USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 176 hydrogens (0 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 Single : A 1 CYS N :NH3+ -159:sc= 0.612 (180deg=0.209) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 149:sc= -0.177 (180deg=-1.38!) USER MOD Single : A 7 LYS NZ :NH3+ -157:sc= -0.0207 (180deg=-0.186) USER MOD Single : A 9 SER OG : rot 180:sc= -0.174 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.876 USER MOD Single : A 17 THR OG1 : rot -59:sc= 1.2 USER MOD Single : A 19 SER OG : rot 180:sc= -0.111 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.613 -9.037 5.005 1.00 0.00 N ATOM 2 CA CYS A 1 -0.404 -7.927 4.033 1.00 0.00 C ATOM 3 C CYS A 1 -1.597 -7.841 3.082 1.00 0.00 C ATOM 4 O CYS A 1 -2.641 -8.416 3.315 1.00 0.00 O ATOM 5 CB CYS A 1 0.867 -8.182 3.219 1.00 0.00 C ATOM 6 SG CYS A 1 0.810 -9.842 2.504 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.016 -8.882 5.842 1.00 0.00 H new ATOM 0 H2 CYS A 1 -1.612 -9.063 5.293 1.00 0.00 H new ATOM 0 H3 CYS A 1 -0.357 -9.941 4.560 1.00 0.00 H new ATOM 0 HA CYS A 1 -0.305 -6.991 4.582 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.959 -7.438 2.428 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.745 -8.080 3.856 1.00 0.00 H new ATOM 13 N LYS A 2 -1.436 -7.119 2.015 1.00 0.00 N ATOM 14 CA LYS A 2 -2.533 -6.964 1.029 1.00 0.00 C ATOM 15 C LYS A 2 -2.068 -7.460 -0.338 1.00 0.00 C ATOM 16 O LYS A 2 -1.611 -8.575 -0.492 1.00 0.00 O ATOM 17 CB LYS A 2 -2.931 -5.486 0.972 1.00 0.00 C ATOM 18 CG LYS A 2 -3.457 -5.050 2.339 1.00 0.00 C ATOM 19 CD LYS A 2 -4.929 -4.651 2.219 1.00 0.00 C ATOM 20 CE LYS A 2 -5.750 -5.412 3.262 1.00 0.00 C ATOM 21 NZ LYS A 2 -6.848 -4.537 3.765 1.00 0.00 N ATOM 0 H LYS A 2 -0.577 -6.622 1.781 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.399 -7.556 1.325 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.072 -4.877 0.689 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.695 -5.333 0.210 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.347 -5.862 3.058 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -2.872 -4.211 2.714 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -5.039 -3.577 2.367 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -5.297 -4.874 1.217 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.166 -6.319 2.822 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -5.110 -5.722 4.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.406 -5.054 4.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.441 -3.684 4.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.463 -4.262 2.973 1.00 0.00 H new ATOM 35 N GLY A 3 -2.194 -6.640 -1.323 1.00 0.00 N ATOM 36 CA GLY A 3 -1.791 -7.008 -2.693 1.00 0.00 C ATOM 37 C GLY A 3 -2.038 -5.796 -3.582 1.00 0.00 C ATOM 38 O GLY A 3 -3.025 -5.101 -3.439 1.00 0.00 O ATOM 0 H GLY A 3 -2.572 -5.697 -1.234 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.740 -7.296 -2.720 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -2.365 -7.865 -3.045 1.00 0.00 H new ATOM 42 N LYS A 4 -1.139 -5.532 -4.474 1.00 0.00 N ATOM 43 CA LYS A 4 -1.279 -4.349 -5.377 1.00 0.00 C ATOM 44 C LYS A 4 -2.744 -4.160 -5.769 1.00 0.00 C ATOM 45 O LYS A 4 -3.520 -5.095 -5.794 1.00 0.00 O ATOM 46 CB LYS A 4 -0.445 -4.571 -6.642 1.00 0.00 C ATOM 47 CG LYS A 4 1.040 -4.393 -6.320 1.00 0.00 C ATOM 48 CD LYS A 4 1.857 -4.514 -7.607 1.00 0.00 C ATOM 49 CE LYS A 4 2.839 -5.679 -7.479 1.00 0.00 C ATOM 50 NZ LYS A 4 2.100 -6.910 -7.085 1.00 0.00 N ATOM 0 H LYS A 4 -0.297 -6.088 -4.625 