USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 278 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 51 HIS HE2 : A 51 HIS NE2 : A1060 ZNZN :(H bumps) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.046) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0101 USER MOD Single : A 25 TYR OH : rot 180:sc= 0.378 USER MOD Single : A 26 ASN : amide:sc= 0.6 K(o=0.6,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= -1.26 X(o=-1.3,f=-1.7) 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= 0.714 K(o=0.71,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+ 161:sc= 2.1 (180deg=1.46) USER MOD Single : A 48 GLN : amide:sc= 0.907 K(o=0.91,f=-0.061) USER MOD Single : A 53 SER OG : rot 28:sc= 0.00987 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 GLN : amide:sc= 0.922 K(o=0.92,f=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0.00839 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 22 -7.337 -0.489 -6.442 1.00 0.00 N ATOM 2 CA GLN A 22 -6.283 -1.445 -6.017 1.00 0.00 C ATOM 3 C GLN A 22 -6.469 -1.788 -4.539 1.00 0.00 C ATOM 4 O GLN A 22 -6.586 -0.884 -3.717 1.00 0.00 O ATOM 5 CB GLN A 22 -4.874 -0.879 -6.287 1.00 0.00 C ATOM 6 CG GLN A 22 -3.763 -1.913 -6.037 1.00 0.00 C ATOM 7 CD GLN A 22 -2.379 -1.376 -6.403 1.00 0.00 C ATOM 8 OE1 GLN A 22 -2.021 -0.242 -6.122 1.00 0.00 O ATOM 9 NE2 GLN A 22 -1.542 -2.163 -7.040 1.00 0.00 N ATOM 0 HA GLN A 22 -6.378 -2.358 -6.604 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.817 -0.533 -7.319 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.707 -0.011 -5.650 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.771 -2.205 -4.987 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.968 -2.811 -6.619 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.821 -3.113 -7.284 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.613 -1.824 -7.290 1.00 0.00 H new ATOM 20 N THR A 23 -6.522 -3.077 -4.190 1.00 0.00 N ATOM 21 CA THR A 23 -6.832 -3.579 -2.833 1.00 0.00 C ATOM 22 C THR A 23 -6.017 -2.908 -1.718 1.00 0.00 C ATOM 23 O THR A 23 -4.823 -2.654 -1.878 1.00 0.00 O ATOM 24 CB THR A 23 -6.645 -5.107 -2.785 1.00 0.00 C ATOM 25 OG1 THR A 23 -7.288 -5.683 -3.903 1.00 0.00 O ATOM 26 CG2 THR A 23 -7.264 -5.757 -1.546 1.00 0.00 C ATOM 0 H THR A 23 -6.346 -3.828 -4.858 1.00 0.00 H new ATOM 0 HA THR A 23 -7.873 -3.318 -2.640 1.00 0.00 H new ATOM 0 HB THR A 23 -5.569 -5.282 -2.771 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.173 -6.656 -3.881 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.095 -6.833 -1.577 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.803 -5.343 -0.649 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.336 -5.558 -1.528 1.00 0.00 H new ATOM 34 N CYS A 24 -6.667 -2.633 -0.583 1.00 0.00 N ATOM 35 CA CYS A 24 -6.078 -2.026 0.612 1.00 0.00 C ATOM 36 C CYS A 24 -4.922 -2.846 1.224 1.00 0.00 C ATOM 37 O CYS A 24 -4.915 -4.079 1.163 1.00 0.00 O ATOM 38 CB CYS A 24 -7.210 -1.875 1.631 1.00 0.00 C ATOM 39 SG CYS A 24 -6.709 -0.747 2.956 1.00 0.00 S ATOM 0 H CYS A 24 -7.660 -2.836 -0.468 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.634 -1.070 0.334 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.105 -1.495 1.138 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.466 -2.849 2.049 1.00 0.00 H new ATOM 44 N TYR A 25 -4.003 -2.164 1.913 1.00 0.00 N ATOM 45 CA TYR A 25 -3.024 -2.789 2.818 1.00 0.00 C ATOM 46 C TYR A 25 -3.646 -3.429 4.081 1.00 0.00 C ATOM 47 O TYR A 25 -2.980 -4.213 4.762 1.00 0.00 O ATOM 48 CB TYR A 25 -1.946 -1.767 3.219 1.00 0.00 C ATOM 49 CG TYR A 25 -2.274 -0.871 4.407 1.00 0.00 C ATOM 50 CD1 TYR A 25 -3.407 -0.035 4.386 1.00 0.00 C ATOM 51 CD2 TYR A 25 -1.457 -0.895 5.558 1.00 0.00 C ATOM 52 CE1 TYR A 25 -3.734 0.749 5.504 1.00 0.00 C ATOM 53 CE2 TYR A 25 -1.764 -0.088 6.670 1.00 0.00 C ATOM 54 CZ TYR A 25 -2.910 0.738 6.646 1.00 0.00 C ATOM 55 OH TYR A 25 -3.241 1.515 7.714 1.00 0.00 O ATOM 0 H TYR A 25 -3.914 -1.149 1.860 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.578 -3.609 2.255 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -1.027 -2.309 3.443 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.740 -1.131 2.358 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.029 0.003 