USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 305 hydrogens (34 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 21 NLE HN2 : A 21 NLE N : A 20 SER C :(H bumps) USER MOD NoAdj-H: A 21 NLE H : A 21 NLE N : A 20 SER C :(H bumps) USER MOD Set 1.1: A 30 LYS NZ :NH3+ -111:sc= 0.998 (180deg=-0.258) USER MOD Set 1.2: A 31 THR OG1 : rot 141:sc= 0.675! USER MOD Set 2.1: A 16 GLN : amide:sc= -1.81 X(o=-1.5,f=-1.6!) USER MOD Set 2.2: A 23 TYR OH : rot 84:sc= 0.31 USER MOD Single : A 0 PFX N :NH3+ 160:sc= -0.0155 (180deg=-0.199) USER MOD Single : A 2 SER OG : rot -74:sc= 1.07 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -151:sc= -0.0316 (180deg=-0.383) USER MOD Single : A 10 SER OG : rot -45:sc= 0.29 USER MOD Single : A 13 THR OG1 : rot -140:sc= 0.292 USER MOD Single : A 18 LYS NZ :NH3+ -142:sc= -0.211 (180deg=-1.33!) USER MOD Single : A 19 HIS : no HE2:sc= -4.3! C(o=-4.3!,f=-12!) USER MOD Single : A 20 SER OG : rot -16:sc= -2.06 USER MOD Single : A 22 LYS NZ :NH3+ -150:sc= -0.374 (180deg=-2.04!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 130:sc=-0.00656 USER MOD ----------------------------------------------------------------- HETATM 1 CA PFX A 0 -1.836 14.545 -3.997 1.00 0.00 C HETATM 2 N PFX A 0 -2.866 15.555 -4.369 1.00 0.00 N HETATM 3 CB PFX A 0 -1.630 14.563 -2.476 1.00 0.00 C HETATM 4 CG PFX A 0 -2.465 13.483 -1.827 1.00 0.00 C HETATM 5 CD1 PFX A 0 -3.859 13.516 -1.931 1.00 0.00 C HETATM 6 CD2 PFX A 0 -1.845 12.446 -1.124 1.00 0.00 C HETATM 7 CE1 PFX A 0 -4.632 12.511 -1.336 1.00 0.00 C HETATM 8 CE2 PFX A 0 -2.617 11.443 -0.527 1.00 0.00 C HETATM 9 CZ PFX A 0 -4.015 11.468 -0.629 1.00 0.00 C HETATM 10 PZ PFX A 0 -4.989 10.194 0.120 1.00 0.00 P HETATM 11 O1P PFX A 0 -5.998 10.868 1.053 1.00 0.00 O HETATM 12 O2P PFX A 0 -4.038 9.283 0.898 1.00 0.00 O HETATM 13 O3P PFX A 0 -5.695 9.429 -1.001 1.00 0.00 O HETATM 14 CO PFX A 0 -2.293 13.162 -4.458 1.00 0.00 C HETATM 15 OC PFX A 0 -1.928 12.148 -3.863 1.00 0.00 O HETATM 16 NH PFX A 0 -3.186 13.139 -5.444 1.00 0.00 N HETATM 17 C1 PFX A 0 -4.334 12.241 -5.401 1.00 0.00 C HETATM 18 C2 PFX A 0 -4.241 11.203 -6.520 1.00 0.00 C HETATM 19 O3 PFX A 0 -5.091 10.056 -6.190 1.00 0.00 O HETATM 20 C4 PFX A 0 -4.309 8.836 -5.986 1.00 0.00 C HETATM 21 C5 PFX A 0 -3.600 8.901 -4.630 1.00 0.00 C HETATM 22 O6 PFX A 0 -2.518 9.885 -4.691 1.00 0.00 O HETATM 23 C7 PFX A 0 -1.294 9.372 -4.078 1.00 0.00 C HETATM 24 C PFX A 0 -0.660 8.336 -4.999 1.00 0.00 C HETATM 25 O PFX A 0 -1.351 7.675 -5.775 1.00 0.00 O HETATM 0 HNH PFX A 0 -3.065 13.760 -6.244 1.00 0.00 H new HETATM 0 HE2 PFX A 0 -2.128 10.637 0.021 1.00 0.00 H new HETATM 0 HE1 PFX A 0 -5.718 12.539 -1.423 1.00 0.00 H new HETATM 0 HD2 PFX A 0 -0.759 12.419 -1.041 1.00 0.00 H new HETATM 0 HD1 PFX A 0 -4.345 14.325 -2.476 1.00 0.00 H new HETATM 0 HA PFX A 0 -0.890 14.783 -4.483 1.00 0.00 H new HETATM 0 H3N PFX A 0 -2.775 15.786 -5.358 1.00 0.00 H new HETATM 0 H2N PFX A 0 -3.796 15.174 -4.194 1.00 0.00 H new HETATM 0 H2B PFX A 0 -0.577 14.409 -2.242 1.00 0.00 H new HETATM 0 H27 PFX A 0 -0.595 10.189 -3.897 1.00 0.00 H new HETATM 0 H25 PFX A 0 -4.310 9.174 -3.849 1.00 0.00 H new HETATM 0 H24 PFX A 0 -4.961 7.963 -6.025 1.00 0.00 H new HETATM 0 H22 PFX A 0 -4.556 11.643 -7.466 1.00 0.00 H new HETATM 0 H21 PFX A 0 -4.376 11.740 -4.434 1.00 0.00 H new HETATM 0 H1N PFX A 0 -2.734 16.398 -3.810 1.00 0.00 H new HETATM 0 H1B PFX A 0 -1.907 15.538 -2.075 1.00 0.00 H new HETATM 0 H17 PFX A 0 -1.519 8.924 -3.110 1.00 0.00 H new HETATM 0 H15 PFX A 0 -3.200 7.921 -4.369 1.00 0.00 H new HETATM 0 H14 PFX A 0 -3.577 8.723 -6.786 1.00 0.00 H new HETATM 0 H12 PFX A 0 -3.208 10.880 -6.647 1.00 0.00 H new HETATM 0 H11 PFX A 0 -5.256 12.814 -5.503 1.00 0.00 H new ATOM 47 N ARG A 1 0.360 7.820 -4.321 1.00 0.00 N ATOM 48 CA ARG A 1 0.729 6.416 -4.461 1.00 0.00 C ATOM 49 C ARG A 1 -0.502 5.565 -4.751 1.00 0.00 C ATOM 50 O ARG A 1 -0.910 5.420 -5.904 1.00 0.00 O ATOM 51 CB ARG A 1 1.400 5.923 -3.173 1.00 0.00 C ATOM 52 CG ARG A 1 2.908 6.206 -3.220 1.00 0.00 C ATOM 53 CD ARG A 1 3.681 4.884 -3.254 1.00 0.00 C ATOM 54 NE ARG A 1 2.991 3.912 -4.093 1.00 0.00 N ATOM 55 CZ ARG A 1 3.222 3.846 -5.399 1.00 0.00 C ATOM 56 NH1 ARG A 1 4.076 4.662 -5.954 1.00 0.00 N ATOM 57 NH2 ARG A 1 2.592 2.966 -6.129 1.00 0.00 N ATOM 0 H ARG A 1 0.943 8.349 -3.673 1.00 0.00 H new ATOM 0 HA ARG A 1 1.425 6.323 -5.294 1.00 0.00 H new ATOM 0 HB2 ARG A 1 0.956 6.419 -2.310 1.00 0.00 H new ATOM 0 HB3 ARG A 1 1.227 4.854 -3.050 1.00 0.00 H new ATOM 0 HG2 ARG A 1 3.149 6.802 -4.101 1.00 0.00 H new ATOM 0 HG3 ARG A 1 3.205 