USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 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= 0.476 K(o=0.88,f=-3.8!) USER MOD Set 1.2: A 15 THR OG1 : rot -7:sc= 0.399 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 145:sc=-0.00992 (180deg=-0.409) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 109 N ILE A 8 6.318 -9.520 -12.268 1.00 0.00 N ATOM 110 CA ILE A 8 7.105 -9.991 -13.429 1.00 0.00 C ATOM 111 C ILE A 8 6.116 -10.372 -14.484 1.00 0.00 C ATOM 112 O ILE A 8 5.535 -11.437 -14.417 1.00 0.00 O ATOM 113 CB ILE A 8 7.965 -11.203 -13.026 1.00 0.00 C ATOM 114 CG1 ILE A 8 9.156 -10.605 -12.255 1.00 0.00 C ATOM 115 CG2 ILE A 8 8.429 -12.035 -14.205 1.00 0.00 C ATOM 116 CD1 ILE A 8 10.271 -10.132 -13.159 1.00 0.00 C ATOM 0 HA ILE A 8 7.783 -9.219 -13.793 1.00 0.00 H new ATOM 0 HB ILE A 8 7.384 -11.902 -12.425 1.00 0.00 H new ATOM 0 HG12 ILE A 8 8.806 -9.768 -11.651 1.00 0.00 H new ATOM 0 HG13 ILE A 8 9.548 -11.353 -11.566 1.00 0.00 H new ATOM 0 HG21 ILE A 8 9.029 -12.871 -13.846 1.00 0.00 H new ATOM 0 HG22 ILE A 8 7.562 -12.416 -14.745 1.00 0.00 H new ATOM 0 HG23 ILE A 8 9.030 -11.417 -14.872 1.00 0.00 H new ATOM 0 HD11 ILE A 8 11.080 -9.721 -12.555 1.00 0.00 H new ATOM 0 HD12 ILE A 8 10.646 -10.972 -13.745 1.00 0.00 H new ATOM 0 HD13 ILE A 8 9.893 -9.361 -13.831 1.00 0.00 H new ATOM 128 N ILE A 9 5.894 -9.506 -15.431 1.00 0.00 N ATOM 129 CA ILE A 9 4.926 -9.931 -16.461 1.00 0.00 C ATOM 130 C ILE A 9 5.677 -11.021 -17.180 1.00 0.00 C ATOM 131 O ILE A 9 6.859 -10.962 -17.462 1.00 0.00 O ATOM 132 CB ILE A 9 4.594 -8.773 -17.424 1.00 0.00 C ATOM 133 CG1 ILE A 9 3.347 -8.047 -16.883 1.00 0.00 C ATOM 134 CG2 ILE A 9 4.411 -9.213 -18.862 1.00 0.00 C ATOM 135 CD1 ILE A 9 2.118 -8.802 -17.338 1.00 0.00 C ATOM 0 H ILE A 9 6.313 -8.581 -15.532 1.00 0.00 H new ATOM 0 HA ILE A 9 3.969 -10.252 -16.049 1.00 0.00 H new ATOM 0 HB ILE A 9 5.446 -8.094 -17.455 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.380 -7.997 -15.795 1.00 0.00 H new ATOM 0 HG13 ILE A 9 3.318 -7.020 -17.248 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.180 -8.346 -19.481 1.00 0.00 H new ATOM 0 HG22 ILE A 9 5.329 -9.680 -19.219 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.592 -9.930 -18.922 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.225 -8.302 -16.964 1.00 0.00 H new ATOM 0 HD12 ILE A 9 2.090 -8.828 -18.427 1.00 0.00 H new ATOM 0 HD13 ILE A 9 2.153 -9.820 -16.951 1.00 0.00 H new ATOM 147 N TYR A 10 4.885 -11.987 -17.462 1.00 0.00 N ATOM 148 CA TYR A 10 5.357 -13.180 -18.150 1.00 0.00 C ATOM 149 C TYR A 10 4.424 -13.293 -19.321 1.00 0.00 C ATOM 150 O TYR A 10 3.226 -13.382 -19.123 1.00 0.00 O ATOM 151 CB TYR A 10 5.225 -14.345 -17.182 1.00 0.00 C ATOM 152 CG TYR A 10 6.240 -15.371 -17.617 1.00 0.00 C ATOM 153 CD1 TYR A 10 6.013 -16.170 -18.716 1.00 0.00 C ATOM 154 CD2 TYR A 10 7.413 -15.479 -16.906 1.00 0.00 C ATOM 155 CE1 TYR A 10 6.965 -17.077 -19.100 1.00 0.00 C ATOM 156 CE2 TYR A 10 8.361 -16.384 -17.290 1.00 0.00 C ATOM 157 CZ TYR A 10 8.132 -17.178 -18.385 1.00 0.00 C ATOM 158 OH TYR A 10 9.085 -18.096 -18.777 1.00 0.00 O ATOM 0 H TYR A 10 3.891 -11.996 -17.233 1.00 0.00 H new ATOM 0 HA TYR A 10 6.395 -13.158 -18.481 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.412 -14.023 -16.158 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.217 -14.760 -17.207 1.00 0.00 H new ATOM 0 HD1 TYR A 10 5.091 -16.082 -19.271 1.00 0.00 H new ATOM 0 HD2 TYR A 10 7.584 -14.849 -16.046 1.00 0.00 H new ATOM 0 HE1 TYR A 10 6.798 -17.709 -19.960 1.00 0.00 H new ATOM 0 HE2 TYR A 10 9.284 -16.474 -16.736 1.00 0.00 H new ATOM 0 HH TYR A 10 9.855 -18.047 -18.172 1.00 0.00 H new ATOM 