USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 108 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 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.465 X(o=-0.46,f=-0.82) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0607) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 89 N ALA A 8 -2.191 -3.566 -3.632 1.00 0.38 N ATOM 90 CA ALA A 8 -2.347 -5.003 -3.847 1.00 0.26 C ATOM 91 C ALA A 8 -2.320 -5.787 -2.540 1.00 0.32 C ATOM 92 O ALA A 8 -1.916 -5.266 -1.506 1.00 0.44 O ATOM 93 CB ALA A 8 -1.235 -5.500 -4.742 1.00 0.28 C ATOM 0 HA ALA A 8 -3.319 -5.162 -4.313 1.00 0.26 H new ATOM 0 HB1 ALA A 8 -1.350 -6.572 -4.904 1.00 0.28 H new ATOM 0 HB2 ALA A 8 -1.280 -4.982 -5.700 1.00 0.28 H new ATOM 0 HB3 ALA A 8 -0.273 -5.305 -4.269 1.00 0.28 H new ATOM 99 N THR A 9 -2.722 -7.052 -2.612 1.00 0.43 N ATOM 100 CA THR A 9 -2.716 -7.933 -1.450 1.00 0.60 C ATOM 101 C THR A 9 -1.288 -8.205 -0.981 1.00 0.52 C ATOM 102 O THR A 9 -1.024 -8.299 0.216 1.00 0.95 O ATOM 103 CB THR A 9 -3.413 -9.265 -1.779 1.00 0.85 C ATOM 104 OG1 THR A 9 -4.653 -8.997 -2.447 1.00 1.36 O ATOM 105 CG2 THR A 9 -3.682 -10.073 -0.515 1.00 1.67 C ATOM 0 H THR A 9 -3.058 -7.492 -3.469 1.00 0.43 H new ATOM 0 HA THR A 9 -3.260 -7.433 -0.649 1.00 0.60 H new ATOM 0 HB THR A 9 -2.756 -9.848 -2.424 1.00 0.85 H new ATOM 0 HG1 THR A 9 -5.099 -9.843 -2.660 1.00 1.36 H new ATOM 0 HG21 THR A 9 -4.175 -11.009 -0.779 1.00 1.67 H new ATOM 0 HG22 THR A 9 -2.739 -10.289 -0.014 1.00 1.67 H new ATOM 0 HG23 THR A 9 -4.325 -9.500 0.153 1.00 1.67 H new ATOM 113 N GLY A 10 -0.369 -8.329 -1.936 1.00 0.26 N ATOM 114 CA GLY A 10 1.035 -8.523 -1.608 1.00 0.25 C ATOM 115 C GLY A 10 1.756 -7.203 -1.406 1.00 0.22 C ATOM 116 O GLY A 10 2.977 -7.155 -1.248 1.00 0.34 O ATOM 0 H GLY A 10 -0.572 -8.298 -2.935 1.00 0.26 H new ATOM 0 HA2 GLY A 10 1.117 -9.124 -0.702 1.00 0.25 H new ATOM 0 HA3 GLY A 10 1.520 -9.083 -2.407 1.00 0.25 H new ATOM 120 N TYR A 11 0.985 -6.130 -1.434 1.00 0.14 N ATOM 121 CA TYR A 11 1.501 -4.787 -1.236 1.00 0.14 C ATOM 122 C TYR A 11 0.756 -4.136 -0.086 1.00 0.19 C ATOM 123 O TYR A 11 -0.104 -4.758 0.538 1.00 0.39 O ATOM 124 CB TYR A 11 1.314 -3.944 -2.506 1.00 0.17 C ATOM 125 CG TYR A 11 2.263 -4.274 -3.647 1.00 0.17 C ATOM 126 CD1 TYR A 11 2.248 -5.521 -4.264 1.00 0.33 C ATOM 127 CD2 TYR A 11 3.162 -3.326 -4.119 1.00 0.27 C ATOM 128 CE1 TYR A 11 3.104 -5.810 -5.311 1.00 0.39 C ATOM 129 CE2 TYR