USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=6 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+ -122:sc= 0.994 (180deg=0.337) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -72:sc= 1.13 USER MOD Single : A 19 SER OG : rot 180:sc= 0.15 USER MOD Single : A 22 SER OG : rot 180:sc= -2.13! USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -1.831 -8.812 4.746 1.00 0.00 N ATOM 2 CA CYS A 1 -1.454 -7.705 3.819 1.00 0.00 C ATOM 3 C CYS A 1 -2.277 -7.785 2.547 1.00 0.00 C ATOM 4 O CYS A 1 -3.202 -8.562 2.423 1.00 0.00 O ATOM 5 CB CYS A 1 0.015 -7.798 3.414 1.00 0.00 C ATOM 6 SG CYS A 1 0.644 -9.483 3.638 1.00 0.00 S ATOM 0 H1 CYS A 1 -2.150 -8.413 5.652 1.00 0.00 H new ATOM 0 H2 CYS A 1 -2.600 -9.371 4.324 1.00 0.00 H new ATOM 0 H3 CYS A 1 -1.006 -9.424 4.909 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.637 -6.769 4.347 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.128 -7.499 2.372 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.605 -7.103 4.011 1.00 0.00 H new ATOM 13 N LYS A 2 -1.912 -6.989 1.590 1.00 0.00 N ATOM 14 CA LYS A 2 -2.617 -6.995 0.292 1.00 0.00 C ATOM 15 C LYS A 2 -1.568 -6.960 -0.810 1.00 0.00 C ATOM 16 O LYS A 2 -0.416 -7.285 -0.601 1.00 0.00 O ATOM 17 CB LYS A 2 -3.523 -5.764 0.188 1.00 0.00 C ATOM 18 CG LYS A 2 -4.340 -5.619 1.473 1.00 0.00 C ATOM 19 CD LYS A 2 -5.825 -5.489 1.124 1.00 0.00 C ATOM 20 CE LYS A 2 -6.371 -4.180 1.697 1.00 0.00 C ATOM 21 NZ LYS A 2 -7.586 -3.772 0.936 1.00 0.00 N ATOM 0 H LYS A 2 -1.141 -6.324 1.656 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.235 -7.888 0.199 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.921 -4.870 0.025 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.189 -5.861 -0.669 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.181 -6.484 2.117 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.009 -4.743 2.030 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -5.958 -5.508 0.042 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.380 -6.335 1.529 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.615 -4.306 2.752 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -5.612 -3.400 1.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.957 -2.882 1.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.339 -3.635 -0.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -8.311 -4.514 1.016 1.00 0.00 H new ATOM 35 N GLY A 3 -1.956 -6.566 -1.973 1.00 0.00 N ATOM 36 CA GLY A 3 -0.998 -6.496 -3.098 1.00 0.00 C ATOM 37 C GLY A 3 -1.327 -5.282 -3.962 1.00 0.00 C ATOM 38 O GLY A 3 -1.564 -4.198 -3.474 1.00 0.00 O ATOM 0 H GLY A 3 -2.910 -6.284 -2.201 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.021 -6.422 -2.719 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -1.051 -7.407 -3.694 1.00 0.00 H new ATOM 42 N LYS A 4 -1.344 -5.461 -5.243 1.00 0.00 N ATOM 43 CA LYS A 4 -1.646 -4.327 -6.147 1.00 0.00 C ATOM 44 C LYS A 4 -3.147 -4.056 -6.158 1.00 0.00 C ATOM 45 O LYS A 4 -3.955 -4.963 -6.174 1.00 0.00 O ATOM 46 CB LYS A 4 -1.171 -4.661 -7.562 1.00 0.00 C ATOM 47 CG LYS A 4 0.084 -3.848 -7.883 1.00 0.00 C ATOM 48 CD LYS A 4 0.701 -4.350 -9.189 1.00 0.00 C ATOM 49 CE LYS A 4 1.949 -5.179 -8.878 1.00 0.00 C ATOM 50 NZ LYS A 4 1.977 -6.383 -9.755 1.00 0.00 N ATOM 0 H LYS A 4 -1.161 -6.350 -5.709 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.127 -3.437 -5.791 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.958 -5.727 -7.644 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.957 -4.437 -8.283 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.168 -2.791 -7.971 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.805 -3.937 -7.070 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.022 -4.954 -9.737 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.962 -3.507 -9.828 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.846 -4.580 -9.036 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.947 -5.479 -7.