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 X(o=0,f=-0.18) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.00819 USER MOD Single : A 25 TYR OH : rot 180:sc= 0.357 USER MOD Single : A 26 ASN : amide:sc= 0.718 K(o=0.72,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= -1.55 X(o=-1.5,f=-1.9) USER MOD Single : A 34 SER OG : rot 180:sc= -0.0047 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= 0.703 K(o=0.7,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+ 171:sc= 1.86 (180deg=1.7) USER MOD Single : A 48 GLN : amide:sc= 0.885 K(o=0.89,f=-0.092) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -170:sc= 1.16 (180deg=1.09) USER MOD Single : A 55 GLN : amide:sc= 1.31 K(o=1.3,f=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0.00411 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 22 -7.165 -0.148 -6.343 1.00 0.00 N ATOM 2 CA GLN A 22 -6.103 -1.103 -5.933 1.00 0.00 C ATOM 3 C GLN A 22 -6.353 -1.552 -4.496 1.00 0.00 C ATOM 4 O GLN A 22 -6.520 -0.706 -3.623 1.00 0.00 O ATOM 5 CB GLN A 22 -4.686 -0.497 -6.041 1.00 0.00 C ATOM 6 CG GLN A 22 -4.228 -0.258 -7.490 1.00 0.00 C ATOM 7 CD GLN A 22 -2.771 0.204 -7.571 1.00 0.00 C ATOM 8 OE1 GLN A 22 -2.242 0.881 -6.700 1.00 0.00 O ATOM 9 NE2 GLN A 22 -2.056 -0.147 -8.616 1.00 0.00 N ATOM 0 HA GLN A 22 -6.147 -1.952 -6.616 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.662 0.449 -5.500 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -3.977 -1.163 -5.550 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.347 -1.178 -8.063 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.870 0.491 -7.953 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.476 -0.711 -9.355 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.081 0.145 -8.688 1.00 0.00 H new ATOM 20 N THR A 23 -6.407 -2.862 -4.235 1.00 0.00 N ATOM 21 CA THR A 23 -6.747 -3.446 -2.919 1.00 0.00 C ATOM 22 C THR A 23 -5.934 -2.855 -1.762 1.00 0.00 C ATOM 23 O THR A 23 -4.722 -2.670 -1.882 1.00 0.00 O ATOM 24 CB THR A 23 -6.578 -4.976 -2.956 1.00 0.00 C ATOM 25 OG1 THR A 23 -7.225 -5.484 -4.106 1.00 0.00 O ATOM 26 CG2 THR A 23 -7.206 -5.682 -1.753 1.00 0.00 C ATOM 0 H THR A 23 -6.212 -3.568 -4.945 1.00 0.00 H new ATOM 0 HA THR A 23 -7.789 -3.190 -2.729 1.00 0.00 H new ATOM 0 HB THR A 23 -5.505 -5.166 -2.953 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.120 -6.458 -4.137 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.051 -6.757 -1.841 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.740 -5.322 -0.836 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.275 -5.470 -1.724 1.00 0.00 H new ATOM 34 N CYS A 24 -6.602 -2.568 -0.640 1.00 0.00 N ATOM 35 CA CYS A 24 -6.013 -2.011 0.580 1.00 0.00 C ATOM 36 C CYS A 24 -4.875 -2.868 1.178 1.00 0.00 C ATOM 37 O CYS A 24 -4.903 -4.100 1.108 1.00 0.00 O ATOM 38 CB CYS A 24 -7.151 -1.871 1.594 1.00 0.00 C ATOM 39 SG CYS A 24 -6.633 -0.799 2.955 1.00 0.00 S ATOM 0 H CYS A 24 -7.606 -2.724 -0.554 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.550 -1.055 0.335 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.034 -1.456 1.108 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.430 -2.852 1.978 1.00 0.00 H new ATOM 44 N TYR A 25 -3.932 -2.217 1.865 1.00 0.00 N ATOM 45 CA TYR A 25 -2.962 -2.873 2.758 1.00 0.00 C ATOM 46 C TYR A 25 -3.588 -3.519 4.014 1.00 0.00 C ATOM 47 O TYR A 25 -2.930 -4.319 4.683 1.00 0.00 O ATOM 48 CB TYR A 25 -1.861 -1.877 3.168 1.00 0.00 C ATOM 49 CG TYR A 25 -2.172 -0.979 4.360 1.00 0.00 C ATOM 50 CD1 TYR A 25 -3.296 -0.131 4.351 1.00 0.00 C ATOM 51 CD2 TYR A 25 -1.341 -1.010 5.501 1.00 0.00 C ATOM 52 CE1 TYR A 25 -3.595 0.665 5.469 1.00 0.00 C ATOM 53 CE2 TYR A 25 -1.620 -0.189 6.612 1.00 0.00 C ATOM 54 CZ TYR A 25 -2.753 0.654 6.597 1.00 0.00 C ATOM 55 OH TYR A 25 -3.052 1.452 7.659 1.00 0.00 O ATOM 0 H TYR A 25 -3.816 -1.205 1.818 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.537 -3.695 2.182 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -0.956 -2.441 3.392 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.637 -1.242 2.311 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -3.932 -0.092 3.479 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.485 -1.668 5.523 