USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 177 hydrogens (1 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+ -113:sc= 0.133 (180deg=0.000678) USER MOD Single : A 2 LYS NZ :NH3+ -169:sc= 0.00195 (180deg=-0.167) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.0192) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -47:sc= 0.155 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 10.951 2.305 -4.777 1.00 0.00 N ATOM 2 CA CYS A 1 9.941 2.025 -3.717 1.00 0.00 C ATOM 3 C CYS A 1 8.842 3.087 -3.762 1.00 0.00 C ATOM 4 O CYS A 1 8.962 4.089 -4.439 1.00 0.00 O ATOM 5 CB CYS A 1 10.614 2.049 -2.344 1.00 0.00 C ATOM 6 SG CYS A 1 11.036 3.751 -1.890 1.00 0.00 S ATOM 0 H1 CYS A 1 10.918 1.553 -5.495 1.00 0.00 H new ATOM 0 H2 CYS A 1 10.741 3.220 -5.224 1.00 0.00 H new ATOM 0 H3 CYS A 1 11.900 2.337 -4.353 1.00 0.00 H new ATOM 0 HA CYS A 1 9.504 1.041 -3.889 1.00 0.00 H new ATOM 0 HB2 CYS A 1 9.948 1.619 -1.596 1.00 0.00 H new ATOM 0 HB3 CYS A 1 11.514 1.434 -2.360 1.00 0.00 H new ATOM 13 N LYS A 2 7.773 2.878 -3.045 1.00 0.00 N ATOM 14 CA LYS A 2 6.674 3.879 -3.050 1.00 0.00 C ATOM 15 C LYS A 2 6.643 4.627 -1.715 1.00 0.00 C ATOM 16 O LYS A 2 7.268 4.230 -0.753 1.00 0.00 O ATOM 17 CB LYS A 2 5.339 3.168 -3.272 1.00 0.00 C ATOM 18 CG LYS A 2 5.163 2.874 -4.761 1.00 0.00 C ATOM 19 CD LYS A 2 4.690 4.140 -5.479 1.00 0.00 C ATOM 20 CE LYS A 2 5.476 4.312 -6.780 1.00 0.00 C ATOM 21 NZ LYS A 2 6.575 5.294 -6.564 1.00 0.00 N ATOM 0 H LYS A 2 7.614 2.059 -2.458 1.00 0.00 H new ATOM 0 HA LYS A 2 6.844 4.595 -3.854 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.309 2.240 -2.701 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.519 3.790 -2.913 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.105 2.531 -5.189 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.439 2.072 -4.901 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.623 4.073 -5.692 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.833 5.010 -4.838 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.886 3.354 -7.100 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.815 4.657 -7.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.992 5.555 -7.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.195 6.145 -6.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.306 4.869 -5.959 1.00 0.00 H new ATOM 35 N GLY A 3 5.915 5.707 -1.654 1.00 0.00 N ATOM 36 CA GLY A 3 5.831 6.491 -0.388 1.00 0.00 C ATOM 37 C GLY A 3 4.498 6.202 0.307 1.00 0.00 C ATOM 38 O GLY A 3 3.708 5.404 -0.157 1.00 0.00 O ATOM 0 H GLY A 3 5.371 6.083 -2.431 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.660 6.229 0.270 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.918 7.556 -0.602 1.00 0.00 H new ATOM 42 N LYS A 4 4.240 6.837 1.418 1.00 0.00 N ATOM 43 CA LYS A 4 2.965 6.587 2.138 1.00 0.00 C ATOM 44 C LYS A 4 1.774 6.950 1.259 1.00 0.00 C ATOM 45 O LYS A 4 1.863 7.766 0.364 1.00 0.00 O ATOM 46 CB LYS A 4 2.916 7.423 3.411 1.00 0.00 C ATOM 47 CG LYS A 4 2.501 6.529 4.573 1.00 0.00 C ATOM 48 CD LYS A 4 1.403 7.218 5.384 1.00 0.00 C ATOM 49 CE LYS A 4 1.981 8.455 6.071 1.00 0.00 C ATOM 50 NZ LYS A 4 1.011 9.580 5.967 1.00 0.00 N ATOM 0 H LYS A 4 4.860 7.518 1.856 1.00 0.00 H new ATOM 0 HA LYS A 4 2.915 5.527 2.389 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.891 7.868 3.607 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.208 8.244 3.296 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.143 5.571 4.198 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.361 6.321 5.210 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.578 7.503 4.731 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.999 6.531 6.127 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.191 8.238 7.118 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.927 8.733 5.