USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 179 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+ -131:sc= 1.14 (180deg=0.271) USER MOD Single : A 2 LYS NZ :NH3+ -127:sc= 0.0873 (180deg=-0.952) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -145:sc= 0 (180deg=-0.0209) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 106:sc= 0.243 USER MOD Single : A 19 SER OG : rot -87:sc= 0.0348 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 1.089 0.079 -9.535 1.00 0.00 N ATOM 2 CA CYS A 1 1.301 -0.005 -8.104 1.00 0.00 C ATOM 3 C CYS A 1 1.913 1.293 -7.598 1.00 0.00 C ATOM 4 O CYS A 1 2.216 2.165 -8.412 1.00 0.00 O ATOM 5 CB CYS A 1 2.213 -1.189 -7.795 1.00 0.00 C ATOM 6 SG CYS A 1 3.488 -1.483 -9.046 1.00 0.00 S ATOM 0 H1 CYS A 1 0.120 -0.223 -9.761 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.228 1.061 -9.849 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.767 -0.540 -10.023 1.00 0.00 H new ATOM 0 HA CYS A 1 0.347 -0.156 -7.598 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.695 -1.021 -6.832 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.604 -2.087 -7.694 1.00 0.00 H new ATOM 13 N LYS A 2 2.083 1.399 -6.288 1.00 0.00 N ATOM 14 CA LYS A 2 2.659 2.597 -5.701 1.00 0.00 C ATOM 15 C LYS A 2 3.930 2.226 -4.935 1.00 0.00 C ATOM 16 O LYS A 2 4.131 1.063 -4.588 1.00 0.00 O ATOM 17 CB LYS A 2 1.620 3.330 -4.851 1.00 0.00 C ATOM 18 CG LYS A 2 1.527 4.805 -5.249 1.00 0.00 C ATOM 19 CD LYS A 2 0.858 4.963 -6.616 1.00 0.00 C ATOM 20 CE LYS A 2 -0.660 4.814 -6.504 1.00 0.00 C ATOM 21 NZ LYS A 2 -1.076 3.446 -6.889 1.00 0.00 N ATOM 0 H LYS A 2 1.832 0.674 -5.616 1.00 0.00 H new ATOM 0 HA LYS A 2 2.952 3.300 -6.481 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.646 2.855 -4.971 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.886 3.250 -3.797 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.960 5.353 -4.497 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.525 5.242 -5.276 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.101 5.940 -7.033 1.00 0.00 H new ATOM 0 HD3 LYS A 2 1.250 4.216 -7.305 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.978 5.023 -5.482 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -1.152 5.544 -7.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -1.814 3.500 -7.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -0.257 2.926 -7.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.450 2.949 -6.055 1.00 0.00 H new ATOM 35 N GLY A 3 4.754 3.235 -4.694 1.00 0.00 N ATOM 36 CA GLY A 3 5.999 3.028 -3.974 1.00 0.00 C ATOM 37 C GLY A 3 5.747 2.884 -2.472 1.00 0.00 C ATOM 38 O GLY A 3 4.985 3.655 -1.890 1.00 0.00 O ATOM 0 H GLY A 3 4.584 4.198 -4.984 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.496 2.134 -4.350 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.671 3.867 -4.155 1.00 0.00 H new ATOM 42 N LYS A 4 6.402 1.892 -1.886 1.00 0.00 N ATOM 43 CA LYS A 4 6.259 1.637 -0.463 1.00 0.00 C ATOM 44 C LYS A 4 6.210 2.969 0.287 1.00 0.00 C ATOM 45 O LYS A 4 7.079 3.822 0.103 1.00 0.00 O ATOM 46 CB LYS A 4 7.361 0.696 0.027 