USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=14 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= -0.105 K(o=-0.93,f=-4.7!) USER MOD Set 1.2: A 20 SER OG : rot -120:sc= -0.827 USER MOD Set 2.1: A 1 ARG N :NH3+ -126:sc= -0.116 (180deg=-0.317) USER MOD Set 2.2: A 2 SER OG : rot 180:sc= 0.0929 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.196 USER MOD Single : A 9 LYS NZ :NH3+ 164:sc= -0.012 (180deg=-0.303) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -125:sc= 0.529 USER MOD Single : A 18 LYS NZ :NH3+ 169:sc= -0.0415 (180deg=-0.26) USER MOD Single : A 19 HIS : no HD1:sc= -1.06 X(o=-1.1,f=-1.2) USER MOD Single : A 21 MET CE :methyl -154:sc= -1.85 (180deg=-4.56!) USER MOD Single : A 22 DNP NG :NH3+ -134:sc= 0.53 (180deg=-0.977) USER MOD Single : A 23 TYR OH : rot 180:sc= 0.963 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.0671 USER MOD Single : A 34 THR OG1 : rot 127:sc= -0.35 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -2.781 17.360 -2.444 1.00 1.00 N ATOM 2 CA ARG A 1 -1.882 17.263 -1.246 1.00 1.00 C ATOM 3 C ARG A 1 -2.662 16.302 -0.360 1.00 1.00 C ATOM 4 O ARG A 1 -3.072 16.622 0.737 1.00 1.00 O ATOM 5 CB ARG A 1 -1.731 18.651 -0.555 1.00 1.00 C ATOM 6 CG ARG A 1 -1.055 19.675 -1.502 1.00 1.00 C ATOM 7 CD ARG A 1 -1.005 21.045 -0.793 1.00 1.00 C ATOM 8 NE ARG A 1 -0.323 22.015 -1.707 1.00 1.00 N ATOM 9 CZ ARG A 1 0.736 22.650 -1.299 1.00 1.00 C ATOM 10 NH1 ARG A 1 1.882 22.050 -1.411 1.00 1.00 N ATOM 11 NH2 ARG A 1 0.573 23.842 -0.810 1.00 1.00 N ATOM 0 H1 ARG A 1 -2.240 17.133 -3.303 1.00 1.00 H new ATOM 0 H2 ARG A 1 -3.568 16.688 -2.343 1.00 1.00 H new ATOM 0 H3 ARG A 1 -3.158 18.326 -2.518 1.00 1.00 H new ATOM 0 HA ARG A 1 -0.867 16.938 -1.474 1.00 1.00 H new ATOM 0 HB2 ARG A 1 -2.712 19.020 -0.256 1.00 1.00 H new ATOM 0 HB3 ARG A 1 -1.139 18.546 0.354 1.00 1.00 H new ATOM 0 HG2 ARG A 1 -0.048 19.345 -1.759 1.00 1.00 H new ATOM 0 HG3 ARG A 1 -1.613 19.752 -2.435 1.00 1.00 H new ATOM 0 HD2 ARG A 1 -2.012 21.388 -0.556 1.00 1.00 H new ATOM 0 HD3 ARG A 1 -0.465 20.966 0.150 1.00 1.00 H new ATOM 0 HE ARG A 1 -0.687 22.177 -2.646 1.00 1.00 H new ATOM 0 HH11 ARG A 1 1.930 21.112 -1.808 1.00 1.00 H new ATOM 0 HH12 ARG A 1 2.734 22.517 -1.102 1.00 1.00 H new ATOM 0 HH21 ARG A 1 -0.361 24.248 -0.757 1.00 1.00 H new ATOM 0 HH22 ARG A 1 1.379 24.372 -0.479 1.00 1.00 H new ATOM 27 N SER A 2 -2.844 15.134 -0.900 1.00 1.00 N ATOM 28 CA SER A 2 -3.598 14.075 -0.193 1.00 1.00 C ATOM 29 C SER A 2 -3.061 12.712 -0.627 1.00 1.00 C ATOM 30 O SER A 2 -2.455 12.594 -1.674 1.00 1.00 O ATOM 31 CB SER A 2 -5.091 14.341 -0.571 1.00 1.00 C ATOM 32 OG SER A 2 -5.049 15.110 -1.786 1.00 1.00 O ATOM 0 H SER A 2 -2.494 14.866 -1.820 1.00 1.00 H new ATOM 0 HA SER A 2 -3.496 14.082 0.892 1.00 1.00 H new ATOM 0 HB2 SER A 2 -5.631 13.406 -0.717 1.00 1.00 H new ATOM 0 HB3 SER A 2 -5.605 14.886 0.221 1.00 1.00 H new ATOM 0 HG SER A 2 -5.963 15.310 -2.079 1.00 1.00 H new ATOM 38 N CYS A 3 -3.309 11.743 0.203 1.00 1.00 N ATOM 39 CA CYS A 3 -2.862 10.344 -0.051 1.00 1.00 C ATOM 40 C CYS A 3 -4.052 9.428 0.219 1.00 1.00 C ATOM 41 O CYS A 3 -4.358 9.211 1.375 1.00 1.00 O ATOM 42 CB CYS A 3 -1.688 10.042 0.892 1.00 1.00 C ATOM 43 SG CYS A 3 -0.010 10.273 0.258 1.00 1.00 S ATOM 0 H CYS A 3 -3.820 11.865 1.077 1.00 1.00 H new ATOM 0 HA CYS A 3 -2.525 10.193 -1.077 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -1.800 10.669 1.777 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -1.781 9.007 1.221 1.00 1.00 H new ATOM 48 N ILE A 4 -4.680 8.936 -0.817 1.00 1.00 N ATOM 49 CA ILE A 4 -5.851 8.035 -0.642 1.00 1.00 C ATOM 50 C ILE A 4 -5.464 6.686 -1.237 1.00 1.00 C ATOM 51 O ILE A 4 -4.856 6.609 -2.291 1.00 1.00 O ATOM 52 CB ILE A 4 -7.105 8.639 -1.390 1.00 1.00 C ATOM 53 CG1 ILE A 4 -6.984 8.632 -2.960 1.00 1.00 C ATOM 54 CG2 ILE A 4 -7.345 10.090 -0.924 1.00 1.00 C ATOM 55 CD1 ILE A 4 -7.535 7.300 -3.542 1.00 1.00 C