3.504 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.589 -1.538 5.586 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.622 1.364 5.488 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.124 -0.100 7.540 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.575 1.397 8.423 1.00 0.00 H new ATOM 65 N ASN A 26 -4.907 -3.104 4.399 1.00 0.00 N ATOM 66 CA ASN A 26 -5.564 -3.435 5.668 1.00 0.00 C ATOM 67 C ASN A 26 -7.011 -3.934 5.491 1.00 0.00 C ATOM 68 O ASN A 26 -7.385 -4.964 6.057 1.00 0.00 O ATOM 69 CB ASN A 26 -5.524 -2.163 6.538 1.00 0.00 C ATOM 70 CG ASN A 26 -6.308 -2.306 7.833 1.00 0.00 C ATOM 71 OD1 ASN A 26 -5.821 -2.830 8.826 1.00 0.00 O ATOM 72 ND2 ASN A 26 -7.544 -1.856 7.867 1.00 0.00 N ATOM 0 H ASN A 26 -5.514 -2.589 3.761 1.00 0.00 H new ATOM 0 HA ASN A 26 -5.035 -4.262 6.141 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.487 -1.922 6.772 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.925 -1.326 5.967 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.095 -1.944 8.721 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.951 -1.419 7.040 1.00 0.00 H new ATOM 79 N CYS A 27 -7.822 -3.211 4.712 1.00 0.00 N ATOM 80 CA CYS A 27 -9.275 -3.380 4.641 1.00 0.00 C ATOM 81 C CYS A 27 -9.737 -4.553 3.741 1.00 0.00 C ATOM 82 O CYS A 27 -10.920 -4.904 3.747 1.00 0.00 O ATOM 83 CB CYS A 27 -9.879 -2.047 4.171 1.00 0.00 C ATOM 84 SG CYS A 27 -9.326 -0.670 5.226 1.00 0.00 S ATOM 0 H CYS A 27 -7.476 -2.473 4.098 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.632 -3.647 5.636 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.589 -1.857 3.138 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -10.967 -2.110 4.190 1.00 0.00 H new ATOM 89 N GLY A 28 -8.828 -5.152 2.957 1.00 0.00 N ATOM 90 CA GLY A 28 -9.113 -6.278 2.054 1.00 0.00 C ATOM 91 C GLY A 28 -10.153 -5.984 0.959 1.00 0.00 C ATOM 92 O GLY A 28 -10.864 -6.895 0.527 1.00 0.00 O ATOM 0 H GLY A 28 -7.851 -4.860 2.933 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.183 -6.587 1.577 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.462 -7.122 2.649 1.00 0.00 H new ATOM 96 N LYS A 29 -10.262 -4.719 0.522 1.00 0.00 N ATOM 97 CA LYS A 29 -11.326 -4.204 -0.361 1.00 0.00 C ATOM 98 C LYS A 29 -10.726 -3.601 -1.648 1.00 0.00 C ATOM 99 O LYS A 29 -9.972 -2.629 -1.534 1.00 0.00 O ATOM 100 CB LYS A 29 -12.147 -3.182 0.451 1.00 0.00 C ATOM 101 CG LYS A 29 -13.392 -2.628 -0.262 1.00 0.00 C ATOM 102 CD LYS A 29 -14.508 -3.677 -0.408 1.00 0.00 C ATOM 103 CE LYS A 29 -15.758 -3.037 -1.026 1.00 0.00 C ATOM 104 NZ LYS A 29 -16.873 -4.015 -1.134 1.00 0.00 N ATOM 0 H LYS A 29 -9.588 -3.999 0.782 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.984 -5.007 -0.692 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.461 -3.651 1.384 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.498 -2.347 0.716 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -13.774 -1.772 0.295 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -13.109 -2.265 -1.250 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.164 -4.500 -1.035 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -14.751 -4.099 0.567 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -16.073 -2.190 -0.417 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -15.517 -2.647 -2.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -17.703 -3.551 -1.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -16.579 -4.811 -1.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -17.118 -4.368 -0.187 1.00 0.00 H new ATOM 118 N PRO A 30 -11.023 -4.137 -2.854 1.00 0.00 N ATOM 119 CA PRO A 30 -10.452 -3.697 -4.140 1.00 0.00 C ATOM 120 C PRO A 30 -10.539 -2.197 -4.464 1.00 0.00 C ATOM 121 O PRO A 30 -9.640 -1.661 -5.116 1.00 0.00 O ATOM 122 CB PRO A 30 -11.179 -4.511 -5.214 1.00 0.00 C ATOM 123 CG PRO A 30 -11.519 -5.809 -4.494 1.00 0.00 C ATOM 124 CD PRO A 30 -11.825 -5.339 -3.074 1.00 0.00 C ATOM 0 HA PRO A 30 -9.376 -3.868 -4.093 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -12.074 -4.001 -5.569 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.546 -4.687 -6.084 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -12.374 -6.311 -4.947 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.688 -6.514 -4.516 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -12.887 -5.124 -2.957 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -11.574 -6.111 -2.347 1.00 0.00 H new ATOM 132 N GLY A 31 -11.585 -1.505 -3.998 1.00 0.00 N ATOM 133 CA GLY A 31 -11.871 -0.085 -4.275 1.00 0.00 C ATOM 134 C GLY A 31 -11.000 0.926 -3.516 1.00 0.00 C ATOM 135 O GLY A 31 -11.468 2.017 -3.178 1.00 0.00 O ATOM 0 H GLY A 31 -12.286 -1.933 -3.393 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.751 0.090 -5.344 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -12.916 0.110 -4.035 1.00 0.00 H new ATOM 139 N HIS A 32 -9.751 0.568 -3.213 1.00 0.00 N ATOM 140 CA HIS A 32 -8.787 1.406 -2.501 1.00 0.00 C ATOM 141 C HIS A 32 -7.754 2.068 -3.427 1.00 0.00 C ATOM 142 O HIS A 32 -7.598 1.724 -4.603 1.00 0.00 O ATOM 143 CB HIS A 32 -8.132 0.586 -1.376 1.00 0.00 C ATOM 144 CG HIS A 32 -8.913 0.638 -0.092 1.00 0.00 C ATOM 145 ND1 HIS A 32 -10.097 -0.007 0.170 1.00 0.00 N ATOM 146 CD2 HIS A 32 -8.554 1.304 1.047 1.00 0.00 C ATOM 147 CE1 HIS A 32 -10.448 0.266 1.439 1.00 0.00 C ATOM 148 NE2 HIS A 32 -9.522 1.047 2.027 1.00 0.00 N ATOM 0 H HIS A 32 -9.371 -0.344 -3.465 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.329 2.241 -2.058 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -8.036 -0.451 -1.696 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.124 0.960 -1.199 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.676 1.921 1.170 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -11.347 -0.091 1.919 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -9.525 1.383 2.990 1.00 0.00 H new ATOM 156 N LEU A 33 -7.070 3.064 -2.862 1.00 0.00 N ATOM 157 CA LEU A 33 -6.067 3.940 -3.471 1.00 0.00 C ATOM 158 C LEU A 33 -5.116 4.436 -2.367 1.00 0.00 C ATOM 159 O LEU A 33 -5.428 4.326 -1.177 1.00 0.00 O ATOM 160 CB LEU A 33 -6.773 5.162 -4.111 1.00 0.00 C ATOM 161 CG LEU A 33 -7.616 4.899 -5.372 1.00 0.00 C ATOM 162 CD1 LEU A 33 -8.294 6.198 -5.807 1.00 0.00 C ATOM 163 CD2 LEU A 33 -6.763 4.397 -6.540 1.00 0.00 C ATOM 0 H LEU A 33 -7.216 3.299 -1.880 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.512 3.396 -4.235 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.420 5.612 -3.358 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.012 5.901 -4.360 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.348 4.132 -5.119 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -8.892 6.015 -6.700 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -8.939 6.558 -5.006 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -7.535 6.949 -6.026 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.400 4.225 -7.408 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -6.008 5.143 -6.786 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.273 3.465 -6.259 1.00 0.00 H new ATOM 175 N SER A 34 -4.025 5.094 -2.763 1.00 0.00 N ATOM 176 CA SER A 34 -3.084 5.833 -1.898 1.00 0.00 C ATOM 177 C SER A 34 -3.697 6.971 -1.056 1.00 0.00 C ATOM 178 O SER A 34 -2.977 7.603 -0.280 1.00 0.00 O ATOM 179 CB SER A 34 -1.956 6.396 -2.773 1.00 0.00 C ATOM 180 OG SER A 34 -1.266 5.327 -3.402 1.00 0.00 O ATOM 0 H SER A 34 -3.754 5.132 -3.746 1.00 0.00 H new ATOM 0 HA SER A 34 -2.725 5.109 -1.167 1.00 0.00 H new ATOM 0 HB2 SER A 34 -2.367 7.070 -3.525 1.00 0.00 H new ATOM 0 HB3 SER A 34 -1.266 6.980 -2.164 1.00 0.00 H new ATOM 0 HG SER A 34 -0.547 5.687 -3.962 1.00 0.00 H new ATOM 186 N SER A 35 -5.000 7.230 -1.197 1.00 0.00 N ATOM 187 CA SER A 35 -5.791 8.224 -0.455 1.00 0.00 C ATOM 188 C SER A 35 -7.069 7.654 0.196 1.00 0.00 C ATOM 189 O SER A 35 -7.658 8.315 1.055 1.00 0.00 O ATOM 190 CB SER A 35 -6.169 9.367 -1.405 1.00 0.00 C ATOM 191 OG SER A 35 -6.894 8.857 -2.517 1.00 0.00 O ATOM 0 H SER A 35 -5.569 6.721 -1.874 1.00 0.00 H new ATOM 0 HA SER A 35 -5.164 8.574 0.365 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.771 10.106 -0.876 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.269 9.876 -1.750 1.00 0.00 H new ATOM 0 HG SER A 35 -7.133 9.594 -3.118 1.00 0.00 H new ATOM 197 N GLN A 36 -7.494 6.430 -0.158 1.00 0.00 N ATOM 198 CA GLN A 36 -8.601 5.721 0.512 1.00 0.00 C ATOM 199 C GLN A 36 -8.163 5.193 1.896 1.00 0.00 C ATOM 200 O GLN A 36 -8.930 5.249 