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.404 10.422 6.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.832 9.792 4.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.118 9.313 6.429 1.00 0.00 H new ATOM 64 N GLY A 5 0.657 6.340 1.525 1.00 0.00 N ATOM 65 CA GLY A 5 -0.579 6.617 0.733 1.00 0.00 C ATOM 66 C GLY A 5 -0.270 6.624 -0.769 1.00 0.00 C ATOM 67 O GLY A 5 -1.032 7.141 -1.562 1.00 0.00 O ATOM 0 H GLY A 5 0.542 5.650 2.268 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.333 5.861 0.951 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.998 7.579 1.028 1.00 0.00 H new ATOM 71 N ALA A 6 0.834 6.054 -1.172 1.00 0.00 N ATOM 72 CA ALA A 6 1.186 6.029 -2.621 1.00 0.00 C ATOM 73 C ALA A 6 0.438 4.898 -3.339 1.00 0.00 C ATOM 74 O ALA A 6 0.886 4.408 -4.355 1.00 0.00 O ATOM 75 CB ALA A 6 2.693 5.815 -2.764 1.00 0.00 C ATOM 0 H ALA A 6 1.510 5.602 -0.556 1.00 0.00 H new ATOM 0 HA ALA A 6 0.897 6.978 -3.073 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.959 5.795 -3.821 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.224 6.629 -2.271 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.971 4.868 -2.302 1.00 0.00 H new ATOM 81 N LYS A 7 -0.694 4.488 -2.833 1.00 0.00 N ATOM 82 CA LYS A 7 -1.458 3.402 -3.485 1.00 0.00 C ATOM 83 C LYS A 7 -0.605 2.156 -3.660 1.00 0.00 C ATOM 84 O LYS A 7 0.598 2.213 -3.806 1.00 0.00 O ATOM 85 CB LYS A 7 -1.959 3.877 -4.831 1.00 0.00 C ATOM 86 CG LYS A 7 -3.353 4.425 -4.609 1.00 0.00 C ATOM 87 CD LYS A 7 -3.843 5.136 -5.870 1.00 0.00 C ATOM 88 CE LYS A 7 -3.549 6.632 -5.754 1.00 0.00 C ATOM 89 NZ LYS A 7 -2.398 6.982 -6.632 1.00 0.00 N ATOM 0 H LYS A 7 -1.121 4.867 -1.988 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.303 3.143 -2.847 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.302 4.645 -5.239 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.976 3.057 -5.549 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.034 3.614 -4.351 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.350 5.119 -3.768 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.348 4.724 -6.749 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.913 4.973 -6.001 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.428 7.209 -6.041 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.322 6.890 -4.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.890 7.795 -6.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.753 6.169 -6.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.747 7.226 -7.581 1.00 0.00 H new ATOM 103 N CYS A 8 -1.235 1.023 -3.652 1.00 0.00 N ATOM 104 CA CYS A 8 -0.474 -0.246 -3.826 1.00 0.00 C ATOM 105 C CYS A 8 -1.432 -1.326 -4.356 1.00 0.00 C ATOM 106 O CYS A 8 -2.617 -1.098 -4.501 1.00 0.00 O ATOM 107 CB CYS A 8 0.166 -0.643 -2.466 1.00 0.00 C ATOM 108 SG CYS A 8 -0.345 -2.301 -1.916 1.00 0.00 S ATOM 0 H CYS A 8 -2.242 0.915 -3.533 1.00 0.00 H new ATOM 0 HA CYS A 8 0.333 -0.128 -4.549 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.252 -0.612 -2.556 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.113 0.090 -1.709 1.00 0.00 H new ATOM 113 N SER A 9 -0.933 -2.502 -4.629 1.00 0.00 N ATOM 114 CA SER A 9 -1.824 -3.587 -5.128 1.00 0.00 C