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= -0.526 K(o=-0.53,f=-5.6!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.00623 USER MOD Single : A 25 TYR OH : rot 180:sc= 0.543 USER MOD Single : A 26 ASN : amide:sc= 0.687 K(o=0.69,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 177:sc= 1.07 (180deg=1.06) USER MOD Single : A 32 HIS : no HD1:sc= -1.64 K(o=-1.6,f=-2.2) USER MOD Single : A 34 SER OG : rot 180:sc= -0.0428 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= 0.633 K(o=0.63,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+ 174:sc= 1.79 (180deg=1.67) USER MOD Single : A 48 GLN : amide:sc= 0.896 K(o=0.9,f=-0.08) 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= 1.23 K(o=1.2,f=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0.00949 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 22 -7.137 -0.119 -6.307 1.00 0.00 N ATOM 2 CA GLN A 22 -6.179 -1.206 -5.980 1.00 0.00 C ATOM 3 C GLN A 22 -6.345 -1.614 -4.517 1.00 0.00 C ATOM 4 O GLN A 22 -6.462 -0.746 -3.657 1.00 0.00 O ATOM 5 CB GLN A 22 -4.724 -0.794 -6.296 1.00 0.00 C ATOM 6 CG GLN A 22 -3.662 -1.886 -6.047 1.00 0.00 C ATOM 7 CD GLN A 22 -3.884 -3.148 -6.879 1.00 0.00 C ATOM 8 OE1 GLN A 22 -4.895 -3.826 -6.757 1.00 0.00 O ATOM 9 NE2 GLN A 22 -2.971 -3.518 -7.746 1.00 0.00 N ATOM 0 HA GLN A 22 -6.401 -2.069 -6.608 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.669 -0.488 -7.341 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.472 0.079 -5.694 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.675 -1.481 -6.271 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.665 -2.151 -4.990 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.122 -2.964 -7.860 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -3.110 -4.359 -8.306 1.00 0.00 H new ATOM 20 N THR A 23 -6.387 -2.918 -4.229 1.00 0.00 N ATOM 21 CA THR A 23 -6.717 -3.485 -2.905 1.00 0.00 C ATOM 22 C THR A 23 -5.901 -2.888 -1.752 1.00 0.00 C ATOM 23 O THR A 23 -4.683 -2.742 -1.860 1.00 0.00 O ATOM 24 CB THR A 23 -6.558 -5.016 -2.929 1.00 0.00 C ATOM 25 OG1 THR A 23 -7.247 -5.534 -4.049 1.00 0.00 O ATOM 26 CG2 THR A 23 -7.156 -5.694 -1.697 1.00 0.00 C ATOM 0 H THR A 23 -6.187 -3.635 -4.927 1.00 0.00 H new ATOM 0 HA THR A 23 -7.756 -3.217 -2.712 1.00 0.00 H new ATOM 0 HB THR A 23 -5.487 -5.217 -2.961 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.149 -6.509 -4.072 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.014 -6.772 -1.770 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.660 -5.322 -0.800 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.222 -5.472 -1.641 1.00 0.00 H new ATOM 34 N CYS A 24 -6.576 -2.565 -0.643 1.00 0.00 N ATOM 35 CA CYS A 24 -5.999 -1.997 0.579 1.00 0.00 C ATOM 36 C CYS A 24 -4.856 -2.838 1.185 1.00 0.00 C ATOM 37 O CYS A 24 -4.874 -4.069 1.116 1.00 0.00 O ATOM 38 CB CYS A 24 -7.139 -1.880 1.593 1.00 0.00 C ATOM 39 SG CYS A 24 -6.630 -0.832 2.978 1.00 0.00 S ATOM 0 H CYS A 24 -7.585 -2.699 -0.570 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.552 -1.035 0.330 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.022 -1.459 1.113 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.416 -2.869 1.957 1.00 0.00 H new ATOM 44 N TYR A 25 -3.921 -2.179 1.880 1.00 0.00 N ATOM 45 CA TYR A 25 -2.947 -2.835 2.767 1.00 0.00 C ATOM 46 C TYR A 25 -3.567 -3.519 4.005 1.00 0.00 C ATOM 47 O TYR A 25 -2.903 -4.334 4.649 1.00 0.00 O ATOM 48 CB TYR A 25 -1.860 -1.834 3.198 1.00 0.00 C ATOM 49 CG TYR A 25 -2.172 -0.976 4.420 1.00 0.00 C ATOM 50 CD1 TYR A 25 -3.277 -0.100 4.428 1.00 0.00 C ATOM 51 CD2 TYR A 25 -1.356 -1.072 5.566 1.00 0.00 C ATOM 52 CE1 TYR A 25 -3.566 0.667 5.571 1.00 0.00 C ATOM 53 CE2 TYR A 25 -1.631 -0.292 6.707 1.00 0.00 C ATOM 54 CZ TYR A 25 -2.741 0.581 6.710 1.00 0.00 C ATOM 55 OH TYR A 25 -3.031 1.336 7.805 1.00 0.00 O ATOM 0 H TYR A 25 -3.817 -1.165 1.843 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.507 -3.639 2.177 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -0.943 -2.390 3.396 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.655 -1.170 2.358 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -3.904 -0.018 3.553 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.514 -1.748 