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= -0.688 K(o=-0.69,f=-3.8!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.00972 USER MOD Single : A 25 TYR OH : rot 180:sc= 0.46 USER MOD Single : A 26 ASN : amide:sc= 0.705 K(o=0.7,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= -1.33 K(o=-1.3,f=-2.1) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0.00286 USER MOD Single : A 36 GLN : amide:sc= 0.676 K(o=0.68,f=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 142:sc= 1.42 (180deg=0.433) USER MOD Single : A 47 LYS NZ :NH3+ 178:sc= 1.91 (180deg=1.82) USER MOD Single : A 48 GLN : amide:sc= 0.876 K(o=0.88,f=-0.069) USER MOD Single : A 53 SER OG : rot 36:sc= 0.0292 USER MOD Single : A 54 LYS NZ :NH3+ -167:sc= 1.17 (180deg=1.05) USER MOD Single : A 55 GLN : amide:sc= 1.28 K(o=1.3,f=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0.00919 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 22 -7.148 -0.057 -6.340 1.00 0.00 N ATOM 2 CA GLN A 22 -6.090 -1.029 -5.958 1.00 0.00 C ATOM 3 C GLN A 22 -6.301 -1.471 -4.513 1.00 0.00 C ATOM 4 O GLN A 22 -6.429 -0.624 -3.635 1.00 0.00 O ATOM 5 CB GLN A 22 -4.668 -0.449 -6.128 1.00 0.00 C ATOM 6 CG GLN A 22 -4.206 -0.286 -7.588 1.00 0.00 C ATOM 7 CD GLN A 22 -3.984 -1.609 -8.327 1.00 0.00 C ATOM 8 OE1 GLN A 22 -4.462 -2.667 -7.944 1.00 0.00 O ATOM 9 NE2 GLN A 22 -3.254 -1.605 -9.418 1.00 0.00 N ATOM 0 HA GLN A 22 -6.171 -1.884 -6.629 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.627 0.524 -5.638 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -3.962 -1.097 -5.609 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.949 0.299 -8.129 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.278 0.285 -7.602 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.846 -0.733 -9.755 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -3.095 -2.474 -9.929 1.00 0.00 H new ATOM 20 N THR A 23 -6.369 -2.781 -4.258 1.00 0.00 N ATOM 21 CA THR A 23 -6.712 -3.375 -2.947 1.00 0.00 C ATOM 22 C THR A 23 -5.903 -2.801 -1.780 1.00 0.00 C ATOM 23 O THR A 23 -4.689 -2.634 -1.887 1.00 0.00 O ATOM 24 CB THR A 23 -6.544 -4.904 -2.999 1.00 0.00 C ATOM 25 OG1 THR A 23 -7.181 -5.400 -4.161 1.00 0.00 O ATOM 26 CG2 THR A 23 -7.185 -5.624 -1.811 1.00 0.00 C ATOM 0 H THR A 23 -6.183 -3.484 -4.973 1.00 0.00 H new ATOM 0 HA THR A 23 -7.753 -3.115 -2.758 1.00 0.00 H new ATOM 0 HB THR A 23 -5.471 -5.093 -2.987 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.076 -6.374 -4.201 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.030 -6.698 -1.910 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.728 -5.275 -0.885 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.254 -5.412 -1.791 1.00 0.00 H new ATOM 34 N CYS A 24 -6.578 -2.515 -0.661 1.00 0.00 N ATOM 35 CA CYS A 24 -5.994 -1.975 0.570 1.00 0.00 C ATOM 36 C CYS A 24 -4.861 -2.838 1.164 1.00 0.00 C ATOM 37 O CYS A 24 -4.886 -4.070 1.074 1.00 0.00 O ATOM 38 CB CYS A 24 -7.137 -1.852 1.582 1.00 0.00 C ATOM 39 SG CYS A 24 -6.625 -0.797 2.961 1.00 0.00 S ATOM 0 H CYS A 24 -7.585 -2.659 -0.586 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.530 -1.017 0.337 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.019 -1.432 1.099 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.416 -2.839 1.951 1.00 0.00 H new ATOM 44 N TYR A 25 -3.924 -2.197 1.869 1.00 0.00 N ATOM 45 CA TYR A 25 -2.958 -2.867 2.752 1.00 0.00 C ATOM 46 C TYR A 25 -3.588 -3.533 3.997 1.00 0.00 C ATOM 47 O TYR A 25 -2.934 -4.348 4.653 1.00 0.00 O ATOM 48 CB TYR A 25 -1.857 -1.880 3.177 1.00 0.00 C ATOM 49 CG TYR A 25 -2.157 -1.019 4.398 1.00 0.00 C ATOM 50 CD1 TYR A 25 -3.254 -0.134 4.406 1.00 0.00 C ATOM 51 CD2 TYR A 25 -1.348 -1.127 5.548 1.00 0.00 C ATOM 52 CE1 TYR A 25 -3.545 0.625 5.554 1.00 0.00 C ATOM 53 CE2 TYR A 25 -1.625 -0.353 6.693 1.00 0.00 C ATOM 54 CZ TYR A 25 -2.730 0.524 6.699 1.00 0.00 C ATOM 55 OH TYR A 25 -3.028 1.266 7.802 1.00 0.00 O ATOM 0 H TYR A 25 -3.812 -1.184 1.844 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.532 -3.681 2.165 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -0.947 -2.447 3.373 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.646 -1.219 2.336 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -3.874 -0.038 3.527 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.510 -1.808 5.551 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.397 1.288 5.558 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.992 -0.431 7.565 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.372 1.083 8.507 1.00 0.00 H new ATOM 65 N ASN A 26 -4.842 -3.198 4.324 1.00 0.00 N ATOM 66 CA ASN A 26 -5.507 -3.558 5.583 1.00 0.00 C ATOM 67 C ASN A 26 -6.950 -4.063 5.381 1.00 0.00 C ATOM 68 O ASN A 26 -7.328 -5.095 5.940 1.00 0.00 O ATOM 69 CB ASN A 26 -5.480 -2.304 6.478 1.00 0.00 C ATOM 70 CG ASN A 26 -6.269 -2.480 7.766 1.00 0.00 C ATOM 71 OD1 ASN A 26 -5.782 -3.016 8.751 1.00 0.00 O ATOM 72 ND2 ASN A 26 -7.511 -2.045 7.801 1.00 0.00 N ATOM 0 H ASN A 26 -5.440 -2.653 3.702 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.977 -4.390 6.047 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.446 -2.060 6.722 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.885 -1.458 5.922 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.066 -2.155 8.649 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.918 -1.598 6.980 1.00 0.00 H new ATOM 79 N CYS A 27 -7.751 -3.343 4.592 1.00 0.00 N ATOM 80 CA CYS A 27 -9.204 -3.513 4.509 1.00 0.00 C ATOM 81 C CYS A 27 -9.664 -4.652 3.566 1.00 0.00 C ATOM 82 O CYS A 27 -10.853 -4.979 3.535 1.00 0.00 O ATOM 83 CB CYS A 27 -9.808 -2.162 4.086 1.00 0.00 C ATOM 84 SG CYS A 27 -9.268 -0.827 5.199 1.00 0.00 S ATOM 0 H CYS A 27 -7.399 -2.608 3.978 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.563 -3.820 5.491 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.509 -1.931 3.064 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -10.896 -2.228 4.093 1.00 0.00 H new ATOM 89 N GLY A 28 -8.750 -5.248 2.785 1.00 0.00 N ATOM 90 CA GLY A 28 -9.046 -6.333 1.833 1.00 0.00 C ATOM 91 C GLY A 28 -10.078 -5.969 0.752 1.00 0.00 C ATOM 92 O GLY A 28 -10.876 -6.819 0.347 1.00 0.00 O ATOM 0 H GLY A 28 -7.765 -4.985 2.797 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.119 -6.635 1.345 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.410 -7.197 2.388 1.00 0.00 H new ATOM 96 N LYS A 29 -10.090 -4.702 0.315 1.00 0.00 N ATOM 97 CA LYS A 29 -11.152 -4.079 -0.499 1.00 0.00 C ATOM 98 C LYS A 29 -10.556 -3.417 -1.759 1.00 0.00 C ATOM 99 O LYS A 29 -9.839 -2.425 -1.607 1.00 0.00 O ATOM 100 CB LYS A 29 -11.893 -3.083 0.416 1.00 0.00 C ATOM 101 CG LYS A 29 -13.067 -2.327 -0.232 1.00 0.00 C ATOM 102 CD LYS A 29 -14.234 -3.217 -0.701 1.00 0.00 C ATOM 103 CE LYS A 29 -14.838 -4.118 0.390 1.00 0.00 C ATOM 104 NZ LYS A 29 -15.494 -3.341 1.477 1.00 0.00 N ATOM 0 H LYS A 29 -9.331 -4.054 0.526 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.861 -4.819 -0.871 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.269 -3.625 1.283 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.173 -2.352 0.784 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -13.450 -1.599 0.483 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.691 -1.766 -1.088 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -15.021 -2.578 -1.102 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.886 -3.846 -1.520 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -15.567 -4.790 -0.062 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -14.052 -4.741 0.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -15.884 -3.996 2.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -14.795 -2.718 1.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -16.263 -2.766 1.077 1.00 0.00 H new ATOM 118 N PRO A 30 -10.810 -3.938 -2.982 1.00 0.00 N ATOM 119 CA PRO A 30 -10.251 -3.440 -4.252 1.00 0.00 C ATOM 120 C PRO A 30 -10.379 -1.933 -4.529 1.00 0.00 C ATOM 121 O PRO A 30 -9.482 -1.345 -5.139 1.00 0.00 O ATOM 122 CB PRO A 30 -10.947 -4.249 -5.351 1.00 0.00 C ATOM 123 CG PRO A 30 -11.213 -5.585 -4.670 1.00 0.00 C ATOM 124 CD PRO A 30 -11.541 -5.177 -3.237 1.00 0.00 C ATOM 0 HA PRO A 30 -9.170 -3.575 -4.209 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.870 -3.772 -5.681 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.315 -4.363 -6.231 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -12.040 -6.119 -5.137 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.344 -6.241 -4.714 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -12.613 -5.028 -3.112 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -11.243 -5.955 -2.534 1.00 0.00 H new ATOM 132 N GLY A 31 -11.454 -1.291 -4.059 1.00 0.00 N ATOM 133 CA GLY A 31 -11.771 0.132 -4.276 1.00 0.00 C ATOM 134 C GLY A 31 -10.945 1.125 -3.443 1.00 0.00 C ATOM 135 O GLY A 31 -11.464 2.165 -3.029 1.00 0.00 O ATOM 0 H GLY A 31 -12.158 -1.765 -3.493 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.628 0.362 -5.332 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -12.827 0.289 -4.056 1.00 0.00 H new ATOM 139 N HIS A 32 -9.681 0.803 -3.162 1.00 0.00 N ATOM 140 CA HIS A 32 -8.763 1.635 -2.382 1.00 0.00 C ATOM 141 C HIS A 32 -7.755 2.410 -3.247 1.00 0.00 C ATOM 142 O HIS A 32 -7.476 2.076 -4.403 1.00 0.00 O ATOM 143 CB HIS A 32 -8.071 0.778 -1.311 1.00 0.00 C ATOM 144 CG HIS A 32 -8.845 0.738 -0.025 1.00 0.00 C ATOM 145 ND1 HIS A 32 -10.021 0.064 0.198 1.00 0.00 N ATOM 146 CD2 HIS A 32 -8.501 1.347 1.147 1.00 0.00 C ATOM 147 CE1 HIS A 32 -10.381 0.265 1.478 1.00 0.00 C ATOM 148 NE2 HIS A 32 -9.466 1.025 2.109 1.00 0.00 N ATOM 0 H HIS A 32 -9.256 -0.068 -3.480 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.356 2.405 -1.889 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -7.944 -0.237 -1.687 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.074 1.175 -1.120 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.633 1.970 1.305 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -11.277 -0.128 1.935 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -9.474 1.309 3.089 1.00 0.00 H new ATOM 156 N LEU A 33 -7.237 3.479 -2.641 1.00 0.00 N ATOM 157 CA LEU A 33 -6.323 4.490 -3.172 1.00 0.00 C ATOM 158 C LEU A 33 -5.537 5.097 -1.993 1.00 0.00 C ATOM 159 O LEU A 33 -5.903 4.898 -0.830 1.00 0.00 O ATOM 160 CB LEU A 33 -7.143 5.611 -3.857 1.00 0.00 C ATOM 161 CG LEU A 33 -7.872 5.246 -5.164 1.00 0.00 C ATOM 162 CD1 LEU A 33 -8.695 6.443 -5.642 1.00 0.00 C ATOM 163 CD2 LEU A 33 -6.896 4.867 -6.282 1.00 0.00 C ATOM 0 H LEU A 33 -7.471 3.678 -1.668 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.643 4.040 -3.895 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.885 5.971 -3.145 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.471 6.443 -4.065 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.508 4.388 -4.948 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -9.211 6.184 -6.567 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.428 6.708 -4.880 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -8.034 7.291 -5.820 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.455 4.617 -7.184 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -6.233 5.708 -6.487 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.304 4.006 -5.972 1.00 0.00 H new ATOM 175 N SER A 34 -4.532 5.925 -2.287 1.00 0.00 N ATOM 176 CA SER A 34 -3.847 6.795 -1.311 1.00 0.00 C ATOM 177 C SER A 34 -4.772 7.779 -0.567 1.00 0.00 C ATOM 178 O SER A 34 -4.409 8.292 0.493 1.00 0.00 O ATOM 179 CB SER A 34 -2.749 7.583 -2.033 1.00 0.00 C ATOM 180 OG SER A 34 -3.290 8.289 -3.140 1.00 0.00 O ATOM 0 H SER A 34 -4.158 6.016 -3.232 1.00 0.00 H new ATOM 0 HA SER A 34 -3.439 6.133 -0.547 1.00 0.00 H new ATOM 0 HB2 SER A 34 -2.281 8.283 -1.341 1.00 0.00 H new ATOM 0 HB3 SER A 34 -1.969 6.902 -2.374 1.00 0.00 H new ATOM 0 HG SER A 34 -2.577 8.789 -3.590 1.00 0.00 H new ATOM 186 N SER A 35 -5.975 8.030 -1.097 1.00 0.00 N ATOM 187 CA SER A 35 -7.047 8.826 -0.479 1.00 0.00 C ATOM 188 C SER A 35 -8.058 7.995 0.335 1.00 0.00 C ATOM 189 O SER A 35 -8.922 8.570 1.002 1.00 0.00 O ATOM 190 CB SER A 35 -7.786 9.596 -1.581 1.00 0.00 C ATOM 191 OG SER A 35 -8.287 8.699 -2.563 1.00 0.00 O ATOM 0 H SER A 35 -6.242 7.667 -2.012 1.00 0.00 H new ATOM 0 HA SER A 35 -6.570 9.500 0.232 1.00 0.00 H new ATOM 0 HB2 SER A 35 -8.608 10.165 -1.147 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.111 10.314 -2.046 1.00 0.00 H new ATOM 0 HG SER A 35 -8.757 9.205 -3.258 1.00 0.00 H new ATOM 197 N GLN A 36 -7.955 6.659 0.312 1.00 0.00 N ATOM 198 CA GLN A 36 -8.873 5.732 0.992 1.00 0.00 C ATOM 199 C GLN A 36 -8.235 5.133 2.265 1.00 0.00 C ATOM 200 O GLN A 36 -8.887 5.102 3.311 