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.476 1.289 5.463 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.969 -0.204 7.473 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.377 1.331 8.359 1.00 0.00 H new ATOM 65 N ASN A 26 -4.844 -3.182 4.339 1.00 0.00 N ATOM 66 CA ASN A 26 -5.502 -3.521 5.607 1.00 0.00 C ATOM 67 C ASN A 26 -6.947 -4.023 5.424 1.00 0.00 C ATOM 68 O ASN A 26 -7.325 -5.047 5.999 1.00 0.00 O ATOM 69 CB ASN A 26 -5.465 -2.254 6.484 1.00 0.00 C ATOM 70 CG ASN A 26 -6.244 -2.410 7.781 1.00 0.00 C ATOM 71 OD1 ASN A 26 -5.751 -2.933 8.769 1.00 0.00 O ATOM 72 ND2 ASN A 26 -7.483 -1.970 7.821 1.00 0.00 N ATOM 0 H ASN A 26 -5.446 -2.652 3.709 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.972 -4.349 6.078 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.429 -2.009 6.716 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.873 -1.415 5.920 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.031 -2.066 8.676 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.896 -1.533 6.997 1.00 0.00 H new ATOM 79 N CYS A 27 -7.754 -3.310 4.633 1.00 0.00 N ATOM 80 CA CYS A 27 -9.208 -3.471 4.566 1.00 0.00 C ATOM 81 C CYS A 27 -9.684 -4.622 3.645 1.00 0.00 C ATOM 82 O CYS A 27 -10.874 -4.944 3.632 1.00 0.00 O ATOM 83 CB CYS A 27 -9.809 -2.123 4.131 1.00 0.00 C ATOM 84 SG CYS A 27 -9.252 -0.775 5.221 1.00 0.00 S ATOM 0 H CYS A 27 -7.404 -2.586 4.005 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.559 -3.760 5.556 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.519 -1.907 3.103 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -10.897 -2.184 4.149 1.00 0.00 H new ATOM 89 N GLY A 28 -8.780 -5.233 2.864 1.00 0.00 N ATOM 90 CA GLY A 28 -9.092 -6.324 1.924 1.00 0.00 C ATOM 91 C GLY A 28 -10.125 -5.959 0.844 1.00 0.00 C ATOM 92 O GLY A 28 -10.931 -6.803 0.445 1.00 0.00 O ATOM 0 H GLY A 28 -7.792 -4.979 2.867 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.170 -6.640 1.435 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.463 -7.179 2.489 1.00 0.00 H new ATOM 96 N LYS A 29 -10.128 -4.693 0.399 1.00 0.00 N ATOM 97 CA LYS A 29 -11.184 -4.067 -0.416 1.00 0.00 C ATOM 98 C LYS A 29 -10.585 -3.437 -1.693 1.00 0.00 C ATOM 99 O LYS A 29 -9.835 -2.466 -1.561 1.00 0.00 O ATOM 100 CB LYS A 29 -11.899 -3.039 0.485 1.00 0.00 C ATOM 101 CG LYS A 29 -13.062 -2.272 -0.174 1.00 0.00 C ATOM 102 CD LYS A 29 -14.277 -3.135 -0.554 1.00 0.00 C ATOM 103 CE LYS A 29 -14.915 -3.802 0.675 1.00 0.00 C ATOM 104 NZ LYS A 29 -16.152 -4.546 0.316 1.00 0.00 N ATOM 0 H LYS A 29 -9.364 -4.050 0.605 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.909 -4.801 -0.767 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.281 -3.557 1.365 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.163 -2.316 0.836 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -13.392 -1.487 0.507 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.690 -1.780 -1.072 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -15.019 -2.515 -1.057 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.969 -3.902 -1.264 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -14.199 -4.485 1.131 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -15.150 -3.042 1.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -16.555 -4.983 1.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -16.845 -3.889 -0.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -15.923 -5.287 -0.377 1.00 0.00 H new ATOM 118 N PRO A 30 -10.874 -3.961 -2.906 1.00 0.00 N ATOM 119 CA PRO A 30 -10.318 -3.489 -4.188 1.00 0.00 C ATOM 120 C PRO A 30 -10.422 -1.983 -4.480 1.00 0.00 C ATOM 121 O PRO A 30 -9.523 -1.416 -5.106 1.00 0.00 O ATOM 122 CB PRO A 30 -11.046 -4.292 -5.271 1.00 0.00 C ATOM 123 CG PRO A 30 -11.351 -5.612 -4.571 1.00 0.00 C ATOM 124 CD PRO A 30 -11.653 -5.174 -3.140 1.00 0.00 C ATOM 0 HA PRO A 30 -9.240 -3.648 -4.156 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.956 -3.791 -5.602 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.423 -4.437 -6.153 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -12.200 -6.124 -5.025 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.505 -6.298 -4.614 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -12.718 -4.983 -3.009 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -11.380 -5.954 -2.429 1.00 0.00 H new ATOM 132 N GLY A 31 -11.486 -1.322 -4.009 1.00 0.00 N ATOM 133 CA GLY A 31 -11.790 0.100 -4.246 1.00 0.00 C ATOM 134 C GLY A 31 -10.954 1.098 -3.430 1.00 0.00 C ATOM 135 O GLY A 31 -11.461 2.151 -3.035 1.00 0.00 O ATOM 0 H GLY A 31 -12.189 -1.779 -3.428 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.647 0.313 -5.305 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -12.844 0.270 -4.026 1.00 0.00 H new ATOM 139 N HIS A 32 -9.694 0.765 -3.138 1.00 0.00 N ATOM 140 CA HIS A 32 -8.765 1.602 -2.378 1.00 0.00 C ATOM 141 C HIS A 32 -7.766 2.363 -3.263 1.00 0.00 C ATOM 142 O HIS A 32 -7.498 2.011 -4.414 1.00 0.00 O ATOM 143 CB HIS A 32 -8.074 0.758 -1.296 1.00 0.00 C ATOM 144 CG HIS A 32 -8.837 0.742 -0.002 1.00 0.00 C ATOM 145 ND1 HIS A 32 -10.016 0.085 0.243 1.00 0.00 N ATOM 146 CD2 HIS A 32 -8.474 1.366 1.156 1.00 0.00 C ATOM 147 CE1 HIS A 32 -10.357 0.307 1.525 1.00 0.00 C ATOM 148 NE2 HIS A 32 -9.430 1.068 2.135 1.00 0.00 N ATOM 0 H HIS A 32 -9.281 -0.120 -3.433 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.346 2.384 -1.889 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -7.957 -0.264 -1.657 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.073 1.150 -1.118 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.599 1.984 1.294 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -11.250 -0.073 1.999 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -9.425 1.367 3.110 1.00 0.00 H new ATOM 156 N LEU A 33 -7.246 3.449 -2.685 1.00 0.00 N ATOM 157 CA LEU A 33 -6.368 4.467 -3.266 1.00 0.00 C ATOM 158 C LEU A 33 -5.547 5.115 -2.132 1.00 0.00 C ATOM 159 O LEU A 33 -5.872 4.942 -0.953 1.00 0.00 O ATOM 160 CB LEU A 33 -7.232 5.562 -3.941 1.00 0.00 C ATOM 161 CG LEU A 33 -8.009 5.158 -5.209 1.00 0.00 C ATOM 162 CD1 LEU A 33 -8.874 6.331 -5.673 1.00 0.00 C ATOM 163 CD2 LEU A 33 -7.073 4.777 -6.359 1.00 0.00 C ATOM 0 H LEU A 33 -7.448 3.657 -1.707 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.707 4.010 -4.003 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.949 5.928 -3.206 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.581 6.398 -4.195 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.619 4.292 -4.952 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -9.424 6.045 -6.570 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.579 6.598 -4.885 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -8.237 7.187 -5.895 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.664 4.499 -7.232 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -6.436 5.626 -6.607 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.452 3.934 -6.058 1.00 0.00 H new ATOM 175 N SER A 34 -4.565 5.947 -2.488 1.00 0.00 N ATOM 176 CA SER A 34 -3.782 6.809 -1.578 1.00 0.00 C ATOM 177 C SER A 34 -4.608 7.763 -0.692 1.00 0.00 C ATOM 178 O SER A 34 -4.077 8.338 0.260 1.00 0.00 O ATOM 179 CB SER A 34 -2.809 7.651 -2.411 1.00 0.00 C ATOM 180 OG SER A 34 -1.959 6.806 -3.173 1.00 0.00 O ATOM 0 H SER A 34 -4.275 6.048 -3.461 1.00 0.00 H new ATOM 0 HA SER A 34 -3.278 6.125 -0.895 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.365 8.313 -3.074 1.00 0.00 H new ATOM 0 HB3 SER A 34 -2.212 8.285 -1.756 1.00 0.00 H new ATOM 0 HG SER A 34 -1.343 7.354 -3.703 1.00 0.00 H new ATOM 186 N SER A 35 -5.899 7.942 -0.996 1.00 0.00 N ATOM 187 CA SER A 35 -6.871 8.758 -0.250 1.00 0.00 C ATOM 188 C SER A 35 -7.926 7.929 0.506 1.00 0.00 C ATOM 189 O SER A 35 -8.682 8.485 1.306 1.00 0.00 O ATOM 190 CB SER A 35 -7.568 9.709 -1.230 1.00 0.00 C ATOM 191 OG SER A 35 -8.171 8.970 -2.286 1.00 0.00 O ATOM 0 H SER A 35 -6.319 7.498 -1.813 1.00 0.00 H new ATOM 0 HA SER A 35 -6.315 9.306 0.510 1.00 0.00 H new ATOM 0 HB2 SER A 35 -8.325 10.292 -0.706 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.846 10.417 -1.637 1.00 0.00 H new ATOM 0 HG SER A 35 -8.615 9.587 -2.905 1.00 0.00 H new ATOM 197 N GLN A 36 -7.976 6.607 0.291 1.00 0.00 N ATOM 198 CA GLN A 36 -8.902 5.685 0.965 1.00 0.00 C ATOM 199 C GLN A 36 -8.264 5.078 2.234 1.00 0.00 C ATOM 200 O GLN A 36 -8.927 4.990 3.270 1.00 0.00 O ATOM 201 CB GLN A 36 -9.315 4.590 -0.036 1.00 0.00 C