ATOM 115 C SER A 9 -2.321 -4.390 -3.931 1.00 0.00 C ATOM 116 O SER A 9 -3.491 -4.700 -3.812 1.00 0.00 O ATOM 117 CB SER A 9 -1.044 -4.497 -6.077 1.00 0.00 C ATOM 118 OG SER A 9 -1.388 -4.183 -7.420 1.00 0.00 O ATOM 0 H SER A 9 0.050 -2.757 -4.528 1.00 0.00 H new ATOM 0 HA SER A 9 -2.670 -3.161 -5.668 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.027 -4.367 -5.924 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.272 -5.542 -5.866 1.00 0.00 H new ATOM 0 HG SER A 9 -0.888 -4.764 -8.030 1.00 0.00 H new ATOM 124 N ARG A 10 -1.439 -4.710 -3.039 1.00 0.00 N ATOM 125 CA ARG A 10 -1.835 -5.476 -1.824 1.00 0.00 C ATOM 126 C ARG A 10 -0.583 -5.971 -1.097 1.00 0.00 C ATOM 127 O ARG A 10 -0.315 -5.590 0.026 1.00 0.00 O ATOM 128 CB ARG A 10 -2.698 -6.670 -2.226 1.00 0.00 C ATOM 129 CG ARG A 10 -4.061 -6.566 -1.537 1.00 0.00 C ATOM 130 CD ARG A 10 -4.949 -7.727 -1.987 1.00 0.00 C ATOM 131 NE ARG A 10 -4.355 -9.013 -1.527 1.00 0.00 N ATOM 132 CZ ARG A 10 -5.072 -10.104 -1.520 1.00 0.00 C ATOM 133 NH1 ARG A 10 -6.316 -10.073 -1.915 1.00 0.00 N ATOM 134 NH2 ARG A 10 -4.545 -11.225 -1.116 1.00 0.00 N ATOM 0 H ARG A 10 -0.448 -4.474 -3.095 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.405 -4.826 -1.160 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.826 -6.693 -3.308 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.205 -7.600 -1.944 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.936 -6.588 -0.454 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.534 -5.615 -1.784 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.953 -7.611 -1.578 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.045 -7.726 -3.073 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.384 -9.041 -1.216 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.729 -9.195 -2.230 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -6.874 -10.927 -1.909 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.574 -11.249 -0.806 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.104 -12.078 -1.110 1.00 0.00 H new ATOM 148 N LEU A 11 0.187 -6.819 -1.722 1.00 0.00 N ATOM 149 CA LEU A 11 1.415 -7.332 -1.056 1.00 0.00 C ATOM 150 C LEU A 11 2.609 -7.216 -2.006 1.00 0.00 C ATOM 151 O LEU A 11 3.559 -7.970 -1.919 1.00 0.00 O ATOM 152 CB LEU A 11 1.212 -8.790 -0.668 1.00 0.00 C ATOM 153 CG LEU A 11 0.674 -8.842 0.758 1.00 0.00 C ATOM 154 CD1 LEU A 11 -0.445 -9.868 0.831 1.00 0.00 C ATOM 155 CD2 LEU A 11 1.797 -9.236 1.719 1.00 0.00 C ATOM 0 H LEU A 11 0.019 -7.177 -2.662 1.00 0.00 H new ATOM 0 HA LEU A 11 1.611 -6.741 -0.161 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.514 -9.271 -1.354 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.153 -9.335 -0.738 1.00 0.00 H new ATOM 0 HG LEU A 11 0.291 -7.861 1.040 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.834 -9.910 1.848 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.245 -9.583 0.148 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.059 -10.848 0.549 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.409 -9.272 2.737 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.184 -10.217 1.443 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.599 -8.500 1.662 1.00 0.00 H new ATOM 167 N MET A 12 2.567 -6.279 -2.915 1.00 0.00 N ATOM 168 CA MET A 12 3.697 -6.117 -3.876 1.00 0.00 C ATOM 169 C MET A 12 4.952 -5.665 -3.128 1.00 0.00 C ATOM 170 O MET A 12 6.037 -5.651 -3.674 1.00 0.00 O ATOM 171 CB MET A 12 3.328 -5.066 -4.925 1.00 0.00 C ATOM 172 CG MET A 12 2.575 -5.734 -6.077 