2.860 1.00 0.00 O ATOM 201 CB GLN A 36 -9.078 4.568 -0.389 1.00 0.00 C ATOM 202 CG GLN A 36 -10.459 4.002 -0.004 1.00 0.00 C ATOM 203 CD GLN A 36 -11.606 4.840 -0.564 1.00 0.00 C ATOM 204 OE1 GLN A 36 -12.003 5.855 -0.009 1.00 0.00 O ATOM 205 NE2 GLN A 36 -12.182 4.456 -1.688 1.00 0.00 N ATOM 0 H GLN A 36 -7.077 5.899 -0.923 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.425 6.416 0.675 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -9.115 4.918 -1.421 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -8.344 3.763 -0.351 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.546 2.980 -0.372 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.541 3.958 1.082 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -11.862 3.612 -2.163 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -12.947 5.004 -2.082 1.00 0.00 H new ATOM 214 N CYS A 37 -6.897 4.762 1.983 1.00 0.00 N ATOM 215 CA CYS A 37 -6.136 4.462 3.197 1.00 0.00 C ATOM 216 C CYS A 37 -4.705 5.029 3.074 1.00 0.00 C ATOM 217 O CYS A 37 -4.345 5.617 2.050 1.00 0.00 O ATOM 218 CB CYS A 37 -6.124 2.939 3.439 1.00 0.00 C ATOM 219 SG CYS A 37 -7.519 2.441 4.489 1.00 0.00 S ATOM 0 H CYS A 37 -6.340 4.603 1.143 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.610 4.937 4.056 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.176 2.414 2.485 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.186 2.649 3.912 1.00 0.00 H new ATOM 224 N ARG A 38 -3.874 4.832 4.111 1.00 0.00 N ATOM 225 CA ARG A 38 -2.456 5.236 4.126 1.00 0.00 C ATOM 226 C ARG A 38 -1.670 4.703 2.919 1.00 0.00 C ATOM 227 O ARG A 38 -0.821 5.428 2.401 1.00 0.00 O ATOM 228 CB ARG A 38 -1.769 4.822 5.442 1.00 0.00 C ATOM 229 CG ARG A 38 -2.105 5.686 6.676 1.00 0.00 C ATOM 230 CD ARG A 38 -3.199 5.134 7.604 1.00 0.00 C ATOM 231 NE ARG A 38 -4.567 5.503 7.180 1.00 0.00 N ATOM 232 CZ ARG A 38 -5.581 4.695 6.921 1.00 0.00 C ATOM 233 NH1 ARG A 38 -5.473 3.400 6.939 1.00 0.00 N ATOM 234 NH2 ARG A 38 -6.738 5.182 6.587 1.00 0.00 N ATOM 0 H ARG A 38 -4.172 4.381 4.976 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.451 6.324 4.055 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -2.039 3.789 5.661 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.690 4.844 5.289 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.194 5.821 7.260 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.412 6.673 6.331 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -3.119 4.048 7.643 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -3.028 5.503 8.615 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.750 6.501 7.075 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.577 2.966 7.160 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.284 2.818 6.732 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.867 6.192 6.524 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.517 4.555 6.388 1.00 0.00 H new ATOM 248 N ALA A 39 -1.981 3.497 2.438 1.00 0.00 N ATOM 249 CA ALA A 39 -1.489 2.926 1.178 1.00 0.00 C ATOM 250 C ALA A 39 -2.399 1.781 0.664 1.00 0.00 C ATOM 251 O ALA A 39 -3.124 1.173 1.458 1.00 0.00 O ATOM 252 CB ALA A 39 -0.072 2.381 1.421 1.00 0.00 C ATOM 0 H ALA A 39 -2.608 2.864 2.935 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.488 3.707 0.418 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.316 1.951 0.498 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.579 3.193 1.745 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.105 1.613 2.193 1.00 0.00 H new ATOM 258 N PRO A 40 -2.336 1.419 -0.633 1.00 0.00 N ATOM 259 CA PRO A 40 -2.794 0.114 -1.118 1.00 0.00 C ATOM 260 C PRO A 40 -1.822 -1.007 -0.692 1.00 0.00 C ATOM 261 O PRO A 40 -0.740 -0.744 -0.163 1.00 0.00 O ATOM 262 CB PRO A 40 -2.863 0.275 -2.640 1.00 0.00 C ATOM 263 CG PRO A 40 -1.722 1.246 -2.937 1.00 0.00 C ATOM 264 CD PRO A 40 -1.717 2.170 -1.720 1.00 0.00 C ATOM 0 HA PRO A 40 -3.759 -0.176 -0.702 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.726 -0.677 -3.153 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.826 0.674 -2.960 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.771 0.726 -3.050 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.895 1.799 -3.860 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.700 