USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 275 hydrogens (7 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 22 DNP H2 : A 22 DNP N : A 21 MET C :(H bumps) USER MOD NoAdj-H: A 22 DNP H : A 22 DNP N : A 21 MET C :(H bumps) USER MOD Set 1.1: A 16 GLN : amide:sc= -0.373 K(o=-2.7,f=-4.2!) USER MOD Set 1.2: A 20 SER OG : rot -70:sc= -2.34 USER MOD Set 2.1: A 1 ARG N :NH3+ 168:sc= 0 (180deg=-0.0726) USER MOD Set 2.2: A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -37:sc= 0.692 USER MOD Single : A 9 LYS NZ :NH3+ 162:sc=-0.00149 (180deg=-0.323) USER MOD Single : A 10 SER OG : rot 180:sc= 0.196 USER MOD Single : A 13 THR OG1 : rot -133:sc= 1.96 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 MET CE :methyl -160:sc= -1.75 (180deg=-3.62!) USER MOD Single : A 22 DNP NG :NH3+ -130:sc= 0.641 (180deg=-0.93) USER MOD Single : A 23 TYR OH : rot 180:sc= 0.712 USER MOD Single : A 26 SER OG : rot 180:sc= -0.266 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 92:sc= 0.837 USER MOD Single : A 34 THR OG1 : rot -160:sc= -1.45 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -1.820 17.325 -2.705 1.00 1.00 N ATOM 2 CA ARG A 1 -1.009 16.424 -1.822 1.00 1.00 C ATOM 3 C ARG A 1 -2.107 15.573 -1.163 1.00 1.00 C ATOM 4 O ARG A 1 -2.299 15.594 0.034 1.00 1.00 O ATOM 5 CB ARG A 1 -0.211 17.280 -0.760 1.00 1.00 C ATOM 6 CG ARG A 1 0.732 16.366 0.077 1.00 1.00 C ATOM 7 CD ARG A 1 1.469 17.171 1.194 1.00 1.00 C ATOM 8 NE ARG A 1 2.304 18.254 0.575 1.00 1.00 N ATOM 9 CZ ARG A 1 2.230 19.477 1.019 1.00 1.00 C ATOM 10 NH1 ARG A 1 1.181 20.166 0.693 1.00 1.00 N ATOM 11 NH2 ARG A 1 3.204 19.922 1.757 1.00 1.00 N ATOM 0 H1 ARG A 1 -1.218 18.094 -3.063 1.00 1.00 H new ATOM 0 H2 ARG A 1 -2.197 16.779 -3.506 1.00 1.00 H new ATOM 0 H3 ARG A 1 -2.608 17.728 -2.159 1.00 1.00 H new ATOM 0 HA ARG A 1 -0.254 15.831 -2.338 1.00 1.00 H new ATOM 0 HB2 ARG A 1 0.373 18.048 -1.267 1.00 1.00 H new ATOM 0 HB3 ARG A 1 -0.909 17.795 -0.100 1.00 1.00 H new ATOM 0 HG2 ARG A 1 0.152 15.561 0.530 1.00 1.00 H new ATOM 0 HG3 ARG A 1 1.466 15.900 -0.581 1.00 1.00 H new ATOM 0 HD2 ARG A 1 0.743 17.607 1.880 1.00 1.00 H new ATOM 0 HD3 ARG A 1 2.100 16.503 1.780 1.00 1.00 H new ATOM 0 HE ARG A 1 2.932 18.032 -0.197 1.00 1.00 H new ATOM 0 HH11 ARG A 1 0.456 19.746 0.111 1.00 1.00 H new ATOM 0 HH12 ARG A 1 1.081 21.128 1.018 1.00 1.00 H new ATOM 0 HH21 ARG A 1 3.997 19.318 1.973 1.00 1.00 H new ATOM 0 HH22 ARG A 1 3.175 20.875 2.119 1.00 1.00 H new ATOM 27 N SER A 2 -2.802 14.841 -1.993 1.00 1.00 N ATOM 28 CA SER A 2 -3.916 13.974 -1.508 1.00 1.00 C ATOM 29 C SER A 2 -3.679 12.527 -1.941 1.00 1.00 C ATOM 30 O SER A 2 -3.889 12.182 -3.086 1.00 1.00 O ATOM 31 CB SER A 2 -5.200 14.551 -2.113 1.00 1.00 C ATOM 32 OG SER A 2 -5.012 15.966 -2.008 1.00 1.00 O ATOM 0 H SER A 2 -2.643 14.807 -3.000 1.00 1.00 H new ATOM 0 HA SER A 2 -3.985 13.962 -0.420 1.00 1.00 H new ATOM 0 HB2 SER A 2 -5.331 14.239 -3.149 1.00 1.00 H new ATOM 0 HB3 SER A 2 -6.084 14.222 -1.567 1.00 1.00 H new ATOM 0 HG SER A 2 -5.793 16.428 -2.377 1.00 1.00 H new ATOM 38 N CYS A 3 -3.243 11.727 -1.008 1.00 1.00 N ATOM 39 CA CYS A 3 -2.962 10.289 -1.267 1.00 1.00 C ATOM 40 C CYS A 3 -3.916 9.412 -0.464 1.00 1.00 C ATOM 41 O CYS A 3 -3.749 9.258 0.729 1.00 1.00 O ATOM 42 CB CYS A 3 -1.502 10.030 -0.880 1.00 1.00 C ATOM 43 SG CYS A 3 -0.263 10.319 -2.171 1.00 1.00 S ATOM 0 H CYS A 3 -3.065 12.021 -0.048 1.00 1.00 H new ATOM 0 HA CYS A 3 -3.114 10.044 -2.318 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -1.258 10.661 -0.025 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -1.415 8.995 -0.548 1.00 1.00 H new ATOM 48 N ILE A 4 -4.895 8.873 -1.134 1.00 1.00 N ATOM 49 CA ILE A 4 -5.875 8.004 -0.452 1.00 1.00 C ATOM 50 C ILE A 4 -5.645 6.613 -1.014 1.00 1.00 C ATOM 51 O ILE A 4 -5.270 6.429 -2.159 1.00 1.00 O ATOM 52 CB ILE A 4 -7.327 8.535 -0.754 1.00 1.00 C ATOM 53 CG1 ILE A 4 -7.728 8.551 -2.278 1.00 1.00 C