USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 121 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 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 170:sc= -0.753 USER MOD Single : A 20 LYS NZ :NH3+ 169:sc= 0.79 (180deg=0.564) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 76 N CYS A 7 -2.053 -0.657 0.597 1.00 0.79 N ATOM 77 CA CYS A 7 -1.775 -0.425 -0.813 1.00 0.57 C ATOM 78 C CYS A 7 -2.312 -1.587 -1.651 1.00 0.39 C ATOM 79 O CYS A 7 -3.466 -1.571 -2.078 1.00 0.42 O ATOM 80 CB CYS A 7 -0.268 -0.241 -1.028 1.00 0.53 C ATOM 81 SG CYS A 7 0.231 0.080 -2.752 1.00 0.84 S ATOM 0 HA CYS A 7 -2.278 0.487 -1.133 1.00 0.57 H new ATOM 0 HB2 CYS A 7 0.074 0.587 -0.407 1.00 0.53 H new ATOM 0 HB3 CYS A 7 0.246 -1.136 -0.678 1.00 0.53 H new ATOM 86 N LEU A 8 -1.479 -2.597 -1.877 1.00 0.39 N ATOM 87 CA LEU A 8 -1.903 -3.794 -2.587 1.00 0.33 C ATOM 88 C LEU A 8 -2.404 -4.837 -1.599 1.00 0.26 C ATOM 89 O LEU A 8 -2.586 -4.538 -0.420 1.00 0.31 O ATOM 90 CB LEU A 8 -0.759 -4.360 -3.432 1.00 0.51 C ATOM 91 CG LEU A 8 -0.238 -3.412 -4.511 1.00 0.80 C ATOM 92 CD1 LEU A 8 0.910 -4.052 -5.274 1.00 1.33 C ATOM 93 CD2 LEU A 8 -1.363 -3.007 -5.461 1.00 1.36 C ATOM 0 H LEU A 8 -0.504 -2.609 -1.577 1.00 0.39 H new ATOM 0 HA LEU A 8 -2.718 -3.527 -3.259 1.00 0.33 H new ATOM 0 HB2 LEU A 8 0.066 -4.627 -2.771 1.00 0.51 H new ATOM 0 HB3 LEU A 8 -1.097 -5.281 -3.908 1.00 0.51 H new ATOM 0 HG LEU A 8 0.136 -2.511 -4.026 1.00 0.80 H new ATOM 0 HD11 LEU A 8 1.268 -3.362 -6.038 1.00 1.33 H new ATOM 0 HD12 LEU A 8 1.722 -4.282 -4.584 1.00 1.33 H new ATOM 0 HD13 LEU A 8 0.565 -4.971 -5.748 1.00 1.33 H new ATOM 0 HD21 LEU A 8 -0.971 -2.332 -6.222 1.00 1.36 H new ATOM 0 HD22 LEU A 8 -1.772 -3.896 -5.941 1.00 1.36 H new ATOM 0 HD23 LEU A 8 -2.150 -2.503 -4.899 1.00 1.36 H new ATOM 105 N THR A 9 -2.577 -6.061 -2.087 1.00 0.32 N ATOM 106 CA THR A 9 -3.165 -7.154 -1.311 1.00 0.43 C ATOM 107 C THR A 9 -2.524 -7.309 0.078 1.00 0.57 C ATOM 108 O THR A 9 -3.230 -7.405 1.084 1.00 1.35 O ATOM 109 CB THR A 9 -3.066 -8.480 -2.105 1.00 0.52 C ATOM 110 OG1 THR A 9 -3.577 -9.581 -1.336 1.00 0.68 O ATOM 111 CG2 THR A 9 -1.625 -8.757 -2.528 1.00 0.65 C ATOM 0 H THR A 9 -2.313 -6.327 -3.036 1.00 0.32 H new ATOM 0 HA THR A 9 -4.213 -6.904 -1.145 1.00 0.43 H new ATOM 0 HB THR A 9 -3.676 -8.374 -3.002 1.00 0.52 H new ATOM 0 HG1 THR A 9 -3.505 -10.407 -1.859 1.00 0.68 H new ATOM 0 HG21 THR A 9 -1.583 -9.694 -3.084 1.00 0.65 H new ATOM 0 HG22 THR A 9 -1.269 -7.944 -3.160 1.00 0.65 H new ATOM 0 HG23 THR A 9 -0.994 -8.832 -1.642 1.00 0.65 H new ATOM 119 N GLY A 10 -1.199 -7.326 0.133 1.00 0.36 N ATOM 120 CA GLY A 10 -0.512 -7.448 1.401 1.00 0.30 C ATOM 121 C GLY A 10 0.496 -6.340 1.586 1.00 0.20 C ATOM 122 O GLY A 10 1.595 -6.555 2.096 1.00 0.29 O ATOM 0 H GLY A 10 -0.588 -7.257 -0.681 1.00 0.36 H new ATOM 0 HA2 GLY A 10 -1.237 -7.422 2.214 1.00 0.30 H new ATOM 0 HA3 GLY A 10 -0.009 -8.413 1.453 1.00 0.30 H new ATOM 126 N PHE A 11 0.122 -5.143 1.159 1.00 0.18 N ATOM 127 CA PHE A 11 1.023 -4.010 1.215 1.00 0.15 C ATOM 128 C PHE A 11 0.531 -2.967 2.200 1.00 0.21 C ATOM 129 O PHE A 11 -0.578 -2.444 2.076 1.00 0.35 O ATOM 130 CB PHE A 11 1.174 -3.376 -0.165 1.00 0.20 C ATOM 131 CG PHE A 11 2.063 -4.138 -1.102 1.00 0.24 C ATOM 132 CD1 PHE A 11 1.747 -5.428 -1.489 1.00 0.29 C ATOM 133 CD2 PHE A 11 3.207 -3.553 -1.607 1.00 0.33 C ATOM 134 CE1 PHE A 11 2.557 -6.122 -2.364 1.00 0.38 C ATOM 135 CE2 PHE A 11 4.026 -4.240 -2.481 1.00 0.42 C ATOM 136 CZ PHE A 11 3.700 -5.526 -2.861 1.00 0.42 C ATOM 0 H PHE A 11 -0.798 -4.935 0.771 1.00 0.18 H new ATOM 0 HA PHE A 11 1.993 -4.377 1.551 1.00 0.15 H new ATOM 0 HB2 PHE A 11 0.187 -3.280 -0.617 1.00 0.20 H new ATOM 0 HB3 PHE A 11 1.570 -2.367 -0.047 1.00 0.20 H new ATOM 0 HD1 PHE A 11 0.855 -5.898 -1.101 1.00 0.29 H new ATOM 0 HD2 PHE A 11 3.465 -2.546 -1.315 1.00 0.33 H new ATOM 0 HE1 PHE A 11 2.298 -7.128 -2.660 1.00 0.38 H new ATOM 0 HE2 PHE A 11 4.920 -3.772 -2.866 1.00 0.42 H new ATOM 0 HZ PHE A 11 4.337 -6.066 -3.546 1.00 0.42 H new ATOM 146 N MET A 12 1.379 -2.658 3.162 1.00 0.22 N ATOM 147 CA MET A 12 1.119 -1.601 4.119 1.00 0.32 C ATOM 148 C MET A 12 1.426 -0.263 3.469 1.00 0.28 C ATOM 149 O MET A 12 2.592 0.108 3.308 1.00 0.28 O ATOM 150 CB MET A 12 1.984 -1.801 5.367 1.00 0.46 C ATOM 151 CG MET A 12 1.865 -0.687 6.395 1.00 1.00 C ATOM 152 SD MET A 12 3.000 -0.912 7.780 1.00 1.85 S ATOM 153 