2.464 -1.460 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.271 3.086 -1.925 1.00 0.00 H new ATOM 272 N LYS A 41 -2.174 -2.268 -0.981 1.00 0.00 N ATOM 273 CA LYS A 41 -1.423 -3.503 -0.652 1.00 0.00 C ATOM 274 C LYS A 41 0.046 -3.530 -1.115 1.00 0.00 C ATOM 275 O LYS A 41 0.837 -4.319 -0.603 1.00 0.00 O ATOM 276 CB LYS A 41 -2.228 -4.704 -1.190 1.00 0.00 C ATOM 277 CG LYS A 41 -1.764 -6.064 -0.640 1.00 0.00 C ATOM 278 CD LYS A 41 -2.720 -7.185 -1.067 1.00 0.00 C ATOM 279 CE LYS A 41 -2.223 -8.530 -0.524 1.00 0.00 C ATOM 280 NZ LYS A 41 -3.117 -9.650 -0.924 1.00 0.00 N ATOM 0 H LYS A 41 -3.040 -2.473 -1.480 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.330 -3.549 0.433 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.280 -4.563 -0.943 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.155 -4.719 -2.277 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.759 -6.282 -1.000 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.711 -6.021 0.448 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.724 -6.981 -0.694 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.786 -7.224 -2.154 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.215 -8.720 -0.891 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.162 -8.483 0.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.749 -10.543 -0.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -4.073 -9.481 -0.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.155 -9.710 -1.962 1.00 0.00 H new ATOM 294 N VAL A 42 0.433 -2.634 -2.023 1.00 0.00 N ATOM 295 CA VAL A 42 1.826 -2.345 -2.412 1.00 0.00 C ATOM 296 C VAL A 42 2.723 -1.989 -1.211 1.00 0.00 C ATOM 297 O VAL A 42 3.896 -2.357 -1.201 1.00 0.00 O ATOM 298 CB VAL A 42 1.848 -1.192 -3.442 1.00 0.00 C ATOM 299 CG1 VAL A 42 3.256 -0.877 -3.953 1.00 0.00 C ATOM 300 CG2 VAL A 42 0.988 -1.519 -4.672 1.00 0.00 C ATOM 0 H VAL A 42 -0.240 -2.062 -2.533 1.00 0.00 H new ATOM 0 HA VAL A 42 2.232 -3.256 -2.852 1.00 0.00 H new ATOM 0 HB VAL A 42 1.452 -0.330 -2.905 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.208 -0.060 -4.673 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.890 -0.586 -3.116 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.674 -1.761 -4.435 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.027 -0.687 -5.375 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.370 -2.419 -5.154 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -0.044 -1.684 -4.361 1.00 0.00 H new ATOM 310 N CYS A 43 2.186 -1.300 -0.197 1.00 0.00 N ATOM 311 CA CYS A 43 2.939 -0.723 0.922 1.00 0.00 C ATOM 312 C CYS A 43 2.080 -0.666 2.210 1.00 0.00 C ATOM 313 O CYS A 43 1.178 -1.480 2.416 1.00 0.00 O ATOM 314 CB CYS A 43 3.444 0.656 0.441 1.00 0.00 C ATOM 315 SG CYS A 43 4.725 1.324 1.540 1.00 0.00 S ATOM 0 H CYS A 43 1.184 -1.123 -0.131 1.00 0.00 H new ATOM 0 HA CYS A 43 3.793 -1.340 1.202 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.843 0.565 -0.569 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.607 1.353 0.392 1.00 0.00 H new ATOM 320 N PHE A 44 2.395 0.277 3.094 1.00 0.00 N ATOM 321 CA PHE A 44 1.634 0.675 4.281 1.00 0.00 C ATOM 322 C PHE A 44 1.687 2.196 4.549 1.00 0.00 C ATOM 323 O PHE A 44 0.846 2.708 5.290 1.00 0.00 O ATOM 324 CB PHE A 44 2.152 -0.101 5.504 1.00 0.00 C ATOM 325 CG PHE A 44 3.488 0.382 6.046 1.00 0.00 C ATOM 326 CD1 PHE A 44 4.693 0.012 5.416 1.00 0.00 C ATOM 327 CD2 PHE A 44 3.525 1.225 7.173 1.00 0.00 C ATOM 328 CE1 PHE A 44 5.922 0.487 5.909 1.00 0.00 C ATOM 329 CE2 PHE A 44 4.755 1.698 7.667 1.00 0.00 C ATOM 330 CZ PHE A 44 5.954 1.330 7.033 1.00 0.00 C ATOM 0 H PHE A 44 3.250 0.824 2.995 1.00 0.00 H new ATOM 0 HA PHE A 44 0.588 0.431 4.095 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.409 -0.037 6.299 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.243 -1.154 5.237 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.673 -0.637 4.553 1.00 0.00 H new ATOM 0 HD2 PHE A 44 2.605 1.510 7.661 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.843 0.203 5.422 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.777 2.343 8.533 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.899 1.694 7.409 1.00 0.00 H new ATOM 340 N LYS A 45 