USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 180 hydrogens (21 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 THR C :(H bumps) USER MOD NoAdj-H: A 7 HYP H : A 7 HYP N : A 6 HYP C :(H bumps) USER MOD NoAdj-H: A 17 HYP H : A 17 HYP N : A 16 LYS C :(H bumps) USER MOD Single : A 1 ARG N :NH3+ 152:sc= -0.0816 (180deg=-0.506) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 7 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.02) USER MOD Single : A 16 LYS NZ :NH3+ 149:sc= -0.103 (180deg=-0.87) USER MOD Single : A 17 HYP OD1 : rot 179:sc= 0.428 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -0.316 -5.614 -15.918 1.00 0.00 N ATOM 2 CA ARG A 1 0.260 -6.443 -14.818 1.00 0.00 C ATOM 3 C ARG A 1 0.242 -5.659 -13.497 1.00 0.00 C ATOM 4 O ARG A 1 0.291 -4.444 -13.494 1.00 0.00 O ATOM 5 CB ARG A 1 1.718 -6.844 -15.162 1.00 0.00 C ATOM 6 CG ARG A 1 2.541 -5.612 -15.612 1.00 0.00 C ATOM 7 CD ARG A 1 3.995 -6.039 -15.913 1.00 0.00 C ATOM 8 NE ARG A 1 4.817 -5.820 -14.686 1.00 0.00 N ATOM 9 CZ ARG A 1 4.909 -6.759 -13.785 1.00 0.00 C ATOM 10 NH1 ARG A 1 5.760 -7.731 -13.960 1.00 0.00 N ATOM 11 NH2 ARG A 1 4.141 -6.689 -12.736 1.00 0.00 N ATOM 0 H1 ARG A 1 0.102 -5.902 -16.825 1.00 0.00 H new ATOM 0 H2 ARG A 1 -1.346 -5.751 -15.953 1.00 0.00 H new ATOM 0 H3 ARG A 1 -0.106 -4.611 -15.743 1.00 0.00 H new ATOM 0 HA ARG A 1 -0.345 -7.343 -14.708 1.00 0.00 H new ATOM 0 HB2 ARG A 1 2.188 -7.302 -14.292 1.00 0.00 H new ATOM 0 HB3 ARG A 1 1.716 -7.593 -15.954 1.00 0.00 H new ATOM 0 HG2 ARG A 1 2.091 -5.167 -16.499 1.00 0.00 H new ATOM 0 HG3 ARG A 1 2.529 -4.850 -14.832 1.00 0.00 H new ATOM 0 HD2 ARG A 1 4.028 -7.088 -16.209 1.00 0.00 H new ATOM 0 HD3 ARG A 1 4.395 -5.460 -16.745 1.00 0.00 H new ATOM 0 HE ARG A 1 5.307 -4.936 -14.552 1.00 0.00 H new ATOM 0 HH11 ARG A 1 6.346 -7.752 -14.795 1.00 0.00 H new ATOM 0 HH12 ARG A 1 5.840 -8.470 -13.262 1.00 0.00 H new ATOM 0 HH21 ARG A 1 3.487 -5.913 -12.633 1.00 0.00 H new ATOM 0 HH22 ARG A 1 4.193 -7.410 -12.017 1.00 0.00 H new ATOM 27 N ASP A 2 0.174 -6.399 -12.416 1.00 0.00 N ATOM 28 CA ASP A 2 0.146 -5.810 -11.037 1.00 0.00 C ATOM 29 C ASP A 2 -0.884 -4.667 -10.919 1.00 0.00 C ATOM 30 O ASP A 2 -0.638 -3.626 -10.337 1.00 0.00 O ATOM 31 CB ASP A 2 1.591 -5.325 -10.702 1.00 0.00 C ATOM 32 CG ASP A 2 2.319 -6.440 -9.927 1.00 0.00 C ATOM 33 OD1 ASP A 2 2.542 -7.470 -10.543 1.00 0.00 O ATOM 34 OD2 ASP A 2 2.615 -6.208 -8.766 1.00 0.00 O ATOM 0 H ASP A 2 0.136 -7.418 -12.433 1.00 0.00 H new ATOM 0 HA ASP A 2 -0.171 -6.565 -10.317 1.00 0.00 H new ATOM 0 HB2 ASP A 2 2.131 -5.087 -11.618 1.00 0.00 H new ATOM 0 HB3 ASP A 2 1.555 -4.413 -10.107 1.00 0.00 H new ATOM 39 N CYS A 3 -2.030 -4.924 -11.495 1.00 0.00 N ATOM 40 CA CYS A 3 -3.144 -3.930 -11.478 1.00 0.00 C ATOM 41 C CYS A 3 -3.896 -4.038 -10.147 1.00 0.00 C ATOM 42 O CYS A 3 -3.844 -3.146 -9.324 1.00 0.00 O ATOM 43 CB CYS A 3 -4.098 -4.228 -12.649 1.00 0.00 C ATOM 44 SG CYS A 3 -3.756 -3.454 -14.247 1.00 0.00 S ATOM 0 H CYS A 3 -2.244 -5.794 -11.983 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.748 -2.920 -11.583 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.115 -5.308 -12.799 