USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=5 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 -165:sc= 0 (180deg=-0.0249) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 166:sc= -0.0518 (180deg=-0.264) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0351 USER MOD ----------------------------------------------------------------- ATOM 76 N CYS A 7 -2.815 -0.037 -0.451 1.00 0.79 N ATOM 77 CA CYS A 7 -2.044 -0.616 -1.535 1.00 0.57 C ATOM 78 C CYS A 7 -2.594 -2.013 -1.851 1.00 0.39 C ATOM 79 O CYS A 7 -3.722 -2.335 -1.469 1.00 0.42 O ATOM 80 CB CYS A 7 -0.567 -0.668 -1.143 1.00 0.53 C ATOM 81 SG CYS A 7 0.586 -1.018 -2.517 1.00 0.84 S ATOM 0 HA CYS A 7 -2.130 -0.003 -2.432 1.00 0.57 H new ATOM 0 HB2 CYS A 7 -0.293 0.286 -0.693 1.00 0.53 H new ATOM 0 HB3 CYS A 7 -0.437 -1.432 -0.376 1.00 0.53 H new ATOM 86 N LEU A 8 -1.816 -2.841 -2.536 1.00 0.39 N ATOM 87 CA LEU A 8 -2.283 -4.163 -2.942 1.00 0.33 C ATOM 88 C LEU A 8 -2.243 -5.160 -1.780 1.00 0.26 C ATOM 89 O LEU A 8 -1.919 -4.803 -0.644 1.00 0.31 O ATOM 90 CB LEU A 8 -1.464 -4.695 -4.130 1.00 0.51 C ATOM 91 CG LEU A 8 -1.843 -4.136 -5.510 1.00 0.80 C ATOM 92 CD1 LEU A 8 -1.481 -2.661 -5.632 1.00 1.33 C ATOM 93 CD2 LEU A 8 -1.179 -4.951 -6.617 1.00 1.36 C ATOM 0 H LEU A 8 -0.862 -2.623 -2.822 1.00 0.39 H new ATOM 0 HA LEU A 8 -3.322 -4.055 -3.254 1.00 0.33 H new ATOM 0 HB2 LEU A 8 -0.412 -4.477 -3.948 1.00 0.51 H new ATOM 0 HB3 LEU A 8 -1.564 -5.780 -4.159 1.00 0.51 H new ATOM 0 HG LEU A 8 -2.924 -4.219 -5.619 1.00 0.80 H new ATOM 0 HD11 LEU A 8 -1.763 -2.298 -6.620 1.00 1.33 H new ATOM 0 HD12 LEU A 8 -2.014 -2.091 -4.871 1.00 1.33 H new ATOM 0 HD13 LEU A 8 -0.407 -2.537 -5.492 1.00 1.33 H new ATOM 0 HD21 LEU A 8 -1.458 -4.541 -7.588 1.00 1.36 H new ATOM 0 HD22 LEU A 8 -0.096 -4.906 -6.502 1.00 1.36 H new ATOM 0 HD23 LEU A 8 -1.508 -5.988 -6.553 1.00 1.36 H new ATOM 105 N THR A 9 -2.575 -6.408 -2.086 1.00 0.32 N ATOM 106 CA THR A 9 -2.686 -7.466 -1.087 1.00 0.43 C ATOM 107 C THR A 9 -1.399 -7.638 -0.280 1.00 0.57 C ATOM 108 O THR A 9 -0.330 -7.918 -0.829 1.00 1.35 O ATOM 109 CB THR A 9 -3.075 -8.810 -1.745 1.00 0.52 C ATOM 110 OG1 THR A 9 -3.156 -9.846 -0.760 1.00 0.68 O ATOM 111 CG2 THR A 