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 11 SER OG : rot -141:sc= 1.32 USER MOD Set 1.2: A 17 ASN : amide:sc= 0.985 K(o=2.3,f=1.5) USER MOD Set 2.1: A 6 HYP OD1 : rot -12:sc= 1.15 USER MOD Set 2.2: A 22 SER OG : rot 84:sc= 2.31 USER MOD Single : A 1 ASP N :NH3+ -155:sc= 1.23 (180deg=1.07) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 151:sc= -0.0135 (180deg=-0.579) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 7.561 6.534 -0.245 1.00 0.00 N ATOM 2 CA ASP A 1 6.968 7.752 0.389 1.00 0.00 C ATOM 3 C ASP A 1 5.559 7.858 -0.109 1.00 0.00 C ATOM 4 O ASP A 1 5.111 6.971 -0.833 1.00 0.00 O ATOM 5 CB ASP A 1 7.775 9.036 0.019 1.00 0.00 C ATOM 6 CG ASP A 1 9.187 9.004 0.617 1.00 0.00 C ATOM 7 OD1 ASP A 1 9.990 8.121 0.212 1.00 0.00 O ATOM 8 OD2 ASP A 1 9.478 9.870 1.487 1.00 0.00 O ATOM 0 H1 ASP A 1 8.335 6.175 0.350 1.00 0.00 H new ATOM 0 H2 ASP A 1 6.829 5.801 -0.341 1.00 0.00 H new ATOM 0 H3 ASP A 1 7.932 6.778 -1.186 1.00 0.00 H new ATOM 0 HA ASP A 1 6.998 7.666 1.475 1.00 0.00 H new ATOM 0 HB2 ASP A 1 7.840 9.126 -1.065 1.00 0.00 H new ATOM 0 HB3 ASP A 1 7.245 9.917 0.381 1.00 0.00 H new ATOM 15 N ASP A 2 4.829 8.928 0.300 1.00 0.00 N ATOM 16 CA ASP A 2 3.447 9.193 -0.054 1.00 0.00 C ATOM 17 C ASP A 2 2.565 8.152 0.589 1.00 0.00 C ATOM 18 O ASP A 2 2.889 7.643 1.664 1.00 0.00 O ATOM 19 CB ASP A 2 3.160 9.344 -1.578 1.00 0.00 C ATOM 20 CG ASP A 2 4.056 10.433 -2.172 1.00 0.00 C ATOM 21 OD1 ASP A 2 3.896 11.613 -1.756 1.00 0.00 O ATOM 22 OD2 ASP A 2 4.905 10.102 -3.041 1.00 0.00 O ATOM 0 H ASP A 2 5.221 9.646 0.909 1.00 0.00 H new ATOM 0 HA ASP A 2 3.213 10.183 0.339 1.00 0.00 H new ATOM 0 HB2 ASP A 2 3.339 8.396 -2.086 1.00 0.00 H new ATOM 0 HB3 ASP A 2 2.112 9.597 -1.736 1.00 0.00 H new ATOM 27 N CYS A 3 1.439 7.792 -0.053 1.00 0.00 N ATOM 28 CA CYS A 3 0.689 6.628 0.292 1.00 0.00 C ATOM 29 C CYS A 3 0.353 6.196 -1.094 1.00 0.00 C ATOM 30 O CYS A 3 0.466 7.011 -2.013 1.00 0.00 O ATOM 31 CB CYS A 3 -0.572 6.819 1.200 1.00 0.00 C ATOM 32 SG CYS A 3 -1.833 8.029 0.655 1.00 0.00 S ATOM 0 H CYS A 3 1.042 8.323 -0.829 1.00 0.00 H new ATOM 0 HA CYS A 3 1.233 5.931 0.929 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.060 5.850 1.306 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.230 7.114 2.192 1.00 0.00 H new ATOM 37 N ILE A 4 -0.006 4.912 -1.275 1.00 0.00 N ATOM 38 CA ILE A 4 -0.269 4.343 -2.570 1.00 0.00 C ATOM 39 C ILE A 4 -1.761 4.119 -2.619 1.00 0.00 C ATOM 40 O ILE A 4 -2.431 4.040 -1.587 1.00 0.00 O ATOM 41 CB ILE A 4 0.589 3.111 -2.844 1.00 0.00 C ATOM 42 CG1 ILE A 4 2.084 3.523 -2.735 1.00 0.00 C ATOM 43 CG2 ILE A 4 0.274 2.501 -4.229 1.00 0.00 C ATOM 44 CD1 ILE A 4 3.075 2.395 -3.036 1.00 0.00 C ATOM 0 H ILE A 4 -0.117 4.250 -0.507 1.00 0.00 H new ATOM 0 HA ILE A 4 0.019 5.007 -3.385 1.00 0.00 H new ATOM 0 HB ILE A 4 0.366 2.339 -2.108 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.272 4.348 -3.422 1.00 0.00 H new ATOM 0 HG13 ILE A 4 2.273 3.897 -1.729 1.00 0.00 H new ATOM 0 HG21 ILE A 4 0.902 1.625 -4.392 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.775 2.207 -4.267 1.00 0.00 H new ATOM 0 HG23 ILE A 4 0.472 3.240 -5.006 1.00 0.00 H new ATOM 0 HD11 ILE A 4 4.094 2.770 -2.937 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.919 1.577 -2.333 