ATOM 0 H ILE A 4 -4.426 9.124 -1.787 1.00 1.00 H new ATOM 0 HA ILE A 4 -6.116 7.925 0.410 1.00 1.00 H new ATOM 0 HB ILE A 4 -7.942 7.991 -1.131 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -7.536 9.474 -3.377 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -5.941 8.759 -3.251 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -8.211 10.500 -1.444 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -7.527 10.102 0.151 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -6.466 10.695 -1.149 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -7.444 7.312 -4.628 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -6.964 6.463 -3.139 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -8.584 7.189 -3.267 1.00 1.00 H new ATOM 67 N ASP A 5 -5.832 5.673 -0.519 1.00 1.00 N ATOM 68 CA ASP A 5 -5.594 4.267 -0.859 1.00 1.00 C ATOM 69 C ASP A 5 -6.700 3.813 -1.825 1.00 1.00 C ATOM 70 O ASP A 5 -7.744 4.431 -1.920 1.00 1.00 O ATOM 71 CB ASP A 5 -5.640 3.496 0.449 1.00 1.00 C ATOM 72 CG ASP A 5 -4.703 4.151 1.461 1.00 1.00 C ATOM 73 OD1 ASP A 5 -4.887 5.292 1.843 1.00 1.00 O ATOM 74 OD2 ASP A 5 -3.794 3.459 1.833 1.00 1.00 O ATOM 0 H ASP A 5 -6.330 5.786 0.364 1.00 1.00 H new ATOM 0 HA ASP A 5 -4.634 4.103 -1.348 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -6.658 3.480 0.838 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -5.346 2.460 0.283 1.00 1.00 H new ATOM 79 N THR A 6 -6.430 2.747 -2.509 1.00 1.00 N ATOM 80 CA THR A 6 -7.384 2.160 -3.492 1.00 1.00 C ATOM 81 C THR A 6 -7.401 0.650 -3.276 1.00 1.00 C ATOM 82 O THR A 6 -7.789 -0.108 -4.146 1.00 1.00 O ATOM 83 CB THR A 6 -6.874 2.498 -4.900 1.00 1.00 C ATOM 84 OG1 THR A 6 -5.530 2.012 -4.933 1.00 1.00 O ATOM 85 CG2 THR A 6 -6.669 4.007 -5.085 1.00 1.00 C ATOM 0 H THR A 6 -5.552 2.234 -2.427 1.00 1.00 H new ATOM 0 HA THR A 6 -8.393 2.554 -3.370 1.00 1.00 H new ATOM 0 HB THR A 6 -7.576 2.097 -5.632 1.00 1.00 H new ATOM 0 HG1 THR A 6 -5.138 2.194 -5.813 1.00 1.00 H new ATOM 0 HG21 THR A 6 -6.308 4.204 -6.094 1.00 1.00 H new ATOM 0 HG22 THR A 6 -7.616 4.524 -4.931 1.00 1.00 H new ATOM 0 HG23 THR A 6 -5.937 4.366 -4.361 1.00 1.00 H new ATOM 93 N ILE A 7 -6.972 0.255 -2.113 1.00 1.00 N ATOM 94 CA ILE A 7 -6.926 -1.206 -1.804 1.00 1.00 C ATOM 95 C ILE A 7 -7.566 -1.558 -0.450 1.00 1.00 C ATOM 96 O ILE A 7 -7.643 -0.710 0.416 1.00 1.00 O ATOM 97 CB ILE A 7 -5.422 -1.520 -1.901 1.00 1.00 C ATOM 98 CG1 ILE A 7 -5.067 -2.984 -1.749 1.00 1.00 C ATOM 99 CG2 ILE A 7 -4.704 -0.782 -0.777 1.00 1.00 C ATOM 100 CD1 ILE A 7 -5.453 -3.779 -3.012 1.00 1.00 C ATOM 0 H ILE A 7 -6.653 0.871 -1.366 1.00 1.00 H new ATOM 0 HA ILE A 7 -7.519 -1.815 -2.486 1.00 1.00 H new ATOM 0 HB ILE A 7 -5.120 -1.210 -2.902 1.00 1.00 H new ATOM 0 HG12 ILE A 7 -3.998 -3.085 -1.564 1.00 1.00 H new ATOM 0 HG13 ILE A 7 -5.582 -3.399 -0.882 1.00 1.00 H new ATOM 0 HG21 ILE A 7 -3.636 -0.992 -0.828 1.00 1.00 H new ATOM 0 HG22 ILE A 7 -4.869 0.290 -0.882 1.00 1.00 H new ATOM 0 HG23 ILE A 7 -5.094 -1.116 0.185 1.00 1.00 H new ATOM 0 HD11 ILE A 7 -5.188 -4.828 -2.877 1.00 1.00 H new ATOM 0 HD12 ILE A 7 -6.527 -3.695 -3.181 1.00 1.00 H new ATOM 0 HD13 ILE A 7 -4.918 -3.377 -3.873 1.00 1.00 H new ATOM 112 N PRO A 8 -8.014 -2.782 -0.277 1.00 1.00 N ATOM 113 CA PRO A 8 -8.036 -3.513 1.016 1.00 1.00 C ATOM 114 C PRO A 8 -6.681 -3.654 1.663 1.00 1.00 C ATOM 115 O PRO A 8 -5.829 -4.332 1.127 1.00 1.00 O ATOM 116 CB PRO A 8 -8.673 -4.888 0.721 1.00 1.00 C ATOM 117 CG PRO A 8 -8.194 -5.073 -0.730 1.00 1.00 C ATOM 118 CD PRO A 8 -8.592 -3.716 -1.289 1.00 1.00 C ATOM 0 HA PRO A 8 -8.614 -2.945 1.746 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -8.310 -5.671 1.387 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -9.760 -4.875 0.807 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -7.122 -5.258 -0.799 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -8.693 -5.899 -1.236 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -8.179 -3.547 -2.283 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -9.674 -3.610 -1.371 1.00 1.00 H new ATOM 126 N LYS A 9 -6.506 -3.015 2.793 1.00 1.00 N ATOM 127 CA LYS A 9 -5.212 -3.088 3.543 1.00 1.00 C ATOM 128 C LYS A 9 -4.784 -4.541 3.589 1.00 1.00 C ATOM 129 O LYS A 9 -3.625 -4.872 3.642 1.00 1.00 O ATOM 130 CB LYS A 9 -5.433 -2.571 4.973 1.00 1.00 C ATOM 131 CG LYS A 9 -4.106 -2.578 5.787 1.00 1.00 C ATOM 132 CD LYS A 9 -3.851 -3.909 6.531 1.00 1.00 C ATOM 133 CE LYS A 9 -2.361 -3.932 6.967 1.00 1.00 C ATOM 134 NZ LYS A 9 -2.045 -2.716 7.798 1.00 1.00 N ATOM 0 H LYS A 9 -7.218 -2.435 3.236 1.00 1.00 H new ATOM 0 HA LYS A 9 -4.446 -2.483 3.057 1.00 1.00 H new ATOM 0 HB2 LYS A 9 -5.836 -1.559 4.938 1.00 1.00 H new ATOM 0 HB3 LYS A 9 -6.174 -3.192 5.476 1.00 1.00 H new ATOM 0 HG2 LYS A 9 -3.273 -2.382 5.112 1.00 1.00 H new ATOM 0 HG3 LYS A 9 -4.128 -1.764 6.511 1.00 1.00 H new ATOM 0 HD2 LYS A 9 -4.504 -3.992 7.400 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -4.072 -4.757 5.883 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -2.156 -4.836 7.540 1.00 1.00 H new ATOM 0 HE3 LYS A 9 -1.717 -3.958 6.088 1.00 1.00 H new ATOM 0 HZ1 LYS A 9 -1.149 -2.865 8.305 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 -1.958 -1.885 7.179 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 -2.809 -2.557 8.485 1.00 1.00 H new ATOM 148 N SER A 10 -5.782 -5.368 3.585 1.00 1.00 N ATOM 149 CA SER A 10 -5.594 -6.845 3.629 1.00 1.00 C ATOM 150 C SER A 10 -4.511 -7.265 2.603 1.00 1.00 C ATOM 151 O SER A 10 -3.669 -8.104 2.854 1.00 1.00 O ATOM 152 CB SER A 10 -6.964 -7.499 3.315 1.00 1.00 C ATOM 153 OG SER A 10 -6.892 -8.794 3.897 1.00 1.00 O ATOM 0 H SER A 10 -6.758 -5.074 3.552 1.00 1.00 H new ATOM 0 HA SER A 10 -5.252 -7.173 4.611 1.00 1.00 H new ATOM 0 HB2 SER A 10 -7.785 -6.920 3.739 1.00 1.00 H new ATOM 0 HB3 SER A 10 -7.137 -7.558 2.240 1.00 1.00 H new ATOM 0 HG SER A 10 -7.733 -9.271 3.738 1.00 1.00 H new ATOM 159 N ARG A 11 -4.543 -6.641 1.449 1.00 1.00 N ATOM 160 CA ARG A 11 -3.538 -6.984 0.402 1.00 1.00 C ATOM 161 C ARG A 11 -2.212 -6.314 0.727 1.00 1.00 C ATOM 162 O ARG A 11 -1.149 -6.715 0.297 1.00 1.00 O ATOM 163 CB ARG A 11 -4.036 -6.467 -0.943 1.00 1.00 C ATOM 164 CG ARG A 11 -3.360 -7.272 -2.063 1.00 1.00 C ATOM 165 CD ARG A 11 -3.856 -8.735 -2.000 1.00 1.00 C ATOM 166 NE ARG A 11 -2.916 -9.556 -2.835 1.00 1.00 N ATOM 167 CZ ARG A 11 -3.336 -10.218 -3.879 1.00 1.00 C ATOM 168 NH1 ARG A 11 -4.087 -11.259 -3.673 1.00 1.00 N ATOM 169 NH2 ARG A 11 -2.984 -9.796 -5.056 1.00 1.00 N ATOM 0 H ARG A 11 -5.215 -5.918 1.192 1.00 1.00 H new ATOM 0 HA ARG A 11 -3.400 -8.065 0.366 1.00 1.00 H new ATOM 0 HB2 ARG A 11 -5.120 -6.566 -1.008 1.00 1.00 H new ATOM 0 HB3 ARG A 11 -3.806 -5.407 -1.049 1.00 1.00 H new ATOM 0 HG2 ARG A 11 -3.595 -6.836 -3.034 1.00 1.00 H new ATOM 0 HG3 ARG A 11 -2.276 -7.237 -1.951 1.00 1.00 H new ATOM 0 HD2 ARG A 11 -3.870 -9.093 -0.971 1.00 1.00 H new ATOM 0 HD3 ARG A 11 -4.875 -8.813 -2.378 1.00 1.00 H new ATOM 0 HE ARG A 11 -1.929 -9.597 -2.581 1.00 1.00 H new ATOM 0 HH11 ARG A 11 -4.329 -11.533 -2.721 1.00 1.00 H new ATOM 0 HH12 ARG A 11 -4.435 -11.802 -4.464 1.00 1.00 H new ATOM 0 HH21 ARG A 11 -2.395 -8.968 -5.146 1.00 1.00 H new ATOM 0 HH22 ARG A 11 -3.297 -10.293 -5.890 1.00 1.00 H new ATOM 183 N CYS A 12 -2.342 -5.297 1.509 1.00 1.00 N ATOM 184 CA CYS A 12 -1.192 -4.482 1.964 1.00 1.00 C ATOM 185 C CYS A 12 -0.864 -4.970 3.368 1.00 1.00 C ATOM 186 O CYS A 12 -0.496 -4.221 4.253 1.00 1.00 O ATOM 187 CB CYS A 12 -1.693 -3.100 1.929 1.00 1.00 C ATOM 188 SG CYS A 12 -2.600 -2.698 0.423 1.00 1.00 S ATOM 0 H CYS A 12 -3.241 -4.979 1.871 1.00 1.00 H new ATOM 0 HA CYS A 12 -0.282 -4.552 1.367 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -2.343 -2.936 2.789 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -0.851 -2.415 2.030 1.00 1.00 H new ATOM 193 N THR A 13 -1.019 -6.261 3.500 1.00 1.00 N ATOM 194 CA THR A 13 -0.743 -6.913 4.800 1.00 1.00 C ATOM 195 C THR A 13 0.745 -6.741 5.016 1.00 1.00 C ATOM 196 O THR A 13 1.487 -6.466 4.094 1.00 1.00 O ATOM 197 CB THR A 13 -1.194 -8.420 4.716 1.00 1.00 C ATOM 198 OG1 THR A 13 -0.625 -9.075 5.841 1.00 1.00 O ATOM 199 CG2 THR A 13 -0.668 -9.156 3.497 1.00 1.00 C ATOM 0 H THR A 13 -1.326 -6.889 2.757 1.00 1.00 H new ATOM 0 HA THR A 13 -1.287 -6.484 5.641 1.00 1.00 H new ATOM 0 HB THR A 13 -2.283 -8.431 4.672 1.00 1.00 H new ATOM 0 HG1 THR A 13 -0.094 -9.841 5.539 1.00 1.00 H new ATOM 0 HG21 THR A 13 -1.023 -10.186 3.513 1.00 1.00 H new ATOM 0 HG22 THR A 13 -1.025 -8.663 2.593 1.00 1.00 H new ATOM 0 HG23 THR A 13 0.422 -9.147 3.509 1.00 1.00 H new ATOM 207 N ALA A 14 1.129 -6.912 6.239 1.00 1.00 N ATOM 208 CA ALA A 14 2.553 -6.777 6.653 1.00 1.00 C ATOM 209 C ALA A 14 3.435 -7.484 5.636 1.00 1.00 C ATOM 210 O ALA A 14 4.521 -7.061 5.294 1.00 1.00 O ATOM 211 CB ALA A 14 2.716 -7.408 8.044 1.00 1.00 C ATOM 0 H ALA A 14 0.495 -7.149 7.002 1.00 1.00 H new ATOM 0 HA ALA A 14 2.846 -5.728 6.698 1.00 1.00 H new ATOM 0 HB1 ALA A 14 3.754 -7.319 8.365 1.00 1.00 H new ATOM 0 HB2 ALA A 14 2.071 -6.892 8.755 1.00 1.00 H new ATOM 0 HB3 ALA A 14 2.439 -8.461 8.000 1.00 1.00 H new ATOM 217 N PHE A 15 2.872 -8.561 5.182 1.00 1.00 N ATOM 218 CA PHE A 15 3.552 -9.431 4.181 1.00 1.00 C ATOM 219 C PHE A 15 3.850 -8.713 2.861 1.00 1.00 C ATOM 220 O PHE A 15 4.911 -8.866 2.284 1.00 1.00 O ATOM 221 CB PHE A 15 2.662 -10.653 3.867 1.00 1.00 C ATOM 222 CG PHE A 15 1.946 -11.235 5.105 1.00 1.00 C ATOM 223 CD1 PHE A 15 2.408 -11.065 6.403 1.00 1.00 C ATOM 224 CD2 PHE A 15 0.789 -11.964 4.904 1.00 1.00 C ATOM 225 CE1 PHE A 15 1.728 -11.612 7.468 1.00 1.00 C ATOM 226 CE2 PHE A 15 0.106 -12.513 5.966 1.00 1.00 C ATOM 227 CZ PHE A 15 0.575 -12.339 7.251 1.00 1.00 C ATOM 0 H PHE A 15 1.948 -8.886 5.467 1.00 1.00 H new ATOM 0 HA PHE A 15 4.502 -9.727 4.627 1.00 1.00 H new ATOM 0 HB2 PHE A 15 1.914 -10.366 3.128 1.00 1.00 H new ATOM 0 HB3 PHE A 15 3.276 -11.432 3.414 1.00 1.00 H new ATOM 0 HD1 PHE A 15 3.310 -10.498 6.579 1.00 1.00 H new ATOM 0 HD2 PHE A 15 0.416 -12.105 3.900 1.00 1.00 H new ATOM 0 HE1 PHE A 15 2.097 -11.472 8.473 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -0.797 -13.080 5.793 1.00 1.00 H new ATOM 0 HZ PHE A 15 0.042 -12.770 8.085 1.00 1.00 H new ATOM 237 N GLN A 16 2.897 -7.926 2.433 1.00 1.00 N ATOM 238 CA GLN A 16 3.057 -7.184 1.132 1.00 1.00 C ATOM 239 C GLN A 16 3.454 -5.727 1.317 1.00 1.00 C ATOM 240 O GLN A 16 3.907 -5.080 0.394 1.00 1.00 O ATOM 241 CB GLN A 16 1.712 -7.298 0.370 1.00 1.00 C ATOM 242 CG GLN A 16 1.142 -8.718 0.602 1.00 1.00 C ATOM 243 CD GLN A 16 0.630 -9.416 -0.656 1.00 1.00 C ATOM 244 OE1 GLN A 16 -0.464 -9.233 -1.158 1.00 1.00 O ATOM 245 NE2 GLN A 16 1.410 -10.265 -1.226 1.00 1.00 N ATOM 0 H GLN A 16 2.016 -7.761 2.921 1.00 1.00 H new ATOM 0 HA GLN A 16 3.874 -7.632 0.566 1.00 1.00 H new ATOM 0 HB2 GLN A 16 1.009 -6.544 0.725 1.00 1.00 H new ATOM 0 HB3 GLN A 16 1.862 -7.118 -0.695 1.00 1.00 H new ATOM 0 HG2 GLN A 16 1.918 -9.336 1.053 1.00 1.00 H new ATOM 0 HG3 GLN A 16 0.326 -8.654 1.322 1.00 1.00 H new ATOM 0 HE21 GLN A 16 2.335 -10.448 -0.838 1.00 1.00 H new ATOM 0 HE22 GLN A 16 1.103 -10.755 -2.066 1.00 1.00 H new ATOM 254 N CYS A 17 3.270 -5.262 2.508 1.00 1.00 N ATOM 255 CA CYS A 17 3.621 -3.837 2.840 1.00 1.00 C ATOM 256 C CYS A 17 5.144 -3.640 2.739 1.00 1.00 C ATOM 257 O CYS A 17 5.691 -2.569 2.553 1.00 1.00 O ATOM 258 CB CYS A 17 3.135 -3.534 4.254 1.00 1.00 C ATOM 259 SG CYS A 17 3.156 -1.821 4.852 1.00 1.00 S ATOM 0 H CYS A 17 2.888 -5.801 3.285 1.00 1.00 H new ATOM 0 HA CYS A 17 3.141 -3.156 2.137 1.00 1.00 H new ATOM 0 HB2 CYS A 17 2.110 -3.896 4.333 1.00 1.00 H new ATOM 0 HB3 CYS A 17 3.737 -4.128 4.942 1.00 1.00 H new ATOM 264 N LYS A 18 5.816 -4.739 2.872 1.00 1.00 N ATOM 265 CA LYS A 18 7.311 -4.685 2.786 1.00 