9 -2.083 -9.206 -2.833 1.00 0.65 C ATOM 0 H THR A 9 -2.776 -6.717 -3.037 1.00 0.32 H new ATOM 0 HA THR A 9 -3.474 -7.162 -0.398 1.00 0.43 H new ATOM 0 HB THR A 9 -4.053 -8.678 -2.208 1.00 0.52 H new ATOM 0 HG1 THR A 9 -3.405 -10.690 -1.192 1.00 0.68 H new ATOM 0 HG21 THR A 9 -2.387 -10.155 -3.274 1.00 0.65 H new ATOM 0 HG22 THR A 9 -2.063 -8.437 -3.605 1.00 0.65 H new ATOM 0 HG23 THR A 9 -1.089 -9.310 -2.399 1.00 0.65 H new ATOM 119 N GLY A 10 -1.510 -7.447 1.027 1.00 0.36 N ATOM 120 CA GLY A 10 -0.376 -7.650 1.902 1.00 0.30 C ATOM 121 C GLY A 10 0.458 -6.400 2.073 1.00 0.20 C ATOM 122 O GLY A 10 1.407 -6.383 2.860 1.00 0.29 O ATOM 0 H GLY A 10 -2.367 -7.155 1.497 1.00 0.36 H new ATOM 0 HA2 GLY A 10 -0.730 -7.983 2.878 1.00 0.30 H new ATOM 0 HA3 GLY A 10 0.249 -8.448 1.501 1.00 0.30 H new ATOM 126 N PHE A 11 0.110 -5.354 1.343 1.00 0.18 N ATOM 127 CA PHE A 11 0.893 -4.131 1.349 1.00 0.15 C ATOM 128 C PHE A 11 0.379 -3.132 2.371 1.00 0.21 C ATOM 129 O PHE A 11 -0.815 -2.840 2.437 1.00 0.35 O ATOM 130 CB PHE A 11 0.887 -3.480 -0.032 1.00 0.20 C ATOM 131 CG PHE A 11 1.686 -4.216 -1.068 1.00 0.24 C ATOM 132 CD1 PHE A 11 1.315 -5.480 -1.480 1.00 0.29 C ATOM 133 CD2 PHE A 11 2.808 -3.636 -1.633 1.00 0.33 C ATOM 134 CE1 PHE A 11 2.042 -6.156 -2.434 1.00 0.38 C ATOM 135 CE2 PHE A 11 3.544 -4.306 -2.592 1.00 0.42 C ATOM 136 CZ PHE A 11 3.159 -5.571 -2.993 1.00 0.42 C ATOM 0 H PHE A 11 -0.711 -5.328 0.738 1.00 0.18 H new ATOM 0 HA PHE A 11 1.911 -4.410 1.621 1.00 0.15 H new ATOM 0 HB2 PHE A 11 -0.144 -3.397 -0.377 1.00 0.20 H new ATOM 0 HB3 PHE A 11 1.276 -2.466 0.056 1.00 0.20 H new ATOM 0 HD1 PHE A 11 0.442 -5.946 -1.048 1.00 0.29 H new ATOM 0 HD2 PHE A 11 3.112 -2.648 -1.321 1.00 0.33 H new ATOM 0 HE1 PHE A 11 1.738 -7.145 -2.745 1.00 0.38 H new ATOM 0 HE2 PHE A 11 4.417 -3.842 -3.027 1.00 0.42 H new ATOM 0 HZ PHE A 11 3.731 -6.100 -3.741 1.00 0.42 H new ATOM 146 N MET A 12 1.295 -2.619 3.167 1.00 0.22 N ATOM 147 CA MET A 12 1.005 -1.536 4.078 1.00 0.32 C ATOM 148 C MET A 12 1.198 -0.209 3.362 1.00 0.28 C ATOM 149 O MET A 12 2.330 0.202 3.104 1.00 0.28 O ATOM 150 CB MET A 12 1.922 -1.611 5.301 1.00 0.46 C ATOM 151 CG MET A 12 1.809 -0.413 6.229 1.00 1.00 C ATOM 152 SD