USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 102 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 Set 1.1: A 12 ASN : amide:sc= 0.642 X(o=1.7,f=1.8) USER MOD Set 1.2: A 15 THR OG1 : rot 180:sc= 1.02 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.54 K(o=-0.54,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 109 N ILE A 8 6.402 2.387 14.651 1.00 0.00 N ATOM 110 CA ILE A 8 5.299 3.342 14.979 1.00 0.00 C ATOM 111 C ILE A 8 5.665 4.299 16.078 1.00 0.00 C ATOM 112 O ILE A 8 6.258 3.906 17.060 1.00 0.00 O ATOM 113 CB ILE A 8 4.010 2.570 15.420 1.00 0.00 C ATOM 114 CG1 ILE A 8 3.351 2.103 14.105 1.00 0.00 C ATOM 115 CG2 ILE A 8 3.044 3.358 16.280 1.00 0.00 C ATOM 116 CD1 ILE A 8 2.418 3.142 13.527 1.00 0.00 C ATOM 0 HA ILE A 8 5.117 3.911 14.067 1.00 0.00 H new ATOM 0 HB ILE A 8 4.290 1.746 16.076 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.127 1.870 13.376 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.797 1.182 14.287 1.00 0.00 H new ATOM 0 HG21 ILE A 8 2.187 2.733 16.530 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.545 3.671 17.196 1.00 0.00 H new ATOM 0 HG23 ILE A 8 2.705 4.238 15.733 1.00 0.00 H new ATOM 0 HD11 ILE A 8 1.981 2.764 12.603 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.625 3.357 14.243 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.975 4.055 13.318 1.00 0.00 H new ATOM 128 N ILE A 9 5.314 5.536 15.899 1.00 0.00 N ATOM 129 CA ILE A 9 5.613 6.520 16.948 1.00 0.00 C ATOM 130 C ILE A 9 4.272 6.479 17.635 1.00 0.00 C ATOM 131 O ILE A 9 3.205 6.473 17.046 1.00 0.00 O ATOM 132 CB ILE A 9 5.881 7.884 16.323 1.00 0.00 C ATOM 133 CG1 ILE A 9 7.383 8.175 16.227 1.00 0.00 C ATOM 134 CG2 ILE A 9 5.094 9.031 16.915 1.00 0.00 C ATOM 135 CD1 ILE A 9 7.890 8.869 17.473 1.00 0.00 C ATOM 0 H ILE A 9 4.836 5.900 15.075 1.00 0.00 H new ATOM 0 HA ILE A 9 6.481 6.333 17.580 1.00 0.00 H new ATOM 0 HB ILE A 9 5.492 7.810 15.308 1.00 0.00 H new ATOM 0 HG12 ILE A 9 7.928 7.242 16.081 1.00 0.00 H new ATOM 0 HG13 ILE A 9 7.580 8.799 15.355 1.00 0.00 H new ATOM 0 HG21 ILE A 9 5.357 9.956 16.402 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.027 8.840 16.796 1.00 0.00 H new ATOM 0 HG23 ILE A 9 5.329 9.125 17.975 1.00 0.00 H new ATOM 0 HD11 ILE A 9 8.958 9.061 17.373 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.362 9.814 17.604 1.00 0.00 H new ATOM 0 HD13 ILE A 9 7.715 8.233 18.341 1.00 0.00 H new ATOM 147 N TYR A 10 4.415 6.475 18.903 1.00 0.00 N ATOM 148 CA TYR A 10 3.246 6.427 19.778 1.00 0.00 C ATOM 149 C TYR A 10 3.376 7.659 20.623 1.00 0.00 C ATOM 150 O TYR A 10 4.069 7.646 21.624 1.00 0.00 O ATOM 151 CB TYR A 10 3.309 5.144 20.612 1.00 0.00 C ATOM 152 CG TYR A 10 1.889 4.906 21.093 1.00 0.00 C ATOM 153 CD1 TYR A 10 1.318 5.724 22.042 1.00 0.00 C ATOM 154 CD2 TYR A 10 1.160 3.871 20.550 1.00 0.00 C ATOM 155 CE1 TYR A 10 0.029 5.501 22.434 1.00 0.00 C ATOM 156 CE2 TYR A 10 -0.132 3.649 20.944 1.00 0.00 C ATOM 157 CZ TYR A 10 -0.689 4.470 21.885 1.00 0.00 C ATOM 158 OH TYR A 10 -1.983 4.307 22.324 1.00 0.00 O ATOM 0 H TYR A 10 5.314 6.504 19.385 1.00 0.00 H new ATOM 0 HA TYR A 10 2.290 6.410 19.254 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.668 4.305 20.016 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.995 5.255 21.452 1.00 0.00 H new ATOM 0 HD1 TYR A 10 1.885 6.536 22.473 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.611 3.230 19.808 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.426 6.138 23.178 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.703 2.837 20.518 1.00 0.00 H new ATOM 0 HH TYR A 10 -2.392 3.545 21.862 1.00 0.00 H new ATOM 168 N CYS A 11 2.736 8.729 20.237 1.00 0.00 N ATOM 169 CA CYS A 11 2.862 9.930 21.068 1.00 0.00 C ATOM 170 C CYS A 11 1.653 10.071 21.953 1.00 0.00 C ATOM 171 O CYS A 11 0.517 10.037 21.519 1.00 0.00 O ATOM 172 CB CYS A 11 2.979 11.132 20.211 1.00 0.00 C ATOM 173 SG CYS A 11 4.389 11.207 19.082 1.00 0.00 S ATOM 0 H CYS A 11 2.151 8.812 19.406 1.00 0.00 H new ATOM 0 HA CYS A 11 3.757 9.835 21.684 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.067 11.215 19.619 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.019 12.007 20.860 1.00 0.00 H new ATOM 178 N ASN A 12 1.974 10.252 23.194 1.00 0.00 N ATOM 179 CA ASN A 12 0.935 10.410 24.226 1.00 0.00 C ATOM 180 C ASN A 12 0.873 11.898 24.438 1.00 0.00 C ATOM 181 O ASN A 12 1.155 12.399 25.513 1.00 0.00 O ATOM 182 CB ASN A 12 1.344 9.713 25.512 1.00 0.00 C ATOM 183 CG ASN A 12 0.064 9.475 26.289 1.00 0.00 C ATOM 184 OD1 ASN A 12 -0.839 8.807 25.833 1.00 0.00 O ATOM 185 ND2 ASN A 12 -0.108 9.985 27.464 1.00 0.00 N ATOM 0 H ASN A 12 2.932 10.298 23.541 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.021 9.977 23.932 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.852 8.772 25.300 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.038 10.328 26.084 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.978 9.819 27.970 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.626 10.554 27.886 1.00 0.00 H new ATOM 192 N ARG A 13 0.520 12.564 23.365 1.00 0.00 N ATOM 193 CA ARG A 13 0.399 14.053 23.399 1.00 0.00 C ATOM 194 C ARG A 13 -0.352 14.463 24.677 1.00 0.00 C ATOM 195 O ARG A 13 -0.092 15.503 25.246 1.00 0.00 O ATOM 196 CB ARG A 13 -0.345 14.531 22.126 1.00 0.00 C ATOM 197 CG ARG A 13 0.596 14.443 20.872 1.00 0.00 C ATOM 198 CD ARG A 13 1.794 15.444 21.002 1.00 0.00 C ATOM 199 NE ARG A 13 2.614 15.404 19.746 1.00 0.00 N ATOM 200 CZ ARG A 13 2.808 16.497 19.060 1.00 0.00 C ATOM 201 NH1 ARG A 13 1.865 16.881 18.256 1.00 0.00 N ATOM 202 NH2 ARG A 13 3.928 17.143 19.215 1.00 0.00 N ATOM 0 H ARG A 13 0.310 12.136 22.463 1.00 0.00 H new ATOM 0 HA ARG A 13 1.383 14.521 23.414 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.233 13.919 21.965 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.686 15.558 22.261 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.976 13.427 20.768 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.027 14.665 19.969 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.422 