5.569 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.423 1.324 5.576 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.995 -0.362 7.577 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.369 1.163 8.507 1.00 0.00 H new ATOM 65 N ASN A 26 -4.823 -3.198 4.340 1.00 0.00 N ATOM 66 CA ASN A 26 -5.477 -3.570 5.600 1.00 0.00 C ATOM 67 C ASN A 26 -6.921 -4.077 5.407 1.00 0.00 C ATOM 68 O ASN A 26 -7.283 -5.130 5.936 1.00 0.00 O ATOM 69 CB ASN A 26 -5.444 -2.323 6.505 1.00 0.00 C ATOM 70 CG ASN A 26 -6.227 -2.508 7.795 1.00 0.00 C ATOM 71 OD1 ASN A 26 -5.736 -3.057 8.772 1.00 0.00 O ATOM 72 ND2 ASN A 26 -7.466 -2.069 7.844 1.00 0.00 N ATOM 0 H ASN A 26 -5.429 -2.657 3.724 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.943 -4.406 6.052 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.409 -2.082 6.746 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.850 -1.472 5.958 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.015 -2.187 8.695 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.877 -1.611 7.031 1.00 0.00 H new ATOM 79 N CYS A 27 -7.742 -3.330 4.663 1.00 0.00 N ATOM 80 CA CYS A 27 -9.195 -3.507 4.604 1.00 0.00 C ATOM 81 C CYS A 27 -9.655 -4.639 3.657 1.00 0.00 C ATOM 82 O CYS A 27 -10.794 -5.101 3.749 1.00 0.00 O ATOM 83 CB CYS A 27 -9.809 -2.159 4.184 1.00 0.00 C ATOM 84 SG CYS A 27 -9.237 -0.810 5.264 1.00 0.00 S ATOM 0 H CYS A 27 -7.407 -2.569 4.072 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.540 -3.815 5.591 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.540 -1.940 3.151 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -10.896 -2.224 4.223 1.00 0.00 H new ATOM 89 N GLY A 28 -8.800 -5.064 2.720 1.00 0.00 N ATOM 90 CA GLY A 28 -9.098 -6.090 1.707 1.00 0.00 C ATOM 91 C GLY A 28 -10.098 -5.680 0.609 1.00 0.00 C ATOM 92 O GLY A 28 -10.483 -6.524 -0.202 1.00 0.00 O ATOM 0 H GLY A 28 -7.853 -4.694 2.641 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.163 -6.384 1.229 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.487 -6.972 2.215 1.00 0.00 H new ATOM 96 N LYS A 29 -10.539 -4.413 0.565 1.00 0.00 N ATOM 97 CA LYS A 29 -11.443 -3.863 -0.469 1.00 0.00 C ATOM 98 C LYS A 29 -10.643 -3.420 -1.713 1.00 0.00 C ATOM 99 O LYS A 29 -9.767 -2.563 -1.558 1.00 0.00 O ATOM 100 CB LYS A 29 -12.226 -2.660 0.101 1.00 0.00 C ATOM 101 CG LYS A 29 -13.584 -2.978 0.752 1.00 0.00 C ATOM 102 CD LYS A 29 -13.523 -3.797 2.051 1.00 0.00 C ATOM 103 CE LYS A 29 -13.522 -5.310 1.792 1.00 0.00 C ATOM 104 NZ LYS A 29 -13.368 -6.069 3.058 1.00 0.00 N ATOM 0 H LYS A 29 -10.272 -3.720 1.265 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.143 -4.644 -0.764 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.599 -2.164 0.842 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -12.392 -1.946 -0.706 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -14.096 -2.038 0.960 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -14.194 -3.520 0.030 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -12.625 -3.526 2.606 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -14.376 -3.540 2.679 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -14.452 -5.599 1.302 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.710 -5.565 1.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.422 -7.089 2.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.446 -5.847 3.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -14.128 -5.804 3.716 1.00 0.00 H new ATOM 118 N PRO A 30 -10.940 -3.925 -2.931 1.00 0.00 N ATOM 119 CA PRO A 30 -10.318 -3.490 -4.195 1.00 0.00 C ATOM 120 C PRO A 30 -10.376 -1.982 -4.487 1.00 0.00 C ATOM 121 O PRO A 30 -9.453 -1.435 -5.095 1.00 0.00 O ATOM 122 CB PRO A 30 -11.040 -4.271 -5.300 1.00 0.00 C ATOM 123 CG PRO A 30 -11.502 -5.540 -4.595 1.00 0.00 C ATOM 124 CD PRO A 30 -11.843 -5.042 -3.193 1.00 0.00 C ATOM 0 HA PRO A 30 -9.249 -3.693 -4.134 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.881 -3.708 -5.705 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.375 -4.495 -6.134 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -12.367 -5.985 -5.088 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.720 -6.300 -4.576 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -12.884 -4.724 -3.135 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -11.709 -5.833 -2.455 1.00 0.00 H new ATOM 132 N GLY A 31 -11.432 -1.294 -4.036 1.00 0.00 N ATOM 133 CA GLY A 31 -11.706 0.131 -4.294 1.00 0.00 C ATOM 134 C GLY A 31 -10.881 1.120 -3.458 1.00 0.00 C ATOM 135 O GLY A 31 -11.381 2.186 -3.089 1.00 0.00 O ATOM 0 H GLY A 31 -12.150 -1.730 -3.457 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.525 0.333 -5.350 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -12.764 0.320 -4.110 1.00 0.00 H new ATOM 139 N HIS A 32 -9.638 0.768 -3.120 1.00 0.00 N ATOM 140 CA HIS A 32 -8.721 1.610 -2.354 1.00 0.00 C ATOM 141 C HIS A 32 -7.738 2.399 -3.233 1.00 0.00 C ATOM 142 O HIS A 32 -7.449 2.052 -4.383 1.00 0.00 O ATOM 143 CB HIS A 32 -8.011 0.766 -1.285 1.00 0.00 C ATOM 144 CG HIS A 32 -8.783 0.723 0.004 1.00 0.00 C ATOM 145 ND1 HIS A 32 -9.969 0.067 0.226 1.00 0.00 N ATOM 146 CD2 HIS A 32 -8.433 1.332 1.175 1.00 0.00 C ATOM 147 CE1 HIS A 32 -10.328 0.278 1.506 1.00 0.00 C ATOM 148 NE2 HIS A 32 -9.406 1.027 2.136 1.00 0.00 N ATOM 0 H HIS A 32 -9.233 -0.132 -3.378 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.314 2.375 -1.854 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -7.872 -0.249 -1.658 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.018 1.176 -1.099 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.557 1.944 1.333 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -11.230 -0.101 1.963 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -9.413 1.315 3.115 1.00 0.00 H new ATOM 156 N LEU A 33 -7.258 3.501 -2.654 1.00 0.00 N ATOM 157 CA LEU A 33 -6.420 4.554 -3.236 1.00 0.00 C ATOM 158 C LEU A 33 -5.594 5.205 -2.109 1.00 0.00 C ATOM 159 O LEU A 33 -5.901 5.017 -0.928 1.00 0.00 O ATOM 160 CB LEU A 33 -7.331 5.633 -3.873 1.00 0.00 C ATOM 161 CG LEU A 33 -8.134 5.220 -5.121 1.00 0.00 C ATOM 162 CD1 LEU A 33 -9.055 6.367 -5.538 1.00 0.00 C ATOM 163 CD2 LEU A 33 -7.226 4.886 -6.306 1.00 0.00 C ATOM 0 H LEU A 33 -7.465 3.698 -1.675 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.761 4.131 -3.994 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -8.035 5.973 -3.114 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.709 6.488 -4.137 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.704 4.330 -4.857 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -9.623 6.075 -6.421 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.742 6.596 -4.724 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -8.457 7.249 -5.767 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.836 4.600 -7.163 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -6.626 5.759 -6.563 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.567 4.060 -6.038 1.00 0.00 H new ATOM 175 N SER A 34 -4.629 6.053 -2.471 1.00 0.00 N ATOM 176 CA SER A 34 -3.816 6.890 -1.563 1.00 0.00 C ATOM 177 C SER A 34 -4.609 7.821 -0.622 1.00 0.00 C ATOM 178 O SER A 34 -4.040 8.372 0.321 1.00 0.00 O ATOM 179 CB SER A 34 -2.866 7.752 -2.402 1.00 0.00 C ATOM 180 OG SER A 34 -2.045 6.926 -3.215 1.00 0.00 O ATOM 0 H SER A 34 -4.375 6.187 -3.450 1.00 0.00 H new ATOM 0 HA SER A 34 -3.294 6.186 -0.915 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.440 8.436 -3.028 1.00 0.00 H new ATOM 0 HB3 SER A 34 -2.245 8.364 -1.748 1.00 0.00 H new ATOM 0 HG SER A 34 -1.443 7.486 -3.748 1.00 0.00 H new ATOM 186 N SER A 35 -5.911 8.002 -0.870 1.00 0.00 N ATOM 187 CA SER A 35 -6.853 8.796 -0.063 1.00 0.00 C ATOM 188 C SER A 35 -7.915 7.949 0.664 1.00 0.00 C ATOM 189 O SER A 35 -8.632 8.470 1.521 1.00 0.00 O ATOM 190 CB SER A 35 -7.544 9.817 -0.974 1.00 0.00 C ATOM 191 OG SER A 35 -8.188 9.154 -2.056 1.00 0.00 O ATOM 0 H SER A 35 -6.362 7.578 -1.680 1.00 0.00 H new ATOM 0 HA SER A 35 -6.271 9.288 0.717 1.00 0.00 H new ATOM 0 HB2 SER A 35 -8.274 10.390 -0.402 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.812 10.527 -1.357 1.00 0.00 H new ATOM 0 HG SER A 35 -8.627 9.816 -2.630 1.00 0.00 H new ATOM 197 N GLN A 36 -8.006 6.645 0.365 1.00 0.00 N ATOM 198 CA GLN A 36 -8.913 5.701 1.033 1.00 0.00 C ATOM 199 C GLN A 36 -8.257 5.113 2.305 1.00 0.00 C ATOM 200 O GLN A 36 -8.901 5.055 3.354 1.00 0.00 O ATOM 201 CB GLN A 36 -9.294 4.595 