2.658 2.920 3.960 1.00 0.00 N ATOM 341 CA LYS A 45 2.915 4.352 4.215 1.00 0.00 C ATOM 342 C LYS A 45 3.653 5.048 3.061 1.00 0.00 C ATOM 343 O LYS A 45 3.116 5.980 2.464 1.00 0.00 O ATOM 344 CB LYS A 45 3.726 4.456 5.526 1.00 0.00 C ATOM 345 CG LYS A 45 4.078 5.899 5.932 1.00 0.00 C ATOM 346 CD LYS A 45 4.942 5.958 7.201 1.00 0.00 C ATOM 347 CE LYS A 45 6.341 5.364 6.973 1.00 0.00 C ATOM 348 NZ LYS A 45 7.208 5.523 8.170 1.00 0.00 N ATOM 0 H LYS A 45 3.301 2.517 3.278 1.00 0.00 H new ATOM 0 HA LYS A 45 1.959 4.869 4.301 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.157 3.992 6.331 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.648 3.885 5.417 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.608 6.385 5.113 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.159 6.462 6.095 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.037 6.994 7.527 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.444 5.415 8.004 1.00 0.00 H new ATOM 0 HE2 LYS A 45 6.251 4.306 6.727 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.808 5.852 6.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 8.143 5.110 7.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.314 6.534 8.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.774 5.036 8.980 1.00 0.00 H new ATOM 362 N CYS A 46 4.881 4.612 2.766 1.00 0.00 N ATOM 363 CA CYS A 46 5.832 5.284 1.875 1.00 0.00 C ATOM 364 C CYS A 46 5.488 5.183 0.373 1.00 0.00 C ATOM 365 O CYS A 46 5.747 6.135 -0.366 1.00 0.00 O ATOM 366 CB CYS A 46 7.260 4.795 2.200 1.00 0.00 C ATOM 367 SG CYS A 46 7.328 3.112 2.884 1.00 0.00 S ATOM 0 H CYS A 46 5.255 3.747 3.157 1.00 0.00 H new ATOM 0 HA CYS A 46 5.764 6.354 2.072 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.861 4.831 1.291 1.00 0.00 H new ATOM 0 HB3 CYS A 46 7.716 5.484 2.911 1.00 0.00 H new ATOM 372 N LYS A 47 4.851 4.082 -0.059 1.00 0.00 N ATOM 373 CA LYS A 47 4.159 3.855 -1.355 1.00 0.00 C ATOM 374 C LYS A 47 4.835 4.373 -2.647 1.00 0.00 C ATOM 375 O LYS A 47 4.154 4.654 -3.633 1.00 0.00 O ATOM 376 CB LYS A 47 2.671 4.242 -1.195 1.00 0.00 C ATOM 377 CG LYS A 47 2.396 5.748 -1.011 1.00 0.00 C ATOM 378 CD LYS A 47 1.037 5.984 -0.342 1.00 0.00 C ATOM 379 CE LYS A 47 0.873 7.470 0.005 1.00 0.00 C ATOM 380 NZ LYS A 47 -0.340 7.715 0.830 1.00 0.00 N ATOM 0 H LYS A 47 4.798 3.253 0.534 1.00 0.00 H new ATOM 0 HA LYS A 47 4.246 2.788 -1.558 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.126 3.895 -2.073 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.264 3.708 -0.336 1.00 0.00 H new ATOM 0 HG2 LYS A 47 3.185 6.193 -0.405 1.00 0.00 H new ATOM 0 HG3 LYS A 47 2.419 6.246 -1.980 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.235 5.667 -1.008 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.958 5.380 0.562 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.755 7.817 0.544 1.00 0.00 H new ATOM 0 HE3 LYS A 47 0.811 8.053 -0.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -0.255 8.635 1.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -1.181 7.719 0.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -0.433 6.963 1.542 1.00 0.00 H new ATOM 394 N GLN A 48 6.169 4.473 -2.672 1.00 0.00 N ATOM 395 CA GLN A 48 6.951 4.875 -3.856 1.00 0.00 C ATOM 396 C GLN A 48 6.935 3.794 -4.968 1.00 0.00 C ATOM 397 O GLN A 48 6.823 2.608 -4.637 1.00 0.00 O ATOM 398 CB GLN A 48 8.402 5.205 -3.445 1.00 0.00 C ATOM 399 CG GLN A 48 8.537 6.331 -2.408 1.00 0.00 C ATOM 400 CD GLN A 48 7.877 7.635 -2.856 1.00 0.00 C ATOM 401 OE1 GLN A 48 8.343 8.325 -3.756 1.00 0.00 O ATOM 402 NE2 GLN A 48 6.765 8.016 -2.267 1.00 0.00 N ATOM 0 H GLN A 48 6.750 4.274 -1.857 1.00 0.00 H new ATOM 0 HA GLN A 48 6.480 5.766 -4.271 1.00 0.00 H new ATOM 0 HB2 GLN A 48 8.865 4.303 -3.044 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.963 5.482 -4.337 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.090 6.008 -1.468 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.594 6.513 -2.212 1.00 0.00 H new ATOM 0 HE21 GLN A 48 6.366 7.452 -1.517 1.00 0.00 H new ATOM 0 HE22 GLN A 48 6.301 8.876 -2.560 1.00 0.00 H new ATOM 411 N PRO A 49 7.099 4.156 -6.264 1.00 0.00 N ATOM 412 CA PRO A 49 6.876 3.278 -7.429 1.00 0.00 C ATOM 413 C PRO A 49 7.571 1.902 -7.495 