USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=13 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 HN2 : A 3 ABA N : A 2 SER C :(H bumps) 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 1 ARG N :NH3+ 154:sc=-0.00108 (180deg=-0.641) USER MOD Set 1.2: A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.103) USER MOD Single : A 10 SER OG : rot -92:sc= 1.81 USER MOD Single : A 13 THR OG1 : rot 149:sc= -1.51 USER MOD Single : A 16 GLN : amide:sc= -2.94 K(o=-2.9,f=-7.6!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS :FLIP no HD1:sc= -2.91 F(o=-3.6!,f=-2.9) USER MOD Single : A 20 SER OG : rot 180:sc= 0.0988 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 166:sc= 0 USER MOD Single : A 26 SER OG : rot 35:sc= 1.21 USER MOD Single : A 30 LYS NZ :NH3+ -112:sc= 1.25 (180deg=-0.741) USER MOD Single : A 31 THR OG1 : rot 109:sc= 0.0765 USER MOD Single : A 34 THR OG1 : rot -170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -4.868 12.107 7.341 1.00 1.00 N ATOM 2 CA ARG A 1 -4.987 11.765 5.881 1.00 1.00 C ATOM 3 C ARG A 1 -3.712 12.387 5.334 1.00 1.00 C ATOM 4 O ARG A 1 -3.719 13.170 4.408 1.00 1.00 O ATOM 5 CB ARG A 1 -6.288 12.442 5.263 1.00 1.00 C ATOM 6 CG ARG A 1 -7.259 11.419 4.612 1.00 1.00 C ATOM 7 CD ARG A 1 -8.221 10.788 5.651 1.00 1.00 C ATOM 8 NE ARG A 1 -8.176 9.301 5.459 1.00 1.00 N ATOM 9 CZ ARG A 1 -9.262 8.659 5.146 1.00 1.00 C ATOM 10 NH1 ARG A 1 -10.147 8.482 6.079 1.00 1.00 N ATOM 11 NH2 ARG A 1 -9.385 8.244 3.923 1.00 1.00 N ATOM 0 H1 ARG A 1 -5.816 12.149 7.766 1.00 1.00 H new ATOM 0 H2 ARG A 1 -4.304 11.378 7.823 1.00 1.00 H new ATOM 0 H3 ARG A 1 -4.401 13.031 7.444 1.00 1.00 H new ATOM 0 HA ARG A 1 -5.087 10.703 5.658 1.00 1.00 H new ATOM 0 HB2 ARG A 1 -6.815 12.985 6.048 1.00 1.00 H new ATOM 0 HB3 ARG A 1 -5.988 13.175 4.515 1.00 1.00 H new ATOM 0 HG2 ARG A 1 -7.840 11.915 3.835 1.00 1.00 H new ATOM 0 HG3 ARG A 1 -6.683 10.631 4.126 1.00 1.00 H new ATOM 0 HD2 ARG A 1 -7.919 11.053 6.664 1.00 1.00 H new ATOM 0 HD3 ARG A 1 -9.235 11.162 5.512 1.00 1.00 H new ATOM 0 HE ARG A 1 -7.297 8.796 5.574 1.00 1.00 H new ATOM 0 HH11 ARG A 1 -9.977 8.842 7.018 1.00 1.00 H new ATOM 0 HH12 ARG A 1 -11.012 7.983 5.873 1.00 1.00 H new ATOM 0 HH21 ARG A 1 -8.644 8.425 3.246 1.00 1.00 H new ATOM 0 HH22 ARG A 1 -10.223 7.736 3.639 1.00 1.00 H new ATOM 27 N SER A 2 -2.637 11.992 5.956 1.00 1.00 N ATOM 28 CA SER A 2 -1.299 12.512 5.571 1.00 1.00 C ATOM 29 C SER A 2 -0.330 11.347 5.311 1.00 1.00 C ATOM 30 O SER A 2 -0.744 10.224 5.507 1.00 1.00 O ATOM 31 CB SER A 2 -0.852 13.437 6.748 1.00 1.00 C ATOM 32 OG SER A 2 -1.942 13.454 7.689 1.00 1.00 O ATOM 0 H SER A 2 -2.630 11.322 6.725 1.00 1.00 H new ATOM 0 HA SER A 2 -1.317 13.080 4.641 1.00 1.00 H new ATOM 0 HB2 SER A 2 0.058 13.059 7.215 1.00 1.00 H new ATOM 0 HB3 SER A 2 -0.633 14.443 6.390 1.00 1.00 H new ATOM 0 HG SER A 2 -1.707 14.023 8.451 1.00 1.00 H new HETATM 38 N ABA A 3 0.881 11.619 4.881 1.00 1.00 N HETATM 39 CA ABA A 3 1.889 10.531 4.604 1.00 1.00 C HETATM 40 C ABA A 3 2.095 9.536 5.765 1.00 1.00 C HETATM 41 O ABA A 3 1.611 9.759 6.857 1.00 1.00 O HETATM 42 CB ABA A 3 3.240 11.202 4.254 1.00 1.00 C HETATM 43 CG ABA A 3 3.614 12.276 5.303 1.00 1.00 C HETATM 0 HG3 ABA A 3 3.699 11.811 6.285 1.00 1.00 H new HETATM 0 HG2 ABA A 3 2.840 13.043 5.330 1.00 1.00 H new HETATM 0 HG1 ABA A 3 4.567 12.732 5.033 1.00 1.00 H new HETATM 0 HB3 ABA A 3 3.178 11.659 3.266 1.00 1.00 H new HETATM 0 HB2 ABA A 3 4.024 10.446 4.207 1.00 1.00 H new HETATM 0 HA ABA A 3 1.496 9.938 3.778 1.00 1.00 H new ATOM 51 N ILE A 4 2.816 8.469 5.504 1.00 1.00 N ATOM 52 CA ILE A 4 3.073 7.437 6.557 1.00 1.00 C ATOM 53 C ILE A 4 4.544 7.424 6.988 1.00 1.00 C ATOM 54 O ILE A 4 4.866 7.813 8.091 1.00 1.00 O ATOM 55 CB ILE A 4 2.610 6.020 5.971 1.00 1.00 C ATOM 56 CG1 ILE A 4 3.474 4.769 6.412 1.00 1.00 C ATOM 57 CG2 ILE A 4 2.447 6.058 4.434 1.00 1.00 C ATOM 58 CD1 ILE A 4 4.460 4.268 5.306 1.00 1.00 C ATOM 0 H ILE A 