1.00 0.00 O ATOM 201 CB GLN A 36 -9.288 4.634 -0.007 1.00 0.00 C ATOM 202 CG GLN A 36 -10.611 3.934 0.352 1.00 0.00 C ATOM 203 CD GLN A 36 -11.830 4.714 -0.138 1.00 0.00 C ATOM 204 OE1 GLN A 36 -12.321 5.628 0.510 1.00 0.00 O ATOM 205 NE2 GLN A 36 -12.363 4.391 -1.300 1.00 0.00 N ATOM 0 H GLN A 36 -7.211 6.179 -0.194 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.759 6.274 1.322 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -9.379 5.075 -1.000 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -8.496 3.887 -0.061 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.622 2.935 -0.085 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.672 3.810 1.433 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -11.964 3.631 -1.851 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -13.175 4.901 -1.648 1.00 0.00 H new ATOM 214 N CYS A 37 -6.949 4.757 2.187 1.00 0.00 N ATOM 215 CA CYS A 37 -6.062 4.398 3.303 1.00 0.00 C ATOM 216 C CYS A 37 -4.627 4.911 3.052 1.00 0.00 C ATOM 217 O CYS A 37 -4.317 5.424 1.974 1.00 0.00 O ATOM 218 CB CYS A 37 -6.057 2.869 3.521 1.00 0.00 C ATOM 219 SG CYS A 37 -7.461 2.336 4.538 1.00 0.00 S ATOM 0 H CYS A 37 -6.472 4.692 1.288 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.442 4.876 4.206 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.093 2.363 2.556 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.125 2.572 4.002 1.00 0.00 H new ATOM 224 N ARG A 38 -3.737 4.744 4.045 1.00 0.00 N ATOM 225 CA ARG A 38 -2.317 5.143 3.982 1.00 0.00 C ATOM 226 C ARG A 38 -1.584 4.597 2.748 1.00 0.00 C ATOM 227 O ARG A 38 -0.758 5.311 2.177 1.00 0.00 O ATOM 228 CB ARG A 38 -1.568 4.721 5.262 1.00 0.00 C ATOM 229 CG ARG A 38 -1.913 5.508 6.542 1.00 0.00 C ATOM 230 CD ARG A 38 -2.959 4.852 7.458 1.00 0.00 C ATOM 231 NE ARG A 38 -4.350 5.195 7.091 1.00 0.00 N ATOM 232 CZ ARG A 38 -5.398 4.391 7.072 1.00 0.00 C ATOM 233 NH1 ARG A 38 -5.314 3.113 7.297 1.00 0.00 N ATOM 234 NH2 ARG A 38 -6.577 4.861 6.791 1.00 0.00 N ATOM 0 H ARG A 38 -3.989 4.317 4.936 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.319 6.230 3.898 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.769 3.665 5.444 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.498 4.815 5.080 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.997 5.658 7.114 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.275 6.495 6.255 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.837 3.769 7.422 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.775 5.159 8.487 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.520 6.164 6.822 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.409 2.689 7.500 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.154 2.534 7.271 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.695 5.853 6.584 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.384 4.238 6.777 1.00 0.00 H new ATOM 248 N ALA A 39 -1.898 3.373 2.317 1.00 0.00 N ATOM 249 CA ALA A 39 -1.406 2.770 1.074 1.00 0.00 C ATOM 250 C ALA A 39 -2.306 1.606 0.589 1.00 0.00 C ATOM 251 O ALA A 39 -3.010 0.991 1.397 1.00 0.00 O ATOM 252 CB ALA A 39 0.018 2.249 1.325 1.00 0.00 C ATOM 0 H ALA A 39 -2.520 2.755 2.838 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.417 3.530 0.293 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.405 1.795 0.413 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.662 3.078 1.620 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.002 1.504 2.120 1.00 0.00 H new ATOM 258 N PRO A 40 -2.244 1.237 -0.706 1.00 0.00 N ATOM 259 CA PRO A 40 -2.677 -0.079 -1.178 1.00 0.00 C ATOM 260 C PRO A 40 -1.692 -1.181 -0.737 1.00 0.00 C ATOM 261 O PRO A 40 -0.607 -0.897 -0.224 1.00 0.00 O ATOM 262 CB PRO A 40 -2.746 0.063 -2.703 1.00 0.00 C ATOM 263 CG PRO A 40 -1.632 1.063 -3.011 1.00 0.00 C ATOM 264 CD PRO A 40 -1.652 1.999 -1.801 1.00 0.00 C ATOM 0 HA PRO A 40 -3.638 -0.379 -0.761 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.581 -0.891 -3.204 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.719 0.431 -3.030 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.667 0.568 -3.121 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.821 1.602 -3.939 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.644 