USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 283 hydrogens (14 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 3 ABA H : A 3 ABA N : A 2 SER C :(H bumps) USER MOD NoAdj-H: A 35 ABA HXT : A 35 ABA OXT : A 35 ABA C :(short bond) USER MOD NoAdj-H: A 35 ABA HN2 : A 35 ABA N : A 34 THR C :(H bumps) USER MOD NoAdj-H: A 35 ABA H : A 35 ABA N : A 34 THR C :(H bumps) USER MOD Set 1.1: A 18 LYS NZ :NH3+ 129:sc= 1.26 (180deg=0) USER MOD Set 1.2: A 20 SER OG : rot 170:sc= 1.15 USER MOD Single : A 1 ARG N :NH3+ 143:sc= 0.214 (180deg=0.0183) USER MOD Single : A 2 SER OG : rot 103:sc= 0.34 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.312! USER MOD Single : A 9 LYS NZ :NH3+ 151:sc= -0.0396 (180deg=-0.69) USER MOD Single : A 10 SER OG : rot 180:sc= -0.299 USER MOD Single : A 13 THR OG1 : rot 126:sc= -0.115 USER MOD Single : A 16 GLN : amide:sc= -2.29! C(o=-2.3!,f=-4.5!) USER MOD Single : A 19 HIS :FLIP no HD1:sc= -3.12 F(o=-4.3!,f=-3.1) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot -58:sc= 1.32 USER MOD Single : A 26 SER OG : rot 180:sc= -1.34! USER MOD Single : A 30 LYS NZ :NH3+ 155:sc= -0.084 (180deg=-0.499) USER MOD Single : A 31 THR OG1 : rot -160:sc= -0.601 USER MOD Single : A 34 THR OG1 : rot -120:sc= -1.04 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -3.028 7.149 10.907 1.00 1.00 N ATOM 2 CA ARG A 1 -2.979 7.700 9.517 1.00 1.00 C ATOM 3 C ARG A 1 -1.508 7.642 9.188 1.00 1.00 C ATOM 4 O ARG A 1 -0.741 8.007 10.051 1.00 1.00 O ATOM 5 CB ARG A 1 -3.482 9.166 9.490 1.00 1.00 C ATOM 6 CG ARG A 1 -3.729 9.657 8.033 1.00 1.00 C ATOM 7 CD ARG A 1 -4.706 10.850 8.087 1.00 1.00 C ATOM 8 NE ARG A 1 -6.097 10.301 8.169 1.00 1.00 N ATOM 9 CZ ARG A 1 -7.036 10.812 7.431 1.00 1.00 C ATOM 10 NH1 ARG A 1 -7.125 10.412 6.198 1.00 1.00 N ATOM 11 NH2 ARG A 1 -7.817 11.692 7.978 1.00 1.00 N ATOM 0 H1 ARG A 1 -3.746 7.661 11.458 1.00 1.00 H new ATOM 0 H2 ARG A 1 -3.274 6.139 10.872 1.00 1.00 H new ATOM 0 H3 ARG A 1 -2.098 7.264 11.359 1.00 1.00 H new ATOM 0 HA ARG A 1 -3.606 7.153 8.813 1.00 1.00 H new ATOM 0 HB2 ARG A 1 -4.405 9.246 10.064 1.00 1.00 H new ATOM 0 HB3 ARG A 1 -2.750 9.812 9.974 1.00 1.00 H new ATOM 0 HG2 ARG A 1 -2.790 9.955 7.568 1.00 1.00 H new ATOM 0 HG3 ARG A 1 -4.144 8.853 7.426 1.00 1.00 H new ATOM 0 HD2 ARG A 1 -4.493 11.479 8.951 1.00 1.00 H new ATOM 0 HD3 ARG A 1 -4.594 11.476 7.201 1.00 1.00 H new ATOM 0 HE ARG A 1 -6.306 9.529 8.802 1.00 1.00 H new ATOM 0 HH11 ARG A 1 -6.470 9.718 5.838 1.00 1.00 H new ATOM 0 HH12 ARG A 1 -7.850 10.792 5.590 1.00 1.00 H new ATOM 0 HH21 ARG A 1 -7.681 11.958 8.953 1.00 1.00 H new ATOM 0 HH22 ARG A 1 -8.567 12.117 7.433 1.00 1.00 H new ATOM 27 N SER A 2 -1.157 7.201 8.009 1.00 1.00 N ATOM 28 CA SER A 2 0.295 7.138 7.686 1.00 1.00 C ATOM 29 C SER A 2 0.647 8.030 6.497 1.00 1.00 C ATOM 30 O SER A 2 1.150 7.553 5.503 1.00 1.00 O ATOM 31 CB SER A 2 0.693 5.675 7.369 1.00 1.00 C ATOM 32 OG SER A 2 0.854 5.027 8.623 1.00 1.00 O ATOM 0 H SER A 2 -1.794 6.890 7.275 1.00 1.00 H new ATOM 0 HA SER A 2 0.848 7.498 8.554 1.00 1.00 H new ATOM 0 HB2 SER A 2 -0.075 5.183 6.773 1.00 1.00 H new ATOM 0 HB3 SER A 2 1.617 5.639 6.791 1.00 1.00 H new ATOM 0 HG SER A 2 0.070 4.468 8.805 1.00 1.00 H new HETATM 38 N ABA A 3 0.364 9.300 6.609 1.00 1.00 N HETATM 39 CA ABA A 3 0.677 10.274 5.494 1.00 1.00 C HETATM 40 C ABA A 3 2.026 9.977 4.809 1.00 1.00 C HETATM 41 O ABA A 3 2.194 10.164 3.616 1.00 1.00 O HETATM 42 CB ABA A 3 0.693 11.709 6.082 1.00 1.00 C HETATM 43 CG ABA A 3 1.119 11.759 7.582 1.00 1.00 C HETATM 0 HN2 ABA A 3 -0.503 9.393 7.139 1.00 1.00 H new HETATM 0 HG3 ABA A 3 2.124 11.351 7.689 1.00 1.00 H new HETATM 0 HG2 ABA A 3 0.423 11.169 8.178 1.00 1.00 H new HETATM 0 HG1 ABA A 3 1.109 12.792 7.929 1.00 1.00 H new HETATM 0 HB3 ABA A 3 -0.300 12.147 5.979 1.00 1.00 H new HETATM 0 HB2 ABA A 3 1.376 12.326 5.497 1.00 1.00 H new HETATM 0 HA ABA A 3 -0.094 10.173 4.730 1.00 1.00 H new ATOM 51 N ILE A 4 2.913 9.518 5.643 1.00 1.00 N ATOM 52 CA ILE A 4 4.285 