4 3.240 8.269 4.598 1.00 1.00 H new ATOM 0 HA ILE A 4 2.504 7.669 7.457 1.00 1.00 H new ATOM 0 HB ILE A 4 1.638 5.861 6.437 1.00 1.00 H new ATOM 0 HG12 ILE A 4 4.044 5.028 7.305 1.00 1.00 H new ATOM 0 HG13 ILE A 4 2.804 3.954 6.686 1.00 1.00 H new ATOM 0 HG21 ILE A 4 2.132 5.077 4.077 1.00 1.00 H new ATOM 0 HG22 ILE A 4 1.695 6.800 4.166 1.00 1.00 H new ATOM 0 HG23 ILE A 4 3.399 6.323 3.974 1.00 1.00 H new ATOM 0 HD11 ILE A 4 5.018 3.409 5.678 1.00 1.00 H new ATOM 0 HD12 ILE A 4 3.896 3.977 4.420 1.00 1.00 H new ATOM 0 HD13 ILE A 4 5.154 5.068 5.048 1.00 1.00 H new ATOM 70 N ASP A 5 5.381 6.975 6.102 1.00 1.00 N ATOM 71 CA ASP A 5 6.845 6.891 6.367 1.00 1.00 C ATOM 72 C ASP A 5 7.619 7.157 5.069 1.00 1.00 C ATOM 73 O ASP A 5 7.409 8.158 4.417 1.00 1.00 O ATOM 74 CB ASP A 5 7.107 5.463 6.952 1.00 1.00 C ATOM 75 CG ASP A 5 8.542 5.306 7.457 1.00 1.00 C ATOM 76 OD1 ASP A 5 8.865 6.005 8.399 1.00 1.00 O ATOM 77 OD2 ASP A 5 9.216 4.486 6.847 1.00 1.00 O ATOM 0 H ASP A 5 5.105 6.652 5.175 1.00 1.00 H new ATOM 0 HA ASP A 5 7.186 7.641 7.081 1.00 1.00 H new ATOM 0 HB2 ASP A 5 6.412 5.273 7.770 1.00 1.00 H new ATOM 0 HB3 ASP A 5 6.909 4.715 6.185 1.00 1.00 H new ATOM 82 N THR A 6 8.477 6.223 4.756 1.00 1.00 N ATOM 83 CA THR A 6 9.388 6.174 3.563 1.00 1.00 C ATOM 84 C THR A 6 8.837 6.809 2.260 1.00 1.00 C ATOM 85 O THR A 6 9.572 7.235 1.392 1.00 1.00 O ATOM 86 CB THR A 6 9.743 4.643 3.430 1.00 1.00 C ATOM 87 OG1 THR A 6 10.545 4.441 2.276 1.00 1.00 O ATOM 88 CG2 THR A 6 8.495 3.777 3.168 1.00 1.00 C ATOM 0 H THR A 6 8.593 5.401 5.349 1.00 1.00 H new ATOM 0 HA THR A 6 10.265 6.803 3.718 1.00 1.00 H new ATOM 0 HB THR A 6 10.231 4.366 4.364 1.00 1.00 H new ATOM 0 HG1 THR A 6 10.767 3.490 2.194 1.00 1.00 H new ATOM 0 HG21 THR A 6 8.789 2.731 3.084 1.00 1.00 H new ATOM 0 HG22 THR A 6 7.793 3.891 3.994 1.00 1.00 H new ATOM 0 HG23 THR A 6 8.019 4.096 2.241 1.00 1.00 H new ATOM 96 N ILE A 7 7.541 6.853 2.169 1.00 1.00 N ATOM 97 CA ILE A 7 6.823 7.416 1.006 1.00 1.00 C ATOM 98 C ILE A 7 7.161 8.913 0.742 1.00 1.00 C ATOM 99 O ILE A 7 7.697 9.587 1.599 1.00 1.00 O ATOM 100 CB ILE A 7 5.307 7.163 1.318 1.00 1.00 C ATOM 101 CG1 ILE A 7 4.733 8.186 2.331 1.00 1.00 C ATOM 102 CG2 ILE A 7 5.127 5.752 1.975 1.00 1.00 C ATOM 103 CD1 ILE A 7 4.502 9.542 1.668 1.00 1.00 C ATOM 0 H ILE A 7 6.921 6.500 2.898 1.00 1.00 H new ATOM 0 HA ILE A 7 7.124 6.937 0.074 1.00 1.00 H new ATOM 0 HB ILE A 7 4.783 7.249 0.366 1.00 1.00 H new ATOM 0 HG12 ILE A 7 3.794 7.812 2.739 1.00 1.00 H new ATOM 0 HG13 ILE A 7 5.421 8.299 3.169 1.00 1.00 H new ATOM 0 HG21 ILE A 7 4.072 5.582 2.189 1.00 1.00 H new ATOM 0 HG22 ILE A 7 5.486 4.983 1.291 1.00 1.00 H new ATOM 0 HG23 ILE A 7 5.697 5.707 2.903 1.00 1.00 H new ATOM 0 HD11 ILE A 7 4.099 10.241 2.401 1.00 1.00 H new ATOM 0 HD12 ILE A 7 5.447 9.925 1.283 1.00 1.00 H new ATOM 0 HD13 ILE A 7 3.795 9.430 0.846 1.00 1.00 H new ATOM 115 N PRO A 8 6.846 9.396 -0.446 1.00 1.00 N ATOM 116 CA PRO A 8 6.784 10.844 -0.849 1.00 1.00 C ATOM 117 C PRO A 8 6.177 11.793 0.191 1.00 1.00 C ATOM 118 O PRO A 8 5.125 12.349 -0.040 1.00 1.00 O ATOM 119 CB PRO A 8 5.970 10.928 -2.130 1.00 1.00 C ATOM 120 CG PRO A 8 6.164 9.557 -2.754 1.00 1.00 C ATOM 121 CD PRO A 8 6.501 8.567 -1.635 1.00 1.00 C ATOM 0 HA PRO A 8 7.815 11.178 -0.969 1.00 1.00 H new ATOM 0 HB2 PRO A 8 4.919 11.133 -1.927 1.00 1.00 H new ATOM 0 HB3 PRO A 8 6.329 11.723 -2.784 1.00 1.00 H new ATOM 0 HG2 PRO A 8 5.260 9.246 -3.278 1.00 1.00 H new ATOM 0 HG3 PRO A 8 6.966 9.585 -3.492 1.00 1.00 H new ATOM 0 HD2 PRO A 8 5.654 7.914 -1.423 1.00 1.00 H new ATOM 0 HD3 PRO A 8 7.335 7.926 -1.919 1.00 1.00 H new ATOM 129 N LYS A 9 6.863 11.940 1.284 1.00 1.00 N ATOM 130 CA LYS A 9 6.477 12.807 2.449 1.00 1.00 C ATOM 131 C LYS A 9 5.428 13.912 2.192 1.00 1.00 C ATOM 132 O LYS A 9 5.705 15.097 2.255 1.00 1.00 O ATOM 133 CB LYS A 9 7.782 13.444 3.007 1.00 1.00 C ATOM 134 CG LYS A 9 7.683 13.543 4.558 1.00 1.00 C ATOM 135 CD LYS A 9 