MET A 12 3.018 -0.464 7.566 1.00 1.85 S ATOM 153 CE MET A 12 2.715 1.119 8.344 1.00 2.55 C ATOM 0 H MET A 12 2.262 -2.943 3.199 1.00 0.22 H new ATOM 0 HA MET A 12 -0.028 -1.619 4.415 1.00 0.32 H new ATOM 0 HB2 MET A 12 1.690 -2.516 5.862 1.00 0.46 H new ATOM 0 HB3 MET A 12 2.955 -1.701 4.964 1.00 0.46 H new ATOM 0 HG2 MET A 12 1.945 0.503 5.654 1.00 1.00 H new ATOM 0 HG3 MET A 12 0.805 -0.377 6.652 1.00 1.00 H new ATOM 0 HE1 MET A 12 3.543 1.361 9.011 1.00 2.55 H new ATOM 0 HE2 MET A 12 2.628 1.890 7.578 1.00 2.55 H new ATOM 0 HE3 MET A 12 1.789 1.071 8.917 1.00 2.55 H new ATOM 163 N ARG A 13 0.099 0.432 3.003 1.00 0.30 N ATOM 164 CA ARG A 13 0.168 1.747 2.392 1.00 0.30 C ATOM 165 C ARG A 13 0.410 2.795 3.463 1.00 0.29 C ATOM 166 O ARG A 13 -0.267 2.823 4.490 1.00 0.46 O ATOM 167 CB ARG A 13 -1.115 2.081 1.625 1.00 0.43 C ATOM 168 CG ARG A 13 -1.012 3.373 0.820 1.00 0.53 C ATOM 169 CD ARG A 13 -2.342 3.776 0.201 1.00 0.67 C ATOM 170 NE ARG A 13 -3.311 4.225 1.204 1.00 0.88 N ATOM 171 CZ ARG A 13 -4.544 4.635 0.907 1.00 1.26 C ATOM 172 NH1 ARG A 13 -4.977 4.595 -0.347 1.00 1.56 N ATOM 173 NH2 ARG A 13 -5.345 5.081 1.865 1.00 1.65 N ATOM 0 H ARG A 13 -0.845 0.066 3.123 1.00 0.30 H new ATOM 0 HA ARG A 13 0.994 1.744 1.680 1.00 0.30 H new ATOM 0 HB2 ARG A 13 -1.353 1.258 0.951 1.00 0.43 H new ATOM 0 HB3 ARG A 13 -1.942 2.164 2.331 1.00 0.43 H new ATOM 0 HG2 ARG A 13 -0.658 4.175 1.468 1.00 0.53 H new ATOM 0 HG3 ARG A 13 -0.270 3.249 0.032 1.00 0.53 H new ATOM 0 HD2 ARG A 13 -2.176 4.574 -0.523 1.00 0.67 H new ATOM 0 HD3 ARG A 13 -2.756 2.930 -0.347 1.00 0.67 H new ATOM 0 HE ARG A 13 -3.026 4.224 2.183 1.00 0.88 H new ATOM 0 HH11 ARG A 13 -4.366 4.250 -1.087 1.00 1.56 H new ATOM 0 HH12 ARG A 13 -5.921 4.910 -0.571 1.00 1.56 H new ATOM 0 HH21 ARG A 13 -5.018 5.111 2.831 1.00 1.65 H new ATOM 0 HH22 ARG A 13 -6.288 5.394 1.636 1.00 1.65 H new ATOM 187 N THR A 14 1.372 3.649 3.219 1.00 0.20 N ATOM 188 CA THR A 14 1.729 4.679 4.171 1.00 0.24 C ATOM 189 C THR A 14 1.161 6.026 3.736 1.00 0.19 C ATOM 190 O THR A 14 0.829 6.219 2.561 1.00 0.20 O ATOM 191 CB THR A 14 3.261 4.775 4.323 1.00 0.34 C ATOM 192 OG1 THR A 14 3.872 5.051 3.055 1.00 0.72 O ATOM 193 CG2 THR A 14 3.837 