6.790 -2.349 1.00 0.00 H new ATOM 0 HD2 ARG A 1 4.688 5.054 -3.636 1.00 0.00 H new ATOM 0 HD3 ARG A 1 3.786 4.491 -2.243 1.00 0.00 H new ATOM 0 HE ARG A 1 2.319 3.272 -3.670 1.00 0.00 H new ATOM 0 HH11 ARG A 1 4.567 5.351 -5.385 1.00 0.00 H new ATOM 0 HH12 ARG A 1 4.253 4.610 -6.957 1.00 0.00 H new ATOM 0 HH21 ARG A 1 1.923 2.330 -5.696 1.00 0.00 H new ATOM 0 HH22 ARG A 1 2.769 2.915 -7.132 1.00 0.00 H new ATOM 71 N SER A 2 -1.084 4.999 -3.700 1.00 0.00 N ATOM 72 CA SER A 2 -2.261 4.161 -3.851 1.00 0.00 C ATOM 73 C SER A 2 -2.323 3.143 -2.717 1.00 0.00 C ATOM 74 O SER A 2 -1.972 1.978 -2.899 1.00 0.00 O ATOM 75 CB SER A 2 -2.210 3.431 -5.195 1.00 0.00 C ATOM 76 OG SER A 2 -2.949 2.221 -5.099 1.00 0.00 O ATOM 0 H SER A 2 -0.760 5.106 -2.739 1.00 0.00 H new ATOM 0 HA SER A 2 -3.151 4.790 -3.817 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.624 4.062 -5.981 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.176 3.219 -5.468 1.00 0.00 H new ATOM 0 HG SER A 2 -2.444 1.570 -4.568 1.00 0.00 H new ATOM 82 N CYS A 3 -2.770 3.590 -1.540 1.00 0.00 N ATOM 83 CA CYS A 3 -2.870 2.701 -0.390 1.00 0.00 C ATOM 84 C CYS A 3 -4.121 1.844 -0.510 1.00 0.00 C ATOM 85 O CYS A 3 -4.974 1.836 0.370 1.00 0.00 O ATOM 86 CB CYS A 3 -2.920 3.515 0.890 1.00 0.00 C ATOM 87 SG CYS A 3 -2.804 2.407 2.320 1.00 0.00 S ATOM 0 H CYS A 3 -3.064 4.551 -1.364 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.995 2.052 -0.362 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.102 4.235 0.907 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.847 4.086 0.934 1.00 0.00 H new ATOM 92 N ILE A 4 -4.219 1.134 -1.630 1.00 0.00 N ATOM 93 CA ILE A 4 -5.369 0.280 -1.880 1.00 0.00 C ATOM 94 C ILE A 4 -4.914 -1.082 -2.400 1.00 0.00 C ATOM 95 O ILE A 4 -3.944 -1.181 -3.150 1.00 0.00 O ATOM 96 CB ILE A 4 -6.287 0.945 -2.910 1.00 0.00 C ATOM 97 CG1 ILE A 4 -5.937 2.435 -3.040 1.00 0.00 C ATOM 98 CG2 ILE A 4 -7.743 0.807 -2.460 1.00 0.00 C ATOM 99 CD1 ILE A 4 -6.354 3.161 -1.760 1.00 0.00 C ATOM 0 H ILE A 4 -3.520 1.134 -2.373 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.912 0.136 -0.946 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.151 0.457 -3.875 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.867 2.556 -3.210 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -6.447 2.867 -3.901 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -8.397 1.280 -3.193 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -7.999 -0.249 -2.374 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -7.872 1.292 -1.492 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -6.108 4.219 -1.846 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -7.428 3.049 -1.611 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -5.823 2.733 -0.910 1.00 0.00 H new ATOM 111 N ASP A 5 -5.614 -2.129 -1.980 1.00 0.00 N ATOM 112 CA ASP A 5 -5.269 -3.484 -2.390 1.00 0.00 C ATOM 113 C ASP A 5 -6.345 -4.075 -3.290 1.00 0.00 C ATOM 114 O ASP A 5 -7.505 -3.666 -3.250 1.00 0.00 O ATOM 115 CB ASP A 5 -5.106 -4.375 -1.160 1.00 0.00 C ATOM 116 CG ASP A 5 -6.477 -4.782 -0.630 1.00 0.00 C ATOM 117 OD1 ASP A 5 -7.314 -3.907 -0.480 1.00 0.00 O ATOM 118 OD2 ASP A 5 -6.672 -5.961 -0.390 1.00 0.00 O ATOM 0 H ASP A 5 -6.420 -2.066 -1.359 1.00 0.00 H new ATOM 0 HA ASP A 5 -4.332 -3.437 -2.945 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.527 -5.262 -1.417 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.550 -3.845 -0.387 1.00 0.00 H new ATOM 123 N THR A 6 -5.948 -5.047 -4.110 1.00 0.00 N ATOM 124 CA THR A 6 -6.883 -5.700 -5.020 1.00 0.00 C ATOM 125 C THR A 6 -6.922 -7.201 -4.750 1.00 0.00 C ATOM 126 O THR A 6 -7.881 -7.885 -5.100 1.00 0.00 O ATOM 127 CB THR A 6 -6.463 -5.453 -6.470 1.00 0.00 C ATOM 128 OG1 THR A 6 -5.087 -5.772 -6.620 1.00 0.00 O ATOM 129 CG2 THR A 6 -6.690 -3.981 -6.830 1.00 0.00 C ATOM 0 H THR A 6 -4.991 -5.397 -4.162 1.00 0.00 H new ATOM 0 HA THR A 6 -7.876 -5.282 -4.856 1.00 0.00 H new ATOM 0 HB THR A 6 -7.059 -6.080 -7.133 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.815 -5.617 -7.548 1.00 0.00 H new ATOM 0 HG21 THR A 6 -6.390 -3.809 -7.864 1.00 0.00 H new ATOM 0 HG22 THR A 6 -7.746 -3.737 -6.713 1.00 0.00 H new ATOM 0 HG23 THR A 6 -6.096 -3.349 -6.170 1.00 0.00 H new ATOM 137 N ILE A 7 -5.870 -7.704 -4.110 1.00 0.00 N ATOM 138 CA ILE A 7 -5.784 -9.126 -3.780 1.00 0.00 C ATOM 139 C ILE A 7 -6.122 -9.366 -2.310 1.00 0.00 C ATOM 140 O ILE A 7 -5.861 -8.517 -1.460 1.00 0.00 O ATOM 141 CB ILE A 7 -4.371 -9.638 -4.070 1.00 0.00 C ATOM 142 CG1 ILE A 7 -3.378 -8.956 -3.130 1.00 0.00 C ATOM 143 CG2 