7.324 14.983 5.041 1.00 1.00 C ATOM 136 CE LYS A 9 8.586 15.690 5.570 1.00 1.00 C ATOM 137 NZ LYS A 9 9.563 15.841 4.449 1.00 1.00 N ATOM 0 H LYS A 9 7.749 11.457 1.433 1.00 1.00 H new ATOM 0 HA LYS A 9 5.973 12.145 3.154 1.00 1.00 H new ATOM 0 HB2 LYS A 9 8.645 12.841 2.724 1.00 1.00 H new ATOM 0 HB3 LYS A 9 7.930 14.434 2.576 1.00 1.00 H new ATOM 0 HG2 LYS A 9 6.928 12.844 4.916 1.00 1.00 H new ATOM 0 HG3 LYS A 9 8.632 13.241 5.000 1.00 1.00 H new ATOM 0 HD2 LYS A 9 6.894 15.555 4.219 1.00 1.00 H new ATOM 0 HD3 LYS A 9 6.568 14.935 5.825 1.00 1.00 H new ATOM 0 HE2 LYS A 9 8.327 16.667 5.979 1.00 1.00 H new ATOM 0 HE3 LYS A 9 9.029 15.112 6.381 1.00 1.00 H new ATOM 0 HZ1 LYS A 9 10.333 16.476 4.743 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 9.956 14.910 4.204 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 9.081 16.243 3.620 1.00 1.00 H new ATOM 151 N SER A 10 4.243 13.461 1.895 1.00 1.00 N ATOM 152 CA SER A 10 3.110 14.381 1.625 1.00 1.00 C ATOM 153 C SER A 10 1.788 13.799 2.161 1.00 1.00 C ATOM 154 O SER A 10 1.526 13.846 3.348 1.00 1.00 O ATOM 155 CB SER A 10 3.100 14.619 0.092 1.00 1.00 C ATOM 156 OG SER A 10 2.824 13.347 -0.474 1.00 1.00 O ATOM 0 H SER A 10 4.009 12.470 1.827 1.00 1.00 H new ATOM 0 HA SER A 10 3.224 15.334 2.142 1.00 1.00 H new ATOM 0 HB2 SER A 10 2.341 15.349 -0.189 1.00 1.00 H new ATOM 0 HB3 SER A 10 4.059 15.006 -0.254 1.00 1.00 H new ATOM 0 HG SER A 10 3.667 12.887 -0.671 1.00 1.00 H new ATOM 162 N ARG A 11 0.989 13.252 1.284 1.00 1.00 N ATOM 163 CA ARG A 11 -0.312 12.665 1.662 1.00 1.00 C ATOM 164 C ARG A 11 -0.596 11.277 1.094 1.00 1.00 C ATOM 165 O ARG A 11 -1.745 10.901 0.965 1.00 1.00 O ATOM 166 CB ARG A 11 -1.371 13.671 1.213 1.00 1.00 C ATOM 167 CG ARG A 11 -1.157 14.061 -0.286 1.00 1.00 C ATOM 168 CD ARG A 11 -1.738 15.449 -0.549 1.00 1.00 C ATOM 169 NE ARG A 11 -0.884 16.468 0.148 1.00 1.00 N ATOM 170 CZ ARG A 11 -0.427 17.487 -0.518 1.00 1.00 C ATOM 171 NH1 ARG A 11 -1.315 18.284 -1.032 1.00 1.00 N ATOM 172 NH2 ARG A 11 0.857 17.662 -0.641 1.00 1.00 N ATOM 0 H ARG A 11 1.201 13.190 0.288 1.00 1.00 H new ATOM 0 HA ARG A 11 -0.314 12.494 2.738 1.00 1.00 H new ATOM 0 HB2 ARG A 11 -2.365 13.244 1.345 1.00 1.00 H new ATOM 0 HB3 ARG A 11 -1.321 14.563 1.837 1.00 1.00 H new ATOM 0 HG2 ARG A 11 -0.094 14.051 -0.525 1.00 1.00 H new ATOM 0 HG3 ARG A 11 -1.637 13.327 -0.934 1.00 1.00 H new ATOM 0 HD2 ARG A 11 -1.768 15.650 -1.620 1.00 1.00 H new ATOM 0 HD3 ARG A 11 -2.764 15.504 -0.186 1.00 1.00 H new ATOM 0 HE ARG A 11 -0.664 16.362 1.138 1.00 1.00 H new ATOM 0 HH11 ARG A 11 -2.308 18.093 -0.902 1.00 1.00 H new ATOM 0 HH12 ARG A 11 -1.019 19.101 -1.566 1.00 1.00 H new ATOM 0 HH21 ARG A 11 1.505 17.000 -0.215 1.00 1.00 H new ATOM 0 HH22 ARG A 11 1.215 18.461 -1.164 1.00 1.00 H new ATOM 186 N CYS A 12 0.432 10.548 0.776 1.00 1.00 N ATOM 187 CA CYS A 12 0.199 9.189 0.219 1.00 1.00 C ATOM 188 C CYS A 12 0.458 8.190 1.354 1.00 1.00 C ATOM 189 O CYS A 12 1.379 8.327 2.141 1.00 1.00 O ATOM 190 CB CYS A 12 1.159 8.933 -0.964 1.00 1.00 C ATOM 191 SG CYS A 12 2.774 8.232 -0.514 1.00 1.00 S ATOM 0 H CYS A 12 1.408 10.826 0.875 1.00 1.00 H new ATOM 0 HA CYS A 12 -0.819 9.085 -0.156 1.00 1.00 H new ATOM 0 HB2 CYS A 12 0.671 8.258 -1.667 1.00 1.00 H new ATOM 0 HB3 CYS A 12 1.323 9.875 -1.488 1.00 1.00 H new ATOM 196 N THR A 13 -0.396 7.210 1.434 1.00 1.00 N ATOM 197 CA THR A 13 -0.278 6.172 2.476 1.00 1.00 C ATOM 198 C THR A 13 -0.910 4.887 2.010 1.00 1.00 C ATOM 199 O THR A 13 -1.850 4.959 1.241 1.00 1.00 O ATOM 200 CB THR A 13 -0.990 6.667 3.761 1.00 1.00 C ATOM 201 OG1 THR A 13 -2.225 5.977 3.944 1.00 1.00 O ATOM 202 CG2 THR A 13 -1.518 8.083 3.667 1.00 1.00 C ATOM 0 H THR A 13 -1.188 7.088 0.802 1.00 1.00 H new ATOM 0 HA THR A 13 0.776 5.986 2.681 1.00 1.00 H new ATOM 0 HB THR A 13 -0.229 6.534 4.530 1.00 1.00 H new ATOM 0 HG1 THR A 13 -2.413 5.892 4.902 1.00 1.00 H new ATOM 0 HG21 THR A 13 -2.002 8.354 4.605 1.00 1.00 H new ATOM 0 