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.102 -3.933 -12.344 1.00 0.00 H new ATOM 49 N CYS A 4 -4.570 -5.149 -9.993 1.00 0.00 N ATOM 50 CA CYS A 4 -5.360 -5.416 -8.758 1.00 0.00 C ATOM 51 C CYS A 4 -4.481 -5.928 -7.604 1.00 0.00 C ATOM 52 O CYS A 4 -4.994 -6.333 -6.578 1.00 0.00 O ATOM 53 CB CYS A 4 -6.441 -6.434 -9.134 1.00 0.00 C ATOM 54 SG CYS A 4 -7.221 -6.239 -10.757 1.00 0.00 S ATOM 0 H CYS A 4 -4.605 -5.896 -10.687 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.807 -4.492 -8.392 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.000 -7.430 -9.087 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.222 -6.395 -8.375 1.00 0.00 H new ATOM 59 N THR A 5 -3.186 -5.890 -7.803 1.00 0.00 N ATOM 60 CA THR A 5 -2.235 -6.360 -6.747 1.00 0.00 C ATOM 61 C THR A 5 -2.374 -5.419 -5.525 1.00 0.00 C ATOM 62 O THR A 5 -2.397 -4.223 -5.722 1.00 0.00 O ATOM 63 CB THR A 5 -0.796 -6.313 -7.326 1.00 0.00 C ATOM 64 OG1 THR A 5 0.033 -6.866 -6.311 1.00 0.00 O ATOM 65 CG2 THR A 5 -0.281 -4.866 -7.506 1.00 0.00 C ATOM 0 H THR A 5 -2.744 -5.551 -8.658 1.00 0.00 H new ATOM 0 HA THR A 5 -2.452 -7.382 -6.436 1.00 0.00 H new ATOM 0 HB THR A 5 -0.785 -6.825 -8.288 1.00 0.00 H new ATOM 0 HG1 THR A 5 0.965 -6.868 -6.615 1.00 0.00 H new ATOM 0 HG21 THR A 5 0.730 -4.888 -7.914 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.937 -4.329 -8.191 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.272 -4.360 -6.540 1.00 0.00 H new HETATM 73 N HYP A 6 -2.464 -5.940 -4.321 1.00 0.00 N HETATM 74 CA HYP A 6 -2.521 -5.085 -3.102 1.00 0.00 C HETATM 75 C HYP A 6 -1.165 -4.367 -2.896 1.00 0.00 C HETATM 76 O HYP A 6 -0.146 -5.011 -3.051 1.00 0.00 O HETATM 77 CB HYP A 6 -2.852 -6.024 -1.936 1.00 0.00 C HETATM 78 CG HYP A 6 -2.765 -7.474 -2.505 1.00 0.00 C HETATM 79 CD HYP A 6 -2.523 -7.396 -4.031 1.00 0.00 C HETATM 80 OD1 HYP A 6 -4.073 -8.010 -2.360 1.00 0.00 O HETATM 0 HD23 HYP A 6 -3.327 -7.880 -4.586 1.00 0.00 H new HETATM 0 HD22 HYP A 6 -1.596 -7.895 -4.312 1.00 0.00 H new HETATM 0 HG HYP A 6 -1.983 -8.049 -2.009 1.00 0.00 H new HETATM 0 HD1 HYP A 6 -4.090 -8.928 -2.703 1.00 0.00 H new HETATM 0 HB3 HYP A 6 -2.150 -5.886 -1.114 1.00 0.00 H new HETATM 0 HB2 HYP A 6 -3.848 -5.820 -1.542 1.00 0.00 H new HETATM 0 HA HYP A 6 -3.276 -4.303 -3.184 1.00 0.00 H new HETATM 88 N HYP A 7 -1.159 -3.089 -2.573 1.00 0.00 N HETATM 89 CA HYP A 7 -2.304 -2.143 -2.743 1.00 0.00 C HETATM 90 C HYP A 7 -2.557 -1.893 -4.240 1.00 0.00 C HETATM 91 O HYP A 7 -1.626 -1.636 -4.982 1.00 0.00 O HETATM 92 CB HYP A 7 -1.906 -0.858 -2.001 1.00 0.00 C HETATM 93 CG HYP A 7 -0.486 -1.118 -1.411 1.00 0.00 C HETATM 94 CD HYP A 7 0.040 -2.445 -1.976 1.00 0.00 C HETATM 95 OD1 HYP A 7 -0.703 -1.370 -0.029 1.00 0.00 O HETATM 0 HD23 HYP A 7 0.477 -3.065 -1.194 1.00 0.00 H new HETATM 0 HD22 HYP A 7 0.817 -2.280 -2.723 1.00 0.00 H new HETATM 0 HG HYP A 7 0.194 -0.293 -1.624 1.00 0.00 H new HETATM 0 HD1 HYP A 7 0.155 -1.545 0.410 1.00 0.00 H new HETATM 0 HB3 HYP A 7 -1.896 -0.004 -2.679 1.00 0.00 H new HETATM 0 HB2 HYP A 7 -2.620 -0.628 -1.210 1.00 0.00 H new HETATM 0 HA HYP A 7 -3.235 -2.539 -2.336 1.00 0.00 H new ATOM 103 N ARG A 8 -3.804 -1.978 -4.633 1.00 0.00 N ATOM 104 CA ARG A 8 -4.203 -1.763 -6.061 1.00 0.00 C ATOM 105 C ARG A 8 -3.631 -0.476 -6.672 1.00 0.00 C ATOM 106 O ARG A 8 -3.594 0.557 -6.031 1.00 0.00 O ATOM 107 CB ARG A 8 -5.731 -1.715 -6.140 1.00 0.00 C ATOM 108 CG ARG A 8 -6.320 -3.117 -5.896 1.00 0.00 C ATOM 109 CD ARG A 8 -7.635 -3.251 -6.683 1.00 0.00 C ATOM 110 NE ARG A 8 -8.161 -4.631 -6.466 1.00 0.00 N ATOM 111 CZ ARG A 8 -9.187 -4.824 -5.683 1.00 0.00 C ATOM 112 NH1 ARG A 8 -9.098 -4.488 -4.425 1.00 0.00 N ATOM 113 NH2 ARG A 8 -10.268 -5.348 -6.186 1.00 0.00 N ATOM 0 H ARG A 8 -4.582 -2.193 -4.009 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.792 -2.593 -6.636 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.119 -1.016 -5.399 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.041 -1.348 -7.118 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.612 -3.883 -6.212 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.501 -3.270 -4.832 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.359 -2.509 -6.345 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.465 -3.070 -7.744 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.718 -5.424 -6.930 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.235 -4.080 -4.066 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.892 -4.633 -3.801 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -10.301 -5.599 -7.174 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -11.082 -5.508 -5.592 1.00 0.00 H new ATOM 127 N LYS A 9 -3.202 -0.597 -7.904 1.00 0.00 N ATOM 128 CA LYS A 9 -2.621 0.566 -8.635 1.00 0.00 C ATOM 129 C LYS A 9 -3.763 1.441 -9.172 1.00 0.00 C ATOM 130 O LYS A 9 -3.825 2.619 -8.876 1.00 0.00 O ATOM 131 CB LYS A 9 -1.746 0.025 -9.791 1.00 0.00 C ATOM 132 CG LYS A 9 -0.773 1.132 -10.288 1.00 0.00 C ATOM 133 CD LYS A 9 0.652 0.899 -9.725 1.00 0.00 C ATOM 134 CE LYS A 9 0.749 1.425 -8.281 1.00 0.00 C ATOM 135 NZ LYS A 9 2.172 1.442 -7.844 1.00 0.00 N ATOM 0 H LYS A 9 -3.231 -1.465 -8.439 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.003 1.175 -7.975 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.180 -0.843 -9.453 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.380 -0.308 -10.612 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.743 1.135 -11.378 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.137 2.111 -9.976 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.890 -0.164 -9.749 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.386 1.404 -10.353 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.329 2.429 -8.221 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.162 0.793 -7.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.231 1.798 -6.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.559 0.478 -7.