 HB2 GLN A 48 8.637 4.188 -3.179 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.651 5.325 -4.513 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.763 5.892 -1.655 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.222 6.473 -2.432 1.00 0.00 H new ATOM 0 HE21 GLN A 48 5.938 7.205 -1.742 1.00 0.00 H new ATOM 0 HE22 GLN A 48 5.768 8.587 -2.830 1.00 0.00 H new ATOM 411 N PRO A 49 6.826 3.818 -6.380 1.00 0.00 N ATOM 412 CA PRO A 49 6.623 2.886 -7.506 1.00 0.00 C ATOM 413 C PRO A 49 7.390 1.549 -7.526 1.00 0.00 C ATOM 414 O PRO A 49 6.928 0.608 -8.173 1.00 0.00 O ATOM 415 CB PRO A 49 6.962 3.691 -8.767 1.00 0.00 C ATOM 416 CG PRO A 49 6.587 5.116 -8.381 1.00 0.00 C ATOM 417 CD PRO A 49 6.959 5.179 -6.902 1.00 0.00 C ATOM 0 HA PRO A 49 5.594 2.538 -7.419 1.00 0.00 H new ATOM 0 HB2 PRO A 49 8.018 3.608 -9.026 1.00 0.00 H new ATOM 0 HB3 PRO A 49 6.394 3.345 -9.631 1.00 0.00 H new ATOM 0 HG2 PRO A 49 7.138 5.851 -8.968 1.00 0.00 H new ATOM 0 HG3 PRO A 49 5.526 5.311 -8.539 1.00 0.00 H new ATOM 0 HD2 PRO A 49 7.977 5.546 -6.774 1.00 0.00 H new ATOM 0 HD3 PRO A 49 6.303 5.865 -6.366 1.00 0.00 H new ATOM 425 N GLY A 50 8.542 1.441 -6.853 1.00 0.00 N ATOM 426 CA GLY A 50 9.372 0.221 -6.842 1.00 0.00 C ATOM 427 C GLY A 50 10.225 0.005 -5.586 1.00 0.00 C ATOM 428 O GLY A 50 11.109 -0.854 -5.584 1.00 0.00 O ATOM 0 H GLY A 50 8.931 2.201 -6.295 1.00 0.00 H new ATOM 0 HA2 GLY A 50 8.718 -0.642 -6.967 1.00 0.00 H new ATOM 0 HA3 GLY A 50 10.034 0.247 -7.708 1.00 0.00 H new ATOM 432 N HIS A 51 9.999 0.775 -4.518 1.00 0.00 N ATOM 433 CA HIS A 51 10.756 0.677 -3.260 1.00 0.00 C ATOM 434 C HIS A 51 10.496 -0.628 -2.480 1.00 0.00 C ATOM 435 O HIS A 51 11.364 -1.109 -1.748 1.00 0.00 O ATOM 436 CB HIS A 51 10.412 1.888 -2.373 1.00 0.00 C ATOM 437 CG HIS A 51 9.103 1.743 -1.626 1.00 0.00 C ATOM 438 ND1 HIS A 51 7.837 1.634 -2.164 1.00 0.00 N ATOM 439 CD2 HIS A 51 8.988 1.483 -0.287 1.00 0.00 C ATOM 440 CE1 HIS A 51 6.989 1.304 -1.180 1.00 0.00 C ATOM 441 NE2 HIS A 51 7.644 1.201 -0.013 1.00 0.00 N ATOM 0 H HIS A 51 9.276 1.495 -4.499 1.00 0.00 H new ATOM 0 HA HIS A 51 11.813 0.669 -3.525 1.00 0.00 H new ATOM 0 HB2 HIS A 51 11.216 2.040 -1.653 1.00 0.00 H new ATOM 0 HB3 HIS A 51 10.368 2.782 -2.995 1.00 0.00 H new ATOM 0 HD1 HIS A 51 7.589 1.780 -3.143 1.00 0.00 H new ATOM 0 HD2 HIS A 51 9.793 1.494 0.433 1.00 0.00 H new ATOM 0 HE1 HIS A 51 5.929 1.144 -1.308 1.00 0.00 H new ATOM 449 N PHE A 52 9.287 -1.188 -2.610 1.00 0.00 N ATOM 450 CA PHE A 52 8.754 -2.223 -1.720 1.00 0.00 C ATOM 451 C PHE A 52 9.604 -3.498 -1.715 1.00 0.00 C ATOM 452 O PHE A 52 9.922 -4.004 -0.640 1.00 0.00 O ATOM 453 CB PHE A 52 7.278 -2.492 -2.060 1.00 0.00 C ATOM 454 CG PHE A 52 6.983 -2.791 -3.521 1.00 0.00 C ATOM 455 CD1 PHE A 52 6.684 -1.742 -4.413 1.00 0.00 C ATOM 456 CD2 PHE A 52 6.997 -4.119 -3.991 1.00 0.00 C ATOM 457 CE1 PHE A 52 6.413 -2.017 -5.764 1.00 0.00 C ATOM 458 CE2 PHE A 52 6.729 -4.393 -5.343 1.00 0.00 C ATOM 459 CZ PHE A 52 6.438 -3.342 -6.232 1.00 