9.154 5.239 1.00 1.00 C ATOM 53 C ILE A 4 4.418 7.614 5.093 1.00 1.00 C ATOM 54 O ILE A 4 4.961 7.191 4.095 1.00 1.00 O ATOM 55 CB ILE A 4 5.251 9.774 6.339 1.00 1.00 C ATOM 56 CG1 ILE A 4 6.625 9.054 6.458 1.00 1.00 C ATOM 57 CG2 ILE A 4 4.580 9.879 7.748 1.00 1.00 C ATOM 58 CD1 ILE A 4 6.501 7.684 7.163 1.00 1.00 C ATOM 0 H ILE A 4 2.726 9.376 6.636 1.00 1.00 H new ATOM 0 HA ILE A 4 4.550 9.553 4.260 1.00 1.00 H new ATOM 0 HB ILE A 4 5.448 10.782 5.973 1.00 1.00 H new ATOM 0 HG12 ILE A 4 7.048 8.913 5.463 1.00 1.00 H new ATOM 0 HG13 ILE A 4 7.319 9.686 7.013 1.00 1.00 H new ATOM 0 HG21 ILE A 4 5.288 10.309 8.457 1.00 1.00 H new ATOM 0 HG22 ILE A 4 3.698 10.516 7.684 1.00 1.00 H new ATOM 0 HG23 ILE A 4 4.287 8.885 8.086 1.00 1.00 H new ATOM 0 HD11 ILE A 4 7.484 7.216 7.225 1.00 1.00 H new ATOM 0 HD12 ILE A 4 6.103 7.827 8.168 1.00 1.00 H new ATOM 0 HD13 ILE A 4 5.828 7.042 6.594 1.00 1.00 H new ATOM 70 N ASP A 5 3.938 6.815 6.024 1.00 1.00 N ATOM 71 CA ASP A 5 4.044 5.318 5.946 1.00 1.00 C ATOM 72 C ASP A 5 5.532 4.886 5.774 1.00 1.00 C ATOM 73 O ASP A 5 6.176 4.446 6.708 1.00 1.00 O ATOM 74 CB ASP A 5 3.135 4.863 4.751 1.00 1.00 C ATOM 75 CG ASP A 5 2.225 3.675 5.076 1.00 1.00 C ATOM 76 OD1 ASP A 5 2.026 3.381 6.249 1.00 1.00 O ATOM 77 OD2 ASP A 5 1.766 3.125 4.086 1.00 1.00 O ATOM 0 H ASP A 5 3.462 7.152 6.861 1.00 1.00 H new ATOM 0 HA ASP A 5 3.703 4.838 6.863 1.00 1.00 H new ATOM 0 HB2 ASP A 5 2.518 5.705 4.437 1.00 1.00 H new ATOM 0 HB3 ASP A 5 3.770 4.600 3.905 1.00 1.00 H new ATOM 82 N THR A 6 6.021 5.040 4.578 1.00 1.00 N ATOM 83 CA THR A 6 7.426 4.692 4.214 1.00 1.00 C ATOM 84 C THR A 6 8.229 6.022 4.170 1.00 1.00 C ATOM 85 O THR A 6 8.508 6.565 5.223 1.00 1.00 O ATOM 86 CB THR A 6 7.377 3.910 2.835 1.00 1.00 C ATOM 87 OG1 THR A 6 8.517 4.275 2.070 1.00 1.00 O ATOM 88 CG2 THR A 6 6.233 4.336 1.926 1.00 1.00 C ATOM 0 H THR A 6 5.478 5.411 3.799 1.00 1.00 H new ATOM 0 HA THR A 6 7.925 4.039 4.930 1.00 1.00 H new ATOM 0 HB THR A 6 7.293 2.858 3.107 1.00 1.00 H new ATOM 0 HG1 THR A 6 8.503 3.798 1.214 1.00 1.00 H new ATOM 0 HG21 THR A 6 6.266 3.757 1.003 1.00 1.00 H new ATOM 0 HG22 THR A 6 5.283 4.161 2.430 1.00 1.00 H new ATOM 0 HG23 THR A 6 6.329 5.396 1.692 1.00 1.00 H new ATOM 96 N ILE A 7 8.590 6.535 3.010 1.00 1.00 N ATOM 97 CA ILE A 7 9.363 7.819 2.966 1.00 1.00 C ATOM 98 C ILE A 7 8.971 8.816 1.829 1.00 1.00 C ATOM 99 O ILE A 7 9.830 9.345 1.148 1.00 1.00 O ATOM 100 CB ILE A 7 10.864 7.421 2.876 1.00 1.00 C ATOM 101 CG1 ILE A 7 11.115 6.439 1.687 1.00 1.00 C ATOM 102 CG2 ILE A 7 11.318 6.748 4.200 1.00 1.00 C ATOM 103 CD1 ILE A 7 12.042 7.124 0.675 1.00 1.00 C ATOM 0 H ILE A 7 8.383 6.121 2.101 1.00 1.00 H new ATOM 0 HA ILE A 7 9.126 8.384 3.868 1.00 1.00 H new ATOM 0 HB ILE A 7 11.441 8.330 2.708 1.00 1.00 H new ATOM 0 HG12 ILE A 7 11.566 5.515 2.048 1.00 1.00 H new ATOM 0 HG13 ILE A 7 10.171 6.169 1.213 1.00 1.00 H new ATOM 0 HG21 ILE A 7 12.370 6.473 4.126 1.00 1.00 H new ATOM 0 HG22 ILE A 7 11.182 7.444 5.027 1.00 1.00 H new ATOM 0 HG23 ILE A 7 10.721 5.853 4.377 1.00 1.00 H new ATOM 0 HD11 ILE A 7 12.227 6.451 -0.162 1.00 1.00 H new ATOM 0 HD12 ILE A 7 11.571 8.036 0.310 1.00 1.00 H new ATOM 0 HD13 ILE A 7 12.987 7.372 1.157 1.00 1.00 H new ATOM 115 N PRO A 8 7.693 9.063 1.644 1.00 1.00 N ATOM 116 CA PRO A 8 7.125 10.041 0.676 1.00 1.00 C ATOM 117 C PRO A 8 6.942 11.376 1.423 1.00 1.00 C ATOM 118 O PRO A 8 6.791 11.380 2.629 1.00 1.00 O ATOM 119 CB PRO A 8 5.798 9.472 0.220 1.00 1.00 C ATOM 120 CG PRO A 8 5.302 8.846 1.545 1.00 1.00 C ATOM 121 CD PRO A 8 6.544 8.447 2.349 1.00 1.00 C ATOM 0 HA PRO A 8 7.763 10.214 -0.191 1.00 1.00 H new ATOM 0 HB2 PRO A 8 5.123 10.241 -0.156 1.00 1.00 H new ATOM 0 HB3 PRO A 8 5.912 8.733 -0.573 1.00 1.00 H new ATOM 0 HG2 PRO A 8 4.694 9.558 2.103 1.00 1.00 H new ATOM 0 HG3 PRO A 8 4.675 7.976 1.349 1.00 1.00 H new ATOM 0 HD2 PRO A 8 6.477 8.805 3.376 1.00 1.00 H new ATOM 0 HD3 PRO A 8 6.649 7.363 2.396 1.00 1.00 H new ATOM 129 N LYS A 9 6.944 12.469 0.715 1.00 