USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 220 hydrogens (9 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 6 HYP H : A 6 HYP N : A 5 LYS C :(H bumps) USER MOD Set 1.1: A 6 HYP OD1 : rot -4:sc= 1.22 USER MOD Set 1.2: A 22 SER OG : rot 81:sc= 2.33 USER MOD Single : A 1 ASP N :NH3+ -138:sc= 0.59 (180deg=0.0153) USER MOD Single : A 5 LYS NZ :NH3+ -166:sc= -0.0315 (180deg=-0.247) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 1.14 K(o=1.1,f=-6.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 0.885 13.922 2.823 1.00 0.00 N ATOM 2 CA ASP A 1 1.636 12.629 2.860 1.00 0.00 C ATOM 3 C ASP A 1 1.683 12.191 1.431 1.00 0.00 C ATOM 4 O ASP A 1 1.393 12.997 0.547 1.00 0.00 O ATOM 5 CB ASP A 1 0.987 11.576 3.817 1.00 0.00 C ATOM 6 CG ASP A 1 -0.454 11.193 3.437 1.00 0.00 C ATOM 7 OD1 ASP A 1 -1.331 12.098 3.465 1.00 0.00 O ATOM 8 OD2 ASP A 1 -0.685 9.999 3.111 1.00 0.00 O ATOM 0 H1 ASP A 1 1.344 14.608 3.456 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.883 14.294 1.852 1.00 0.00 H new ATOM 0 H3 ASP A 1 -0.094 13.764 3.135 1.00 0.00 H new ATOM 0 HA ASP A 1 2.637 12.744 3.276 1.00 0.00 H new ATOM 0 HB2 ASP A 1 1.602 10.676 3.822 1.00 0.00 H new ATOM 0 HB3 ASP A 1 0.992 11.971 4.833 1.00 0.00 H new ATOM 15 N ASP A 2 2.039 10.923 1.175 1.00 0.00 N ATOM 16 CA ASP A 2 1.986 10.311 -0.115 1.00 0.00 C ATOM 17 C ASP A 2 1.617 8.962 0.387 1.00 0.00 C ATOM 18 O ASP A 2 1.882 8.676 1.559 1.00 0.00 O ATOM 19 CB ASP A 2 3.344 10.212 -0.854 1.00 0.00 C ATOM 20 CG ASP A 2 3.763 11.595 -1.348 1.00 0.00 C ATOM 21 OD1 ASP A 2 3.066 12.134 -2.249 1.00 0.00 O ATOM 22 OD2 ASP A 2 4.782 12.129 -0.834 1.00 0.00 O ATOM 0 H ASP A 2 2.380 10.293 1.901 1.00 0.00 H new ATOM 0 HA ASP A 2 1.355 10.826 -0.839 1.00 0.00 H new ATOM 0 HB2 ASP A 2 4.104 9.808 -0.185 1.00 0.00 H new ATOM 0 HB3 ASP A 2 3.262 9.524 -1.696 1.00 0.00 H new ATOM 27 N CYS A 3 0.979 8.119 -0.438 1.00 0.00 N ATOM 28 CA CYS A 3 0.549 6.826 -0.021 1.00 0.00 C ATOM 29 C CYS A 3 0.259 6.217 -1.348 1.00 0.00 C ATOM 30 O CYS A 3 0.275 6.940 -2.349 1.00 0.00 O ATOM 31 CB CYS A 3 -0.693 6.803 0.922 1.00 0.00 C ATOM 32 SG CYS A 3 -2.043 7.953 0.476 1.00 0.00 S ATOM 0 H CYS A 3 0.758 8.338 -1.409 1.00 0.00 H new ATOM 0 HA CYS A 3 1.284 6.310 0.597 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.094 5.790 0.941 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.363 7.034 1.935 1.00 0.00 H new ATOM 37 N ILE A 4 0.032 4.888 -1.365 1.00 0.00 N ATOM 38 CA ILE A 4 -0.221 4.101 -2.539 1.00 0.00 C ATOM 39 C ILE A 4 -1.724 4.054 -2.671 1.00 0.00 C ATOM 40 O ILE A 4 -2.455 4.039 -1.679 1.00 0.00 O ATOM 41 CB ILE A 4 0.378 2.693 -2.450 1.00 0.00 C ATOM 42 CG1 ILE A 4 1.892 2.712 -2.108 1.00 0.00 C ATOM 43 CG2 ILE A 4 0.124 1.889 -3.746 1.00 0.00 C ATOM 44 CD1 ILE A 4 2.786 3.244 -3.232 1.00 0.00 C ATOM 0 H ILE A 4 0.025 4.331 -0.511 1.00 0.00 H new ATOM 0 HA ILE A 4 0.254 4.546 -3.413 1.00 0.00 H new ATOM 0 HB ILE A 4 -0.133 2.193 -1.627 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.044 3.324 -1.219 1.00 0.00 H new ATOM 0 HG13 ILE A 4 2.208 1.700 -1.856 1.00 0.00 H new ATOM 0 HG21 ILE A 4 0.562 0.895 -3.649 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.949 1.798 -3.913 1.00 0.00 H new ATOM 0 HG23 ILE A 4 0.580 2.406 -4.590 