1.00 0.00 C ATOM 47 CG LYS A 4 8.747 1.279 -0.258 1.00 0.00 C ATOM 48 CD LYS A 4 9.518 1.516 1.042 1.00 0.00 C ATOM 49 CE LYS A 4 10.428 2.741 0.924 1.00 0.00 C ATOM 50 NZ LYS A 4 10.798 3.243 2.266 1.00 0.00 N ATOM 0 H LYS A 4 7.034 1.255 -2.372 1.00 0.00 H new ATOM 0 HA LYS A 4 5.320 1.122 -0.261 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.248 0.524 1.097 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.262 -0.272 -0.464 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.307 0.598 -0.899 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.646 2.218 -0.802 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.817 1.657 1.864 1.00 0.00 H new ATOM 0 HD3 LYS A 4 10.116 0.636 1.280 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.327 2.481 0.366 1.00 0.00 H new ATOM 0 HE3 LYS A 4 9.921 3.526 0.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 11.415 4.074 2.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.938 3.510 2.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 11.301 2.498 2.789 1.00 0.00 H new ATOM 64 N GLY A 5 5.186 3.109 1.115 1.00 0.00 N ATOM 65 CA GLY A 5 5.013 4.324 1.893 1.00 0.00 C ATOM 66 C GLY A 5 4.064 5.296 1.189 1.00 0.00 C ATOM 67 O GLY A 5 3.960 6.459 1.577 1.00 0.00 O ATOM 0 H GLY A 5 4.467 2.401 1.264 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.619 4.076 2.879 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.980 4.802 2.047 1.00 0.00 H new ATOM 71 N ALA A 6 3.397 4.784 0.165 1.00 0.00 N ATOM 72 CA ALA A 6 2.460 5.592 -0.598 1.00 0.00 C ATOM 73 C ALA A 6 1.036 5.304 -0.118 1.00 0.00 C ATOM 74 O ALA A 6 0.701 4.161 0.190 1.00 0.00 O ATOM 75 CB ALA A 6 2.641 5.311 -2.090 1.00 0.00 C ATOM 0 H ALA A 6 3.487 3.819 -0.154 1.00 0.00 H new ATOM 0 HA ALA A 6 2.652 6.653 -0.441 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.938 5.917 -2.662 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.660 5.560 -2.386 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.454 4.255 -2.287 1.00 0.00 H new ATOM 81 N LYS A 7 0.237 6.360 -0.070 1.00 0.00 N ATOM 82 CA LYS A 7 -1.143 6.234 0.367 1.00 0.00 C ATOM 83 C LYS A 7 -1.839 5.150 -0.460 1.00 0.00 C ATOM 84 O LYS A 7 -1.863 5.221 -1.687 1.00 0.00 O ATOM 85 CB LYS A 7 -1.847 7.591 0.316 1.00 0.00 C ATOM 86 CG LYS A 7 -2.059 8.046 -1.129 1.00 0.00 C ATOM 87 CD LYS A 7 -2.135 9.571 -1.218 1.00 0.00 C ATOM 88 CE LYS A 7 -0.739 10.186 -1.328 1.00 0.00 C ATOM 89 NZ LYS A 7 -0.514 10.722 -2.689 1.00 0.00 N ATOM 0 H LYS A 7 0.519 7.306 -0.326 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.185 5.917 1.409 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.809 7.525 0.825 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.254 8.333 0.851 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.242 7.682 -1.752 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.978 7.609 -1.521 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.732 9.859 -2.084 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.641 9.965 -0.337 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.628 10.984 -0.594 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.015 9.434 -1.