ILE A 7 -3.994 -9.317 -5.520 1.00 0.00 C ATOM 144 CD1 ILE A 7 -1.949 -9.295 -3.560 1.00 0.00 C ATOM 0 H ILE A 7 -5.067 -7.151 -3.810 1.00 0.00 H new ATOM 0 HA ILE A 7 -6.505 -9.665 -4.394 1.00 0.00 H new ATOM 0 HB ILE A 7 -4.341 -10.717 -3.916 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.528 -7.876 -3.148 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.548 -9.285 -2.105 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.988 -9.683 -5.724 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -4.700 -9.801 -6.195 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.026 -8.238 -5.674 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.242 -8.808 -2.889 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.803 -10.374 -3.519 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.783 -8.944 -4.579 1.00 0.00 H new ATOM 156 N PRO A 8 -6.690 -10.504 -2.010 1.00 0.00 N ATOM 157 CA PRO A 8 -7.065 -10.862 -0.610 1.00 0.00 C ATOM 158 C PRO A 8 -5.837 -11.122 0.250 1.00 0.00 C ATOM 159 O PRO A 8 -4.969 -11.916 -0.100 1.00 0.00 O ATOM 160 CB PRO A 8 -7.903 -12.136 -0.770 1.00 0.00 C ATOM 161 CG PRO A 8 -7.492 -12.728 -2.080 1.00 0.00 C ATOM 162 CD PRO A 8 -7.034 -11.568 -2.960 1.00 0.00 C ATOM 0 HA PRO A 8 -7.604 -10.059 -0.107 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.719 -12.831 0.049 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.969 -11.908 -0.761 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.688 -13.451 -1.943 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.323 -13.260 -2.542 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.176 -11.848 -3.571 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.823 -11.252 -3.643 1.00 0.00 H new ATOM 170 N LYS A 9 -5.771 -10.439 1.390 1.00 0.00 N ATOM 171 CA LYS A 9 -4.641 -10.595 2.300 1.00 0.00 C ATOM 172 C LYS A 9 -4.041 -11.993 2.190 1.00 0.00 C ATOM 173 O LYS A 9 -2.841 -12.181 2.390 1.00 0.00 O ATOM 174 CB LYS A 9 -5.083 -10.354 3.750 1.00 0.00 C ATOM 175 CG LYS A 9 -6.414 -9.598 3.770 1.00 0.00 C ATOM 176 CD LYS A 9 -6.772 -9.250 5.220 1.00 0.00 C ATOM 177 CE LYS A 9 -7.924 -10.141 5.690 1.00 0.00 C ATOM 178 NZ LYS A 9 -9.166 -9.772 4.950 1.00 0.00 N ATOM 0 H LYS A 9 -6.481 -9.777 1.704 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.887 -9.859 2.019 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.188 -11.306 4.270 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.322 -9.782 4.281 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.339 -8.689 3.173 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.200 -10.208 3.325 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.904 -9.391 5.864 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.057 -8.200 5.293 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.682 -11.190 5.517 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.077 -10.022 6.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.996 -9.972 5.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.143 -8.759 4.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.225 -10.327 4.073 1.00 0.00 H new ATOM 192 N SER A 10 -4.883 -12.971 1.870 1.00 0.00 N ATOM 193 CA SER A 10 -4.425 -14.350 1.730 1.00 0.00 C ATOM 194 C SER A 10 -3.269 -14.443 0.740 1.00 0.00 C ATOM 195 O SER A 10 -2.737 -15.526 0.500 1.00 0.00 O ATOM 196 CB SER A 10 -5.577 -15.235 1.260 1.00 0.00 C ATOM 197 OG SER A 10 -5.235 -16.599 1.460 1.00 0.00 O ATOM 0 H SER A 10 -5.880 -12.836 1.704 1.00 0.00 H new ATOM 0 HA SER A 10 -4.075 -14.694 2.703 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.485 -14.992 1.811 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.785 -15.051 0.206 1.00 0.00 H new ATOM 0 HG SER A 10 -4.316 -16.754 1.157 1.00 0.00 H new ATOM 203 N ARG A 11 -2.883 -13.304 0.170 1.00 0.00 N ATOM 204 CA ARG A 11 -1.789 -13.278 -0.790 1.00 0.00 C ATOM 205 C ARG A 11 -0.562 -12.598 -0.190 1.00 0.00 C ATOM 206 O ARG A 11 0.467 -12.464 -0.850 1.00 0.00 O ATOM 207 CB ARG A 11 -2.221 -12.529 -2.050 1.00 0.00 C ATOM 208 CG ARG A 11 -2.586 -13.534 -3.140 1.00 0.00 C ATOM 209 CD ARG A 11 -1.311 -14.194 -3.670 1.00 0.00 C ATOM 210 NE ARG A 11 -1.292 -15.608 -3.320 1.00 0.00 N ATOM 211 CZ ARG A 11 -0.254 -16.378 -3.620 1.00 0.00 C ATOM 212 NH1 ARG A 11 0.770 -15.874 -4.250 1.00 0.00 N ATOM 213 NH2 ARG A 11 -0.258 -17.639 -3.290 1.00 0.00 N ATOM 0 H ARG A 11 -3.309 -12.396 0.356 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.531 -14.306 -1.046 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.075 -11.889 -1.830 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.416 -11.880 -2.394 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.262 -14.291 -2.741 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.113 -13.032 -3.951 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.257 -14.079 -4.753 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.435 -13.697 -3.253 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.092 -16.014 -2.835 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.773 -14.888 -4.512 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.568 -16.465 -4.481 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.060 -18.035 -2.800 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.541 -18.229 -3.522 1.00 0.00 H new ATOM 227 N CYS A 12 -0.678 -12.173 1.060 1.00 0.00 N ATOM 228 CA CYS A 12 0.429 -11.509 1.730 1.00 0.00 C ATOM 229 C CYS A 12 1.081 -12.445 2.740 1.00 0.00 C ATOM 230 O CYS A 12 0.509 -12.738 3.790 1.00 0.00 O ATOM 231 CB CYS A 12 -0.072 -10.253 2.450 1.00 0.00 C ATOM 232 SG CYS A 12 0.243 -8.804 1.420 1.00 0.00 S ATOM 0 H CYS A 12 -1.520 -12.275 1.626 1.00 0.00 H new ATOM 0 HA CYS A 12 1.167 -11.228 0.979 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.139 -10.340 2.657 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.432 -10.146 3.411 1.00 0.00 H new ATOM 237 N THR A 13 2.285 -12.905 2.420 1.00 0.00 N ATOM 238 CA THR A 13 3.010 -13.803 3.310 1.00 0.00 C ATOM 239 C THR A 13 4.230 -13.099 3.900 1.00 0.00 C ATOM 240 O THR A 13 4.695 -12.095 3.360 1.00 0.00 O ATOM 241 CB THR A 13 3.455 -15.051 2.550 1.00 0.00 C ATOM 242 OG1 THR A 13 4.586 -14.734 1.750 1.00 0.00 O ATOM 243 CG2 THR A 13 2.314 -15.535 1.650 1.00 0.00 C ATOM 0 H THR A 13 2.777 -12.673 1.557 1.00 0.00 H new ATOM 0 HA THR A 13 2.344 -14.095 4.122 1.00 0.00 H new ATOM 0 HB THR A 13 3.716 -15.837 3.259 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.510 -15.184 0.883 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.631 -16.426 1.107 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.444 -15.774 2.262 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.054 -14.751 0.939 1.00 0.00 H new ATOM 251 N ALA A 14 4.744 -13.632 5.000 1.00 0.00 N ATOM 252 CA ALA A 14 5.911 -13.044 5.650 1.00 0.00 C ATOM 253 C ALA A 14 7.087 -12.993 4.680 1.00 0.00 C ATOM 254 O ALA A 14 8.172 -12.528 5.030 1.00 0.00 O ATOM 255 CB ALA A 14 6.297 -13.868 6.880 1.00 0.00 C ATOM 0 H ALA A 14 4.376 -14.465 5.460 1.00 0.00 H new ATOM 0 HA ALA A 14 5.661 -12.029 5.960 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.169 -13.421 7.358 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.465 -13.883 7.584 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.533 -14.888 6.575 1.00 0.00 H new ATOM 261 N PHE A 15 6.861 -13.476 3.460 1.00 0.00 N ATOM 262 CA PHE A 15 7.904 -13.485 2.440 1.00 0.00 C ATOM 263 C PHE A 15 7.649 -12.384 1.410 1.00 0.00 C ATOM 264 O PHE A 15 8.574 -11.690 0.990 1.00 0.00 O ATOM 265 CB PHE A 15 7.948 -14.866 1.770 1.00 0.00 C ATOM 266 CG PHE A 15 7.926 -14.725 0.260 1.00 0.00 C ATOM 267 CD1 PHE A 15 8.898 -13.952 -0.380 1.00 0.00 C ATOM 268 CD2 PHE A 15 6.935 -15.372 -0.480 1.00 0.00 C ATOM 269 CE1 PHE A 15 8.876 -13.825 -1.770 1.00 0.00 C ATOM 270 CE2 PHE A 15 6.913 -15.244 -1.870 1.00 0.00 C ATOM 271 CZ PHE A 15 7.882 -14.471 -2.520 1.00 0.00 C ATOM 0 H PHE A 15 5.968 -13.864 3.156 1.00 0.00 H new ATOM 0 HA PHE A 15 8.870 -13.289 2.905 1.00 0.00 H new ATOM 0 HB2 PHE A 15 8.848 -15.398 2.078 1.00 0.00 H new ATOM 0 HB3 PHE A 15 7.097 -15.463 2.098 1.00 0.00 H new ATOM 0 HD1 PHE A 15 9.663 -13.455 0.198 1.00 0.00 H new ATOM 0 HD2 PHE A 15 6.188 -15.970 0.021 1.00 0.00 H new ATOM 0 HE1 PHE A 15 9.625 -13.228 -2.269 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.147 -15.743 -2.445 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.864 -14.372 -3.595 1.00 0.00 H new ATOM 281 N GLN A 16 6.390 -12.233 1.010 1.00 0.00 N ATOM 282 CA GLN A 16 6.026 -11.215 0.030 1.00 0.00 C ATOM 283 C GLN A 16 6.050 -9.828 0.670 1.00 0.00 C ATOM 284 O GLN A 16 6.701 -8.912 0.160 1.00 0.00 O ATOM 285 CB GLN A 16 4.627 -11.504 -0.510 1.00 0.00 C ATOM 286 CG GLN A 16 4.719 -12.553 -1.620 1.00 0.00 C ATOM 287 CD GLN A 16 5.095 -11.886 -2.940 1.00 0.00 C ATOM 288 OE1 GLN A 16 4.220 -11.476 -3.700 1.00 0.00 O ATOM 289 NE2 GLN A 16 6.354 -11.752 -3.250 1.00 0.00 N ATOM 0 H GLN A 16 5.610 -12.798 1.346 1.00 0.00 H new ATOM 0 HA GLN A 16 6.747 -11.238 -0.787 1.00 0.00 H new ATOM 0 HB2 GLN A 16 3.982 -11.863 0.292 1.00 0.00 H new ATOM 0 HB3 GLN A 16 4.177 -10.589 -0.895 1.00 0.00 H new ATOM 0 HG2 GLN A 16 5.463 -13.306 -1.359 