ATOM 202 CG GLN A 36 -10.638 3.890 0.321 1.00 0.00 C ATOM 203 CD GLN A 36 -11.857 4.676 -0.156 1.00 0.00 C ATOM 204 OE1 GLN A 36 -12.343 5.589 0.501 1.00 0.00 O ATOM 205 NE2 GLN A 36 -12.396 4.363 -1.318 1.00 0.00 N ATOM 0 H GLN A 36 -7.359 6.138 -0.372 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.787 6.230 1.293 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -9.405 5.033 -1.028 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -8.523 3.843 -0.091 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.652 2.896 -0.125 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.695 3.755 1.401 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -12.002 3.605 -1.875 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -13.207 4.879 -1.659 1.00 0.00 H new ATOM 214 N CYS A 37 -6.964 4.751 2.162 1.00 0.00 N ATOM 215 CA CYS A 37 -6.069 4.416 3.279 1.00 0.00 C ATOM 216 C CYS A 37 -4.652 4.981 3.034 1.00 0.00 C ATOM 217 O CYS A 37 -4.361 5.524 1.966 1.00 0.00 O ATOM 218 CB CYS A 37 -6.012 2.888 3.490 1.00 0.00 C ATOM 219 SG CYS A 37 -7.329 2.323 4.606 1.00 0.00 S ATOM 0 H CYS A 37 -6.480 4.711 1.265 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.468 4.875 4.184 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.106 2.383 2.529 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.041 2.612 3.902 1.00 0.00 H new ATOM 224 N ARG A 38 -3.754 4.814 4.021 1.00 0.00 N ATOM 225 CA ARG A 38 -2.337 5.213 3.941 1.00 0.00 C ATOM 226 C ARG A 38 -1.612 4.636 2.717 1.00 0.00 C ATOM 227 O ARG A 38 -0.782 5.335 2.134 1.00 0.00 O ATOM 228 CB ARG A 38 -1.585 4.829 5.231 1.00 0.00 C ATOM 229 CG ARG A 38 -1.883 5.687 6.478 1.00 0.00 C ATOM 230 CD ARG A 38 -2.905 5.095 7.465 1.00 0.00 C ATOM 231 NE ARG A 38 -4.298 5.482 7.161 1.00 0.00 N ATOM 232 CZ ARG A 38 -5.332 4.690 6.937 1.00 0.00 C ATOM 233 NH1 ARG A 38 -5.232 3.395 6.892 1.00 0.00 N ATOM 234 NH2 ARG A 38 -6.507 5.195 6.706 1.00 0.00 N ATOM 0 H ARG A 38 -3.998 4.389 4.916 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.336 6.297 3.828 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.818 3.791 5.467 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.515 4.878 5.030 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.948 5.858 7.011 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.245 6.661 6.149 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.826 4.008 7.452 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.656 5.421 8.475 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.485 6.484 7.119 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.326 2.948 7.033 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.060 2.825 6.716 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.634 6.207 6.697 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.302 4.579 6.534 1.00 0.00 H new ATOM 248 N ALA A 39 -1.935 3.408 2.298 1.00 0.00 N ATOM 249 CA ALA A 39 -1.444 2.790 1.061 1.00 0.00 C ATOM 250 C ALA A 39 -2.331 1.615 0.579 1.00 0.00 C ATOM 251 O ALA A 39 -3.040 1.006 1.385 1.00 0.00 O ATOM 252 CB ALA A 39 -0.017 2.277 1.312 1.00 0.00 C ATOM 0 H ALA A 39 -2.562 2.800 2.824 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.468 3.547 0.277 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.368 1.813 0.404 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.625 3.111 1.593 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.031 1.542 2.117 1.00 0.00 H new ATOM 258 N PRO A 40 -2.251 1.233 -0.712 1.00 0.00 N ATOM 259 CA PRO A 40 -2.685 -0.083 -1.184 1.00 0.00 C ATOM 260 C PRO A 40 -1.704 -1.192 -0.746 1.00 0.00 C ATOM 261 O PRO A 40 -0.616 -0.920 -0.230 1.00 0.00 O ATOM 262 CB PRO A 40 -2.752 0.061 -2.709 1.00 0.00 C ATOM 263 CG PRO A 40 -1.632 1.054 -3.013 1.00 0.00 C ATOM 264 CD PRO A 40 -1.654 1.993 -1.807 1.00 0.00 C ATOM 0 HA PRO A 40 -3.646 -0.380 -0.764 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.592 -0.893 -3.211 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.722 0.435 -3.036 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.669 0.554 -3.116 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.813 1.591 -3.944 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.647 2.321 -1.550 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.236 