0.032 1.00 0.00 C ATOM 202 CG GLN A 36 -10.607 3.871 0.383 1.00 0.00 C ATOM 203 CD GLN A 36 -11.837 4.636 -0.100 1.00 0.00 C ATOM 204 OE1 GLN A 36 -12.353 5.526 0.564 1.00 0.00 O ATOM 205 NE2 GLN A 36 -12.353 4.331 -1.276 1.00 0.00 N ATOM 0 H GLN A 36 -7.440 6.209 -0.363 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.816 6.220 1.355 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -9.385 5.032 -0.962 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -8.487 3.864 -0.013 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.602 2.877 -0.064 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.667 3.735 1.463 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -11.934 3.592 -1.841 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -13.171 4.834 -1.620 1.00 0.00 H new ATOM 214 N CYS A 37 -6.962 4.777 2.208 1.00 0.00 N ATOM 215 CA CYS A 37 -6.036 4.431 3.296 1.00 0.00 C ATOM 216 C CYS A 37 -4.620 4.963 2.978 1.00 0.00 C ATOM 217 O CYS A 37 -4.355 5.470 1.885 1.00 0.00 O ATOM 218 CB CYS A 37 -5.987 2.901 3.498 1.00 0.00 C ATOM 219 SG CYS A 37 -7.367 2.320 4.519 1.00 0.00 S ATOM 0 H CYS A 37 -6.501 4.737 1.299 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.394 4.895 4.215 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.016 2.404 2.528 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.043 2.625 3.969 1.00 0.00 H new ATOM 224 N ARG A 38 -3.693 4.803 3.933 1.00 0.00 N ATOM 225 CA ARG A 38 -2.272 5.178 3.807 1.00 0.00 C ATOM 226 C ARG A 38 -1.562 4.534 2.609 1.00 0.00 C ATOM 227 O ARG A 38 -0.711 5.191 2.008 1.00 0.00 O ATOM 228 CB ARG A 38 -1.547 4.857 5.126 1.00 0.00 C ATOM 229 CG ARG A 38 -1.964 5.794 6.277 1.00 0.00 C ATOM 230 CD ARG A 38 -2.313 5.047 7.573 1.00 0.00 C ATOM 231 NE ARG A 38 -3.539 4.230 7.452 1.00 0.00 N ATOM 232 CZ ARG A 38 -4.794 4.646 7.451 1.00 0.00 C ATOM 233 NH1 ARG A 38 -5.117 5.904 7.546 1.00 0.00 N ATOM 234 NH2 ARG A 38 -5.762 3.788 7.331 1.00 0.00 N ATOM 0 H ARG A 38 -3.915 4.397 4.842 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.236 6.250 3.611 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.756 3.825 5.409 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.471 4.934 4.972 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.154 6.495 6.477 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.825 6.383 5.962 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -1.479 4.403 7.851 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.441 5.769 8.380 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.400 3.224 7.358 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.388 6.613 7.625 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.099 6.180 7.541 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.554 2.794 7.238 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.730 4.108 7.330 1.00 0.00 H new ATOM 248 N ALA A 39 -1.920 3.304 2.225 1.00 0.00 N ATOM 249 CA ALA A 39 -1.442 2.645 1.002 1.00 0.00 C ATOM 250 C ALA A 39 -2.339 1.466 0.550 1.00 0.00 C ATOM 251 O ALA A 39 -3.065 0.892 1.369 1.00 0.00 O ATOM 252 CB ALA A 39 -0.019 2.121 1.259 1.00 0.00 C ATOM 0 H ALA A 39 -2.563 2.726 2.766 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.465 3.384 0.201 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.355 1.628 0.362 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.635 2.955 1.514 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.037 1.409 2.084 1.00 0.00 H new ATOM 258 N PRO A 40 -2.247 1.038 -0.724 1.00 0.00 N ATOM 259 CA PRO A 40 -2.668 -0.297 -1.155 1.00 0.00 C ATOM 260 C PRO A 40 -1.681 -1.387 -0.680 1.00 0.00 C ATOM 261 O PRO A 40 -0.599 -1.087 -0.171 1.00 0.00 O ATOM 262 CB PRO A 40 -2.722 -0.205 -2.684 1.00 0.00 C ATOM 263 CG PRO A 40 -1.617 0.795 -3.019 1.00 0.00 C ATOM 264 CD PRO A 40 -1.656 1.769 -1.842 1.00 0.00 C ATOM 0 HA PRO A 40 -3.629 -0.584 -0.728 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.542 -1.173 -3.151 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.696 0.141 -3.031 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.646 0.307 -3.106 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.806 1.301 -3.966 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.654 2.117 -1.592 