1.00 0.00 C ATOM 414 O PRO A 49 7.113 1.045 -8.254 1.00 0.00 O ATOM 415 CB PRO A 49 7.280 4.112 -8.650 1.00 0.00 C ATOM 416 CG PRO A 49 6.977 5.539 -8.216 1.00 0.00 C ATOM 417 CD PRO A 49 7.331 5.522 -6.732 1.00 0.00 C ATOM 0 HA PRO A 49 5.830 2.979 -7.369 1.00 0.00 H new ATOM 0 HB2 PRO A 49 8.334 3.981 -8.895 1.00 0.00 H new ATOM 0 HB3 PRO A 49 6.710 3.831 -9.535 1.00 0.00 H new ATOM 0 HG2 PRO A 49 7.575 6.265 -8.766 1.00 0.00 H new ATOM 0 HG3 PRO A 49 5.931 5.798 -8.380 1.00 0.00 H new ATOM 0 HD2 PRO A 49 8.370 5.813 -6.578 1.00 0.00 H new ATOM 0 HD3 PRO A 49 6.716 6.231 -6.178 1.00 0.00 H new ATOM 425 N GLY A 50 8.658 1.667 -6.746 1.00 0.00 N ATOM 426 CA GLY A 50 9.404 0.391 -6.772 1.00 0.00 C ATOM 427 C GLY A 50 10.158 0.012 -5.488 1.00 0.00 C ATOM 428 O GLY A 50 10.816 -1.028 -5.447 1.00 0.00 O ATOM 0 H GLY A 50 9.049 2.355 -6.102 1.00 0.00 H new ATOM 0 HA2 GLY A 50 8.702 -0.410 -7.005 1.00 0.00 H new ATOM 0 HA3 GLY A 50 10.123 0.433 -7.590 1.00 0.00 H new ATOM 432 N HIS A 51 10.071 0.829 -4.432 1.00 0.00 N ATOM 433 CA HIS A 51 10.778 0.620 -3.156 1.00 0.00 C ATOM 434 C HIS A 51 10.352 -0.656 -2.395 1.00 0.00 C ATOM 435 O HIS A 51 11.115 -1.209 -1.601 1.00 0.00 O ATOM 436 CB HIS A 51 10.546 1.852 -2.264 1.00 0.00 C ATOM 437 CG HIS A 51 9.211 1.838 -1.550 1.00 0.00 C ATOM 438 ND1 HIS A 51 7.953 1.815 -2.121 1.00 0.00 N ATOM 439 CD2 HIS A 51 9.040 1.619 -0.212 1.00 0.00 C ATOM 440 CE1 HIS A 51 7.059 1.569 -1.153 1.00 0.00 C ATOM 441 NE2 HIS A 51 7.673 1.451 0.034 1.00 0.00 N ATOM 0 H HIS A 51 9.497 1.672 -4.437 1.00 0.00 H new ATOM 0 HA HIS A 51 11.832 0.484 -3.396 1.00 0.00 H new ATOM 0 HB2 HIS A 51 11.344 1.910 -1.524 1.00 0.00 H new ATOM 0 HB3 HIS A 51 10.612 2.752 -2.876 1.00 0.00 H new ATOM 0 HD1 HIS A 51 7.741 1.960 -3.108 1.00 0.00 H new ATOM 0 HD2 HIS A 51 9.825 1.582 0.528 1.00 0.00 H new ATOM 0 HE1 HIS A 51 5.994 1.478 -1.307 1.00 0.00 H new ATOM 449 N PHE A 52 9.111 -1.105 -2.598 1.00 0.00 N ATOM 450 CA PHE A 52 8.444 -2.100 -1.756 1.00 0.00 C ATOM 451 C PHE A 52 9.128 -3.472 -1.794 1.00 0.00 C ATOM 452 O PHE A 52 9.319 -4.080 -0.741 1.00 0.00 O ATOM 453 CB PHE A 52 6.960 -2.179 -2.143 1.00 0.00 C ATOM 454 CG PHE A 52 6.670 -2.341 -3.625 1.00 0.00 C ATOM 455 CD1 PHE A 52 6.566 -3.624 -4.194 1.00 0.00 C ATOM 456 CD2 PHE A 52 6.490 -1.204 -4.439 1.00 0.00 C ATOM 457 CE1 PHE A 52 6.300 -3.770 -5.568 1.00 0.00 C ATOM 458 CE2 PHE A 52 6.217 -1.351 -5.809 1.00 0.00 C ATOM 459 CZ PHE A 52 6.126 -2.634 -6.376 1.00 0.00 C ATOM 0 H PHE A 52 8.529 -0.779 -3.370 1.00 0.00 H new ATOM 0 HA PHE A 52 8.523 -1.775 -0.718 1.00 0.00 H new ATOM 0 HB2 PHE A 52 6.509 -3.017 -1.610 1.00 0.00 H new ATOM 0 HB3 PHE A 52 6.464 -1.274 -1.792 1.00 0.00 H new ATOM 0 HD1 PHE A 52 6.691 -4.499 -3.574 1.00 0.00 H new ATOM 0 HD2 PHE A 52 6.562 -0.217 -4.008 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.230 -4.756 -6.002 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.077 -0.477 -6.428 1.00 0.00 H new ATOM 0 HZ PHE A 52 5.923 -2.746 -7.431 1.00 0.00 H new ATOM 469 N SER A 53 9.590 -3.914 -2.967 1.00 0.00 N ATOM 470 CA SER A 53 10.308 -5.185 -3.177 1.00 0.00 C ATOM 471 C SER A 53 11.662 -5.295 -2.450 1.00 0.00 C ATOM 472 O SER A 53 12.280 -6.360 -2.471 1.00 0.00 O ATOM 473 CB SER A 53 10.531 -5.416 -4.677 1.00 0.00 C ATOM 474 OG SER A 53 9.294 -5.406 -5.372 1.00 0.00 O ATOM 0 H SER A 53 9.473 -3.382 -3.829 1.00 0.00 H new ATOM 0 HA SER A 53 9.665 -5.950 -2.742 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.185 -4.641 -5.077 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.034 -6.370 -4.833 1.00 0.00 H new ATOM 0 HG SER A 53 8.654 -4.839 -4.893 1.00 0.00 H new ATOM 480 N LYS A 54 12.123 -4.216 -1.795 1.00 0.00 N ATOM 481 CA LYS A 54 13.376 -4.141 -1.023 1.00 0.00 C ATOM 482 C LYS A 54 13.218 -3.476 0.358 1.00 0.00 C ATOM 483 O LYS A 54 14.226 -3.151 0.991 1.00 0.00 O ATOM 484 CB LYS A 54 14.470 -3.486 -1.893 1.00 0.00 C ATOM 485 CG LYS A 54 14.169 -2.026 -2.285 1.00 0.00 C ATOM 486 CD LYS A 54 15.331 -1.353 -3.030 1.00 0.00 C ATOM 487 CE LYS A 54 15.578 -1.983 -4.407 1.00 0.00 C ATOM 488 NZ LYS A 54 16.691 -1.307 -5.124 1.00 0.00 N ATOM 0 H LYS A 54 11.611 -3.334 -1.789 1.00 0.00 H new ATOM 0 HA LYS A 54 13.684 -5.158 -0.781 1.00 0.00 H new ATOM 0 HB2 LYS A 54 15.417 -3.519 -1.354 1.00 0.00 H new ATOM 0 HB3 LYS A 54 14.600 -4.076 -2.801 1.00 0.00 H new ATOM 0 HG2 LYS A 54 13.279 -2.000 -2.913 1.00 0.00 H new ATOM 0 HG3 LYS A 54 13.941 -1.454 -1.386 1.00 0.00 H new ATOM 0 HD2 LYS A 54 15.116 -0.291 -3.151 1.00 0.00 H new ATOM 0 HD3 LYS A 54 16.238 -1.428 -2.430 1.00 0.00 H new ATOM 0 HE2 LYS A 54 15.810 -3.041 -4.288 1.00 0.00 H new ATOM 0 HE3 LYS A 54 14.669 -1.922 -5.