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.438 11.136 -2.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.600 9.953 -3.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.223 11.455 -2.895 1.00 0.00 H new ATOM 103 N CYS A 8 -2.386 4.172 0.247 1.00 0.00 N ATOM 104 CA CYS A 8 -3.079 3.075 -0.406 1.00 0.00 C ATOM 105 C CYS A 8 -4.368 2.792 0.369 1.00 0.00 C ATOM 106 O CYS A 8 -4.540 3.267 1.490 1.00 0.00 O ATOM 107 CB CYS A 8 -2.195 1.831 -0.515 1.00 0.00 C ATOM 108 SG CYS A 8 -1.192 1.470 0.971 1.00 0.00 S ATOM 0 H CYS A 8 -2.363 4.117 1.265 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.325 3.356 -1.430 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.829 0.970 -0.726 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.526 1.951 -1.367 1.00 0.00 H new ATOM 113 N SER A 9 -5.242 2.019 -0.260 1.00 0.00 N ATOM 114 CA SER A 9 -6.510 1.668 0.356 1.00 0.00 C ATOM 115 C SER A 9 -6.320 0.480 1.302 1.00 0.00 C ATOM 116 O SER A 9 -5.199 0.020 1.509 1.00 0.00 O ATOM 117 CB SER A 9 -7.564 1.340 -0.703 1.00 0.00 C ATOM 118 OG SER A 9 -8.302 2.494 -1.098 1.00 0.00 O ATOM 0 H SER A 9 -5.096 1.626 -1.190 1.00 0.00 H new ATOM 0 HA SER A 9 -6.863 2.527 0.927 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.078 0.905 -1.576 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.249 0.588 -0.312 1.00 0.00 H new ATOM 0 HG SER A 9 -8.963 2.243 -1.776 1.00 0.00 H new ATOM 124 N ARG A 10 -7.434 0.018 1.851 1.00 0.00 N ATOM 125 CA ARG A 10 -7.405 -1.107 2.770 1.00 0.00 C ATOM 126 C ARG A 10 -6.381 -2.144 2.306 1.00 0.00 C ATOM 127 O ARG A 10 -5.788 -2.846 3.125 1.00 0.00 O ATOM 128 CB ARG A 10 -8.781 -1.769 2.874 1.00 0.00 C ATOM 129 CG ARG A 10 -9.183 -1.966 4.337 1.00 0.00 C ATOM 130 CD ARG A 10 -9.043 -3.433 4.751 1.00 0.00 C ATOM 131 NE ARG A 10 -9.535 -3.618 6.135 1.00 0.00 N ATOM 132 CZ ARG A 10 -9.949 -4.790 6.634 1.00 0.00 C ATOM 133 NH1 ARG A 10 -9.933 -5.888 5.867 1.00 0.00 N ATOM 134 NH2 ARG A 10 -10.380 -4.863 7.901 1.00 0.00 N ATOM 0 H ARG A 10 -8.363 0.403 1.677 1.00 0.00 H new ATOM 0 HA ARG A 10 -7.123 -0.727 3.752 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -9.524 -1.153 2.368 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.765 -2.732 2.364 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -8.558 -1.343 4.977 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.213 -1.640 4.482 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -9.607 -4.068 4.068 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -7.999 -3.741 4.683 1.00 0.00 H new ATOM 0 HE ARG A 10 -9.560 -2.802 6.747 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.605 -5.832 4.903 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -10.248 -6.780 6.247 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -10.393 -4.026 8.484 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -10.695 -5.755 8.282 1.00 0.00 H new ATOM 148 N LEU A 11 -6.204 -2.209 0.994 1.00 0.00 N ATOM 149 CA LEU A 11 -5.262 -3.150 0.412 1.00 0.00 C ATOM 150 C LEU A 11 -5.332 -3.056 -1.114 1.00 