16.454 21.175 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.411 15.181 21.861 1.00 0.00 H new ATOM 0 HE ARG A 13 3.019 14.523 19.429 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.008 16.333 18.177 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.981 17.730 17.703 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.633 16.792 19.863 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.100 18.000 18.688 1.00 0.00 H new ATOM 216 N ARG A 14 -1.268 13.611 25.071 1.00 0.00 N ATOM 217 CA ARG A 14 -2.084 13.845 26.301 1.00 0.00 C ATOM 218 C ARG A 14 -1.172 14.287 27.454 1.00 0.00 C ATOM 219 O ARG A 14 -1.441 15.267 28.113 1.00 0.00 O ATOM 220 CB ARG A 14 -2.806 12.554 26.696 1.00 0.00 C ATOM 221 CG ARG A 14 -3.947 12.273 25.696 1.00 0.00 C ATOM 222 CD ARG A 14 -4.726 11.034 26.161 1.00 0.00 C ATOM 223 NE ARG A 14 -5.180 11.253 27.577 1.00 0.00 N ATOM 224 CZ ARG A 14 -6.445 11.349 27.844 1.00 0.00 C ATOM 225 NH1 ARG A 14 -7.006 12.500 27.637 1.00 0.00 N ATOM 226 NH2 ARG A 14 -7.063 10.301 28.295 1.00 0.00 N ATOM 0 H ARG A 14 -1.488 12.745 24.579 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.817 14.626 26.097 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.103 11.721 26.705 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.207 12.644 27.705 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.612 13.134 25.632 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -3.541 12.110 24.698 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.584 10.862 25.512 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -4.096 10.147 26.099 1.00 0.00 H new ATOM 0 HE ARG A 14 -4.493 11.326 28.328 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.454 13.279 27.279 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.999 12.626 27.832 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.554 9.428 28.432 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.058 10.350 28.513 1.00 0.00 H new ATOM 240 N THR A 15 -0.119 13.545 27.672 1.00 0.00 N ATOM 241 CA THR A 15 0.840 13.883 28.764 1.00 0.00 C ATOM 242 C THR A 15 2.157 14.236 28.054 1.00 0.00 C ATOM 243 O THR A 15 3.231 13.919 28.531 1.00 0.00 O ATOM 244 CB THR A 15 1.004 12.652 29.673 1.00 0.00 C ATOM 245 OG1 THR A 15 1.600 11.670 28.837 1.00 0.00 O ATOM 246 CG2 THR A 15 -0.335 12.045 30.009 1.00 0.00 C ATOM 0 H THR A 15 0.120 12.711 27.135 1.00 0.00 H new ATOM 0 HA THR A 15 0.507 14.711 29.390 1.00 0.00 H new ATOM 0 HB THR A 15 1.547 12.930 30.576 1.00 0.00 H new ATOM 0 HG1 THR A 15 1.740 10.846 29.349 1.00 0.00 H new ATOM 0 HG21 THR A 15 -0.190 11.177 30.652 1.00 0.00 H new ATOM 0 HG22 THR A 15 -0.949 12.782 30.527 1.00 0.00 H new ATOM 0 HG23 THR A 15 -0.835 11.737 29.091 1.00 0.00 H new ATOM 254 N GLY A 16 1.963 14.871 26.925 1.00 0.00 N ATOM 255 CA GLY A 16 3.035 15.357 25.999 1.00 0.00 C ATOM 256 C GLY A 16 4.283 14.523 26.072 1.00 0.00 C ATOM 257 O GLY A 16 5.378 15.026 26.245 1.00 0.00 O ATOM 0 H GLY A 16 1.026 15.088 26.584 