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 16.831 -1.758 -6.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 16.458 -0.303 -5.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 17.564 -1.387 -4.564 1.00 0.00 H new ATOM 502 N GLN A 55 11.983 -3.268 0.836 1.00 0.00 N ATOM 503 CA GLN A 55 11.715 -2.649 2.146 1.00 0.00 C ATOM 504 C GLN A 55 10.412 -3.122 2.826 1.00 0.00 C ATOM 505 O GLN A 55 10.438 -3.439 4.020 1.00 0.00 O ATOM 506 CB GLN A 55 11.688 -1.118 1.972 1.00 0.00 C ATOM 507 CG GLN A 55 11.741 -0.384 3.320 1.00 0.00 C ATOM 508 CD GLN A 55 11.519 1.117 3.159 1.00 0.00 C ATOM 509 OE1 GLN A 55 12.440 1.900 2.951 1.00 0.00 O ATOM 510 NE2 GLN A 55 10.290 1.569 3.252 1.00 0.00 N ATOM 0 H GLN A 55 11.138 -3.524 0.325 1.00 0.00 H new ATOM 0 HA GLN A 55 12.519 -2.965 2.811 1.00 0.00 H new ATOM 0 HB2 GLN A 55 12.533 -0.808 1.357 1.00 0.00 H new ATOM 0 HB3 GLN A 55 10.783 -0.830 1.438 1.00 0.00 H new ATOM 0 HG2 GLN A 55 10.982 -0.794 3.987 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.708 -0.560 3.791 1.00 0.00 H new ATOM 0 HE21 GLN A 55 9.520 0.922 3.425 1.00 0.00 H new ATOM 0 HE22 GLN A 55 10.105 2.567 3.151 1.00 0.00 H new ATOM 519 N CYS A 56 9.292 -3.172 2.095 1.00 0.00 N ATOM 520 CA CYS A 56 7.940 -3.284 2.670 1.00 0.00 C ATOM 521 C CYS A 56 7.236 -4.616 2.340 1.00 0.00 C ATOM 522 O CYS A 56 6.408 -5.086 3.126 1.00 0.00 O ATOM 523 CB CYS A 56 7.104 -2.080 2.196 1.00 0.00 C ATOM 524 SG CYS A 56 7.863 -0.521 2.735 1.00 0.00 S ATOM 0 H CYS A 56 9.296 -3.136 1.076 1.00 0.00 H new ATOM 0 HA CYS A 56 8.037 -3.277 3.756 1.00 0.00 H new ATOM 0 HB2 CYS A 56 7.021 -2.093 1.109 1.00 0.00 H new ATOM 0 HB3 CYS A 56 6.092 -2.154 2.594 1.00 0.00 H new ATOM 529 N ARG A 57 7.582 -5.236 1.204 1.00 0.00 N ATOM 530 CA ARG A 57 7.065 -6.524 0.691 1.00 0.00 C ATOM 531 C ARG A 57 8.189 -7.553 0.438 1.00 0.00 C ATOM 532 O ARG A 57 7.903 -8.682 0.031 1.00 0.00 O ATOM 533 CB ARG A 57 6.272 -6.283 -0.614 1.00 0.00 C ATOM 534 CG ARG A 57 5.040 -5.364 -0.529 1.00 0.00 C ATOM 535 CD ARG A 57 3.897 -5.896 0.349 1.00 0.00 C ATOM 536 NE ARG A 57 4.009 -5.396 1.732 1.00 0.00 N ATOM 537 CZ ARG A 57 3.241 -4.520 2.352 1.00 0.00 C ATOM 538 NH1 ARG A 57 2.125 -4.078 1.858 1.00 0.00 N ATOM 539 NH2 ARG A 57 3.613 -4.058 3.508 1.00 0.00 N ATOM 0 H ARG A 57 8.274 -4.830 0.574 1.00 0.00 H new ATOM 0 HA ARG A 57 6.411 -6.941 1.457 1.00 0.00 H new ATOM 0 HB2 ARG A 57 6.956 -5.864 -1.352 1.00 0.00 H new ATOM 0 HB3 ARG A 57 5.946 -7.251 -0.995 1.00 0.00 H new ATOM 0 HG2 ARG A 57 5.354 -4.394 -0.143 1.00 0.00 H new ATOM 0 HG3 ARG A 57 4.658 -5.198 -1.536 1.00 0.00 H new ATOM 0 HD2 ARG A 57 2.939 -5.593 -0.074 1.00 0.00 H new ATOM 0 HD3 ARG A 57 3.914 -6.986 0.351 1.00 0.00 H new ATOM 0 HE ARG A 57 4.780 -5.777 2.280 1.00 0.00 H new ATOM 0 HH11 ARG A 57 1.804 -4.408 0.948 1.00 0.00 H new ATOM 0 HH12 ARG A 57 1.569 -3.400 2.380 1.00 0.00 H new ATOM 0 HH21 ARG A 57 4.489 -4.373 3.925 1.00 0.00 H new ATOM 0 HH22 ARG A 57 3.029 -3.380 3.998 1.00 0.00 H new ATOM 553 N SER A 58 9.449 -7.165 0.673 1.00 0.00 N ATOM 554 CA SER A 58 10.663 -8.003 0.604 1.00 0.00 C ATOM 555 C SER A 58 10.601 -9.269 1.473 1.00 0.00 C ATOM 556 O SER A 58 10.999 -10.345 0.972 1.00 0.00 O ATOM 557 CB SER A 58 11.897 -7.161 0.950 1.00 0.00 C ATOM 558 OG SER A 58 11.666 -6.361 2.100 1.00 0.00 O ATOM 559 OXT SER A 58 10.179 -9.185 2.650 1.00 0.00 O ATOM 0 H SER A 58 9.666 -6.203 0.932 1.00 0.00 H new ATOM 0 HA SER A 58 10.734 -8.362 -0.423 1.00 0.00 H new ATOM 0 HB2 SER A 58 12.750 -7.816 1.125 1.00 0.00 H new ATOM 0 HB3 SER A 58 12.153 -6.522 0.105 1.00 0.00 H new ATOM 0 HG SER A 58 12.469 -5.836 2.300 1.00 0.00 H new TER 565 SER A 58 HETATM 566 ZN ZN A1059 -8.317 0.568 3.726 1.00 0.00 ZN HETATM 567 ZN ZN A1060 6.865 1.217 1.917 1.00 0.00 ZN