0.00 C ATOM 151 O LEU A 11 -4.704 -2.185 -1.715 1.00 0.00 O ATOM 152 CB LEU A 11 -5.508 -4.559 0.953 1.00 0.00 C ATOM 153 CG LEU A 11 -4.656 -4.975 2.155 1.00 0.00 C ATOM 154 CD1 LEU A 11 -5.537 -5.424 3.322 1.00 0.00 C ATOM 155 CD2 LEU A 11 -3.638 -6.046 1.760 1.00 0.00 C ATOM 0 H LEU A 11 -6.697 -1.625 0.318 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.242 -2.897 0.702 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.559 -4.641 1.232 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.335 -5.272 0.146 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.093 -4.105 2.493 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.907 -5.714 4.163 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.188 -4.603 3.623 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.144 -6.275 3.013 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.046 -6.324 2.632 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.162 -6.924 1.382 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.980 -5.654 0.984 1.00 0.00 H new ATOM 167 N MET A 12 -6.101 -3.964 -1.696 1.00 0.00 N ATOM 168 CA MET A 12 -6.261 -3.995 -3.140 1.00 0.00 C ATOM 169 C MET A 12 -4.911 -4.175 -3.838 1.00 0.00 C ATOM 170 O MET A 12 -4.797 -3.959 -5.043 1.00 0.00 O ATOM 171 CB MET A 12 -6.907 -2.690 -3.610 1.00 0.00 C ATOM 172 CG MET A 12 -8.125 -2.342 -2.751 1.00 0.00 C ATOM 173 SD MET A 12 -9.055 -1.025 -3.516 1.00 0.00 S ATOM 174 CE MET A 12 -10.032 -1.967 -4.674 1.00 0.00 C ATOM 0 H MET A 12 -6.620 -4.684 -1.194 1.00 0.00 H new ATOM 0 HA MET A 12 -6.898 -4.841 -3.398 1.00 0.00 H new ATOM 0 HB2 MET A 12 -6.179 -1.881 -3.560 1.00 0.00 H new ATOM 0 HB3 MET A 12 -7.208 -2.784 -4.653 1.00 0.00 H new ATOM 0 HG2 MET A 12 -8.757 -3.221 -2.629 1.00 0.00 H new ATOM 0 HG3 MET A 12 -7.803 -2.040 -1.754 1.00 0.00 H new ATOM 0 HE1 MET A 12 -10.173 -1.388 -5.587 1.00 0.00 H new ATOM 0 HE2 MET A 12 -9.518 -2.898 -4.911 1.00 0.00 H new ATOM 0 HE3 MET A 12 -11.003 -2.191 -4.233 1.00 0.00 H new ATOM 184 N TYR A 13 -3.921 -4.570 -3.049 1.00 0.00 N ATOM 185 CA TYR A 13 -2.584 -4.783 -3.576 1.00 0.00 C ATOM 186 C TYR A 13 -2.269 -3.784 -4.691 1.00 0.00 C ATOM 187 O TYR A 13 -2.366 -4.115 -5.872 1.00 0.00 O ATOM 188 CB TYR A 13 -2.580 -6.198 -4.158 1.00 0.00 C ATOM 189 CG TYR A 13 -2.991 -7.282 -3.161 1.00 0.00 C ATOM 190 CD1 TYR A 13 -4.327 -7.537 -2.929 1.00 0.00 C ATOM 191 CD2 TYR A 13 -2.025 -8.008 -2.494 1.00 0.00 C ATOM 192 CE1 TYR A 13 -4.714 -8.558 -1.991 1.00 0.00 C ATOM 193 CE2 TYR A 13 -2.412 -9.029 -1.555 1.00 0.00 C ATOM 194 CZ TYR A 13 -3.738 -9.254 -1.350 1.00 0.00 C ATOM 195 OH TYR A 13 -4.102 -10.218 -0.464 1.00 0.00 O ATOM 0 H TYR A 13 -4.019 -4.748 -2.049 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.837 -4.652 -2.793 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.256 -6.230 -5.013 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.581 -6.423 -4.532 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.083 -6.970 -3.452 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.979 -7.810 -2.676 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.756 -8.766 -1.801 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.666 -9.603 -1.025 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.300 -10.632 -0.084 1.00 0.00 H new ATOM 205 N ASP A 14 -1.899 -2.581 -4.277 1.00 0.00 N ATOM 206 CA ASP A 14 -1.569 -1.531 -5.226 1.00 0.00 C ATOM 207 C ASP A 14 -0.150 -1.028 -4.950 1.00 0.00 C ATOM 208 O ASP A 14 0.219 0.063 -5.382 1.00 0.00 O ATOM 209 CB ASP A 14 -2.525 -0.346 -5.091 1.00 0.00 C ATOM 210 CG ASP A 14 -2.128 0.689 -4.036 1.00 0.00 C ATOM 211 OD1 ASP A 14 -1.701 0.253 -2.946 1.00 0.00 O ATOM 212 OD2 ASP A 14 -2.260 1.893 -4.344 1.00 0.00 O ATOM 0 H ASP A 14 -1.820 -2.310 -3.297 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.650 -1.947 -6.230 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.600 0.153 -6.057 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.518 -0.725 -4.850 1.00 0.00 H new ATOM 217 N CYS A 15 0.606 -1.847 -4.234 1.00 0.00 N ATOM 218 CA CYS A 15 1.975 -1.499 -3.896 1.00 0.00 C ATOM 219 C CYS A 15 2.909 -2.237 -4.857 1.00 0.00 C ATOM 220 O CYS A 15 2.603 -3.342 -5.300 1.00 0.00 O ATOM 221 CB CYS A 15 2.295 -1.814 -2.433 1.00 0.00 C ATOM 222 SG CYS A 15 0.979 -1.360 -1.245 1.00 0.00 S ATOM 0 H CYS A 15 0.296 -2.751 -3.878 1.00 0.00 H new ATOM 0 HA CYS A 15 2.117 -0.424 -4.006 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.495 -2.881 -2.341 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.211 -1.293 -2.156 1.00 0.00 H new ATOM 227 N CYS A 16 4.031 -1.595 -5.149 1.00 0.00 N ATOM 228 CA CYS A 16 5.012 -2.178 -6.049 1.00 0.00 C ATOM 229 C CYS A 16 5.930 -3.091 -5.234 1.00 0.00 C ATOM 230 O CYS A 16 6.588 -3.971 -5.787 1.00 0.00 O ATOM 231 CB CYS A 16 5.800 -1.102 -6.800 1.00 0.00 C ATOM 232 SG CYS A 16 5.078 -0.603 -8.405 1.00 0.00 S ATOM 0 H CYS A 16 4.282 -0.678 -4.779 1.00 0.00 H new ATOM 0 HA CYS A 16 4.503 -2.765 -6.814 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.881 -0.220 -6.164 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.813 -1.466 -6.971 1.00 0.00 H new ATOM 237 N THR A 17 5.945 -2.850 -3.931 1.00 0.00 N ATOM 238 CA THR A 17 6.770 -3.641 -3.034 1.00 0.00 C ATOM 239 C THR A 17 5.979 -4.833 -2.491 1.00 0.00 C ATOM 240 O THR A 17 6.313 -5.983 -2.771 1.00 0.00 O ATOM 241 CB THR A 17 7.299 -2.714 -1.937 1.00 0.00 C ATOM 242 OG1 THR A 17 6.125 -2.277 -1.256 1.00 0.00 O ATOM 243 CG2 THR A 17 7.903 -1.425 -2.501 1.00 0.00 C ATOM 0 H THR A 17 5.399 -2.119 -3.475 1.00 0.00 H new ATOM 0 HA THR A 17 7.624 -4.070 -3.559 1.00 0.00 H new ATOM 0 HB THR A 17 8.050 -3.240 -1.348 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.066 -2.724 -0.386 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.263 -0.803 -1.682 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.734 -1.671 -3.162 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.142 -0.882 -3.062 1.00 0.00 H new ATOM 251 N GLY A 18 4.945 -4.517 -1.725 1.00 0.00 N ATOM 252 CA GLY A 18 4.104 -5.547 -1.141 1.00 0.00 C ATOM 253 C GLY A 18 2.639 -5.107 -1.110 1.00 0.00 C ATOM 254 O GLY A 18 1.994 -5.010 -2.154 1.00 0.00 O ATOM 0 H GLY A 18 4.671 -3.562 -1.495 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.199 -6.468 -1.716 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.443 -5.767 -0.129 1.00 0.00 H new ATOM 258 N SER A 19 2.156 -4.852 0.096 1.00 0.00 N ATOM 259 CA SER A 19 0.778 -4.425 0.277 1.00 0.00 C ATOM 260 C SER A 19 0.730 -3.168 1.149 1.00 0.00 C ATOM 261 O SER A 19 1.770 -2.651 1.556 1.00 0.00 O ATOM 262 CB SER A 19 -0.066 -5.537 0.900 1.00 0.00 C ATOM 263 OG SER A 19 -0.184 -6.666 0.039 1.00 0.00 O ATOM 0 H SER A 19 2.694 -4.933 0.959 1.00 0.00 H new ATOM 0 HA SER A 19 0.359 -4.195 -0.703 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.383 -5.847 1.844 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.059 -5.152 1.130 1.00 0.00 H new ATOM 0 HG SER A 19 -0.942 -6.536 -0.569 1.00 0.00 H new ATOM 269 N CYS A 20 -0.486 -2.715 1.411 1.00 0.00 N ATOM 270 CA CYS A 20 -0.683 -1.529 2.227 1.00 0.00 C ATOM 271 C CYS A 20 -0.184 -1.833 3.641 1.00 0.00 C ATOM 272 O CYS A 20 -0.249 -2.974 4.096 1.00 0.00 O ATOM 273 CB CYS A 20 -2.144 -1.076 2.223 1.00 0.00 C ATOM 274 SG CYS A 20 -2.388 0.728 2.413 1.00 0.00 S ATOM 0 H CYS A 20 -1.346 -3.148 1.073 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.113 -0.698 1.811 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.606 -1.395 1.289 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.670 -1.587 3.029 1.00 0.00 H new ATOM 279 N ARG A 21 0.303 -0.789 4.298 1.00 0.00 N ATOM 280 CA ARG A 21 0.813 -0.929 5.652 1.00 0.00 C ATOM 281 C ARG A 21 0.548 0.347 6.454 1.00 0.00 C ATOM 282 O ARG A 21 1.367 1.263 6.458 1.00 0.00 O ATOM 283 CB ARG A 21 2.315 -1.217 5.647 1.00 0.00 C ATOM 284 CG ARG A 21 2.625 -2.502 4.877 1.00 0.00 C ATOM 285 CD ARG A 21 4.060 -2.965 5.138 1.00 0.00 C ATOM 286 NE ARG A 21 4.089 -3.906 6.280 1.00 0.00 N ATOM 287 CZ ARG A 21 3.553 -5.134 6.256 1.00 0.00 C ATOM 288 NH1 ARG A 21 2.945 -5.577 5.147 1.00 0.00 N ATOM 289 NH2 ARG A 21 3.627 -5.919 7.339 1.00 0.00 N ATOM 0 H ARG A 21 0.355 0.156 3.918 1.00 0.00 H new ATOM 0 HA ARG A 21 0.295 -1.768 6.116 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.848 -0.380 5.195 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.675 -1.307 6.672 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.927 -3.285 5.173 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.482 -2.334 3.810 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.462 -3.448 4.248 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.696 -2.105 5.349 1.00 0.00 H new ATOM 0 HE ARG A 21 4.546 -3.601 7.139 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.890 -4.980 4.322 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.537 -6.512 5.128 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.091 -5.582 8.182 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.219 -6.854 7.320 1.00 0.00 H new ATOM 303 N SER A 22 -0.602 0.364 7.114 1.00 0.00 N ATOM 304 CA SER A 22 -0.985 1.513 7.917 1.00 0.00 C ATOM 305 C SER A 22 -1.405 2.670 7.009 1.00 0.00 C ATOM 306 O SER A 22 -1.254 3.836 7.371 1.00 0.00 O ATOM 307 CB SER A 22 0.157 1.948 8.837 1.00 0.00 C ATOM 