2.327 -1.546 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.236 2.895 -2.012 1.00 0.00 H new ATOM 272 N LYS A 41 -2.037 -2.449 -0.994 1.00 0.00 N ATOM 273 CA LYS A 41 -1.291 -3.680 -0.640 1.00 0.00 C ATOM 274 C LYS A 41 0.171 -3.736 -1.125 1.00 0.00 C ATOM 275 O LYS A 41 0.950 -4.558 -0.644 1.00 0.00 O ATOM 276 CB LYS A 41 -2.118 -4.888 -1.128 1.00 0.00 C ATOM 277 CG LYS A 41 -1.738 -6.211 -0.440 1.00 0.00 C ATOM 278 CD LYS A 41 -2.714 -7.353 -0.761 1.00 0.00 C ATOM 279 CE LYS A 41 -2.688 -7.741 -2.247 1.00 0.00 C ATOM 280 NZ LYS A 41 -3.555 -8.920 -2.520 1.00 0.00 N ATOM 0 H LYS A 41 -2.903 -2.665 -1.488 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.178 -3.694 0.444 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.175 -4.688 -0.954 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.987 -4.997 -2.205 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.734 -6.500 -0.749 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.708 -6.058 0.639 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.462 -8.224 -0.156 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.725 -7.053 -0.484 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -3.021 -6.896 -2.850 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -1.664 -7.964 -2.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -3.514 -9.154 -3.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.222 -9.732 -1.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -4.536 -8.698 -2.256 1.00 0.00 H new ATOM 294 N VAL A 42 0.564 -2.830 -2.018 1.00 0.00 N ATOM 295 CA VAL A 42 1.955 -2.535 -2.408 1.00 0.00 C ATOM 296 C VAL A 42 2.853 -2.186 -1.204 1.00 0.00 C ATOM 297 O VAL A 42 4.017 -2.582 -1.178 1.00 0.00 O ATOM 298 CB VAL A 42 1.958 -1.369 -3.423 1.00 0.00 C ATOM 299 CG1 VAL A 42 3.359 -1.029 -3.930 1.00 0.00 C ATOM 300 CG2 VAL A 42 1.095 -1.685 -4.657 1.00 0.00 C ATOM 0 H VAL A 42 -0.108 -2.248 -2.519 1.00 0.00 H new ATOM 0 HA VAL A 42 2.370 -3.437 -2.857 1.00 0.00 H new ATOM 0 HB VAL A 42 1.551 -0.520 -2.874 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.299 -0.204 -4.639 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.990 -0.740 -3.089 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.789 -1.901 -4.423 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.123 -0.841 -5.346 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.484 -2.573 -5.155 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.066 -1.865 -4.345 1.00 0.00 H new ATOM 310 N CYS A 43 2.320 -1.466 -0.208 1.00 0.00 N ATOM 311 CA CYS A 43 3.063 -0.874 0.910 1.00 0.00 C ATOM 312 C CYS A 43 2.180 -0.803 2.183 1.00 0.00 C ATOM 313 O CYS A 43 1.222 -1.559 2.343 1.00 0.00 O ATOM 314 CB CYS A 43 3.565 0.502 0.420 1.00 0.00 C ATOM 315 SG CYS A 43 4.823 1.217 1.520 1.00 0.00 S ATOM 0 H CYS A 43 1.320 -1.273 -0.158 1.00 0.00 H new ATOM 0 HA CYS A 43 3.919 -1.482 1.205 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.981 0.398 -0.582 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.721 1.187 0.345 1.00 0.00 H new ATOM 320 N PHE A 44 2.527 0.097 3.099 1.00 0.00 N ATOM 321 CA PHE A 44 1.729 0.525 4.255 1.00 0.00 C ATOM 322 C PHE A 44 1.778 2.051 4.486 1.00 0.00 C ATOM 323 O PHE A 44 1.016 2.572 5.304 1.00 0.00 O ATOM 324 CB PHE A 44 2.207 -0.230 5.507 1.00 0.00 C ATOM 325 CG PHE A 44 3.550 0.230 6.056 1.00 0.00 C ATOM 326 CD1 PHE A 44 4.751 -0.226 5.481 1.00 0.00 C ATOM 327 CD2 PHE A 44 3.596 1.126 7.143 1.00 0.00 C ATOM 328 CE1 PHE A 44 5.988 0.210 5.990 1.00 0.00 C ATOM 329 CE2 PHE A 44 4.833 1.560 7.653 1.00 0.00 C ATOM 330 CZ PHE A 44 6.030 1.101 7.077 1.00 0.00 C ATOM 0 H PHE A 44 3.425 0.578 3.056 1.00 0.00 H new ATOM 0 HA PHE A 44 0.687 0.283 4.048 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.455 -0.122 6.288 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.271 -1.292 5.271 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.723 -0.912 4.647 1.00 0.00 H new ATOM 0 HD2 PHE A 44 2.677 1.481 7.586 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.907 -0.140 5.545 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.863 2.246 8.487 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.980 1.432 7.469 1.00 0.00 H new ATOM 340 N LYS A 45 2.672 