1.00 N ATOM 130 CA LYS A 9 6.770 13.793 1.389 1.00 1.00 C ATOM 131 C LYS A 9 5.335 14.355 1.257 1.00 1.00 C ATOM 132 O LYS A 9 5.155 15.553 1.141 1.00 1.00 O ATOM 133 CB LYS A 9 7.813 14.781 0.776 1.00 1.00 C ATOM 134 CG LYS A 9 8.318 15.704 1.907 1.00 1.00 C ATOM 135 CD LYS A 9 9.604 16.482 1.485 1.00 1.00 C ATOM 136 CE LYS A 9 10.827 16.029 2.322 1.00 1.00 C ATOM 137 NZ LYS A 9 10.963 14.541 2.270 1.00 1.00 N ATOM 0 H LYS A 9 7.058 12.508 -0.298 1.00 1.00 H new ATOM 0 HA LYS A 9 6.936 13.665 2.459 1.00 1.00 H new ATOM 0 HB2 LYS A 9 8.644 14.232 0.333 1.00 1.00 H new ATOM 0 HB3 LYS A 9 7.358 15.369 -0.021 1.00 1.00 H new ATOM 0 HG2 LYS A 9 7.535 16.413 2.175 1.00 1.00 H new ATOM 0 HG3 LYS A 9 8.528 15.109 2.796 1.00 1.00 H new ATOM 0 HD2 LYS A 9 9.802 16.317 0.426 1.00 1.00 H new ATOM 0 HD3 LYS A 9 9.445 17.552 1.616 1.00 1.00 H new ATOM 0 HE2 LYS A 9 11.733 16.498 1.939 1.00 1.00 H new ATOM 0 HE3 LYS A 9 10.711 16.355 3.356 1.00 1.00 H new ATOM 0 HZ1 LYS A 9 11.964 14.280 2.378 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 10.409 14.115 3.040 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 10.611 14.192 1.356 1.00 1.00 H new ATOM 151 N SER A 10 4.334 13.515 1.270 1.00 1.00 N ATOM 152 CA SER A 10 2.918 14.038 1.141 1.00 1.00 C ATOM 153 C SER A 10 1.785 13.373 1.986 1.00 1.00 C ATOM 154 O SER A 10 1.708 13.597 3.181 1.00 1.00 O ATOM 155 CB SER A 10 2.575 13.994 -0.377 1.00 1.00 C ATOM 156 OG SER A 10 3.558 14.829 -0.987 1.00 1.00 O ATOM 0 H SER A 10 4.420 12.503 1.362 1.00 1.00 H new ATOM 0 HA SER A 10 2.932 15.037 1.577 1.00 1.00 H new ATOM 0 HB2 SER A 10 2.621 12.977 -0.766 1.00 1.00 H new ATOM 0 HB3 SER A 10 1.567 14.362 -0.568 1.00 1.00 H new ATOM 0 HG SER A 10 3.411 14.853 -1.956 1.00 1.00 H new ATOM 162 N ARG A 11 0.931 12.597 1.360 1.00 1.00 N ATOM 163 CA ARG A 11 -0.204 11.905 2.052 1.00 1.00 C ATOM 164 C ARG A 11 -0.520 10.679 1.208 1.00 1.00 C ATOM 165 O ARG A 11 -1.497 10.636 0.489 1.00 1.00 O ATOM 166 CB ARG A 11 -1.423 12.880 2.126 1.00 1.00 C ATOM 167 CG ARG A 11 -1.776 13.119 3.608 1.00 1.00 C ATOM 168 CD ARG A 11 -2.245 14.569 3.839 1.00 1.00 C ATOM 169 NE ARG A 11 -1.097 15.455 3.467 1.00 1.00 N ATOM 170 CZ ARG A 11 -0.460 16.119 4.381 1.00 1.00 C ATOM 171 NH1 ARG A 11 -0.989 17.211 4.840 1.00 1.00 N ATOM 172 NH2 ARG A 11 0.672 15.613 4.764 1.00 1.00 N ATOM 0 H ARG A 11 0.977 12.409 0.359 1.00 1.00 H new ATOM 0 HA ARG A 11 0.039 11.610 3.073 1.00 1.00 H new ATOM 0 HB2 ARG A 11 -1.182 13.824 1.638 1.00 1.00 H new ATOM 0 HB3 ARG A 11 -2.277 12.457 1.597 1.00 1.00 H new ATOM 0 HG2 ARG A 11 -2.560 12.427 3.915 1.00 1.00 H new ATOM 0 HG3 ARG A 11 -0.906 12.911 4.231 1.00 1.00 H new ATOM 0 HD2 ARG A 11 -3.121 14.794 3.231 1.00 1.00 H new ATOM 0 HD3 ARG A 11 -2.531 14.722 4.879 1.00 1.00 H new ATOM 0 HE ARG A 11 -0.815 15.537 2.490 1.00 1.00 H new ATOM 0 HH11 ARG A 11 -1.889 17.532 4.482 1.00 1.00 H new ATOM 0 HH12 ARG A 11 -0.505 17.749 5.559 1.00 1.00 H new ATOM 0 HH21 ARG A 11 1.009 14.744 4.349 1.00 1.00 H new ATOM 0 HH22 ARG A 11 1.225 16.084 5.480 1.00 1.00 H new ATOM 186 N CYS A 12 0.335 9.709 1.330 1.00 1.00 N ATOM 187 CA CYS A 12 0.137 8.463 0.547 1.00 1.00 C ATOM 188 C CYS A 12 0.089 7.257 1.453 1.00 1.00 C ATOM 189 O CYS A 12 0.608 6.202 1.179 1.00 1.00 O ATOM 190 CB CYS A 12 1.279 8.355 -0.493 1.00 1.00 C ATOM 191 SG CYS A 12 2.985 7.886 -0.078 1.00 1.00 S ATOM 0 H CYS A 12 1.157 9.723 1.933 1.00 1.00 H new ATOM 0 HA CYS A 12 -0.820 8.497 0.027 1.00 1.00 H new ATOM 0 HB2 CYS A 12 0.941 7.642 -1.245 1.00 1.00 H new ATOM 0 HB3 CYS A 12 1.340 9.328 -0.981 1.00 1.00 H new ATOM 196 N THR A 13 -0.596 7.430 2.535 1.00 1.00 N ATOM 197 CA THR A 13 -0.679 6.288 3.483 1.00 1.00 C ATOM 198 C THR A 13 -1.255 5.100 2.749 1.00 1.00 C ATOM 199 O THR A 13 -2.167 5.300 1.963 1.00 1.00 O ATOM 200 CB THR A 13 -1.644 6.604 4.687 1.00 1.00 C ATOM 201 OG1 THR A 13 -2.827 5.824 4.552 1.00 1.00 O ATOM 202 CG2 THR A 13 -2.341 7.962 4.607 1.00 1.00 C ATOM 0 H THR A 13 -1.090 8.281 2.805 1.00 1.00 