ATOM 54 CG2 ILE A 4 -7.436 9.973 -0.209 1.00 1.00 C ATOM 55 CD1 ILE A 4 -8.242 7.169 -2.769 1.00 1.00 C ATOM 0 H ILE A 4 -5.054 9.002 -2.133 1.00 1.00 H new ATOM 0 HA ILE A 4 -5.762 7.994 0.632 1.00 1.00 H new ATOM 0 HB ILE A 4 -8.012 7.839 -0.270 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -8.501 9.302 -2.440 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -6.866 8.848 -2.875 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -8.435 10.362 -0.407 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -7.254 9.970 0.866 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -6.696 10.605 -0.700 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -8.505 7.233 -3.825 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -7.460 6.421 -2.634 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -9.122 6.882 -2.193 1.00 1.00 H new ATOM 67 N ASP A 5 -5.874 5.678 -0.157 1.00 1.00 N ATOM 68 CA ASP A 5 -5.727 4.259 -0.481 1.00 1.00 C ATOM 69 C ASP A 5 -6.957 3.885 -1.259 1.00 1.00 C ATOM 70 O ASP A 5 -8.025 4.458 -1.132 1.00 1.00 O ATOM 71 CB ASP A 5 -5.703 3.446 0.771 1.00 1.00 C ATOM 72 CG ASP A 5 -4.618 3.973 1.689 1.00 1.00 C ATOM 73 OD1 ASP A 5 -4.534 5.153 1.964 1.00 1.00 O ATOM 74 OD2 ASP A 5 -3.882 3.122 2.092 1.00 1.00 O ATOM 0 H ASP A 5 -6.172 5.855 0.802 1.00 1.00 H new ATOM 0 HA ASP A 5 -4.805 4.079 -1.034 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -6.672 3.494 1.268 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -5.518 2.398 0.534 1.00 1.00 H new ATOM 79 N THR A 6 -6.735 2.897 -2.052 1.00 1.00 N ATOM 80 CA THR A 6 -7.807 2.378 -2.910 1.00 1.00 C ATOM 81 C THR A 6 -7.585 0.884 -2.976 1.00 1.00 C ATOM 82 O THR A 6 -7.812 0.266 -4.000 1.00 1.00 O ATOM 83 CB THR A 6 -7.633 3.158 -4.227 1.00 1.00 C ATOM 84 OG1 THR A 6 -8.563 2.640 -5.152 1.00 1.00 O ATOM 85 CG2 THR A 6 -6.275 2.935 -4.902 1.00 1.00 C ATOM 0 H THR A 6 -5.839 2.418 -2.144 1.00 1.00 H new ATOM 0 HA THR A 6 -8.838 2.512 -2.583 1.00 1.00 H new ATOM 0 HB THR A 6 -7.750 4.212 -3.977 1.00 1.00 H new ATOM 0 HG1 THR A 6 -8.643 1.671 -5.028 1.00 1.00 H new ATOM 0 HG21 THR A 6 -6.227 3.516 -5.823 1.00 1.00 H new ATOM 0 HG22 THR A 6 -5.478 3.253 -4.230 1.00 1.00 H new ATOM 0 HG23 THR A 6 -6.153 1.877 -5.134 1.00 1.00 H new ATOM 93 N ILE A 7 -7.140 0.372 -1.864 1.00 1.00 N ATOM 94 CA ILE A 7 -6.870 -1.092 -1.775 1.00 1.00 C ATOM 95 C ILE A 7 -7.596 -1.657 -0.539 1.00 1.00 C ATOM 96 O ILE A 7 -7.811 -0.933 0.413 1.00 1.00 O ATOM 97 CB ILE A 7 -5.337 -1.237 -1.688 1.00 1.00 C ATOM 98 CG1 ILE A 7 -4.854 -2.673 -1.970 1.00 1.00 C ATOM 99 CG2 ILE A 7 -4.857 -0.892 -0.280 1.00 1.00 C ATOM 100 CD1 ILE A 7 -5.097 -3.052 -3.437 1.00 1.00 C ATOM 0 H ILE A 7 -6.951 0.902 -1.013 1.00 1.00 H new ATOM 0 HA ILE A 7 -7.238 -1.652 -2.635 1.00 1.00 H new ATOM 0 HB ILE A 7 -4.933 -0.561 -2.442 1.00 1.00 H new ATOM 0 HG12 ILE A 7 -3.792 -2.756 -1.740 1.00 1.00 H new ATOM 0 HG13 ILE A 7 -5.377 -3.372 -1.318 1.00 1.00 H new ATOM 0 HG21 ILE A 7 -3.773 -0.997 -0.229 1.00 1.00 H new ATOM 0 HG22 ILE A 7 -5.133 0.135 -0.043 1.00 1.00 H new ATOM 0 HG23 ILE A 7 -5.321 -1.567 0.438 1.00 1.00 H new ATOM 0 HD11 ILE A 7 -4.748 -4.070 -3.612 1.00 1.00 H new ATOM 0 HD12 ILE A 7 -6.163 -2.991 -3.657 1.00 1.00 H new ATOM 0 HD13 ILE A 7 -4.553 -2.365 -4.085 1.00 1.00 H new ATOM 112 N PRO A 8 -7.963 -2.914 -0.552 1.00 1.00 N ATOM 113 CA PRO A 8 -8.019 -3.780 0.644 1.00 1.00 C ATOM 114 C PRO A 8 -6.683 -3.824 1.371 1.00 1.00 C ATOM 115 O PRO A 8 -5.746 -4.426 0.879 1.00 1.00 O ATOM 116 CB PRO A 8 -8.454 -5.184 0.152 1.00 1.00 C ATOM 117 CG PRO A 8 -7.902 -5.139 -1.285 1.00 1.00 C ATOM 118 CD PRO A 8 -8.396 -3.760 -1.698 1.00 1.00 C ATOM 0 HA PRO A 8 -8.731 -3.389 1.371 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -8.016 -5.988 0.743 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -9.535 -5.320 0.180 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -6.816 -5.223 -1.320 