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.248 2.651 -2.087 1.00 0.00 H new ATOM 272 N LYS A 41 -2.018 -2.666 -0.909 1.00 0.00 N ATOM 273 CA LYS A 41 -1.240 -3.878 -0.543 1.00 0.00 C ATOM 274 C LYS A 41 0.204 -3.933 -1.074 1.00 0.00 C ATOM 275 O LYS A 41 0.991 -4.767 -0.629 1.00 0.00 O ATOM 276 CB LYS A 41 -2.036 -5.139 -0.959 1.00 0.00 C ATOM 277 CG LYS A 41 -2.267 -6.159 0.170 1.00 0.00 C ATOM 278 CD LYS A 41 -0.990 -6.796 0.739 1.00 0.00 C ATOM 279 CE LYS A 41 -1.369 -7.890 1.745 1.00 0.00 C ATOM 280 NZ LYS A 41 -0.168 -8.535 2.340 1.00 0.00 N ATOM 0 H LYS A 41 -2.890 -2.904 -1.382 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.114 -3.834 0.539 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.004 -4.827 -1.351 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.506 -5.633 -1.773 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -2.802 -5.666 0.982 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.915 -6.952 -0.204 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -0.392 -7.220 -0.068 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -0.377 -6.037 1.225 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.980 -7.459 2.538 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -1.978 -8.645 1.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -0.466 -9.268 3.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 0.402 -8.969 1.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 0.401 -7.819 2.836 1.00 0.00 H new ATOM 294 N VAL A 42 0.578 -3.027 -1.975 1.00 0.00 N ATOM 295 CA VAL A 42 1.966 -2.748 -2.390 1.00 0.00 C ATOM 296 C VAL A 42 2.869 -2.369 -1.199 1.00 0.00 C ATOM 297 O VAL A 42 4.039 -2.753 -1.173 1.00 0.00 O ATOM 298 CB VAL A 42 1.968 -1.614 -3.441 1.00 0.00 C ATOM 299 CG1 VAL A 42 3.370 -1.283 -3.954 1.00 0.00 C ATOM 300 CG2 VAL A 42 1.109 -1.974 -4.664 1.00 0.00 C ATOM 0 H VAL A 42 -0.100 -2.439 -2.460 1.00 0.00 H new ATOM 0 HA VAL A 42 2.375 -3.661 -2.822 1.00 0.00 H new ATOM 0 HB VAL A 42 1.557 -0.749 -2.921 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.308 -0.480 -4.689 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.997 -0.965 -3.121 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.806 -2.168 -4.419 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.135 -1.153 -5.381 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.502 -2.877 -5.132 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.080 -2.148 -4.348 1.00 0.00 H new ATOM 310 N CYS A 43 2.332 -1.644 -0.213 1.00 0.00 N ATOM 311 CA CYS A 43 3.077 -1.001 0.875 1.00 0.00 C ATOM 312 C CYS A 43 2.223 -0.927 2.167 1.00 0.00 C ATOM 313 O CYS A 43 1.348 -1.763 2.405 1.00 0.00 O ATOM 314 CB CYS A 43 3.521 0.374 0.333 1.00 0.00 C ATOM 315 SG CYS A 43 4.763 1.159 1.396 1.00 0.00 S ATOM 0 H CYS A 43 1.327 -1.482 -0.148 1.00 0.00 H new ATOM 0 HA CYS A 43 3.957 -1.572 1.171 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.928 0.253 -0.671 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.652 1.027 0.248 1.00 0.00 H new ATOM 320 N PHE A 44 2.501 0.063 3.012 1.00 0.00 N ATOM 321 CA PHE A 44 1.709 0.471 4.175 1.00 0.00 C ATOM 322 C PHE A 44 1.594 2.004 4.314 1.00 0.00 C ATOM 323 O PHE A 44 0.646 2.477 4.943 1.00 0.00 O ATOM 324 CB PHE A 44 2.304 -0.146 5.452 1.00 0.00 C ATOM 325 CG PHE A 44 3.546 0.560 5.973 1.00 0.00 C ATOM 326 CD1 PHE A 44 4.807 0.310 5.396 1.00 0.00 C ATOM 327 CD2 PHE A 44 3.431 1.503 7.013 1.00 0.00 C ATOM 328 CE1 PHE A 44 5.941 1.004 5.855 1.00 0.00 C ATOM 329 CE2 PHE A 44 4.565 2.198 7.469 1.00 0.00 C ATOM 330 CZ PHE A 44 5.821 1.949 6.888 1.00 0.00 C ATOM 0 H PHE A 44 3.336 0.638 2.898 1.00 0.00 H new ATOM 0 HA PHE A 44 0.696 0.099 4.025 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.543 -0.139 6.232 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.550 -1.190 5.256 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.903 -0.415 4.601 1.00 0.00 H new ATOM 0 HD2 PHE A 44 2.467 1.693 7.462 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.907 0.810 5.412 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.471 2.922 8.265 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.693 2.484 7.235 1.00 0.00 H new ATOM 340 N LYS A 45 2.519 2.785 3.721 1.00 0.00 N ATOM 