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.765 -13.070 -1.723 1.00 0.00 H new ATOM 0 HE21 GLN A 16 7.075 -12.094 -2.615 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.618 -11.305 -4.128 1.00 0.00 H new ATOM 298 N CYS A 17 5.336 -9.688 1.780 1.00 0.00 N ATOM 299 CA CYS A 17 5.268 -8.418 2.490 1.00 0.00 C ATOM 300 C CYS A 17 6.644 -8.023 3.030 1.00 0.00 C ATOM 301 O CYS A 17 6.784 -7.026 3.730 1.00 0.00 O ATOM 302 CB CYS A 17 4.289 -8.558 3.660 1.00 0.00 C ATOM 303 SG CYS A 17 4.511 -7.184 4.810 1.00 0.00 S ATOM 0 H CYS A 17 4.795 -10.440 2.208 1.00 0.00 H new ATOM 0 HA CYS A 17 4.931 -7.644 1.800 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.264 -8.572 3.289 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.455 -9.505 4.174 1.00 0.00 H new ATOM 308 N LYS A 18 7.657 -8.813 2.680 1.00 0.00 N ATOM 309 CA LYS A 18 9.014 -8.532 3.140 1.00 0.00 C ATOM 310 C LYS A 18 9.989 -8.484 1.970 1.00 0.00 C ATOM 311 O LYS A 18 10.897 -7.653 1.000 1.00 0.00 O ATOM 312 CB LYS A 18 9.460 -9.611 4.130 1.00 0.00 C ATOM 313 CG LYS A 18 10.852 -9.270 4.670 1.00 0.00 C ATOM 314 CD LYS A 18 11.032 -9.892 6.050 1.00 0.00 C ATOM 315 CE LYS A 18 10.720 -8.848 7.130 1.00 0.00 C ATOM 316 NZ LYS A 18 11.773 -7.794 7.000 1.00 0.00 N ATOM 0 H LYS A 18 7.567 -9.640 2.089 1.00 0.00 H new ATOM 0 HA LYS A 18 9.012 -7.559 3.630 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.747 -9.681 4.952 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.478 -10.584 3.639 1.00 0.00 H new ATOM 0 HG2 LYS A 18 11.618 -9.642 3.990 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.975 -8.189 4.729 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.373 -10.753 6.161 1.00 0.00 H new ATOM 0 HD3 LYS A 18 12.053 -10.256 6.166 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.725 -8.425 6.989 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.737 -9.297 8.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 12.047 -7.459 7.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.605 -8.192 6.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.400 -6.998 6.445 1.00 0.00 H new ATOM 330 N HIS A 19 9.802 -9.383 1.010 1.00 0.00 N ATOM 331 CA HIS A 19 10.682 -9.431 -0.140 1.00 0.00 C ATOM 332 C HIS A 19 10.121 -8.592 -1.280 1.00 0.00 C ATOM 333 O HIS A 19 10.862 -8.149 -2.160 1.00 0.00 O ATOM 334 CB HIS A 19 10.854 -10.879 -0.600 1.00 0.00 C ATOM 335 CG HIS A 19 11.395 -11.707 0.524 1.00 0.00 C ATOM 336 ND1 HIS A 19 10.718 -11.848 1.724 1.00 0.00 N ATOM 337 CD2 HIS A 19 12.547 -12.444 0.655 1.00 0.00 C ATOM 338 CE1 HIS A 19 11.458 -12.641 2.517 1.00 0.00 C ATOM 339 NE2 HIS A 19 12.584 -13.032 1.916 1.00 0.00 N ATOM 0 H HIS A 19 9.056 -10.079 1.009 1.00 0.00 H new ATOM 0 HA HIS A 19 11.651 -9.024 0.147 1.00 0.00 H new ATOM 0 HB2 HIS A 19 9.897 -11.281 -0.932 1.00 0.00 H new ATOM 0 HB3 HIS A 19 11.531 -10.921 -1.453 1.00 0.00 H new ATOM 0 HD1 HIS A 19 9.820 -11.426 1.963 1.00 0.00 H new ATOM 0 HD2 HIS A 19 13.308 -12.551 -0.104 1.00 0.00 H new ATOM 0 HE1 HIS A 19 11.176 -12.927 3.519 1.00 0.00 H new ATOM 348 N SER A 20 8.808 -8.378 -1.270 1.00 0.00 N ATOM 349 CA SER A 20 8.162 -7.594 -2.320 1.00 0.00 C ATOM 350 C SER A 20 7.741 -6.225 -1.790 1.00 0.00 C ATOM 351 O SER A 20 6.937 -6.125 -0.860 1.00 0.00 O ATOM 352 CB SER A 20 6.936 -8.340 -2.850 1.00 0.00 C ATOM 353 OG SER A 20 5.913 -8.318 -1.860 1.00 0.00 O ATOM 0 H SER A 20 8.175 -8.733 -0.553 1.00 0.00 H new ATOM 0 HA SER A 20 8.877 -7.450 -3.130 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.580 -7.874 -3.769 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.199 -9.369 -3.096 1.00 0.00 H new ATOM 0 HG SER A 20 6.301 -8.073 -0.994 1.00 0.00 H new HETATM 359 N NLE A 21 8.290 -5.174 -2.390 1.00 0.00 N HETATM 360 CA NLE A 21 7.966 -3.811 -1.980 1.00 0.00 C HETATM 361 C NLE A 21 6.575 -3.428 -2.480 1.00 0.00 C HETATM 362 O NLE A 21 5.796 -2.806 -1.760 1.00 0.00 O HETATM 363 CB NLE A 21 9.001 -2.836 -2.550 1.00 0.00 C HETATM 364 CG NLE A 21 10.295 -2.930 -1.740 1.00 0.00 C HETATM 365 CD NLE A 21 11.115 -1.652 -1.930 1.00 0.00 C HETATM 366 CE NLE A 21 12.324 -1.679 -0.990 1.00 0.00 C HETATM 0 HG3 NLE A 21 10.065 -3.073 -0.684 1.00 0.00 H new HETATM 0 HG2 NLE A 21 10.874 -3.796 -2.060 1.00 0.00 H new HETATM 0 HE3 NLE A 21 11.981 -1.741 0.043 1.00 0.00 H new HETATM 0 HE2 NLE A 21 12.944 -2.546 -1.219 1.00 0.00 H new HETATM 0 HE1 NLE A 21 12.909 -0.769 -1.124 1.00 0.00 H new HETATM 0 HD3 NLE A 21 11.447 -1.570 -2.965 1.00 0.00 H new HETATM 0 HD2 NLE A 21 10.499 -0.777 -1.723 1.00 0.00 H new HETATM 0 HB3 NLE A 21 9.197 -3.069 -3.597 1.00 0.00 H