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.928 -3.460 -4.853 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.624 -5.571 -7.036 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.746 -3.865 -7.416 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.209 -3.420 -5.859 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.360 -5.147 -5.601 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.194 -4.675 -8.457 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.398 -3.587 -7.795 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.355 -5.839 -8.426 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.601 -5.446 -6.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.577 -7.744 -7.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.080 -6.986 -6.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.126 -6.861 -7.447 1.00 0.00 H new ATOM 64 N GLY A 5 -3.131 -2.948 -6.060 1.00 0.00 N ATOM 65 CA GLY A 5 -4.548 -2.684 -6.434 1.00 0.00 C ATOM 66 C GLY A 5 -5.353 -2.381 -5.168 1.00 0.00 C ATOM 67 O GLY A 5 -6.481 -1.931 -5.230 1.00 0.00 O ATOM 0 H GLY A 5 -2.525 -2.128 -6.055 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.604 -1.843 -7.125 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.968 -3.548 -6.949 1.00 0.00 H new ATOM 71 N ALA A 6 -4.782 -2.625 -4.018 1.00 0.00 N ATOM 72 CA ALA A 6 -5.512 -2.354 -2.744 1.00 0.00 C ATOM 73 C ALA A 6 -5.216 -0.927 -2.272 1.00 0.00 C ATOM 74 O ALA A 6 -4.183 -0.366 -2.572 1.00 0.00 O ATOM 75 CB ALA A 6 -5.051 -3.347 -1.676 1.00 0.00 C ATOM 0 H ALA A 6 -3.840 -3.001 -3.906 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.584 -2.464 -2.911 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.582 -3.152 -0.744 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -5.263 -4.363 -2.008 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.979 -3.234 -1.513 1.00 0.00 H new ATOM 81 N LYS A 7 -6.109 -0.338 -1.523 1.00 0.00 N ATOM 82 CA LYS A 7 -5.864 1.047 -1.025 1.00 0.00 C ATOM 83 C LYS A 7 -4.997 0.982 0.234 1.00 0.00 C ATOM 84 O LYS A 7 -5.248 0.201 1.130 1.00 0.00 O ATOM 85 CB LYS A 7 -7.200 1.720 -0.687 1.00 0.00 C ATOM 86 CG LYS A 7 -6.938 2.998 0.118 1.00 0.00 C ATOM 87 CD LYS A 7 -7.977 4.060 -0.249 1.00 0.00 C ATOM 88 CE LYS A 7 -8.593 4.631 1.030 1.00 0.00 C ATOM 89 NZ LYS A 7 -9.454 3.598 1.669 1.00 0.00 N ATOM 0 H LYS A 7 -6.995 -0.754 -1.235 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.355 1.625 -1.796 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.741 1.958 -1.603 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.828 1.038 -0.114 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.985 2.783 1.186 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.935 3.370 -0.088 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.510 4.857 -0.828 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -8.754 3.623 -0.876 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.807 4.941 1.718 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -9.182 5.518 0.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -10.157 4.061 2.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -9.943 3.050 0.