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.721 2.062 -8.473 1.00 0.00 H new ATOM 149 N CYS A 10 -4.619 0.810 -9.942 1.00 0.00 N ATOM 150 CA CYS A 10 -5.813 1.467 -10.576 1.00 0.00 C ATOM 151 C CYS A 10 -5.544 2.858 -11.183 1.00 0.00 C ATOM 152 O CYS A 10 -6.448 3.656 -11.350 1.00 0.00 O ATOM 153 CB CYS A 10 -6.928 1.562 -9.512 1.00 0.00 C ATOM 154 SG CYS A 10 -7.462 0.012 -8.748 1.00 0.00 S ATOM 0 H CYS A 10 -4.534 -0.181 -10.168 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.104 0.845 -11.422 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.587 2.230 -8.721 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -7.798 2.031 -9.972 1.00 0.00 H new ATOM 159 N LYS A 11 -4.298 3.099 -11.497 1.00 0.00 N ATOM 160 CA LYS A 11 -3.882 4.404 -12.096 1.00 0.00 C ATOM 161 C LYS A 11 -3.847 4.252 -13.621 1.00 0.00 C ATOM 162 O LYS A 11 -4.105 5.185 -14.356 1.00 0.00 O ATOM 163 CB LYS A 11 -2.483 4.772 -11.555 1.00 0.00 C ATOM 164 CG LYS A 11 -2.298 6.308 -11.576 1.00 0.00 C ATOM 165 CD LYS A 11 -3.028 6.954 -10.364 1.00 0.00 C ATOM 166 CE LYS A 11 -2.013 7.327 -9.270 1.00 0.00 C ATOM 167 NZ LYS A 11 -1.517 6.099 -8.583 1.00 0.00 N ATOM 0 H LYS A 11 -3.536 2.434 -11.361 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.584 5.196 -11.833 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.366 4.397 -10.538 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.712 4.296 -12.161 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.237 6.554 -11.544 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.692 6.716 -12.507 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.568 7.844 -10.688 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.767 6.260 -9.963 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.176 7.869 -9.711 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.478 7.995 -8.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.885 6.369 -7.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.324 5.563 -8.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.996 5.508 -9.262 1.00 0.00 H new ATOM 181 N ASP A 12 -3.523 3.053 -14.030 1.00 0.00 N ATOM 182 CA ASP A 12 -3.430 2.700 -15.474 1.00 0.00 C ATOM 183 C ASP A 12 -4.811 2.550 -16.118 1.00 0.00 C ATOM 184 O ASP A 12 -5.716 2.000 -15.521 1.00 0.00 O ATOM 185 CB ASP A 12 -2.671 1.377 -15.614 1.00 0.00 C ATOM 186 CG ASP A 12 -1.477 1.345 -14.643 1.00 0.00 C ATOM 187 OD1 ASP A 12 -0.481 1.965 -14.979 1.00 0.00 O ATOM 188 OD2 ASP A 12 -1.635 0.703 -13.617 1.00 0.00 O ATOM 0 H ASP A 12 -3.312 2.280 -13.399 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.907 3.509 -15.984 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.340 0.542 -15.407 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.319 1.258 -16.639 1.00 0.00 H new ATOM 193 N ARG A 13 -4.928 3.041 -17.327 1.00 0.00 N ATOM 194 CA ARG A 13 -6.228 2.950 -18.067 1.00 0.00 C ATOM 195 C ARG A 13 -6.530 1.478 -18.429 1.00 0.00 C ATOM 196 O ARG A 13 -7.551 1.179 -19.017 1.00 0.00 O ATOM 197 CB ARG A 13 -6.132 3.802 -19.345 1.00 0.00 C ATOM 198 CG ARG A 13 -5.947 5.300 -18.977 1.00 0.00 C ATOM 199 CD ARG A 13 -7.259 6.069 -19.219 1.00 0.00 C ATOM 200 NE ARG A 13 -7.013 7.515 -18.935 1.00 0.00 N ATOM 201 CZ ARG A 13 -7.182 8.405 -19.877 1.00 0.00 C ATOM 202 NH1 ARG A 13 -8.370 8.577 -20.388 1.00 0.00 N ATOM 203 NH2 ARG A 13 -6.150 9.095 -20.278 1.00 0.00 N ATOM 0 H ARG A 13 -4.176 3.504 -17.837 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.037 3.322 -17.438 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.294 3.463 -19.955 