3.485 4.889 1.00 0.72 C ATOM 0 H THR A 14 1.928 3.653 2.364 1.00 0.20 H new ATOM 0 HA THR A 14 1.301 4.412 5.137 1.00 0.24 H new ATOM 0 HB THR A 14 3.475 5.589 5.016 1.00 0.34 H new ATOM 0 HG1 THR A 14 4.844 5.111 3.166 1.00 0.72 H new ATOM 0 HG21 THR A 14 4.918 3.581 4.985 1.00 0.72 H new ATOM 0 HG22 THR A 14 3.401 3.291 5.869 1.00 0.72 H new ATOM 0 HG23 THR A 14 3.605 2.658 4.218 1.00 0.72 H new ATOM 201 N PRO A 15 1.035 6.977 4.678 1.00 0.27 N ATOM 202 CA PRO A 15 0.577 8.343 4.379 1.00 0.29 C ATOM 203 C PRO A 15 1.497 9.065 3.390 1.00 0.29 C ATOM 204 O PRO A 15 1.176 10.151 2.909 1.00 0.46 O ATOM 205 CB PRO A 15 0.611 9.043 5.742 1.00 0.45 C ATOM 206 CG PRO A 15 0.571 7.940 6.745 1.00 0.75 C ATOM 207 CD PRO A 15 1.291 6.784 6.116 1.00 0.42 C ATOM 0 HA PRO A 15 -0.406 8.343 3.909 1.00 0.29 H new ATOM 0 HB2 PRO A 15 1.513 9.645 5.854 1.00 0.45 H new ATOM 0 HB3 PRO A 15 -0.238 9.716 5.861 1.00 0.45 H new ATOM 0 HG2 PRO A 15 1.053 8.241 7.675 1.00 0.75 H new ATOM 0 HG3 PRO A 15 -0.457 7.673 6.991 1.00 0.75 H new ATOM 0 HD2 PRO A 15 2.357 6.801 6.342 1.00 0.42 H new ATOM 0 HD3 PRO A 15 0.906 5.828 6.470 1.00 0.42 H new ATOM 215 N ASP A 16 2.636 8.448 3.099 1.00 0.29 N ATOM 216 CA ASP A 16 3.593 8.997 2.148 1.00 0.42 C ATOM 217 C ASP A 16 3.145 8.702 0.723 1.00 0.37 C ATOM 218 O ASP A 16 3.602 9.339 -0.227 1.00 0.60 O ATOM 219 CB ASP A 16 4.983 8.398 2.369 1.00 0.64 C ATOM 220 CG ASP A 16 5.435 8.464 3.811 1.00 1.29 C ATOM 221 OD1 ASP A 16 5.834 9.555 4.270 1.00 1.86 O ATOM 222 OD2 ASP A 16 5.391 7.421 4.492 1.00 1.99 O ATOM 0 H ASP A 16 2.920 7.560 3.512 1.00 0.29 H new ATOM 0 HA ASP A 16 3.641 10.075 2.303 1.00 0.42 H new ATOM 0 HB2 ASP A 16 4.980 7.358 2.043 1.00 0.64 H new ATOM 0 HB3 ASP A 16 5.703 8.926 1.744 1.00 0.64 H new ATOM 227 N GLY A 17 2.257 7.726 0.584 1.00 0.27 N ATOM 228 CA GLY A 17 1.815 7.302 -0.732 1.00 0.34 C ATOM 229 C GLY A 17 2.507 6.028 -1.170 1.00 0.35 C ATOM 230 O GLY A 17 2.235 5.498 -2.248 1.00 0.66 O ATOM 0 H GLY A 17 1.833 7.219 1.361 1.00 0.27 H new ATOM 0 HA2 GLY A 17 0.736 7.145 -0.721 1.00 0.34 H new ATOM 0 HA3 GLY A 17 2.015 8.092 -1.456 1.00 0.34 H new ATOM 234 N ARG A 18 3.402 5.537 -0.327 1.00 0.26 N ATOM 235 CA ARG A 18 4.132 