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.825 -6.947 -9.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.128 -6.958 -9.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.998 -6.086 -10.752 1.00 0.00 H new ATOM 64 N GLY A 5 -3.523 -2.809 -6.147 1.00 0.00 N ATOM 65 CA GLY A 5 -4.971 -2.471 -6.154 1.00 0.00 C ATOM 66 C GLY A 5 -5.481 -2.399 -4.716 1.00 0.00 C ATOM 67 O GLY A 5 -6.623 -2.064 -4.470 1.00 0.00 O ATOM 0 H GLY A 5 -2.890 -2.009 -6.133 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.131 -1.517 -6.657 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.529 -3.223 -6.712 1.00 0.00 H new ATOM 71 N ALA A 6 -4.645 -2.704 -3.759 1.00 0.00 N ATOM 72 CA ALA A 6 -5.099 -2.642 -2.344 1.00 0.00 C ATOM 73 C ALA A 6 -4.827 -1.248 -1.786 1.00 0.00 C ATOM 74 O ALA A 6 -3.756 -0.698 -1.956 1.00 0.00 O ATOM 75 CB ALA A 6 -4.343 -3.678 -1.511 1.00 0.00 C ATOM 0 H ALA A 6 -3.676 -2.991 -3.896 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.167 -2.854 -2.299 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -4.680 -3.628 -0.475 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.536 -4.675 -1.908 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.274 -3.471 -1.555 1.00 0.00 H new ATOM 81 N LYS A 7 -5.784 -0.672 -1.118 1.00 0.00 N ATOM 82 CA LYS A 7 -5.576 0.684 -0.546 1.00 0.00 C ATOM 83 C LYS A 7 -4.608 0.582 0.631 1.00 0.00 C ATOM 84 O LYS A 7 -4.714 -0.304 1.455 1.00 0.00 O ATOM 85 CB LYS A 7 -6.914 1.250 -0.064 1.00 0.00 C ATOM 86 CG LYS A 7 -7.982 1.018 -1.135 1.00 0.00 C ATOM 87 CD LYS A 7 -8.797 2.298 -1.329 1.00 0.00 C ATOM 88 CE LYS A 7 -9.538 2.237 -2.666 1.00 0.00 C ATOM 89 NZ LYS A 7 -10.795 3.031 -2.573 1.00 0.00 N ATOM 0 H LYS A 7 -6.702 -1.082 -0.943 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.163 1.346 -1.307 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.209 0.770 0.869 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.817 2.316 0.143 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.513 0.727 -2.075 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -8.637 0.199 -0.839 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.509 2.415 -0.512 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -8.139 3.167 -1.306 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.906 2.629 -3.463 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -9.767 1.202 -2.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -11.299 2.990 -3.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -11.399 2.638 -1.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -10.565 4.020 -2.349 1.00 0.00 H new ATOM 103 N CYS A 8 -3.655 1.469 0.715 1.00 0.00 N ATOM 104 CA CYS A 8 -2.681 1.396 1.840 1.00 0.00 C ATOM 105 C CYS A 8 -2.189 2.795 2.208 1.00 0.00 C ATOM 106 O CYS A 8 -2.594 3.785 1.632 1.00 0.00 O ATOM 107 CB CYS A 8 -1.484 0.545 1.416 1.00 0.00 C ATOM 108 SG CYS A 8 -0.736 1.259 -0.066 1.00 0.00 S ATOM 0 H CYS A 8 -3.509 2.236 0.058 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.174 0.951 2.704 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.751 0.501 2.222 