0.00 C ATOM 0 H PHE A 52 8.639 -0.927 -3.354 1.00 0.00 H new ATOM 0 HA PHE A 52 8.805 -1.850 -0.697 1.00 0.00 H new ATOM 0 HB2 PHE A 52 6.933 -3.333 -1.459 1.00 0.00 H new ATOM 0 HB3 PHE A 52 6.691 -1.624 -1.760 1.00 0.00 H new ATOM 0 HD1 PHE A 52 6.663 -0.723 -4.057 1.00 0.00 H new ATOM 0 HD2 PHE A 52 7.214 -4.929 -3.310 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.185 -1.209 -6.444 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.746 -5.412 -5.700 1.00 0.00 H new ATOM 0 HZ PHE A 52 6.234 -3.553 -7.271 1.00 0.00 H new ATOM 469 N SER A 53 10.089 -3.948 -2.873 1.00 0.00 N ATOM 470 CA SER A 53 10.995 -5.106 -3.019 1.00 0.00 C ATOM 471 C SER A 53 12.346 -4.976 -2.286 1.00 0.00 C ATOM 472 O SER A 53 13.120 -5.935 -2.264 1.00 0.00 O ATOM 473 CB SER A 53 11.249 -5.382 -4.508 1.00 0.00 C ATOM 474 OG SER A 53 10.020 -5.563 -5.197 1.00 0.00 O ATOM 0 H SER A 53 9.860 -3.510 -3.765 1.00 0.00 H new ATOM 0 HA SER A 53 10.478 -5.938 -2.541 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.801 -4.552 -4.949 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.869 -6.272 -4.618 1.00 0.00 H new ATOM 0 HG SER A 53 10.199 -5.736 -6.145 1.00 0.00 H new ATOM 480 N LYS A 54 12.636 -3.813 -1.676 1.00 0.00 N ATOM 481 CA LYS A 54 13.849 -3.507 -0.898 1.00 0.00 C ATOM 482 C LYS A 54 13.550 -2.950 0.513 1.00 0.00 C ATOM 483 O LYS A 54 14.487 -2.553 1.209 1.00 0.00 O ATOM 484 CB LYS A 54 14.758 -2.550 -1.702 1.00 0.00 C ATOM 485 CG LYS A 54 15.277 -3.135 -3.032 1.00 0.00 C ATOM 486 CD LYS A 54 14.447 -2.771 -4.276 1.00 0.00 C ATOM 487 CE LYS A 54 14.647 -1.304 -4.680 1.00 0.00 C ATOM 488 NZ LYS A 54 13.931 -0.987 -5.942 1.00 0.00 N ATOM 0 H LYS A 54 11.996 -3.019 -1.715 1.00 0.00 H new ATOM 0 HA LYS A 54 14.372 -4.449 -0.732 1.00 0.00 H new ATOM 0 HB2 LYS A 54 14.206 -1.634 -1.912 1.00 0.00 H new ATOM 0 HB3 LYS A 54 15.611 -2.273 -1.083 1.00 0.00 H new ATOM 0 HG2 LYS A 54 16.301 -2.794 -3.185 1.00 0.00 H new ATOM 0 HG3 LYS A 54 15.313 -4.221 -2.944 1.00 0.00 H new ATOM 0 HD2 LYS A 54 14.730 -3.419 -5.105 1.00 0.00 H new ATOM 0 HD3 LYS A 54 13.391 -2.953 -4.076 1.00 0.00 H new ATOM 0 HE2 LYS A 54 14.288 -0.653 -3.883 1.00 0.00 H new ATOM 0 HE3 LYS A 54 15.711 -1.101 -4.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 14.245 -0.061 -6.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 14.139 -1.718 -6.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 12.907 -0.960 -5.763 1.00 0.00 H new ATOM 502 N GLN A 55 12.281 -2.914 0.951 1.00 0.00 N ATOM 503 CA GLN A 55 11.899 -2.396 2.282 1.00 0.00 C ATOM 504 C GLN A 55 10.605 -3.004 2.868 1.00 0.00 C ATOM 505 O GLN A 55 10.602 -3.424 4.029 1.00 0.00 O ATOM 506 CB GLN A 55 11.756 -0.864 2.187 1.00 0.00 C ATOM 507 CG GLN A 55 11.685 -0.200 3.570 1.00 0.00 C ATOM 508 CD GLN A 55 11.321 1.277 3.463 1.00 0.00 C ATOM 509 OE1 GLN A 55 12.164 2.160 3.369 1.00 0.00 O ATOM 510 NE2 GLN A 55 10.044 1.591 3.467 1.00 0.00 N ATOM 0 H GLN A 55 11.490 -3.242 0.397 1.00 0.00 H new ATOM 0 HA GLN A 55 