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -8.304 -5.934 -1.914 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -7.950 -3.432 -2.637 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -9.477 -3.739 -1.834 1.00 1.00 H new ATOM 126 N LYS A 9 -6.629 -3.187 2.518 1.00 1.00 N ATOM 127 CA LYS A 9 -5.376 -3.170 3.347 1.00 1.00 C ATOM 128 C LYS A 9 -4.922 -4.614 3.452 1.00 1.00 C ATOM 129 O LYS A 9 -3.765 -4.932 3.601 1.00 1.00 O ATOM 130 CB LYS A 9 -5.681 -2.650 4.754 1.00 1.00 C ATOM 131 CG LYS A 9 -4.399 -2.652 5.622 1.00 1.00 C ATOM 132 CD LYS A 9 -4.193 -3.944 6.436 1.00 1.00 C ATOM 133 CE LYS A 9 -2.678 -4.029 6.800 1.00 1.00 C ATOM 134 NZ LYS A 9 -2.216 -2.753 7.452 1.00 1.00 N ATOM 0 H LYS A 9 -7.410 -2.670 2.922 1.00 1.00 H new ATOM 0 HA LYS A 9 -4.619 -2.527 2.897 1.00 1.00 H new ATOM 0 HB2 LYS A 9 -6.086 -1.640 4.695 1.00 1.00 H new ATOM 0 HB3 LYS A 9 -6.444 -3.273 5.221 1.00 1.00 H new ATOM 0 HG2 LYS A 9 -3.535 -2.501 4.975 1.00 1.00 H new ATOM 0 HG3 LYS A 9 -4.436 -1.805 6.307 1.00 1.00 H new ATOM 0 HD2 LYS A 9 -4.804 -3.931 7.338 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -4.498 -4.815 5.857 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -2.507 -4.870 7.472 1.00 1.00 H new ATOM 0 HE3 LYS A 9 -2.092 -4.216 5.900 1.00 1.00 H new ATOM 0 HZ1 LYS A 9 -1.322 -2.924 7.954 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 -2.071 -2.024 6.724 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 -2.936 -2.428 8.128 1.00 1.00 H new ATOM 148 N SER A 10 -5.917 -5.441 3.385 1.00 1.00 N ATOM 149 CA SER A 10 -5.793 -6.916 3.457 1.00 1.00 C ATOM 150 C SER A 10 -4.645 -7.394 2.534 1.00 1.00 C ATOM 151 O SER A 10 -3.852 -8.258 2.854 1.00 1.00 O ATOM 152 CB SER A 10 -7.167 -7.506 3.021 1.00 1.00 C ATOM 153 OG SER A 10 -8.119 -6.454 3.240 1.00 1.00 O ATOM 0 H SER A 10 -6.881 -5.128 3.275 1.00 1.00 H new ATOM 0 HA SER A 10 -5.548 -7.252 4.465 1.00 1.00 H new ATOM 0 HB2 SER A 10 -7.150 -7.809 1.974 1.00 1.00 H new ATOM 0 HB3 SER A 10 -7.418 -8.391 3.605 1.00 1.00 H new ATOM 0 HG SER A 10 -9.013 -6.762 2.981 1.00 1.00 H new ATOM 159 N ARG A 11 -4.598 -6.774 1.384 1.00 1.00 N ATOM 160 CA ARG A 11 -3.585 -7.086 0.356 1.00 1.00 C ATOM 161 C ARG A 11 -2.274 -6.425 0.698 1.00 1.00 C ATOM 162 O ARG A 11 -1.221 -6.851 0.275 1.00 1.00 O ATOM 163 CB ARG A 11 -4.091 -6.556 -0.976 1.00 1.00 C ATOM 164 CG ARG A 11 -3.391 -7.332 -2.089 1.00 1.00 C ATOM 165 CD ARG A 11 -3.882 -8.791 -2.069 1.00 1.00 C ATOM 166 NE ARG A 11 -2.917 -9.585 -2.888 1.00 1.00 N ATOM 167 CZ ARG A 11 -3.329 -10.192 -3.958 1.00 1.00 C ATOM 168 NH1 ARG A 11 -3.925 -11.336 -3.822 1.00 1.00 N ATOM 169 NH2 ARG A 11 -3.126 -9.619 -5.105 1.00 1.00 N ATOM 0 H ARG A 11 -5.250 -6.037 1.114 1.00 1.00 H new ATOM 0 HA ARG A 11 -3.424 -8.163 0.305 1.00 1.00 H new ATOM 0 HB2 ARG A 11 -5.172 -6.677 -1.049 1.00 1.00 H new ATOM 0 HB3 ARG A 11 -3.883 -5.490 -1.066 1.00 1.00 H new ATOM 0 HG2 ARG A 11 -3.603 -6.877 -3.056 1.00 1.00 H new ATOM 0 HG3 ARG A 11 -2.310 -7.297 -1.950 1.00 1.00 H new ATOM 0 HD2 ARG A 11 -3.925 -9.170 -1.048 1.00 1.00 H new ATOM 0 HD3 ARG A 11 -4.889 -8.865 -2.479 1.00 1.00 H new ATOM 0 HE ARG A 11 -1.939 -9.650 -2.607 1.00 1.00 H new ATOM 0 HH11 ARG A 11 -4.059 -11.734 -2.892 1.00 1.00 H new ATOM 0 HH12 ARG A 11 -4.260 -11.837 -4.645 1.00 1.00 H new ATOM 0 HH21 ARG A 11 -2.654 -8.716 -5.147 1.00 1.00 H new ATOM 0 HH22 ARG A 11 -3.439 -10.072 -5.964 1.00 1.00 H new ATOM 183 N CYS A 12 -2.408 -5.399 1.475 1.00 1.00 N ATOM 184 CA CYS A 12 -1.257 -4.596 1.939 1.00 1.00 C ATOM 185 C CYS A 12 -0.930 -5.133 3.322 1.00 1.00 C ATOM 186 O CYS A 12 -0.602 -4.410 4.244 1.00 1.00 O ATOM 187 CB CYS A 12 -1.759 -3.201 1.947 1.00 1.00 C ATOM 188 SG CYS A 12 -2.642 -2.776 0.434 1.00 1.00 S ATOM 0 H CYS A 12 -3.309 -5.070 1.822 1.00 1.00 H new ATOM 0 HA CYS A 12 -0.351 -4.640 1.335 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -2.421 -3.062 2.802 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -0.920 -2.517 2.079 1.00 1.00 H new ATOM 193 N THR A 13 -1.035 -6.434 3.399 1.00 1.00 N ATOM 194 CA THR A 13 -0.750 -7.125 4.675 1.00 1.00 C ATOM 195 C THR A 13 0.737 -6.925 4.816 1.00 1.00 C ATOM 196 O THR A 13 1.425 -6.805 3.832 1.00 1.00 O ATOM 197 CB THR A 13 -1.160 -8.622 4.555 1.00 1.00 C ATOM 198 OG1 THR A 13 -0.485 -9.236 5.645 1.00 1.00 O ATOM 199 CG2 THR A 13 -0.662 -9.293 3.268 1.00 1.00 C ATOM 0 H THR A 13 -1.307 -7.043 2.627 1.00 1.00 H new ATOM 0 HA THR A 13 -1.294 -6.754 5.543 1.00 1.00 H new ATOM 0 HB THR A 13 -2.246 -8.716 4.550 1.00 1.00 H new ATOM 0 HG1 THR A 13 -0.038 -10.051 5.336 1.00 1.00 H new ATOM 0 HG21 THR A 13 -0.984 -10.334 3.252 1.00 1.00 H new ATOM 0 HG22 THR A 13 -1.074 -8.772 2.403 1.00 1.00 H new ATOM 0 HG23 THR A 13 0.427 -9.250 3.233 1.00 1.00 H new ATOM 207 N ALA A 14 1.190 -6.898 6.022 1.00 1.00 N ATOM 208 CA ALA A 14 2.630 -6.701 6.370 1.00 1.00 C ATOM 209 C ALA A 14 3.544 -7.387 5.361 1.00 1.00 C ATOM 210 O ALA A 14 4.594 -6.911 4.982 1.00 1.00 O ATOM 211 CB ALA A 14 2.845 -7.262 7.779 1.00 1.00 C ATOM 0 H ALA A 14 0.590 -7.011 6.839 1.00 1.00 H new ATOM 0 HA ALA A 14 2.880 -5.640 6.342 1.00 1.00 H new ATOM 0 HB1 ALA A 14 3.889 -7.134 8.066 1.00 1.00 H new ATOM 0 HB2 ALA A 14 2.207 -6.729 8.484 1.00 1.00 H new ATOM 0 HB3 ALA A 14 2.592 -8.322 7.791 1.00 1.00 H new ATOM 217 N PHE A 15 3.035 -8.518 4.975 1.00 1.00 N ATOM 218 CA PHE A 15 3.706 -9.424 4.000 1.00 1.00 C ATOM 219 C PHE A 15 3.966 -8.705 2.667 1.00 1.00 C ATOM 220 O PHE A 15 5.055 -8.719 2.117 1.00 1.00 O ATOM 221 CB PHE A 15 2.802 -10.668 3.720 1.00 1.00 C ATOM 222 CG PHE A 15 1.958 -11.147 4.929 1.00 1.00 C ATOM 223 CD1 PHE A 15 2.271 -10.859 6.252 1.00 1.00 C ATOM 224 CD2 PHE A 15 0.821 -11.900 4.675 1.00 1.00 C ATOM 225 CE1 PHE A 15 1.467 -11.309 7.281 1.00 1.00 C ATOM 226 CE2 PHE A 15 0.019 -12.350 5.703 1.00 1.00 C ATOM 227 CZ PHE A 15 0.341 -12.052 7.004 1.00 1.00 C ATOM 0 H PHE A 15 2.138 -8.870 5.311 1.00 1.00 H new ATOM 0 HA PHE A 15 4.657 -9.734 4.434 1.00 1.00 H new ATOM 0 HB2 PHE A 15 2.128 -10.431 2.896 1.00 1.00 H new ATOM 0 HB3 PHE A 15 3.435 -11.491 3.388 1.00 1.00 H new ATOM 0 HD1 PHE A 15 3.152 -10.277 6.478 1.00 1.00 H new ATOM 0 HD2 PHE A 15 0.559 -12.138 3.655 1.00 1.00 H new ATOM 0 HE1 PHE A 15 1.722 -11.078 8.305 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -0.861 -12.936 5.485 1.00 1.00 H new ATOM 0 HZ PHE A 15 -0.288 -12.400 7.810 1.00 1.00 H new ATOM 237 N GLN A 16 2.928 -8.057 2.213 1.00 1.00 N ATOM 238 CA GLN A 16 2.994 -7.312 0.902 1.00 1.00 C ATOM 239 C GLN A 16 3.388 -5.861 1.131 1.00 1.00 C ATOM 240 O GLN A 16 3.952 -5.194 0.284 1.00 1.00 O ATOM 241 CB GLN A 16 1.599 -7.433 0.243 1.00 1.00 C ATOM 242 CG GLN A 16 1.176 -8.909 0.286 1.00 1.00 C ATOM 243 CD GLN A 16 0.805 -9.502 -1.069 1.00 1.00 C ATOM 244 OE1 GLN A 16 -0.328 -9.530 -1.519 1.00 1.00 O ATOM 245 NE2 GLN A 16 1.751 -10.003 -1.783 1.00 1.00 N ATOM 0 H GLN A 16 2.028 -8.006 2.689 1.00 1.00 H new ATOM 0 HA GLN A 16 3.754 -7.735 0.245 1.00 1.00 H new ATOM 0 HB2 GLN A 16 0.874 -6.814 0.771 1.00 1.00 H new ATOM 0 HB3 GLN A 16 1.632 -7.077 -0.787 1.00 1.00 H new ATOM 0 HG2 GLN A 16 1.990 -9.494 0.714 1.00 1.00 H new ATOM 0 HG3 GLN A 16 0.324 -9.010 0.958 1.00 1.00 H new ATOM 0 HE21 GLN A 16 2.710 -9.996 -1.436 1.00 1.00 H new ATOM 0 HE22 GLN A 16 1.542 -10.407 -2.696 1.00 1.00 H new ATOM 254 N CYS A 17 3.067 -5.429 2.311 1.00 1.00 N ATOM 255 CA CYS A 17 3.358 -4.032 2.762 1.00 1.00 C ATOM 256 C CYS A 17 4.892 -3.856 2.765 1.00 1.00 C ATOM 257 O CYS A 17 5.421 -2.770 2.910 1.00 1.00 O ATOM 258 CB CYS A 17 2.756 -3.830 4.170 1.00 1.00 C ATOM 259 SG CYS A 17 1.889 -2.290 4.569 1.00 1.00 S ATOM 0 H CYS A 17 2.598 -6.002 3.012 1.00 1.00 H new ATOM 0 HA CYS A 17 2.916 -3.287 2.100 1.00 1.00 H new ATOM 0 HB2 CYS A 17 2.059 -4.650 4.346 1.00 1.00 H new ATOM 0 HB3 CYS A 17 3.568 -3.941 4.889 1.00 1.00 H new ATOM 264 N LYS A 18 5.559 -4.966 