HG22 THR A 13 -0.692 8.767 3.474 1.00 1.00 H new ATOM 0 HG23 THR A 13 -2.241 8.148 2.854 1.00 1.00 H new ATOM 210 N ALA A 14 -0.440 3.764 2.483 1.00 1.00 N ATOM 211 CA ALA A 14 -1.073 2.487 2.035 1.00 1.00 C ATOM 212 C ALA A 14 -2.509 2.478 2.595 1.00 1.00 C ATOM 213 O ALA A 14 -3.330 1.657 2.242 1.00 1.00 O ATOM 214 CB ALA A 14 -0.308 1.279 2.600 1.00 1.00 C ATOM 0 H ALA A 14 0.333 3.673 3.142 1.00 1.00 H new ATOM 0 HA ALA A 14 -1.062 2.420 0.947 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -0.783 0.358 2.263 1.00 1.00 H new ATOM 0 HB2 ALA A 14 0.723 1.305 2.249 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.321 1.317 3.689 1.00 1.00 H new ATOM 220 N PHE A 15 -2.775 3.406 3.479 1.00 1.00 N ATOM 221 CA PHE A 15 -4.110 3.526 4.092 1.00 1.00 C ATOM 222 C PHE A 15 -5.003 4.296 3.117 1.00 1.00 C ATOM 223 O PHE A 15 -6.132 4.598 3.440 1.00 1.00 O ATOM 224 CB PHE A 15 -4.014 4.311 5.385 1.00 1.00 C ATOM 225 CG PHE A 15 -2.671 4.133 6.088 1.00 1.00 C ATOM 226 CD1 PHE A 15 -2.086 2.893 6.210 1.00 1.00 C ATOM 227 CD2 PHE A 15 -2.032 5.237 6.602 1.00 1.00 C ATOM 228 CE1 PHE A 15 -0.873 2.763 6.839 1.00 1.00 C ATOM 229 CE2 PHE A 15 -0.821 5.118 7.232 1.00 1.00 C ATOM 230 CZ PHE A 15 -0.232 3.875 7.356 1.00 1.00 C ATOM 0 H PHE A 15 -2.098 4.097 3.802 1.00 1.00 H new ATOM 0 HA PHE A 15 -4.516 2.537 4.303 1.00 1.00 H new ATOM 0 HB2 PHE A 15 -4.171 5.369 5.175 1.00 1.00 H new ATOM 0 HB3 PHE A 15 -4.814 3.997 6.055 1.00 1.00 H new ATOM 0 HD1 PHE A 15 -2.582 2.021 5.810 1.00 1.00 H new ATOM 0 HD2 PHE A 15 -2.491 6.210 6.508 1.00 1.00 H new ATOM 0 HE1 PHE A 15 -0.417 1.788 6.931 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -0.329 5.993 7.630 1.00 1.00 H new ATOM 0 HZ PHE A 15 0.721 3.772 7.853 1.00 1.00 H new ATOM 240 N GLN A 16 -4.444 4.637 1.978 1.00 1.00 N ATOM 241 CA GLN A 16 -5.181 5.379 0.910 1.00 1.00 C ATOM 242 C GLN A 16 -4.634 5.062 -0.495 1.00 1.00 C ATOM 243 O GLN A 16 -5.306 4.451 -1.299 1.00 1.00 O ATOM 244 CB GLN A 16 -5.088 6.917 1.134 1.00 1.00 C ATOM 245 CG GLN A 16 -4.657 7.251 2.575 1.00 1.00 C ATOM 246 CD GLN A 16 -5.037 8.681 2.941 1.00 1.00 C ATOM 247 OE1 GLN A 16 -5.188 9.047 4.092 1.00 1.00 O ATOM 248 NE2 GLN A 16 -5.207 9.513 1.963 1.00 1.00 N ATOM 0 H GLN A 16 -3.475 4.423 1.741 1.00 1.00 H new ATOM 0 HA GLN A 16 -6.219 5.052 0.971 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -4.374 7.346 0.431 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -6.055 7.375 0.926 1.00 1.00 H new ATOM 0 HG2 GLN A 16 -5.129 6.556 3.270 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -3.580 7.120 2.676 1.00 1.00 H new ATOM 0 HE21 GLN A 16 -5.079 9.201 1.000 1.00 1.00 H new ATOM 0 HE22 GLN A 16 -5.469 10.480 2.156 1.00 1.00 H new ATOM 257 N CYS A 17 -3.409 5.495 -0.720 1.00 1.00 N ATOM 258 CA CYS A 17 -2.652 5.320 -2.026 1.00 1.00 C ATOM 259 C CYS A 17 -3.054 4.080 -2.775 1.00 1.00 C ATOM 260 O CYS A 17 -3.248 4.060 -3.975 1.00 1.00 O ATOM 261 CB CYS A 17 -1.091 5.180 -1.841 1.00 1.00 C ATOM 262 SG CYS A 17 -0.010 5.772 -3.187 1.00 1.00 S ATOM 0 H CYS A 17 -2.868 5.992 -0.012 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.907 6.229 -2.571 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.814 5.713 -0.932 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.868 4.126 -1.673 1.00 1.00 H new ATOM 267 N LYS A 18 -3.140 3.065 -1.970 1.00 1.00 N ATOM 268 CA LYS A 18 -3.514 1.731 -2.493 1.00 1.00 C ATOM 269 C LYS A 18 -3.754 0.692 -1.395 1.00 1.00 C ATOM 270 O LYS A 18 -2.944 -0.199 -1.240 1.00 1.00 O ATOM 271 CB LYS A 18 -2.369 1.268 -3.453 1.00 1.00 C ATOM 272 CG LYS A 18 -2.865 0.106 -4.327 1.00 1.00 C ATOM 273 CD LYS A 18 -3.971 0.639 -5.278 1.00 1.00 C ATOM 274 CE LYS A 18 -3.460 0.686 -6.701 1.00 1.00 C ATOM 275 NZ LYS A 18 -3.662 -0.653 -7.349 1.00 1.00 N ATOM 0 H LYS A 18 -2.966 3.103 -0.966 1.00 1.00 H new ATOM 0 HA LYS A 18 -4.465 1.816 -3.018 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -2.051 2.099 -4.082 