H new ATOM 0 HA THR A 13 0.323 6.093 3.866 1.00 1.00 H new ATOM 0 HB THR A 13 -1.001 6.471 5.557 1.00 1.00 H new ATOM 0 HG1 THR A 13 -2.974 5.309 5.372 1.00 1.00 H new ATOM 0 HG21 THR A 13 -2.984 8.093 5.477 1.00 1.00 H new ATOM 0 HG22 THR A 13 -1.593 8.754 4.587 1.00 1.00 H new ATOM 0 HG23 THR A 13 -2.944 8.009 3.700 1.00 1.00 H new ATOM 210 N ALA A 14 -0.745 3.934 3.012 1.00 1.00 N ATOM 211 CA ALA A 14 -1.293 2.739 2.334 1.00 1.00 C ATOM 212 C ALA A 14 -2.834 2.774 2.477 1.00 1.00 C ATOM 213 O ALA A 14 -3.542 2.203 1.675 1.00 1.00 O ATOM 214 CB ALA A 14 -0.712 1.513 3.008 1.00 1.00 C ATOM 0 H ALA A 14 0.021 3.760 3.662 1.00 1.00 H new ATOM 0 HA ALA A 14 -1.036 2.716 1.275 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -1.100 0.615 2.527 1.00 1.00 H new ATOM 0 HB2 ALA A 14 0.374 1.531 2.921 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.992 1.510 4.061 1.00 1.00 H new ATOM 220 N PHE A 15 -3.322 3.454 3.487 1.00 1.00 N ATOM 221 CA PHE A 15 -4.785 3.561 3.736 1.00 1.00 C ATOM 222 C PHE A 15 -5.460 4.487 2.740 1.00 1.00 C ATOM 223 O PHE A 15 -6.595 4.878 2.921 1.00 1.00 O ATOM 224 CB PHE A 15 -5.011 4.088 5.151 1.00 1.00 C ATOM 225 CG PHE A 15 -3.830 3.743 6.068 1.00 1.00 C ATOM 226 CD1 PHE A 15 -3.196 2.523 5.966 1.00 1.00 C ATOM 227 CD2 PHE A 15 -3.365 4.668 6.970 1.00 1.00 C ATOM 228 CE1 PHE A 15 -2.110 2.234 6.744 1.00 1.00 C ATOM 229 CE2 PHE A 15 -2.277 4.379 7.755 1.00 1.00 C ATOM 230 CZ PHE A 15 -1.644 3.162 7.644 1.00 1.00 C ATOM 0 H PHE A 15 -2.745 3.952 4.165 1.00 1.00 H new ATOM 0 HA PHE A 15 -5.223 2.570 3.620 1.00 1.00 H new ATOM 0 HB2 PHE A 15 -5.148 5.169 5.122 1.00 1.00 H new ATOM 0 HB3 PHE A 15 -5.928 3.662 5.558 1.00 1.00 H new ATOM 0 HD1 PHE A 15 -3.561 1.788 5.264 1.00 1.00 H new ATOM 0 HD2 PHE A 15 -3.857 5.625 7.062 1.00 1.00 H new ATOM 0 HE1 PHE A 15 -1.618 1.277 6.651 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -1.916 5.110 8.463 1.00 1.00 H new ATOM 0 HZ PHE A 15 -0.786 2.938 8.261 1.00 1.00 H new ATOM 240 N GLN A 16 -4.721 4.872 1.748 1.00 1.00 N ATOM 241 CA GLN A 16 -5.267 5.755 0.685 1.00 1.00 C ATOM 242 C GLN A 16 -4.500 5.491 -0.612 1.00 1.00 C ATOM 243 O GLN A 16 -5.108 5.107 -1.592 1.00 1.00 O ATOM 244 CB GLN A 16 -5.129 7.259 1.070 1.00 1.00 C ATOM 245 CG GLN A 16 -4.747 7.413 2.551 1.00 1.00 C ATOM 246 CD GLN A 16 -5.023 8.843 3.020 1.00 1.00 C ATOM 247 OE1 GLN A 16 -4.157 9.670 3.208 1.00 1.00 O ATOM 248 NE2 GLN A 16 -6.247 9.193 3.230 1.00 1.00 N ATOM 0 H GLN A 16 -3.743 4.609 1.624 1.00 1.00 H new ATOM 0 HA GLN A 16 -6.327 5.536 0.558 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -4.372 7.731 0.444 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -6.069 7.776 0.877 1.00 1.00 H new ATOM 0 HG2 GLN A 16 -5.316 6.707 3.156 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -3.693 7.174 2.689 1.00 1.00 H new ATOM 0 HE21 GLN A 16 -7.002 8.523 3.082 1.00 1.00 H new ATOM 0 HE22 GLN A 16 -6.460 10.140 3.544 1.00 1.00 H new ATOM 257 N CYS A 17 -3.199 5.689 -0.597 1.00 1.00 N ATOM 258 CA CYS A 17 -2.371 5.452 -1.846 1.00 1.00 C ATOM 259 C CYS A 17 -2.806 4.208 -2.585 1.00 1.00 C ATOM 260 O CYS A 17 -3.003 4.189 -3.788 1.00 1.00 O ATOM 261 CB CYS A 17 -0.836 5.245 -1.565 1.00 1.00 C ATOM 262 SG CYS A 17 0.313 5.761 -2.875 1.00 1.00 S ATOM 0 H CYS A 17 -2.671 6.003 0.217 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.532 6.359 -2.428 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.581 5.789 -0.655 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.667 4.187 -1.362 1.00 1.00 H new ATOM 267 N LYS A 18 -2.926 3.178 -1.796 1.00 1.00 N ATOM 268 CA LYS A 18 -3.341 1.875 -2.369 1.00 1.00 C ATOM 269 C LYS A 18 -3.700 0.800 -1.331 1.00 1.00 C ATOM 270 O LYS A 18 -2.979 -0.167 -1.147 1.00 1.00 O ATOM 271 CB LYS A 18 -2.192 1.387 -3.294 1.00 1.00 C ATOM 272 CG LYS A 18 -2.658 0.145 -4.132 1.00 1.00 C ATOM 273 CD LYS A 18 -3.933 0.452 -4.987 1.00 1.00 C ATOM 274 CE LYS A 18 -5.229 -0.208 -4.373 1.00 1.00 C ATOM 275 NZ LYS A 18 -5.526 -1.547 -4.974 