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.827 3.223 -2.910 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.668 2.620 -4.118 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.501 4.269 -3.470 1.00 0.00 H new ATOM 56 N LYS A 5 -2.188 4.069 -3.937 1.00 0.00 N ATOM 57 CA LYS A 5 -3.548 4.220 -4.376 1.00 0.00 C ATOM 58 C LYS A 5 -4.319 2.980 -3.991 1.00 0.00 C ATOM 59 O LYS A 5 -3.733 1.900 -4.035 1.00 0.00 O ATOM 60 CB LYS A 5 -3.569 4.368 -5.926 1.00 0.00 C ATOM 61 CG LYS A 5 -4.954 4.595 -6.554 1.00 0.00 C ATOM 62 CD LYS A 5 -4.940 4.648 -8.089 1.00 0.00 C ATOM 63 CE LYS A 5 -6.349 4.766 -8.694 1.00 0.00 C ATOM 64 NZ LYS A 5 -7.198 3.594 -8.341 1.00 0.00 N ATOM 0 H LYS A 5 -1.551 3.966 -4.727 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.995 5.101 -3.915 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.924 5.202 -6.202 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.134 3.470 -6.365 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.623 3.796 -6.234 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.367 5.529 -6.172 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.338 5.497 -8.413 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.458 3.750 -8.475 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.823 5.680 -8.337 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.274 4.848 -9.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.044 3.583 -8.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.658 2.717 -8.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -7.486 3.662 -7.344 1.00 0.00 H new HETATM 78 N HYP A 6 -5.601 3.064 -3.640 1.00 0.00 N HETATM 79 CA HYP A 6 -6.363 1.844 -3.372 1.00 0.00 C HETATM 80 C HYP A 6 -6.474 1.026 -4.635 1.00 0.00 C HETATM 81 O HYP A 6 -6.881 1.598 -5.643 1.00 0.00 O HETATM 82 CB HYP A 6 -7.762 2.321 -2.930 1.00 0.00 C HETATM 83 CG HYP A 6 -7.556 3.767 -2.525 1.00 0.00 C HETATM 84 CD HYP A 6 -6.466 4.231 -3.466 1.00 0.00 C HETATM 85 OD1 HYP A 6 -6.916 3.826 -1.277 1.00 0.00 O HETATM 0 HD23 HYP A 6 -5.915 5.073 -3.048 1.00 0.00 H new HETATM 0 HD22 HYP A 6 -6.880 4.562 -4.418 1.00 0.00 H new HETATM 0 HG HYP A 6 -8.498 4.315 -2.525 1.00 0.00 H new HETATM 0 HD1 HYP A 6 -6.811 2.919 -0.920 1.00 0.00 H new HETATM 0 HB3 HYP A 6 -8.486 2.234 -3.740 1.00 0.00 H new HETATM 0 HB2 HYP A 6 -8.141 1.726 -2.099 1.00 0.00 H new HETATM 0 HA HYP A 6 -5.888 1.223 -2.613 1.00 0.00 H new ATOM 93 N TYR A 7 -6.098 -0.274 -4.612 1.00 0.00 N ATOM 94 CA TYR A 7 -6.031 -1.151 -5.760 1.00 0.00 C ATOM 95 C TYR A 7 -4.942 -0.762 -6.720 1.00 0.00 C ATOM 96 O TYR A 7 -5.010 -1.058 -7.911 1.00 0.00 O ATOM 97 CB TYR A 7 -7.379 -1.416 -6.479 1.00 0.00 C ATOM 98 CG TYR A 7 -8.340 -1.966 -5.458 1.00 0.00 C ATOM 99 CD1 TYR A 7 -8.183 -3.285 -5.000 1.00 0.00 C ATOM 100 CD2 TYR A 7 -9.316 -1.148 -4.861 1.00 0.00 C ATOM 101 CE1 TYR A 7 -8.962 -3.770 -3.945 1.00 0.00 C ATOM 102 CE2 TYR A 7 -10.099 -1.632 -3.807 1.00 0.00 C ATOM 103 CZ TYR A 7 -9.917 -2.940 -3.341 1.00 0.00 C ATOM 104 OH TYR A 7 -10.687 -3.415 -2.259 1.00 0.00 O ATOM 0 H TYR A 7 -5.825 -0.741 -3.747 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.765 -2.117 -5.331 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -7.768 -0.496 -6.914 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.244 -2.123 -7.297 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.454 -3.930 -5.467 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.462 -0.139 -5.218 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -8.828 -4.783 -3.596 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -10.844 -0.996 -3.352 1.00 0.00 H new ATOM 0 HH TYR A 7 -11.299 -2.711 -1.959 1.00 0.00 H new ATOM 114 N GLY A 8 -3.864 -0.144 -6.194 1.00 0.00 N ATOM 115 CA GLY A 8 -2.602 -0.015 -6.879 1.00 0.00 C ATOM 116 C GLY A 8 -1.701 -0.981 -6.178 1.00 0.00 C ATOM 117 O GLY A 8 -2.053 -1.468 -5.104 1.00 0.00 O ATOM 0 H GLY A 8 -3.867 0.279 -5.266 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.697 -0.256 -7.938 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.218 1.003 -6.818 1.00 0.00 H new ATOM 121 N PHE A 9 -0.523 -1.297 -6.762 1.00 0.00 N ATOM 122 CA PHE A 9 0.389 -2.287 -6.229 1.00 0.00 C ATOM 123 C PHE A 9 1.195 -1.644 -5.135 1.00 0.00 C ATOM 124 O PHE A 9 1.691 -0.535 -5.322 1.00 0.00 O ATOM 125 CB PHE A 9 1.415 -2.815 -7.269 1.00 0.00 C ATOM 126 CG PHE A 9 0.729 -3.259 -8.535 1.00 0.00 C ATOM 127 CD1 PHE A 9 -0.050 -4.431 -8.567 1.00 0.00 C ATOM 128 CD2 PHE A 9 0.865 -2.505 -9.715 1.00 0.00 C ATOM 129 CE1 PHE A 9 -0.688 -4.832 -9.749 1.00 0.00 C ATOM 130 CE2 PHE A 9 0.232 -2.906 -10.898 1.00 0.00 C ATOM 131 CZ PHE A 9 -0.546 -4.068 -10.915 1.00 0.00 C ATOM 0 H PHE A 9 -0.193 -0.859 -7.622 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.225 -3.123 -5.893 1.00 0.00 H new ATOM 0 HB2 PHE A 9 2.138 -2.033 -7.499 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.972 -3.649 -6.843 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.157 -5.027 -7.673 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.464 -1.607 -9.708 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.289 -5.729 -9.761 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.345 -2.318 -11.797 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.037 -4.376 -11.826 1.00 0.00 H new ATOM 141 N CYS A 10 1.362 -2.314 -3.971 1.00 0.00 N ATOM 142 CA CYS A 10 2.115 -1.760 -2.861 1.00 0.00 C ATOM 143 C CYS A 10 3.428 -2.487 -2.767 1.00 0.00 C ATOM 144 O CYS A 10 3.644 -3.359 -1.922 1.00 0.00 O ATOM 145 CB CYS A 10 1.367 -1.755 -1.496 1.00 0.00 C ATOM 146 SG CYS A 10 0.337 -3.226 -1.187 1.00 0.00 S ATOM 0 H CYS A 10 0.977 -3.242 -3.792 1.00 0.00 H new ATOM 0 HA CYS A 10 2.270 -0.703 -3.075 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.101 -1.668 -0.695 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.735 -0.869 -1.447 1.00 0.00 H new ATOM 151 N SER A 11 4.372 -2.105 -3.643 1.00 0.00 N ATOM 152 CA SER A 11 5.724 -2.544 -3.578 1.00 0.00 C ATOM 153 C SER A 11 6.372 -1.305 -4.096 1.00 0.00 C ATOM 154 O SER A 11 5.668 -0.433 -4.608 1.00 0.00 O ATOM 155 CB SER A 11 6.033 -3.782 -4.458 1.00 0.00 C ATOM 156 OG SER A 11 5.384 -3.703 -5.725 1.00 0.00 O ATOM 0 H SER A 11 4.186 -1.471 -4.420 1.00 0.00 H new ATOM 0 HA SER A 11 6.047 -2.892 -2.597 1.00 0.00 H new ATOM 0 HB2 SER A 11 7.110 -3.864 -4.605 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.712 -4.686 -3.940 1.00 0.00 H new ATOM 0 HG SER A 11 5.602 -4.498 -6.254 1.00 0.00 H new ATOM 162 N LEU A 12 7.700 -1.213 -3.952 1.00 0.00 N ATOM 163 CA LEU A 12 8.567 -0.179 -4.431 1.00 0.00 C ATOM 