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.803 -0.479 1.219 1.00 0.00 H new ATOM 113 N SER A 9 -1.306 2.875 3.166 1.00 0.00 N ATOM 114 CA SER A 9 -0.763 4.196 3.586 1.00 0.00 C ATOM 115 C SER A 9 0.766 4.147 3.523 1.00 0.00 C ATOM 116 O SER A 9 1.389 3.270 4.087 1.00 0.00 O ATOM 117 CB SER A 9 -1.212 4.497 5.016 1.00 0.00 C ATOM 118 OG SER A 9 -1.166 5.901 5.238 1.00 0.00 O ATOM 0 H SER A 9 -0.935 2.075 3.679 1.00 0.00 H new ATOM 0 HA SER A 9 -1.132 4.979 2.923 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.224 4.125 5.178 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.566 3.983 5.728 1.00 0.00 H new ATOM 0 HG SER A 9 -1.455 6.097 6.154 1.00 0.00 H new ATOM 124 N ARG A 10 1.374 5.075 2.832 1.00 0.00 N ATOM 125 CA ARG A 10 2.864 5.080 2.722 1.00 0.00 C ATOM 126 C ARG A 10 3.492 4.728 4.073 1.00 0.00 C ATOM 127 O ARG A 10 4.456 3.992 4.147 1.00 0.00 O ATOM 128 CB ARG A 10 3.338 6.468 2.287 1.00 0.00 C ATOM 129 CG ARG A 10 2.561 6.905 1.044 1.00 0.00 C ATOM 130 CD ARG A 10 1.617 8.054 1.408 1.00 0.00 C ATOM 131 NE ARG A 10 2.351 9.348 1.317 1.00 0.00 N ATOM 132 CZ ARG A 10 2.621 9.864 0.149 1.00 0.00 C ATOM 133 NH1 ARG A 10 1.679 9.979 -0.747 1.00 0.00 N ATOM 134 NH2 ARG A 10 3.833 10.262 -0.124 1.00 0.00 N ATOM 0 H ARG A 10 0.902 5.832 2.337 1.00 0.00 H new ATOM 0 HA ARG A 10 3.169 4.339 1.983 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.187 7.185 3.094 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.407 6.449 2.073 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.252 7.222 0.263 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.992 6.066 0.644 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.760 8.062 0.735 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.229 7.914 2.417 1.00 0.00 H new ATOM 0 HE ARG A 10 2.642 9.830 2.167 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.732 9.666 -0.534 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.890 10.382 -1.660 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.570 10.170 0.575 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.044 10.665 -1.037 1.00 0.00 H new ATOM 148 N LEU A 11 2.959 5.249 5.144 1.00 0.00 N ATOM 149 CA LEU A 11 3.535 4.943 6.484 1.00 0.00 C ATOM 150 C LEU A 11 3.045 3.569 6.953 1.00 0.00 C ATOM 151 O LEU A 11 3.807 2.772 7.465 1.00 0.00 O ATOM 152 CB LEU A 11 3.094 6.012 7.484 1.00 0.00 C ATOM 153 CG LEU A 11 3.990 7.243 7.340 1.00 0.00 C ATOM 154 CD1 LEU A 11 3.317 8.447 8.002 1.00 0.00 C ATOM 155 CD2 LEU A 11 5.337 6.977 8.015 1.00 0.00 C ATOM 0 H LEU A 11 2.151 5.872 5.149 1.00 0.00 H new ATOM 0 HA LEU A 11 4.623 4.934 6.417 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.053 6.284 7.307 1.00 0.00 H new ATOM 0 HB3 LEU A 11 3.154 5.622 8.500 1.00 0.00 H new ATOM 0 HG LEU A 11 4.149 7.453 6.282 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.957 9.324 7.899 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.358 8.638 7.520 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.156 8.238 9.060 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.975 7.855 7.912 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.179 6.766 9.072 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.818 6.121 7.542 1.00 0.00 H new ATOM 167 N MET A 12 1.783 3.286 6.786 1.00 0.00 N ATOM 168 CA MET A 12 1.249 1.965 7.226 1.00 0.00 C ATOM 169 C MET A 12 0.957 1.092 6.004 1.00 0.00 C ATOM 170 O MET A 12 -0.080 0.468 5.910 1.00 0.00 O ATOM 171 CB MET A 12 -0.044 2.176 8.017 1.00 0.00 C ATOM 172 CG MET A 12 0.026 1.395 