2.772 3.783 1.00 0.00 N ATOM 341 CA LYS A 45 2.978 4.198 4.002 1.00 0.00 C ATOM 342 C LYS A 45 3.611 4.862 2.771 1.00 0.00 C ATOM 343 O LYS A 45 3.044 5.804 2.216 1.00 0.00 O ATOM 344 CB LYS A 45 3.920 4.280 5.225 1.00 0.00 C ATOM 345 CG LYS A 45 4.488 5.683 5.505 1.00 0.00 C ATOM 346 CD LYS A 45 5.382 5.724 6.756 1.00 0.00 C ATOM 347 CE LYS A 45 6.593 4.772 6.734 1.00 0.00 C ATOM 348 NZ LYS A 45 7.549 5.063 5.631 1.00 0.00 N ATOM 0 H LYS A 45 3.218 2.365 3.023 1.00 0.00 H new ATOM 0 HA LYS A 45 2.053 4.745 4.183 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.378 3.939 6.107 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.750 3.590 5.074 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.064 6.016 4.641 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.664 6.386 5.629 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.745 6.743 6.889 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.771 5.487 7.627 1.00 0.00 H new ATOM 0 HE2 LYS A 45 7.117 4.840 7.687 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.238 3.746 6.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 8.522 4.923 5.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.364 4.422 4.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 7.429 6.048 5.319 1.00 0.00 H new ATOM 362 N CYS A 46 4.787 4.381 2.367 1.00 0.00 N ATOM 363 CA CYS A 46 5.704 5.041 1.436 1.00 0.00 C ATOM 364 C CYS A 46 5.259 4.954 -0.037 1.00 0.00 C ATOM 365 O CYS A 46 5.420 5.923 -0.780 1.00 0.00 O ATOM 366 CB CYS A 46 7.135 4.480 1.622 1.00 0.00 C ATOM 367 SG CYS A 46 7.314 3.292 2.992 1.00 0.00 S ATOM 0 H CYS A 46 5.142 3.482 2.693 1.00 0.00 H new ATOM 0 HA CYS A 46 5.693 6.103 1.680 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.444 3.995 0.696 1.00 0.00 H new ATOM 0 HB3 CYS A 46 7.818 5.313 1.789 1.00 0.00 H new ATOM 372 N LYS A 47 4.660 3.817 -0.437 1.00 0.00 N ATOM 373 CA LYS A 47 3.982 3.540 -1.730 1.00 0.00 C ATOM 374 C LYS A 47 4.683 4.015 -3.026 1.00 0.00 C ATOM 375 O LYS A 47 4.027 4.199 -4.052 1.00 0.00 O ATOM 376 CB LYS A 47 2.493 3.948 -1.619 1.00 0.00 C ATOM 377 CG LYS A 47 2.266 5.439 -1.321 1.00 0.00 C ATOM 378 CD LYS A 47 0.781 5.787 -1.152 1.00 0.00 C ATOM 379 CE LYS A 47 0.625 7.187 -0.538 1.00 0.00 C ATOM 380 NZ LYS A 47 0.918 7.195 0.920 1.00 0.00 N ATOM 0 H LYS A 47 4.632 3.003 0.177 1.00 0.00 H new ATOM 0 HA LYS A 47 4.057 2.463 -1.879 1.00 0.00 H new ATOM 0 HB2 LYS A 47 1.989 3.695 -2.552 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.024 3.357 -0.832 1.00 0.00 H new ATOM 0 HG2 LYS A 47 2.805 5.710 -0.413 1.00 0.00 H new ATOM 0 HG3 LYS A 47 2.685 6.036 -2.131 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.280 5.749 -2.119 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.298 5.047 -0.514 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.295 7.881 -1.046 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.391 7.544 -0.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.833 8.165 1.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 0.241 6.579 1.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 1.885 6.847 1.082 1.00 0.00 H new ATOM 394 N GLN A 48 6.010 4.189 -3.012 1.00 0.00 N ATOM 395 CA GLN A 48 6.807 4.568 -4.194 1.00 0.00 C ATOM 396 C GLN A 48 6.892 3.419 -5.232 1.00 0.00 C ATOM 397 O GLN A 48 6.881 2.254 -4.818 1.00 0.00 O ATOM 398 CB GLN A 48 8.221 5.010 -3.764 1.00 0.00 C ATOM 399 CG GLN A 48 8.251 6.197 -2.787 1.00 0.00 C ATOM 400 CD GLN A 48 7.510 7.425 -3.320 1.00 0.00 C ATOM 401 OE1 GLN A 48 7.943 8.093 -4.250 1.00 0.00 O ATOM 402 NE2 GLN A 48 6.364 7.761 -2.769 1.00 0.00 N ATOM 0 H GLN A 48 6.572 4.070 -2.169 1.00 0.00 H new ATOM 0 HA GLN A 48 6.300 5.404 -4.677 1.00 0.00 H new ATOM 0 HB2 GLN A 48 8.727 4.163 -3.301 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.791 5.275 -4.654 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.806 5.893 -1.840 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.287 6.465 -2.581 1.00 0.00 H new ATOM 0 HE21 GLN A 48 5.991 7.214 -1.993 1.00 0.00 H new ATOM 0 HE22 GLN A 48 5.848 8.569 -3.117 1.00 0.00 H new ATOM 411 N PRO A 49 7.030 3.709 -6.548 1.00 0.00 N ATOM 412 CA PRO A 49 6.865 2.751 -7.661 1.00 0.00 C ATOM 413 C PRO A 49 7.643 1.419 -7.651 