A 11 4.015 -3.609 -5.168 1.00 0.31 C ATOM 130 CZ TYR A 11 3.981 -4.850 -5.759 1.00 0.31 C ATOM 131 OH TYR A 11 4.828 -5.133 -6.807 1.00 0.41 O ATOM 0 H TYR A 11 -0.021 -6.166 -1.596 1.00 0.14 H new ATOM 0 HA TYR A 11 2.566 -4.846 -1.010 1.00 0.14 H new ATOM 0 HB2 TYR A 11 0.290 -4.069 -2.858 1.00 0.17 H new ATOM 0 HB3 TYR A 11 1.435 -2.892 -2.246 1.00 0.17 H new ATOM 0 HD1 TYR A 11 1.556 -6.276 -3.920 1.00 0.33 H new ATOM 0 HD2 TYR A 11 3.195 -2.350 -3.657 1.00 0.27 H new ATOM 0 HE1 TYR A 11 3.084 -6.785 -5.775 1.00 0.39 H new ATOM 0 HE2 TYR A 11 4.706 -2.858 -5.523 1.00 0.31 H new ATOM 0 HH TYR A 11 5.382 -4.348 -7.001 1.00 0.41 H new ATOM 141 N GLN A 12 1.102 -2.903 0.213 1.00 0.15 N ATOM 142 CA GLN A 12 0.375 -2.132 1.202 1.00 0.21 C ATOM 143 C GLN A 12 0.668 -0.655 1.023 1.00 0.19 C ATOM 144 O GLN A 12 1.563 -0.291 0.255 1.00 0.23 O ATOM 145 CB GLN A 12 0.734 -2.584 2.617 1.00 0.34 C ATOM 146 CG GLN A 12 2.204 -2.411 2.979 1.00 1.14 C ATOM 147 CD GLN A 12 2.508 -2.839 4.404 1.00 1.18 C ATOM 148 OE1 GLN A 12 1.660 -2.740 5.290 1.00 1.35 O ATOM 149 NE2 GLN A 12 3.718 -3.325 4.635 1.00 1.89 N ATOM 0 H GLN A 12 1.885 -2.410 -0.216 1.00 0.15 H new ATOM 0 HA GLN A 12 -0.692 -2.300 1.058 1.00 0.21 H new ATOM 0 HB2 GLN A 12 0.129 -2.023 3.329 1.00 0.34 H new ATOM 0 HB3 GLN A 12 0.466 -3.635 2.729 1.00 0.34 H new ATOM 0 HG2 GLN A 12 2.815 -2.994 2.290 1.00 1.14 H new ATOM 0 HG3 GLN A 12 2.486 -1.366 2.849 1.00 1.14 H new ATOM 0 HE21 GLN A 12 4.395 -3.392 3.875 1.00 1.89 H new ATOM 0 HE22 GLN A 12 3.973 -3.633 5.573 1.00 1.89 H new ATOM 158 N ARG A 13 -0.076 0.191 1.726 1.00 0.29 N ATOM 159 CA ARG A 13 0.182 1.620 1.680 1.00 0.28 C ATOM 160 C ARG A 13 1.197 1.989 2.738 1.00 0.28 C ATOM 161 O ARG A 13 1.017 1.704 3.922 1.00 0.54 O ATOM 162 CB ARG A 13 -1.089 2.457 1.868 1.00 0.47 C ATOM 163 CG ARG A 13 -2.010 2.445 0.659 1.00 1.48 C ATOM 164 CD ARG A 13 -3.207 3.366 0.844 1.00 1.60 C ATOM 165 NE ARG A 13 -4.229 2.791 1.718 1.00 1.99 N ATOM 166 CZ ARG A 13 -5.422 3.344 1.928 1.00 2.42 C ATOM 167 NH1 ARG A 13 -5.718 4.536 1.415 1.00 2.41 N ATOM 168 NH2 ARG A 13 -6.321 2.712 2.661 1.00 3.36 N ATOM 0 H ARG A 13 -0.853 -0.086 2.327 1.00 0.29 H new ATOM 0 HA ARG A 13 0.572 1.845 0.687 1.00 0.28 H new ATOM 0 HB2 ARG A 13 -1.635 2.083 2.734 1.00 0.47 H new ATOM 0 HB3 ARG A 13 -0.807 3.486 2.089 1.00 0.47 H new ATOM 0 HG2 ARG A 13 -1.451 2.751 -0.225 1.00 1.48 H new ATOM 0 HG3 ARG A 