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.918 2.035 -4.053 1.00 0.00 H new ATOM 56 N LYS A 5 -2.293 4.107 -3.857 1.00 0.00 N ATOM 57 CA LYS A 5 -3.653 4.365 -4.243 1.00 0.00 C ATOM 58 C LYS A 5 -4.402 3.058 -4.161 1.00 0.00 C ATOM 59 O LYS A 5 -3.810 2.028 -4.484 1.00 0.00 O ATOM 60 CB LYS A 5 -3.648 4.887 -5.712 1.00 0.00 C ATOM 61 CG LYS A 5 -4.950 5.498 -6.272 1.00 0.00 C ATOM 62 CD LYS A 5 -5.394 6.835 -5.644 1.00 0.00 C ATOM 63 CE LYS A 5 -4.394 7.984 -5.848 1.00 0.00 C ATOM 64 NZ LYS A 5 -4.967 9.296 -5.442 1.00 0.00 N ATOM 0 H LYS A 5 -1.712 3.895 -4.668 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.125 5.106 -3.598 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.864 5.640 -5.796 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.364 4.057 -6.359 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.826 5.647 -7.345 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.754 4.773 -6.141 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.355 7.123 -6.070 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.550 6.688 -4.575 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.492 7.787 -5.269 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.098 8.026 -6.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.262 10.045 -5.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.814 9.496 -6.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.226 9.265 -4.435 1.00 0.00 H new HETATM 78 N HYP A 6 -5.667 3.039 -3.742 1.00 0.00 N HETATM 79 CA HYP A 6 -6.341 1.764 -3.501 1.00 0.00 C HETATM 80 C HYP A 6 -6.528 1.016 -4.796 1.00 0.00 C HETATM 81 O HYP A 6 -6.921 1.656 -5.770 1.00 0.00 O HETATM 82 CB HYP A 6 -7.706 2.131 -2.881 1.00 0.00 C HETATM 83 CG HYP A 6 -7.552 3.579 -2.468 1.00 0.00 C HETATM 84 CD HYP A 6 -6.626 4.118 -3.529 1.00 0.00 C HETATM 85 OD1 HYP A 6 -6.764 3.675 -1.309 1.00 0.00 O HETATM 0 HD23 HYP A 6 -6.132 5.032 -3.200 1.00 0.00 H new HETATM 0 HD22 HYP A 6 -7.166 4.359 -4.445 1.00 0.00 H new HETATM 0 HG HYP A 6 -8.521 4.058 -2.331 1.00 0.00 H new HETATM 0 HD1 HYP A 6 -6.647 2.784 -0.918 1.00 0.00 H new HETATM 0 HB3 HYP A 6 -8.516 2.006 -3.600 1.00 0.00 H new HETATM 0 HB2 HYP A 6 -7.938 1.496 -2.026 1.00 0.00 H new HETATM 0 HA HYP A 6 -5.762 1.116 -2.843 1.00 0.00 H new ATOM 93 N TYR A 7 -6.212 -0.302 -4.812 1.00 0.00 N ATOM 94 CA TYR A 7 -6.190 -1.187 -5.955 1.00 0.00 C ATOM 95 C TYR A 7 -4.934 -1.033 -6.775 1.00 0.00 C ATOM 96 O TYR A 7 -4.777 -1.713 -7.788 1.00 0.00 O ATOM 97 CB TYR A 7 -7.442 -1.183 -6.873 1.00 0.00 C ATOM 98 CG TYR A 7 -8.651 -1.636 -6.097 1.00 0.00 C ATOM 99 CD1 TYR A 7 -8.801 -2.991 -5.753 1.00 0.00 C ATOM 100 CD2 TYR A 7 -9.639 -0.721 -5.698 1.00 0.00 C ATOM 101 CE1 TYR A 7 -9.919 -3.425 -5.030 1.00 0.00 C ATOM 102 CE2 TYR A 7 -10.760 -1.151 -4.976 1.00 0.00 C ATOM 103 CZ TYR A 7 -10.902 -2.507 -4.641 1.00 0.00 C ATOM 104 OH TYR A 7 -12.024 -2.962 -3.915 1.00 0.00 O ATOM 0 H TYR A 7 -5.950 -0.789 -3.955 1.00 0.00 H new ATOM 0 HA TYR A 7 -6.205 -2.169 -5.483 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -7.609 -0.182 -7.270 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.280 -1.841 -7.726 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -8.046 -3.704 -6.049 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.534 0.324 -5.950 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -10.023 -4.469 -4.772 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -11.515 -0.439 -4.677 1.00 0.00 H new ATOM 0 HH TYR A 7 -12.615 -2.205 -3.718 1.00 0.00 H new ATOM 114 N GLY A 8 -3.980 -0.178 -6.351 1.00 0.00 N ATOM 115 CA GLY A 8 -2.680 -0.093 -6.976 1.00 0.00 C ATOM 116 C GLY A 8 -1.781 -1.026 -6.225 1.00 0.00 C ATOM 117 O GLY A 8 -2.132 -1.460 -5.131 1.00 0.00 O ATOM 0 H GLY A 8 -4.106 0.463 -5.568 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.737 -0.373 -8.028 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.298 0.927 -6.938 1.00 0.00 H new ATOM 121 N PHE A 9 -0.598 -1.366 -6.790 1.00 0.00 N ATOM 122 CA PHE A 9 0.320 -2.328 -6.214 1.00 0.00 C ATOM 123 C PHE A 9 1.041 -1.683 -5.071 1.00 0.00 C ATOM 124 O PHE A 9 1.353 -0.498 -5.142 1.00 0.00 O ATOM 125 CB PHE A 9 1.412 -2.816 -7.197 1.00 0.00 C ATOM 126 CG PHE A 9 0.780 -3.528 -8.356 1.00 0.00 C ATOM 127 CD1 PHE A 9 0.433 -4.884 -8.245 1.00 0.00 C ATOM 128 CD2 PHE A 9 0.536 -2.858 -9.568 1.00 0.00 C ATOM 129 CE1 PHE A 9 -0.145 -5.560 -9.328 1.00 0.00 C ATOM 130 CE2 PHE A 9 -0.054 -3.527 -10.647 1.00 0.00 C ATOM 131 CZ PHE A 9 -0.389 -4.882 -10.531 1.00 0.00 C ATOM 0 H PHE A 9 -0.268 -0.965 -7.668 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.287 -3.184 -5.919 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.995 -1.968 -7.555 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.103 -3.484 -6.683 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.613 -5.410 -7.319 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.806 -1.817 -9.667 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.403 -6.605 -9.236 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.251 -2.999 -11.568 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.834 -5.403 -11.366 1.00 0.00 H new ATOM 141 N CYS A 10 1.345 -2.430 -3.992 1.00 0.00 N ATOM 142 CA CYS A 10 2.078 -1.862 -2.892 1.00 0.00 C ATOM 143 C CYS A 10 3.027 -2.941 -2.529 1.00 0.00 C ATOM 144 O CYS A 10 2.889 -4.065 -3.007 1.00 0.00 O ATOM 145 CB CYS A 10 1.220 -1.445 -1.663 1.00 0.00 C ATOM 146 SG CYS A 10 0.115 -2.755 -1.041 1.00 0.00 S ATOM 0 H CYS A 10 1.090 -3.411 -3.878 1.00 0.00 H new ATOM 0 HA CYS A 10 2.541 -0.921 -3.190 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.886 -1.135 -0.858 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.619 -0.576 -1.932 1.00 0.00 H new ATOM 151 N SER A 11 4.027 -2.597 -1.699 1.00 0.00 N ATOM 152 CA SER A 11 5.039 -3.479 -1.208 1.00 0.00 C ATOM 153 C SER A 11 4.470 -4.113 0.037 1.00 0.00 C ATOM 154 O SER A 11 3.590 -4.964 -0.051 1.00 0.00 O ATOM 155 CB SER A 11 6.322 -2.633 -0.981 1.00 0.00 C ATOM 156 OG SER A 11 5.987 -1.281 -0.637 1.00 0.00 O ATOM 0 H SER A 11 4.135 -1.645 -1.350 1.00 0.00 H new ATOM 0 HA SER A 11 5.320 -4.283 -1.889 1.00 0.00 H new ATOM 0 HB2 SER A 11 6.920 -3.078 -0.186 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.934 -2.643 -1.883 1.00 0.00 H new ATOM 0 HG SER A 11 6.619 -0.668 -1.067 1.00 0.00 H new ATOM 162 N LEU A 12 4.936 -3.702 1.232 1.00 0.00 N ATOM 163 CA LEU A 12 4.315 -4.005 2.486 1.00 0.00 C ATOM 164 C LEU A 12 4.824 -2.805 3.226 1.00 0.00 C ATOM 165 O LEU A 12 5.859 -2.288 2.797 1.00 0.00 O ATOM 166 CB LEU A 12 4.816 -5.287 3.207 1.00 