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -1.500 0.955 -2.874 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -2.040 -0.313 -4.903 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -3.257 -0.697 -3.702 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -4.850 -0.003 -5.221 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -4.283 1.635 -4.963 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -3.987 1.457 -7.263 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -2.403 0.951 -6.711 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -3.311 -0.622 -8.327 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -3.140 -1.378 -6.817 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -4.675 -0.888 -7.352 1.00 1.00 H new ATOM 289 N HIS A 19 -4.831 0.826 -0.670 1.00 1.00 N ATOM 290 CA HIS A 19 -5.179 -0.131 0.429 1.00 1.00 C ATOM 291 C HIS A 19 -4.668 -1.581 0.217 1.00 1.00 C ATOM 292 O HIS A 19 -3.617 -1.984 0.695 1.00 1.00 O ATOM 293 CB HIS A 19 -6.704 -0.083 0.544 1.00 1.00 C ATOM 294 CG HIS A 19 -7.134 1.221 1.206 1.00 1.00 C ATOM 295 ND1 HIS A 19 -7.533 2.388 0.597 1.00 1.00 N flip ATOM 296 CD2 HIS A 19 -7.164 1.348 2.496 1.00 1.00 C flip ATOM 297 CE1 HIS A 19 -7.817 3.258 1.525 1.00 1.00 C flip ATOM 298 NE2 HIS A 19 -7.576 2.578 2.618 1.00 1.00 N flip ATOM 0 H HIS A 19 -5.506 1.580 -0.795 1.00 1.00 H new ATOM 0 HA HIS A 19 -4.677 0.174 1.347 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -7.155 -0.165 -0.445 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -7.060 -0.932 1.128 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -6.915 0.629 3.262 1.00 1.00 H new ATOM 0 HE1 HIS A 19 -8.162 4.276 1.420 1.00 1.00 H new ATOM 0 HE2 HIS A 19 -7.707 2.999 3.538 1.00 1.00 H new ATOM 306 N SER A 20 -5.439 -2.343 -0.513 1.00 1.00 N ATOM 307 CA SER A 20 -5.060 -3.750 -0.785 1.00 1.00 C ATOM 308 C SER A 20 -3.944 -3.820 -1.840 1.00 1.00 C ATOM 309 O SER A 20 -4.137 -4.090 -3.011 1.00 1.00 O ATOM 310 CB SER A 20 -6.318 -4.511 -1.262 1.00 1.00 C ATOM 311 OG SER A 20 -7.437 -3.740 -0.816 1.00 1.00 O ATOM 0 H SER A 20 -6.319 -2.044 -0.933 1.00 1.00 H new ATOM 0 HA SER A 20 -4.675 -4.211 0.124 1.00 1.00 H new ATOM 0 HB2 SER A 20 -6.323 -4.615 -2.347 1.00 1.00 H new ATOM 0 HB3 SER A 20 -6.347 -5.518 -0.845 1.00 1.00 H new ATOM 0 HG SER A 20 -8.268 -4.178 -1.094 1.00 1.00 H new ATOM 317 N ALA A 21 -2.774 -3.545 -1.342 1.00 1.00 N ATOM 318 CA ALA A 21 -1.529 -3.552 -2.160 1.00 1.00 C ATOM 319 C ALA A 21 -0.343 -3.187 -1.300 1.00 1.00 C ATOM 320 O ALA A 21 0.775 -3.349 -1.732 1.00 1.00 O ATOM 321 CB ALA A 21 -1.606 -2.544 -3.290 1.00 1.00 C ATOM 0 H ALA A 21 -2.623 -3.306 -0.362 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.418 -4.555 -2.571 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -0.682 -2.574 -3.868 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -2.448 -2.788 -3.938 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -1.744 -1.545 -2.877 1.00 1.00 H new ATOM 327 N LYS A 22 -0.563 -2.694 -0.115 1.00 1.00 N ATOM 328 CA LYS A 22 0.621 -2.342 0.733 1.00 1.00 C ATOM 329 C LYS A 22 1.611 -3.508 0.921 1.00 1.00 C ATOM 330 O LYS A 22 2.762 -3.320 1.236 1.00 1.00 O ATOM 331 CB LYS A 22 0.103 -1.848 2.093 1.00 1.00 C ATOM 332 CG LYS A 22 -0.434 -2.975 3.014 1.00 1.00 C ATOM 333 CD LYS A 22 -0.654 -2.317 4.387 1.00 1.00 C ATOM 334 CE LYS A 22 -1.522 -3.190 5.325 1.00 1.00 C ATOM 335 NZ LYS A 22 -1.160 -2.933 6.761 1.00 1.00 N ATOM 0 H LYS A 22 -1.479 -2.521 0.299 1.00 1.00 H new ATOM 0 HA LYS A 22 1.185 -1.563 0.220 1.00 1.00 H new ATOM 0 HB2 LYS A 22 0.909 -1.325 2.608 1.00 1.00 H new ATOM 0 HB3 LYS A 22 -0.692 -1.121 1.925 1.00 1.00 H new ATOM 0 HG2 LYS A 22 -1.364 -3.390 2.625 1.00 1.00 H new ATOM 0 HG3 LYS A 22 0.278 -3.798 3.083 1.00 1.00 H new ATOM 0 HD2 LYS A 22 0.312 -2.132 4.857 1.00 1.00 H new ATOM 0 HD3 LYS A 22 -1.133 -1.348 4.250 1.00 1.00 H new ATOM 0 HE2 LYS A 22 -2.577 -2.970 5.164 1.00 1.00 H new ATOM 0 HE3 LYS A 22 -1.377 -4.244 5.089 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 -1.750 -3.525 7.379 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 -0.158 -3.165 6.913 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 -1.321 -1.930 6.986 1.00 1.00 H new ATOM 349 N TYR A 23 1.120 -4.690 0.696 1.00 1.00 N ATOM 350 CA TYR A 23 1.960 -5.922 0.845 1.00 1.00 C ATOM 351 C TYR A 23 2.507 -6.349 -0.537 1.00 1.00 C ATOM 352 O TYR A 23 3.133 -7.375 -0.693 1.00 1.00 O ATOM 353 CB TYR A 23 1.046 -6.990 1.483 1.00 1.00 C ATOM 354 CG TYR A 23 -0.249 -7.022 0.666 1.00 1.00 C ATOM 355 CD1 TYR A 23 -0.342 -7.823 -0.447 1.00 1.00 C ATOM 356 CD2 TYR A 23 -1.321 -6.227 1.019 1.00 1.00 C ATOM 357 CE1 TYR A 23 -1.488 -7.828 -1.204 1.00 1.00 C ATOM 358 CE2 TYR A 23 -2.467 -6.231 0.262 1.00 1.00 C ATOM 359 CZ TYR A 23 -2.560 -7.030 -0.858 1.00 1.00 C ATOM 360 OH TYR A 23 -3.702 -7.010 -1.629 1.00 1.00 O ATOM 0 H TYR A 23 0.157 -4.865 0.410 1.00 1.00 H new ATOM 0 HA TYR A 23 2.833 -5.763 1.478 1.00 1.00 H new ATOM 0 HB2 TYR A 23 1.531 -7.966 1.475 1.00 1.00 H new ATOM 0 HB3 TYR A 23 0.838 -6.746 2.525 1.00 1.00 H new ATOM 0 HD1 TYR A 23 0.490 -8.452 -0.728 1.00 1.00 H new ATOM 0 HD2 TYR A 23 -1.258 -5.599 1.895 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -1.551 -8.461 -2.077 1.00 1.00 H new ATOM 0 HE2 TYR A 23 -3.300 -5.605 0.546 1.00 1.00 H new ATOM 0 HH TYR A 23 -4.426 -6.576 -1.130 1.00 1.00 H new ATOM 370 N ARG A 24 2.223 -5.517 -1.498 1.00 1.00 N ATOM 371 CA ARG A 24 2.639 -5.691 -2.905 1.00 1.00 C ATOM 372 C ARG A 24 3.699 -4.649 -3.217 1.00 1.00 C ATOM 373 O ARG A 24 4.712 -4.997 -3.787 1.00 1.00 O ATOM 374 CB ARG A 24 1.419 -5.520 -3.775 1.00 1.00 C ATOM 375 CG ARG A 24 0.752 -6.907 -3.895 1.00 1.00 C ATOM 376 CD ARG A 24 -0.740 -6.779 -4.205 1.00 1.00 C ATOM 377 NE ARG A 24 -0.942 -5.590 -5.083 1.00 1.00 N ATOM 378 CZ ARG A 24 -0.938 -5.775 -6.361 1.00 1.00 C ATOM 379 NH1 ARG A 24 -2.055 -6.100 -6.933 1.00 1.00 N ATOM 380 NH2 ARG A 24 0.197 -5.623 -6.967 1.00 1.00 N ATOM 0 H ARG A 24 1.681 -4.667 -1.344 1.00 1.00 H new ATOM 0 HA ARG A 24 3.062 -6.679 -3.088 1.00 1.00 H new ATOM 0 HB2 ARG A 24 0.731 -4.798 -3.336 1.00 1.00 H new ATOM 0 HB3 ARG A 24 1.697 -5.139 -4.758 1.00 1.00 H new ATOM 0 HG2 ARG A 24 1.241 -7.482 -4.681 1.00 1.00 H new ATOM 0 HG3 ARG A 24 0.887 -7.460 -2.965 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -1.103 -7.680 -4.699 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -1.310 -6.670 -3.283 1.00 1.00 H new ATOM 0 HE ARG A 24 -1.079 -4.660 -4.686 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -2.903 -6.202 -6.375 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -2.086 -6.253 -7.941 1.00 1.00 H new ATOM 0 HH21 ARG A 24 1.029 -5.370 -6.435 1.00 1.00 H new ATOM 0 HH22 ARG A 24 0.258 -5.757 -7.976 1.00 1.00 H new ATOM 394 N LEU A 25 3.461 -3.406 -2.868 1.00 1.00 N ATOM 395 CA LEU A 25 4.505 -2.394 -3.152 1.00 1.00 C ATOM 396 C LEU A 25 5.277 -2.481 -1.838 1.00 1.00 C ATOM 397 O LEU A 25 6.311 -3.108 -1.771 1.00 1.00 O ATOM 398 CB LEU A 25 3.917 -0.962 -3.363 1.00 1.00 C ATOM 399 CG LEU A 25 2.377 -0.818 -3.409 1.00 1.00 C ATOM 400 CD1 LEU A 25 1.680 -1.816 -4.377 1.00 1.00 C ATOM 401 CD2 LEU A 25 1.846 -0.825 -2.020 1.00 1.00 C ATOM 0 H LEU A 25 2.614 -3.064 -2.413 1.00 1.00 H new ATOM 0 HA LEU A 25 5.077 -2.569 -4.063 1.00 1.00 H new ATOM 0 HB2 LEU A 25 4.290 -0.325 -2.561 1.00 1.00 H new ATOM 0 HB3 LEU A 25 4.319 -0.568 -4.297 1.00 1.00 H new ATOM 0 HG LEU A 25 2.129 0.146 -3.854 1.00 1.00 H new ATOM 0 HD11 LEU A 25 0.603 -1.653 -4.354 1.00 1.00 H new ATOM 0 HD12 LEU A 25 2.049 -1.658 -5.390 1.00 1.00 H new ATOM 0 HD13 LEU A 25 1.899 -2.838 -4.066 1.00 1.00 H new ATOM 0 HD21 LEU A 25 0.761 -0.724 -2.045 1.00 1.00 H new ATOM 0 HD22 LEU A 25 2.112 -1.763 -1.534 1.00 1.00 H new ATOM 0 HD23 LEU A 25 2.275 0.007 -1.462 1.00 1.00 H new ATOM 413 N SER A 26 4.745 -1.848 -0.834 1.00 1.00 N ATOM 414 CA SER A 26 5.333 -1.822 0.539 1.00 1.00 