13 -2.359 1.428 0.480 1.00 1.48 H new ATOM 0 HD2 ARG A 13 -2.870 4.315 1.261 1.00 1.60 H new ATOM 0 HD3 ARG A 13 -3.647 3.584 -0.129 1.00 1.60 H new ATOM 0 HE ARG A 13 -4.015 1.915 2.195 1.00 1.99 H new ATOM 0 HH11 ARG A 13 -5.028 5.036 0.854 1.00 2.41 H new ATOM 0 HH12 ARG A 13 -6.635 4.950 1.582 1.00 2.41 H new ATOM 0 HH21 ARG A 13 -6.101 1.802 3.065 1.00 3.36 H new ATOM 0 HH22 ARG A 13 -7.235 3.134 2.823 1.00 3.36 H new ATOM 182 N THR A 14 2.269 2.604 2.292 1.00 0.17 N ATOM 183 CA THR A 14 3.358 2.979 3.162 1.00 0.31 C ATOM 184 C THR A 14 3.035 4.279 3.899 1.00 0.20 C ATOM 185 O THR A 14 1.886 4.735 3.877 1.00 0.18 O ATOM 186 CB THR A 14 4.636 3.129 2.325 1.00 0.50 C ATOM 187 OG1 THR A 14 4.485 4.205 1.387 1.00 0.51 O ATOM 188 CG2 THR A 14 4.917 1.837 1.563 1.00 0.70 C ATOM 0 H THR A 14 2.409 2.858 1.314 1.00 0.17 H new ATOM 0 HA THR A 14 3.508 2.203 3.913 1.00 0.31 H new ATOM 0 HB THR A 14 5.468 3.344 2.996 1.00 0.50 H new ATOM 0 HG1 THR A 14 5.305 4.295 0.858 1.00 0.51 H new ATOM 0 HG21 THR A 14 5.826 1.953 0.972 1.00 0.70 H new ATOM 0 HG22 THR A 14 5.047 1.018 2.271 1.00 0.70 H new ATOM 0 HG23 THR A 14 4.080 1.615 0.901 1.00 0.70 H new ATOM 196 N ALA A 15 4.037 4.873 4.536 1.00 0.32 N ATOM 197 CA ALA A 15 3.859 6.122 5.279 1.00 0.33 C ATOM 198 C ALA A 15 3.648 7.314 4.339 1.00 0.35 C ATOM 199 O ALA A 15 4.177 8.402 4.566 1.00 0.73 O ATOM 200 CB ALA A 15 5.062 6.362 6.169 1.00 0.56 C ATOM 0 H ALA A 15 4.990 4.509 4.555 1.00 0.32 H new ATOM 0 HA ALA A 15 2.964 6.026 5.893 1.00 0.33 H new ATOM 0 HB1 ALA A 15 4.927 7.292 6.721 1.00 0.56 H new ATOM 0 HB2 ALA A 15 5.165 5.535 6.872 1.00 0.56 H new ATOM 0 HB3 ALA A 15 5.960 6.431 5.556 1.00 0.56 H new ATOM 206 N ASP A 16 2.859 7.093 3.300 1.00 0.39 N ATOM 207 CA ASP A 16 2.519 8.120 2.324 1.00 0.54 C ATOM 208 C ASP A 16 1.265 7.712 1.568 1.00 0.52 C ATOM 209 O ASP A 16 0.454 8.553 1.191 1.00 0.85 O ATOM 210 CB ASP A 16 3.674 8.362 1.340 1.00 0.79 C ATOM 211 CG ASP A 16 3.284 9.286 0.198 1.00 1.57 C ATOM 212 OD1 ASP A 16 3.227 10.514 0.407 1.00 2.45 O ATOM 213 OD2 ASP A 16 3.036 8.786 -0.917 1.00 2.08 O ATOM 0 H ASP A 16 2.432 6.187 3.107 1.00 0.39 H new ATOM 0 HA ASP A 16 2.336 9.052 2.859 1.00 0.54 H new ATOM 0 HB2 ASP A 16 4.520 8.791 1.877 1.00 0.79 H new ATOM 0 HB3 ASP A 16 4.006 7.407 0.933 1.00 0.79 H new ATOM 218 N GLY A 17 1.088 6.409 1.389 1.00 0.25 N ATOM 219 CA GLY A 17 -0.040 5.917 0.627 1.00 0.33 C ATOM 