9.330 1.00 0.00 C ATOM 173 SD MET A 12 0.349 2.538 10.696 1.00 0.00 S ATOM 174 CE MET A 12 -1.268 2.400 11.496 1.00 0.00 C ATOM 0 H MET A 12 1.097 3.912 6.364 1.00 0.00 H new ATOM 0 HA MET A 12 1.989 1.470 7.856 1.00 0.00 H new ATOM 0 HB2 MET A 12 -0.189 3.237 8.220 1.00 0.00 H new ATOM 0 HB3 MET A 12 -0.900 1.844 7.430 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.911 0.864 9.500 1.00 0.00 H new ATOM 0 HG3 MET A 12 0.814 0.643 9.277 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.292 3.036 12.381 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.046 2.716 10.801 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.442 1.365 11.789 1.00 0.00 H new ATOM 184 N TYR A 13 1.864 1.038 5.066 1.00 0.00 N ATOM 185 CA TYR A 13 1.631 0.201 3.856 1.00 0.00 C ATOM 186 C TYR A 13 1.113 -1.175 4.282 1.00 0.00 C ATOM 187 O TYR A 13 1.787 -1.915 4.971 1.00 0.00 O ATOM 188 CB TYR A 13 2.943 0.035 3.087 1.00 0.00 C ATOM 189 CG TYR A 13 3.920 -0.760 3.921 1.00 0.00 C ATOM 190 CD1 TYR A 13 4.620 -0.136 4.960 1.00 0.00 C ATOM 191 CD2 TYR A 13 4.126 -2.119 3.656 1.00 0.00 C ATOM 192 CE1 TYR A 13 5.526 -0.870 5.734 1.00 0.00 C ATOM 193 CE2 TYR A 13 5.032 -2.854 4.430 1.00 0.00 C ATOM 194 CZ TYR A 13 5.732 -2.229 5.469 1.00 0.00 C ATOM 195 OH TYR A 13 6.625 -2.954 6.231 1.00 0.00 O ATOM 0 H TYR A 13 2.754 1.536 5.086 1.00 0.00 H new ATOM 0 HA TYR A 13 0.895 0.686 3.215 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.760 -0.473 2.140 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.363 1.012 2.849 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.461 0.912 5.165 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.586 -2.601 2.854 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.066 -0.388 6.536 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.191 -3.903 4.226 1.00 0.00 H new ATOM 0 HH TYR A 13 6.647 -3.881 5.915 1.00 0.00 H new ATOM 205 N ASP A 14 -0.079 -1.526 3.879 1.00 0.00 N ATOM 206 CA ASP A 14 -0.635 -2.854 4.263 1.00 0.00 C ATOM 207 C ASP A 14 -0.246 -3.893 3.210 1.00 0.00 C ATOM 208 O ASP A 14 -0.666 -5.033 3.266 1.00 0.00 O ATOM 209 CB ASP A 14 -2.160 -2.769 4.352 1.00 0.00 C ATOM 210 CG ASP A 14 -2.681 -3.904 5.234 1.00 0.00 C ATOM 211 OD1 ASP A 14 -1.868 -4.564 5.858 1.00 0.00 O ATOM 212 OD2 ASP A 14 -3.886 -4.097 5.267 1.00 0.00 O ATOM 0 H ASP A 14 -0.691 -0.950 3.301 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.232 -3.146 5.233 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.458 -1.806 4.766 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.598 -2.837 3.356 1.00 0.00 H new ATOM 217 N CYS A 15 0.556 -3.515 2.252 1.00 0.00 N ATOM 218 CA CYS A 15 0.970 -4.490 1.207 1.00 0.00 C ATOM 219 C CYS A 15 2.235 -5.207 1.667 1.00 0.00 C ATOM 220 O CYS A 15 3.193 -4.592 2.091 1.00 0.00 O ATOM 221 CB CYS A 15 1.239 -3.768 -0.110 1.00 0.00 C ATOM 222 SG CYS A 15 -0.263 -3.800 -1.121 1.00 0.00 S ATOM 0 H CYS A 15 0.941 -2.576 2.149 1.00 0.00 H new ATOM 0 HA CYS A 15 0.170 -5.214 1.052 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.542 -2.738 0.081 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.060 -4.249 -0.641 1.00 0.00 H new ATOM 227 N CYS A 16 2.244 -6.508 1.593 1.00 0.00 N ATOM 228 CA CYS A 16 3.443 -7.267 2.033 1.00 0.00 C ATOM 229 C CYS A 16 4.602 -6.991 1.077 1.00 0.00 C ATOM 230 O CYS A 16 5.703 -6.686 1.491 1.00 0.00 O ATOM 231 CB CYS A 16 3.131 -8.758 2.046 1.00 0.00 C ATOM 232 SG CYS A 16 2.650 -9.257 3.720 1.00 0.00 S ATOM 0 H CYS A 16 1.472 -7.077 1.247 1.00 0.00 H new ATOM 0 