1.00 0.00 C ATOM 414 O PRO A 49 7.254 0.502 -8.377 1.00 0.00 O ATOM 415 CB PRO A 49 7.221 3.534 -8.931 1.00 0.00 C ATOM 416 CG PRO A 49 6.825 4.961 -8.584 1.00 0.00 C ATOM 417 CD PRO A 49 7.168 5.058 -7.101 1.00 0.00 C ATOM 0 HA PRO A 49 5.839 2.394 -7.578 1.00 0.00 H new ATOM 0 HB2 PRO A 49 8.282 3.457 -9.167 1.00 0.00 H new ATOM 0 HB3 PRO A 49 6.674 3.164 -9.798 1.00 0.00 H new ATOM 0 HG2 PRO A 49 7.380 5.689 -9.176 1.00 0.00 H new ATOM 0 HG3 PRO A 49 5.766 5.142 -8.767 1.00 0.00 H new ATOM 0 HD2 PRO A 49 8.183 5.431 -6.962 1.00 0.00 H new ATOM 0 HD3 PRO A 49 6.500 5.754 -6.594 1.00 0.00 H new ATOM 425 N GLY A 50 8.723 1.282 -6.871 1.00 0.00 N ATOM 426 CA GLY A 50 9.526 0.046 -6.808 1.00 0.00 C ATOM 427 C GLY A 50 10.319 -0.183 -5.514 1.00 0.00 C ATOM 428 O GLY A 50 11.125 -1.113 -5.450 1.00 0.00 O ATOM 0 H GLY A 50 9.068 2.025 -6.263 1.00 0.00 H new ATOM 0 HA2 GLY A 50 8.859 -0.803 -6.956 1.00 0.00 H new ATOM 0 HA3 GLY A 50 10.227 0.050 -7.643 1.00 0.00 H new ATOM 432 N HIS A 51 10.126 0.647 -4.483 1.00 0.00 N ATOM 433 CA HIS A 51 10.850 0.549 -3.203 1.00 0.00 C ATOM 434 C HIS A 51 10.501 -0.712 -2.384 1.00 0.00 C ATOM 435 O HIS A 51 11.322 -1.231 -1.626 1.00 0.00 O ATOM 436 CB HIS A 51 10.556 1.816 -2.374 1.00 0.00 C ATOM 437 CG HIS A 51 9.234 1.780 -1.636 1.00 0.00 C ATOM 438 ND1 HIS A 51 7.967 1.702 -2.183 1.00 0.00 N ATOM 439 CD2 HIS A 51 9.091 1.638 -0.282 1.00 0.00 C ATOM 440 CE1 HIS A 51 7.095 1.498 -1.184 1.00 0.00 C ATOM 441 NE2 HIS A 51 7.730 1.465 -0.002 1.00 0.00 N ATOM 0 H HIS A 51 9.456 1.416 -4.510 1.00 0.00 H new ATOM 0 HA HIS A 51 11.911 0.466 -3.436 1.00 0.00 H new ATOM 0 HB2 HIS A 51 11.359 1.959 -1.651 1.00 0.00 H new ATOM 0 HB3 HIS A 51 10.566 2.681 -3.037 1.00 0.00 H new ATOM 0 HD1 HIS A 51 7.736 1.785 -3.173 1.00 0.00 H new ATOM 0 HD2 HIS A 51 9.890 1.656 0.445 1.00 0.00 H new ATOM 0 HE1 HIS A 51 6.030 1.377 -1.313 1.00 0.00 H new ATOM 449 N PHE A 52 9.260 -1.191 -2.522 1.00 0.00 N ATOM 450 CA PHE A 52 8.615 -2.142 -1.613 1.00 0.00 C ATOM 451 C PHE A 52 9.331 -3.495 -1.539 1.00 0.00 C ATOM 452 O PHE A 52 9.557 -3.998 -0.440 1.00 0.00 O ATOM 453 CB PHE A 52 7.135 -2.285 -2.007 1.00 0.00 C ATOM 454 CG PHE A 52 6.859 -2.428 -3.494 1.00 0.00 C ATOM 455 CD1 PHE A 52 6.877 -3.693 -4.111 1.00 0.00 C ATOM 456 CD2 PHE A 52 6.588 -1.283 -4.269 1.00 0.00 C ATOM 457 CE1 PHE A 52 6.641 -3.811 -5.492 1.00 0.00 C ATOM 458 CE2 PHE A 52 6.338 -1.402 -5.647 1.00 0.00 C ATOM 459 CZ PHE A 52 6.372 -2.665 -6.261 1.00 0.00 C ATOM 0 H PHE A 52 8.657 -0.917 -3.297 1.00 0.00 H new ATOM 0 HA PHE A 52 8.682 -1.743 -0.601 1.00 0.00 H new ATOM 0 HB2 PHE A 52 6.724 -3.155 -1.495 1.00 0.00 H new ATOM 0 HB3 PHE A 52 6.594 -1.413 -1.638 1.00 0.00 H new ATOM 0 HD1 PHE A 52 7.073 -4.576 -3.521 1.00 0.00 H new ATOM 0 HD2 PHE A 52 6.572 -0.309 -3.802 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.666 -4.783 -5.963 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.120 -0.522 -6.234 1.00 0.00 H new ATOM 0 HZ PHE A 52 6.192 -2.756 -7.322 1.00 0.00 H new ATOM 469 N SER A 53 9.786 -4.039 -2.671 1.00 0.00 N ATOM 470 CA SER A 53 10.524 -5.313 -2.752 1.00 0.00 C ATOM 471 C SER A 53 11.892 -5.314 -2.039 1.00 0.00 C ATOM 472 O SER A 53 12.548 -6.358 -1.982 1.00 0.00 O ATOM 473 CB SER A 53 10.719 -5.712 -4.221 1.00 0.00 C ATOM 474 OG SER A 53 9.471 -5.774 -4.891 1.00 0.00 O ATOM 0 H SER A 53 9.651 -3.599 -3.581 1.00 0.00 H new ATOM 0 HA SER A 53 9.907 -6.039 -2.223 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.368 -4.990 -4.716 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.217 -6.680 -4.278 1.00 0.00 H new ATOM 0 HG SER A 53 8.883 -5.067 -4.553 1.00 0.00 H new ATOM 480 N LYS A 54 12.331 -4.161 -1.507 1.00 0.00 N ATOM 481 CA LYS A 54 13.599 -3.966 -0.782 1.00 0.00 C ATOM 482 C LYS A 54 13.420 -3.280 0.589 1.00 0.00 C ATOM 483 O LYS A 54 14.418 -2.928 1.221 1.00 0.00 O ATOM 484 CB LYS A 54 14.604 -3.198 -1.669 1.00 0.00 C ATOM 485 CG LYS A 54 14.978 -3.916 -2.983 1.00 0.00 C ATOM 486 CD LYS A 54 14.167 -3.477 -4.216 1.00 0.00 C ATOM 487 CE LYS A 54 14.577 -2.076 -4.687 1.00 0.00 C ATOM 488 NZ LYS A 54 13.864 -1.692 -5.933 1.00 0.00 N ATOM 0 H LYS A 54 11.788 -3.300 -1.573 1.00 0.00 H new ATOM 0 HA LYS A 54 13.998 -4.957 -0.564 1.00 0.00 H new ATOM 0 HB2 LYS A 54 14.184 -2.222 -1.910 1.00 0.00 H new ATOM 0 HB3 LYS A 54 15.514 -3.021 -1.095 1.00 0.00 H new ATOM 0 HG2 LYS A 54 16.036 -3.747 -3.184 1.00 0.00 H new ATOM 0 HG3 LYS A 54 14.847 -4.989 -2.843 1.00 0.00 H new ATOM 0 HD2 LYS A 54 14.316 -4.192 -5.025 1.00 0.00 H new ATOM 0 HD3 LYS A 54 13.104 -3.485 -3.976 1.00 0.00 H new ATOM 0 HE2 LYS A 54 14.361 -1.350 -3.904 1.00 0.00 H new ATOM 0 HE3 LYS A 54 15.653 -2.049 -4.