CE MET A 12 2.668 0.559 8.749 1.00 2.55 C ATOM 0 H MET A 12 2.270 -3.134 3.302 1.00 0.22 H new ATOM 0 HA MET A 12 0.072 -1.624 4.421 1.00 0.32 H new ATOM 0 HB2 MET A 12 1.709 -2.745 5.838 1.00 0.46 H new ATOM 0 HB3 MET A 12 3.027 -1.888 5.062 1.00 0.46 H new ATOM 0 HG2 MET A 12 2.066 0.271 5.915 1.00 1.00 H new ATOM 0 HG3 MET A 12 0.842 -0.648 6.769 1.00 1.00 H new ATOM 0 HE1 MET A 12 3.298 0.558 9.639 1.00 2.55 H new ATOM 0 HE2 MET A 12 2.885 1.445 8.152 1.00 2.55 H new ATOM 0 HE3 MET A 12 1.619 0.570 9.047 1.00 2.55 H new ATOM 163 N ARG A 13 0.378 0.420 3.036 1.00 0.30 N ATOM 164 CA ARG A 13 0.522 1.736 2.435 1.00 0.30 C ATOM 165 C ARG A 13 0.674 2.802 3.509 1.00 0.29 C ATOM 166 O ARG A 13 -0.140 2.896 4.427 1.00 0.46 O ATOM 167 CB ARG A 13 -0.681 2.081 1.549 1.00 0.43 C ATOM 168 CG ARG A 13 -0.606 3.479 0.954 1.00 0.53 C ATOM 169 CD ARG A 13 -1.915 3.870 0.295 1.00 0.67 C ATOM 170 NE ARG A 13 -3.038 3.817 1.233 1.00 0.88 N ATOM 171 CZ ARG A 13 -4.316 3.939 0.869 1.00 1.26 C ATOM 172 NH1 ARG A 13 -4.623 4.239 -0.382 1.00 1.56 N ATOM 173 NH2 ARG A 13 -5.288 3.782 1.760 1.00 1.65 N ATOM 0 H ARG A 13 -0.583 0.084 3.090 1.00 0.30 H new ATOM 0 HA ARG A 13 1.418 1.712 1.815 1.00 0.30 H new ATOM 0 HB2 ARG A 13 -0.750 1.353 0.741 1.00 0.43 H new ATOM 0 HB3 ARG A 13 -1.594 1.992 2.137 1.00 0.43 H new ATOM 0 HG2 ARG A 13 -0.362 4.197 1.737 1.00 0.53 H new ATOM 0 HG3 ARG A 13 0.199 3.521 0.221 1.00 0.53 H new ATOM 0 HD2 ARG A 13 -1.829 4.878 -0.112 1.00 0.67 H new ATOM 0 HD3 ARG A 13 -2.112 3.203 -0.544 1.00 0.67 H new ATOM 0 HE ARG A 13 -2.831 3.679 2.222 1.00 0.88 H new ATOM 0 HH11 ARG A 13 -3.883 4.377 -1.070 1.00 1.56 H new ATOM 0 HH12 ARG A 13 -5.600 4.332 -0.659 1.00 1.56 H new ATOM 0 HH21 ARG A 13 -5.060 3.567 2.731 1.00 1.65 H new ATOM 0 HH22 ARG A 13 -6.262 3.877 1.474 1.00 1.65 H new ATOM 187 N THR A 14 1.713 3.600 3.376 1.00 0.20 N ATOM 188 CA THR A 14 1.927 4.723 4.268 1.00 0.24 C ATOM 189 C THR A 14 1.117 5.927 3.779 1.00 0.19 C ATOM 190 O THR A 14 0.691 5.960 2.623 1.00 0.20 O ATOM 191 CB THR A 14 3.421 5.101 4.343 1.00 0.34 C ATOM 192 OG1 THR A 14 3.917 5.419 3.033 1.00 0.72 O ATOM 193 CG2 THR A 14 4.244 3.965 4.938 1.00 0.72 C ATOM 0 H THR A 