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -7.034 3.676 -19.944 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -5.650 5.392 -17.932 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.146 5.734 -19.576 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -7.593 5.935 -20.248 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -8.049 5.684 -18.574 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.713 7.808 -18.005 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -9.155 8.020 -20.052 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.513 9.269 -21.124 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.235 8.934 -19.858 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -6.258 9.795 -21.012 1.00 0.00 H new ATOM 217 N ARG A 14 -5.613 0.615 -18.062 1.00 0.00 N ATOM 218 CA ARG A 14 -5.721 -0.847 -18.314 1.00 0.00 C ATOM 219 C ARG A 14 -6.432 -1.499 -17.120 1.00 0.00 C ATOM 220 O ARG A 14 -7.227 -2.404 -17.287 1.00 0.00 O ATOM 221 CB ARG A 14 -4.305 -1.439 -18.470 1.00 0.00 C ATOM 222 CG ARG A 14 -3.570 -0.782 -19.659 1.00 0.00 C ATOM 223 CD ARG A 14 -3.892 -1.539 -20.955 1.00 0.00 C ATOM 224 NE ARG A 14 -3.435 -0.690 -22.092 1.00 0.00 N ATOM 225 CZ ARG A 14 -2.744 -1.215 -23.067 1.00 0.00 C ATOM 226 NH1 ARG A 14 -3.361 -1.925 -23.971 1.00 0.00 N ATOM 227 NH2 ARG A 14 -1.456 -1.009 -23.106 1.00 0.00 N ATOM 0 H ARG A 14 -4.757 0.884 -17.576 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.289 -1.035 -19.225 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -3.737 -1.283 -17.553 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.370 -2.516 -18.626 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.871 0.261 -19.753 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -2.495 -0.788 -19.481 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -3.388 -2.505 -20.971 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -4.961 -1.736 -21.029 1.00 0.00 H new ATOM 0 HE ARG A 14 -3.663 0.304 -22.108 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -4.370 -2.063 -23.910 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.835 -2.342 -24.739 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -1.007 -0.447 -22.383 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.898 -1.410 -23.860 1.00 0.00 H new ATOM 241 N CYS A 15 -6.113 -1.008 -15.947 1.00 0.00 N ATOM 242 CA CYS A 15 -6.719 -1.534 -14.686 1.00 0.00 C ATOM 243 C CYS A 15 -8.061 -0.850 -14.388 1.00 0.00 C ATOM 244 O CYS A 15 -8.998 -1.488 -13.949 1.00 0.00 O ATOM 245 CB CYS A 15 -5.741 -1.282 -13.542 1.00 0.00 C ATOM 246 SG CYS A 15 -3.969 -1.487 -13.848 1.00 0.00 S ATOM 0 H CYS A 15 -5.445 -0.250 -15.809 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.910 -2.601 -14.797 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.899 -0.262 -13.191 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.013 -1.947 -12.722 1.00 0.00 H new ATOM 251 N LYS A 16 -8.106 0.434 -14.635 1.00 0.00 N ATOM 252 CA LYS A 16 -9.341 1.242 -14.398 1.00 0.00 C ATOM 253 C LYS A 16 -10.656 0.590 -14.902 1.00 0.00 C ATOM 254 O LYS A 16 -11.613 0.573 -14.153 1.00 0.00 O ATOM 255 CB LYS A 16 -9.139 2.623 -15.074 1.00 0.00 C ATOM 