USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=8 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= -0.739 K(o=-0.74,f=-4.4!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.014 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0.501 K(o=0.5,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= -1.36 K(o=-1.4,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= 0.652 K(o=0.65,f=0) USER MOD Single : A 41 LYS NZ :NH3+ -111:sc= 0.0291 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 155:sc= 2.19 (180deg=1.35) USER MOD Single : A 48 GLN : amide:sc= 0.867 K(o=0.87,f=-0.075) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 GLN : amide:sc= 1.17 K(o=1.2,f=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 22 -6.895 -0.510 -6.408 1.00 0.00 N ATOM 2 CA GLN A 22 -5.860 -1.431 -5.872 1.00 0.00 C ATOM 3 C GLN A 22 -6.175 -1.764 -4.417 1.00 0.00 C ATOM 4 O GLN A 22 -6.345 -0.854 -3.610 1.00 0.00 O ATOM 5 CB GLN A 22 -4.434 -0.845 -5.978 1.00 0.00 C ATOM 6 CG GLN A 22 -3.854 -0.807 -7.406 1.00 0.00 C ATOM 7 CD GLN A 22 -3.532 -2.188 -7.982 1.00 0.00 C ATOM 8 OE1 GLN A 22 -4.105 -3.205 -7.615 1.00 0.00 O ATOM 9 NE2 GLN A 22 -2.604 -2.288 -8.906 1.00 0.00 N ATOM 0 HA GLN A 22 -5.883 -2.336 -6.480 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.442 0.169 -5.578 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -3.767 -1.432 -5.346 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.565 -0.307 -8.063 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -2.945 -0.205 -7.403 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.113 -1.454 -9.228 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.375 -3.200 -9.302 1.00 0.00 H new ATOM 20 N THR A 23 -6.284 -3.050 -4.074 1.00 0.00 N ATOM 21 CA THR A 23 -6.720 -3.540 -2.750 1.00 0.00 C ATOM 22 C THR A 23 -5.972 -2.891 -1.579 1.00 0.00 C ATOM 23 O THR A 23 -4.750 -2.738 -1.623 1.00 0.00 O ATOM 24 CB THR A 23 -6.583 -5.072 -2.683 1.00 0.00 C ATOM 25 OG1 THR A 23 -7.166 -5.638 -3.841 1.00 0.00 O ATOM 26 CG2 THR A 23 -7.308 -5.690 -1.487 1.00 0.00 C ATOM 0 H THR A 23 -6.067 -3.806 -4.723 1.00 0.00 H new ATOM 0 HA THR A 23 -7.766 -3.252 -2.643 1.00 0.00 H new ATOM 0 HB THR A 23 -5.517 -5.281 -2.596 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.081 -6.614 -3.806 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.172 -6.771 -1.498 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.898 -5.282 -0.563 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.371 -5.457 -1.546 1.00 0.00 H new ATOM 34 N CYS A 24 -6.712 -2.515 -0.529 1.00 0.00 N ATOM 35 CA CYS A 24 -6.200 -1.875 0.686 1.00 0.00 C ATOM 36 C CYS A 24 -5.078 -2.669 1.384 1.00 0.00 C ATOM 37 O CYS A 24 -5.092 -3.903 1.394 1.00 0.00 O ATOM 38 CB CYS A 24 -7.386 -1.721 1.643 1.00 0.00 C ATOM 39 SG CYS A 24 -6.937 -0.603 2.995 1.00 0.00 S ATOM 0 H CYS A 24 -7.722 -2.654 -0.503 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.756 -0.920 0.407 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.250 -1.330 1.106 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.672 -2.694 2.042 1.00 0.00 H new ATOM 44 N TYR A 25 -4.169 -1.964 2.068 1.00 0.00 N ATOM 45 CA TYR A 25 -3.225 -2.579 3.009 1.00 0.00 C ATOM 46 C TYR A 25 -3.892 -3.269 4.219 1.00 0.00 C ATOM 47 O TYR A 25 -3.272 -4.128 4.852 1.00 0.00 O ATOM 48 CB TYR A 25 -2.162 -1.558 3.457 1.00 0.00 C ATOM 49 CG TYR A 25 -2.500 -0.716 4.679 1.00 0.00 C ATOM 50 CD1 TYR A 25 -3.636 0.119 4.698 1.00 0.00 C ATOM 51 CD2 TYR A 25 -1.680 -0.801 5.823 1.00 0.00 C ATOM 52 CE1 TYR A 25 -3.973 0.833 5.867 1.00 0.00 C ATOM 53 CE2 TYR A 25 -1.998 -0.068 6.982 1.00 0.00 C ATOM 54 CZ TYR A 25 -3.154 0.739 7.012 1.00 0.00 C ATOM 55 OH TYR A 25 -3.481 1.402 8.155 1.00 0.00 O ATOM 0 H TYR A 25 -4.067 -0.953 1.985 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.737 -3.384 2.460 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -1.236 -2.096 3.659 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.963 -0.885 2.623 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.250 0.212 3.815 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.803 -1.432 5.810 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.858 1.452 5.886 