1.00 1.00 N ATOM 0 H LYS A 18 -2.756 3.184 -0.790 1.00 1.00 H new ATOM 0 HA LYS A 18 -4.268 2.034 -2.919 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -1.888 2.192 -3.963 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -1.320 1.124 -2.695 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -1.849 -0.171 -4.790 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -2.865 -0.687 -3.460 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -4.073 1.531 -5.055 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -3.786 0.085 -6.003 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -5.103 -0.316 -3.296 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -6.080 0.455 -4.530 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -5.667 -2.244 -4.215 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -6.388 -1.485 -5.552 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -4.729 -1.843 -5.572 1.00 1.00 H new ATOM 289 N HIS A 19 -4.822 1.009 -0.702 1.00 1.00 N ATOM 290 CA HIS A 19 -5.342 0.082 0.328 1.00 1.00 C ATOM 291 C HIS A 19 -4.907 -1.390 0.123 1.00 1.00 C ATOM 292 O HIS A 19 -4.243 -1.971 0.961 1.00 1.00 O ATOM 293 CB HIS A 19 -6.866 0.203 0.287 1.00 1.00 C ATOM 294 CG HIS A 19 -7.366 1.540 0.815 1.00 1.00 C ATOM 295 ND1 HIS A 19 -7.606 2.685 0.093 1.00 1.00 N flip ATOM 296 CD2 HIS A 19 -7.640 1.728 2.071 1.00 1.00 C flip ATOM 297 CE1 HIS A 19 -8.036 3.603 0.907 1.00 1.00 C flip ATOM 298 NE2 HIS A 19 -8.032 2.971 2.052 1.00 1.00 N flip ATOM 0 H HIS A 19 -5.419 1.818 -0.871 1.00 1.00 H new ATOM 0 HA HIS A 19 -4.929 0.360 1.298 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -7.209 0.072 -0.739 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -7.306 -0.602 0.875 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -7.564 1.043 2.902 1.00 1.00 H new ATOM 0 HE1 HIS A 19 -8.322 4.622 0.693 1.00 1.00 H new ATOM 0 HE2 HIS A 19 -8.328 3.439 2.909 1.00 1.00 H new ATOM 306 N SER A 20 -5.282 -1.963 -0.999 1.00 1.00 N ATOM 307 CA SER A 20 -4.916 -3.383 -1.274 1.00 1.00 C ATOM 308 C SER A 20 -3.609 -3.742 -1.969 1.00 1.00 C ATOM 309 O SER A 20 -3.508 -4.806 -2.553 1.00 1.00 O ATOM 310 CB SER A 20 -6.106 -4.001 -2.065 1.00 1.00 C ATOM 311 OG SER A 20 -6.562 -2.991 -2.982 1.00 1.00 O ATOM 0 H SER A 20 -5.824 -1.506 -1.732 1.00 1.00 H new ATOM 0 HA SER A 20 -4.723 -3.789 -0.281 1.00 1.00 H new ATOM 0 HB2 SER A 20 -5.791 -4.896 -2.601 1.00 1.00 H new ATOM 0 HB3 SER A 20 -6.907 -4.300 -1.389 1.00 1.00 H new ATOM 0 HG SER A 20 -7.202 -3.385 -3.611 1.00 1.00 H new ATOM 317 N ALA A 21 -2.625 -2.899 -1.935 1.00 1.00 N ATOM 318 CA ALA A 21 -1.359 -3.302 -2.606 1.00 1.00 C ATOM 319 C ALA A 21 -0.246 -2.827 -1.748 1.00 1.00 C ATOM 320 O ALA A 21 0.886 -3.009 -2.143 1.00 1.00 O ATOM 321 CB ALA A 21 -1.240 -2.677 -3.979 1.00 1.00 C ATOM 0 H ALA A 21 -2.633 -1.981 -1.491 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.336 -4.384 -2.737 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -0.305 -2.991 -4.442 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -2.077 -2.998 -4.599 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -1.252 -1.591 -3.887 1.00 1.00 H new ATOM 327 N LYS A 22 -0.553 -2.258 -0.609 1.00 1.00 N ATOM 328 CA LYS A 22 0.590 -1.789 0.219 1.00 1.00 C ATOM 329 C LYS A 22 1.596 -2.931 0.344 1.00 1.00 C ATOM 330 O LYS A 22 2.747 -2.804 -0.017 1.00 1.00 O ATOM 331 CB LYS A 22 0.058 -1.340 1.609 1.00 1.00 C ATOM 332 CG LYS A 22 -0.738 -2.429 2.379 1.00 1.00 C ATOM 333 CD LYS A 22 -1.322 -1.779 3.650 1.00 1.00 C ATOM 334 CE LYS A 22 -1.564 -2.822 4.774 1.00 1.00 C ATOM 335 NZ LYS A 22 -0.787 -2.429 5.992 1.00 1.00 N ATOM 0 H LYS A 22 -1.490 -2.105 -0.235 1.00 1.00 H new ATOM 0 HA LYS A 22 1.088 -0.936 -0.243 1.00 1.00 H new ATOM 0 HB2 LYS A 22 0.902 -1.024 2.222 1.00 1.00 H new ATOM 0 HB3 LYS A 22 -0.582 -0.468 1.474 1.00 1.00 H new ATOM 0 HG2 LYS A 22 -1.536 -2.831 1.755 1.00 1.00 H new ATOM 0 HG3 LYS A 22 -0.087 -3.263 2.641 1.00 1.00 H new ATOM 0 HD2 LYS A 22 -0.640 -1.009 4.010 1.00 1.00 H