14 2.427 3.492 2.655 1.00 0.20 H new ATOM 0 HA THR A 14 1.598 4.434 5.266 1.00 0.24 H new ATOM 0 HB THR A 14 3.515 5.973 4.990 1.00 0.34 H new ATOM 0 HG1 THR A 14 4.812 5.810 3.108 1.00 0.72 H new ATOM 0 HG21 THR A 14 5.293 4.258 4.979 1.00 0.72 H new ATOM 0 HG22 THR A 14 3.888 3.747 5.945 1.00 0.72 H new ATOM 0 HG23 THR A 14 4.140 3.076 4.316 1.00 0.72 H new ATOM 201 N PRO A 15 0.869 6.917 4.651 1.00 0.27 N ATOM 202 CA PRO A 15 0.222 8.182 4.269 1.00 0.29 C ATOM 203 C PRO A 15 0.943 8.900 3.120 1.00 0.29 C ATOM 204 O PRO A 15 0.373 9.773 2.471 1.00 0.46 O ATOM 205 CB PRO A 15 0.293 9.018 5.553 1.00 0.45 C ATOM 206 CG PRO A 15 0.358 8.013 6.648 1.00 0.75 C ATOM 207 CD PRO A 15 1.141 6.857 6.095 1.00 0.42 C ATOM 0 HA PRO A 15 -0.791 8.020 3.900 1.00 0.29 H new ATOM 0 HB2 PRO A 15 1.169 9.666 5.557 1.00 0.45 H new ATOM 0 HB3 PRO A 15 -0.580 9.662 5.656 1.00 0.45 H new ATOM 0 HG2 PRO A 15 0.844 8.428 7.531 1.00 0.75 H new ATOM 0 HG3 PRO A 15 -0.641 7.700 6.951 1.00 0.75 H new ATOM 0 HD2 PRO A 15 2.206 6.955 6.307 1.00 0.42 H new ATOM 0 HD3 PRO A 15 0.816 5.910 6.526 1.00 0.42 H new ATOM 215 N ASP A 16 2.193 8.514 2.869 1.00 0.29 N ATOM 216 CA ASP A 16 2.974 9.099 1.779 1.00 0.42 C ATOM 217 C ASP A 16 2.577 8.484 0.444 1.00 0.37 C ATOM 218 O ASP A 16 2.893 9.019 -0.617 1.00 0.60 O ATOM 219 CB ASP A 16 4.475 8.876 2.001 1.00 0.64 C ATOM 220 CG ASP A 16 4.984 9.486 3.292 1.00 1.29 C ATOM 221 OD1 ASP A 16 4.964 8.789 4.329 1.00 1.99 O ATOM 222 OD2 ASP A 16 5.434 10.648 3.272 1.00 1.86 O ATOM 0 H ASP A 16 2.687 7.800 3.404 1.00 0.29 H new ATOM 0 HA ASP A 16 2.766 10.169 1.764 1.00 0.42 H new ATOM 0 HB2 ASP A 16 4.680 7.805 2.007 1.00 0.64 H new ATOM 0 HB3 ASP A 16 5.027 9.302 1.163 1.00 0.64 H new ATOM 227 N GLY A 17 1.900 7.348 0.507 1.00 0.27 N ATOM 228 CA GLY A 17 1.501 6.656 -0.699 1.00 0.34 C ATOM 229 C GLY A 17 2.441 5.522 -1.046 1.00 0.35 C ATOM 230 O GLY A 17 2.341 4.927 -2.122 1.00 0.66 O ATOM 0 H GLY A 17 1.619 6.892 1.375 1.00 0.27 H new ATOM 0 HA2 GLY A 17 0.492 6.263 -0.573 1.00 0.34 H new ATOM 0 HA3 GLY A 17 1.467 7.364 -1.527 1.00 0.34 H new ATOM 234 N ARG A 18 3.347 5.211 -0.131 1.00 0.26 N ATOM 235 CA ARG A 18 4.315 4.150 -0.357 1.00 0.27 C