HA CYS A 16 3.722 -6.951 3.038 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.327 -8.979 1.344 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.003 -9.326 1.722 1.00 0.00 H new ATOM 237 N THR A 17 4.364 -7.092 -0.201 1.00 0.00 N ATOM 238 CA THR A 17 5.453 -6.833 -1.185 1.00 0.00 C ATOM 239 C THR A 17 4.914 -5.974 -2.329 1.00 0.00 C ATOM 240 O THR A 17 4.890 -6.388 -3.471 1.00 0.00 O ATOM 241 CB THR A 17 5.966 -8.163 -1.741 1.00 0.00 C ATOM 242 OG1 THR A 17 6.734 -7.919 -2.910 1.00 0.00 O ATOM 243 CG2 THR A 17 4.781 -9.067 -2.086 1.00 0.00 C ATOM 0 H THR A 17 3.463 -7.343 -0.607 1.00 0.00 H new ATOM 0 HA THR A 17 6.270 -6.307 -0.692 1.00 0.00 H new ATOM 0 HB THR A 17 6.587 -8.655 -0.992 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.139 -7.661 -3.644 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.149 -10.014 -2.482 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.192 -9.253 -1.188 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.157 -8.579 -2.834 1.00 0.00 H new ATOM 251 N GLY A 18 4.482 -4.779 -2.032 1.00 0.00 N ATOM 252 CA GLY A 18 3.945 -3.893 -3.104 1.00 0.00 C ATOM 253 C GLY A 18 4.368 -2.448 -2.833 1.00 0.00 C ATOM 254 O GLY A 18 5.352 -2.192 -2.168 1.00 0.00 O ATOM 0 H GLY A 18 4.478 -4.378 -1.094 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.317 -4.215 -4.077 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.858 -3.964 -3.139 1.00 0.00 H new ATOM 258 N SER A 19 3.631 -1.500 -3.344 1.00 0.00 N ATOM 259 CA SER A 19 3.994 -0.072 -3.116 1.00 0.00 C ATOM 260 C SER A 19 2.881 0.630 -2.347 1.00 0.00 C ATOM 261 O SER A 19 2.080 0.008 -1.678 1.00 0.00 O ATOM 262 CB SER A 19 4.201 0.626 -4.459 1.00 0.00 C ATOM 263 OG SER A 19 5.062 1.743 -4.278 1.00 0.00 O ATOM 0 H SER A 19 2.795 -1.652 -3.908 1.00 0.00 H new ATOM 0 HA SER A 19 4.916 -0.028 -2.536 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.633 -0.068 -5.180 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.243 0.952 -4.864 1.00 0.00 H new ATOM 0 HG SER A 19 5.199 2.193 -5.138 1.00 0.00 H new ATOM 269 N CYS A 20 2.833 1.924 -2.437 1.00 0.00 N ATOM 270 CA CYS A 20 1.783 2.685 -1.713 1.00 0.00 C ATOM 271 C CYS A 20 1.890 4.151 -2.111 1.00 0.00 C ATOM 272 O CYS A 20 2.633 4.913 -1.526 1.00 0.00 O ATOM 273 CB CYS A 20 1.994 2.543 -0.209 1.00 0.00 C ATOM 274 SG CYS A 20 0.412 2.763 0.641 1.00 0.00 S ATOM 0 H CYS A 20 3.480 2.492 -2.984 1.00 0.00 H new ATOM 0 HA CYS A 20 0.796 2.300 -1.969 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.410 1.562 0.020 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.714 3.284 0.140 1.00 0.00 H new ATOM 279 N ARG A 21 1.165 4.548 -3.114 1.00 0.00 N ATOM 280 CA ARG A 21 1.235 5.958 -3.567 1.00 0.00 C ATOM 281 C ARG A 21 -0.164 6.414 -3.967 1.00 0.00 C ATOM 282 O ARG A 21 -0.825 5.786 -4.770 1.00 0.00 O ATOM 283 CB ARG A 21 2.187 6.041 -4.762 1.00 0.00 C ATOM 284 CG ARG A 21 2.087 7.424 -5.409 1.00 0.00 C ATOM 285 CD ARG A 21 2.880 7.435 -6.717 1.00 0.00 C ATOM 286 NE ARG A 21 1.938 7.540 -7.867 1.00 0.00 N ATOM 287 CZ ARG A 21 2.031 8.543 -8.697 1.00 0.00 C ATOM 288 NH1 ARG A 21 2.103 9.763 -8.242 1.00 0.00 N ATOM 289 NH2 ARG A 21 2.054 8.324 -9.984 1.00 0.00 N ATOM 0 H ARG A 21 0.525 3.954 -3.641 1.00 0.00 H new ATOM 0 HA ARG A 21 1.605 6.603 -2.770 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.211 5.855 -4.437 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.939 5.270 -5.491 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.043 7.672 -5.602 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.475 