1.00 C ATOM 266 C LYS A 18 7.794 -5.398 1.511 1.00 1.00 C ATOM 267 O LYS A 18 8.938 -5.248 1.139 1.00 1.00 O ATOM 268 CB LYS A 18 7.875 -5.340 4.089 1.00 1.00 C ATOM 269 CG LYS A 18 9.393 -5.011 4.295 1.00 1.00 C ATOM 270 CD LYS A 18 10.283 -6.174 3.776 1.00 1.00 C ATOM 271 CE LYS A 18 11.788 -5.844 3.898 1.00 1.00 C ATOM 272 NZ LYS A 18 12.138 -5.494 5.315 1.00 1.00 N ATOM 0 H LYS A 18 5.414 -5.662 3.034 1.00 1.00 H new ATOM 0 HA LYS A 18 7.672 -3.659 2.717 1.00 1.00 H new ATOM 0 HB2 LYS A 18 7.306 -4.986 4.949 1.00 1.00 H new ATOM 0 HB3 LYS A 18 7.741 -6.421 4.040 1.00 1.00 H new ATOM 0 HG2 LYS A 18 9.645 -4.091 3.768 1.00 1.00 H new ATOM 0 HG3 LYS A 18 9.592 -4.838 5.353 1.00 1.00 H new ATOM 0 HD2 LYS A 18 10.063 -7.080 4.341 1.00 1.00 H new ATOM 0 HD3 LYS A 18 10.040 -6.381 2.734 1.00 1.00 H new ATOM 0 HE2 LYS A 18 12.381 -6.698 3.571 1.00 1.00 H new ATOM 0 HE3 LYS A 18 12.038 -5.012 3.240 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 13.172 -5.458 5.418 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 11.734 -4.566 5.553 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 11.751 -6.215 5.956 1.00 1.00 H new ATOM 286 N HIS A 19 6.921 -6.139 0.870 1.00 1.00 N ATOM 287 CA HIS A 19 7.312 -6.879 -0.377 1.00 1.00 C ATOM 288 C HIS A 19 6.481 -6.684 -1.667 1.00 1.00 C ATOM 289 O HIS A 19 7.004 -6.891 -2.743 1.00 1.00 O ATOM 290 CB HIS A 19 7.337 -8.373 -0.029 1.00 1.00 C ATOM 291 CG HIS A 19 8.385 -8.639 1.042 1.00 1.00 C ATOM 292 ND1 HIS A 19 9.647 -8.544 0.775 1.00 1.00 N ATOM 293 CD2 HIS A 19 8.197 -8.997 2.351 1.00 1.00 C ATOM 294 CE1 HIS A 19 10.177 -8.847 1.925 1.00 1.00 C ATOM 295 NE2 HIS A 19 9.368 -9.128 2.915 1.00 1.00 N ATOM 0 H HIS A 19 5.950 -6.265 1.157 1.00 1.00 H new ATOM 0 HA HIS A 19 8.272 -6.443 -0.651 1.00 1.00 H new ATOM 0 HB2 HIS A 19 6.355 -8.689 0.324 1.00 1.00 H new ATOM 0 HB3 HIS A 19 7.559 -8.959 -0.921 1.00 1.00 H new ATOM 0 HD2 HIS A 19 7.243 -9.146 2.834 1.00 1.00 H new ATOM 0 HE1 HIS A 19 11.249 -8.866 2.058 1.00 1.00 H new ATOM 0 HE2 HIS A 19 9.593 -9.383 3.877 1.00 1.00 H new ATOM 303 N SER A 20 5.238 -6.303 -1.604 1.00 1.00 N ATOM 304 CA SER A 20 4.470 -6.139 -2.892 1.00 1.00 C ATOM 305 C SER A 20 4.356 -4.707 -3.419 1.00 1.00 C ATOM 306 O SER A 20 3.330 -4.057 -3.279 1.00 1.00 O ATOM 307 CB SER A 20 3.086 -6.691 -2.695 1.00 1.00 C ATOM 308 OG SER A 20 3.297 -7.971 -2.103 1.00 1.00 O ATOM 0 H SER A 20 4.722 -6.100 -0.748 1.00 1.00 H new ATOM 0 HA SER A 20 5.042 -6.680 -3.646 1.00 1.00 H new ATOM 0 HB2 SER A 20 2.490 -6.047 -2.048 1.00 1.00 H new ATOM 0 HB3 SER A 20 2.553 -6.774 -3.642 1.00 1.00 H new ATOM 0 HG SER A 20 2.916 -8.665 -2.680 1.00 1.00 H new ATOM 314 N MET A 21 5.416 -4.252 -4.026 1.00 1.00 N ATOM 315 CA MET A 21 5.428 -2.869 -4.590 1.00 1.00 C ATOM 316 C MET A 21 4.462 -2.755 -5.787 1.00 1.00 C ATOM 317 O MET A 21 4.809 -2.774 -6.951 1.00 1.00 O ATOM 318 CB MET A 21 6.869 -2.527 -5.039 1.00 1.00 C ATOM 319 CG MET A 21 7.775 -2.335 -3.811 1.00 1.00 C ATOM 320 SD MET A 21 7.125 -1.294 -2.480 1.00 1.00 S ATOM 321 CE MET A 21 6.538 0.104 -3.470 1.00 1.00 C ATOM 0 H MET A 21 6.279 -4.779 -4.157 1.00 1.00 H new ATOM 0 HA MET A 21 5.098 -2.167 -3.824 1.00 1.00 H new ATOM 0 HB2 MET A 21 7.261 -3.326 -5.668 1.00 1.00 H new ATOM 0 HB3 MET A 21 6.864 -1.619 -5.642 1.00 1.00 H new ATOM 0 HG2 MET A 21 8.000 -3.318 -3.396 1.00 1.00 H new ATOM 0 HG3 MET A 21 8.719 -1.908 -4.148 1.00 1.00 H new ATOM 0 HE1 MET A 21 6.535 1.007 -2.859 1.00 1.00 H new ATOM 0 HE2 MET A 21 7.199 0.247 -4.325 1.00 1.00 H new ATOM 0 HE3 MET A 21 5.527 -0.099 -3.823 1.00 1.00 H new HETATM 331 N DNP A 22 3.220 -2.675 -5.433 1.00 1.00 N HETATM 332 CA DNP A 22 2.072 -2.546 -6.380 1.00 1.00 C HETATM 333 CB DNP A 22 1.641 -3.939 -6.918 1.00 1.00 C HETATM 334 NG DNP A 22 2.822 -4.629 -7.546 1.00 1.00 N HETATM 335 C DNP A 22 1.014 -1.953 -5.456 1.00 1.00 C HETATM 336 O DNP A 22 0.478 -0.890 -5.704 1.00 1.00 O HETATM 0 