256 CG LYS A 16 -8.480 3.603 -14.074 1.00 0.00 C ATOM 257 CD LYS A 16 -9.555 4.546 -13.484 1.00 0.00 C ATOM 258 CE LYS A 16 -9.896 5.674 -14.490 1.00 0.00 C ATOM 259 NZ LYS A 16 -11.205 5.400 -15.148 1.00 0.00 N ATOM 0 H LYS A 16 -7.318 0.969 -15.000 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.469 1.324 -13.319 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.513 2.517 -15.960 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.098 3.019 -15.407 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.991 3.047 -13.274 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.707 4.185 -14.576 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.455 3.978 -13.246 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.195 4.979 -12.551 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.935 6.633 -13.973 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.111 5.749 -15.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -11.672 6.300 -15.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -11.048 4.856 -16.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.810 4.852 -14.503 1.00 0.00 H new HETATM 273 N HYP A 17 -10.698 0.074 -16.114 1.00 0.00 N HETATM 274 CA HYP A 17 -11.943 -0.510 -16.681 1.00 0.00 C HETATM 275 C HYP A 17 -12.274 -1.826 -15.964 1.00 0.00 C HETATM 276 O HYP A 17 -13.429 -2.126 -15.734 1.00 0.00 O HETATM 277 CB HYP A 17 -11.673 -0.719 -18.179 1.00 0.00 C HETATM 278 CG HYP A 17 -10.245 -0.181 -18.433 1.00 0.00 C HETATM 279 CD HYP A 17 -9.563 -0.007 -17.069 1.00 0.00 C HETATM 280 OD1 HYP A 17 -10.431 1.147 -18.903 1.00 0.00 O HETATM 0 HD23 HYP A 17 -8.950 0.894 -17.040 1.00 0.00 H new HETATM 0 HD22 HYP A 17 -8.906 -0.846 -16.840 1.00 0.00 H new HETATM 0 HG HYP A 17 -9.680 -0.830 -19.102 1.00 0.00 H new HETATM 0 HD1 HYP A 17 -9.558 1.562 -19.064 1.00 0.00 H new HETATM 0 HB3 HYP A 17 -11.746 -1.773 -18.445 1.00 0.00 H new HETATM 0 HB2 HYP A 17 -12.405 -0.186 -18.786 1.00 0.00 H new HETATM 0 HA HYP A 17 -12.806 0.141 -16.544 1.00 0.00 H new ATOM 288 N MET A 18 -11.235 -2.562 -15.640 1.00 0.00 N ATOM 289 CA MET A 18 -11.401 -3.876 -14.934 1.00 0.00 C ATOM 290 C MET A 18 -12.231 -3.665 -13.661 1.00 0.00 C ATOM 291 O MET A 18 -11.962 -2.772 -12.886 1.00 0.00 O ATOM 292 CB MET A 18 -10.009 -4.444 -14.565 1.00 0.00 C ATOM 293 CG MET A 18 -9.224 -4.806 -15.837 1.00 0.00 C ATOM 294 SD MET A 18 -7.495 -5.298 -15.616 1.00 0.00 S ATOM 295 CE MET A 18 -7.791 -7.002 -15.080 1.00 0.00 C ATOM 0 H MET A 18 -10.268 -2.305 -15.837 1.00 0.00 H new ATOM 0 HA MET A 18 -11.913 -4.582 -15.587 1.00 0.00 H new ATOM 0 HB2 MET A 18 -9.452 -3.710 -13.983 1.00 0.00 H new ATOM 0 HB3 MET A 18 -10.124 -5.328 -13.937 1.00 0.00 H new ATOM 0 HG2 MET A 18 -9.747 -5.620 -16.339 1.00 0.00 H new ATOM 0 HG3 MET A 18 -9.250 -3.948 -16.508 1.00 0.00 H new ATOM 0 HE1 MET A 18 -6.837 -7.494 -14.887 1.00 0.00 H new ATOM 0 HE2 MET A 18 -8.388 -6.998 -14.168 1.00 0.00 H new ATOM 0 HE3 MET A 18 -8.326 -7.542 -15.862 1.00 0.00 H new ATOM 305 N LYS A 19 -13.224 -4.498 -13.478 1.00 0.00 N ATOM 306 CA LYS A 19 -14.117 -4.397 -12.275 1.00 0.00 C ATOM 307 C LYS A 19 -13.367 -4.355 -10.928 1.00 0.00 C ATOM 308 O