164 C LEU A 12 9.805 -1.041 -4.507 1.00 0.00 C ATOM 165 O LEU A 12 9.666 -2.231 -4.202 1.00 0.00 O ATOM 166 CB LEU A 12 8.808 0.982 -3.419 1.00 0.00 C ATOM 167 CG LEU A 12 7.600 1.912 -3.132 1.00 0.00 C ATOM 168 CD1 LEU A 12 8.006 3.023 -2.144 1.00 0.00 C ATOM 169 CD2 LEU A 12 6.993 2.549 -4.398 1.00 0.00 C ATOM 0 H LEU A 12 8.221 -1.933 -3.451 1.00 0.00 H new ATOM 0 HA LEU A 12 8.216 0.343 -5.321 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.137 0.549 -2.474 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.629 1.594 -3.792 1.00 0.00 H new ATOM 0 HG LEU A 12 6.829 1.276 -2.698 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.150 3.669 -1.951 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.340 2.574 -1.209 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.816 3.613 -2.573 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.154 3.186 -4.118 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.751 3.148 -4.903 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.645 1.764 -5.069 1.00 0.00 H new ATOM 181 N PRO A 13 11.011 -0.582 -4.836 1.00 0.00 N ATOM 182 CA PRO A 13 12.232 -1.344 -4.613 1.00 0.00 C ATOM 183 C PRO A 13 12.363 -1.664 -3.142 1.00 0.00 C ATOM 184 O PRO A 13 12.487 -0.740 -2.338 1.00 0.00 O ATOM 185 CB PRO A 13 13.340 -0.416 -5.119 1.00 0.00 C ATOM 186 CG PRO A 13 12.663 0.338 -6.271 1.00 0.00 C ATOM 187 CD PRO A 13 11.236 0.542 -5.749 1.00 0.00 C ATOM 0 HA PRO A 13 12.261 -2.305 -5.126 1.00 0.00 H new ATOM 0 HB2 PRO A 13 13.684 0.264 -4.339 1.00 0.00 H new ATOM 0 HB3 PRO A 13 14.211 -0.976 -5.460 1.00 0.00 H new ATOM 0 HG2 PRO A 13 13.157 1.287 -6.479 1.00 0.00 H new ATOM 0 HG3 PRO A 13 12.677 -0.239 -7.196 1.00 0.00 H new ATOM 0 HD2 PRO A 13 11.135 1.497 -5.234 1.00 0.00 H new ATOM 0 HD3 PRO A 13 10.512 0.542 -6.564 1.00 0.00 H new ATOM 195 N ILE A 14 12.215 -2.962 -2.789 1.00 0.00 N ATOM 196 CA ILE A 14 11.646 -3.356 -1.529 1.00 0.00 C ATOM 197 C ILE A 14 12.703 -3.332 -0.455 1.00 0.00 C ATOM 198 O ILE A 14 13.494 -4.255 -0.266 1.00 0.00 O ATOM 199 CB ILE A 14 10.817 -4.641 -1.622 1.00 0.00 C ATOM 200 CG1 ILE A 14 10.108 -5.010 -0.294 1.00 0.00 C ATOM 201 CG2 ILE A 14 11.634 -5.818 -2.203 1.00 0.00 C ATOM 202 CD1 ILE A 14 9.105 -3.955 0.189 1.00 0.00 C ATOM 0 H ILE A 14 12.492 -3.743 -3.383 1.00 0.00 H new ATOM 0 HA ILE A 14 10.900 -2.620 -1.228 1.00 0.00 H new ATOM 0 HB ILE A 14 10.016 -4.431 -2.331 1.00 0.00 H new ATOM 0 HG12 ILE A 14 9.588 -5.959 -0.423 1.00 0.00 H new ATOM 0 HG13 ILE A 14 10.862 -5.161 0.479 1.00 0.00 H new ATOM 0 HG21 ILE A 14 11.007 -6.708 -2.251 1.00 0.00 H new ATOM 0 HG22 ILE A 14 11.978 -5.562 -3.205 1.00 0.00 H new ATOM 0 HG23 ILE A 14 12.494 -6.015 -1.563 1.00 0.00 H new ATOM 0 HD11 ILE A 14 8.651 -4.286 1.123 1.00 0.00 H new ATOM 0 HD12 ILE A 14 9.622 -3.009 0.352 1.00 0.00 H new ATOM 0 HD13 ILE A 14 8.329 -3.819 -0.564 1.00 0.00 H new ATOM 214 N LEU A 15 12.719 -2.196 0.255 1.00 0.00 N ATOM 215 CA LEU A 15 13.562 -1.862 1.363 1.00 0.00 C ATOM 216 C LEU A 15 12.703 -0.800 1.938 1.00 0.00 C ATOM 217 O LEU A 15 12.246 -0.868 3.076 1.00 0.00 O ATOM 218 CB LEU A 15 14.935 -1.233 0.999 1.00 0.00 C ATOM 219 CG LEU A 15 16.002 -2.231 0.490 1.00 0.00 C ATOM 220 CD1 LEU A 15 17.244 -1.484 -0.035 1.00 0.00 C ATOM 221 CD2 LEU A 15 16.393 -3.267 1.562 1.00 0.00 C ATOM 0 H LEU A 15 12.078 -1.434 0.032 1.00 0.00 H new ATOM 0 HA LEU A 15 13.839 -2.726 1.967 1.00 0.00 H new ATOM 0 HB2 LEU A 15 14.777 -0.473 0.234 1.00 0.00 H new ATOM 0 HB3 LEU A 15 15.328 -0.723 1.879 1.00 0.00 H new ATOM 0 HG LEU A 15 15.555 -2.784 -0.336 1.00 0.00 H new ATOM 0 HD11 LEU A 15 17.981 -2.206 -0.388 1.00 0.00 H new ATOM 0 HD12 LEU A 15 16.954 -0.830 -0.857 1.00 0.00 H new ATOM 0 HD13 LEU A 15 17.676 -0.887 0.768 1.00 0.00 H new ATOM 0 HD21 LEU A 15 17.144 -3.945 1.156 1.00 0.00 H new ATOM 0 HD22 LEU A 15 16.800 -2.753 2.433 1.00 0.00 H new ATOM 0 HD23 LEU A 15 15.512 -3.837 1.856 1.00 0.00 H new ATOM 233 N LYS A 16 12.378 0.184 1.076 1.00 0.00 N ATOM 234 CA LYS A 16 11.301 1.089 1.338 1.00 0.00 C ATOM 235 C LYS A 16 10.107 0.402 0.755 1.00 0.00 C ATOM 236 O LYS A 16 10.244 -0.476 -0.098 1.00 0.00 O ATOM 237 CB LYS A 16 11.476 2.458 0.648 1.00 0.00 C ATOM 238 CG LYS A 16 12.771 3.171 1.072 1.00 0.00 C ATOM 239 CD LYS A 16 12.937 4.551 0.418 1.00 0.00 C ATOM 240 CE LYS A 16 14.257 5.226 0.814 1.00 0.00 C ATOM 241 NZ LYS A 16 14.394 6.561 0.176 1.00 0.00 N ATOM 0 H LYS A 16 12.864 0.352 0.195 1.00 0.00 H new ATOM 0 HA LYS A 16 11.230 1.303 2.404 1.00 0.00 H new ATOM 0 HB2 LYS A 16 11.479 2.318 -0.433 1.00 0.00 H new ATOM 0 HB3 LYS A 16 10.622 3.092 0.885 1.00 0.00 H new ATOM 0 HG2 LYS A 16 12.778 3.285 2.156 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.625 2.546 0.812 1.00 0.00 H new ATOM 0 HD2 LYS A 16 12.896 4.445 -0.666 1.00 0.00 H new ATOM 0 HD3 LYS A 16 12.103 5.191 0.707 1.00 0.00 H new ATOM 0 HE2 LYS A 16 14.303 5.332 1.898 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.094 4.593 0.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 15.296 6.992 0.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 14.374 6.455 -0.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 13.608 7.172 0.476 1.00 0.00 H new ATOM 255 N ASN A 17 8.914 0.791 1.211 1.00 0.00 N ATOM 256 CA ASN A 17 7.667 0.453 0.596 1.00 0.00 C ATOM 257 C ASN A 17 6.942 1.694 1.005 1.00 0.00 C ATOM 258 O ASN A 17 7.500 2.501 1.755 1.00 0.00 O ATOM 259 CB ASN A 17 6.966 -0.831 1.138 1.00 0.00 C ATOM 260 CG ASN A 17 5.860 -1.315 0.180 1.00 0.00 C ATOM 261 OD1 ASN A 17 5.402 -0.563 -0.690 1.00 0.00 O ATOM 262 ND2 ASN A 17 5.426 -2.599 0.337 1.00 0.00 N ATOM 0 H ASN A 17 8.806 1.367 2.046 1.00 0.00 H new ATOM 0 HA ASN A 17 7.731 0.207 -0.464 1.00 0.00 H new ATOM 0 HB2 ASN A 17 7.705 -1.621 1.272 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.536 -0.626 2.119 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.699 -2.970 -0.275 1.00 0.00 H new ATOM 0 HD22 ASN A 17 5.829 -3.188 1.066 1.00 0.00 H new ATOM 269 N GLY A 18 5.706 1.874 0.517 1.00 0.00 N ATOM 270 CA GLY A 18 4.860 2.985 0.859 1.00 0.00 C ATOM 271 C GLY A 18 3.867 2.449 1.838 1.00 0.00 C ATOM 272 O GLY A 18 4.073 1.381 2.411 1.00 0.00 O ATOM 0 H GLY A 18 5.273 1.226 -0.141 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.439 3.799 1.295 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.362 3.385 -0.024 1.00 0.00 H new ATOM 276 N LEU A 19 2.749 3.173 2.043 1.00 0.00 N ATOM 277 CA LEU A 19 1.670 2.742 2.887 1.00 0.00 C ATOM 278 C LEU A 19 0.547 2.925 1.933 1.00 0.00 C ATOM 279 O LEU A 19 0.680 3.709 0.993 1.00 