USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 116 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 14 LYS NZ :NH3+ -133:sc= -0.0379 (180deg=-0.511) USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 88 N CYS A 8 1.999 5.047 -1.488 1.00 0.00 N ATOM 89 CA CYS A 8 0.930 5.944 -1.884 1.00 0.00 C ATOM 90 C CYS A 8 1.236 7.325 -1.323 1.00 0.00 C ATOM 91 O CYS A 8 1.848 7.444 -0.261 1.00 0.00 O ATOM 92 CB CYS A 8 -0.425 5.447 -1.364 1.00 0.00 C ATOM 93 SG CYS A 8 -1.745 6.421 -2.135 1.00 0.00 S ATOM 0 HA CYS A 8 0.869 5.983 -2.972 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.553 4.390 -1.596 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.470 5.543 -0.279 1.00 0.00 H new ATOM 98 N GLY A 9 0.842 8.367 -2.037 1.00 0.00 N ATOM 99 CA GLY A 9 1.127 9.718 -1.576 1.00 0.00 C ATOM 100 C GLY A 9 0.530 9.948 -0.194 1.00 0.00 C ATOM 101 O GLY A 9 1.156 10.570 0.665 1.00 0.00 O ATOM 0 H GLY A 9 0.334 8.308 -2.920 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.205 9.878 -1.544 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.718 10.443 -2.280 1.00 0.00 H new ATOM 105 N GLY A 10 -0.677 9.443 0.018 1.00 0.00 N ATOM 106 CA GLY A 10 -1.339 9.600 1.304 1.00 0.00 C ATOM 107 C GLY A 10 -0.678 8.761 2.398 1.00 0.00 C ATOM 108 O GLY A 10 -0.531 9.218 3.531 1.00 0.00 O ATOM 0 H GLY A 10 -1.214 8.925 -0.678 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.322 10.651 1.594 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.386 9.312 1.210 1.00 0.00 H new ATOM 112 N VAL A 11 -0.299 7.526 2.067 1.00 0.00 N ATOM 113 CA VAL A 11 0.321 6.644 3.060 1.00 0.00 C ATOM 114 C VAL A 11 1.262 5.621 2.437 1.00 0.00 C ATOM 115 O VAL A 11 1.130 5.269 1.267 1.00 0.00 O ATOM 116 CB VAL A 11 -0.755 5.835 3.780 1.00 0.00 C ATOM 117 CG1 VAL A 11 -1.347 6.634 4.938 1.00 0.00 C ATOM 118 CG2 VAL A 11 -1.866 5.484 2.791 1.00 0.00 C ATOM 0 H VAL A 11 -0.407 7.118 1.138 1.00 0.00 H new ATOM 0 HA VAL A 11 0.878 7.298 3.731 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.303 4.926 4.177 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -2.112 6.039 5.437 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -0.559 6.883 5.649 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.794 7.552 4.556 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.637 4.906 3.300 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.302 6.400 2.394 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.452 4.895 1.973 1.00 0.00 H new ATOM 128 N PRO A 12 2.143 5.062 3.225 1.00 0.00 N ATOM 129 CA PRO A 12 3.028 3.979 2.759 1.00 0.00 C ATOM 130 C PRO A 12 2.229 2.688 2.851 1.00 0.00 C ATOM 131 O PRO A 12 1.701 2.367 3.916 1.00 0.00 O ATOM 132 CB PRO A 12 4.181 4.005 3.760 1.00 0.00 C ATOM 133 CG PRO A 12 3.569 4.494 5.031 1.00 0.00 C ATOM 134 CD PRO A 12 2.390 5.391 4.639 1.00 0.00 C ATOM 0 HA PRO A 12 3.395 4.075 1.737 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.618 3.014 3.886 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.981 4.666 3.426 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.232 3.658 5.644 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.297 5.049 5.622 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.513 5.189 5.254 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.632 6.446 4.766 1.00 0.00 H new ATOM 142 N CYS A 13 2.082 1.981 1.748 1.00 0.00 N ATOM 143 CA CYS A 13 1.268 0.770 1.766 1.00 0.00 C ATOM 144 C CYS A 13 1.928 -0.373 0.997 1.00 0.00 C ATOM 145 O CYS A 13 2.268 -0.232 -0.172 1.00 0.00 O ATOM 146 CB CYS A 13 -0.097 1.097 1.153 1.00 0.00 C ATOM 147 SG CYS A 13 -1.228 -0.291 1.410 1.00 0.00 S ATOM 0 H CYS A 13 2.501 2.211 0.847 1.00 0.00 H new ATOM 