new HETATM 0 HB2 NLE A 21 8.613 -1.818 -2.518 1.00 0.00 H new HETATM 0 HA NLE A 21 7.981 -3.759 -0.891 1.00 0.00 H new ATOM 378 N LYS A 22 6.265 -3.811 -3.710 1.00 0.00 N ATOM 379 CA LYS A 22 4.961 -3.510 -4.300 1.00 0.00 C ATOM 380 C LYS A 22 3.841 -4.117 -3.460 1.00 0.00 C ATOM 381 O LYS A 22 2.676 -4.096 -3.860 1.00 0.00 O ATOM 382 CB LYS A 22 4.892 -4.045 -5.730 1.00 0.00 C ATOM 383 CG LYS A 22 5.716 -5.329 -5.840 1.00 0.00 C ATOM 384 CD LYS A 22 4.942 -6.365 -6.650 1.00 0.00 C ATOM 385 CE LYS A 22 5.910 -7.423 -7.190 1.00 0.00 C ATOM 386 NZ LYS A 22 7.077 -6.753 -7.830 1.00 0.00 N ATOM 0 H LYS A 22 6.895 -4.330 -4.321 1.00 0.00 H new ATOM 0 HA LYS A 22 4.833 -2.428 -4.321 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.856 -4.242 -6.005 1.00 0.00 H new ATOM 0 HB3 LYS A 22 5.271 -3.297 -6.427 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.673 -5.119 -6.318 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.935 -5.719 -4.846 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.183 -6.837 -6.026 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.420 -5.880 -7.475 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.248 -8.069 -6.379 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.402 -8.060 -7.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.444 -7.353 -8.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.780 -5.836 -8.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.822 -6.602 -7.121 1.00 0.00 H new ATOM 400 N TYR A 23 4.199 -4.647 -2.300 1.00 0.00 N ATOM 401 CA TYR A 23 3.213 -5.244 -1.410 1.00 0.00 C ATOM 402 C TYR A 23 2.964 -4.332 -0.220 1.00 0.00 C ATOM 403 O TYR A 23 1.821 -4.084 0.158 1.00 0.00 O ATOM 404 CB TYR A 23 3.703 -6.610 -0.940 1.00 0.00 C ATOM 405 CG TYR A 23 3.157 -7.678 -1.850 1.00 0.00 C ATOM 406 CD1 TYR A 23 3.402 -7.611 -3.230 1.00 0.00 C ATOM 407 CD2 TYR A 23 2.400 -8.733 -1.330 1.00 0.00 C ATOM 408 CE1 TYR A 23 2.892 -8.597 -4.080 1.00 0.00 C ATOM 409 CE2 TYR A 23 1.890 -9.721 -2.180 1.00 0.00 C ATOM 410 CZ TYR A 23 2.137 -9.653 -3.550 1.00 0.00 C ATOM 411 OH TYR A 23 1.634 -10.627 -4.390 1.00 0.00 O ATOM 0 H TYR A 23 5.158 -4.676 -1.954 1.00 0.00 H new ATOM 0 HA TYR A 23 2.275 -5.373 -1.950 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.793 -6.638 -0.941 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.381 -6.791 0.085 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.985 -6.797 -3.636 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.208 -8.785 -0.268 1.00 0.00 H new ATOM 0 HE1 TYR A 23 3.079 -8.545 -5.142 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.306 -10.534 -1.775 1.00 0.00 H new ATOM 0 HH TYR A 23 2.321 -11.307 -4.551 1.00 0.00 H new ATOM 421 N ARG A 24 4.042 -3.836 0.374 1.00 0.00 N ATOM 422 CA ARG A 24 3.936 -2.954 1.530 1.00 0.00 C ATOM 423 C ARG A 24 3.500 -1.546 1.115 1.00 0.00 C ATOM 424 O ARG A 24 3.289 -0.681 1.966 1.00 0.00 O ATOM 425 CB ARG A 24 5.285 -2.874 2.253 1.00 0.00 C ATOM 426 CG ARG A 24 5.899 -4.276 2.373 1.00 0.00 C ATOM 427 CD ARG A 24 7.425 -4.170 2.458 1.00 0.00 C ATOM 428 NE ARG A 24 7.924 -3.209 1.480 1.00 0.00 N ATOM 429 CZ ARG A 24 8.976 -2.441 1.744 1.00 0.00 C ATOM 430 NH1 ARG A 24 9.603 -2.568 2.881 1.00 0.00 N ATOM 431 NH2 ARG A 24 9.385 -1.566 0.865 1.00 0.00 N ATOM 0 H ARG A 24 4.998 -4.029 0.075 1.00 0.00 H new ATOM 0 HA ARG A 24 3.181 -3.368 2.199 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.962 -2.217 1.707 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.151 -2.440 3.244 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.511 -4.778 3.259 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.615 -4.882 1.513 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.719 -3.863 3.462 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.874 -5.147 2.279 1.00 0.00 H new ATOM 0 HE ARG A 24 7.457 -3.125 0.577 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.285 -3.255 3.564 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.411 -1.980 3.086 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.897 -1.471 -0.026 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.193 -0.977 1.069 1.00 0.00 H new ATOM 445 N LEU A 25 3.373 -1.310 -0.190 1.00 0.00 N ATOM 446 CA LEU A 25 2.970 0.013 -0.670 1.00 0.00 C ATOM 447 C LEU A 25 2.108 -0.069 -1.930 1.00 0.00 C ATOM 448 O LEU A 25 2.064 0.876 -2.720 1.00 0.00 O ATOM 449 CB LEU A 25 4.208 0.861 -0.960 1.00 0.00 C ATOM 450 CG LEU A 25 5.119 0.117 -1.940 1.00 0.00 C ATOM 451 CD1 LEU A 25 5.113 0.838 -3.280 1.00 0.00 C ATOM 452 CD2 LEU A 25 6.545 0.085 -1.380 1.00 0.00 C ATOM 0 