2.889 -2.022 1.00 0.00 H new ATOM 272 N LYS A 41 -2.062 -2.457 -1.012 1.00 0.00 N ATOM 273 CA LYS A 41 -1.332 -3.702 -0.676 1.00 0.00 C ATOM 274 C LYS A 41 0.131 -3.771 -1.155 1.00 0.00 C ATOM 275 O LYS A 41 0.899 -4.602 -0.672 1.00 0.00 O ATOM 276 CB LYS A 41 -2.177 -4.883 -1.195 1.00 0.00 C ATOM 277 CG LYS A 41 -1.782 -6.249 -0.612 1.00 0.00 C ATOM 278 CD LYS A 41 -2.792 -7.327 -1.036 1.00 0.00 C ATOM 279 CE LYS A 41 -2.483 -8.703 -0.425 1.00 0.00 C ATOM 280 NZ LYS A 41 -1.252 -9.317 -0.991 1.00 0.00 N ATOM 0 H LYS A 41 -2.933 -2.658 -1.504 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.219 -3.739 0.408 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.225 -4.693 -0.965 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.091 -4.926 -2.281 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.784 -6.522 -0.954 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.740 -6.189 0.476 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.794 -7.018 -0.737 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.795 -7.409 -2.123 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -2.370 -8.600 0.654 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -3.328 -9.370 -0.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -1.089 -10.243 -0.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -1.367 -9.442 -2.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -0.438 -8.696 -0.807 1.00 0.00 H new ATOM 294 N VAL A 42 0.539 -2.868 -2.045 1.00 0.00 N ATOM 295 CA VAL A 42 1.937 -2.605 -2.435 1.00 0.00 C ATOM 296 C VAL A 42 2.835 -2.255 -1.232 1.00 0.00 C ATOM 297 O VAL A 42 4.001 -2.647 -1.207 1.00 0.00 O ATOM 298 CB VAL A 42 1.968 -1.452 -3.468 1.00 0.00 C ATOM 299 CG1 VAL A 42 3.380 -1.145 -3.970 1.00 0.00 C ATOM 300 CG2 VAL A 42 1.108 -1.772 -4.703 1.00 0.00 C ATOM 0 H VAL A 42 -0.121 -2.268 -2.541 1.00 0.00 H new ATOM 0 HA VAL A 42 2.336 -3.521 -2.871 1.00 0.00 H new ATOM 0 HB VAL A 42 1.572 -0.587 -2.935 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.340 -0.329 -4.691 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.010 -0.856 -3.129 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.797 -2.031 -4.448 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.155 -0.939 -5.405 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.485 -2.674 -5.185 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.074 -1.929 -4.396 1.00 0.00 H new ATOM 310 N CYS A 43 2.300 -1.541 -0.234 1.00 0.00 N ATOM 311 CA CYS A 43 3.050 -0.922 0.865 1.00 0.00 C ATOM 312 C CYS A 43 2.192 -0.844 2.155 1.00 0.00 C ATOM 313 O CYS A 43 1.281 -1.648 2.368 1.00 0.00 O ATOM 314 CB CYS A 43 3.517 0.452 0.341 1.00 0.00 C ATOM 315 SG CYS A 43 4.773 1.201 1.415 1.00 0.00 S ATOM 0 H CYS A 43 1.296 -1.373 -0.168 1.00 0.00 H new ATOM 0 HA CYS A 43 3.918 -1.513 1.158 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.922 0.337 -0.664 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.660 1.121 0.265 1.00 0.00 H new ATOM 320 N PHE A 44 2.502 0.115 3.024 1.00 0.00 N ATOM 321 CA PHE A 44 1.718 0.522 4.193 1.00 0.00 C ATOM 322 C PHE A 44 1.640 2.053 4.362 1.00 0.00 C ATOM 323 O PHE A 44 0.714 2.535 5.017 1.00 0.00 O ATOM 324 CB PHE A 44 2.293 -0.137 5.458 1.00 0.00 C ATOM 325 CG PHE A 44 3.556 0.517 5.991 1.00 0.00 C ATOM 326 CD1 PHE A 44 4.811 0.222 5.421 1.00 0.00 C ATOM 327 CD2 PHE A 44 3.472 1.455 7.039 1.00 0.00 C ATOM 328 CE1 PHE A 44 5.970 0.863 5.896 1.00 0.00 C ATOM 329 CE2 PHE A 44 4.632 2.096 7.512 1.00 0.00 C ATOM 330 CZ PHE A 44 5.881 1.801 6.939 1.00 0.00 C ATOM 0 H PHE A 44 3.357 0.663 2.928 1.00 0.00 H new ATOM 0 HA PHE A 44 0.695 0.181 4.033 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.533 -0.120 6.239 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.505 -1.184 5.242 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.883 -0.497 4.618 1.00 0.00 H new ATOM 0 HD2 PHE A 44 2.513 1.683 7.481 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.930 0.634 5.458 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.563 2.815 8.315 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.771 2.294 7.300 1.00 0.00 H new ATOM 340 N LYS A 45 2.571 2.827 3.767 1.00 0.00 N ATOM 341 CA LYS A 45 2.605 