0.00 O ATOM 280 CB LEU A 19 1.384 3.637 4.124 1.00 0.00 C ATOM 281 CG LEU A 19 2.423 3.572 5.277 1.00 0.00 C ATOM 282 CD1 LEU A 19 2.659 2.137 5.788 1.00 0.00 C ATOM 283 CD2 LEU A 19 3.751 4.292 4.969 1.00 0.00 C ATOM 0 H LEU A 19 2.589 4.083 1.611 1.00 0.00 H new ATOM 0 HA LEU A 19 1.856 1.757 3.315 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.310 4.671 3.788 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.409 3.363 4.527 1.00 0.00 H new ATOM 0 HG LEU A 19 1.963 4.134 6.090 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.394 2.154 6.593 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.721 1.725 6.161 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.029 1.516 4.972 1.00 0.00 H new ATOM 0 HD21 LEU A 19 4.421 4.200 5.824 1.00 0.00 H new ATOM 0 HD22 LEU A 19 4.216 3.839 4.093 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.556 5.346 4.772 1.00 0.00 H new ATOM 295 N CYS A 20 -0.570 2.204 2.121 1.00 0.00 N ATOM 296 CA CYS A 20 -1.728 2.328 1.274 1.00 0.00 C ATOM 297 C CYS A 20 -2.623 3.367 1.855 1.00 0.00 C ATOM 298 O CYS A 20 -2.778 3.426 3.072 1.00 0.00 O ATOM 299 CB CYS A 20 -2.526 1.021 1.197 1.00 0.00 C ATOM 300 SG CYS A 20 -1.578 -0.247 0.320 1.00 0.00 S ATOM 0 H CYS A 20 -0.678 1.522 2.871 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.386 2.588 0.272 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.766 0.674 2.202 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.473 1.195 0.685 1.00 0.00 H new ATOM 305 N CYS A 21 -3.276 4.186 0.998 1.00 0.00 N ATOM 306 CA CYS A 21 -4.093 5.292 1.460 1.00 0.00 C ATOM 307 C CYS A 21 -5.308 4.787 2.199 1.00 0.00 C ATOM 308 O CYS A 21 -5.741 5.374 3.185 1.00 0.00 O ATOM 309 CB CYS A 21 -4.586 6.224 0.323 1.00 0.00 C ATOM 310 SG CYS A 21 -3.267 6.893 -0.748 1.00 0.00 S ATOM 0 H CYS A 21 -3.242 4.087 -0.017 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.441 5.870 2.115 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.294 5.674 -0.297 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.132 7.057 0.766 1.00 0.00 H new ATOM 315 N SER A 22 -5.877 3.654 1.743 1.00 0.00 N ATOM 316 CA SER A 22 -7.026 3.038 2.356 1.00 0.00 C ATOM 317 C SER A 22 -6.620 2.035 3.413 1.00 0.00 C ATOM 318 O SER A 22 -7.457 1.298 3.928 1.00 0.00 O ATOM 319 CB SER A 22 -7.909 2.366 1.285 1.00 0.00 C ATOM 320 OG SER A 22 -7.103 1.702 0.311 1.00 0.00 O ATOM 0 H SER A 22 -5.532 3.149 0.926 1.00 0.00 H new ATOM 0 HA SER A 22 -7.602 3.822 2.848 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.581 1.650 1.758 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.533 3.116 0.798 1.00 0.00 H new ATOM 0 HG SER A 22 -6.818 0.832 0.661 1.00 0.00 H new ATOM 326 N GLY A 23 -5.325 1.996 3.792 1.00 0.00 N ATOM 327 CA GLY A 23 -4.915 1.336 5.006 1.00 0.00 C ATOM 328 C GLY A 23 -4.287 0.004 4.761 1.00 0.00 C ATOM 329 O GLY A 23 -3.242 -0.292 5.333 1.00 0.00 O ATOM 0 H GLY A 23 -4.562 2.419 3.263 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.208 1.973 5.538 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.782 1.209 5.655 1.00 0.00 H new ATOM 333 N ALA A 24 -4.902 -0.869 3.932 1.00 0.00 N ATOM 334 CA ALA A 24 -4.469 -2.250 3.876 1.00 0.00 C ATOM 335 C ALA A 24 -3.700 -2.428 2.613 1.00 0.00 C ATOM 336 O ALA A 24 -4.064 -1.850 1.591 1.00 