2.626 1.00 1.00 N ATOM 265 CA LYS A 18 7.035 -4.988 2.580 1.00 1.00 C ATOM 266 C LYS A 18 7.452 -5.626 1.240 1.00 1.00 C ATOM 267 O LYS A 18 8.319 -5.092 0.573 1.00 1.00 O ATOM 268 CB LYS A 18 7.576 -5.804 3.776 1.00 1.00 C ATOM 269 CG LYS A 18 8.236 -4.794 4.749 1.00 1.00 C ATOM 270 CD LYS A 18 8.899 -5.536 5.921 1.00 1.00 C ATOM 271 CE LYS A 18 9.716 -4.515 6.742 1.00 1.00 C ATOM 272 NZ LYS A 18 10.390 -5.213 7.870 1.00 1.00 N ATOM 0 H LYS A 18 5.123 -5.884 2.540 1.00 1.00 H new ATOM 0 HA LYS A 18 7.447 -3.981 2.650 1.00 1.00 H new ATOM 0 HB2 LYS A 18 6.769 -6.346 4.270 1.00 1.00 H new ATOM 0 HB3 LYS A 18 8.300 -6.547 3.441 1.00 1.00 H new ATOM 0 HG2 LYS A 18 8.980 -4.201 4.218 1.00 1.00 H new ATOM 0 HG3 LYS A 18 7.486 -4.100 5.127 1.00 1.00 H new ATOM 0 HD2 LYS A 18 8.143 -6.009 6.548 1.00 1.00 H new ATOM 0 HD3 LYS A 18 9.547 -6.330 5.550 1.00 1.00 H new ATOM 0 HE2 LYS A 18 10.456 -4.030 6.106 1.00 1.00 H new ATOM 0 HE3 LYS A 18 9.061 -3.732 7.124 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 10.941 -4.526 8.424 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 9.675 -5.656 8.481 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 11.026 -5.945 7.495 1.00 1.00 H new ATOM 286 N HIS A 19 6.839 -6.728 0.862 1.00 1.00 N ATOM 287 CA HIS A 19 7.226 -7.383 -0.436 1.00 1.00 C ATOM 288 C HIS A 19 6.208 -7.272 -1.594 1.00 1.00 C ATOM 289 O HIS A 19 6.072 -8.185 -2.387 1.00 1.00 O ATOM 290 CB HIS A 19 7.513 -8.867 -0.119 1.00 1.00 C ATOM 291 CG HIS A 19 8.619 -8.931 0.924 1.00 1.00 C ATOM 292 ND1 HIS A 19 9.859 -8.718 0.606 1.00 1.00 N ATOM 293 CD2 HIS A 19 8.501 -9.193 2.266 1.00 1.00 C ATOM 294 CE1 HIS A 19 10.444 -8.860 1.761 1.00 1.00 C ATOM 295 NE2 HIS A 19 9.692 -9.145 2.798 1.00 1.00 N ATOM 0 H HIS A 19 6.099 -7.196 1.386 1.00 1.00 H new ATOM 0 HA HIS A 19 8.094 -6.843 -0.815 1.00 1.00 H new ATOM 0 HB2 HIS A 19 6.613 -9.356 0.253 1.00 1.00 H new ATOM 0 HB3 HIS A 19 7.813 -9.397 -1.023 1.00 1.00 H new ATOM 0 HD2 HIS A 19 7.581 -9.403 2.791 1.00 1.00 H new ATOM 0 HE1 HIS A 19 11.513 -8.747 1.862 1.00 1.00 H new ATOM 0 HE2 HIS A 19 9.967 -9.291 3.769 1.00 1.00 H new ATOM 303 N SER A 20 5.491 -6.187 -1.692 1.00 1.00 N ATOM 304 CA SER A 20 4.502 -6.038 -2.816 1.00 1.00 C ATOM 305 C SER A 20 4.378 -4.604 -3.311 1.00 1.00 C ATOM 306 O SER A 20 3.350 -3.964 -3.160 1.00 1.00 O ATOM 307 CB SER A 20 3.155 -6.507 -2.366 1.00 1.00 C ATOM 308 OG SER A 20 3.355 -7.874 -2.012 1.00 1.00 O ATOM 0 H SER A 20 5.541 -5.396 -1.050 1.00 1.00 H new ATOM 0 HA SER A 20 4.873 -6.644 -3.643 1.00 1.00 H new ATOM 0 HB2 SER A 20 2.795 -5.925 -1.517 1.00 1.00 H new ATOM 0 HB3 SER A 20 2.414 -6.406 -3.159 1.00 1.00 H new ATOM 0 HG SER A 20 3.516 -8.401 -2.822 1.00 1.00 H new ATOM 314 N MET A 21 5.439 -4.129 -3.900 1.00 1.00 N ATOM 315 CA MET A 21 5.436 -2.736 -4.431 1.00 1.00 C ATOM 316 C MET A 21 4.486 -2.714 -5.639 1.00 1.00 C ATOM 317 O MET A 21 4.826 -2.832 -6.799 1.00 1.00 O ATOM 318 CB MET A 21 6.868 -2.351 -4.853 1.00 1.00 C ATOM 319 CG MET A 21 7.732 -2.136 -3.595 1.00 1.00 C ATOM 320 SD MET A 21 7.129 -0.920 -2.394 1.00 1.00 S ATOM 321 CE MET A 21 6.626 0.379 -3.550 1.00 1.00 C ATOM 0 H MET A 21 6.309 -4.644 -4.037 1.00 1.00 H new ATOM 0 HA MET A 21 5.102 -2.020 -3.680 1.00 1.00 H new ATOM 0 HB2 MET A 21 7.299 -3.136 -5.474 1.00 1.00 H new ATOM 0 HB3 MET A 21 6.850 -1.442 -5.455 1.00 1.00 H new ATOM 0 HG2 MET A 21 7.837 -3.094 -3.086 1.00 1.00 H new ATOM 0 HG3 MET A 21 8.729 -1.834 -3.914 1.00 1.00 H new ATOM 0 HE1 MET A 21 6.562 1.331 -3.023 1.00 1.00 H new ATOM 0 HE2 MET A 21 7.360 0.457 -4.352 1.00 1.00 H new ATOM 0 HE3 MET A 21 5.652 0.133 -3.973 1.00 1.00 H new HETATM 331 N DNP A 22 3.257 -2.604 -5.284 1.00 1.00 N HETATM 332 CA DNP A 22 2.116 -2.542 -6.227 1.00 1.00 C HETATM 333 CB DNP A 22 1.673 -3.969 -6.637 1.00 1.00 C HETATM 334 NG DNP A 22 2.819 -4.712 -7.267 1.00 1.00 N HETATM 335 C DNP A 22 1.107 -1.875 -5.309 1.00 1.00 C HETATM 336 O DNP