C ATOM 415 C SER A 26 4.424 -0.953 1.390 1.00 1.00 C ATOM 416 O SER A 26 4.087 -1.269 2.512 1.00 1.00 O ATOM 417 CB SER A 26 6.752 -1.199 0.576 1.00 1.00 C ATOM 418 OG SER A 26 7.626 -2.303 0.379 1.00 1.00 O ATOM 0 H SER A 26 3.878 -1.317 -0.912 1.00 1.00 H new ATOM 0 HA SER A 26 5.415 -2.848 0.898 1.00 1.00 H new ATOM 0 HB2 SER A 26 6.877 -0.448 -0.204 1.00 1.00 H new ATOM 0 HB3 SER A 26 6.944 -0.704 1.528 1.00 1.00 H new ATOM 0 HG SER A 26 7.211 -2.943 -0.236 1.00 1.00 H new ATOM 424 N PHE A 27 4.046 0.150 0.793 1.00 1.00 N ATOM 425 CA PHE A 27 3.162 1.130 1.478 1.00 1.00 C ATOM 426 C PHE A 27 2.430 2.083 0.523 1.00 1.00 C ATOM 427 O PHE A 27 1.223 2.095 0.397 1.00 1.00 O ATOM 428 CB PHE A 27 3.998 1.990 2.430 1.00 1.00 C ATOM 429 CG PHE A 27 4.344 1.256 3.725 1.00 1.00 C ATOM 430 CD1 PHE A 27 3.396 1.081 4.710 1.00 1.00 C ATOM 431 CD2 PHE A 27 5.618 0.756 3.917 1.00 1.00 C ATOM 432 CE1 PHE A 27 3.720 0.416 5.872 1.00 1.00 C ATOM 433 CE2 PHE A 27 5.944 0.091 5.076 1.00 1.00 C ATOM 434 CZ PHE A 27 4.995 -0.083 6.059 1.00 1.00 C ATOM 0 H PHE A 27 4.319 0.412 -0.154 1.00 1.00 H new ATOM 0 HA PHE A 27 2.411 0.537 2.000 1.00 1.00 H new ATOM 0 HB2 PHE A 27 4.918 2.292 1.930 1.00 1.00 H new ATOM 0 HB3 PHE A 27 3.450 2.902 2.667 1.00 1.00 H new ATOM 0 HD1 PHE A 27 2.397 1.466 4.570 1.00 1.00 H new ATOM 0 HD2 PHE A 27 6.365 0.889 3.149 1.00 1.00 H new ATOM 0 HE1 PHE A 27 2.973 0.284 6.641 1.00 1.00 H new ATOM 0 HE2 PHE A 27 6.943 -0.294 5.215 1.00 1.00 H new ATOM 0 HZ PHE A 27 5.246 -0.606 6.970 1.00 1.00 H new ATOM 444 N CYS A 28 3.246 2.860 -0.124 1.00 1.00 N ATOM 445 CA CYS A 28 2.779 3.885 -1.100 1.00 1.00 C ATOM 446 C CYS A 28 3.177 3.516 -2.531 1.00 1.00 C ATOM 447 O CYS A 28 4.130 2.781 -2.722 1.00 1.00 O ATOM 448 CB CYS A 28 3.417 5.209 -0.666 1.00 1.00 C ATOM 449 SG CYS A 28 2.456 6.403 0.306 1.00 1.00 S ATOM 0 H CYS A 28 4.259 2.827 -0.013 1.00 1.00 H new ATOM 0 HA CYS A 28 1.691 3.956 -1.103 1.00 1.00 H new ATOM 0 HB2 CYS A 28 4.310 4.965 -0.090 1.00 1.00 H new ATOM 0 HB3 CYS A 28 3.750 5.720 -1.569 1.00 1.00 H new ATOM 454 N ARG A 29 2.433 4.039 -3.479 1.00 1.00 N ATOM 455 CA ARG A 29 2.692 3.777 -4.929 1.00 1.00 C ATOM 456 C ARG A 29 1.792 4.520 -5.946 1.00 1.00 C ATOM 457 O ARG A 29 2.115 5.601 -6.371 1.00 1.00 O ATOM 458 CB ARG A 29 2.571 2.287 -5.164 1.00 1.00 C ATOM 459 CG ARG A 29 3.480 1.904 -6.279 1.00 1.00 C ATOM 460 CD ARG A 29 3.314 0.420 -6.434 1.00 1.00 C ATOM 461 NE ARG A 29 2.341 0.301 -7.521 1.00 1.00 N ATOM 462 CZ ARG A 29 2.592 -0.588 -8.423 1.00 1.00 C ATOM 463 NH1 ARG A 29 3.734 -0.464 -9.046 1.00 1.00 N ATOM 464 NH2 ARG A 29 1.682 -1.509 -8.601 1.00 1.00 N ATOM 0 H ARG A 29 1.637 4.652 -3.301 1.00 1.00 H new ATOM 0 HA ARG A 29 3.691 4.171 -5.117 1.00 1.00 H new ATOM 0 HB2 ARG A 29 2.832 1.739 -4.259 1.00 1.00 H new ATOM 0 HB3 ARG A 29 1.542 2.026 -5.409 1.00 1.00 H new ATOM 0 HG2 ARG A 29 3.217 2.427 -7.198 1.00 1.00 H new ATOM 0 HG3 ARG A 29 4.514 2.162 -6.050 1.00 1.00 H new ATOM 0 HD2 ARG A 29 4.257 -0.066 -6.683 1.00 1.00 H new ATOM 0 HD3 ARG A 29 2.950 -0.042 -5.516 1.00 1.00 H new ATOM 0 HE ARG A 29 1.509 0.889 -7.564 1.00 1.00 H new ATOM 0 HH11 ARG A 29 4.364 0.302 -8.808 1.00 1.00 H new ATOM 0 HH12 ARG A 29 3.995 -1.133 -9.771 1.00 1.00 H new ATOM 0 HH21 ARG A 29 0.829 -1.499 -8.041 1.00 1.00 H new ATOM 0 HH22 ARG A 29 1.824 -2.238 -9.300 1.00 1.00 H new ATOM 478 N LYS A 30 0.682 3.936 -6.315 1.00 1.00 N ATOM 479 CA LYS A 30 -0.253 4.593 -7.319 1.00 1.00 C ATOM 480 C LYS A 30 -0.452 6.125 -7.184 1.00 1.00 C ATOM 481 O LYS A 30 -0.483 6.853 -8.160 1.00 1.00 O ATOM 482 CB LYS A 30 -1.659 3.896 -7.238 1.00 1.00 C ATOM 483 CG LYS A 30 -2.785 4.667 -8.038 1.00 1.00 C ATOM 484 CD LYS A 30 -2.517 4.617 -9.576 1.00 1.00 C ATOM 485 CE LYS A 30 -3.226 5.784 -10.315 1.00 1.00 C ATOM 486 NZ LYS A 30 -2.579 7.078 -9.934 1.00 1.00 N ATOM 0 H LYS A 30 0.369 3.028 -5.971 1.00 1.00 H new ATOM 0 HA LYS A 30 0.239 4.457 -8.282 