H LEU A 25 3.539 -2.001 -0.922 1.00 0.00 H new ATOM 0 HA LEU A 25 2.372 0.474 0.116 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.913 1.823 -1.380 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.745 1.069 -0.034 1.00 0.00 H new ATOM 0 HG LEU A 25 4.759 -0.903 -2.076 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.761 0.310 -3.980 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.097 0.864 -3.675 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.476 1.857 -3.147 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.197 -0.444 -2.075 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.907 1.105 -1.248 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.547 -0.428 -0.418 1.00 0.00 H new ATOM 464 N SER A 26 1.414 -1.185 -2.110 1.00 0.00 N ATOM 465 CA SER A 26 0.550 -1.348 -3.280 1.00 0.00 C ATOM 466 C SER A 26 -0.599 -2.292 -2.960 1.00 0.00 C ATOM 467 O SER A 26 -1.764 -1.900 -2.980 1.00 0.00 O ATOM 468 CB SER A 26 1.343 -1.898 -4.460 1.00 0.00 C ATOM 469 OG SER A 26 1.188 -1.028 -5.580 1.00 0.00 O ATOM 0 H SER A 26 1.428 -1.982 -1.474 1.00 0.00 H new ATOM 0 HA SER A 26 0.150 -0.369 -3.545 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.397 -1.985 -4.196 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.994 -2.899 -4.712 1.00 0.00 H new ATOM 0 HG SER A 26 1.698 -1.379 -6.340 1.00 0.00 H new ATOM 475 N PHE A 27 -0.257 -3.535 -2.660 1.00 0.00 N ATOM 476 CA PHE A 27 -1.269 -4.531 -2.320 1.00 0.00 C ATOM 477 C PHE A 27 -1.401 -4.650 -0.810 1.00 0.00 C ATOM 478 O PHE A 27 -2.495 -4.536 -0.260 1.00 0.00 O ATOM 479 CB PHE A 27 -0.888 -5.880 -2.930 1.00 0.00 C ATOM 480 CG PHE A 27 -0.551 -5.686 -4.390 1.00 0.00 C ATOM 481 CD1 PHE A 27 -1.542 -5.267 -5.280 1.00 0.00 C ATOM 482 CD2 PHE A 27 0.750 -5.920 -4.840 1.00 0.00 C ATOM 483 CE1 PHE A 27 -1.231 -5.084 -6.640 1.00 0.00 C ATOM 484 CE2 PHE A 27 1.062 -5.738 -6.200 1.00 0.00 C ATOM 485 CZ PHE A 27 0.071 -5.320 -7.090 1.00 0.00 C ATOM 0 H PHE A 27 0.703 -3.879 -2.644 1.00 0.00 H new ATOM 0 HA PHE A 27 -2.231 -4.218 -2.726 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.035 -6.304 -2.401 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.712 -6.586 -2.825 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.545 -5.084 -4.925 1.00 0.00 H new ATOM 0 HD2 PHE A 27 1.514 -6.240 -4.147 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -1.995 -4.763 -7.333 1.00 0.00 H new ATOM 0 HE2 PHE A 27 2.066 -5.921 -6.554 1.00 0.00 H new ATOM 0 HZ PHE A 27 0.312 -5.178 -8.133 1.00 0.00 H new ATOM 495 N CYS A 28 -0.273 -4.853 -0.140 1.00 0.00 N ATOM 496 CA CYS A 28 -0.260 -4.955 1.313 1.00 0.00 C ATOM 497 C CYS A 28 -0.076 -3.568 1.915 1.00 0.00 C ATOM 498 O CYS A 28 0.592 -3.402 2.936 1.00 0.00 O ATOM 499 CB CYS A 28 0.883 -5.869 1.759 1.00 0.00 C ATOM 500 SG CYS A 28 0.213 -7.253 2.713 1.00 0.00 S ATOM 0 H CYS A 28 0.643 -4.950 -0.579 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.205 -5.377 1.655 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.425 -6.241 0.890 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.596 -5.308 2.363 1.00 0.00 H new ATOM 505 N ARG A 29 -0.670 -2.572 1.263 1.00 0.00 N ATOM 506 CA ARG A 29 -0.559 -1.197 1.728 1.00 0.00 C ATOM 507 C ARG A 29 -1.370 -0.984 3.003 1.00 0.00 C ATOM 508 O ARG A 29 -1.852 0.119 3.260 1.00 0.00 O ATOM 509 CB ARG A 29 -1.038 -0.216 0.653 1.00 0.00 C ATOM 510 CG ARG A 29 -2.044 -0.884 -0.290 1.00 0.00 C ATOM 511 CD ARG A 29 -3.232 -1.397 0.515 1.00 0.00 C ATOM 512 NE ARG A 29 -3.503 -0.485 1.619 1.00 0.00 N ATOM 513 CZ ARG A 29 -4.739 -0.220 2.019 1.00 0.00 C ATOM 514 NH1 ARG A 29 -5.756 -0.793 1.435 1.00 0.00 N ATOM 515 NH2 ARG A 29 -4.931 0.617 3.000 1.00 0.00 N ATOM 0 H ARG A 29 -1.228 -2.692 0.418 1.00 0.00 H new ATOM 0 HA ARG A 29 0.493 -1.009 1.940 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -1.498 0.651 1.126 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -0.184 0.148 0.081 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.382 -0.172 -1.043 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -1.568 -1.708 -0.822 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.110 -1.480 -0.126 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.021 -2.396 0.898 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.720 -0.038 2.097 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -5.601 -1.447 0.668 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -6.705 -0.586 1.746 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -4.133 1.063 3.454 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -5.879 0.826 