A 22 0.644 -0.782 -5.556 1.00 1.00 O HETATM 0 HG3 DNP A 22 2.515 -5.122 -8.150 1.00 1.00 H new HETATM 0 HG2 DNP A 22 3.590 -4.066 -7.440 1.00 1.00 H new HETATM 0 HG1 DNP A 22 3.131 -5.453 -6.639 1.00 1.00 H new HETATM 0 HB3 DNP A 22 1.317 -4.512 -5.762 1.00 1.00 H new HETATM 0 HB2 DNP A 22 0.840 -3.911 -7.337 1.00 1.00 H new HETATM 0 HA DNP A 22 2.291 -2.034 -7.175 1.00 1.00 H new ATOM 344 N TYR A 23 0.817 -2.564 -4.229 1.00 1.00 N ATOM 345 CA TYR A 23 -0.165 -1.995 -3.269 1.00 1.00 C ATOM 346 C TYR A 23 0.674 -0.950 -2.510 1.00 1.00 C ATOM 347 O TYR A 23 0.325 0.209 -2.406 1.00 1.00 O ATOM 348 CB TYR A 23 -0.699 -3.173 -2.352 1.00 1.00 C ATOM 349 CG TYR A 23 -0.779 -4.494 -3.149 1.00 1.00 C ATOM 350 CD1 TYR A 23 -1.314 -4.527 -4.421 1.00 1.00 C ATOM 351 CD2 TYR A 23 -0.318 -5.675 -2.603 1.00 1.00 C ATOM 352 CE1 TYR A 23 -1.392 -5.701 -5.136 1.00 1.00 C ATOM 353 CE2 TYR A 23 -0.396 -6.848 -3.319 1.00 1.00 C ATOM 354 CZ TYR A 23 -0.931 -6.870 -4.587 1.00 1.00 C ATOM 355 OH TYR A 23 -1.017 -8.046 -5.298 1.00 1.00 O ATOM 0 H TYR A 23 1.210 -3.472 -3.980 1.00 1.00 H new ATOM 0 HA TYR A 23 -1.053 -1.537 -3.704 1.00 1.00 H new ATOM 0 HB2 TYR A 23 -0.039 -3.300 -1.494 1.00 1.00 H new ATOM 0 HB3 TYR A 23 -1.684 -2.918 -1.961 1.00 1.00 H new ATOM 0 HD1 TYR A 23 -1.679 -3.613 -4.865 1.00 1.00 H new ATOM 0 HD2 TYR A 23 0.106 -5.679 -1.610 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -1.816 -5.701 -6.129 1.00 1.00 H new ATOM 0 HE2 TYR A 23 -0.032 -7.765 -2.879 1.00 1.00 H new ATOM 0 HH TYR A 23 -0.645 -8.779 -4.764 1.00 1.00 H new ATOM 365 N ARG A 24 1.800 -1.426 -2.041 1.00 1.00 N ATOM 366 CA ARG A 24 2.850 -0.671 -1.254 1.00 1.00 C ATOM 367 C ARG A 24 3.543 0.418 -2.098 1.00 1.00 C ATOM 368 O ARG A 24 4.601 0.913 -1.757 1.00 1.00 O ATOM 369 CB ARG A 24 3.874 -1.707 -0.823 1.00 1.00 C ATOM 370 CG ARG A 24 4.169 -1.687 0.609 1.00 1.00 C ATOM 371 CD ARG A 24 4.768 -0.397 1.148 1.00 1.00 C ATOM 372 NE ARG A 24 5.933 -0.036 0.310 1.00 1.00 N ATOM 373 CZ ARG A 24 7.114 -0.065 0.833 1.00 1.00 C ATOM 374 NH1 ARG A 24 7.407 0.899 1.652 1.00 1.00 N ATOM 375 NH2 ARG A 24 7.895 -1.051 0.501 1.00 1.00 N ATOM 0 H ARG A 24 2.061 -2.401 -2.184 1.00 1.00 H new ATOM 0 HA ARG A 24 2.387 -0.160 -0.410 1.00 1.00 H new ATOM 0 HB2 ARG A 24 3.511 -2.698 -1.096 1.00 1.00 H new ATOM 0 HB3 ARG A 24 4.798 -1.543 -1.377 1.00 1.00 H new ATOM 0 HG2 ARG A 24 3.247 -1.891 1.153 1.00 1.00 H new ATOM 0 HG3 ARG A 24 4.856 -2.504 0.830 1.00 1.00 H new ATOM 0 HD2 ARG A 24 4.026 0.402 1.130 1.00 1.00 H new ATOM 0 HD3 ARG A 24 5.073 -0.526 2.186 1.00 1.00 H new ATOM 0 HE ARG A 24 5.806 0.232 -0.666 1.00 1.00 H new ATOM 0 HH11 ARG A 24 6.719 1.626 1.851 1.00 1.00 H new ATOM 0 HH12 ARG A 24 8.325 0.930 2.096 1.00 1.00 H new ATOM 0 HH21 ARG A 24 7.567 -1.764 -0.150 1.00 1.00 H new ATOM 0 HH22 ARG A 24 8.835 -1.111 0.892 1.00 1.00 H new ATOM 389 N LEU A 25 2.910 0.747 -3.175 1.00 1.00 N ATOM 390 CA LEU A 25 3.399 1.758 -4.136 1.00 1.00 C ATOM 391 C LEU A 25 2.516 2.993 -4.109 1.00 1.00 C ATOM 392 O LEU A 25 2.914 4.079 -3.730 1.00 1.00 O ATOM 393 CB LEU A 25 3.372 1.059 -5.478 1.00 1.00 C ATOM 394 CG LEU A 25 4.005 1.903 -6.610 1.00 1.00 C ATOM 395 CD1 LEU A 25 5.527 2.030 -6.423 1.00 1.00 C ATOM 396 CD2 LEU A 25 3.720 1.213 -7.954 1.00 1.00 C ATOM 0 H LEU A 25 2.019 0.330 -3.443 1.00 1.00 H new ATOM 0 HA LEU A 25 4.401 2.116 -3.900 1.00 1.00 H new ATOM 0 HB2 LEU A 25 3.903 0.110 -5.399 1.00 1.00 H new ATOM 0 HB3 LEU A 25 2.340 0.825 -5.740 1.00 1.00 H new ATOM 0 HG LEU A 25 3.572 2.903 -6.587 1.00 1.00 H new ATOM 0 HD11 LEU A 25 5.944 2.628 -7.233 1.00 1.00 H new ATOM 0 HD12 LEU A 25 5.737 2.514 -5.469 1.00 1.00 H new ATOM 0 HD13 LEU A 25 5.979 1.038 -6.434 1.00 1.00 H new ATOM 0 HD21 LEU A 25 4.160 1.796 -8.763 1.00 1.00 H new ATOM 0 HD22 LEU A 25 4.155 0.213 -7.949 1.00 1.00 H new ATOM 0 HD23 LEU A 25 2.643 1.140 -8.104 1.00 1.00 H new ATOM 408 N SER A 26 1.315 2.784 -4.546 1.00 1.00 