HG3 DNP A 22 2.546 -5.027 -8.444 1.00 1.00 H new HETATM 0 HG2 DNP A 22 3.573 -3.954 -7.690 1.00 1.00 H new HETATM 0 HG1 DNP A 22 3.148 -5.374 -6.930 1.00 1.00 H new HETATM 0 HB3 DNP A 22 1.243 -4.546 -6.105 1.00 1.00 H new HETATM 0 HB2 DNP A 22 0.842 -3.825 -7.651 1.00 1.00 H new HETATM 0 HA DNP A 22 2.274 -1.953 -7.272 1.00 1.00 H new ATOM 344 N TYR A 23 0.763 -2.667 -4.374 1.00 1.00 N ATOM 345 CA TYR A 23 -0.260 -2.164 -3.407 1.00 1.00 C ATOM 346 C TYR A 23 0.544 -1.076 -2.673 1.00 1.00 C ATOM 347 O TYR A 23 0.185 0.084 -2.589 1.00 1.00 O ATOM 348 CB TYR A 23 -0.694 -3.344 -2.448 1.00 1.00 C ATOM 349 CG TYR A 23 -0.693 -4.710 -3.184 1.00 1.00 C ATOM 350 CD1 TYR A 23 -1.243 -4.857 -4.444 1.00 1.00 C ATOM 351 CD2 TYR A 23 -0.141 -5.829 -2.584 1.00 1.00 C ATOM 352 CE1 TYR A 23 -1.246 -6.077 -5.087 1.00 1.00 C ATOM 353 CE2 TYR A 23 -0.142 -7.046 -3.231 1.00 1.00 C ATOM 354 CZ TYR A 23 -0.694 -7.181 -4.483 1.00 1.00 C ATOM 355 OH TYR A 23 -0.705 -8.406 -5.117 1.00 1.00 O ATOM 0 H TYR A 23 1.211 -3.550 -4.129 1.00 1.00 H new ATOM 0 HA TYR A 23 -1.187 -1.790 -3.841 1.00 1.00 H new ATOM 0 HB2 TYR A 23 -0.016 -3.389 -1.596 1.00 1.00 H new ATOM 0 HB3 TYR A 23 -1.690 -3.144 -2.052 1.00 1.00 H new ATOM 0 HD1 TYR A 23 -1.679 -3.999 -4.934 1.00 1.00 H new ATOM 0 HD2 TYR A 23 0.295 -5.747 -1.599 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -1.684 -6.165 -6.070 1.00 1.00 H new ATOM 0 HE2 TYR A 23 0.297 -7.906 -2.748 1.00 1.00 H new ATOM 0 HH TYR A 23 -0.271 -9.074 -4.546 1.00 1.00 H new ATOM 365 N ARG A 24 1.668 -1.541 -2.193 1.00 1.00 N ATOM 366 CA ARG A 24 2.696 -0.763 -1.428 1.00 1.00 C ATOM 367 C ARG A 24 3.334 0.335 -2.303 1.00 1.00 C ATOM 368 O ARG A 24 4.320 0.945 -1.941 1.00 1.00 O ATOM 369 CB ARG A 24 3.750 -1.770 -1.007 1.00 1.00 C ATOM 370 CG ARG A 24 4.132 -1.683 0.404 1.00 1.00 C ATOM 371 CD ARG A 24 4.778 -0.374 0.857 1.00 1.00 C ATOM 372 NE ARG A 24 5.861 -0.036 -0.094 1.00 1.00 N ATOM 373 CZ ARG A 24 7.087 -0.014 0.292 1.00 1.00 C ATOM 374 NH1 ARG A 24 7.634 -1.164 0.533 1.00 1.00 N ATOM 375 NH2 ARG A 24 7.658 1.147 0.405 1.00 1.00 N ATOM 0 H ARG A 24 1.936 -2.518 -2.313 1.00 1.00 H new ATOM 0 HA ARG A 24 2.244 -0.260 -0.573 1.00 1.00 H new ATOM 0 HB2 ARG A 24 3.379 -2.774 -1.210 1.00 1.00 H new ATOM 0 HB3 ARG A 24 4.639 -1.628 -1.622 1.00 1.00 H new ATOM 0 HG2 ARG A 24 3.241 -1.851 1.009 1.00 1.00 H new ATOM 0 HG3 ARG A 24 4.823 -2.497 0.621 1.00 1.00 H new ATOM 0 HD2 ARG A 24 4.037 0.425 0.887 1.00 1.00 H new ATOM 0 HD3 ARG A 24 5.177 -0.477 1.866 1.00 1.00 H new ATOM 0 HE ARG A 24 5.632 0.181 -1.064 1.00 1.00 H new ATOM 0 HH11 ARG A 24 7.094 -2.021 0.413 1.00 1.00 H new ATOM 0 HH12 ARG A 24 8.605 -1.212 0.842 1.00 1.00 H new ATOM 0 HH21 ARG A 24 7.135 1.996 0.190 1.00 1.00 H new ATOM 0 HH22 ARG A 24 8.630 1.210 0.708 1.00 1.00 H new ATOM 389 N LEU A 25 2.761 0.564 -3.438 1.00 1.00 N ATOM 390 CA LEU A 25 3.270 1.586 -4.388 1.00 1.00 C ATOM 391 C LEU A 25 2.380 2.805 -4.381 1.00 1.00 C ATOM 392 O LEU A 25 2.721 3.869 -3.900 1.00 1.00 O ATOM 393 CB LEU A 25 3.293 0.877 -5.734 1.00 1.00 C ATOM 394 CG LEU A 25 3.869 1.750 -6.884 1.00 1.00 C ATOM 395 CD1 LEU A 25 5.287 2.252 -6.544 1.00 1.00 C ATOM 396 CD2 LEU A 25 3.950 0.885 -8.165 1.00 1.00 C ATOM 0 H LEU A 25 1.930 0.069 -3.762 1.00 1.00 H new ATOM 0 HA LEU A 25 4.260 1.960 -4.128 1.00 1.00 H new ATOM 0 HB2 LEU A 25 3.887 -0.033 -5.647 1.00 1.00 H new ATOM 0 HB3 LEU A 25 2.279 0.572 -5.993 1.00 1.00 H new ATOM 0 HG LEU A 25 3.217 2.612 -7.028 1.00 1.00 H new ATOM 0 HD11 LEU A 25 5.665 2.860 -7.366 1.00 1.00 H new ATOM 0 HD12 LEU A 25 5.252 2.853 -5.635 1.00 1.00 H new ATOM 0 HD13 LEU A 25 5.948 1.399 -6.390 1.00 1.00 H new ATOM 0 HD21 LEU A 25 4.353 1.483 -8.983 1.00 1.00 H new ATOM 0 HD22 LEU A 25 4.601 0.030 -7.986 1.00 1.00 H new ATOM 0 HD23 LEU A 25 2.953 0.533 -8.430 1.00 1.00 H new ATOM 408 N SER A 26 1.230 2.612 -4.948 1.00 1.00 N ATOM 409 CA SER A 26 0.254 