4.301 3.856 1.00 0.00 C ATOM 342 C LYS A 45 3.365 4.982 2.707 1.00 0.00 C ATOM 343 O LYS A 45 2.795 5.848 2.040 1.00 0.00 O ATOM 344 CB LYS A 45 3.215 4.692 5.219 1.00 0.00 C ATOM 345 CG LYS A 45 3.112 6.197 5.513 1.00 0.00 C ATOM 346 CD LYS A 45 3.698 6.518 6.895 1.00 0.00 C ATOM 347 CE LYS A 45 3.557 8.014 7.197 1.00 0.00 C ATOM 348 NZ LYS A 45 4.136 8.361 8.522 1.00 0.00 N ATOM 0 H LYS A 45 3.329 2.441 3.205 1.00 0.00 H new ATOM 0 HA LYS A 45 1.579 4.658 3.767 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.710 4.137 6.010 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.263 4.394 5.241 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.644 6.760 4.746 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.069 6.511 5.472 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.184 5.935 7.660 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.749 6.231 6.928 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.056 8.592 6.419 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.503 8.293 7.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.023 9.381 8.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.643 7.828 9.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.147 8.118 8.534 1.00 0.00 H new ATOM 362 N CYS A 46 4.627 4.616 2.473 1.00 0.00 N ATOM 363 CA CYS A 46 5.537 5.302 1.547 1.00 0.00 C ATOM 364 C CYS A 46 5.252 5.055 0.048 1.00 0.00 C ATOM 365 O CYS A 46 5.441 5.973 -0.753 1.00 0.00 O ATOM 366 CB CYS A 46 6.995 4.989 1.943 1.00 0.00 C ATOM 367 SG CYS A 46 7.226 3.312 2.600 1.00 0.00 S ATOM 0 H CYS A 46 5.058 3.814 2.933 1.00 0.00 H new ATOM 0 HA CYS A 46 5.355 6.372 1.653 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.636 5.120 1.071 1.00 0.00 H new ATOM 0 HB3 CYS A 46 7.323 5.711 2.691 1.00 0.00 H new ATOM 372 N LYS A 47 4.731 3.873 -0.323 1.00 0.00 N ATOM 373 CA LYS A 47 4.121 3.499 -1.627 1.00 0.00 C ATOM 374 C LYS A 47 4.820 3.970 -2.927 1.00 0.00 C ATOM 375 O LYS A 47 4.169 4.113 -3.962 1.00 0.00 O ATOM 376 CB LYS A 47 2.604 3.799 -1.578 1.00 0.00 C ATOM 377 CG LYS A 47 2.257 5.289 -1.434 1.00 0.00 C ATOM 378 CD LYS A 47 0.747 5.502 -1.280 1.00 0.00 C ATOM 379 CE LYS A 47 0.439 6.939 -0.839 1.00 0.00 C ATOM 380 NZ LYS A 47 0.728 7.153 0.604 1.00 0.00 N ATOM 0 H LYS A 47 4.721 3.087 0.327 1.00 0.00 H new ATOM 0 HA LYS A 47 4.292 2.427 -1.726 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.141 3.417 -2.487 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.165 3.254 -0.743 1.00 0.00 H new ATOM 0 HG2 LYS A 47 2.774 5.702 -0.568 1.00 0.00 H new ATOM 0 HG3 LYS A 47 2.615 5.833 -2.308 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.248 5.293 -2.226 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.349 4.799 -0.548 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.030 7.635 -1.434 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.610 7.162 -1.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.653 8.166 0.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 0.043 6.621 1.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 1.690 6.822 0.818 1.00 0.00 H new ATOM 394 N GLN A 48 6.138 4.191 -2.901 1.00 0.00 N ATOM 395 CA GLN A 48 6.930 4.598 -4.078 1.00 0.00 C ATOM 396 C GLN A 48 7.014 3.478 -5.149 1.00 0.00 C ATOM 397 O GLN A 48 6.983 2.302 -4.772 1.00 0.00 O ATOM 398 CB GLN A 48 8.341 5.040 -3.637 1.00 0.00 C ATOM 399 CG GLN A 48 8.360 6.222 -2.654 1.00 0.00 C ATOM 400 CD GLN A 48 7.649 7.460 -3.203 1.00 0.00 C ATOM 401 OE1 GLN A 48 8.125 8.137 -4.106 1.00 0.00 O ATOM 402 NE2 GLN A 48 6.482 7.796 -2.697 1.00 0.00 N ATOM 0 H GLN A 48 6.697 4.092 -2.054 1.00 0.00 H new ATOM 0 HA GLN A 48 6.418 5.440 -4.544 1.00 0.00 H new ATOM 0 HB2 GLN A 48 8.846 4.192 -3.175 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.917 5.311 -4.522 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.885 5.920 -1.720 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.393 6.476 -2.419 1.00 0.00 H new ATOM 0 HE21 GLN A 48 6.074 7.241 -1.945 1.00 0.00 H new ATOM 0 HE22 GLN A 48 5.986 8.611 -3.057 1.00 0.00 H new ATOM 411 N PRO A 49 7.167 3.803 -6.455 1.00 0.00 N ATOM 412 CA PRO A 49 6.997 2.879 -7.594 1.00 0.00 C ATOM 413 C PRO A 49 7.744 1.531 -7.605 1.00 0.00 C ATOM 