new ATOM 0 HD3 LYS A 22 -2.262 -1.284 3.406 1.00 1.00 H new ATOM 0 HE2 LYS A 22 -2.627 -2.879 5.010 1.00 1.00 H new ATOM 0 HE3 LYS A 22 -1.258 -3.813 4.438 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 -0.948 -3.127 6.746 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 0.227 -2.396 5.761 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 -1.099 -1.491 6.315 1.00 1.00 H new ATOM 349 N TYR A 23 1.098 -4.032 0.822 1.00 1.00 N ATOM 350 CA TYR A 23 1.929 -5.255 1.019 1.00 1.00 C ATOM 351 C TYR A 23 2.534 -5.775 -0.288 1.00 1.00 C ATOM 352 O TYR A 23 3.418 -6.607 -0.260 1.00 1.00 O ATOM 353 CB TYR A 23 1.033 -6.322 1.663 1.00 1.00 C ATOM 354 CG TYR A 23 -0.340 -6.406 0.958 1.00 1.00 C ATOM 355 CD1 TYR A 23 -0.487 -7.037 -0.266 1.00 1.00 C ATOM 356 CD2 TYR A 23 -1.458 -5.856 1.557 1.00 1.00 C ATOM 357 CE1 TYR A 23 -1.729 -7.117 -0.865 1.00 1.00 C ATOM 358 CE2 TYR A 23 -2.694 -5.938 0.958 1.00 1.00 C ATOM 359 CZ TYR A 23 -2.838 -6.568 -0.254 1.00 1.00 C ATOM 360 OH TYR A 23 -4.079 -6.645 -0.845 1.00 1.00 O ATOM 0 H TYR A 23 0.121 -4.141 1.093 1.00 1.00 H new ATOM 0 HA TYR A 23 2.775 -5.011 1.661 1.00 1.00 H new ATOM 0 HB2 TYR A 23 1.528 -7.292 1.615 1.00 1.00 H new ATOM 0 HB3 TYR A 23 0.888 -6.089 2.718 1.00 1.00 H new ATOM 0 HD1 TYR A 23 0.374 -7.469 -0.755 1.00 1.00 H new ATOM 0 HD2 TYR A 23 -1.360 -5.355 2.509 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -1.833 -7.613 -1.819 1.00 1.00 H new ATOM 0 HE2 TYR A 23 -3.556 -5.505 1.444 1.00 1.00 H new ATOM 0 HH TYR A 23 -4.045 -6.231 -1.732 1.00 1.00 H new ATOM 370 N ARG A 24 2.040 -5.283 -1.397 1.00 1.00 N ATOM 371 CA ARG A 24 2.564 -5.718 -2.708 1.00 1.00 C ATOM 372 C ARG A 24 3.765 -4.878 -3.105 1.00 1.00 C ATOM 373 O ARG A 24 4.732 -5.414 -3.614 1.00 1.00 O ATOM 374 CB ARG A 24 1.453 -5.563 -3.714 1.00 1.00 C ATOM 375 CG ARG A 24 0.871 -6.930 -4.055 1.00 1.00 C ATOM 376 CD ARG A 24 -0.381 -6.727 -4.883 1.00 1.00 C ATOM 377 NE ARG A 24 -0.095 -5.681 -5.921 1.00 1.00 N ATOM 378 CZ ARG A 24 0.387 -6.007 -7.079 1.00 1.00 C ATOM 379 NH1 ARG A 24 -0.436 -6.472 -7.967 1.00 1.00 N ATOM 380 NH2 ARG A 24 1.663 -5.834 -7.238 1.00 1.00 N ATOM 0 H ARG A 24 1.290 -4.593 -1.440 1.00 1.00 H new ATOM 0 HA ARG A 24 2.893 -6.756 -2.662 1.00 1.00 H new ATOM 0 HB2 ARG A 24 0.674 -4.916 -3.312 1.00 1.00 H new ATOM 0 HB3 ARG A 24 1.832 -5.083 -4.617 1.00 1.00 H new ATOM 0 HG2 ARG A 24 1.599 -7.524 -4.608 1.00 1.00 H new ATOM 0 HG3 ARG A 24 0.637 -7.480 -3.144 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -0.678 -7.662 -5.358 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -1.210 -6.415 -4.248 1.00 1.00 H new ATOM 0 HE ARG A 24 -0.283 -4.700 -5.712 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -1.426 -6.570 -7.743 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -0.093 -6.739 -8.890 1.00 1.00 H new ATOM 0 HH21 ARG A 24 2.226 -5.460 -6.474 1.00 1.00 H new ATOM 0 HH22 ARG A 24 2.103 -6.072 -8.127 1.00 1.00 H new ATOM 394 N LEU A 25 3.679 -3.590 -2.886 1.00 1.00 N ATOM 395 CA LEU A 25 4.855 -2.769 -3.264 1.00 1.00 C ATOM 396 C LEU A 25 5.713 -2.767 -2.021 1.00 1.00 C ATOM 397 O LEU A 25 6.858 -3.171 -2.036 1.00 1.00 O ATOM 398 CB LEU A 25 4.475 -1.315 -3.625 1.00 1.00 C ATOM 399 CG LEU A 25 3.003 -1.044 -3.860 1.00 1.00 C ATOM 400 CD1 LEU A 25 2.265 -2.093 -4.721 1.00 1.00 C ATOM 401 CD2 LEU A 25 2.340 -0.711 -2.557 1.00 1.00 C ATOM 0 H LEU A 25 2.884 -3.095 -2.481 1.00 1.00 H new ATOM 0 HA LEU A 25 5.347 -3.176 -4.147 1.00 1.00 H new ATOM 0 HB2 LEU A 25 4.819 -0.662 -2.823 1.00 1.00 H new ATOM 0 HB3 LEU A 25 5.023 -1.031 -4.524 1.00 1.00 H new ATOM 0 HG LEU A 25 2.932 -0.167 -4.504 1.00 1.00 H new ATOM 0 HD11 LEU A 25 1.219 -1.805 -4.828 1.00 1.00 H new ATOM 0 HD12 LEU A 25 2.729 -2.147 -5.706 1.00 1.00 H new ATOM 0 HD13 LEU A 25 2.325 -3.068 -4.237 1.00 1.00 H new ATOM 0 HD21 LEU A 25 1.281 -0.516 -2.727 1.00 1.00 H new ATOM 0 HD22 LEU A 25 2.449 -1.549 -1.869 1.00 1.00 H new ATOM 0 HD23 LEU A 25 2.807 0.175 -2.127 1.00 1.00 H new ATOM 413 N