341 CA LYS A 45 2.522 4.263 3.778 1.00 0.00 C ATOM 342 C LYS A 45 3.292 4.937 2.632 1.00 0.00 C ATOM 343 O LYS A 45 2.728 5.797 1.952 1.00 0.00 O ATOM 344 CB LYS A 45 3.096 4.693 5.144 1.00 0.00 C ATOM 345 CG LYS A 45 2.977 6.203 5.401 1.00 0.00 C ATOM 346 CD LYS A 45 3.519 6.556 6.793 1.00 0.00 C ATOM 347 CE LYS A 45 3.384 8.063 7.049 1.00 0.00 C ATOM 348 NZ LYS A 45 3.917 8.439 8.384 1.00 0.00 N ATOM 0 H LYS A 45 3.296 2.403 3.182 1.00 0.00 H new ATOM 0 HA LYS A 45 1.491 4.597 3.659 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.576 4.154 5.936 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.145 4.403 5.198 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.530 6.752 4.639 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.934 6.510 5.322 1.00 0.00 H new ATOM 0 HD2 LYS A 45 2.973 6.000 7.555 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.565 6.259 6.870 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.918 8.614 6.275 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.335 8.352 6.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.810 9.464 8.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.391 7.932 9.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.924 8.185 8.440 1.00 0.00 H new ATOM 362 N CYS A 46 4.558 4.574 2.415 1.00 0.00 N ATOM 363 CA CYS A 46 5.473 5.257 1.492 1.00 0.00 C ATOM 364 C CYS A 46 5.199 5.001 -0.008 1.00 0.00 C ATOM 365 O CYS A 46 5.387 5.917 -0.811 1.00 0.00 O ATOM 366 CB CYS A 46 6.930 4.956 1.902 1.00 0.00 C ATOM 367 SG CYS A 46 7.161 3.306 2.627 1.00 0.00 S ATOM 0 H CYS A 46 4.988 3.778 2.887 1.00 0.00 H new ATOM 0 HA CYS A 46 5.287 6.326 1.590 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.571 5.051 1.026 1.00 0.00 H new ATOM 0 HB3 CYS A 46 7.258 5.707 2.620 1.00 0.00 H new ATOM 372 N LYS A 47 4.687 3.814 -0.376 1.00 0.00 N ATOM 373 CA LYS A 47 4.086 3.431 -1.682 1.00 0.00 C ATOM 374 C LYS A 47 4.786 3.898 -2.984 1.00 0.00 C ATOM 375 O LYS A 47 4.137 4.017 -4.024 1.00 0.00 O ATOM 376 CB LYS A 47 2.567 3.723 -1.642 1.00 0.00 C ATOM 377 CG LYS A 47 2.216 5.214 -1.522 1.00 0.00 C ATOM 378 CD LYS A 47 0.703 5.428 -1.387 1.00 0.00 C ATOM 379 CE LYS A 47 0.393 6.869 -0.957 1.00 0.00 C ATOM 380 NZ LYS A 47 0.684 7.095 0.484 1.00 0.00 N ATOM 0 H LYS A 47 4.678 3.031 0.277 1.00 0.00 H new ATOM 0 HA LYS A 47 4.267 2.360 -1.773 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.108 3.325 -2.547 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.128 3.189 -0.800 1.00 0.00 H new ATOM 0 HG2 LYS A 47 2.723 5.639 -0.656 1.00 0.00 H new ATOM 0 HG3 LYS A 47 2.583 5.747 -2.399 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.215 5.214 -2.338 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.296 4.730 -0.656 1.00 0.00 H new ATOM 0 HE2 LYS A 47 0.982 7.562 -1.559 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.656 7.088 -1.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.558 8.102 0.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 0.033 6.527 1.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 1.664 6.814 0.688 1.00 0.00 H new ATOM 394 N GLN A 48 6.100 4.145 -2.956 1.00 0.00 N ATOM 395 CA GLN A 48 6.889 4.549 -4.134 1.00 0.00 C ATOM 396 C GLN A 48 6.993 3.420 -5.193 1.00 0.00 C ATOM 397 O GLN A 48 6.963 2.247 -4.806 1.00 0.00 O ATOM 398 CB GLN A 48 8.293 5.015 -3.694 1.00 0.00 C ATOM 399 CG GLN A 48 8.293 6.204 -2.719 1.00 0.00 C ATOM 400 CD GLN A 48 7.562 7.428 -3.273 1.00 0.00 C ATOM 401 OE1 GLN A 48 8.026 8.105 -4.181 1.00 0.00 O ATOM 402 NE2 GLN A 48 6.390 7.748 -2.768 1.00 0.00 N ATOM 0 H GLN A 48 6.657 4.070 -2.105 1.00 0.00 H new ATOM 0 HA GLN A 48 6.366 5.378 -4.610 1.00 0.00 H new ATOM 0 HB2 GLN A 48 8.810 4.177 -3.226 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.866 5.288 -4.580 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.824 5.900 -1.783 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.322 6.476 -2.486 1.00 0.00 H new ATOM 0 HE21 GLN A 48 5.992 7.192 -2.011 1.00 0.00 H new ATOM 0 HE22 GLN A 48 5.879 8.552 -3.133 1.00 0.00 H new ATOM 411 N PRO A 49 7.163 3.733 -6.500 1.00 0.00 N ATOM 412 CA PRO A 49 7.018 2.797 -7.634 1.00 0.00 C ATOM 413 C PRO A 49 7.783 1.456 -7.631 1.00 0.00 C ATOM 414 O