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -1.577 2.881 -7.627 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -1.957 3.814 -6.193 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -3.757 4.225 -7.821 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -2.825 5.705 -7.706 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -1.444 4.666 -9.761 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -2.866 3.665 -9.977 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -3.164 5.637 -11.393 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -4.285 5.804 -10.056 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -3.243 7.645 -9.370 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -1.724 6.887 -9.373 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -2.319 7.602 -10.794 1.00 1.00 H new ATOM 500 N THR A 31 -0.593 6.531 -5.963 1.00 1.00 N ATOM 501 CA THR A 31 -0.812 7.968 -5.544 1.00 1.00 C ATOM 502 C THR A 31 0.445 8.579 -4.934 1.00 1.00 C ATOM 503 O THR A 31 0.515 9.707 -4.492 1.00 1.00 O ATOM 504 CB THR A 31 -1.924 7.878 -4.579 1.00 1.00 C ATOM 505 OG1 THR A 31 -2.851 6.996 -5.217 1.00 1.00 O ATOM 506 CG2 THR A 31 -2.667 9.194 -4.355 1.00 1.00 C ATOM 0 H THR A 31 -0.565 5.889 -5.171 1.00 1.00 H new ATOM 0 HA THR A 31 -1.044 8.626 -6.382 1.00 1.00 H new ATOM 0 HB THR A 31 -1.537 7.567 -3.609 1.00 1.00 H new ATOM 0 HG1 THR A 31 -2.859 6.135 -4.748 1.00 1.00 H new ATOM 0 HG21 THR A 31 -3.469 9.041 -3.632 1.00 1.00 H new ATOM 0 HG22 THR A 31 -1.973 9.943 -3.974 1.00 1.00 H new ATOM 0 HG23 THR A 31 -3.090 9.538 -5.299 1.00 1.00 H new ATOM 514 N CYS A 32 1.396 7.720 -4.953 1.00 1.00 N ATOM 515 CA CYS A 32 2.745 7.982 -4.439 1.00 1.00 C ATOM 516 C CYS A 32 3.851 8.011 -5.495 1.00 1.00 C ATOM 517 O CYS A 32 4.941 8.433 -5.177 1.00 1.00 O ATOM 518 CB CYS A 32 2.983 6.915 -3.430 1.00 1.00 C ATOM 519 SG CYS A 32 1.658 6.448 -2.291 1.00 1.00 S ATOM 0 H CYS A 32 1.283 6.780 -5.332 1.00 1.00 H new ATOM 0 HA CYS A 32 2.787 8.989 -4.023 1.00 1.00 H new ATOM 0 HB2 CYS A 32 3.280 6.016 -3.970 1.00 1.00 H new ATOM 0 HB3 CYS A 32 3.838 7.222 -2.827 1.00 1.00 H new ATOM 524 N GLY A 33 3.575 7.579 -6.696 1.00 1.00 N ATOM 525 CA GLY A 33 4.596 7.558 -7.797 1.00 1.00 C ATOM 526 C GLY A 33 5.987 7.088 -7.328 1.00 1.00 C ATOM 527 O GLY A 33 6.973 7.372 -7.977 1.00 1.00 O ATOM 0 H GLY A 33 2.658 7.228 -6.972 1.00 1.00 H new ATOM 0 HA2 GLY A 33 4.248 6.901 -8.594 1.00 1.00 H new ATOM 0 HA3 GLY A 33 4.682 8.558 -8.223 1.00 1.00 H new ATOM 531 N THR A 34 6.026 6.381 -6.232 1.00 1.00 N ATOM 532 CA THR A 34 7.325 5.882 -5.685 1.00 1.00 C ATOM 533 C THR A 34 7.714 4.427 -5.983 1.00 1.00 C ATOM 534 O THR A 34 8.882 4.171 -6.199 1.00 1.00 O ATOM 535 CB THR A 34 7.235 6.146 -4.173 1.00 1.00 C ATOM 536 OG1 THR A 34 8.551 6.157 -3.641 1.00 1.00 O ATOM 537 CG2 THR A 34 6.510 5.043 -3.366 1.00 1.00 C ATOM 0 H THR A 34 5.205 6.124 -5.684 1.00 1.00 H new ATOM 0 HA THR A 34 8.132 6.411 -6.192 1.00 1.00 H new ATOM 0 HB THR A 34 6.683 7.082 -4.080 1.00 1.00 H new ATOM 0 HG1 THR A 34 8.508 6.166 -2.662 1.00 1.00 H new ATOM 0 HG21 THR A 34 6.495 5.315 -2.311 1.00 1.00 H new ATOM 0 HG22 THR A 34 5.487 4.939 -3.729 1.00 1.00 H new ATOM 0 HG23 THR A 34 7.036 4.096 -3.489 1.00 1.00 H new HETATM 545 N ABA A 35 6.747 3.547 -5.975 1.00 1.00 N HETATM 546 CA ABA A 35 7.013 2.086 -6.249 1.00 1.00 C HETATM 547 C ABA A 35 6.230 1.481 -7.470 1.00 1.00 C HETATM 548 O ABA A 35 5.631 2.249 -8.202 1.00 1.00 O HETATM 549 CB ABA A 35 6.679 1.328 -4.915 1.00 1.00 C HETATM 550 CG ABA A 35 7.872 1.392 -3.937 1.00 1.00 C HETATM 551 OXT ABA A 35 6.251 0.268 -7.634 1.00 1.00 O HETATM 0 HG3 ABA A 35 8.096 2.433 -3.704 1.00 1.00 H new HETATM 0 HG2 ABA A 35 8.745 0.928 -4.397 1.00 1.00 H new HETATM 0 HG1 ABA A 35 7.619 0.861 -3.019 1.00 1.00 H new HETATM 0 HB3 ABA A 35 6.436 0.288 -5.133 1.00 1.00 H new HETATM 0 HB2 ABA A 35 5.798 1.770 -4.451 1.00 1.00 H new HETATM 0 HA ABA A 35 8.055 1.969 -6.547 1.00 1.00 H new TER 559 ABA A 35