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.657 15.350 24.977 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.279 16.391 26.242 1.00 0.00 H new ATOM 261 N LYS A 17 4.068 13.246 25.932 1.00 0.00 N ATOM 262 CA LYS A 17 5.207 12.319 25.985 1.00 0.00 C ATOM 263 C LYS A 17 5.041 11.331 24.875 1.00 0.00 C ATOM 264 O LYS A 17 4.060 10.616 24.815 1.00 0.00 O ATOM 265 CB LYS A 17 5.223 11.597 27.313 1.00 0.00 C ATOM 266 CG LYS A 17 6.407 10.617 27.317 1.00 0.00 C ATOM 267 CD LYS A 17 6.614 10.060 28.718 1.00 0.00 C ATOM 268 CE LYS A 17 7.745 9.025 28.666 1.00 0.00 C ATOM 269 NZ LYS A 17 8.071 8.613 30.066 1.00 0.00 N ATOM 0 H LYS A 17 3.155 12.815 25.784 1.00 0.00 H new ATOM 0 HA LYS A 17 6.145 12.863 25.878 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.318 12.310 28.132 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.286 11.061 27.465 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.219 9.803 26.617 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.311 11.124 26.981 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.866 10.862 29.412 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.696 9.600 29.083 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.441 8.160 28.077 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.624 9.448 28.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.837 7.910 30.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.375 9.445 30.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.228 8.197 30.511 1.00 0.00 H new ATOM 283 N CYS A 18 6.008 11.313 24.019 1.00 0.00 N ATOM 284 CA CYS A 18 5.959 10.372 22.885 1.00 0.00 C ATOM 285 C CYS A 18 7.099 9.409 23.005 1.00 0.00 C ATOM 286 O CYS A 18 8.159 9.688 23.529 1.00 0.00 O ATOM 287 CB CYS A 18 6.095 11.083 21.564 1.00 0.00 C ATOM 288 SG CYS A 18 5.800 10.136 20.055 1.00 0.00 S ATOM 0 H CYS A 18 6.833 11.911 24.056 1.00 0.00 H new ATOM 0 HA CYS A 18 4.995 9.863 22.915 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.406 11.928 21.568 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.103 11.494 21.508 1.00 0.00 H new ATOM 293 N GLN A 19 6.780 8.284 22.472 1.00 0.00 N ATOM 294 CA GLN A 19 7.689 7.107 22.424 1.00 0.00 C ATOM 295 C GLN A 19 7.432 6.350 21.132 1.00 0.00 C ATOM 296 O GLN A 19 6.797 6.858 20.229 1.00 0.00 O ATOM 297 CB GLN A 19 7.423 6.187 23.640 1.00 0.00 C ATOM 298 CG GLN A 19 5.915 5.988 23.905 1.00 0.00 C ATOM 299 CD GLN A 19 5.431 7.174 24.740 1.00 0.00 C ATOM 300 OE1 GLN A 19 5.896 7.397 25.838 1.00 0.00 O ATOM 301 NE2 GLN A 19 4.516 7.979 24.300 1.00 0.00 N ATOM 0 H GLN A 19 5.872 8.114 22.039 1.00 0.00 H new ATOM 0 HA GLN A 19 8.728 7.436 22.459 1.00 0.00 H new ATOM 0 HB2 GLN A 19 7.891 5.217 23.468 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.892 6.615 24.526 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.365 5.932 22.965 1.00 0.00 H new ATOM 0 HG3 GLN A 19 5.740 5.051 24.433 1.00 0.00 H new ATOM 0 HE21 GLN A 19 4.100 7.825 23.381 1.00 0.00 H new ATOM 0 HE22 GLN A 19 4.211 8.767 24.872 1.00 0.00 H new