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 14.314 -0.850 -6.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 13.908 -2.477 -6.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 12.870 -1.480 -5.713 1.00 0.00 H new ATOM 502 N GLN A 55 12.181 -3.089 1.065 1.00 0.00 N ATOM 503 CA GLN A 55 11.901 -2.494 2.382 1.00 0.00 C ATOM 504 C GLN A 55 10.585 -2.988 3.016 1.00 0.00 C ATOM 505 O GLN A 55 10.602 -3.531 4.122 1.00 0.00 O ATOM 506 CB GLN A 55 11.895 -0.958 2.241 1.00 0.00 C ATOM 507 CG GLN A 55 11.816 -0.246 3.600 1.00 0.00 C ATOM 508 CD GLN A 55 11.752 1.270 3.435 1.00 0.00 C ATOM 509 OE1 GLN A 55 12.758 1.967 3.385 1.00 0.00 O ATOM 510 NE2 GLN A 55 10.567 1.835 3.338 1.00 0.00 N ATOM 0 H GLN A 55 11.341 -3.344 0.546 1.00 0.00 H new ATOM 0 HA GLN A 55 12.690 -2.815 3.062 1.00 0.00 H new ATOM 0 HB2 GLN A 55 12.798 -0.640 1.719 1.00 0.00 H new ATOM 0 HB3 GLN A 55 11.048 -0.656 1.626 1.00 0.00 H new ATOM 0 HG2 GLN A 55 10.936 -0.591 4.142 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.685 -0.511 4.202 1.00 0.00 H new ATOM 0 HE21 GLN A 55 9.724 1.262 3.379 1.00 0.00 H new ATOM 0 HE22 GLN A 55 10.492 2.846 3.222 1.00 0.00 H new ATOM 519 N CYS A 56 9.451 -2.802 2.327 1.00 0.00 N ATOM 520 CA CYS A 56 8.107 -2.908 2.909 1.00 0.00 C ATOM 521 C CYS A 56 7.389 -4.238 2.596 1.00 0.00 C ATOM 522 O CYS A 56 6.387 -4.568 3.238 1.00 0.00 O ATOM 523 CB CYS A 56 7.283 -1.708 2.411 1.00 0.00 C ATOM 524 SG CYS A 56 8.101 -0.160 2.883 1.00 0.00 S ATOM 0 H CYS A 56 9.442 -2.570 1.334 1.00 0.00 H new ATOM 0 HA CYS A 56 8.208 -2.897 3.994 1.00 0.00 H new ATOM 0 HB2 CYS A 56 7.173 -1.756 1.328 1.00 0.00 H new ATOM 0 HB3 CYS A 56 6.280 -1.743 2.835 1.00 0.00 H new ATOM 529 N ARG A 57 7.883 -4.995 1.610 1.00 0.00 N ATOM 530 CA ARG A 57 7.278 -6.229 1.071 1.00 0.00 C ATOM 531 C ARG A 57 8.326 -7.292 0.672 1.00 0.00 C ATOM 532 O ARG A 57 8.004 -8.225 -0.069 1.00 0.00 O ATOM 533 CB ARG A 57 6.365 -5.846 -0.119 1.00 0.00 C ATOM 534 CG ARG A 57 5.064 -6.669 -0.169 1.00 0.00 C ATOM 535 CD ARG A 57 3.838 -5.893 0.344 1.00 0.00 C ATOM 536 NE ARG A 57 4.057 -5.283 1.671 1.00 0.00 N ATOM 537 CZ ARG A 57 3.236 -4.478 2.317 1.00 0.00 C ATOM 538 NH1 ARG A 57 2.041 -4.210 1.889 1.00 0.00 N ATOM 539 NH2 ARG A 57 3.627 -3.906 3.416 1.00 0.00 N ATOM 0 H ARG A 57 8.757 -4.757 1.141 1.00 0.00 H new ATOM 0 HA ARG A 57 6.686 -6.698 1.857 1.00 0.00 H new ATOM 0 HB2 ARG A 57 6.116 -4.787 -0.053 1.00 0.00 H new ATOM 0 HB3 ARG A 57 6.913 -5.987 -1.050 1.00 0.00 H new ATOM 0 HG2 ARG A 57 4.882 -6.987 -1.196 1.00 0.00 H new ATOM 0 HG3 ARG A 57 5.190 -7.573 0.427 1.00 0.00 H new ATOM 0 HD2 ARG A 57 3.584 -5.111 -0.372 1.00 0.00 H new ATOM 0 HD3 ARG A 57 2.983 -6.568 0.397 1.00 0.00 H new ATOM 0 HE ARG A 57 4.936 -5.508 2.137 1.00 0.00 H new ATOM 0 HH11 ARG A 57 1.704 -4.628 1.022 1.00 0.00 H new ATOM 0 HH12 ARG A 57 1.438 -3.582 2.420 1.00 0.00 H new ATOM 0 HH21 ARG A 57 4.565 -4.080 3.776 1.00 0.00 H new ATOM 0 HH22 ARG A 57 2.996 -3.283 3.919 1.00 0.00 H new ATOM 553 N SER A 58 9.570 -7.129 1.142 1.00 0.00 N ATOM 554 CA SER A 58 10.748 -7.986 0.896 1.00 0.00 C ATOM 555 C SER A 58 10.482 -9.491 1.054 1.00 0.00 C ATOM 556 O SER A 58 9.929 -9.904 2.100 1.00 0.00 O ATOM 557 CB SER A 58 11.892 -7.576 1.828 1.00 0.00 C ATOM 558 OG SER A 58 12.136 -6.181 1.717 1.00 0.00 O ATOM 559 OXT SER A 58 10.863 -10.259 0.139 1.00 0.00 O ATOM 0 H SER A 58 9.801 -6.341 1.747 1.00 0.00 H new ATOM 0 HA SER A 58 11.014 -7.829 -0.149 1.00 0.00 H new ATOM 0 HB2 SER A 58 11.640 -7.828 2.858 1.00 0.00 H new ATOM 0 HB3 SER A 58 12.795 -8.132 1.575 1.00 0.00 H new ATOM 0 HG SER A 58 12.868 -5.928 2.318 1.00 0.00 H new TER 565 SER A 58 HETATM 566 ZN ZN A1059 -8.246 0.472 3.764 1.00 0.00 ZN HETATM 567 ZN ZN A1060 6.965 1.393 1.931 1.00 0.00 ZN