0 HA CYS A 13 1.157 0.437 2.798 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.504 2.000 1.608 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.011 1.298 0.087 1.00 0.00 H new ATOM 152 N LYS A 14 2.100 -1.512 1.656 1.00 0.00 N ATOM 153 CA LYS A 14 2.724 -2.658 1.007 1.00 0.00 C ATOM 154 C LYS A 14 1.925 -3.071 -0.226 1.00 0.00 C ATOM 155 O LYS A 14 2.491 -3.290 -1.296 1.00 0.00 O ATOM 156 CB LYS A 14 2.800 -3.831 1.984 1.00 0.00 C ATOM 157 CG LYS A 14 3.475 -5.022 1.301 1.00 0.00 C ATOM 158 CD LYS A 14 3.589 -6.180 2.292 1.00 0.00 C ATOM 159 CE LYS A 14 4.284 -7.365 1.619 1.00 0.00 C ATOM 160 NZ LYS A 14 3.451 -7.852 0.485 1.00 0.00 N ATOM 0 H LYS A 14 1.821 -1.666 2.625 1.00 0.00 H new ATOM 0 HA LYS A 14 3.731 -2.377 0.698 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.361 -3.542 2.873 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.799 -4.108 2.315 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.897 -5.331 0.430 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.464 -4.737 0.943 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.153 -5.866 3.170 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.598 -6.475 2.638 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.268 -7.066 1.259 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.439 -8.167 2.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.372 -8.888 0.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.502 -7.430 0.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.896 -7.579 -0.415 1.00 0.00 H new ATOM 174 N PHE A 15 0.612 -3.165 -0.071 1.00 0.00 N ATOM 175 CA PHE A 15 -0.252 -3.540 -1.184 1.00 0.00 C ATOM 176 C PHE A 15 -1.719 -3.409 -0.792 1.00 0.00 C ATOM 177 O PHE A 15 -2.130 -3.865 0.275 1.00 0.00 O ATOM 178 CB PHE A 15 0.053 -4.974 -1.621 1.00 0.00 C ATOM 179 CG PHE A 15 -0.908 -5.388 -2.709 1.00 0.00 C ATOM 180 CD1 PHE A 15 -0.710 -4.948 -4.024 1.00 0.00 C ATOM 181 CD2 PHE A 15 -1.999 -6.211 -2.404 1.00 0.00 C ATOM 182 CE1 PHE A 15 -1.601 -5.331 -5.033 1.00 0.00 C ATOM 183 CE2 PHE A 15 -2.889 -6.595 -3.414 1.00 0.00 C ATOM 184 CZ PHE A 15 -2.691 -6.155 -4.728 1.00 0.00 C ATOM 0 H PHE A 15 0.124 -2.989 0.807 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.058 -2.866 -2.018 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.079 -5.044 -1.982 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.032 -5.650 -0.770 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.131 -4.313 -4.259 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.154 -6.549 -1.390 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.448 -4.991 -6.047 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.729 -7.231 -3.179 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.379 -6.451 -5.506 1.00 0.00 H new ATOM 194 N GLY A 16 -2.506 -2.780 -1.659 1.00 0.00 N ATOM 195 CA GLY A 16 -3.928 -2.594 -1.386 1.00 0.00 C ATOM 196 C GLY A 16 -4.479 -1.414 -2.176 1.00 0.00 C ATOM 197 O GLY A 16 -3.848 -0.939 -3.121 1.00 0.00 O ATOM 0 H GLY A 16 -2.188 -2.394 -2.548 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.475 -3.500 -1.647 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -4.080 -2.427 -0.320 1.00 0.00 H new ATOM 201 N CYS A 17 -5.657 -0.942 -1.784 1.00 0.00 N ATOM 202 CA CYS A 17 -6.276 0.187 -2.462 1.00 0.00 C ATOM 203 C CYS A 17 -6.010 1.469 -1.683 1.00 0.00 C ATOM 204 O CYS A 17 -6.225 1.523 -0.473 1.00 0.00 O ATOM 205 CB CYS A 17 -7.784 -0.041 -2.580 1.00 0.00 C ATOM 206 SG CYS A 17 -8.092 -1.554 -3.523 1.00 0.00 S ATOM 0 H CYS A 17 -6.198 -1.321 -1.006 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.848 0.280 -3.460 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.229 -0.121 -1.588 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.254 0.810 -3.073 1.00 0.00 H new ATOM 0 HG CYS A 17 -9.373 -1.750 -3.622 1.00 0.00 H new ATOM 211 N CYS A 18 -5.535 2.498 -2.378 1.00 0.00 N ATOM 212 CA CYS A 18 -5.239 3.765 -1.722 1.00 0.00 C ATOM 213 C CYS A 18 -6.293 4.812 -2.069 1.00 0.00 C ATOM 214 O CYS A 18 -6.356 5.296 -3.201 1.00 0.00 O ATOM 215 CB CYS A 18 -3.855 4.257 -2.150 1.00 0.00 C ATOM 216 SG CYS A 18 -3.442 5.771 -1.250 1.00 0.00 S ATOM 0 H CYS A 18 -5.349 2.480 -3.381 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.251 3.609 -0.643 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.108 3.489 -1.951 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.841 4.445 -3.224 1.00 0.00 H new ATOM 221 N ARG A 19 -7.113 5.159 -1.084 1.00 0.00 N ATOM 222 CA ARG A 19 -8.163 6.150 -1.277 1.00 0.00 C ATOM 223 C ARG A 19 -8.277 7.040 -0.043 1.00 0.00 C ATOM 224 O ARG A 19 -7.949 6.620 1.064 1.00 0.00 O ATOM 225 CB ARG A 19 -9.496 5.455 -1.533 1.00 0.00 C ATOM 226 CG ARG A 19 -9.383 4.592 -2.790 1.00 0.00 C ATOM 227 CD ARG A 19 -10.765 4.058 -3.154 1.00 0.00 C ATOM 228 NE ARG A 19 -11.605 5.152 -3.628 1.00 0.00 N ATOM 229 CZ ARG A 19 -11.542 5.597 -4.886 1.00 0.00 C ATOM 230 NH1 ARG A 19 -10.708 5.067 -5.745 1.00 0.00 N ATOM 231 NH2 ARG A 19 -12.317 6.578 -5.265 1.00 0.00 N ATOM 0 H ARG A 19 -7.070 4.768 -0.143 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.909 6.766 -2.139 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.767 4.837 -0.677 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.287 6.195 -1.656 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.978 5.179 -3.614 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.694 3.765 -2.618 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.678 3.293 -3.925 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -11.223 3.585 -2.285 1.00 0.00 H new ATOM 0 HE ARG A 19 -12.260 5.590 -2.980 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.095 4.304 -5.457 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.671 5.417 -6.702 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.966 7.001 -4.601 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.273 6.921 -6.224 1.00 0.00 H new ATOM 245 N GLU A 20 -8.746 8.267 -0.235 1.00 0.00 N ATOM 246 CA GLU A 20 -8.897 9.192 0.881 1.00 0.00 C ATOM 247 C GLU A 20 -7.594 9.302 1.670 1.00 0.00 C ATOM 248 O GLU A 20 -7.602 9.388 2.899 1.00 0.00 O ATOM 249 CB GLU A 20 -10.022 8.711 1.800 1.00 0.00 C ATOM 250 CG GLU A 20 -11.364 8.863 1.079 1.00 0.00 C ATOM 251 CD GLU A 20 -12.476 8.213 1.896 1.00 0.00 C ATOM 252 OE1 GLU A 20 -12.157 7.472 2.810 1.00 0.00 O ATOM 253 OE2 GLU A 20 -13.631 8.469 1.595 1.00 0.00 O ATOM 0 H GLU A 20 -9.025 8.641 -1.142 1.00 0.00 H new ATOM 0 HA GLU A 20 -9.146 10.177 0.486 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.861 7.669 2.077 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -10.025 9.289 2.724 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -11.585 9.919 0.925 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -11.310 8.402 0.093 1.00 0.00 H new ATOM 260 N ASP A 21 -6.478 9.302 0.949 1.00 0.00 N ATOM 261 CA ASP A 21 -5.160 9.408 1.566 1.00 0.00 C ATOM 262 C ASP A 21 -4.916 8.280 2.569 1.00 0.00 C ATOM 263 O ASP A 21 -4.106 8.419 3.486 1.00 0.00 O ATOM 264 CB ASP A 21 -5.021 10.759 2.275 1.00 0.00 C ATOM 265 CG ASP A 21 -4.947 11.882 1.246 1.00 0.00 C ATOM 266 OD1 ASP A 21 -4.737 11.580 0.083 1.00 0.00 O ATOM 267 OD2 ASP A 21 -5.101 13.027 1.636 1.00 0.00 O ATOM 0 H ASP A 21 -6.460 9.229 -0.068 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.416 9.327 0.773 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -5.870 