3.314 1.00 0.00 H new ATOM 529 N LYS A 30 -1.525 -2.039 3.795 1.00 0.00 N ATOM 530 CA LYS A 30 -2.291 -1.937 5.032 1.00 0.00 C ATOM 531 C LYS A 30 -1.985 -3.097 5.973 1.00 0.00 C ATOM 532 O LYS A 30 -1.753 -2.899 7.165 1.00 0.00 O ATOM 533 CB LYS A 30 -3.786 -1.937 4.712 1.00 0.00 C ATOM 534 CG LYS A 30 -4.083 -3.005 3.655 1.00 0.00 C ATOM 535 CD LYS A 30 -5.102 -4.001 4.209 1.00 0.00 C ATOM 536 CE LYS A 30 -5.447 -5.032 3.134 1.00 0.00 C ATOM 537 NZ LYS A 30 -4.265 -5.902 2.880 1.00 0.00 N ATOM 0 H LYS A 30 -1.136 -2.963 3.607 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.009 -1.007 5.525 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.362 -2.135 5.616 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -4.091 -0.956 4.348 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.470 -2.538 2.750 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.165 -3.523 3.379 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.697 -4.500 5.089 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -6.003 -3.476 4.527 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.295 -5.637 3.455 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.745 -4.528 2.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -3.885 -5.704 1.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.533 -5.710 3.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.550 -6.900 2.937 1.00 0.00 H new ATOM 551 N THR A 31 -2.000 -4.306 5.430 1.00 0.00 N ATOM 552 CA THR A 31 -1.738 -5.497 6.233 1.00 0.00 C ATOM 553 C THR A 31 -0.423 -5.356 6.989 1.00 0.00 C ATOM 554 O THR A 31 -0.381 -5.497 8.211 1.00 0.00 O ATOM 555 CB THR A 31 -1.690 -6.737 5.335 1.00 0.00 C ATOM 556 OG1 THR A 31 -1.909 -6.349 3.986 1.00 0.00 O ATOM 557 CG2 THR A 31 -2.775 -7.727 5.764 1.00 0.00 C ATOM 0 H THR A 31 -2.189 -4.490 4.445 1.00 0.00 H new ATOM 0 HA THR A 31 -2.546 -5.609 6.956 1.00 0.00 H new ATOM 0 HB THR A 31 -0.713 -7.213 5.426 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.319 -6.864 3.397 1.00 0.00 H new ATOM 0 HG21 THR A 31 -2.738 -8.608 5.123 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.608 -8.024 6.799 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.754 -7.255 5.676 1.00 0.00 H new ATOM 565 N CYS A 32 0.646 -5.072 6.256 1.00 0.00 N ATOM 566 CA CYS A 32 1.956 -4.908 6.870 1.00 0.00 C ATOM 567 C CYS A 32 1.965 -3.685 7.779 1.00 0.00 C ATOM 568 O CYS A 32 3.026 -3.139 8.086 1.00 0.00 O ATOM 569 CB CYS A 32 3.023 -4.749 5.786 1.00 0.00 C ATOM 570 SG CYS A 32 2.845 -6.075 4.570 1.00 0.00 S ATOM 0 H CYS A 32 0.632 -4.951 5.243 1.00 0.00 H new ATOM 0 HA CYS A 32 2.175 -5.794 7.466 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.922 -3.779 5.300 1.00 0.00 H new ATOM 0 HB3 CYS A 32 4.017 -4.780 6.231 1.00 0.00 H new ATOM 575 N GLY A 33 0.781 -3.249 8.197 1.00 0.00 N ATOM 576 CA GLY A 33 0.680 -2.079 9.060 1.00 0.00 C ATOM 577 C GLY A 33 1.528 -0.951 8.494 1.00 0.00 C ATOM 578 O GLY A 33 2.081 -0.135 9.231 1.00 0.00 O ATOM 0 H GLY A 33 -0.111 -3.682 7.956 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.360 -1.761 9.138 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.014 -2.328 10.067 1.00 0.00 H new ATOM 582 N THR A 34 1.628 -0.930 7.171 1.00 0.00 N ATOM 583 CA THR A 34 2.420 0.088 6.486 1.00 0.00 C ATOM 584 C THR A 34 1.697 1.432 6.483 1.00 0.00 C ATOM 585 O THR A 34 2.249 2.439 6.925 1.00 0.00 O ATOM 586 CB THR A 34 2.737 -0.342 5.043 1.00 0.00 C ATOM 587 OG1 THR A 34 3.069 0.807 4.276 1.00 0.00 O ATOM 588 CG2 THR A 34 1.537 -1.043 4.398 1.00 0.00 C ATOM 0 H THR A 34 1.174 -1.602 6.552 1.00 0.00 H new ATOM 0 HA THR A 34 3.358 0.199 7.031 1.00 0.00 H new ATOM 0 HB THR A 34 3.574 -1.040 5.068 1.00 0.00 H new ATOM 0 HG1 THR A 34 3.909 0.649 3.796 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.791 -1.335 3.379 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.280 -1.930 4.977 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.685 -0.363 4.379 1.00 0.00 H new ATOM 596 N CYS A 35 0.463 1.445 5.988 1.00 0.00 N ATOM 597 CA CYS A 35 -0.313 2.681 5.943 1.00 0.00 C ATOM 598 C CYS A 35 -0.715 3.115 7.348 1.00 0.00 C ATOM 599 O CYS A 35 -1.427 4.105 7.517 1.00 0.00 O ATOM 600 CB CYS A 35 -1.571 2.481 5.097 1.00 0.00 C ATOM 601 SG CYS A 35 -1.314 3.189 3.448 1.00 0.00 S ATOM 0 H CYS A 35 -0.017 0.625 5.617 1.00 0.00 H new ATOM 0 HA CYS A 35 0.309 3.457 5.496 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.802 1.419 5.016 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.425 2.957 5.579 1.00 0.00 H new HETATM 606 N NH2 A 36 -0.301 2.428 8.376 1.00 0.00 N TER 609 NH2 A 36