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.356 -0.124 7.849 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.806 1.222 8.842 1.00 0.00 H new ATOM 65 N ASN A 26 -5.154 -2.929 4.518 1.00 0.00 N ATOM 66 CA ASN A 26 -5.872 -3.324 5.736 1.00 0.00 C ATOM 67 C ASN A 26 -7.303 -3.835 5.467 1.00 0.00 C ATOM 68 O ASN A 26 -7.692 -4.882 5.987 1.00 0.00 O ATOM 69 CB ASN A 26 -5.895 -2.088 6.656 1.00 0.00 C ATOM 70 CG ASN A 26 -6.757 -2.285 7.893 1.00 0.00 C ATOM 71 OD1 ASN A 26 -6.332 -2.850 8.891 1.00 0.00 O ATOM 72 ND2 ASN A 26 -7.994 -1.836 7.869 1.00 0.00 N ATOM 0 H ASN A 26 -5.721 -2.352 3.897 1.00 0.00 H new ATOM 0 HA ASN A 26 -5.357 -4.166 6.199 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.876 -1.852 6.963 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -6.266 -1.230 6.094 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.597 -1.959 8.682 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.349 -1.365 7.037 1.00 0.00 H new ATOM 79 N CYS A 27 -8.086 -3.100 4.669 1.00 0.00 N ATOM 80 CA CYS A 27 -9.537 -3.275 4.542 1.00 0.00 C ATOM 81 C CYS A 27 -9.969 -4.447 3.625 1.00 0.00 C ATOM 82 O CYS A 27 -11.152 -4.791 3.588 1.00 0.00 O ATOM 83 CB CYS A 27 -10.131 -1.942 4.054 1.00 0.00 C ATOM 84 SG CYS A 27 -9.640 -0.568 5.142 1.00 0.00 S ATOM 0 H CYS A 27 -7.720 -2.351 4.081 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.924 -3.549 5.524 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.796 -1.742 3.036 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -11.218 -2.015 4.023 1.00 0.00 H new ATOM 89 N GLY A 28 -9.037 -5.052 2.875 1.00 0.00 N ATOM 90 CA GLY A 28 -9.305 -6.174 1.961 1.00 0.00 C ATOM 91 C GLY A 28 -10.296 -5.859 0.826 1.00 0.00 C ATOM 92 O GLY A 28 -11.027 -6.748 0.383 1.00 0.00 O ATOM 0 H GLY A 28 -8.057 -4.771 2.886 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.362 -6.499 1.521 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.692 -7.012 2.541 1.00 0.00 H new ATOM 96 N LYS A 29 -10.338 -4.599 0.369 1.00 0.00 N ATOM 97 CA LYS A 29 -11.347 -4.048 -0.555 1.00 0.00 C ATOM 98 C LYS A 29 -10.670 -3.469 -1.817 1.00 0.00 C ATOM 99 O LYS A 29 -9.911 -2.506 -1.675 1.00 0.00 O ATOM 100 CB LYS A 29 -12.159 -2.995 0.228 1.00 0.00 C ATOM 101 CG LYS A 29 -13.313 -2.338 -0.548 1.00 0.00 C ATOM 102 CD LYS A 29 -14.475 -3.305 -0.820 1.00 0.00 C ATOM 103 CE LYS A 29 -15.639 -2.559 -1.488 1.00 0.00 C ATOM 104 NZ LYS A 29 -16.804 -3.454 -1.716 1.00 0.00 N ATOM 0 H LYS A 29 -9.642 -3.905 0.643 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.023 -4.824 -0.915 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.567 -3.467 1.121 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.478 -2.213 0.564 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -13.683 -1.482 0.016 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.935 -1.955 -1.496 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.138 -4.119 -1.462 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -14.810 -3.755 0.115 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -15.941 -1.720 -0.862 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -15.307 -2.143 -2.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -17.571 -2.917 -2.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -16.521 -4.241 -2.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -17.136 -3.831 -0.805 1.00 0.00 H new ATOM 118 N PRO A 30 -10.903 -4.025 -3.028 1.00 0.00 N ATOM 119 CA PRO A 30 -10.247 -3.619 -4.285 1.00 0.00 C ATOM 120 C PRO A 30 -10.286 -2.123 -4.641 1.00 0.00 C ATOM 121 O PRO A 30 -9.331 -1.612 -5.227 1.00 0.00 O ATOM 122 CB PRO A 30 -10.925 -4.441 -5.386 1.00 0.00 C ATOM 123 CG PRO A 30 -11.329 -5.720 -4.664 1.00 0.00 C ATOM 124 CD PRO A 30 -11.708 -5.220 -3.273 1.00 0.00 C ATOM 0 HA PRO A 30 -9.179 -3.807 -4.171 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.789 -3.923 -5.802 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.246 -4.643 -6.214 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -12.165 -6.216 -5.157 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.510 -6.439 -4.626 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -12.772 -4.989 -3.221 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -11.510 -5.982 -2.519 1.00 0.00 H new ATOM 132 N GLY A 31 -11.356 -1.412 -4.269 1.00 0.00 N ATOM 133 CA GLY A 31 -11.602 0.006 -4.591 1.00 0.00 C ATOM 134 C GLY A 31 -10.778 1.021 -3.785 1.00 0.00 C ATOM 135 O GLY A 31 -11.243 2.135 -3.526 1.00 0.00 O ATOM 0 H GLY A 31 -12.107 -1.821 -3.713 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.399 0.160 -5.651 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -12.660 0.218 -4.435 1.00 0.00 H new ATOM 139 N HIS A 32 -9.573 0.642 -3.353 1.00 0.00 N ATOM 140 CA HIS A 32 -8.648 1.493 -2.607 1.00 0.00 C ATOM 141 C HIS A 32 -7.554 2.114 -3.491 1.00 0.00 C ATOM 142 O HIS A 32 -7.332 1.732 -4.643 1.00 0.00 O ATOM 143 CB HIS A 32 -8.071 0.704 -1.422 1.00 0.00 C ATOM 144 CG HIS A 32 -8.955 0.759 -0.206 1.00 0.00 C ATOM 145 ND1 HIS A 32 -10.167 0.133 -0.049 1.00 0.00 N ATOM 146 CD2 HIS A 32 -8.676 1.399 0.969 1.00 0.00 C ATOM 147 CE1 HIS A 32 -10.614 0.391 1.193 1.00 0.00 C ATOM 148 NE2 HIS A 32 -9.722 1.141 1.866 1.00 0.00 N ATOM 0 H HIS A 32 -9.204 -0.295 -3.519 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.207 2.345 -2.220 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -7.929 -0.336 -1.717 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.088 1.101 -1.170 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.801 1.999 1.171 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -11.556 0.045 1.594 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -9.793 1.458 2.833 1.00 0.00 H new ATOM 156 N LEU A 33 -6.894 3.120 -2.916 1.00 0.00 N ATOM 157 CA LEU A 33 -5.855 3.973 -3.490 1.00 0.00 C ATOM 158 C LEU A 33 -4.946 4.468 -2.354 1.00 0.00 C ATOM 159 O LEU A 33 -5.306 4.373 -1.176 1.00 0.00 O ATOM 160 CB LEU A 33 -6.517 5.195 -4.174 1.00 0.00 C ATOM 161 CG LEU A 33 -7.322 4.919 -5.458 1.00 0.00 C ATOM 162 CD1 LEU A 33 -7.980 6.215 -5.932 1.00 0.00 C ATOM 163 CD2 LEU A 33 -6.436 4.396 -6.592 1.00 0.00 C ATOM 0 H LEU A 33 -7.092 3.381 -1.950 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.274 3.413 -4.223 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.181 5.670 -3.452 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -5.735 5.917 -4.411 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.066 4.159 -5.217 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -8.550 6.022 -6.841 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -8.649 6.588 -5.156 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -7.211 6.960 -6.137 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.046 4.215 -7.477 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -5.669 5.135 -6.825 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -5.961 3.465 -6.283 1.00 0.00 H new ATOM 175 N SER A 34 -3.831 5.108 -2.711 1.00 0.00 N ATOM 176 CA SER A 34 -2.918 5.840 -1.812 1.00 0.00 C ATOM 177 C SER A 34 -3.556 6.981 -0.994 1.00 0.00 C ATOM 178 O SER A 34 -2.873 7.587 -0.166 1.00 0.00 O ATOM 179 CB SER A 34 -1.757 6.398 -2.647 1.00 0.00 C ATOM 180 OG SER A 34 -1.048 5.325 -3.246 1.00 0.00 O ATOM 0 H SER A 34 -3.519 5.135 -3.682 1.00 0.00 H new ATOM 0 HA SER A 34 -2.588 5.115 -1.068 1.00 0.00 H new ATOM 0 HB2 SER A 34 -2.138 7.071 -3.416 1.00 0.00 H new ATOM 0 HB3 SER A 34 -1.088 6.982 -2.015 1.00 0.00 H new ATOM 0 HG SER A 34 -0.308 5.680 -3.781 1.00 0.00 H new ATOM 186 N SER A 35 -4.844 7.271 -1.208 1.00 0.00 N ATOM 187 CA SER A 35 -5.651 8.284 -0.504 1.00 0.00 C ATOM 188 C SER A 35 -6.961 7.739 0.098 1.00 0.00 C ATOM 189 O SER A 35 -7.590 8.429 0.904 1.00 0.00 O ATOM 190 CB SER A 35 -5.970 9.423 -1.479 1.00 0.00 C ATOM 191 OG SER A 35 -6.655 8.915 -2.619 1.00 0.00 O ATOM 0 H SER A 35 -5.386 6.778 -1.918 1.00 0.00 H new ATOM 0 HA SER A 35 -5.055 8.632 0.340 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.583 10.176 -0.983 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.048 9.916 -1.789 1.00 0.00 H new ATOM 0 HG SER A 35 -6.856 9.651 -3.235 1.00 0.00 H new ATOM 197 N GLN A 36 -7.375 6.507 -0.242 1.00 0.00 N ATOM 198 CA GLN A 36 -8.537 5.838 0.372 1.00 0.00 C ATOM 199 C GLN A 36 -8.198 5.342 1.795 1.00 0.00 C ATOM 200 O GLN A 36 -9.001 5.499 2.719 1.00 0.00 O ATOM 201 CB GLN A 36 -8.976 4.669 -0.531 1.00 0.00 C ATOM 202 CG GLN A 36 -10.394 