4.312 -0.615 1.00 0.27 C ATOM 236 C ARG A 18 3.420 3.115 -0.006 1.00 0.25 C ATOM 237 O ARG A 18 2.404 3.264 0.678 1.00 0.46 O ATOM 238 CB ARG A 18 5.554 4.375 -0.052 1.00 0.41 C ATOM 239 CG ARG A 18 6.418 5.477 -0.641 1.00 1.37 C ATOM 240 CD ARG A 18 7.838 5.396 -0.107 1.00 1.54 C ATOM 241 NE ARG A 18 8.502 4.156 -0.506 1.00 1.94 N ATOM 242 CZ ARG A 18 9.765 3.855 -0.201 1.00 2.66 C ATOM 243 NH1 ARG A 18 10.467 4.651 0.601 1.00 2.99 N ATOM 244 NH2 ARG A 18 10.314 2.741 -0.671 1.00 3.54 N ATOM 0 H ARG A 18 3.641 5.970 0.565 1.00 0.26 H new ATOM 0 HA ARG A 18 4.178 4.205 -1.699 1.00 0.27 H new ATOM 0 HB2 ARG A 18 5.498 4.513 1.028 1.00 0.41 H new ATOM 0 HB3 ARG A 18 6.042 3.416 -0.226 1.00 0.41 H new ATOM 0 HG2 ARG A 18 6.429 5.395 -1.728 1.00 1.37 H new ATOM 0 HG3 ARG A 18 5.989 6.449 -0.399 1.00 1.37 H new ATOM 0 HD2 ARG A 18 8.412 6.248 -0.471 1.00 1.54 H new ATOM 0 HD3 ARG A 18 7.821 5.465 0.981 1.00 1.54 H new ATOM 0 HE ARG A 18 7.967 3.480 -1.051 1.00 1.94 H new ATOM 0 HH11 ARG A 18 10.040 5.494 0.984 1.00 2.99 H new ATOM 0 HH12 ARG A 18 11.433 4.418 0.833 1.00 2.99 H new ATOM 0 HH21 ARG A 18 9.770 2.116 -1.265 1.00 3.54 H new ATOM 0 HH22 ARG A 18 11.280 2.511 -0.438 1.00 3.54 H new ATOM 258 N CYS A 19 3.958 1.931 -0.247 1.00 0.27 N ATOM 259 CA CYS A 19 3.455 0.730 0.390 1.00 0.38 C ATOM 260 C CYS A 19 4.505 -0.369 0.370 1.00 0.30 C ATOM 261 O CYS A 19 5.299 -0.470 -0.566 1.00 0.38 O ATOM 262 CB CYS A 19 2.153 0.262 -0.270 1.00 0.57 C ATOM 263 SG CYS A 19 2.206 0.128 -2.085 1.00 0.70 S ATOM 0 H CYS A 19 4.743 1.778 -0.880 1.00 0.27 H new ATOM 0 HA CYS A 19 3.233 0.965 1.431 1.00 0.38 H new ATOM 0 HB2 CYS A 19 1.885 -0.711 0.142 1.00 0.57 H new ATOM 0 HB3 CYS A 19 1.357 0.954 0.004 1.00 0.57 H new ATOM 268 N LYS A 20 4.527 -1.163 1.428 1.00 0.29 N ATOM 269 CA LYS A 20 5.470 -2.262 1.550 1.00 0.35 C ATOM 270 C LYS A 20 4.736 -3.527 1.991 1.00 0.25 C ATOM 271 O LYS A 20 3.857 -3.462 2.851 1.00 0.32 O ATOM 272 CB LYS A 20 6.562 -1.907 2.573 1.00 0.57 C ATOM 273 CG LYS A 20 6.027 -1.672 3.980 1.00 1.23 C ATOM 274 CD LYS A 20 7.141 -1.435 4.988 1.00 1.33 C ATOM 275 CE LYS A 20 7.900 -0.149 4.696 1.00 1.62 C ATOM 276 NZ LYS A 20 7.018 1.050 4.729 1.00 1.70 N ATOM 