ATOM 236 C ARG A 18 3.693 2.795 -0.054 1.00 0.25 C ATOM 237 O ARG A 18 2.714 2.709 0.685 1.00 0.46 O ATOM 238 CB ARG A 18 5.553 4.365 0.514 1.00 0.41 C ATOM 239 CG ARG A 18 6.262 5.687 0.258 1.00 1.37 C ATOM 240 CD ARG A 18 6.676 5.828 -1.196 1.00 1.54 C ATOM 241 NE ARG A 18 7.658 4.821 -1.598 1.00 1.94 N ATOM 242 CZ ARG A 18 7.992 4.587 -2.866 1.00 2.66 C ATOM 243 NH1 ARG A 18 7.396 5.258 -3.847 1.00 2.99 N ATOM 244 NH2 ARG A 18 8.926 3.689 -3.153 1.00 3.54 N ATOM 0 H ARG A 18 3.432 5.677 0.772 1.00 0.26 H new ATOM 0 HA ARG A 18 4.615 4.173 -1.405 1.00 0.27 H new ATOM 0 HB2 ARG A 18 5.260 4.317 1.563 1.00 0.41 H new ATOM 0 HB3 ARG A 18 6.254 3.548 0.341 1.00 0.41 H new ATOM 0 HG2 ARG A 18 5.604 6.512 0.531 1.00 1.37 H new ATOM 0 HG3 ARG A 18 7.143 5.757 0.896 1.00 1.37 H new ATOM 0 HD2 ARG A 18 5.794 5.745 -1.831 1.00 1.54 H new ATOM 0 HD3 ARG A 18 7.093 6.822 -1.357 1.00 1.54 H new ATOM 0 HE ARG A 18 8.111 4.269 -0.869 1.00 1.94 H new ATOM 0 HH11 ARG A 18 6.682 5.953 -3.629 1.00 2.99 H new ATOM 0 HH12 ARG A 18 7.653 5.078 -4.818 1.00 2.99 H new ATOM 0 HH21 ARG A 18 9.389 3.177 -2.402 1.00 3.54 H new ATOM 0 HH22 ARG A 18 9.181 3.511 -4.124 1.00 3.54 H new ATOM 258 N CYS A 19 4.268 1.741 -0.611 1.00 0.27 N ATOM 259 CA CYS A 19 3.710 0.404 -0.466 1.00 0.38 C ATOM 260 C CYS A 19 4.777 -0.570 0.018 1.00 0.30 C ATOM 261 O CYS A 19 5.715 -0.882 -0.714 1.00 0.38 O ATOM 262 CB CYS A 19 3.128 -0.070 -1.802 1.00 0.57 C ATOM 263 SG CYS A 19 1.975 1.113 -2.575 1.00 0.70 S ATOM 0 H CYS A 19 5.121 1.785 -1.168 1.00 0.27 H new ATOM 0 HA CYS A 19 2.912 0.438 0.275 1.00 0.38 H new ATOM 0 HB2 CYS A 19 3.947 -0.267 -2.493 1.00 0.57 H new ATOM 0 HB3 CYS A 19 2.610 -1.016 -1.645 1.00 0.57 H new ATOM 268 N LYS A 20 4.645 -1.025 1.256 1.00 0.29 N ATOM 269 CA LYS A 20 5.592 -1.981 1.819 1.00 0.35 C ATOM 270 C LYS A 20 4.886 -3.258 2.233 1.00 0.25 C ATOM 271 O LYS A 20 3.992 -3.226 3.076 1.00 0.32 O ATOM 272 CB LYS A 20 6.310 -1.383 3.035 1.00 0.57 C ATOM 273 CG LYS A 20 7.399 -2.282 3.600 1.00 1.23 C ATOM 274 CD LYS A 20 7.863 -1.816 4.973 1.00 1.33 C ATOM 275 CE LYS A 20 6.835 -2.133 6.058 1.00 1.62 C ATOM 276 NZ LYS A 20 6.609 -3.600 6.197 1.00 1.70 N ATOM 0 H LYS A 20 