4.146 -0.229 1.00 0.00 C ATOM 203 CD GLN A 36 -11.479 4.991 -0.892 1.00 0.00 C ATOM 204 OE1 GLN A 36 -11.900 6.024 -0.385 1.00 0.00 O ATOM 205 NE2 GLN A 36 -11.970 4.600 -2.050 1.00 0.00 N ATOM 0 H GLN A 36 -6.911 5.943 -0.954 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.358 6.549 0.464 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -8.932 4.990 -1.572 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -8.266 3.850 -0.419 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.479 3.115 -0.573 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.553 4.136 0.849 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -11.630 3.742 -2.485 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -12.690 5.155 -2.512 1.00 0.00 H new ATOM 214 N CYS A 37 -6.971 4.831 1.956 1.00 0.00 N ATOM 215 CA CYS A 37 -6.277 4.522 3.210 1.00 0.00 C ATOM 216 C CYS A 37 -4.808 4.989 3.113 1.00 0.00 C ATOM 217 O CYS A 37 -4.395 5.570 2.103 1.00 0.00 O ATOM 218 CB CYS A 37 -6.379 3.011 3.507 1.00 0.00 C ATOM 219 SG CYS A 37 -7.963 2.623 4.299 1.00 0.00 S ATOM 0 H CYS A 37 -6.392 4.605 1.147 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.747 5.053 4.038 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.281 2.445 2.581 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.558 2.706 4.155 1.00 0.00 H new ATOM 224 N ARG A 38 -4.010 4.728 4.160 1.00 0.00 N ATOM 225 CA ARG A 38 -2.582 5.089 4.236 1.00 0.00 C ATOM 226 C ARG A 38 -1.779 4.579 3.032 1.00 0.00 C ATOM 227 O ARG A 38 -0.918 5.309 2.543 1.00 0.00 O ATOM 228 CB ARG A 38 -1.949 4.580 5.546 1.00 0.00 C ATOM 229 CG ARG A 38 -2.309 5.340 6.836 1.00 0.00 C ATOM 230 CD ARG A 38 -3.727 5.107 7.384 1.00 0.00 C ATOM 231 NE ARG A 38 -4.723 6.032 6.803 1.00 0.00 N ATOM 232 CZ ARG A 38 -6.030 5.848 6.722 1.00 0.00 C ATOM 233 NH1 ARG A 38 -6.609 4.769 7.162 1.00 0.00 N ATOM 234 NH2 ARG A 38 -6.788 6.750 6.170 1.00 0.00 N ATOM 0 H ARG A 38 -4.345 4.250 4.996 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.541 6.178 4.220 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -2.234 3.536 5.677 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.865 4.603 5.430 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.592 5.063 7.609 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.183 6.407 6.652 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -4.028 4.080 7.177 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -3.717 5.224 8.468 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.363 6.908 6.423 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -6.051 4.028 7.587 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -7.620 4.664 7.082 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.375 7.605 5.797 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.796 6.602 6.110 1.00 0.00 H new ATOM 248 N ALA A 39 -2.093 3.381 2.529 1.00 0.00 N ATOM 249 CA ALA A 39 -1.569 2.808 1.286 1.00 0.00 C ATOM 250 C ALA A 39 -2.473 1.665 0.753 1.00 0.00 C ATOM 251 O ALA A 39 -3.237 1.076 1.527 1.00 0.00 O ATOM 252 CB ALA A 39 -0.160 2.262 1.569 1.00 0.00 C ATOM 0 H ALA A 39 -2.749 2.757 2.999 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.543 3.585 0.522 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.252 1.829 0.658 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.483 3.074 1.909 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.215 1.495 2.342 1.00 0.00 H new ATOM 258 N PRO A 40 -2.355 1.278 -0.534 1.00 0.00 N ATOM 259 CA PRO A 40 -2.751 -0.053 -1.002 1.00 0.00 C ATOM 260 C PRO A 40 -1.764 -1.128 -0.500 1.00 0.00 C ATOM 261 O PRO A 40 -0.672 -0.808 -0.025 1.00 0.00 O ATOM 262 CB PRO A 40 -2.750 0.061 -2.531 1.00 0.00 C ATOM 263 CG PRO A 40 -1.630 1.064 -2.803 1.00 0.00 C ATOM 264 CD PRO A 40 -1.711 2.022 -1.613 1.00 0.00 C ATOM 0 HA PRO A 40 -3.726 -0.360 -0.624 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.555 -0.900 -3.007 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.709 0.415 -2.909 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.658 0.574 -2.859 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.779 1.585 -3.749 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.718 2.358 -1.315 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.285 