0 H LYS A 20 3.895 -1.065 2.223 1.00 0.29 H new ATOM 0 HA LYS A 20 5.937 -2.439 0.581 1.00 0.35 H new ATOM 0 HB2 LYS A 20 7.296 -2.712 2.602 1.00 0.57 H new ATOM 0 HB3 LYS A 20 7.085 -1.011 2.238 1.00 0.57 H new ATOM 0 HG2 LYS A 20 5.357 -0.812 3.973 1.00 1.23 H new ATOM 0 HG3 LYS A 20 5.436 -2.534 4.290 1.00 1.23 H new ATOM 0 HD2 LYS A 20 6.719 -1.389 5.992 1.00 1.33 H new ATOM 0 HD3 LYS A 20 7.832 -2.277 4.971 1.00 1.33 H new ATOM 0 HE2 LYS A 20 8.700 -0.029 5.426 1.00 1.62 H new ATOM 0 HE3 LYS A 20 8.372 -0.223 3.716 1.00 1.62 H new ATOM 0 HZ1 LYS A 20 7.602 1.910 4.762 1.00 1.70 H new ATOM 0 HZ2 LYS A 20 6.424 1.068 3.876 1.00 1.70 H new ATOM 0 HZ3 LYS A 20 6.411 1.011 5.573 1.00 1.70 H new ATOM 290 N PRO A 21 5.043 -4.684 1.390 1.00 0.24 N ATOM 291 CA PRO A 21 4.510 -5.962 1.857 1.00 0.30 C ATOM 292 C PRO A 21 4.868 -6.209 3.313 1.00 0.39 C ATOM 293 O PRO A 21 6.037 -6.117 3.699 1.00 0.50 O ATOM 294 CB PRO A 21 5.177 -6.995 0.949 1.00 0.46 C ATOM 295 CG PRO A 21 5.540 -6.231 -0.273 1.00 0.47 C ATOM 296 CD PRO A 21 5.905 -4.850 0.210 1.00 0.35 C ATOM 0 HA PRO A 21 3.422 -6.000 1.810 1.00 0.30 H new ATOM 0 HB2 PRO A 21 6.057 -7.431 1.422 1.00 0.46 H new ATOM 0 HB3 PRO A 21 4.500 -7.817 0.717 1.00 0.46 H new ATOM 0 HG2 PRO A 21 6.376 -6.698 -0.794 1.00 0.47 H new ATOM 0 HG3 PRO A 21 4.707 -6.194 -0.975 1.00 0.47 H new ATOM 0 HD2 PRO A 21 6.962 -4.777 0.467 1.00 0.35 H new ATOM 0 HD3 PRO A 21 5.707 -4.091 -0.546 1.00 0.35 H new ATOM 304 N THR A 22 3.859 -6.501 4.117 1.00 0.47 N ATOM 305 CA THR A 22 4.050 -6.713 5.546 1.00 0.67 C ATOM 306 C THR A 22 4.624 -8.097 5.837 1.00 1.03 C ATOM 307 O THR A 22 5.091 -8.368 6.943 1.00 1.75 O ATOM 308 CB THR A 22 2.727 -6.533 6.309 1.00 0.97 C ATOM 309 OG1 THR A 22 1.662 -7.185 5.603 1.00 1.67 O ATOM 310 CG2 THR A 22 2.403 -5.063 6.483 1.00 0.83 C ATOM 0 H THR A 22 2.893 -6.598 3.804 1.00 0.47 H new ATOM 0 HA THR A 22 4.765 -5.964 5.887 1.00 0.67 H new ATOM 0 HB THR A 22 2.835 -6.983 7.296 1.00 0.97 H new ATOM 0 HG1 THR A 22 0.823 -7.067 6.096 1.00 1.67 H new ATOM 0 HG21 THR A 22 1.463 -4.959 7.025 1.00 0.83 H new ATOM 0 HG22 THR A 22 3.201 -4.578 7.045 1.00 0.83 H new ATOM 0 HG23 THR A 22 2.311 -4.592 5.504 1.00 0.83 H new