1.00 0.00 C ATOM 173 SD MET A 12 3.764 -6.370 -7.285 1.00 0.00 S ATOM 174 CE MET A 12 2.865 -5.867 -8.772 1.00 0.00 C ATOM 0 H MET A 12 1.799 -5.618 -3.034 1.00 0.00 H new ATOM 0 HA MET A 12 3.891 -7.072 -4.365 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.710 -4.289 -4.475 1.00 0.00 H new ATOM 0 HB3 MET A 12 4.229 -4.579 -5.299 1.00 0.00 H new ATOM 0 HG2 MET A 12 1.955 -6.547 -5.698 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.905 -5.017 -6.552 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.428 -6.165 -9.656 1.00 0.00 H new ATOM 0 HE2 MET A 12 1.887 -6.348 -8.786 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.738 -4.784 -8.771 1.00 0.00 H new ATOM 184 N TYR A 13 4.816 -5.293 -1.884 1.00 0.00 N ATOM 185 CA TYR A 13 6.008 -4.842 -1.109 1.00 0.00 C ATOM 186 C TYR A 13 6.691 -3.690 -1.851 1.00 0.00 C ATOM 187 O TYR A 13 7.845 -3.775 -2.223 1.00 0.00 O ATOM 188 CB TYR A 13 6.988 -6.010 -0.961 1.00 0.00 C ATOM 189 CG TYR A 13 6.456 -7.017 0.038 1.00 0.00 C ATOM 190 CD1 TYR A 13 5.217 -6.813 0.664 1.00 0.00 C ATOM 191 CD2 TYR A 13 7.208 -8.161 0.337 1.00 0.00 C ATOM 192 CE1 TYR A 13 4.734 -7.748 1.582 1.00 0.00 C ATOM 193 CE2 TYR A 13 6.722 -9.097 1.257 1.00 0.00 C ATOM 194 CZ TYR A 13 5.485 -8.891 1.880 1.00 0.00 C ATOM 195 OH TYR A 13 5.005 -9.814 2.786 1.00 0.00 O ATOM 0 H TYR A 13 3.934 -5.282 -1.372 1.00 0.00 H new ATOM 0 HA TYR A 13 5.696 -4.502 -0.121 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.140 -6.491 -1.927 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.959 -5.640 -0.633 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.636 -5.932 0.436 1.00 0.00 H new ATOM 0 HD2 TYR A 13 8.163 -8.320 -0.142 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.780 -7.589 2.063 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.302 -9.979 1.487 1.00 0.00 H new ATOM 0 HH TYR A 13 5.648 -10.548 2.877 1.00 0.00 H new ATOM 205 N ASP A 14 5.987 -2.612 -2.069 1.00 0.00 N ATOM 206 CA ASP A 14 6.595 -1.454 -2.784 1.00 0.00 C ATOM 207 C ASP A 14 6.762 -0.286 -1.810 1.00 0.00 C ATOM 208 O ASP A 14 7.588 0.583 -2.004 1.00 0.00 O ATOM 209 CB ASP A 14 5.680 -1.024 -3.935 1.00 0.00 C ATOM 210 CG ASP A 14 6.325 -1.404 -5.269 1.00 0.00 C ATOM 211 OD1 ASP A 14 6.310 -2.578 -5.599 1.00 0.00 O ATOM 212 OD2 ASP A 14 6.817 -0.513 -5.942 1.00 0.00 O ATOM 0 H ASP A 14 5.017 -2.484 -1.782 1.00 0.00 H new ATOM 0 HA ASP A 14 7.568 -1.744 -3.180 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.707 -1.505 -3.839 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.509 0.052 -3.895 1.00 0.00 H new ATOM 217 N CYS A 15 5.980 -0.259 -0.767 1.00 0.00 N ATOM 218 CA CYS A 15 6.087 0.851 0.219 1.00 0.00 C ATOM 219 C CYS A 15 7.474 0.888 0.807 1.00 0.00 C ATOM 220 O CYS A 15 7.963 -0.056 1.395 1.00 0.00 O ATOM 221 CB CYS A 15 5.068 0.655 1.333 1.00 0.00 C ATOM 222 SG CYS A 15 3.456 0.308 0.596 1.00 0.00 S ATOM 0 H CYS A 15 5.270 -0.960 -0.555 1.00 0.00 H new ATOM 0 HA CYS A 15 5.888 1.794 -0.291 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.371 -0.167 1.981 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.014 1.548 1.956 1.00 0.00 H new ATOM 227 N CYS A 16 8.097 2.000 0.644 1.00 0.00 N ATOM 228 CA CYS A 16 9.458 2.191 1.169 1.00 0.00 C ATOM 229 C CYS A 16 9.466 1.958 2.684 1.00 0.00 C ATOM 230 O CYS A 16 10.494 1.699 3.278 1.00 0.00 O ATOM 231 CB CYS A 16 9.863 3.621 0.858 1.00 0.00 C ATOM 232 SG CYS A 16 11.488 3.620 0.073 1.00 0.00 S ATOM 0 H CYS A 16 7.711 2.808 0.156 1.00 0.00 H new ATOM 0 HA CYS A 16 