220 C GLY A 17 0.396 5.191 -0.626 1.00 0.29 C ATOM 221 O GLY A 17 -0.434 4.689 -1.383 1.00 0.41 O ATOM 0 H GLY A 17 1.706 5.686 1.758 1.00 0.25 H new ATOM 0 HA2 GLY A 17 -0.632 5.245 1.248 1.00 0.33 H new ATOM 0 HA3 GLY A 17 -0.686 6.752 0.356 1.00 0.33 H new ATOM 225 N ARG A 18 1.706 5.125 -0.844 1.00 0.25 N ATOM 226 CA ARG A 18 2.250 4.424 -1.999 1.00 0.29 C ATOM 227 C ARG A 18 2.261 2.926 -1.742 1.00 0.24 C ATOM 228 O ARG A 18 2.138 2.482 -0.600 1.00 0.40 O ATOM 229 CB ARG A 18 3.662 4.910 -2.320 1.00 0.41 C ATOM 230 CG ARG A 18 3.725 6.367 -2.740 1.00 1.25 C ATOM 231 CD ARG A 18 5.096 6.720 -3.284 1.00 1.66 C ATOM 232 NE ARG A 18 5.406 5.955 -4.493 1.00 2.09 N ATOM 233 CZ ARG A 18 6.637 5.752 -4.956 1.00 2.82 C ATOM 234 NH1 ARG A 18 7.686 6.222 -4.295 1.00 3.23 N ATOM 235 NH2 ARG A 18 6.815 5.069 -6.083 1.00 3.63 N ATOM 0 H ARG A 18 2.408 5.548 -0.237 1.00 0.25 H new ATOM 0 HA ARG A 18 1.613 4.636 -2.857 1.00 0.29 H new ATOM 0 HB2 ARG A 18 4.294 4.766 -1.444 1.00 0.41 H new ATOM 0 HB3 ARG A 18 4.077 4.293 -3.117 1.00 0.41 H new ATOM 0 HG2 ARG A 18 2.968 6.563 -3.499 1.00 1.25 H new ATOM 0 HG3 ARG A 18 3.494 7.005 -1.887 1.00 1.25 H new ATOM 0 HD2 ARG A 18 5.137 7.786 -3.506 1.00 1.66 H new ATOM 0 HD3 ARG A 18 5.852 6.523 -2.524 1.00 1.66 H new ATOM 0 HE ARG A 18 4.628 5.551 -5.014 1.00 2.09 H new ATOM 0 HH11 ARG A 18 7.551 6.742 -3.428 1.00 3.23 H new ATOM 0 HH12 ARG A 18 8.628 6.064 -4.654 1.00 3.23 H new ATOM 0 HH21 ARG A 18 6.009 4.702 -6.590 1.00 3.63 H new ATOM 0 HH22 ARG A 18 7.757 4.912 -6.441 1.00 3.63 H new ATOM 249 N CYS A 19 2.423 2.160 -2.806 1.00 0.15 N ATOM 250 CA CYS A 19 2.301 0.716 -2.735 1.00 0.19 C ATOM 251 C CYS A 19 3.663 0.039 -2.784 1.00 0.21 C ATOM 252 O CYS A 19 4.343 0.057 -3.807 1.00 0.37 O ATOM 253 CB CYS A 19 1.433 0.222 -3.891 1.00 0.27 C ATOM 254 SG CYS A 19 -0.228 0.969 -3.927 1.00 0.32 S ATOM 0 H CYS A 19 2.641 2.518 -3.736 1.00 0.15 H new ATOM 0 HA CYS A 19 1.835 0.458 -1.784 1.00 0.19 H new ATOM 0 HB2 CYS A 19 1.939 0.437 -4.832 1.00 0.27 H new ATOM 0 HB3 CYS A 19 1.334 -0.861 -3.823 1.00 0.27 H new ATOM 0 HG CYS A 19 -0.894 0.497 -4.938 1.00 0.32 H new ATOM 259 N LYS A 20 4.057 -0.548 -1.664 1.00 0.17 N ATOM 260 CA LYS A 20 5.283 -1.332 -1.597 1.00 0.23 C ATOM 261 C LYS A 20 4.968 -2.750 -1.153 1.00 0.15 C ATOM 262 O LYS A 20 4.026 -2.969 -0.384 1.00 0.14 O ATOM 263 CB LYS A 20 6.306 -0.687 -0.650 1.00 0.38 C ATOM 264 CG LYS A 