SER A 26 5.114 -2.292 -0.975 1.00 1.00 N ATOM 414 CA SER A 26 5.750 -2.192 0.369 1.00 1.00 C ATOM 415 C SER A 26 4.722 -1.553 1.287 1.00 1.00 C ATOM 416 O SER A 26 4.251 -2.117 2.254 1.00 1.00 O ATOM 417 CB SER A 26 7.022 -1.280 0.372 1.00 1.00 C ATOM 418 OG SER A 26 7.235 -0.875 -0.973 1.00 1.00 O ATOM 0 H SER A 26 4.154 -1.948 -0.995 1.00 1.00 H new ATOM 0 HA SER A 26 6.060 -3.189 0.684 1.00 1.00 H new ATOM 0 HB2 SER A 26 6.877 -0.415 1.019 1.00 1.00 H new ATOM 0 HB3 SER A 26 7.887 -1.822 0.755 1.00 1.00 H new ATOM 0 HG SER A 26 8.025 -0.298 -1.019 1.00 1.00 H new ATOM 424 N PHE A 27 4.429 -0.349 0.877 1.00 1.00 N ATOM 425 CA PHE A 27 3.456 0.520 1.595 1.00 1.00 C ATOM 426 C PHE A 27 2.708 1.531 0.696 1.00 1.00 C ATOM 427 O PHE A 27 1.508 1.459 0.512 1.00 1.00 O ATOM 428 CB PHE A 27 4.215 1.293 2.693 1.00 1.00 C ATOM 429 CG PHE A 27 4.356 0.471 3.980 1.00 1.00 C ATOM 430 CD1 PHE A 27 3.354 0.469 4.930 1.00 1.00 C ATOM 431 CD2 PHE A 27 5.492 -0.279 4.210 1.00 1.00 C ATOM 432 CE1 PHE A 27 3.482 -0.264 6.089 1.00 1.00 C ATOM 433 CE2 PHE A 27 5.623 -1.011 5.366 1.00 1.00 C ATOM 434 CZ PHE A 27 4.619 -1.008 6.311 1.00 1.00 C ATOM 0 H PHE A 27 4.838 0.080 0.047 1.00 1.00 H new ATOM 0 HA PHE A 27 2.691 -0.141 2.002 1.00 1.00 H new ATOM 0 HB2 PHE A 27 5.205 1.566 2.326 1.00 1.00 H new ATOM 0 HB3 PHE A 27 3.689 2.222 2.912 1.00 1.00 H new ATOM 0 HD1 PHE A 27 2.459 1.049 4.762 1.00 1.00 H new ATOM 0 HD2 PHE A 27 6.284 -0.291 3.476 1.00 1.00 H new ATOM 0 HE1 PHE A 27 2.690 -0.255 6.824 1.00 1.00 H new ATOM 0 HE2 PHE A 27 6.518 -1.592 5.535 1.00 1.00 H new ATOM 0 HZ PHE A 27 4.724 -1.585 7.218 1.00 1.00 H new ATOM 444 N CYS A 28 3.498 2.433 0.163 1.00 1.00 N ATOM 445 CA CYS A 28 3.043 3.556 -0.745 1.00 1.00 C ATOM 446 C CYS A 28 3.299 3.299 -2.251 1.00 1.00 C ATOM 447 O CYS A 28 4.292 2.710 -2.633 1.00 1.00 O ATOM 448 CB CYS A 28 3.797 4.867 -0.333 1.00 1.00 C ATOM 449 SG CYS A 28 3.082 6.077 0.817 1.00 1.00 S ATOM 0 H CYS A 28 4.504 2.441 0.328 1.00 1.00 H new ATOM 0 HA CYS A 28 1.963 3.637 -0.620 1.00 1.00 H new ATOM 0 HB2 CYS A 28 4.752 4.558 0.092 1.00 1.00 H new ATOM 0 HB3 CYS A 28 4.017 5.404 -1.255 1.00 1.00 H new ATOM 454 N ARG A 29 2.382 3.744 -3.073 1.00 1.00 N ATOM 455 CA ARG A 29 2.471 3.591 -4.562 1.00 1.00 C ATOM 456 C ARG A 29 1.488 4.396 -5.482 1.00 1.00 C ATOM 457 O ARG A 29 1.814 5.478 -5.908 1.00 1.00 O ATOM 458 CB ARG A 29 2.344 2.097 -4.875 1.00 1.00 C ATOM 459 CG ARG A 29 3.559 1.679 -5.791 1.00 1.00 C ATOM 460 CD ARG A 29 3.225 0.580 -6.845 1.00 1.00 C ATOM 461 NE ARG A 29 2.047 1.025 -7.656 1.00 1.00 N ATOM 462 CZ ARG A 29 2.145 1.029 -8.954 1.00 1.00 C ATOM 463 NH1 ARG A 29 3.106 1.699 -9.489 1.00 1.00 N ATOM 464 NH2 ARG A 29 1.286 0.361 -9.664 1.00 1.00 N ATOM 0 H ARG A 29 1.540 4.227 -2.761 1.00 1.00 H new ATOM 0 HA ARG A 29 3.431 4.041 -4.814 1.00 1.00 H new ATOM 0 HB2 ARG A 29 2.345 1.514 -3.954 1.00 1.00 H new ATOM 0 HB3 ARG A 29 1.400 1.894 -5.380 1.00 1.00 H new ATOM 0 HG2 ARG A 29 3.927 2.564 -6.311 1.00 1.00 H new ATOM 0 HG3 ARG A 29 4.370 1.322 -5.157 1.00 1.00 H new ATOM 0 HD2 ARG A 29 4.084 0.406 -7.493 1.00 1.00 H new ATOM 0 HD3 ARG A 29 3.005 -0.364 -6.347 1.00 1.00 H new ATOM 0 HE ARG A 29 1.184 1.320 -7.200 1.00 1.00 H new ATOM 0 HH11 ARG A 29 3.764 2.207 -8.898 1.00 1.00 H new ATOM 0 HH12 ARG A 29 3.209 1.721 -10.504 1.00 1.00 H new ATOM 0 HH21 ARG A 29 0.541 -0.162 -9.204 1.00 1.00 H new ATOM 0 HH22 ARG A 29 1.357 0.360 -10.682 1.00 1.00 H new ATOM 478 N LYS A 30 0.306 3.904 -5.776 1.00 1.00 N ATOM 479 CA LYS A 30 -0.645 4.669 -6.691 1.00 1.00 C ATOM 480 C LYS A 30 -0.764 6.212 -6.547 1.00 1.00 C ATOM 481 O LYS A 30 -1.045 6.905 -7.504 1.00 1.00 O ATOM 482 CB LYS A 30 -2.079 4.043 -6.562 1.00 1.00 C ATOM 483 CG LYS A 30 -2.506 3.362 -7.916 1.00 1.00 C ATOM 484 CD LYS A 30 -2.369 4.350 -9.133 1.00 1.00 C ATOM 485 CE LYS A 30 -3.526 4.197 -10.152 1.00 1.00 C ATOM 486 NZ LYS A 30 -4.828 4.543 -9.497 1.00 1.00 N ATOM 0 H LYS A 30 -0.052 3.013 -5.431 1.00 1.00 H new ATOM 0 HA LYS A 