10.155 1.487 0.714 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.128 4.085 0.200 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.889 4.212 1.774 1.00 0.00 H new ATOM 237 N THR A 17 8.324 2.047 3.313 1.00 0.00 N ATOM 238 CA THR A 17 8.263 1.829 4.788 1.00 0.00 C ATOM 239 C THR A 17 6.856 1.362 5.179 1.00 0.00 C ATOM 240 O THR A 17 5.875 2.023 4.900 1.00 0.00 O ATOM 241 CB THR A 17 8.583 3.140 5.512 1.00 0.00 C ATOM 242 OG1 THR A 17 8.348 2.981 6.904 1.00 0.00 O ATOM 243 CG2 THR A 17 7.692 4.258 4.970 1.00 0.00 C ATOM 0 H THR A 17 7.431 2.261 2.869 1.00 0.00 H new ATOM 0 HA THR A 17 8.991 1.069 5.072 1.00 0.00 H new ATOM 0 HB THR A 17 9.629 3.399 5.345 1.00 0.00 H new ATOM 0 HG1 THR A 17 8.554 3.819 7.368 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.922 5.190 5.487 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.872 4.382 3.902 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.645 4.001 5.134 1.00 0.00 H new ATOM 251 N GLY A 18 6.751 0.231 5.823 1.00 0.00 N ATOM 252 CA GLY A 18 5.405 -0.272 6.233 1.00 0.00 C ATOM 253 C GLY A 18 4.764 -1.038 5.073 1.00 0.00 C ATOM 254 O GLY A 18 5.300 -1.098 3.985 1.00 0.00 O ATOM 0 H GLY A 18 7.536 -0.366 6.083 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.499 -0.922 7.103 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.768 0.563 6.526 1.00 0.00 H new ATOM 258 N SER A 19 3.618 -1.626 5.299 1.00 0.00 N ATOM 259 CA SER A 19 2.942 -2.388 4.211 1.00 0.00 C ATOM 260 C SER A 19 1.787 -1.560 3.646 1.00 0.00 C ATOM 261 O SER A 19 1.643 -0.391 3.946 1.00 0.00 O ATOM 262 CB SER A 19 2.401 -3.703 4.771 1.00 0.00 C ATOM 263 OG SER A 19 3.109 -4.788 4.186 1.00 0.00 O ATOM 0 H SER A 19 3.122 -1.611 6.190 1.00 0.00 H new ATOM 0 HA SER A 19 3.658 -2.598 3.417 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.512 -3.723 5.855 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.336 -3.792 4.558 1.00 0.00 H new ATOM 0 HG SER A 19 2.766 -5.633 4.544 1.00 0.00 H new ATOM 269 N CYS A 20 0.959 -2.155 2.830 1.00 0.00 N ATOM 270 CA CYS A 20 -0.187 -1.400 2.246 1.00 0.00 C ATOM 271 C CYS A 20 -1.270 -1.215 3.310 1.00 0.00 C ATOM 272 O CYS A 20 -1.469 -2.060 4.160 1.00 0.00 O ATOM 273 CB CYS A 20 -0.770 -2.184 1.067 1.00 0.00 C ATOM 274 SG CYS A 20 0.538 -2.571 -0.120 1.00 0.00 S ATOM 0 H CYS A 20 1.027 -3.131 2.543 1.00 0.00 H new ATOM 0 HA CYS A 20 0.161 -0.426 1.902 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.233 -3.104 1.424 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.552 -1.600 0.582 1.00 0.00 H new ATOM 279 N ARG A 21 -1.970 -0.116 3.271 1.00 0.00 N ATOM 280 CA ARG A 21 -3.036 0.121 4.276 1.00 0.00 C ATOM 281 C ARG A 21 -4.286 0.655 3.577 1.00 0.00 C ATOM 282 O ARG A 21 -4.278 1.717 2.989 1.00 0.00 O ATOM 283 CB ARG A 21 -2.542 1.141 5.295 1.00 0.00 C ATOM 284 CG ARG A 21 -3.598 1.343 6.377 1.00 0.00 C ATOM 285 CD ARG A 21 -3.106 0.720 7.683 1.00 0.00 C ATOM 286 NE ARG A 21 -3.347 1.660 8.813 1.00 0.00 N ATOM 287 CZ ARG A 21 -3.282 1.233 10.047 1.00 0.00 C ATOM 288 NH1 ARG A 21 -3.007 -0.020 10.294 1.00 0.00 N ATOM 289 NH2 ARG A 21 -3.492 2.060 11.033 1.00 0.00 N ATOM 0 H ARG A 21 -1.848 0.628 2.584 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.280 -0.813 4.782 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.609 0.798 5.743 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.329 2.089 4.801 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.792 2.406 6.518 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.539 0.884 6.073 