2.913 -1.869 1.00 0.00 H new ATOM 272 N LYS A 41 -2.111 -2.416 -0.648 1.00 0.00 N ATOM 273 CA LYS A 41 -1.360 -3.590 -0.142 1.00 0.00 C ATOM 274 C LYS A 41 0.100 -3.698 -0.605 1.00 0.00 C ATOM 275 O LYS A 41 0.888 -4.416 0.011 1.00 0.00 O ATOM 276 CB LYS A 41 -2.165 -4.867 -0.471 1.00 0.00 C ATOM 277 CG LYS A 41 -1.796 -6.131 0.332 1.00 0.00 C ATOM 278 CD LYS A 41 -2.009 -5.968 1.844 1.00 0.00 C ATOM 279 CE LYS A 41 -1.805 -7.291 2.588 1.00 0.00 C ATOM 280 NZ LYS A 41 -2.025 -7.124 4.050 1.00 0.00 N ATOM 0 H LYS A 41 -2.960 -2.686 -1.145 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.263 -3.458 0.936 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.222 -4.656 -0.311 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.041 -5.086 -1.531 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -2.395 -6.969 -0.025 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -0.752 -6.382 0.143 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -1.316 -5.221 2.231 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.016 -5.596 2.032 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -2.493 -8.041 2.197 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -0.795 -7.660 2.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -1.120 -7.227 4.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.419 -6.180 4.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.691 -7.849 4.386 1.00 0.00 H new ATOM 294 N VAL A 42 0.484 -2.954 -1.643 1.00 0.00 N ATOM 295 CA VAL A 42 1.876 -2.719 -2.079 1.00 0.00 C ATOM 296 C VAL A 42 2.787 -2.260 -0.922 1.00 0.00 C ATOM 297 O VAL A 42 3.964 -2.619 -0.886 1.00 0.00 O ATOM 298 CB VAL A 42 1.890 -1.665 -3.210 1.00 0.00 C ATOM 299 CG1 VAL A 42 3.291 -1.430 -3.780 1.00 0.00 C ATOM 300 CG2 VAL A 42 0.987 -2.071 -4.385 1.00 0.00 C ATOM 0 H VAL A 42 -0.193 -2.473 -2.235 1.00 0.00 H new ATOM 0 HA VAL A 42 2.272 -3.668 -2.442 1.00 0.00 H new ATOM 0 HB VAL A 42 1.523 -0.751 -2.742 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.241 -0.681 -4.570 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.952 -1.078 -2.988 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.679 -2.363 -4.188 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.027 -1.302 -5.157 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.332 -3.019 -4.799 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -0.039 -2.180 -4.034 1.00 0.00 H new ATOM 310 N CYS A 43 2.237 -1.501 0.032 1.00 0.00 N ATOM 311 CA CYS A 43 2.942 -0.870 1.147 1.00 0.00 C ATOM 312 C CYS A 43 2.023 -0.761 2.391 1.00 0.00 C ATOM 313 O CYS A 43 1.023 -1.470 2.521 1.00 0.00 O ATOM 314 CB CYS A 43 3.435 0.495 0.625 1.00 0.00 C ATOM 315 SG CYS A 43 4.675 1.227 1.725 1.00 0.00 S ATOM 0 H CYS A 43 1.237 -1.302 0.046 1.00 0.00 H new ATOM 0 HA CYS A 43 3.794 -1.461 1.484 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.860 0.371 -0.371 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.588 1.175 0.528 1.00 0.00 H new ATOM 320 N PHE A 44 2.377 0.142 3.303 1.00 0.00 N ATOM 321 CA PHE A 44 1.597 0.593 4.458 1.00 0.00 C ATOM 322 C PHE A 44 1.690 2.118 4.693 1.00 0.00 C ATOM 323 O PHE A 44 0.860 2.661 5.424 1.00 0.00 O ATOM 324 CB PHE A 44 2.056 -0.172 5.711 1.00 0.00 C ATOM 325 CG PHE A 44 3.414 0.255 6.244 1.00 0.00 C ATOM 326 CD1 PHE A 44 4.598 -0.218 5.647 1.00 0.00 C ATOM 327 CD2 PHE A 44 3.493 1.159 7.322 1.00 0.00 C ATOM 328 CE1 PHE A 44 5.850 0.215 6.117 1.00 0.00 C ATOM 329 CE2 PHE A 44 4.746 1.591 7.796 1.00 0.00 C ATOM 330 CZ PHE A 44 5.925 1.122 7.190 1.00 0.00 C ATOM 0 H PHE A 44 3.281 0.612 3.252 1.00 0.00 H new ATOM 0 HA PHE A 44 0.549 0.380 4.248 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.312 -0.038 6.497 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.088 -1.237 5.481 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.544 -0.916 4.825 1.00 0.00 H new ATOM 0 HD2 PHE A 44 2.588 1.522 7.787 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.755 -0.149 5.654 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.802 2.282 8.624 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.887 1.458 7.548 1.00 0.00 H new ATOM 340 N LYS A 45 2.674 2.816 4.089 1.00 0.00 N ATOM 341 CA LYS A 