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.865 2.960 2.241 1.00 0.00 H new ATOM 103 N CYS A 8 -3.975 1.790 0.310 1.00 0.00 N ATOM 104 CA CYS A 8 -3.097 1.760 1.515 1.00 0.00 C ATOM 105 C CYS A 8 -2.493 3.141 1.758 1.00 0.00 C ATOM 106 O CYS A 8 -2.857 4.117 1.133 1.00 0.00 O ATOM 107 CB CYS A 8 -1.959 0.763 1.291 1.00 0.00 C ATOM 108 SG CYS A 8 -1.014 1.252 -0.176 1.00 0.00 S ATOM 0 H CYS A 8 -3.711 2.467 -0.406 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.694 1.464 2.377 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.308 0.735 2.165 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.361 -0.242 1.161 1.00 0.00 H new ATOM 113 N SER A 9 -1.554 3.213 2.658 1.00 0.00 N ATOM 114 CA SER A 9 -0.884 4.507 2.952 1.00 0.00 C ATOM 115 C SER A 9 0.543 4.211 3.416 1.00 0.00 C ATOM 116 O SER A 9 0.747 3.652 4.462 1.00 0.00 O ATOM 117 CB SER A 9 -1.646 5.239 4.059 1.00 0.00 C ATOM 118 OG SER A 9 -3.026 5.282 3.724 1.00 0.00 O ATOM 0 H SER A 9 -1.219 2.422 3.208 1.00 0.00 H new ATOM 0 HA SER A 9 -0.867 5.136 2.062 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.506 4.729 5.012 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.256 6.250 4.178 1.00 0.00 H new ATOM 0 HG SER A 9 -3.520 5.749 4.430 1.00 0.00 H new ATOM 124 N ARG A 10 1.527 4.563 2.637 1.00 0.00 N ATOM 125 CA ARG A 10 2.942 4.280 3.017 1.00 0.00 C ATOM 126 C ARG A 10 3.143 4.455 4.527 1.00 0.00 C ATOM 127 O ARG A 10 4.002 3.828 5.118 1.00 0.00 O ATOM 128 CB ARG A 10 3.859 5.254 2.277 1.00 0.00 C ATOM 129 CG ARG A 10 3.394 6.687 2.545 1.00 0.00 C ATOM 130 CD ARG A 10 4.513 7.666 2.191 1.00 0.00 C ATOM 131 NE ARG A 10 5.673 7.441 3.099 1.00 0.00 N ATOM 132 CZ ARG A 10 6.741 8.181 2.987 1.00 0.00 C ATOM 133 NH1 ARG A 10 6.992 8.801 1.866 1.00 0.00 N ATOM 134 NH2 ARG A 10 7.559 8.301 3.996 1.00 0.00 N ATOM 0 H ARG A 10 1.411 5.040 1.743 1.00 0.00 H new ATOM 0 HA ARG A 10 3.180 3.251 2.748 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.889 5.125 2.609 1.00 0.00 H new ATOM 0 HB3 ARG A 10 3.841 5.047 1.207 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.505 6.907 1.955 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.117 6.800 3.593 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.817 7.528 1.153 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.157 8.692 2.285 1.00 0.00 H new ATOM 0 HE ARG A 10 5.632 6.709 3.808 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.353 8.707 1.077 1.00 0.00 H new ATOM 0 HH12 ARG A 10 7.828 9.380 1.779 1.00 0.00 H new ATOM 0 HH21 ARG A 10 7.363 7.816 4.872 1.00 0.00 H new ATOM 0 HH22 ARG A 10 8.395 8.880 3.909 1.00 0.00 H new ATOM 148 N LEU A 11 2.370 5.294 5.164 1.00 0.00 N ATOM 149 CA LEU A 11 2.547 5.480 6.634 1.00 0.00 C ATOM 150 C LEU A 11 2.323 4.141 7.346 1.00 0.00 C ATOM 151 O LEU A 11 3.163 3.684 8.094 1.00 0.00 O ATOM 152 CB LEU A 11 1.560 6.532 7.161 1.00 0.00 C ATOM 153 CG LEU A 11 0.240 6.443 6.393 1.00 0.00 C ATOM 154 CD1 LEU A 11 -0.927 6.433 7.380 1.00 0.00 C ATOM 155 CD2 LEU A 11 0.111 7.653 5.465 1.00 0.00 C ATOM 0 H LEU A 11 1.632 5.853 4.736 1.00 0.00 H new ATOM 0 HA LEU A 11 3.560 5.830 6.832 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.382 6.375 8.225 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.987 7.529 7.053 1.00 0.00 H new ATOM 0 HG LEU A 11 0.224 5.526 5.804 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.867 6.370 6.832 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.835 5.573 8.043 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.912 7.349 7.970 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.829 7.592 4.916 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.127 8.568 6.056 1.00 0.00 H new ATOM 0 HD23 LEU A 11 0.943 7.661 4.760 1.00 0.00 H new ATOM 167 N MET A 12 1.215 3.496 7.103 1.00 0.00 N ATOM 168 CA MET A 12 0.971 2.179 7.751 1.00 0.00 C ATOM 169 C MET A 12 1.584 1.104 6.856 1.00 0.00 C ATOM 170 O MET A 12 2.314 0.243 