414 O PRO A 49 7.325 0.626 -8.331 1.00 0.00 O ATOM 415 CB PRO A 49 7.387 3.687 -8.836 1.00 0.00 C ATOM 416 CG PRO A 49 7.008 5.111 -8.459 1.00 0.00 C ATOM 417 CD PRO A 49 7.331 5.165 -6.968 1.00 0.00 C ATOM 0 HA PRO A 49 5.962 2.542 -7.538 1.00 0.00 H new ATOM 0 HB2 PRO A 49 8.451 3.599 -9.056 1.00 0.00 H new ATOM 0 HB3 PRO A 49 6.849 3.348 -9.722 1.00 0.00 H new ATOM 0 HG2 PRO A 49 7.582 5.845 -9.024 1.00 0.00 H new ATOM 0 HG3 PRO A 49 5.955 5.314 -8.652 1.00 0.00 H new ATOM 0 HD2 PRO A 49 8.348 5.521 -6.805 1.00 0.00 H new ATOM 0 HD3 PRO A 49 6.665 5.856 -6.452 1.00 0.00 H new ATOM 425 N GLY A 50 8.833 1.366 -6.842 1.00 0.00 N ATOM 426 CA GLY A 50 9.614 0.115 -6.799 1.00 0.00 C ATOM 427 C GLY A 50 10.407 -0.143 -5.511 1.00 0.00 C ATOM 428 O GLY A 50 11.221 -1.067 -5.467 1.00 0.00 O ATOM 0 H GLY A 50 9.201 2.097 -6.234 1.00 0.00 H new ATOM 0 HA2 GLY A 50 8.932 -0.721 -6.955 1.00 0.00 H new ATOM 0 HA3 GLY A 50 10.312 0.117 -7.637 1.00 0.00 H new ATOM 432 N HIS A 51 10.210 0.663 -4.462 1.00 0.00 N ATOM 433 CA HIS A 51 10.925 0.537 -3.181 1.00 0.00 C ATOM 434 C HIS A 51 10.559 -0.736 -2.388 1.00 0.00 C ATOM 435 O HIS A 51 11.375 -1.279 -1.641 1.00 0.00 O ATOM 436 CB HIS A 51 10.633 1.791 -2.333 1.00 0.00 C ATOM 437 CG HIS A 51 9.302 1.746 -1.614 1.00 0.00 C ATOM 438 ND1 HIS A 51 8.046 1.680 -2.183 1.00 0.00 N ATOM 439 CD2 HIS A 51 9.140 1.555 -0.269 1.00 0.00 C ATOM 440 CE1 HIS A 51 7.159 1.432 -1.209 1.00 0.00 C ATOM 441 NE2 HIS A 51 7.777 1.354 -0.021 1.00 0.00 N ATOM 0 H HIS A 51 9.541 1.433 -4.476 1.00 0.00 H new ATOM 0 HA HIS A 51 11.988 0.450 -3.407 1.00 0.00 H new ATOM 0 HB2 HIS A 51 11.428 1.914 -1.598 1.00 0.00 H new ATOM 0 HB3 HIS A 51 10.657 2.669 -2.979 1.00 0.00 H new ATOM 0 HD1 HIS A 51 7.830 1.799 -3.173 1.00 0.00 H new ATOM 0 HD2 HIS A 51 9.926 1.559 0.472 1.00 0.00 H new ATOM 0 HE1 HIS A 51 6.096 1.312 -1.360 1.00 0.00 H new ATOM 449 N PHE A 52 9.312 -1.199 -2.531 1.00 0.00 N ATOM 450 CA PHE A 52 8.662 -2.165 -1.640 1.00 0.00 C ATOM 451 C PHE A 52 9.366 -3.527 -1.606 1.00 0.00 C ATOM 452 O PHE A 52 9.573 -4.074 -0.525 1.00 0.00 O ATOM 453 CB PHE A 52 7.177 -2.285 -2.025 1.00 0.00 C ATOM 454 CG PHE A 52 6.892 -2.442 -3.509 1.00 0.00 C ATOM 455 CD1 PHE A 52 6.877 -3.719 -4.103 1.00 0.00 C ATOM 456 CD2 PHE A 52 6.642 -1.304 -4.303 1.00 0.00 C ATOM 457 CE1 PHE A 52 6.633 -3.854 -5.482 1.00 0.00 C ATOM 458 CE2 PHE A 52 6.390 -1.441 -5.679 1.00 0.00 C ATOM 459 CZ PHE A 52 6.392 -2.716 -6.270 1.00 0.00 C ATOM 0 H PHE A 52 8.708 -0.901 -3.297 1.00 0.00 H new ATOM 0 HA PHE A 52 8.738 -1.790 -0.619 1.00 0.00 H new ATOM 0 HB2 PHE A 52 6.752 -3.141 -1.500 1.00 0.00 H new ATOM 0 HB3 PHE A 52 6.655 -1.399 -1.665 1.00 0.00 H new ATOM 0 HD1 PHE A 52 7.053 -4.597 -3.499 1.00 0.00 H new ATOM 0 HD2 PHE A 52 6.644 -0.323 -3.852 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.631 -4.834 -5.936 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.195 -0.567 -6.282 1.00 0.00 H new ATOM 0 HZ PHE A 52 6.208 -2.821 -7.329 1.00 0.00 H new ATOM 469 N SER A 53 9.833 -4.028 -2.753 1.00 0.00 N ATOM 470 CA SER A 53 10.578 -5.295 -2.877 1.00 0.00 C ATOM 471 C SER A 53 11.934 -5.318 -2.144 1.00 0.00 C ATOM 472 O SER A 53 12.580 -6.368 -2.096 1.00 0.00 O ATOM 473 CB SER A 53 10.803 -5.625 -4.360 1.00 0.00 C ATOM 474 OG SER A 53 9.567 -5.659 -5.056 1.00 0.00 O ATOM 0 H SER A 53 9.703 -3.555 -3.647 1.00 0.00 H new ATOM 0 HA SER A 53 9.955 -6.047 -2.392 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.459 -4.879 -4.809 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.305 -6.588 -4.452 1.00 0.00 H new ATOM 0 HG SER A 53 9.729 -5.869 -6.000 1.00 0.00 H new ATOM 480 N LYS A 54 12.372 -4.180 -1.580 1.00 0.00 N ATOM 481 CA LYS A 54 13.628 -4.009 -0.827 1.00 0.00 C ATOM 482 C LYS A 54 13.424 -3.359 0.557 1.00 0.00 C ATOM 483 O LYS A 54 14.411 -3.029 1.219 1.00 0.00 O ATOM 484 CB LYS A 54 14.653 -3.221 -1.674 1.00 0.00 C ATOM 485 CG LYS A 54 15.028 -3.886 -3.013 1.00 0.00 C ATOM 486 CD LYS A 54 14.242 -3.374 -4.234 1.00 0.00 C ATOM 487 CE LYS A 54 14.677 -1.953 -4.624 1.00 0.00 C ATOM 488 NZ LYS A 54 14.003 -1.502 -5.869 1.00 0.00 N ATOM 0 H LYS A 54 11.836 -3.314 -1.639 1.00 0.00 H new ATOM 0 HA LYS A 54 14.021 -5.006 -0.629 1.00 0.00 H new ATOM 0 HB2 LYS A 54 14.250 -2.229 -1.877 1.00 0.00 H new ATOM 0 HB3 LYS A 54 15.560 -3.083 -1.086 1.00 0.00 H new ATOM 0 HG2 LYS A 54 16.092 -3.732 -3.193 1.00 0.00 H new ATOM 0 HG3 LYS A 54 14.873 -4.961 -2.924 1.00 0.00 H new ATOM 0 HD2 LYS A 54 14.396 -4.048 -5.077 1.00 0.00 H new ATOM 0 HD3 LYS A 54 13.175 -3.381 -4.011 1.00 0.00 H new ATOM 0 HE2 LYS A 54 14.444 -1.264 -3.812 1.00 0.00 H new ATOM 0 HE3 LYS A 54 15.758 -1.927 -4.