PRO A 49 7.397 0.554 -8.379 1.00 0.00 O ATOM 415 CB PRO A 49 7.406 3.600 -8.880 1.00 0.00 C ATOM 416 CG PRO A 49 7.008 5.023 -8.516 1.00 0.00 C ATOM 417 CD PRO A 49 7.321 5.091 -7.026 1.00 0.00 C ATOM 0 HA PRO A 49 5.988 2.445 -7.581 1.00 0.00 H new ATOM 0 HB2 PRO A 49 8.472 3.522 -9.093 1.00 0.00 H new ATOM 0 HB3 PRO A 49 6.877 3.248 -9.766 1.00 0.00 H new ATOM 0 HG2 PRO A 49 7.577 5.760 -9.083 1.00 0.00 H new ATOM 0 HG3 PRO A 49 5.953 5.212 -8.717 1.00 0.00 H new ATOM 0 HD2 PRO A 49 8.335 5.455 -6.860 1.00 0.00 H new ATOM 0 HD3 PRO A 49 6.647 5.783 -6.520 1.00 0.00 H new ATOM 425 N GLY A 50 8.844 1.297 -6.832 1.00 0.00 N ATOM 426 CA GLY A 50 9.626 0.046 -6.758 1.00 0.00 C ATOM 427 C GLY A 50 10.343 -0.231 -5.426 1.00 0.00 C ATOM 428 O GLY A 50 11.005 -1.262 -5.294 1.00 0.00 O ATOM 0 H GLY A 50 9.190 2.031 -6.214 1.00 0.00 H new ATOM 0 HA2 GLY A 50 8.957 -0.789 -6.966 1.00 0.00 H new ATOM 0 HA3 GLY A 50 10.373 0.062 -7.552 1.00 0.00 H new ATOM 432 N HIS A 51 10.220 0.657 -4.434 1.00 0.00 N ATOM 433 CA HIS A 51 10.901 0.549 -3.132 1.00 0.00 C ATOM 434 C HIS A 51 10.494 -0.693 -2.309 1.00 0.00 C ATOM 435 O HIS A 51 11.272 -1.196 -1.495 1.00 0.00 O ATOM 436 CB HIS A 51 10.618 1.829 -2.322 1.00 0.00 C ATOM 437 CG HIS A 51 9.279 1.807 -1.615 1.00 0.00 C ATOM 438 ND1 HIS A 51 8.032 1.695 -2.196 1.00 0.00 N ATOM 439 CD2 HIS A 51 9.107 1.644 -0.267 1.00 0.00 C ATOM 440 CE1 HIS A 51 7.140 1.449 -1.225 1.00 0.00 C ATOM 441 NE2 HIS A 51 7.746 1.418 -0.029 1.00 0.00 N ATOM 0 H HIS A 51 9.634 1.488 -4.511 1.00 0.00 H new ATOM 0 HA HIS A 51 11.965 0.432 -3.337 1.00 0.00 H new ATOM 0 HB2 HIS A 51 11.408 1.966 -1.584 1.00 0.00 H new ATOM 0 HB3 HIS A 51 10.654 2.689 -2.991 1.00 0.00 H new ATOM 0 HD1 HIS A 51 7.825 1.784 -3.191 1.00 0.00 H new ATOM 0 HD2 HIS A 51 9.885 1.683 0.482 1.00 0.00 H new ATOM 0 HE1 HIS A 51 6.083 1.297 -1.384 1.00 0.00 H new ATOM 449 N PHE A 52 9.259 -1.171 -2.491 1.00 0.00 N ATOM 450 CA PHE A 52 8.606 -2.162 -1.633 1.00 0.00 C ATOM 451 C PHE A 52 9.354 -3.500 -1.608 1.00 0.00 C ATOM 452 O PHE A 52 9.593 -4.041 -0.529 1.00 0.00 O ATOM 453 CB PHE A 52 7.137 -2.319 -2.059 1.00 0.00 C ATOM 454 CG PHE A 52 6.891 -2.422 -3.555 1.00 0.00 C ATOM 455 CD1 PHE A 52 6.946 -3.669 -4.208 1.00 0.00 C ATOM 456 CD2 PHE A 52 6.611 -1.260 -4.302 1.00 0.00 C ATOM 457 CE1 PHE A 52 6.734 -3.750 -5.596 1.00 0.00 C ATOM 458 CE2 PHE A 52 6.386 -1.344 -5.685 1.00 0.00 C ATOM 459 CZ PHE A 52 6.456 -2.587 -6.336 1.00 0.00 C ATOM 0 H PHE A 52 8.668 -0.868 -3.265 1.00 0.00 H new ATOM 0 HA PHE A 52 8.632 -1.800 -0.605 1.00 0.00 H new ATOM 0 HB2 PHE A 52 6.733 -3.211 -1.581 1.00 0.00 H new ATOM 0 HB3 PHE A 52 6.574 -1.469 -1.675 1.00 0.00 H new ATOM 0 HD1 PHE A 52 7.151 -4.565 -3.641 1.00 0.00 H new ATOM 0 HD2 PHE A 52 6.569 -0.301 -3.808 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.785 -4.707 -6.094 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.159 -0.452 -6.249 1.00 0.00 H new ATOM 0 HZ PHE A 52 6.297 -2.649 -7.402 1.00 0.00 H new ATOM 469 N SER A 53 9.837 -3.970 -2.761 1.00 0.00 N ATOM 470 CA SER A 53 10.655 -5.188 -2.907 1.00 0.00 C ATOM 471 C SER A 53 12.004 -5.150 -2.167 1.00 0.00 C ATOM 472 O SER A 53 12.709 -6.161 -2.139 1.00 0.00 O ATOM 473 CB SER A 53 10.913 -5.463 -4.395 1.00 0.00 C ATOM 474 OG SER A 53 9.687 -5.567 -5.104 1.00 0.00 O ATOM 0 H SER A 53 9.667 -3.501 -3.651 1.00 0.00 H new ATOM 0 HA SER A 53 10.073 -5.985 -2.444 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.518 -4.661 -4.819 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.483 -6.385 -4.506 1.00 0.00 H new ATOM 0 HG SER A 53 9.870 -5.741 -6.051 1.00 0.00 H new ATOM 480 N LYS A 54 12.371 -4.006 -1.568 1.00 0.00 N ATOM 481 CA LYS A 54 13.642 -3.747 -0.867 1.00 0.00 C ATOM 482 C LYS A 54 13.454 -3.179 0.555 1.00 0.00 C ATOM 483 O LYS A 54 14.451 -2.882 1.216 1.00 0.00 O ATOM 484 CB LYS A 54 14.502 -2.786 -1.723 1.00 0.00 C ATOM 485 CG LYS A 54 14.753 -3.221 -3.180 1.00 0.00 C ATOM 486 CD LYS A 54 15.576 -4.513 -3.300 1.00 0.00 C ATOM 487 CE LYS A 54 15.695 -4.917 -4.774 1.00 0.00 C ATOM 488 NZ LYS A 54 16.443 -6.192 -4.933 1.00 0.00 N ATOM 0 H LYS A 54 11.757 -3.192 -1.558 1.00 0.00 H new ATOM 0 HA LYS A 54 14.146 -4.705 -0.741 1.00 0.00 H new ATOM 0 HB2 LYS A 54 14.018 -1.809 -1.734 1.00 0.00 H new ATOM 0 HB3 LYS A 54 15.466 -2.658 -1.232 1.00 0.00 H new ATOM 0 HG2 LYS A 54 13.794 -3.362 -3.679 1.00 0.00 H new ATOM 0 HG3 LYS A 54 15.271 -2.419 -3.706 1.00 0.00 H new ATOM 0 HD2 LYS A 54 16.568 -4.364 -2.873 1.00 0.00 H new ATOM 0 HD3 LYS A 54 15.100 -5.312 -2.731 1.00 0.00 H new ATOM 0 HE2 LYS A 54 14.699 -5.023 -5.205 1.00 0.00 H new ATOM 0 HE3 LYS A 54 16.200 -4.126 -5.