45 2.931 4.255 4.308 1.00 0.00 C ATOM 342 C LYS A 45 3.683 4.934 3.152 1.00 0.00 C ATOM 343 O LYS A 45 3.158 5.878 2.561 1.00 0.00 O ATOM 344 CB LYS A 45 3.710 4.406 5.632 1.00 0.00 C ATOM 345 CG LYS A 45 3.984 5.867 6.023 1.00 0.00 C ATOM 346 CD LYS A 45 4.724 5.938 7.367 1.00 0.00 C ATOM 347 CE LYS A 45 5.001 7.397 7.744 1.00 0.00 C ATOM 348 NZ LYS A 45 5.725 7.500 9.039 1.00 0.00 N ATOM 0 H LYS A 45 3.322 2.390 3.426 1.00 0.00 H new ATOM 0 HA LYS A 45 1.969 4.764 4.358 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.147 3.924 6.432 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.659 3.877 5.547 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.579 6.351 5.248 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.043 6.413 6.090 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.127 5.461 8.144 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.662 5.387 7.303 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.590 7.871 6.959 1.00 0.00 H new ATOM 0 HE3 LYS A 45 4.059 7.942 7.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.896 8.501 9.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.152 7.070 9.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.635 7.001 8.969 1.00 0.00 H new ATOM 362 N CYS A 46 4.898 4.478 2.840 1.00 0.00 N ATOM 363 CA CYS A 46 5.827 5.114 1.895 1.00 0.00 C ATOM 364 C CYS A 46 5.406 5.008 0.412 1.00 0.00 C ATOM 365 O CYS A 46 5.636 5.953 -0.343 1.00 0.00 O ATOM 366 CB CYS A 46 7.261 4.599 2.147 1.00 0.00 C ATOM 367 SG CYS A 46 7.343 2.973 2.961 1.00 0.00 S ATOM 0 H CYS A 46 5.278 3.626 3.251 1.00 0.00 H new ATOM 0 HA CYS A 46 5.796 6.186 2.092 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.786 4.541 1.194 1.00 0.00 H new ATOM 0 HB3 CYS A 46 7.793 5.326 2.761 1.00 0.00 H new ATOM 372 N LYS A 47 4.740 3.910 0.020 1.00 0.00 N ATOM 373 CA LYS A 47 3.968 3.673 -1.230 1.00 0.00 C ATOM 374 C LYS A 47 4.553 4.169 -2.574 1.00 0.00 C ATOM 375 O LYS A 47 3.805 4.379 -3.529 1.00 0.00 O ATOM 376 CB LYS A 47 2.498 4.078 -0.981 1.00 0.00 C ATOM 377 CG LYS A 47 2.255 5.593 -0.842 1.00 0.00 C ATOM 378 CD LYS A 47 0.965 5.872 -0.066 1.00 0.00 C ATOM 379 CE LYS A 47 0.854 7.369 0.251 1.00 0.00 C ATOM 380 NZ LYS A 47 -0.326 7.659 1.102 1.00 0.00 N ATOM 0 H LYS A 47 4.721 3.084 0.619 1.00 0.00 H new ATOM 0 HA LYS A 47 4.047 2.603 -1.421 1.00 0.00 H new ATOM 0 HB2 LYS A 47 1.889 3.701 -1.803 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.150 3.585 -0.074 1.00 0.00 H new ATOM 0 HG2 LYS A 47 3.099 6.055 -0.330 1.00 0.00 H new ATOM 0 HG3 LYS A 47 2.195 6.048 -1.831 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.103 5.551 -0.651 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.955 5.295 0.859 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.760 7.703 0.757 1.00 0.00 H new ATOM 0 HE3 LYS A 47 0.781 7.934 -0.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -0.161 8.536 1.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -1.168 7.773 0.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -0.478 6.872 1.765 1.00 0.00 H new ATOM 394 N GLN A 48 5.877 4.326 -2.683 1.00 0.00 N ATOM 395 CA GLN A 48 6.561 4.709 -3.931 1.00 0.00 C ATOM 396 C GLN A 48 6.513 3.579 -4.993 1.00 0.00 C ATOM 397 O GLN A 48 6.476 2.406 -4.607 1.00 0.00 O ATOM 398 CB GLN A 48 8.019 5.108 -3.636 1.00 0.00 C ATOM 399 CG GLN A 48 8.185 6.271 -2.643 1.00 0.00 C ATOM 400 CD GLN A 48 7.408 7.521 -3.055 1.00 0.00 C ATOM 401 OE1 GLN A 48 7.740 8.208 -4.012 1.00 0.00 O ATOM 402 NE2 GLN A 48 6.339 7.855 -2.365 1.00 0.00 N ATOM 0 H GLN A 48 6.515 4.190 -1.899 1.00 0.00 H new ATOM 0 HA GLN A 48 6.030 5.566 -4.347 1.00 0.00 H new ATOM 0 HB2 GLN A 48 8.546 4.238 -3.245 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.503 5.379 -4.574 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.850 5.950 -1.656 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.243 6.519 -2.556 1.00 0.00 H new ATOM 0 HE21 GLN A 48 6.051 7.291 -1.565 1.00 0.00 H new ATOM 0 HE22 GLN A 48 5.798 8.678 -2.630 1.00 0.00 H new ATOM 411 N PRO A 49 6.570 3.889 -6.310 1.00 0.00 N ATOM 412 CA PRO A 49 6.318 2.947 -7.417 1.00 0.00 C ATOM 413 C PRO A 49 7.080 1.607 -7.456 1.00 0.00 C ATOM 414 O PRO A 49 6.606 