N ATOM 409 CA SER A 26 0.341 3.897 -4.582 1.00 1.00 C ATOM 410 C SER A 26 -1.057 3.370 -4.361 1.00 1.00 C ATOM 411 O SER A 26 -1.994 4.056 -4.716 1.00 1.00 O ATOM 412 CB SER A 26 0.449 4.592 -5.954 1.00 1.00 C ATOM 413 OG SER A 26 1.803 5.032 -6.050 1.00 1.00 O ATOM 0 H SER A 26 0.964 1.887 -4.881 1.00 1.00 H new ATOM 0 HA SER A 26 0.558 4.613 -3.790 1.00 1.00 H new ATOM 0 HB2 SER A 26 0.201 3.905 -6.763 1.00 1.00 H new ATOM 0 HB3 SER A 26 -0.243 5.431 -6.025 1.00 1.00 H new ATOM 0 HG SER A 26 1.940 5.485 -6.908 1.00 1.00 H new ATOM 419 N PHE A 27 -1.193 2.189 -3.800 1.00 1.00 N ATOM 420 CA PHE A 27 -2.614 1.710 -3.597 1.00 1.00 C ATOM 421 C PHE A 27 -2.966 1.759 -2.111 1.00 1.00 C ATOM 422 O PHE A 27 -4.071 2.125 -1.769 1.00 1.00 O ATOM 423 CB PHE A 27 -2.852 0.251 -4.040 1.00 1.00 C ATOM 424 CG PHE A 27 -2.389 -0.116 -5.469 1.00 1.00 C ATOM 425 CD1 PHE A 27 -1.797 0.771 -6.350 1.00 1.00 C ATOM 426 CD2 PHE A 27 -2.568 -1.421 -5.887 1.00 1.00 C ATOM 427 CE1 PHE A 27 -1.398 0.357 -7.599 1.00 1.00 C ATOM 428 CE2 PHE A 27 -2.173 -1.839 -7.130 1.00 1.00 C ATOM 429 CZ PHE A 27 -1.586 -0.946 -7.988 1.00 1.00 C ATOM 0 H PHE A 27 -0.445 1.569 -3.491 1.00 1.00 H new ATOM 0 HA PHE A 27 -3.228 2.371 -4.208 1.00 1.00 H new ATOM 0 HB2 PHE A 27 -2.343 -0.407 -3.336 1.00 1.00 H new ATOM 0 HB3 PHE A 27 -3.918 0.039 -3.961 1.00 1.00 H new ATOM 0 HD1 PHE A 27 -1.647 1.799 -6.054 1.00 1.00 H new ATOM 0 HD2 PHE A 27 -3.031 -2.129 -5.216 1.00 1.00 H new ATOM 0 HE1 PHE A 27 -0.935 1.059 -8.276 1.00 1.00 H new ATOM 0 HE2 PHE A 27 -2.323 -2.865 -7.432 1.00 1.00 H new ATOM 0 HZ PHE A 27 -1.271 -1.267 -8.970 1.00 1.00 H new ATOM 439 N CYS A 28 -2.023 1.396 -1.277 1.00 1.00 N ATOM 440 CA CYS A 28 -2.266 1.408 0.203 1.00 1.00 C ATOM 441 C CYS A 28 -1.450 2.599 0.715 1.00 1.00 C ATOM 442 O CYS A 28 -0.807 2.558 1.749 1.00 1.00 O ATOM 443 CB CYS A 28 -1.722 0.118 0.829 1.00 1.00 C ATOM 444 SG CYS A 28 -1.432 -1.310 -0.248 1.00 1.00 S ATOM 0 H CYS A 28 -1.091 1.090 -1.557 1.00 1.00 H new ATOM 0 HA CYS A 28 -3.325 1.480 0.450 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -0.779 0.360 1.320 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -2.418 -0.191 1.609 1.00 1.00 H new ATOM 449 N ARG A 29 -1.528 3.630 -0.072 1.00 1.00 N ATOM 450 CA ARG A 29 -0.828 4.911 0.191 1.00 1.00 C ATOM 451 C ARG A 29 -0.607 5.210 1.668 1.00 1.00 C ATOM 452 O ARG A 29 0.516 5.333 2.125 1.00 1.00 O ATOM 453 CB ARG A 29 -1.678 5.959 -0.494 1.00 1.00 C ATOM 454 CG ARG A 29 -1.349 5.861 -2.032 1.00 1.00 C ATOM 455 CD ARG A 29 -2.252 6.718 -2.947 1.00 1.00 C ATOM 456 NE ARG A 29 -1.584 8.030 -3.215 1.00 1.00 N ATOM 457 CZ ARG A 29 -1.326 8.445 -4.425 1.00 1.00 C ATOM 458 NH1 ARG A 29 -2.268 8.409 -5.326 1.00 1.00 N ATOM 459 NH2 ARG A 29 -0.119 8.874 -4.655 1.00 1.00 N ATOM 0 H ARG A 29 -2.078 3.634 -0.931 1.00 1.00 H new ATOM 0 HA ARG A 29 0.190 4.882 -0.198 1.00 1.00 H new ATOM 0 HB2 ARG A 29 -2.738 5.780 -0.311 1.00 1.00 H new ATOM 0 HB3 ARG A 29 -1.452 6.954 -0.111 1.00 1.00 H new ATOM 0 HG2 ARG A 29 -0.312 6.160 -2.187 1.00 1.00 H new ATOM 0 HG3 ARG A 29 -1.430 4.819 -2.340 1.00 1.00 H new ATOM 0 HD2 ARG A 29 -2.440 6.195 -3.885 1.00 1.00 H new ATOM 0 HD3 ARG A 29 -3.220 6.880 -2.473 1.00 1.00 H new ATOM 0 HE ARG A 29 -1.322 8.620 -2.425 1.00 1.00 H new ATOM 0 HH11 ARG A 29 -3.194 8.059 -5.082 1.00 1.00 H new ATOM 0 HH12 ARG A 29 -2.078 8.731 -6.275 1.00 1.00 H new ATOM 0 HH21 ARG A 29 0.573 8.875 -3.906 1.00 1.00 H new ATOM 0 HH22 ARG A 29 0.135 9.209 -5.584 1.00 1.00 H new ATOM 473 N LYS A 30 -1.696 5.288 2.381 1.00 1.00 N ATOM 474 CA LYS A 30 -1.551 5.589 3.843 1.00 1.00 C ATOM 475 C LYS A 30 -1.521 4.318 4.675 1.00 1.00 C ATOM 476 O LYS A 30 -0.997 4.272 5.772 1.00 1.00 O ATOM 477 CB LYS A 30 -2.718 6.458 4.297 1.00 1.00 C ATOM 478 CG LYS A 30 -2.731 7.742 3.436 1.00 1.00 C ATOM 479 CD LYS A 30 -3.523 8.812 4.194 1.00 1.00 C ATOM 480 CE LYS A 30 -3.362 10.165 3.479 1.00 1.00 C ATOM 