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 16.504 -6.435 -5.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 17.401 -6.083 -4.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 15.947 -6.951 -4.424 1.00 0.00 H new ATOM 502 N GLN A 55 12.211 -3.018 1.034 1.00 0.00 N ATOM 503 CA GLN A 55 11.916 -2.433 2.354 1.00 0.00 C ATOM 504 C GLN A 55 10.608 -2.948 2.990 1.00 0.00 C ATOM 505 O GLN A 55 10.635 -3.451 4.118 1.00 0.00 O ATOM 506 CB GLN A 55 11.871 -0.897 2.208 1.00 0.00 C ATOM 507 CG GLN A 55 11.767 -0.176 3.561 1.00 0.00 C ATOM 508 CD GLN A 55 11.616 1.332 3.387 1.00 0.00 C ATOM 509 OE1 GLN A 55 12.581 2.082 3.298 1.00 0.00 O ATOM 510 NE2 GLN A 55 10.401 1.833 3.327 1.00 0.00 N ATOM 0 H GLN A 55 11.377 -3.291 0.515 1.00 0.00 H new ATOM 0 HA GLN A 55 12.710 -2.743 3.033 1.00 0.00 H new ATOM 0 HB2 GLN A 55 12.768 -0.559 1.689 1.00 0.00 H new ATOM 0 HB3 GLN A 55 11.019 -0.620 1.587 1.00 0.00 H new ATOM 0 HG2 GLN A 55 10.914 -0.565 4.116 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.656 -0.386 4.155 1.00 0.00 H new ATOM 0 HE21 GLN A 55 9.591 1.217 3.400 1.00 0.00 H new ATOM 0 HE22 GLN A 55 10.269 2.837 3.207 1.00 0.00 H new ATOM 519 N CYS A 56 9.475 -2.814 2.293 1.00 0.00 N ATOM 520 CA CYS A 56 8.131 -2.971 2.870 1.00 0.00 C ATOM 521 C CYS A 56 7.475 -4.333 2.565 1.00 0.00 C ATOM 522 O CYS A 56 6.528 -4.735 3.247 1.00 0.00 O ATOM 523 CB CYS A 56 7.254 -1.812 2.368 1.00 0.00 C ATOM 524 SG CYS A 56 7.982 -0.227 2.870 1.00 0.00 S ATOM 0 H CYS A 56 9.463 -2.590 1.298 1.00 0.00 H new ATOM 0 HA CYS A 56 8.228 -2.944 3.955 1.00 0.00 H new ATOM 0 HB2 CYS A 56 7.166 -1.854 1.282 1.00 0.00 H new ATOM 0 HB3 CYS A 56 6.246 -1.904 2.773 1.00 0.00 H new ATOM 529 N ARG A 57 7.970 -5.045 1.546 1.00 0.00 N ATOM 530 CA ARG A 57 7.457 -6.332 1.038 1.00 0.00 C ATOM 531 C ARG A 57 8.581 -7.325 0.668 1.00 0.00 C ATOM 532 O ARG A 57 8.298 -8.407 0.150 1.00 0.00 O ATOM 533 CB ARG A 57 6.532 -6.051 -0.173 1.00 0.00 C ATOM 534 CG ARG A 57 5.234 -6.883 -0.157 1.00 0.00 C ATOM 535 CD ARG A 57 4.011 -6.088 0.332 1.00 0.00 C ATOM 536 NE ARG A 57 4.225 -5.451 1.647 1.00 0.00 N ATOM 537 CZ ARG A 57 3.402 -4.635 2.276 1.00 0.00 C ATOM 538 NH1 ARG A 57 2.210 -4.369 1.838 1.00 0.00 N ATOM 539 NH2 ARG A 57 3.780 -4.058 3.375 1.00 0.00 N ATOM 0 H ARG A 57 8.784 -4.725 1.022 1.00 0.00 H new ATOM 0 HA ARG A 57 6.893 -6.816 1.836 1.00 0.00 H new ATOM 0 HB2 ARG A 57 6.276 -4.992 -0.187 1.00 0.00 H new ATOM 0 HB3 ARG A 57 7.077 -6.259 -1.094 1.00 0.00 H new ATOM 0 HG2 ARG A 57 5.038 -7.258 -1.162 1.00 0.00 H new ATOM 0 HG3 ARG A 57 5.375 -7.752 0.486 1.00 0.00 H new ATOM 0 HD2 ARG A 57 3.767 -5.320 -0.402 1.00 0.00 H new ATOM 0 HD3 ARG A 57 3.151 -6.756 0.393 1.00 0.00 H new ATOM 0 HE ARG A 57 5.103 -5.665 2.119 1.00 0.00 H new ATOM 0 HH11 ARG A 57 1.876 -4.798 0.975 1.00 0.00 H new ATOM 0 HH12 ARG A 57 1.606 -3.731 2.357 1.00 0.00 H new ATOM 0 HH21 ARG A 57 4.712 -4.236 3.750 1.00 0.00 H new ATOM 0 HH22 ARG A 57 3.146 -3.426 3.864 1.00 0.00 H new ATOM 553 N SER A 58 9.840 -6.952 0.927 1.00 0.00 N ATOM 554 CA SER A 58 11.064 -7.764 0.771 1.00 0.00 C ATOM 555 C SER A 58 11.025 -9.102 1.526 1.00 0.00 C ATOM 556 O SER A 58 10.612 -9.127 2.710 1.00 0.00 O ATOM 557 CB SER A 58 12.292 -6.941 1.180 1.00 0.00 C ATOM 558 OG SER A 58 12.070 -6.263 2.407 1.00 0.00 O ATOM 559 OXT SER A 58 11.433 -10.127 0.931 1.00 0.00 O ATOM 0 H SER A 58 10.050 -6.016 1.274 1.00 0.00 H new ATOM 0 HA SER A 58 11.129 -8.028 -0.285 1.00 0.00 H new ATOM 0 HB2 SER A 58 13.157 -7.597 1.275 1.00 0.00 H new ATOM 0 HB3 SER A 58 12.525 -6.218 0.399 1.00 0.00 H new ATOM 0 HG SER A 58 12.869 -5.748 2.645 1.00 0.00 H new TER 565 SER A 58 HETATM 566 ZN ZN A1059 -8.213 0.466 3.803 1.00 0.00 ZN HETATM 567 ZN ZN A1060 6.883 1.310 1.839 1.00 0.00 ZN