0.00 C ATOM 167 CG LEU A 12 4.280 -6.622 2.627 1.00 0.00 C ATOM 168 CD1 LEU A 12 4.963 -7.841 3.283 1.00 0.00 C ATOM 169 CD2 LEU A 12 2.743 -6.752 2.712 1.00 0.00 C ATOM 0 H LEU A 12 5.779 -3.136 1.328 1.00 0.00 H new ATOM 0 HA LEU A 12 3.243 -4.188 2.406 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.905 -5.304 3.169 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.535 -5.227 4.258 1.00 0.00 H new ATOM 0 HG LEU A 12 4.537 -6.606 1.568 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.562 -8.758 2.852 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.037 -7.795 3.105 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.772 -7.831 4.356 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.435 -7.708 2.289 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.430 -6.699 3.755 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.278 -5.941 2.152 1.00 0.00 H new ATOM 181 N PRO A 13 4.185 -2.296 4.272 1.00 0.00 N ATOM 182 CA PRO A 13 4.714 -1.186 5.042 1.00 0.00 C ATOM 183 C PRO A 13 5.827 -1.692 5.934 1.00 0.00 C ATOM 184 O PRO A 13 5.658 -2.741 6.557 1.00 0.00 O ATOM 185 CB PRO A 13 3.514 -0.709 5.875 1.00 0.00 C ATOM 186 CG PRO A 13 2.613 -1.946 6.023 1.00 0.00 C ATOM 187 CD PRO A 13 2.843 -2.696 4.708 1.00 0.00 C ATOM 0 HA PRO A 13 5.131 -0.385 4.432 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.833 -0.335 6.848 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.987 0.105 5.377 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.894 -2.549 6.886 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.567 -1.670 6.153 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.780 -3.775 4.853 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.091 -2.430 3.965 1.00 0.00 H new ATOM 195 N ILE A 14 6.982 -0.987 5.997 1.00 0.00 N ATOM 196 CA ILE A 14 8.070 -1.376 6.866 1.00 0.00 C ATOM 197 C ILE A 14 8.556 -0.053 7.386 1.00 0.00 C ATOM 198 O ILE A 14 8.382 0.293 8.551 1.00 0.00 O ATOM 199 CB ILE A 14 9.208 -2.141 6.175 1.00 0.00 C ATOM 200 CG1 ILE A 14 8.686 -3.443 5.511 1.00 0.00 C ATOM 201 CG2 ILE A 14 10.317 -2.410 7.217 1.00 0.00 C ATOM 202 CD1 ILE A 14 9.757 -4.226 4.745 1.00 0.00 C ATOM 0 H ILE A 14 7.165 -0.147 5.447 1.00 0.00 H new ATOM 0 HA ILE A 14 7.733 -2.080 7.627 1.00 0.00 H new ATOM 0 HB ILE A 14 9.626 -1.543 5.366 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.262 -4.087 6.282 1.00 0.00 H new ATOM 0 HG13 ILE A 14 7.877 -3.190 4.826 1.00 0.00 H new ATOM 0 HG21 ILE A 14 11.136 -2.953 6.745 1.00 0.00 H new ATOM 0 HG22 ILE A 14 10.688 -1.462 7.607 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.911 -3.005 8.035 1.00 0.00 H new ATOM 0 HD11 ILE A 14 9.312 -5.122 4.311 1.00 0.00 H new ATOM 0 HD12 ILE A 14 10.165 -3.602 3.950 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.557 -4.513 5.428 1.00 0.00 H new ATOM 214 N LEU A 15 9.151 0.736 6.470 1.00 0.00 N ATOM 215 CA LEU A 15 9.409 2.139 6.641 1.00 0.00 C ATOM 216 C LEU A 15 8.458 2.691 5.623 1.00 0.00 C ATOM 217 O LEU A 15 7.662 1.938 5.050 1.00 0.00 O ATOM 218 CB LEU A 15 10.860 2.572 6.289 1.00 0.00 C ATOM 219 CG LEU A 15 11.957 1.972 7.204 1.00 0.00 C ATOM 220 CD1 LEU A 15 13.365 2.292 6.659 1.00 0.00 C ATOM 221 CD2 LEU A 15 11.818 2.421 8.672 1.00 0.00 C ATOM 0 H LEU A 15 9.468 0.381 5.568 1.00 0.00 