0.00 O ATOM 337 CB ALA A 24 -5.615 -3.278 3.887 1.00 0.00 C ATOM 0 H ALA A 24 -5.679 -0.634 3.314 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.879 -2.436 4.774 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -5.201 -4.285 3.843 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.197 -3.165 4.802 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.260 -3.113 3.024 1.00 0.00 H new ATOM 343 N CYS A 25 -2.631 -3.254 2.668 1.00 0.00 N ATOM 344 CA CYS A 25 -1.776 -3.603 1.572 1.00 0.00 C ATOM 345 C CYS A 25 -1.921 -5.078 1.643 1.00 0.00 C ATOM 346 O CYS A 25 -1.907 -5.618 2.748 1.00 0.00 O ATOM 347 CB CYS A 25 -0.278 -3.236 1.817 1.00 0.00 C ATOM 348 SG CYS A 25 0.924 -3.929 0.621 1.00 0.00 S ATOM 0 H CYS A 25 -2.349 -3.706 3.538 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.032 -3.106 0.636 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.184 -2.150 1.808 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.001 -3.572 2.816 1.00 0.00 H new ATOM 353 N VAL A 26 -2.089 -5.756 0.495 1.00 0.00 N ATOM 354 CA VAL A 26 -2.159 -7.188 0.419 1.00 0.00 C ATOM 355 C VAL A 26 -1.585 -7.488 -0.951 1.00 0.00 C ATOM 356 O VAL A 26 -2.101 -8.277 -1.742 1.00 0.00 O ATOM 357 CB VAL A 26 -3.587 -7.696 0.674 1.00 0.00 C ATOM 358 CG1 VAL A 26 -4.616 -7.087 -0.308 1.00 0.00 C ATOM 359 CG2 VAL A 26 -3.632 -9.238 0.758 1.00 0.00 C ATOM 0 H VAL A 26 -2.179 -5.297 -0.411 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.595 -7.715 1.189 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.896 -7.336 1.655 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.608 -7.479 -0.084 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.622 -6.002 -0.202 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.344 -7.350 -1.330 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.657 -9.563 0.939 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.277 -9.664 -0.180 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.994 -9.577 1.575 1.00 0.00 H new ATOM 369 N GLY A 27 -0.471 -6.802 -1.298 1.00 0.00 N ATOM 370 CA GLY A 27 0.170 -6.917 -2.592 1.00 0.00 C ATOM 371 C GLY A 27 -0.337 -5.781 -3.423 1.00 0.00 C ATOM 372 O GLY A 27 0.415 -4.936 -3.907 1.00 0.00 O ATOM 0 H GLY A 27 -0.001 -6.151 -0.668 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.254 -6.870 -2.493 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.067 -7.874 -3.058 1.00 0.00 H new ATOM 376 N VAL A 28 -1.675 -5.705 -3.552 1.00 0.00 N ATOM 377 CA VAL A 28 -2.351 -4.529 -4.022 1.00 0.00 C ATOM 378 C VAL A 28 -2.830 -3.874 -2.766 1.00 0.00 C ATOM 379 O VAL A 28 -2.927 -4.528 -1.730 1.00 0.00 O ATOM 380 CB VAL A 28 -3.527 -4.815 -4.949 1.00 0.00 C ATOM 381 CG1 VAL A 28 -2.955 -5.269 -6.307 1.00 0.00 C ATOM 382 CG2 VAL A 28 -4.490 -5.862 -4.343 1.00 0.00 C ATOM 0 H VAL A 28 -2.303 -6.476 -3.325 1.00 0.00 H new ATOM 0 HA VAL A 28 -1.682 -3.916 -4.625 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.124 -3.914 -5.086 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.774 -5.482 -6.994 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.330 -4.478 -6.721 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.356 -6.169 -6.167 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -5.315 -6.039 -5.033 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -3.953 -6.795 -4.173 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.882 -5.491 -3.396 1.00 0.00 H new ATOM 392 N CYS A 29 -3.146 -2.573 -2.818 1.00 0.00 N ATOM 393 CA CYS A 29 -3.759 -1.899 -1.706 1.00 0.00 C ATOM 394 C CYS A 29 -5.214 -2.212 -1.714 1.00 0.00 C ATOM 395 O CYS A 29 -5.805 -2.380 -2.777 1.00 0.00 O ATOM 396 CB CYS A 29 -3.654 -0.376 -1.800 1.00 0.00 C ATOM 397 SG CYS A 29 -1.956 0.189 -1.609 1.00 0.00 S ATOM 0 H CYS A 29 -2.979 -1.979 -3.630 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.243 -2.237 -0.807 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.042 -0.044 -2.763 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.278 0.080 -1.031 1.00 0.00 H new ATOM 402 N ALA A 30 -5.826 -2.273 -0.526 1.00 0.00 N ATOM 403 CA ALA A 30 -7.227 -2.539 -0.404 1.00 0.00 C ATOM 404 C ALA A 30 -7.597 -1.779 0.823 1.00 0.00 C ATOM 405 O ALA A 30 -7.011 -0.736 1.115 1.00 0.00 O ATOM 406 CB ALA A 30 -7.551 -4.040 -0.241 1.00 0.00 C ATOM 0 H ALA A 30 -5.348 -2.137 0.365 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.778 -2.247 -1.298 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.629 -4.172 -0.154 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -7.187 -4.587 -1.111 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -7.065 -4.422 0.657 1.00 0.00 H new ATOM 412 N ASP A 31 -8.555 -2.297 1.591 1.00 0.00 N ATOM 413 CA ASP A 31 -8.977 -1.774 2.850 1.00 0.00 C ATOM 414 C ASP A 31 -9.335 -3.083 3.461 1.00 0.00 C ATOM 415 O ASP A 31 -9.172 -4.118 2.805 1.00 0.00 O ATOM 416 CB ASP A 31 -10.187 -0.791 2.814 1.00 0.00 C ATOM 417 CG ASP A 31 -11.282 -1.203 1.821 1.00 0.00 C ATOM 418 OD1 ASP A 31 -11.958 -2.237 2.070 1.00 0.00 O ATOM 419 OD2 ASP A 31 -11.459 -0.479 0.803 1.00 0.00 O ATOM 0 H ASP A 31 -9.071 -3.134 1.321 1.00 0.00 H new ATOM 0 HA ASP A 31 -8.242 -1.146 3.354 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.620 -0.723 3.812 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.828 0.205 2.554 1.00 0.00 H new ATOM 424 N LEU A 32 -9.839 -3.069 4.700 1.00 0.00 N ATOM 425 CA LEU A 32 -10.421 -4.203 5.331 1.00 0.00 C ATOM 426 C LEU A 32 -11.612 -3.428 5.887 1.00 0.00 C ATOM 427 O LEU A 32 -11.482 -2.202 6.034 1.00 0.00 O ATOM 428 CB LEU A 32 -9.606 -4.786 6.511 1.00 0.00 C ATOM 429 CG LEU A 32 -8.265 -5.435 6.096 1.00 0.00 C ATOM 430 CD1 LEU A 32 -7.442 -5.858 7.327 1.00 0.00 C ATOM 431 CD2 LEU A 32 -8.449 -6.620 5.127 1.00 0.00 C ATOM 0 H LEU A 32 -9.841 -2.234 5.286 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.566 -5.073 4.691 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -9.405 -3.990 7.228 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -10.214 -5.531 7.025 1.00 0.00 H new ATOM 0 HG LEU A 32 -7.709 -4.668 5.556 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.506 -6.311 7.001 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -7.228 -4.982 7.940 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -8.009 -6.581 7.913 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -7.474 -7.035 4.871 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -9.057 -7.389 5.604 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -8.946 -6.275 4.220 1.00 0.00 H new HETATM 443 N NH2 A 33 -12.748 -4.116 6.154 1.00 0.00 N TER 446 NH2 A 33