308 OG SER A 22 -0.229 1.940 10.208 1.00 0.00 O ATOM 0 H SER A 22 -1.280 -0.398 7.109 1.00 0.00 H new ATOM 0 HA SER A 22 -1.830 1.226 8.543 1.00 0.00 H new ATOM 0 HB2 SER A 22 1.009 1.283 8.696 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.485 2.949 8.559 1.00 0.00 H new ATOM 0 HG SER A 22 0.528 2.222 10.763 1.00 0.00 H new ATOM 314 N GLY A 23 -1.927 2.308 5.845 1.00 0.00 N ATOM 315 CA GLY A 23 -2.371 3.302 4.882 1.00 0.00 C ATOM 316 C GLY A 23 -1.251 3.651 3.900 1.00 0.00 C ATOM 317 O GLY A 23 -1.471 4.388 2.940 1.00 0.00 O ATOM 0 H GLY A 23 -2.052 1.340 5.548 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.235 2.924 4.335 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.694 4.202 5.405 1.00 0.00 H new ATOM 321 N LYS A 24 -0.075 3.106 4.174 1.00 0.00 N ATOM 322 CA LYS A 24 1.079 3.350 3.325 1.00 0.00 C ATOM 323 C LYS A 24 1.594 2.019 2.776 1.00 0.00 C ATOM 324 O LYS A 24 1.800 1.069 3.531 1.00 0.00 O ATOM 325 CB LYS A 24 2.138 4.155 4.081 1.00 0.00 C ATOM 326 CG LYS A 24 1.495 5.042 5.149 1.00 0.00 C ATOM 327 CD LYS A 24 2.475 6.108 5.642 1.00 0.00 C ATOM 328 CE LYS A 24 1.741 7.235 6.370 1.00 0.00 C ATOM 329 NZ LYS A 24 2.597 7.808 7.433 1.00 0.00 N ATOM 0 H LYS A 24 0.104 2.496 4.972 1.00 0.00 H new ATOM 0 HA LYS A 24 0.799 3.961 2.467 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.851 3.476 4.549 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.699 4.773 3.380 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.606 5.522 4.740 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.168 4.428 5.988 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.205 5.653 6.311 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.028 6.517 4.797 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.462 8.014 5.660 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.817 6.854 6.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.084 8.572 7.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.842 7.066 8.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.467 8.189 7.010 1.00 0.00 H new ATOM 343 N CYS A 25 1.788 1.991 1.466 1.00 0.00 N ATOM 344 CA CYS A 25 2.276 0.791 0.807 1.00 0.00 C ATOM 345 C CYS A 25 3.503 0.290 1.569 1.00 0.00 C ATOM 346 O CYS A 25 4.271 1.055 2.149 1.00 0.00 O ATOM 347 CB CYS A 25 2.585 1.043 -0.670 1.00 0.00 C ATOM 348 SG CYS A 25 1.177 0.768 -1.807 1.00 0.00 S ATOM 0 H CYS A 25 1.616 2.780 0.843 1.00 0.00 H new ATOM 0 HA CYS A 25 1.502 0.024 0.823 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.931 2.070 -0.784 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.408 0.395 -0.970 1.00 0.00 H new ATOM 353 N GLY A 26 3.674 -1.035 1.556 1.00 0.00 N ATOM 354 CA GLY A 26 4.790 -1.665 2.232 1.00 0.00 C ATOM 355 C GLY A 26 4.840 -3.150 1.897 1.00 0.00 C ATOM 356 O GLY A 26 3.854 -3.861 2.075 1.00 0.00 O ATOM 357 OXT GLY A 26 5.850 -3.662 1.448 1.00 0.00 O ATOM 0 H GLY A 26 3.048 -1.685 1.081 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.722 -1.186 1.933 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.694 -1.531 3.309 1.00 0.00 H new TER 361 GLY A 26