8.184 -4.730 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.576 8.273 -6.726 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.475 6.526 -6.802 1.00 0.00 H new ATOM 0 HE ARG A 21 1.221 6.828 -8.005 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.087 9.934 -7.237 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.176 10.546 -8.892 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.999 7.370 -10.340 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.127 9.107 -10.633 1.00 0.00 H new ATOM 303 N SER A 22 -0.631 7.485 -3.392 1.00 0.00 N ATOM 304 CA SER A 22 -2.001 7.967 -3.713 1.00 0.00 C ATOM 305 C SER A 22 -3.016 7.098 -2.965 1.00 0.00 C ATOM 306 O SER A 22 -4.210 7.209 -3.160 1.00 0.00 O ATOM 307 CB SER A 22 -2.246 7.865 -5.219 1.00 0.00 C ATOM 308 OG SER A 22 -1.034 8.131 -5.910 1.00 0.00 O ATOM 0 H SER A 22 -0.121 8.049 -2.712 1.00 0.00 H new ATOM 0 HA SER A 22 -2.108 9.008 -3.408 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.612 6.870 -5.473 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.015 8.575 -5.523 1.00 0.00 H new ATOM 0 HG SER A 22 -1.187 8.065 -6.876 1.00 0.00 H new ATOM 314 N GLY A 23 -2.543 6.231 -2.104 1.00 0.00 N ATOM 315 CA GLY A 23 -3.470 5.354 -1.335 1.00 0.00 C ATOM 316 C GLY A 23 -3.677 4.035 -2.080 1.00 0.00 C ATOM 317 O GLY A 23 -4.570 3.275 -1.766 1.00 0.00 O ATOM 0 H GLY A 23 -1.552 6.095 -1.902 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.063 5.161 -0.343 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.427 5.856 -1.194 1.00 0.00 H new ATOM 321 N LYS A 24 -2.868 3.752 -3.068 1.00 0.00 N ATOM 322 CA LYS A 24 -3.040 2.483 -3.824 1.00 0.00 C ATOM 323 C LYS A 24 -1.709 1.732 -3.879 1.00 0.00 C ATOM 324 O LYS A 24 -0.662 2.318 -4.057 1.00 0.00 O ATOM 325 CB LYS A 24 -3.502 2.791 -5.252 1.00 0.00 C ATOM 326 CG LYS A 24 -4.155 4.177 -5.311 1.00 0.00 C ATOM 327 CD LYS A 24 -4.478 4.526 -6.764 1.00 0.00 C ATOM 328 CE LYS A 24 -3.178 4.696 -7.551 1.00 0.00 C ATOM 329 NZ LYS A 24 -3.437 5.517 -8.768 1.00 0.00 N ATOM 0 H LYS A 24 -2.099 4.345 -3.381 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.787 1.868 -3.322 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.652 2.752 -5.933 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -4.211 2.033 -5.584 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.066 4.188 -4.712 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.485 4.925 -4.886 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.086 3.739 -7.211 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.064 5.444 -6.807 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.424 5.177 -6.928 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.782 3.721 -7.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.553 5.633 -9.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.143 5.040 -9.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.796 6.452 -8.486 1.00 0.00 H new ATOM 343 N CYS A 25 -1.740 0.437 -3.732 1.00 0.00 N ATOM 344 CA CYS A 25 -0.474 -0.347 -3.781 1.00 0.00 C ATOM 345 C CYS A 25 0.073 -0.349 -5.209 1.00 0.00 C ATOM 346 O CYS A 25 -0.306 -1.169 -6.021 1.00 0.00 O ATOM 347 CB CYS A 25 -0.742 -1.779 -3.333 1.00 0.00 C ATOM 348 SG CYS A 25 -0.663 -1.862 -1.524 1.00 0.00 S ATOM 0 H CYS A 25 -2.586 -0.112 -3.580 1.00 0.00 H new ATOM 0 HA CYS A 25 0.259 0.108 -3.115 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.722 -2.104 -3.681 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.007 -2.454 -3.772 1.00 0.00 H new