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 14.439 -0.617 -6.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 14.105 -2.232 -6.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 12.993 -1.341 -5.678 1.00 0.00 H new ATOM 502 N GLN A 55 12.177 -3.171 1.009 1.00 0.00 N ATOM 503 CA GLN A 55 11.867 -2.615 2.336 1.00 0.00 C ATOM 504 C GLN A 55 10.542 -3.150 2.917 1.00 0.00 C ATOM 505 O GLN A 55 10.552 -3.849 3.932 1.00 0.00 O ATOM 506 CB GLN A 55 11.859 -1.075 2.239 1.00 0.00 C ATOM 507 CG GLN A 55 11.723 -0.401 3.612 1.00 0.00 C ATOM 508 CD GLN A 55 11.648 1.119 3.488 1.00 0.00 C ATOM 509 OE1 GLN A 55 12.649 1.825 3.466 1.00 0.00 O ATOM 510 NE2 GLN A 55 10.461 1.678 3.396 1.00 0.00 N ATOM 0 H GLN A 55 11.348 -3.402 0.461 1.00 0.00 H new ATOM 0 HA GLN A 55 12.641 -2.939 3.032 1.00 0.00 H new ATOM 0 HB2 GLN A 55 12.780 -0.739 1.762 1.00 0.00 H new ATOM 0 HB3 GLN A 55 11.035 -0.759 1.599 1.00 0.00 H new ATOM 0 HG2 GLN A 55 10.828 -0.770 4.112 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.573 -0.674 4.238 1.00 0.00 H new ATOM 0 HE21 GLN A 55 9.622 1.099 3.413 1.00 0.00 H new ATOM 0 HE22 GLN A 55 10.380 2.691 3.307 1.00 0.00 H new ATOM 519 N CYS A 56 9.409 -2.820 2.289 1.00 0.00 N ATOM 520 CA CYS A 56 8.068 -2.984 2.864 1.00 0.00 C ATOM 521 C CYS A 56 7.403 -4.340 2.545 1.00 0.00 C ATOM 522 O CYS A 56 6.421 -4.715 3.193 1.00 0.00 O ATOM 523 CB CYS A 56 7.201 -1.816 2.372 1.00 0.00 C ATOM 524 SG CYS A 56 7.951 -0.246 2.883 1.00 0.00 S ATOM 0 H CYS A 56 9.397 -2.424 1.349 1.00 0.00 H new ATOM 0 HA CYS A 56 8.165 -2.977 3.950 1.00 0.00 H new ATOM 0 HB2 CYS A 56 7.108 -1.850 1.286 1.00 0.00 H new ATOM 0 HB3 CYS A 56 6.194 -1.900 2.781 1.00 0.00 H new ATOM 529 N ARG A 57 7.908 -5.067 1.542 1.00 0.00 N ATOM 530 CA ARG A 57 7.318 -6.299 0.980 1.00 0.00 C ATOM 531 C ARG A 57 8.372 -7.349 0.569 1.00 0.00 C ATOM 532 O ARG A 57 8.058 -8.272 -0.187 1.00 0.00 O ATOM 533 CB ARG A 57 6.403 -5.907 -0.205 1.00 0.00 C ATOM 534 CG ARG A 57 5.101 -6.732 -0.262 1.00 0.00 C ATOM 535 CD ARG A 57 3.873 -5.968 0.264 1.00 0.00 C ATOM 536 NE ARG A 57 4.094 -5.372 1.597 1.00 0.00 N ATOM 537 CZ ARG A 57 3.281 -4.560 2.246 1.00 0.00 C ATOM 538 NH1 ARG A 57 2.089 -4.275 1.821 1.00 0.00 N ATOM 539 NH2 ARG A 57 3.677 -3.999 3.349 1.00 0.00 N ATOM 0 H ARG A 57 8.777 -4.806 1.076 1.00 0.00 H new ATOM 0 HA ARG A 57 6.731 -6.786 1.759 1.00 0.00 H new ATOM 0 HB2 ARG A 57 6.153 -4.849 -0.129 1.00 0.00 H new ATOM 0 HB3 ARG A 57 6.951 -6.038 -1.138 1.00 0.00 H new ATOM 0 HG2 ARG A 57 4.917 -7.037 -1.292 1.00 0.00 H new ATOM 0 HG3 ARG A 57 5.231 -7.643 0.322 1.00 0.00 H new ATOM 0 HD2 ARG A 57 3.612 -5.180 -0.442 1.00 0.00 H new ATOM 0 HD3 ARG A 57 3.022 -6.647 0.312 1.00 0.00 H new ATOM 0 HE ARG A 57 4.967 -5.613 2.066 1.00 0.00 H new ATOM 0 HH11 ARG A 57 1.746 -4.684 0.952 1.00 0.00 H new ATOM 0 HH12 ARG A 57 1.495 -3.642 2.356 1.00 0.00 H new ATOM 0 HH21 ARG A 57 4.612 -4.187 3.710 1.00 0.00 H new ATOM 0 HH22 ARG A 57 3.052 -3.371 3.854 1.00 0.00 H new ATOM 553 N SER A 58 9.613 -7.192 1.049 1.00 0.00 N ATOM 554 CA SER A 58 10.789 -8.056 0.804 1.00 0.00 C ATOM 555 C SER A 58 10.512 -9.559 0.950 1.00 0.00 C ATOM 556 O SER A 58 10.897 -10.325 0.037 1.00 0.00 O ATOM 557 CB SER A 58 11.929 -7.660 1.744 1.00 0.00 C ATOM 558 OG SER A 58 12.203 -6.273 1.624 1.00 0.00 O ATOM 559 OXT SER A 58 9.949 -9.975 1.990 1.00 0.00 O ATOM 0 H SER A 58 9.843 -6.408 1.660 1.00 0.00 H new ATOM 0 HA SER A 58 11.063 -7.894 -0.238 1.00 0.00 H new ATOM 0 HB2 SER A 58 11.661 -7.897 2.773 1.00 0.00 H new ATOM 0 HB3 SER A 58 12.823 -8.237 1.507 1.00 0.00 H new ATOM 0 HG SER A 58 12.933 -6.030 2.231 1.00 0.00 H new TER 565 SER A 58 HETATM 566 ZN ZN A1059 -8.209 0.512 3.789 1.00 0.00 ZN HETATM 567 ZN ZN A1060 6.898 1.313 1.843 1.00 0.00 ZN