LYS A 19 -13.902 -3.860 -9.954 1.00 0.00 O ATOM 309 CB LYS A 19 -15.086 -5.598 -12.291 1.00 0.00 C ATOM 310 CG LYS A 19 -15.943 -5.555 -13.586 1.00 0.00 C ATOM 311 CD LYS A 19 -17.108 -6.569 -13.505 1.00 0.00 C ATOM 312 CE LYS A 19 -16.573 -8.009 -13.629 1.00 0.00 C ATOM 313 NZ LYS A 19 -17.678 -8.934 -14.008 1.00 0.00 N ATOM 0 H LYS A 19 -13.460 -5.256 -14.119 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.644 -3.446 -12.347 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.526 -6.532 -12.244 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -15.732 -5.569 -11.414 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -16.339 -4.550 -13.733 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -15.317 -5.781 -14.450 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -17.637 -6.451 -12.559 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -17.827 -6.371 -14.300 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -15.782 -8.048 -14.378 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.132 -8.324 -12.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -17.308 -9.902 -14.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -18.419 -8.907 -13.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -18.080 -8.639 -14.921 1.00 0.00 H new ATOM 327 N CYS A 20 -12.158 -4.865 -10.903 1.00 0.00 N ATOM 328 CA CYS A 20 -11.352 -4.868 -9.642 1.00 0.00 C ATOM 329 C CYS A 20 -11.014 -3.443 -9.159 1.00 0.00 C ATOM 330 O CYS A 20 -10.663 -3.251 -8.011 1.00 0.00 O ATOM 331 CB CYS A 20 -10.053 -5.663 -9.890 1.00 0.00 C ATOM 332 SG CYS A 20 -8.591 -4.779 -10.488 1.00 0.00 S ATOM 0 H CYS A 20 -11.693 -5.282 -11.709 1.00 0.00 H new ATOM 0 HA CYS A 20 -11.946 -5.335 -8.857 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.783 -6.154 -8.955 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.280 -6.450 -10.609 1.00 0.00 H new ATOM 337 N CYS A 21 -11.133 -2.492 -10.054 1.00 0.00 N ATOM 338 CA CYS A 21 -10.844 -1.060 -9.741 1.00 0.00 C ATOM 339 C CYS A 21 -12.127 -0.260 -9.980 1.00 0.00 C ATOM 340 O CYS A 21 -12.482 0.599 -9.196 1.00 0.00 O ATOM 341 CB CYS A 21 -9.729 -0.560 -10.662 1.00 0.00 C ATOM 342 SG CYS A 21 -8.049 -1.130 -10.309 1.00 0.00 S ATOM 0 H CYS A 21 -11.427 -2.656 -11.017 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.520 -0.943 -8.707 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.977 -0.851 -11.683 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.729 0.530 -10.633 1.00 0.00 H new ATOM 347 N ALA A 22 -12.782 -0.579 -11.069 1.00 0.00 N ATOM 348 CA ALA A 22 -14.055 0.114 -11.435 1.00 0.00 C ATOM 349 C ALA A 22 -15.138 -0.162 -10.372 1.00 0.00 C ATOM 350 O ALA A 22 -15.789 0.800 -9.997 1.00 0.00 O ATOM 351 CB ALA A 22 -14.524 -0.399 -12.811 1.00 0.00 C ATOM 352 OXT ALA A 22 -15.252 -1.317 -9.993 1.00 0.00 O ATOM 0 H ALA A 22 -12.485 -1.299 -11.727 1.00 0.00 H new ATOM 0 HA ALA A 22 -13.884 1.190 -11.481 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -15.453 0.100 -13.088 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -13.760 -0.186 -13.559 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -14.691 -1.475 -12.760 1.00 0.00 H new TER 358 ALA A 22