30 -0.182 4.552 -7.671 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -2.090 3.307 -5.758 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -2.798 4.818 -6.295 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -1.888 2.481 -8.091 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -3.538 3.018 -7.841 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -2.347 5.375 -8.764 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -1.419 4.172 -9.637 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -3.356 4.848 -11.010 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -3.558 3.175 -10.529 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -5.509 4.852 -10.220 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -5.201 3.707 -9.004 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -4.679 5.311 -8.812 1.00 1.00 H new ATOM 500 N THR A 31 -0.567 6.695 -5.356 1.00 1.00 N ATOM 501 CA THR A 31 -0.622 8.149 -4.981 1.00 1.00 C ATOM 502 C THR A 31 0.791 8.641 -4.585 1.00 1.00 C ATOM 503 O THR A 31 1.043 9.811 -4.372 1.00 1.00 O ATOM 504 CB THR A 31 -1.546 8.245 -3.812 1.00 1.00 C ATOM 505 OG1 THR A 31 -2.788 7.708 -4.239 1.00 1.00 O ATOM 506 CG2 THR A 31 -1.857 9.673 -3.390 1.00 1.00 C ATOM 0 H THR A 31 -0.352 6.094 -4.560 1.00 1.00 H new ATOM 0 HA THR A 31 -0.970 8.765 -5.811 1.00 1.00 H new ATOM 0 HB THR A 31 -1.069 7.732 -2.977 1.00 1.00 H new ATOM 0 HG1 THR A 31 -3.502 8.024 -3.647 1.00 1.00 H new ATOM 0 HG21 THR A 31 -2.534 9.661 -2.536 1.00 1.00 H new ATOM 0 HG22 THR A 31 -0.933 10.180 -3.114 1.00 1.00 H new ATOM 0 HG23 THR A 31 -2.328 10.203 -4.218 1.00 1.00 H new ATOM 514 N CYS A 32 1.639 7.665 -4.514 1.00 1.00 N ATOM 515 CA CYS A 32 3.069 7.798 -4.153 1.00 1.00 C ATOM 516 C CYS A 32 4.009 7.852 -5.368 1.00 1.00 C ATOM 517 O CYS A 32 4.020 6.969 -6.199 1.00 1.00 O ATOM 518 CB CYS A 32 3.349 6.606 -3.271 1.00 1.00 C ATOM 519 SG CYS A 32 2.112 6.111 -2.042 1.00 1.00 S ATOM 0 H CYS A 32 1.371 6.700 -4.709 1.00 1.00 H new ATOM 0 HA CYS A 32 3.258 8.746 -3.648 1.00 1.00 H new ATOM 0 HB2 CYS A 32 3.527 5.750 -3.922 1.00 1.00 H new ATOM 0 HB3 CYS A 32 4.280 6.802 -2.740 1.00 1.00 H new ATOM 524 N GLY A 33 4.810 8.881 -5.451 1.00 1.00 N ATOM 525 CA GLY A 33 5.752 9.011 -6.611 1.00 1.00 C ATOM 526 C GLY A 33 7.013 8.177 -6.417 1.00 1.00 C ATOM 527 O GLY A 33 8.112 8.654 -6.618 1.00 1.00 O ATOM 0 H GLY A 33 4.856 9.638 -4.769 1.00 1.00 H new ATOM 0 HA2 GLY A 33 5.247 8.698 -7.525 1.00 1.00 H new ATOM 0 HA3 GLY A 33 6.026 10.058 -6.740 1.00 1.00 H new ATOM 531 N THR A 34 6.803 6.947 -6.034 1.00 1.00 N ATOM 532 CA THR A 34 7.950 6.011 -5.808 1.00 1.00 C ATOM 533 C THR A 34 7.917 4.865 -6.840 1.00 1.00 C ATOM 534 O THR A 34 8.576 4.981 -7.856 1.00 1.00 O ATOM 535 CB THR A 34 7.846 5.526 -4.311 1.00 1.00 C ATOM 536 OG1 THR A 34 8.455 4.245 -4.195 1.00 1.00 O ATOM 537 CG2 THR A 34 6.395 5.326 -3.842 1.00 1.00 C ATOM 0 H THR A 34 5.881 6.544 -5.866 1.00 1.00 H new ATOM 0 HA THR A 34 8.917 6.493 -5.954 1.00 1.00 H new ATOM 0 HB THR A 34 8.326 6.298 -3.710 1.00 1.00 H new ATOM 0 HG1 THR A 34 7.793 3.596 -3.877 1.00 1.00 H new ATOM 0 HG21 THR A 34 6.391 4.992 -2.804 1.00 1.00 H new ATOM 0 HG22 THR A 34 5.854 6.269 -3.922 1.00 1.00 H new ATOM 0 HG23 THR A 34 5.911 4.575 -4.467 1.00 1.00 H new HETATM 545 N ABA A 35 7.183 3.811 -6.593 1.00 1.00 N HETATM 546 CA ABA A 35 7.143 2.687 -7.589 1.00 1.00 C HETATM 547 C ABA A 35 5.783 2.562 -8.311 1.00 1.00 C HETATM 548 O ABA A 35 4.957 3.448 -8.189 1.00 1.00 O HETATM 549 CB ABA A 35 7.470 1.369 -6.840 1.00 1.00 C HETATM 550 CG ABA A 35 8.790 1.491 -6.023 1.00 1.00 C HETATM 551 OXT ABA A 35 5.609 1.562 -8.981 1.00 1.00 O HETATM 0 HG3 ABA A 35 8.691 2.290 -5.288 1.00 1.00 H new HETATM 0 HG2 ABA A 35 9.616 1.719 -6.697 1.00 1.00 H new HETATM 0 HG1 ABA A 35 8.989 0.550 -5.511 1.00 1.00 H new HETATM 0 HB3 ABA A 35 7.559 0.553 -7.558 1.00 1.00 H new HETATM 0 HB2 ABA A 35 6.648 1.116 -6.170 1.00 1.00 H new HETATM 0 HA ABA A 35 7.879 2.896 -8.366 1.00 1.00 H new TER 559 ABA A 35