H new ATOM 0 HA LEU A 15 9.289 2.471 7.672 1.00 0.00 H new ATOM 0 HB2 LEU A 15 11.070 2.286 5.258 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.921 3.659 6.337 1.00 0.00 H new ATOM 0 HG LEU A 15 11.818 0.891 7.193 1.00 0.00 H new ATOM 0 HD11 LEU A 15 14.117 1.860 7.319 1.00 0.00 H new ATOM 0 HD12 LEU A 15 13.473 1.870 5.660 1.00 0.00 H new ATOM 0 HD13 LEU A 15 13.500 3.373 6.613 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.612 1.971 9.267 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.893 3.507 8.729 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.850 2.103 9.059 1.00 0.00 H new ATOM 233 N LYS A 16 8.517 4.007 5.329 1.00 0.00 N ATOM 234 CA LYS A 16 7.611 4.643 4.401 1.00 0.00 C ATOM 235 C LYS A 16 8.061 4.413 2.981 1.00 0.00 C ATOM 236 O LYS A 16 8.419 5.335 2.245 1.00 0.00 O ATOM 237 CB LYS A 16 7.455 6.161 4.655 1.00 0.00 C ATOM 238 CG LYS A 16 6.891 6.511 6.049 1.00 0.00 C ATOM 239 CD LYS A 16 5.531 5.884 6.441 1.00 0.00 C ATOM 240 CE LYS A 16 4.306 6.395 5.661 1.00 0.00 C ATOM 241 NZ LYS A 16 4.168 5.740 4.332 1.00 0.00 N ATOM 0 H LYS A 16 9.201 4.643 5.739 1.00 0.00 H new ATOM 0 HA LYS A 16 6.636 4.184 4.561 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.427 6.640 4.537 1.00 0.00 H new ATOM 0 HB3 LYS A 16 6.798 6.581 3.893 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.627 6.214 6.796 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.794 7.595 6.111 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.598 4.804 6.307 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.362 6.064 7.503 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.405 6.216 6.247 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.389 7.473 5.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.164 5.709 4.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.700 6.281 3.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.543 4.771 4.382 1.00 0.00 H new ATOM 255 N ASN A 17 8.001 3.133 2.557 1.00 0.00 N ATOM 256 CA ASN A 17 8.197 2.718 1.192 1.00 0.00 C ATOM 257 C ASN A 17 6.901 3.037 0.516 1.00 0.00 C ATOM 258 O ASN A 17 6.836 3.906 -0.351 1.00 0.00 O ATOM 259 CB ASN A 17 8.558 1.214 1.061 1.00 0.00 C ATOM 260 CG ASN A 17 8.866 0.834 -0.394 1.00 0.00 C ATOM 261 OD1 ASN A 17 8.048 0.172 -1.044 1.00 0.00 O ATOM 262 ND2 ASN A 17 10.062 1.244 -0.911 1.00 0.00 N ATOM 0 H ASN A 17 7.809 2.355 3.188 1.00 0.00 H new ATOM 0 HA ASN A 17 9.044 3.233 0.739 1.00 0.00 H new ATOM 0 HB2 ASN A 17 9.422 0.990 1.687 1.00 0.00 H new ATOM 0 HB3 ASN A 17 7.731 0.607 1.429 1.00 0.00 H new ATOM 0 HD21 ASN A 17 10.311 1.005 -1.871 1.00 0.00 H new ATOM 0 HD22 ASN A 17 10.706 1.789 -0.337 1.00 0.00 H new ATOM 269 N GLY A 18 5.817 2.413 0.993 1.00 0.00 N ATOM 270 CA GLY A 18 4.495 2.741 0.578 1.00 0.00 C ATOM 271 C GLY A 18 3.754 2.322 1.791 1.00 0.00 C ATOM 272 O GLY A 18 4.288 1.549 2.589 1.00 0.00 O ATOM 0 H GLY A 18 5.859 1.663 1.683 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.375 3.802 0.358 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.186 2.194 -0.313 1.00 0.00 H new ATOM 276 N LEU A 19 2.525 2.834 1.947 1.00 0.00 N ATOM 277 CA LEU A 19 1.538 2.428 2.898 1.00 0.00 C ATOM 278 C LEU A 19 0.390 2.777 2.006 1.00 0.00 C ATOM 279 O LEU A 19 0.572 3.591 1.098 1.00 0.00 O ATOM 280 CB