10.919 2.940 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -4.125 10.763 2.895 1.00 0.00 H new ATOM 272 N ARG A 22 -5.599 7.158 2.376 1.00 0.00 N ATOM 273 CA ARG A 22 -5.429 6.006 3.257 1.00 0.00 C ATOM 274 C ARG A 22 -5.422 4.716 2.441 1.00 0.00 C ATOM 275 O ARG A 22 -6.116 4.610 1.431 1.00 0.00 O ATOM 276 CB ARG A 22 -6.553 5.960 4.298 1.00 0.00 C ATOM 277 CG ARG A 22 -6.437 7.174 5.223 1.00 0.00 C ATOM 278 CD ARG A 22 -7.658 7.238 6.144 1.00 0.00 C ATOM 279 NE ARG A 22 -8.866 7.516 5.374 1.00 0.00 N ATOM 280 CZ ARG A 22 -10.069 7.566 5.950 1.00 0.00 C ATOM 281 NH1 ARG A 22 -10.208 7.362 7.236 1.00 0.00 N ATOM 282 NH2 ARG A 22 -11.121 7.827 5.224 1.00 0.00 N ATOM 0 H ARG A 22 -6.272 7.020 1.622 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.475 6.103 3.775 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -7.524 5.958 3.802 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -6.489 5.039 4.878 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -5.525 7.106 5.816 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.366 8.088 4.633 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -7.769 6.294 6.677 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.513 8.013 6.896 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.789 7.676 4.370 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -9.390 7.162 7.812 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.134 7.404 7.662 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -11.021 7.991 4.222 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -12.043 7.867 5.658 1.00 0.00 H new ATOM 296 N CYS A 23 -4.637 3.736 2.878 1.00 0.00 N ATOM 297 CA CYS A 23 -4.561 2.468 2.162 1.00 0.00 C ATOM 298 C CYS A 23 -5.279 1.360 2.928 1.00 0.00 C ATOM 299 O CYS A 23 -4.985 1.104 4.094 1.00 0.00 O ATOM 300 CB CYS A 23 -3.101 2.065 1.935 1.00 0.00 C ATOM 301 SG CYS A 23 -3.061 0.483 1.049 1.00 0.00 S ATOM 0 H CYS A 23 -4.053 3.793 3.712 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.052 2.604 1.199 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.583 2.833 1.360 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.581 1.976 2.889 1.00 0.00 H new ATOM 306 N ARG A 24 -6.222 0.706 2.254 1.00 0.00 N ATOM 307 CA ARG A 24 -6.980 -0.377 2.866 1.00 0.00 C ATOM 308 C ARG A 24 -6.798 -1.666 2.074 1.00 0.00 C ATOM 309 O ARG A 24 -6.968 -1.683 0.854 1.00 0.00 O ATOM 310 CB ARG A 24 -8.470 -0.024 2.901 1.00 0.00 C ATOM 311 CG ARG A 24 -9.237 -1.113 3.659 1.00 0.00 C ATOM 312 CD ARG A 24 -10.741 -0.893 3.491 1.00 0.00 C ATOM 313 NE ARG A 24 -11.137 0.390 4.062 1.00 0.00 N ATOM 314 CZ ARG A 24 -11.413 0.531 5.361 1.00 0.00 C ATOM 315 NH1 ARG A 24 -11.320 -0.484 6.183 1.00 0.00 N ATOM 316 NH2 ARG A 24 -11.778 1.699 5.816 1.00 0.00 N ATOM 0 H ARG A 24 -6.477 0.908 1.287 1.00 0.00 H new ATOM 0 HA ARG A 24 -6.611 -0.519 3.882 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.614 0.941 3.386 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.857 0.068 1.886 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.959 -2.097 3.282 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -8.972 -1.090 4.716 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.003 -0.923 2.433 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.289 -1.699 3.978 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.205 1.204 3.451 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.033 -1.398 5.834 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.534 -0.360 7.173 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -11.850 2.494 5.181 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.991 1.817 6.807 1.00 0.00 H new