3.725 -5.006 1.00 1.00 C ATOM 410 C SER A 26 -1.120 3.242 -4.621 1.00 1.00 C ATOM 411 O SER A 26 -2.075 3.941 -4.897 1.00 1.00 O ATOM 412 CB SER A 26 0.221 4.296 -6.430 1.00 1.00 C ATOM 413 OG SER A 26 1.550 4.735 -6.682 1.00 1.00 O ATOM 0 H SER A 26 0.924 1.736 -5.372 1.00 1.00 H new ATOM 0 HA SER A 26 0.559 4.501 -4.304 1.00 1.00 H new ATOM 0 HB2 SER A 26 -0.088 3.540 -7.151 1.00 1.00 H new ATOM 0 HB3 SER A 26 -0.488 5.120 -6.508 1.00 1.00 H new ATOM 0 HG SER A 26 1.604 5.114 -7.584 1.00 1.00 H new ATOM 419 N PHE A 27 -1.220 2.086 -4.010 1.00 1.00 N ATOM 420 CA PHE A 27 -2.626 1.677 -3.653 1.00 1.00 C ATOM 421 C PHE A 27 -2.865 1.745 -2.160 1.00 1.00 C ATOM 422 O PHE A 27 -3.952 2.105 -1.770 1.00 1.00 O ATOM 423 CB PHE A 27 -2.987 0.230 -4.058 1.00 1.00 C ATOM 424 CG PHE A 27 -2.647 -0.136 -5.511 1.00 1.00 C ATOM 425 CD1 PHE A 27 -2.371 0.802 -6.491 1.00 1.00 C ATOM 426 CD2 PHE A 27 -2.617 -1.478 -5.845 1.00 1.00 C ATOM 427 CE1 PHE A 27 -2.062 0.391 -7.771 1.00 1.00 C ATOM 428 CE2 PHE A 27 -2.310 -1.887 -7.118 1.00 1.00 C ATOM 429 CZ PHE A 27 -2.034 -0.951 -8.078 1.00 1.00 C ATOM 0 H PHE A 27 -0.463 1.450 -3.757 1.00 1.00 H new ATOM 0 HA PHE A 27 -3.243 2.383 -4.208 1.00 1.00 H new ATOM 0 HB2 PHE A 27 -2.466 -0.459 -3.393 1.00 1.00 H new ATOM 0 HB3 PHE A 27 -4.055 0.079 -3.900 1.00 1.00 H new ATOM 0 HD1 PHE A 27 -2.398 1.855 -6.253 1.00 1.00 H new ATOM 0 HD2 PHE A 27 -2.839 -2.217 -5.090 1.00 1.00 H new ATOM 0 HE1 PHE A 27 -1.842 1.123 -8.534 1.00 1.00 H new ATOM 0 HE2 PHE A 27 -2.286 -2.939 -7.361 1.00 1.00 H new ATOM 0 HZ PHE A 27 -1.793 -1.267 -9.082 1.00 1.00 H new ATOM 439 N CYS A 28 -1.902 1.430 -1.345 1.00 1.00 N ATOM 440 CA CYS A 28 -2.173 1.495 0.127 1.00 1.00 C ATOM 441 C CYS A 28 -1.389 2.719 0.649 1.00 1.00 C ATOM 442 O CYS A 28 -0.659 2.665 1.630 1.00 1.00 O ATOM 443 CB CYS A 28 -1.658 0.191 0.770 1.00 1.00 C ATOM 444 SG CYS A 28 -1.391 -1.251 -0.301 1.00 1.00 S ATOM 0 H CYS A 28 -0.963 1.138 -1.616 1.00 1.00 H new ATOM 0 HA CYS A 28 -3.232 1.595 0.363 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -0.714 0.416 1.266 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -2.366 -0.099 1.547 1.00 1.00 H new ATOM 449 N ARG A 29 -1.604 3.793 -0.070 1.00 1.00 N ATOM 450 CA ARG A 29 -0.972 5.120 0.206 1.00 1.00 C ATOM 451 C ARG A 29 -0.685 5.313 1.682 1.00 1.00 C ATOM 452 O ARG A 29 0.444 5.430 2.110 1.00 1.00 O ATOM 453 CB ARG A 29 -1.898 6.270 -0.208 1.00 1.00 C ATOM 454 CG ARG A 29 -1.633 6.928 -1.608 1.00 1.00 C ATOM 455 CD ARG A 29 -1.960 6.049 -2.805 1.00 1.00 C ATOM 456 NE ARG A 29 -1.873 6.926 -4.036 1.00 1.00 N ATOM 457 CZ ARG A 29 -2.947 7.172 -4.732 1.00 1.00 C ATOM 458 NH1 ARG A 29 -3.598 6.153 -5.205 1.00 1.00 N ATOM 459 NH2 ARG A 29 -3.315 8.407 -4.917 1.00 1.00 N ATOM 0 H ARG A 29 -2.225 3.801 -0.879 1.00 1.00 H new ATOM 0 HA ARG A 29 -0.046 5.131 -0.368 1.00 1.00 H new ATOM 0 HB2 ARG A 29 -2.923 5.901 -0.196 1.00 1.00 H new ATOM 0 HB3 ARG A 29 -1.831 7.049 0.551 1.00 1.00 H new ATOM 0 HG2 ARG A 29 -2.219 7.844 -1.679 1.00 1.00 H new ATOM 0 HG3 ARG A 29 -0.583 7.216 -1.664 1.00 1.00 H new ATOM 0 HD2 ARG A 29 -1.260 5.216 -2.875 1.00 1.00 H new ATOM 0 HD3 ARG A 29 -2.957 5.620 -2.707 1.00 1.00 H new ATOM 0 HE ARG A 29 -0.977 7.323 -4.320 1.00 1.00 H new ATOM 0 HH11 ARG A 29 -3.263 5.206 -5.026 1.00 1.00 H new ATOM 0 HH12 ARG A 29 -4.444 6.299 -5.755 1.00 1.00 H new ATOM 0 HH21 ARG A 29 -2.765 9.168 -4.519 1.00 1.00 H new ATOM 0 HH22 ARG A 29 -4.154 8.613 -5.460 1.00 1.00 H new ATOM 473 N LYS A 30 -1.786 5.310 2.383 1.00 1.00 N ATOM 474 CA LYS A 30 -1.737 5.500 3.864 1.00 1.00 C ATOM 475 C LYS A 30 -1.575 4.166 4.536 1.00 1.00 C ATOM 476 O LYS A 30 -0.647 3.930 5.280 1.00 1.00 O ATOM 477 CB LYS A 30 -3.049 6.148 4.325 1.00 1.00 C ATOM 478 CG LYS A 30 -3.252 7.502 3.653 1.00 1.00 C ATOM 479 CD LYS A 30 -2.191 8.474 4.214 1.00 1.00 C ATOM 480 CE LYS A 30 -2.674 9.929 4.110 1.00 1.00 C ATOM 481 NZ LYS A 30 -1.563 10.824 4.571 1.00 1.00 N ATOM 0 H LYS A 30 -2.721 5.184 1.994 1.00 1.00 H new ATOM 0 HA LYS A 30 -0.895 6.140 4.127 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -3.886 5.491 4.089 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -3.037 6.273 5.408 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -3.151 7.410 2.572 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -4.256 7.879 3.849 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -1.982 8.229 5.255 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -1.257 8.356 3.665 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -2.951 10.165 3.083 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -3.563 10.079 4.723 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -1.868 11.816 4.509 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -1.321 10.597 5.557 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -0.728 10.680 3.967 1.00 1.00 H new ATOM 495 N THR A 31 -2.543 3.360 4.222 1.00 1.00 N ATOM 496 CA THR A 31 -2.680 1.966 4.704 1.00 1.00 C ATOM 497 C THR A 31 -1.336 1.336 5.029 1.00 1.00 C ATOM 498 O THR A 31 -1.224 0.624 6.011 1.00 1.00 O ATOM 499 CB THR A 31 -3.416 1.238 3.607 1.00 1.00 C ATOM 500 OG1 THR A 31 -4.744 1.730 3.694 1.00 1.00 O ATOM 501 CG2 THR A 31 -3.603 -0.217 3.840 1.00 1.00 C ATOM 0 H THR A 31 -3.302 3.639 3.601 1.00 1.00 H new ATOM 0 HA THR A 31 -3.228 1.917 5.645 1.00 1.00 H new ATOM 0 HB THR A 31 -2.856 1.385 2.684 1.00 1.00 H new ATOM 0 HG1 THR A 31 -5.296 1.304 3.006 1.00 1.00 H new ATOM 0 HG21 THR A 31 -4.141 -0.654 2.999 1.00 1.00 H new ATOM 0 HG22 THR A 31 -2.630 -0.698 3.937 1.00 1.00 H new ATOM 0 HG23 THR A 31 -4.175 -0.368 4.755 1.00 1.00 H new ATOM 509 N CYS A 32 -0.369 1.608 4.185 1.00 1.00 N ATOM 510 CA CYS A 32 0.997 1.044 4.408 1.00 1.00 C ATOM 511 C CYS A 32 1.957 2.229 4.550 1.00 1.00 C ATOM 512 O CYS A 32 2.842 2.219 5.383 1.00 1.00 O ATOM 513 CB CYS A 32 1.395 0.146 3.212 1.00 1.00 C ATOM 514 SG CYS A 32 3.054 -0.583 3.255 1.00 1.00 S ATOM 0 H CYS A 32 -0.467 2.194 3.356 1.00 1.00 H new ATOM 0 HA CYS A 32 1.030 0.426 5.305 1.00 1.00 H new ATOM 0 HB2 CYS A 32 0.670 -0.664 3.139 1.00 1.00 H new ATOM 0 HB3 CYS A 32 1.307 0.736 2.300 1.00 1.00 H new ATOM 519 N GLY A 33 1.753 3.218 3.720 1.00 1.00 N ATOM 520 CA GLY A 33 2.627 4.428 3.770 1.00 1.00 C ATOM 521 C GLY A 33 3.482 4.409 2.527 1.00 1.00 C ATOM 522 O GLY A 33 4.694 4.411 2.617 1.00 1.00 O ATOM 0 H GLY A 33 1.020 3.241 3.011 1.00 1.00 H new ATOM 0 HA2 GLY A 33 2.026 5.336 3.810 1.00 1.00 H new ATOM 0 HA3 GLY A 33 3.249 4.418 4.665 1.00 1.00 H new ATOM 526 N THR A 34 2.857 4.387 1.387 1.00 1.00 N ATOM 527 CA THR A 34 3.660 4.365 0.152 1.00 1.00 C ATOM 528 C THR A 34 4.018 5.810 -0.233 1.00 1.00 C ATOM 529 O THR A 34 5.034 6.032 -0.868 1.00 1.00 O ATOM 530 CB THR A 34 2.814 3.628 -0.899 1.00 1.00 C ATOM 531 OG1 THR A 34 1.803 4.492 -1.379 1.00 1.00 O ATOM 532 CG2 THR A 34 1.988 2.462 -0.309 1.00 1.00 C ATOM 0 H THR A 34 1.845 4.383 1.263 1.00 1.00 H new ATOM 0 HA THR A 34 4.610 3.841 0.257 1.00 1.00 H new ATOM 0 HB THR A 34 3.531 3.283 -1.644 1.00 1.00 H new ATOM 0 HG1 THR A 34 1.835 4.521 -2.358 1.00 1.00 H new ATOM 0 HG21 THR A 34 1.414 1.984 -1.103 1.00 1.00 H new ATOM 0 HG22 THR A 34 2.660 1.732 0.142 1.00 1.00 H new ATOM 0 HG23 THR A 34 1.307 2.846 0.450 1.00 1.00 H new ATOM 540 N CYS A 35 3.186 6.743 0.150 1.00 1.00 N ATOM 541 CA CYS A 35 3.411 8.169 -0.142 1.00 1.00 C ATOM 542 C CYS A 35 3.467 8.920 1.216 1.00 1.00 C ATOM 543 O CYS A 35 3.195 8.280 2.228 1.00 1.00 O ATOM 544 CB CYS A 35 2.257 8.609 -0.976 1.00 1.00 C ATOM 545 SG CYS A 35 0.616 8.416 -0.242 1.00 1.00 S ATOM 546 OXT CYS A 35 3.778 10.099 1.173 1.00 1.00 O ATOM 0 H CYS A 35 2.330 6.556 0.673 1.00 1.00 H new ATOM 0 HA CYS A 35 4.340 8.366 -0.677 1.00 1.00 H new ATOM 0 HB2 CYS A 35 2.398 9.660 -1.227 1.00 1.00 H new ATOM 0 HB3 CYS A 35 2.280 8.052 -1.913 1.00 1.00 H new TER 551 CYS A 35