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.624 -0.222 7.865 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.043 0.491 7.609 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.563 2.639 8.624 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.842 -0.668 9.523 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.957 -0.351 11.258 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.707 3.039 10.841 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.442 1.728 11.996 1.00 0.00 H new ATOM 303 N SER A 22 -5.358 -0.080 3.638 1.00 0.00 N ATOM 304 CA SER A 22 -6.616 0.373 2.977 1.00 0.00 C ATOM 305 C SER A 22 -6.462 0.278 1.457 1.00 0.00 C ATOM 306 O SER A 22 -7.334 0.675 0.710 1.00 0.00 O ATOM 307 CB SER A 22 -6.898 1.824 3.367 1.00 0.00 C ATOM 308 OG SER A 22 -8.254 2.132 3.069 1.00 0.00 O ATOM 0 H SER A 22 -5.420 -0.978 4.118 1.00 0.00 H new ATOM 0 HA SER A 22 -7.442 -0.262 3.298 1.00 0.00 H new ATOM 0 HB2 SER A 22 -6.704 1.972 4.429 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.232 2.495 2.824 1.00 0.00 H new ATOM 0 HG SER A 22 -8.469 1.821 2.165 1.00 0.00 H new ATOM 314 N GLY A 23 -5.359 -0.242 0.992 1.00 0.00 N ATOM 315 CA GLY A 23 -5.150 -0.356 -0.480 1.00 0.00 C ATOM 316 C GLY A 23 -4.041 0.603 -0.913 1.00 0.00 C ATOM 317 O GLY A 23 -3.678 0.663 -2.072 1.00 0.00 O ATOM 0 H GLY A 23 -4.593 -0.593 1.567 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.883 -1.380 -0.742 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.074 -0.123 -1.009 1.00 0.00 H new ATOM 321 N LYS A 24 -3.498 1.351 0.008 1.00 0.00 N ATOM 322 CA LYS A 24 -2.411 2.302 -0.351 1.00 0.00 C ATOM 323 C LYS A 24 -1.180 1.999 0.496 1.00 0.00 C ATOM 324 O LYS A 24 -1.200 1.144 1.357 1.00 0.00 O ATOM 325 CB LYS A 24 -2.835 3.758 -0.105 1.00 0.00 C ATOM 326 CG LYS A 24 -4.306 3.851 0.311 1.00 0.00 C ATOM 327 CD LYS A 24 -5.182 4.051 -0.926 1.00 0.00 C ATOM 328 CE LYS A 24 -5.965 5.358 -0.787 1.00 0.00 C ATOM 329 NZ LYS A 24 -7.400 5.052 -0.522 1.00 0.00 N ATOM 0 H LYS A 24 -3.761 1.344 0.994 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.190 2.180 -1.411 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.208 4.194 0.672 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.674 4.343 -1.011 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.603 2.943 0.836 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.446 4.680 1.005 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.563 4.078 -1.823 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.869 3.212 -1.038 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.554 5.956 0.026 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.870 5.950 -1.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.933 5.940 -0.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.788 4.498 -1.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.481 4.504 0.358 1.00 0.00 H new ATOM 343 N CYS A 25 -0.108 2.694 0.256 1.00 0.00 N ATOM 344 CA CYS A 25 1.126 2.448 1.049 1.00 0.00 C ATOM 345 C CYS A 25 0.963 3.036 2.451 1.00 0.00 C ATOM 346 O CYS A 25 -0.036 3.660 2.754 1.00 0.00 O ATOM 347 CB CYS A 25 2.319 3.094 0.345 1.00 0.00 C ATOM 348 SG CYS A 25 3.161 1.855 -0.669 1.00 0.00 S ATOM 0 H CYS A 25 -0.031 3.422 -0.454 1.00 0.00 H new ATOM 0 HA CYS A 25 1.298 1.375 1.134 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.983 3.923 -0.278 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.009 3.508 1.080 1.00 0.00 H new HETATM 353 N NH2 A 26 1.911 2.860 3.330 1.00 0.00 N TER 355 NH2 A 26