LEU A 19 1.521 3.269 4.202 1.00 0.00 C ATOM 281 CG LEU A 19 0.316 3.032 5.151 1.00 0.00 C ATOM 282 CD1 LEU A 19 0.157 1.562 5.587 1.00 0.00 C ATOM 283 CD2 LEU A 19 0.371 3.963 6.378 1.00 0.00 C ATOM 0 H LEU A 19 2.193 3.597 1.358 1.00 0.00 H new ATOM 0 HA LEU A 19 1.622 1.418 3.300 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.438 3.064 4.754 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.541 4.324 3.930 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.570 3.278 4.566 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.704 1.470 6.249 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.008 0.936 4.707 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.055 1.240 6.114 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.488 3.769 7.020 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.290 3.777 6.935 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.350 5.002 6.048 1.00 0.00 H new ATOM 295 N CYS A 20 -0.781 2.141 2.163 1.00 0.00 N ATOM 296 CA CYS A 20 -1.897 2.391 1.295 1.00 0.00 C ATOM 297 C CYS A 20 -2.740 3.468 1.872 1.00 0.00 C ATOM 298 O CYS A 20 -2.897 3.550 3.085 1.00 0.00 O ATOM 299 CB CYS A 20 -2.737 1.137 1.088 1.00 0.00 C ATOM 300 SG CYS A 20 -1.715 -0.075 0.228 1.00 0.00 S ATOM 0 H CYS A 20 -0.961 1.450 2.892 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.510 2.699 0.324 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.075 0.741 2.046 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.629 1.367 0.505 1.00 0.00 H new ATOM 305 N CYS A 21 -3.352 4.304 1.009 1.00 0.00 N ATOM 306 CA CYS A 21 -4.145 5.429 1.451 1.00 0.00 C ATOM 307 C CYS A 21 -5.429 4.952 2.096 1.00 0.00 C ATOM 308 O CYS A 21 -5.974 5.614 2.973 1.00 0.00 O ATOM 309 CB CYS A 21 -4.492 6.419 0.311 1.00 0.00 C ATOM 310 SG CYS A 21 -3.048 7.021 -0.643 1.00 0.00 S ATOM 0 H CYS A 21 -3.300 4.205 -0.005 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.529 5.963 2.175 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.187 5.934 -0.374 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.012 7.277 0.738 1.00 0.00 H new ATOM 315 N SER A 22 -5.927 3.760 1.699 1.00 0.00 N ATOM 316 CA SER A 22 -7.068 3.117 2.310 1.00 0.00 C ATOM 317 C SER A 22 -6.643 2.205 3.438 1.00 0.00 C ATOM 318 O SER A 22 -7.474 1.513 4.025 1.00 0.00 O ATOM 319 CB SER A 22 -7.861 2.288 1.271 1.00 0.00 C ATOM 320 OG SER A 22 -6.975 1.595 0.389 1.00 0.00 O ATOM 0 H SER A 22 -5.526 3.224 0.929 1.00 0.00 H new ATOM 0 HA SER A 22 -7.704 3.908 2.706 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.503 1.572 1.784 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.513 2.946 0.696 1.00 0.00 H new ATOM 0 HG SER A 22 -6.693 0.753 0.804 1.00 0.00 H new ATOM 326 N GLY A 23 -5.339 2.178 3.786 1.00 0.00 N ATOM 327 CA GLY A 23 -4.881 1.468 4.951 1.00 0.00 C ATOM 328 C GLY A 23 -4.225 0.190 4.555 1.00 0.00 C ATOM 329 O GLY A 23 -3.002 0.084 4.623 1.00 0.00 O ATOM 0 H GLY A 23 -4.600 2.647 3.262 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.179 2.087 5.509 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.722 1.263 5.614 1.00 0.00 H new ATOM 333 N ALA A 24 -5.014 -0.836 4.154 1.00 0.00 N ATOM 334 CA ALA A 24 -4.508 -2.192 4.094 1.00 0.00 C ATOM 335 C ALA A 24 -3.763 -2.411 2.808 1.00 0.00 C ATOM 336 O ALA A 24 -4.034 -1.755 1.803 1.00 0.00 O ATOM 337 CB ALA A 24 -5.599 -3.274 4.229 1.00 0.00 C ATOM 0 H ALA A 24 -5.989 -0.733 3.874 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.845 -2.297 4.953 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -5.141 -4.262 4.174 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.106 -3.162 5.187 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.322 -3.164 3.421 1.00 0.00 H new ATOM 343 N CYS A 25 -2.797 -3.348 2.814 1.00 0.00 N ATOM 344 CA CYS A 25 -1.881 -3.571 1.740 1.00 0.00 C ATOM 345 C CYS A 25 -1.813 -5.060 1.825 1.00 0.00 C ATOM 346 O CYS A 25 -2.055 -5.612 2.902 1.00 0.00 O ATOM 347 CB CYS A 25 -0.491 -2.905 2.000 1.00 0.00 C ATOM 348 SG CYS A 25 0.837 -3.268 0.793 1.00 0.00 S ATOM 0 H CYS A 25 -2.649 -3.977 3.603 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.172 -3.159 0.774 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.633 -1.825 2.034 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.146 -3.213 2.987 1.00 0.00 H new ATOM 353 N VAL A 26 -1.538 -5.708 0.686 1.00 0.00 N ATOM 354 CA VAL A 26 -1.339 -7.112 0.459 1.00 0.00 C ATOM 355 C VAL A 26 -0.618 -6.872 -0.841 1.00 0.00 C ATOM 356 O VAL A 26 0.055 -5.856 -0.931 1.00 0.00 O ATOM 357 CB VAL A 26 -2.623 -7.959 0.442 1.00 0.00 C ATOM 358 CG1 VAL A 26 -3.695 -7.450 -0.550 1.00 0.00 C ATOM 359 CG2 VAL A 26 -2.312 -9.467 0.289 1.00 0.00 C ATOM 0 H VAL A 26 -1.443 -5.186 -0.185 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.825 -7.721 1.203 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.083 -7.831 1.422 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.570 -8.098 -0.504 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -3.983 -6.433 -0.284 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.289 -7.460 -1.561 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.244 -10.032 0.281 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.778 -9.635 -0.646 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.694 -9.798 1.124 1.00 0.00 H new ATOM 369 N GLY A 27 -0.738 -7.660 -1.930 1.00 0.00 N ATOM 370 CA GLY A 27 0.019 -7.351 -3.140 1.00 0.00 C ATOM 371 C GLY A 27 -0.434 -6.071 -3.811 1.00 0.00 C ATOM 372 O GLY A 27 0.255 -5.482 -4.646 1.00 0.00 O ATOM 0 H GLY A 27 -1.333 -8.486 -1.989 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.077 -7.269 -2.889 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.078 -8.178 -3.844 1.00 0.00 H new ATOM 376 N VAL A 28 -1.621 -5.589 -3.412 1.00 0.00 N ATOM 377 CA VAL A 28 -2.233 -4.417 -3.944 1.00 0.00 C ATOM 378 C VAL A 28 -2.753 -3.783 -2.704 1.00 0.00 C ATOM 379 O VAL A 28 -2.826 -4.446 -1.666 1.00 0.00 O ATOM 380 CB VAL A 28 -3.365 -4.645 -4.947 1.00 0.00 C ATOM 381 CG1 VAL A 28 -2.749 -5.006 -6.316 1.00 0.00 C ATOM 382 CG2 VAL A 28 -4.356 -5.722 -4.448 1.00 0.00 C ATOM 0 H VAL A 28 -2.179 -6.037 -2.685 1.00 0.00 H new ATOM 0 HA VAL A 28 -1.526 -3.834 -4.534 1.00 0.00 H new ATOM 0 HB VAL A 28 -3.948 -3.730 -5.054 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.546 -5.171 -7.041 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.113 -4.189 -6.656 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.153 -5.913 -6.219 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -5.147 -5.858 -5.185 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -3.827 -6.664 -4.305 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.793 -5.404 -3.502 1.00 0.00 H new ATOM 392 N CYS A 29 -3.097 -2.486 -2.806 1.00 0.00 N ATOM 393 CA CYS A 29 -3.687 -1.710 -1.756 1.00 0.00 C ATOM 394 C CYS A 29 -5.136 -2.025 -1.706 1.00 0.00 C ATOM 395 O CYS A 29 -5.790 -2.098 -2.747 1.00 0.00 O ATOM 396 CB CYS A 29 -3.578 -0.197 -2.027 1.00 0.00 C ATOM 397 SG CYS A 29 -1.927 0.449 -1.709 1.00 0.00 S ATOM 0 H CYS A 29 -2.957 -1.951 -3.663 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.164 -1.951 -0.830 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.848 0.003 -3.064 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.297 0.333 -1.402 1.00 0.00 H new ATOM 402 N ALA A 30 -5.669 -2.207 -0.486 1.00 0.00 N ATOM 403 CA ALA A 30 -7.024 -2.631 -0.314 1.00 0.00 C ATOM 404 C ALA A 30 -7.498 -1.911 0.905 1.00 0.00 C ATOM 405 O ALA A 30 -6.979 -0.852 1.263 1.00 0.00 O ATOM 406 CB ALA A 30 -7.124 -4.160 -0.127 1.00 0.00 C ATOM 0 H ALA A 30 -5.160 -2.060 0.385 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.630 -2.404 -1.191 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.169 -4.443 0.001 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.717 -4.661 -1.005 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -6.557 -4.456 0.756 1.00 0.00 H new ATOM 412 N ASP A 31 -8.501 -2.476 1.576 1.00 0.00 N ATOM 413 CA ASP A 31 -9.061 -1.992 2.791 1.00 0.00 C ATOM 414 C ASP A 31 -9.383 -3.339 3.344 1.00 0.00 C ATOM 415 O ASP A 31 -9.481 -4.291 2.563 1.00 0.00 O ATOM 416 CB ASP A 31 -10.325 -1.093 2.631 1.00 0.00 C ATOM 417 CG ASP A 31 -11.327 -1.647 1.609 1.00 0.00 C ATOM 418 OD1 ASP A 31 -11.180 -1.334 0.398 1.00 0.00 O ATOM 419 OD2 ASP A 31 -12.244 -2.394 2.037 1.00 0.00 O ATOM 0 H ASP A 31 -8.954 -3.330 1.250 1.00 0.00 H new ATOM 0 HA ASP A 31 -8.428 -1.325 3.377 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.818 -0.993 3.598 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -10.017 -0.093 2.325 1.00 0.00 H new ATOM 424 N LEU A 32 -9.492 -3.459 4.672 1.00 0.00 N ATOM 425 CA LEU A 32 -9.828 -4.666 5.350 1.00 0.00 C ATOM 426 C LEU A 32 -10.427 -3.955 6.566 1.00 0.00 C ATOM 427 O LEU A 32 -10.191 -2.743 6.701 1.00 0.00 O ATOM 428 CB LEU A 32 -8.628 -5.527 5.829 1.00 0.00 C ATOM 429 CG LEU A 32 -7.835 -6.255 4.714 1.00 0.00 C ATOM 430 CD1 LEU A 32 -6.568 -6.918 5.290 1.00 0.00 C ATOM 431 CD2 LEU A 32 -8.677 -7.289 3.941 1.00 0.00 C ATOM 0 H LEU A 32 -9.338 -2.675 5.306 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.408 -5.377 4.761 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -7.940 -4.884 6.378 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -8.998 -6.273 6.533 1.00 0.00 H new ATOM 0 HG LEU A 32 -7.548 -5.488 3.995 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.026 -7.423 4.490 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.929 -6.156 5.736 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -6.852 -7.644 6.052 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -8.061 -7.761 3.176 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -9.044 -8.049 4.631 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -9.523 -6.789 3.468 1.00 0.00 H new HETATM 443 N NH2 A 33 -11.185 -4.686 7.421 1.00 0.00 N TER 446 NH2 A 33