12.692 -2.691 2.970 1.00 0.00 H new ATOM 0 HB2 GLN A 55 12.601 -0.456 1.633 1.00 0.00 H new ATOM 0 HB3 GLN A 55 10.857 -0.619 1.622 1.00 0.00 H new ATOM 0 HG2 GLN A 55 10.946 -0.714 4.184 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.646 -0.303 4.074 1.00 0.00 H new ATOM 0 HE21 GLN A 55 9.339 0.858 3.545 1.00 0.00 H new ATOM 0 HE22 GLN A 55 9.759 2.567 3.392 1.00 0.00 H new ATOM 519 N CYS A 56 9.519 -3.057 2.086 1.00 0.00 N ATOM 520 CA CYS A 56 8.154 -3.362 2.550 1.00 0.00 C ATOM 521 C CYS A 56 7.627 -4.736 2.063 1.00 0.00 C ATOM 522 O CYS A 56 6.534 -5.168 2.446 1.00 0.00 O ATOM 523 CB CYS A 56 7.227 -2.207 2.122 1.00 0.00 C ATOM 524 SG CYS A 56 7.800 -0.624 2.809 1.00 0.00 S ATOM 0 H CYS A 56 9.565 -2.884 1.082 1.00 0.00 H new ATOM 0 HA CYS A 56 8.172 -3.446 3.637 1.00 0.00 H new ATOM 0 HB2 CYS A 56 7.195 -2.145 1.034 1.00 0.00 H new ATOM 0 HB3 CYS A 56 6.210 -2.408 2.460 1.00 0.00 H new ATOM 529 N ARG A 57 8.406 -5.421 1.216 1.00 0.00 N ATOM 530 CA ARG A 57 8.134 -6.743 0.624 1.00 0.00 C ATOM 531 C ARG A 57 9.406 -7.566 0.340 1.00 0.00 C ATOM 532 O ARG A 57 9.318 -8.663 -0.218 1.00 0.00 O ATOM 533 CB ARG A 57 7.300 -6.527 -0.660 1.00 0.00 C ATOM 534 CG ARG A 57 6.311 -7.659 -1.000 1.00 0.00 C ATOM 535 CD ARG A 57 5.362 -8.044 0.149 1.00 0.00 C ATOM 536 NE ARG A 57 4.795 -6.862 0.832 1.00 0.00 N ATOM 537 CZ ARG A 57 3.668 -6.235 0.563 1.00 0.00 C ATOM 538 NH1 ARG A 57 2.850 -6.620 -0.371 1.00 0.00 N ATOM 539 NH2 ARG A 57 3.327 -5.181 1.242 1.00 0.00 N ATOM 0 H ARG A 57 9.301 -5.045 0.904 1.00 0.00 H new ATOM 0 HA ARG A 57 7.578 -7.337 1.349 1.00 0.00 H new ATOM 0 HB2 ARG A 57 6.741 -5.597 -0.558 1.00 0.00 H new ATOM 0 HB3 ARG A 57 7.983 -6.399 -1.500 1.00 0.00 H new ATOM 0 HG2 ARG A 57 5.715 -7.357 -1.861 1.00 0.00 H new ATOM 0 HG3 ARG A 57 6.877 -8.542 -1.298 1.00 0.00 H new ATOM 0 HD2 ARG A 57 4.551 -8.657 -0.243 1.00 0.00 H new ATOM 0 HD3 ARG A 57 5.902 -8.655 0.873 1.00 0.00 H new ATOM 0 HE ARG A 57 5.343 -6.486 1.606 1.00 0.00 H new ATOM 0 HH11 ARG A 57 3.069 -7.442 -0.934 1.00 0.00 H new ATOM 0 HH12 ARG A 57 1.989 -6.100 -0.541 1.00 0.00 H new ATOM 0 HH21 ARG A 57 3.933 -4.836 1.987 1.00 0.00 H new ATOM 0 HH22 ARG A 57 2.454 -4.699 1.030 1.00 0.00 H new ATOM 553 N SER A 58 10.580 -7.043 0.713 1.00 0.00 N ATOM 554 CA SER A 58 11.900 -7.702 0.661 1.00 0.00 C ATOM 555 C SER A 58 11.968 -9.020 1.447 1.00 0.00 C ATOM 556 O SER A 58 12.566 -9.987 0.923 1.00 0.00 O ATOM 557 CB SER A 58 12.988 -6.729 1.130 1.00 0.00 C ATOM 558 OG SER A 58 12.580 -6.023 2.294 1.00 0.00 O ATOM 559 OXT SER A 58 11.446 -9.083 2.585 1.00 0.00 O ATOM 0 H SER A 58 10.643 -6.094 1.081 1.00 0.00 H new ATOM 0 HA SER A 58 12.071 -7.974 -0.380 1.00 0.00 H new ATOM 0 HB2 SER A 58 13.906 -7.279 1.338 1.00 0.00 H new ATOM 0 HB3 SER A 58 13.214 -6.021 0.333 1.00 0.00 H new ATOM 0 HG SER A 58 13.293 -5.411 2.572 1.00 0.00 H new TER 565 SER A 58 HETATM 566 ZN ZN A1059 -8.293 0.607 3.736 1.00 0.00 ZN HETATM 567 ZN ZN A1060 6.823 1.069 1.875 1.00 0.00 ZN