0.676 -8.110 1.00 0.00 O ATOM 415 CB PRO A 49 6.602 3.736 -8.699 1.00 0.00 C ATOM 416 CG PRO A 49 6.259 5.168 -8.313 1.00 0.00 C ATOM 417 CD PRO A 49 6.702 5.241 -6.854 1.00 0.00 C ATOM 0 HA PRO A 49 5.292 2.604 -7.282 1.00 0.00 H new ATOM 0 HB2 PRO A 49 7.643 3.641 -9.007 1.00 0.00 H new ATOM 0 HB3 PRO A 49 5.990 3.386 -9.530 1.00 0.00 H new ATOM 0 HG2 PRO A 49 6.788 5.892 -8.933 1.00 0.00 H new ATOM 0 HG3 PRO A 49 5.194 5.372 -8.423 1.00 0.00 H new ATOM 0 HD2 PRO A 49 7.732 5.590 -6.779 1.00 0.00 H new ATOM 0 HD3 PRO A 49 6.085 5.945 -6.296 1.00 0.00 H new ATOM 425 N GLY A 50 8.240 1.485 -6.797 1.00 0.00 N ATOM 426 CA GLY A 50 9.065 0.260 -6.814 1.00 0.00 C ATOM 427 C GLY A 50 9.897 -0.017 -5.551 1.00 0.00 C ATOM 428 O GLY A 50 10.628 -1.007 -5.508 1.00 0.00 O ATOM 0 H GLY A 50 8.639 2.235 -6.233 1.00 0.00 H new ATOM 0 HA2 GLY A 50 8.408 -0.593 -6.985 1.00 0.00 H new ATOM 0 HA3 GLY A 50 9.743 0.316 -7.665 1.00 0.00 H new ATOM 432 N HIS A 51 9.797 0.827 -4.516 1.00 0.00 N ATOM 433 CA HIS A 51 10.580 0.708 -3.275 1.00 0.00 C ATOM 434 C HIS A 51 10.316 -0.590 -2.484 1.00 0.00 C ATOM 435 O HIS A 51 11.191 -1.078 -1.767 1.00 0.00 O ATOM 436 CB HIS A 51 10.293 1.928 -2.381 1.00 0.00 C ATOM 437 CG HIS A 51 8.995 1.824 -1.607 1.00 0.00 C ATOM 438 ND1 HIS A 51 7.719 1.707 -2.123 1.00 0.00 N ATOM 439 CD2 HIS A 51 8.896 1.619 -0.257 1.00 0.00 C ATOM 440 CE1 HIS A 51 6.884 1.424 -1.113 1.00 0.00 C ATOM 441 NE2 HIS A 51 7.552 1.368 0.048 1.00 0.00 N ATOM 0 H HIS A 51 9.161 1.624 -4.515 1.00 0.00 H new ATOM 0 HA HIS A 51 11.629 0.670 -3.570 1.00 0.00 H new ATOM 0 HB2 HIS A 51 11.116 2.053 -1.678 1.00 0.00 H new ATOM 0 HB3 HIS A 51 10.265 2.824 -3.002 1.00 0.00 H new ATOM 0 HD1 HIS A 51 7.457 1.817 -3.103 1.00 0.00 H new ATOM 0 HD2 HIS A 51 9.712 1.646 0.450 1.00 0.00 H new ATOM 0 HE1 HIS A 51 5.821 1.264 -1.220 1.00 0.00 H new ATOM 449 N PHE A 52 9.100 -1.138 -2.588 1.00 0.00 N ATOM 450 CA PHE A 52 8.607 -2.233 -1.751 1.00 0.00 C ATOM 451 C PHE A 52 9.462 -3.501 -1.877 1.00 0.00 C ATOM 452 O PHE A 52 9.825 -4.089 -0.859 1.00 0.00 O ATOM 453 CB PHE A 52 7.122 -2.485 -2.056 1.00 0.00 C ATOM 454 CG PHE A 52 6.789 -2.780 -3.510 1.00 0.00 C ATOM 455 CD1 PHE A 52 6.509 -1.725 -4.401 1.00 0.00 C ATOM 456 CD2 PHE A 52 6.750 -4.110 -3.973 1.00 0.00 C ATOM 457 CE1 PHE A 52 6.196 -2.001 -5.744 1.00 0.00 C ATOM 458 CE2 PHE A 52 6.444 -4.381 -5.318 1.00 0.00 C ATOM 459 CZ PHE A 52 6.169 -3.326 -6.204 1.00 0.00 C ATOM 0 H PHE A 52 8.415 -0.823 -3.275 1.00 0.00 H new ATOM 0 HA PHE A 52 8.696 -1.936 -0.706 1.00 0.00 H new ATOM 0 HB2 PHE A 52 6.782 -3.323 -1.447 1.00 0.00 H new ATOM 0 HB3 PHE A 52 6.552 -1.611 -1.742 1.00 0.00 H new ATOM 0 HD1 PHE A 52 6.535 -0.703 -4.052 1.00 0.00 H new ATOM 0 HD2 PHE A 52 6.956 -4.923 -3.293 1.00 0.00 H new ATOM 0 HE1 PHE A 52 5.976 -1.191 -6.423 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.420 -5.402 -5.671 1.00 0.00 H new ATOM 0 HZ PHE A 52 5.937 -3.535 -7.238 1.00 0.00 H new ATOM 469 N SER A 53 9.903 -3.853 -3.087 1.00 0.00 N ATOM 470 CA SER A 53 10.810 -4.983 -3.363 1.00 0.00 C ATOM 471 C SER A 53 12.178 -4.903 -2.658 1.00 0.00 C ATOM 472 O SER A 53 12.931 -5.880 -2.682 1.00 0.00 O ATOM 473 CB SER A 53 11.044 -5.102 -4.876 1.00 0.00 C ATOM 474 OG SER A 53 9.811 -5.238 -5.565 1.00 0.00 O ATOM 0 H SER A 53 9.634 -3.348 -3.931 1.00 0.00 H new ATOM 0 HA SER A 53 10.306 -5.861 -2.959 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.573 -4.220 -5.238 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.680 -5.963 -5.084 1.00 0.00 H new ATOM 0 HG SER A 53 9.980 -5.311 -6.528 1.00 0.00 H new ATOM 480 N LYS A 54 12.504 -3.759 -2.037 1.00 0.00 N ATOM 481 CA LYS A 54 13.769 -3.462 -1.344 1.00 0.00 C ATOM 482 C LYS A 54 13.564 -2.984 0.109 1.00 0.00 C ATOM 483 O LYS A 54 14.545 -2.626 0.767 1.00 0.00 O ATOM 484 CB LYS A 54 14.561 -2.414 -2.159 1.00 0.00 C ATOM 485 CG LYS A 54 14.811 -2.760 -3.641 1.00 0.00 C ATOM 486 CD LYS A 54 15.698 -3.998 -3.837 1.00 0.00 C ATOM 487 CE LYS A 54 15.827 -4.311 -5.333 1.00 0.00 C ATOM 488 NZ LYS A 54 16.647 -5.528 -5.568 1.00 0.00 N ATOM 0 H LYS A 54 11.856 -2.972 -2.003 1.00 0.00 H new ATOM 0 HA LYS A 54 14.336 -4.391 -1.277 1.00 0.00 H new ATOM 0 HB2 LYS A 54 14.025 -1.466 -2.113 1.00 0.00 H new ATOM 0 HB3 LYS A 54 15.525 -2.259 -1.675 1.00 0.00 H new ATOM 0 HG2 LYS A 54 13.853 -2.927 -4.134 1.00 0.00 H new ATOM 0 HG3 LYS A 54 15.278 -1.906 -4.132 1.00 0.00 H new ATOM 0 HD2 LYS A 54 16.684 -3.823 -3.406 1.00 0.00 H new ATOM 0 HD3 LYS A 54 15.268 -4.852 -3.313 1.00 0.00 H new ATOM 0 HE2 LYS A 54 14.835 -4.451 -5.763 1.00 0.00 H new ATOM 0 HE3 LYS A 54 16.280 -3.462 -5.