20 6.873 0.629 -1.165 1.00 0.90 C ATOM 265 CD LYS A 20 7.980 1.155 -0.265 1.00 1.14 C ATOM 266 CE LYS A 20 9.189 0.224 -0.253 1.00 1.79 C ATOM 267 NZ LYS A 20 9.892 0.190 -1.566 1.00 2.61 N ATOM 0 H LYS A 20 3.543 -0.496 -0.784 1.00 0.17 H new ATOM 0 HA LYS A 20 5.725 -1.360 -2.593 1.00 0.23 H new ATOM 0 HB2 LYS A 20 5.834 -0.515 0.317 1.00 0.38 H new ATOM 0 HB3 LYS A 20 7.126 -1.386 -0.485 1.00 0.38 H new ATOM 0 HG2 LYS A 20 7.260 0.488 -2.174 1.00 0.90 H new ATOM 0 HG3 LYS A 20 6.075 1.368 -1.230 1.00 0.90 H new ATOM 0 HD2 LYS A 20 8.286 2.144 -0.605 1.00 1.14 H new ATOM 0 HD3 LYS A 20 7.600 1.270 0.750 1.00 1.14 H new ATOM 0 HE2 LYS A 20 9.885 0.547 0.521 1.00 1.79 H new ATOM 0 HE3 LYS A 20 8.866 -0.783 0.009 1.00 1.79 H new ATOM 0 HZ1 LYS A 20 10.787 -0.331 -1.467 1.00 2.61 H new ATOM 0 HZ2 LYS A 20 9.291 -0.284 -2.270 1.00 2.61 H new ATOM 0 HZ3 LYS A 20 10.090 1.162 -1.879 1.00 2.61 H new ATOM 281 N PRO A 21 5.732 -3.731 -1.659 1.00 0.17 N ATOM 282 CA PRO A 21 5.533 -5.143 -1.331 1.00 0.19 C ATOM 283 C PRO A 21 5.767 -5.423 0.148 1.00 0.27 C ATOM 284 O PRO A 21 6.589 -4.772 0.789 1.00 0.42 O ATOM 285 CB PRO A 21 6.580 -5.880 -2.179 1.00 0.33 C ATOM 286 CG PRO A 21 7.008 -4.905 -3.213 1.00 0.41 C ATOM 287 CD PRO A 21 6.848 -3.543 -2.597 1.00 0.29 C ATOM 0 HA PRO A 21 4.510 -5.460 -1.536 1.00 0.19 H new ATOM 0 HB2 PRO A 21 7.424 -6.201 -1.569 1.00 0.33 H new ATOM 0 HB3 PRO A 21 6.157 -6.775 -2.635 1.00 0.33 H new ATOM 0 HG2 PRO A 21 8.043 -5.080 -3.508 1.00 0.41 H new ATOM 0 HG3 PRO A 21 6.400 -4.999 -4.113 1.00 0.41 H new ATOM 0 HD2 PRO A 21 7.755 -3.223 -2.085 1.00 0.29 H new ATOM 0 HD3 PRO A 21 6.621 -2.785 -3.347 1.00 0.29 H new ATOM 295 N THR A 22 5.041 -6.394 0.675 1.00 0.37 N ATOM 296 CA THR A 22 5.175 -6.777 2.071 1.00 0.53 C ATOM 297 C THR A 22 6.214 -7.880 2.231 1.00 0.70 C ATOM 298 O THR A 22 6.559 -8.270 3.346 1.00 1.32 O ATOM 299 CB THR A 22 3.820 -7.253 2.628 1.00 0.67 C ATOM 300 OG1 THR A 22 3.337 -8.360 1.856 1.00 0.84 O ATOM 301 CG2 THR A 22 2.807 -6.117 2.582 1.00 0.81 C ATOM 0 H THR A 22 4.349 -6.934 0.155 1.00 0.37 H new ATOM 0 HA THR A 22 5.505 -5.903 2.632 1.00 0.53 H new ATOM 0 HB THR A 22 3.956 -7.567 3.663 1.00 0.67 H new ATOM 0 HG1 THR A 22 2.476 -8.659 2.216 1.00 0.84 H new ATOM 0 HG21 THR A 22 1.853 -6.464 2.978 1.00 0.81 H new ATOM 0 HG22 THR A 22 3.168 -5.283 3.184 1.00 0.81 H new ATOM 0 HG23 THR A 22 2.674 -5.789 1.551 1.00 0.81 H new