7.305 1.00 0.00 O ATOM 171 CB MET A 12 -0.535 1.939 7.888 1.00 0.00 C ATOM 172 CG MET A 12 -0.882 1.683 9.354 1.00 0.00 C ATOM 173 SD MET A 12 -2.551 0.991 9.467 1.00 0.00 S ATOM 174 CE MET A 12 -2.063 -0.731 9.740 1.00 0.00 C ATOM 0 H MET A 12 0.472 3.823 6.486 1.00 0.00 H new ATOM 0 HA MET A 12 1.417 2.153 8.745 1.00 0.00 H new ATOM 0 HB2 MET A 12 -1.086 2.804 7.519 1.00 0.00 H new ATOM 0 HB3 MET A 12 -0.835 1.086 7.279 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.161 0.995 9.795 1.00 0.00 H new ATOM 0 HG3 MET A 12 -0.823 2.612 9.920 1.00 0.00 H new ATOM 0 HE1 MET A 12 -2.954 -1.350 9.840 1.00 0.00 H new ATOM 0 HE2 MET A 12 -1.472 -1.080 8.894 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.469 -0.801 10.651 1.00 0.00 H new ATOM 184 N TYR A 13 1.313 1.170 5.582 1.00 0.00 N ATOM 185 CA TYR A 13 1.902 0.179 4.646 1.00 0.00 C ATOM 186 C TYR A 13 1.446 -1.226 5.037 1.00 0.00 C ATOM 187 O TYR A 13 1.772 -1.721 6.098 1.00 0.00 O ATOM 188 CB TYR A 13 3.409 0.293 4.737 1.00 0.00 C ATOM 189 CG TYR A 13 4.044 0.099 3.385 1.00 0.00 C ATOM 190 CD1 TYR A 13 3.570 0.809 2.278 1.00 0.00 C ATOM 191 CD2 TYR A 13 5.125 -0.779 3.244 1.00 0.00 C ATOM 192 CE1 TYR A 13 4.177 0.642 1.029 1.00 0.00 C ATOM 193 CE2 TYR A 13 5.729 -0.949 1.996 1.00 0.00 C ATOM 194 CZ TYR A 13 5.257 -0.239 0.887 1.00 0.00 C ATOM 195 OH TYR A 13 5.854 -0.404 -0.346 1.00 0.00 O ATOM 0 H TYR A 13 0.708 1.869 5.151 1.00 0.00 H new ATOM 0 HA TYR A 13 1.577 0.370 3.623 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.681 1.271 5.134 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.793 -0.452 5.434 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.736 1.486 2.387 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.492 -1.325 4.100 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.813 1.192 0.174 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.561 -1.629 1.887 1.00 0.00 H new ATOM 0 HH TYR A 13 6.588 -1.049 -0.270 1.00 0.00 H new ATOM 205 N ASP A 14 0.676 -1.868 4.199 1.00 0.00 N ATOM 206 CA ASP A 14 0.186 -3.231 4.544 1.00 0.00 C ATOM 207 C ASP A 14 0.185 -4.130 3.302 1.00 0.00 C ATOM 208 O ASP A 14 -0.598 -5.052 3.202 1.00 0.00 O ATOM 209 CB ASP A 14 -1.238 -3.127 5.095 1.00 0.00 C ATOM 210 CG ASP A 14 -2.144 -2.469 4.052 1.00 0.00 C ATOM 211 OD1 ASP A 14 -1.618 -1.939 3.088 1.00 0.00 O ATOM 212 OD2 ASP A 14 -3.349 -2.508 4.235 1.00 0.00 O ATOM 0 H ASP A 14 0.367 -1.509 3.296 1.00 0.00 H new ATOM 0 HA ASP A 14 0.847 -3.667 5.293 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.615 -4.118 5.346 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.241 -2.543 6.015 1.00 0.00 H new ATOM 217 N CYS A 15 1.055 -3.882 2.359 1.00 0.00 N ATOM 218 CA CYS A 15 1.087 -4.743 1.142 1.00 0.00 C ATOM 219 C CYS A 15 2.174 -5.813 1.299 1.00 0.00 C ATOM 220 O CYS A 15 3.117 -5.645 2.049 1.00 0.00 O ATOM 221 CB CYS A 15 1.353 -3.894 -0.092 1.00 0.00 C ATOM 222 SG CYS A 15 -0.220 -3.585 -0.934 1.00 0.00 S ATOM 0 H CYS A 15 1.740 -3.126 2.378 1.00 0.00 H new ATOM 0 HA CYS A 15 0.121 -5.233 1.022 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.821 -2.951 0.192 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.045 -4.406 -0.761 1.00 0.00 H new ATOM 227 N CYS A 16 2.044 -6.920 0.613 1.00 0.00 N ATOM 228 CA CYS A 16 3.060 -8.002 0.742 1.00 0.00 C ATOM 229 C CYS A 16 4.357 -7.579 0.059 1.00 0.00 C ATOM 230 O CYS A 16 5.409 -7.546 0.665 1.00 0.00 O ATOM 231 CB CYS A 16 2.533 -9.277 0.079 1.00 0.00 C ATOM 232 SG CYS A 16 0.791 -9.516 0.512 1.00 0.00 S ATOM 0 H CYS A 16 1.278 -7.119 -0.030 1.00 0.00 H new ATOM 0 HA CYS A 16 3.252 -8.188 1.799 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.642 -9.207 -1.003 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.120 -10.136 0.404 1.00 0.00 H new ATOM 237 N THR A 17 4.291 -7.257 -1.202 1.00 0.00 N ATOM 238 CA THR A 17 5.523 -6.840 -1.926 1.00 0.00 C ATOM 239 C THR A 17 5.157 -5.847 -3.029 1.00 0.00 C ATOM 240 O THR A 17 5.525 -6.013 -4.175 1.00 0.00 O ATOM 241 CB THR A 17 6.191 -8.071 -2.546 1.00 0.00 C ATOM 242 OG1 THR A 17 7.262 -7.656 -3.386 1.00 0.00 O ATOM 243 CG2 THR A 17 5.166 -8.851 -3.370 1.00 0.00 C ATOM 0 H THR A 17 3.438 -7.264 -1.762 1.00 0.00 H new ATOM 0 HA THR A 17 6.212 -6.366 -1.227 1.00 0.00 H new ATOM 0 HB THR A 17 6.578 -8.711 -1.753 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.917 -7.065 -4.088 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.643 -9.726 -3.810 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.347 -9.170 -2.725 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.776 -8.213 -4.163 1.00 0.00 H new ATOM 251 N GLY A 18 4.436 -4.813 -2.692 1.00 0.00 N ATOM 252 CA GLY A 18 4.049 -3.807 -3.720 1.00 0.00 C ATOM 253 C GLY A 18 4.514 -2.421 -3.275 1.00 0.00 C ATOM 254 O GLY A 18 5.595 -2.257 -2.746 1.00 0.00 O ATOM 0 H GLY A 18 4.098 -4.622 -1.749 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.497 -4.062 -4.681 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.968 -3.812 -3.861 1.00 0.00 H new ATOM 258 N SER A 19 3.704 -1.420 -3.485 1.00 0.00 N ATOM 259 CA SER A 19 4.092 -0.043 -3.075 1.00 0.00 C ATOM 260 C SER A 19 2.902 0.638 -2.406 1.00 0.00 C ATOM 261 O SER A 19 1.973 -0.005 -1.961 1.00 0.00 O ATOM 262 CB SER A 19 4.517 0.757 -4.306 1.00 0.00 C ATOM 263 OG SER A 19 3.361 1.261 -4.962 1.00 0.00 O ATOM 0 H SER A 19 2.787 -1.498 -3.925 1.00 0.00 H new ATOM 0 HA SER A 19 4.925 -0.092 -2.373 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.170 1.579 -4.012 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.088 0.124 -4.986 1.00 0.00 H new ATOM 0 HG SER A 19 3.631 1.776 -5.751 1.00 0.00 H new ATOM 269 N CYS A 20 2.923 1.933 -2.336 1.00 0.00 N ATOM 270 CA CYS A 20 1.795 2.661 -1.701 1.00 0.00 C ATOM 271 C CYS A 20 1.964 4.148 -1.980 1.00 0.00 C ATOM 272 O CYS A 20 2.722 4.834 -1.324 1.00 0.00 O ATOM 273 CB CYS A 20 1.786 2.406 -0.197 1.00 0.00 C ATOM 274 SG CYS A 20 0.145 2.786 0.455 1.00 0.00 S ATOM 0 H CYS A 20 3.675 2.523 -2.692 1.00 0.00 H new ATOM 0 HA CYS A 20 0.848 2.311 -2.112 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.042 1.367 0.010 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.538 3.023 0.294 1.00 0.00 H new ATOM 279 N ARG A 21 1.281 4.645 -2.968 1.00 0.00 N ATOM 280 CA ARG A 21 1.413 6.077 -3.321 1.00 0.00 C ATOM 281 C ARG A 21 0.076 6.571 -3.874 1.00 0.00 C ATOM 282 O ARG A 21 -0.550 5.916 -4.682 1.00 0.00 O ATOM 283 CB ARG A 21 2.515 6.209 -4.377 1.00 0.00 C ATOM 284 CG ARG A 21 2.397 7.552 -5.105 1.00 0.00 C ATOM 285 CD ARG A 21 2.818 8.682 -4.165 1.00 0.00 C ATOM 286 NE ARG A 21 4.113 8.329 -3.517 1.00 0.00 N ATOM 287 CZ ARG A 21 4.372 8.743 -2.307 1.00 0.00 C ATOM 288 NH1 ARG A 21 3.461 8.650 -1.377 1.00 0.00 N ATOM 289 NH2 ARG A 21 5.541 9.253 -2.027 1.00 0.00 N ATOM 0 H ARG A 21 0.632 4.115 -3.550 1.00 0.00 H new ATOM 0 HA ARG A 21 1.675 6.676 -2.449 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.493 6.129 -3.903 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.441 5.391 -5.094 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.027 7.552 -5.995 