3.894 -0.750 1.889 1.00 0.29 H new ATOM 0 HA LYS A 20 6.326 -2.212 1.047 1.00 0.35 H new ATOM 0 HB2 LYS A 20 6.750 -0.426 2.753 1.00 0.57 H new ATOM 0 HB3 LYS A 20 5.577 -1.179 3.816 1.00 0.57 H new ATOM 0 HG2 LYS A 20 7.026 -3.304 3.670 1.00 1.23 H new ATOM 0 HG3 LYS A 20 8.248 -2.298 2.916 1.00 1.23 H new ATOM 0 HD2 LYS A 20 8.810 -2.296 5.219 1.00 1.33 H new ATOM 0 HD3 LYS A 20 8.047 -0.742 4.949 1.00 1.33 H new ATOM 0 HE2 LYS A 20 7.175 -1.726 7.010 1.00 1.62 H new ATOM 0 HE3 LYS A 20 5.892 -1.641 5.820 1.00 1.62 H new ATOM 0 HZ1 LYS A 20 6.054 -3.786 7.057 1.00 1.70 H new ATOM 0 HZ2 LYS A 20 6.090 -3.951 5.367 1.00 1.70 H new ATOM 0 HZ3 LYS A 20 7.525 -4.088 6.264 1.00 1.70 H new ATOM 290 N PRO A 21 5.267 -4.402 1.640 1.00 0.24 N ATOM 291 CA PRO A 21 4.773 -5.708 2.064 1.00 0.30 C ATOM 292 C PRO A 21 4.853 -5.897 3.569 1.00 0.39 C ATOM 293 O PRO A 21 5.765 -5.392 4.232 1.00 0.50 O ATOM 294 CB PRO A 21 5.711 -6.681 1.362 1.00 0.46 C ATOM 295 CG PRO A 21 6.074 -5.976 0.107 1.00 0.47 C ATOM 296 CD PRO A 21 6.194 -4.521 0.489 1.00 0.35 C ATOM 0 HA PRO A 21 3.721 -5.846 1.814 1.00 0.30 H new ATOM 0 HB2 PRO A 21 6.590 -6.898 1.968 1.00 0.46 H new ATOM 0 HB3 PRO A 21 5.221 -7.633 1.159 1.00 0.46 H new ATOM 0 HG2 PRO A 21 7.012 -6.355 -0.300 1.00 0.47 H new ATOM 0 HG3 PRO A 21 5.313 -6.120 -0.660 1.00 0.47 H new ATOM 0 HD2 PRO A 21 7.215 -4.259 0.764 1.00 0.35 H new ATOM 0 HD3 PRO A 21 5.906 -3.863 -0.331 1.00 0.35 H new ATOM 304 N THR A 22 3.885 -6.603 4.102 1.00 0.47 N ATOM 305 CA THR A 22 3.852 -6.898 5.510 1.00 0.67 C ATOM 306 C THR A 22 3.548 -8.377 5.716 1.00 1.03 C ATOM 307 O THR A 22 2.759 -8.962 4.968 1.00 1.75 O ATOM 308 CB THR A 22 2.824 -6.002 6.239 1.00 0.97 C ATOM 309 OG1 THR A 22 2.606 -6.465 7.575 1.00 1.67 O ATOM 310 CG2 THR A 22 1.509 -5.940 5.473 1.00 0.83 C ATOM 0 H THR A 22 3.102 -6.987 3.573 1.00 0.47 H new ATOM 0 HA THR A 22 4.829 -6.682 5.942 1.00 0.67 H new ATOM 0 HB THR A 22 3.234 -4.993 6.286 1.00 0.97 H new ATOM 0 HG1 THR A 22 1.954 -5.884 8.020 1.00 1.67 H new ATOM 0 HG21 THR A 22 0.805 -5.303 6.009 1.00 0.83 H new ATOM 0 HG22 THR A 22 1.686 -5.529 4.479 1.00 0.83 H new ATOM 0 HG23 THR A 22 1.093 -6.943 5.382 1.00 0.83 H new