481 NZ LYS A 30 -3.774 11.228 4.434 1.00 1.00 N ATOM 0 H LYS A 30 -2.648 5.163 2.037 1.00 1.00 H new ATOM 0 HA LYS A 30 -0.606 6.113 3.988 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -3.659 5.918 4.188 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -2.616 6.710 5.353 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -1.714 8.084 3.246 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -3.187 7.546 2.466 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -4.576 8.536 4.242 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -3.166 8.886 5.221 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -2.329 10.312 3.165 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -3.977 10.199 2.579 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -3.677 12.159 3.980 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -4.765 11.080 4.712 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -3.168 11.190 5.279 1.00 1.00 H new ATOM 495 N THR A 31 -2.100 3.310 4.113 1.00 1.00 N ATOM 496 CA THR A 31 -2.185 1.975 4.750 1.00 1.00 C ATOM 497 C THR A 31 -0.821 1.320 4.890 1.00 1.00 C ATOM 498 O THR A 31 -0.663 0.488 5.768 1.00 1.00 O ATOM 499 CB THR A 31 -3.099 1.110 3.895 1.00 1.00 C ATOM 500 OG1 THR A 31 -4.416 1.548 4.192 1.00 1.00 O ATOM 501 CG2 THR A 31 -3.097 -0.320 4.287 1.00 1.00 C ATOM 0 H THR A 31 -2.540 3.357 3.194 1.00 1.00 H new ATOM 0 HA THR A 31 -2.582 2.086 5.759 1.00 1.00 H new ATOM 0 HB THR A 31 -2.773 1.197 2.859 1.00 1.00 H new ATOM 0 HG1 THR A 31 -4.678 2.249 3.560 1.00 1.00 H new ATOM 0 HG21 THR A 31 -3.770 -0.877 3.635 1.00 1.00 H new ATOM 0 HG22 THR A 31 -2.088 -0.721 4.194 1.00 1.00 H new ATOM 0 HG23 THR A 31 -3.431 -0.415 5.320 1.00 1.00 H new ATOM 509 N CYS A 32 0.119 1.679 4.052 1.00 1.00 N ATOM 510 CA CYS A 32 1.457 1.014 4.210 1.00 1.00 C ATOM 511 C CYS A 32 2.482 2.042 4.566 1.00 1.00 C ATOM 512 O CYS A 32 3.366 1.767 5.353 1.00 1.00 O ATOM 513 CB CYS A 32 1.857 0.274 2.910 1.00 1.00 C ATOM 514 SG CYS A 32 1.224 -1.428 2.859 1.00 1.00 S ATOM 0 H CYS A 32 0.033 2.365 3.302 1.00 1.00 H new ATOM 0 HA CYS A 32 1.396 0.276 5.010 1.00 1.00 H new ATOM 0 HB2 CYS A 32 1.478 0.826 2.050 1.00 1.00 H new ATOM 0 HB3 CYS A 32 2.943 0.257 2.824 1.00 1.00 H new ATOM 519 N GLY A 33 2.360 3.195 3.977 1.00 1.00 N ATOM 520 CA GLY A 33 3.348 4.262 4.307 1.00 1.00 C ATOM 521 C GLY A 33 4.090 4.779 3.108 1.00 1.00 C ATOM 522 O GLY A 33 5.302 4.708 3.052 1.00 1.00 O ATOM 0 H GLY A 33 1.640 3.445 3.299 1.00 1.00 H new ATOM 0 HA2 GLY A 33 2.829 5.091 4.789 1.00 1.00 H new ATOM 0 HA3 GLY A 33 4.066 3.872 5.029 1.00 1.00 H new ATOM 526 N THR A 34 3.336 5.271 2.171 1.00 1.00 N ATOM 527 CA THR A 34 3.993 5.818 0.952 1.00 1.00 C ATOM 528 C THR A 34 3.795 7.334 0.992 1.00 1.00 C ATOM 529 O THR A 34 4.751 8.045 1.238 1.00 1.00 O ATOM 530 CB THR A 34 3.351 5.163 -0.315 1.00 1.00 C ATOM 531 OG1 THR A 34 2.261 4.363 0.118 1.00 1.00 O ATOM 532 CG2 THR A 34 4.263 4.060 -0.847 1.00 1.00 C ATOM 0 H THR A 34 2.317 5.320 2.191 1.00 1.00 H new ATOM 0 HA THR A 34 5.059 5.595 0.914 1.00 1.00 H new ATOM 0 HB THR A 34 3.130 5.963 -1.022 1.00 1.00 H new ATOM 0 HG1 THR A 34 2.041 3.707 -0.576 1.00 1.00 H new ATOM 0 HG21 THR A 34 3.810 3.608 -1.729 1.00 1.00 H new ATOM 0 HG22 THR A 34 5.231 4.485 -1.113 1.00 1.00 H new ATOM 0 HG23 THR A 34 4.400 3.299 -0.079 1.00 1.00 H new ATOM 540 N CYS A 35 2.593 7.798 0.759 1.00 1.00 N ATOM 541 CA CYS A 35 2.282 9.233 0.779 1.00 1.00 C ATOM 542 C CYS A 35 0.911 9.444 1.473 1.00 1.00 C ATOM 543 O CYS A 35 0.251 8.437 1.686 1.00 1.00 O ATOM 544 CB CYS A 35 2.265 9.678 -0.656 1.00 1.00 C ATOM 545 SG CYS A 35 1.157 8.904 -1.867 1.00 1.00 S ATOM 546 OXT CYS A 35 0.585 10.590 1.748 1.00 1.00 O ATOM 0 H CYS A 35 1.792 7.203 0.548 1.00 1.00 H new ATOM 0 HA CYS A 35 3.014 9.817 1.337 1.00 1.00 H new ATOM 0 HB2 CYS A 35 2.041 10.745 -0.656 1.00 1.00 H new ATOM 0 HB3 CYS A 35 3.280 9.566 -1.036 1.00 1.00 H new TER 551 CYS A 35