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 16.713 -5.710 -6.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 17.601 -5.384 -5.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 16.201 -6.343 -5.100 1.00 0.00 H new ATOM 502 N GLN A 55 12.324 -2.966 0.619 1.00 0.00 N ATOM 503 CA GLN A 55 12.012 -2.560 1.999 1.00 0.00 C ATOM 504 C GLN A 55 10.757 -3.257 2.565 1.00 0.00 C ATOM 505 O GLN A 55 10.855 -4.021 3.528 1.00 0.00 O ATOM 506 CB GLN A 55 11.863 -1.026 2.038 1.00 0.00 C ATOM 507 CG GLN A 55 11.770 -0.484 3.473 1.00 0.00 C ATOM 508 CD GLN A 55 11.451 1.008 3.483 1.00 0.00 C ATOM 509 OE1 GLN A 55 12.324 1.868 3.489 1.00 0.00 O ATOM 510 NE2 GLN A 55 10.186 1.365 3.478 1.00 0.00 N ATOM 0 H GLN A 55 11.501 -3.235 0.080 1.00 0.00 H new ATOM 0 HA GLN A 55 12.834 -2.875 2.642 1.00 0.00 H new ATOM 0 HB2 GLN A 55 12.714 -0.568 1.534 1.00 0.00 H new ATOM 0 HB3 GLN A 55 10.970 -0.736 1.484 1.00 0.00 H new ATOM 0 HG2 GLN A 55 10.999 -1.027 4.020 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.712 -0.660 3.992 1.00 0.00 H new ATOM 0 HE21 GLN A 55 9.455 0.653 3.473 1.00 0.00 H new ATOM 0 HE22 GLN A 55 9.935 2.354 3.479 1.00 0.00 H new ATOM 519 N CYS A 56 9.581 -3.000 1.978 1.00 0.00 N ATOM 520 CA CYS A 56 8.269 -3.382 2.525 1.00 0.00 C ATOM 521 C CYS A 56 7.784 -4.790 2.095 1.00 0.00 C ATOM 522 O CYS A 56 6.738 -5.259 2.558 1.00 0.00 O ATOM 523 CB CYS A 56 7.259 -2.292 2.125 1.00 0.00 C ATOM 524 SG CYS A 56 7.808 -0.667 2.724 1.00 0.00 S ATOM 0 H CYS A 56 9.512 -2.508 1.087 1.00 0.00 H new ATOM 0 HA CYS A 56 8.362 -3.453 3.609 1.00 0.00 H new ATOM 0 HB2 CYS A 56 7.150 -2.269 1.041 1.00 0.00 H new ATOM 0 HB3 CYS A 56 6.278 -2.527 2.539 1.00 0.00 H new ATOM 529 N ARG A 57 8.520 -5.451 1.191 1.00 0.00 N ATOM 530 CA ARG A 57 8.178 -6.741 0.559 1.00 0.00 C ATOM 531 C ARG A 57 9.414 -7.559 0.126 1.00 0.00 C ATOM 532 O ARG A 57 9.298 -8.448 -0.723 1.00 0.00 O ATOM 533 CB ARG A 57 7.232 -6.452 -0.630 1.00 0.00 C ATOM 534 CG ARG A 57 6.191 -7.551 -0.925 1.00 0.00 C ATOM 535 CD ARG A 57 5.310 -7.932 0.279 1.00 0.00 C ATOM 536 NE ARG A 57 4.784 -6.747 0.988 1.00 0.00 N ATOM 537 CZ ARG A 57 3.659 -6.102 0.755 1.00 0.00 C ATOM 538 NH1 ARG A 57 2.803 -6.477 -0.151 1.00 0.00 N ATOM 539 NH2 ARG A 57 3.352 -5.040 1.436 1.00 0.00 N ATOM 0 H ARG A 57 9.414 -5.086 0.862 1.00 0.00 H new ATOM 0 HA ARG A 57 7.679 -7.371 1.296 1.00 0.00 H new ATOM 0 HB2 ARG A 57 6.705 -5.518 -0.435 1.00 0.00 H new ATOM 0 HB3 ARG A 57 7.836 -6.297 -1.524 1.00 0.00 H new ATOM 0 HG2 ARG A 57 5.548 -7.216 -1.739 1.00 0.00 H new ATOM 0 HG3 ARG A 57 6.711 -8.442 -1.276 1.00 0.00 H new ATOM 0 HD2 ARG A 57 4.477 -8.547 -0.063 1.00 0.00 H new ATOM 0 HD3 ARG A 57 5.891 -8.540 0.973 1.00 0.00 H new ATOM 0 HE ARG A 57 5.360 -6.385 1.748 1.00 0.00 H new ATOM 0 HH11 ARG A 57 2.990 -7.304 -0.718 1.00 0.00 H new ATOM 0 HH12 ARG A 57 1.945 -5.944 -0.294 1.00 0.00 H new ATOM 0 HH21 ARG A 57 3.984 -4.698 2.159 1.00 0.00 H new ATOM 0 HH22 ARG A 57 2.479 -4.548 1.248 1.00 0.00 H new ATOM 553 N SER A 58 10.591 -7.242 0.681 1.00 0.00 N ATOM 554 CA SER A 58 11.899 -7.884 0.415 1.00 0.00 C ATOM 555 C SER A 58 11.869 -9.419 0.466 1.00 0.00 C ATOM 556 O SER A 58 11.341 -9.983 1.452 1.00 0.00 O ATOM 557 CB SER A 58 12.946 -7.371 1.404 1.00 0.00 C ATOM 558 OG SER A 58 13.020 -5.956 1.337 1.00 0.00 O ATOM 559 OXT SER A 58 12.410 -10.054 -0.468 1.00 0.00 O ATOM 0 H SER A 58 10.668 -6.490 1.366 1.00 0.00 H new ATOM 0 HA SER A 58 12.158 -7.610 -0.608 1.00 0.00 H new ATOM 0 HB2 SER A 58 12.687 -7.683 2.416 1.00 0.00 H new ATOM 0 HB3 SER A 58 13.919 -7.806 1.176 1.00 0.00 H new ATOM 0 HG SER A 58 13.691 -5.633 1.974 1.00 0.00 H new TER 565 SER A 58 HETATM 566 ZN ZN A1059 -8.623 0.670 3.648 1.00 0.00 ZN HETATM 567 ZN ZN A1060 6.827 1.107 1.970 1.00 0.00 ZN