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.371 7.707 -5.440 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.919 9.614 -4.721 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.052 8.844 -3.407 1.00 0.00 H new ATOM 0 HE ARG A 21 4.797 7.764 -4.020 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.547 8.254 -1.596 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.663 8.973 -0.431 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.252 9.328 -2.754 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.743 9.576 -1.081 1.00 0.00 H new ATOM 303 N SER A 22 -0.376 7.713 -3.431 1.00 0.00 N ATOM 304 CA SER A 22 -1.682 8.237 -3.919 1.00 0.00 C ATOM 305 C SER A 22 -2.817 7.501 -3.203 1.00 0.00 C ATOM 306 O SER A 22 -3.981 7.782 -3.410 1.00 0.00 O ATOM 307 CB SER A 22 -1.795 8.018 -5.428 1.00 0.00 C ATOM 308 OG SER A 22 -2.509 9.104 -6.005 1.00 0.00 O ATOM 0 H SER A 22 0.103 8.305 -2.752 1.00 0.00 H new ATOM 0 HA SER A 22 -1.749 9.305 -3.710 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.802 7.943 -5.872 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.309 7.079 -5.634 1.00 0.00 H new ATOM 0 HG SER A 22 -2.583 8.969 -6.973 1.00 0.00 H new ATOM 314 N GLY A 23 -2.487 6.562 -2.354 1.00 0.00 N ATOM 315 CA GLY A 23 -3.546 5.815 -1.618 1.00 0.00 C ATOM 316 C GLY A 23 -3.757 4.436 -2.253 1.00 0.00 C ATOM 317 O GLY A 23 -4.752 3.782 -2.012 1.00 0.00 O ATOM 0 H GLY A 23 -1.530 6.282 -2.140 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.262 5.702 -0.572 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.479 6.379 -1.636 1.00 0.00 H new ATOM 321 N LYS A 24 -2.837 3.984 -3.063 1.00 0.00 N ATOM 322 CA LYS A 24 -3.009 2.654 -3.700 1.00 0.00 C ATOM 323 C LYS A 24 -1.687 1.892 -3.656 1.00 0.00 C ATOM 324 O LYS A 24 -0.630 2.475 -3.559 1.00 0.00 O ATOM 325 CB LYS A 24 -3.428 2.845 -5.153 1.00 0.00 C ATOM 326 CG LYS A 24 -4.761 3.593 -5.214 1.00 0.00 C ATOM 327 CD LYS A 24 -4.620 4.815 -6.124 1.00 0.00 C ATOM 328 CE LYS A 24 -4.255 4.364 -7.540 1.00 0.00 C ATOM 329 NZ LYS A 24 -4.581 5.449 -8.508 1.00 0.00 N ATOM 0 H LYS A 24 -1.979 4.478 -3.308 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.773 2.090 -3.165 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.662 3.403 -5.691 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.521 1.877 -5.644 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.543 2.934 -5.591 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.062 3.904 -4.214 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.553 5.378 -6.140 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.852 5.483 -5.735 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.194 4.122 -7.593 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.802 3.457 -7.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.333 5.142 -9.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.598 5.660 -8.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.040 6.304 -8.267 1.00 0.00 H new ATOM 343 N CYS A 25 -1.737 0.594 -3.740 1.00 0.00 N ATOM 344 CA CYS A 25 -0.479 -0.201 -3.711 1.00 0.00 C ATOM 345 C CYS A 25 0.056 -0.362 -5.134 1.00 0.00 C ATOM 346 O CYS A 25 0.038 -1.443 -5.689 1.00 0.00 O ATOM 347 CB CYS A 25 -0.746 -1.576 -3.116 1.00 0.00 C ATOM 348 SG CYS A 25 -0.192 -1.618 -1.393 1.00 0.00 S ATOM 0 H CYS A 25 -2.594 0.048 -3.828 1.00 0.00 H new ATOM 0 HA CYS A 25 0.256 0.320 -3.098 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.810 -1.806 -3.171 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.225 -2.340 -3.694 1.00 0.00 H new