168 N CYS A 11 4.976 -13.265 -20.498 1.00 0.00 N ATOM 169 CA CYS A 11 4.152 -13.379 -21.702 1.00 0.00 C ATOM 170 C CYS A 11 4.691 -14.512 -22.544 1.00 0.00 C ATOM 171 O CYS A 11 5.879 -14.595 -22.803 1.00 0.00 O ATOM 172 CB CYS A 11 4.234 -12.137 -22.480 1.00 0.00 C ATOM 173 SG CYS A 11 3.555 -10.597 -21.833 1.00 0.00 S ATOM 0 H CYS A 11 5.977 -13.166 -20.667 1.00 0.00 H new ATOM 0 HA CYS A 11 3.115 -13.564 -21.421 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.289 -11.959 -22.689 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.746 -12.325 -23.437 1.00 0.00 H new ATOM 178 N ASN A 12 3.795 -15.350 -22.963 1.00 0.00 N ATOM 179 CA ASN A 12 4.183 -16.508 -23.806 1.00 0.00 C ATOM 180 C ASN A 12 3.724 -16.161 -25.195 1.00 0.00 C ATOM 181 O ASN A 12 2.788 -16.728 -25.734 1.00 0.00 O ATOM 182 CB ASN A 12 3.512 -17.787 -23.342 1.00 0.00 C ATOM 183 CG ASN A 12 3.978 -18.944 -24.247 1.00 0.00 C ATOM 184 OD1 ASN A 12 5.140 -19.159 -24.539 1.00 0.00 O ATOM 185 ND2 ASN A 12 3.099 -19.750 -24.740 1.00 0.00 N ATOM 0 H ASN A 12 2.798 -15.283 -22.756 1.00 0.00 H new ATOM 0 HA ASN A 12 5.257 -16.687 -23.753 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.768 -17.993 -22.303 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.428 -17.684 -23.388 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.393 -20.520 -25.341 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.110 -19.617 -24.529 1.00 0.00 H new ATOM 192 N ARG A 13 4.450 -15.185 -25.677 1.00 0.00 N ATOM 193 CA ARG A 13 4.263 -14.601 -27.037 1.00 0.00 C ATOM 194 C ARG A 13 3.866 -15.664 -28.065 1.00 0.00 C ATOM 195 O ARG A 13 3.028 -15.407 -28.902 1.00 0.00 O ATOM 196 CB ARG A 13 5.576 -13.902 -27.458 1.00 0.00 C ATOM 197 CG ARG A 13 6.011 -12.831 -26.402 1.00 0.00 C ATOM 198 CD ARG A 13 4.845 -11.845 -26.089 1.00 0.00 C ATOM 199 NE ARG A 13 5.353 -10.757 -25.191 1.00 0.00 N ATOM 200 CZ ARG A 13 5.175 -9.506 -25.499 1.00 0.00 C ATOM 201 NH1 ARG A 13 6.018 -8.946 -26.312 1.00 0.00 N ATOM 202 NH2 ARG A 13 4.158 -8.893 -24.972 1.00 0.00 N ATOM 0 H ARG A 13 5.206 -14.748 -25.150 1.00 0.00 H new ATOM 0 HA ARG A 13 3.447 -13.879 -27.000 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.366 -14.645 -27.573 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.442 -13.426 -28.429 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.327 -13.328 -25.485 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.871 -12.275 -26.776 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.454 -11.419 -27.013 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.022 -12.375 -25.610 1.00 0.00 H new ATOM 0 HE ARG A 13 5.843 -11.000 -24.330 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.796 -9.486 -26.692 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.903 -7.966 -26.571 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.532 -9.393 -24.341 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.985 -7.912 -25.190 1.00 0.00 H new ATOM 216 N ARG A 14 4.485 -16.815 -27.960 1.00 0.00 N ATOM 217 CA ARG A 14 4.202 -17.959 -28.890 1.00 0.00 C ATOM 218 C ARG A 14 2.673 -18.145 -28.999 1.00 0.00 C ATOM 219 O ARG A 14 2.130 -18.317 -30.068 1.00 0.00 O ATOM 220 CB ARG A 14 4.901 -19.238 -28.318 1.00 0.00 C ATOM 221 CG ARG A 14 6.433 -18.969 -28.237 1.00 0.00 C ATOM 222 CD ARG A 14 7.227 -20.186 -27.708 1.00 0.00 C ATOM 223 NE ARG A 14 6.732 -20.562 -26.341 1.00 0.00 N ATOM 224 CZ ARG A 14 7.041 -21.709 -25.812 1.00 0.00 C ATOM 225 NH1 ARG A 14 6.642 -22.792 -26.411 1.00 0.00 N ATOM 226 NH2 ARG A 14 7.732 -21.677 -24.712 1.00 0.00 N ATOM 0 H ARG A 14 5.192 -17.016 -27.252 1.00 0.00 H new ATOM 0 HA ARG A 14 4.591 -17.767 -29.890 1.00 0.00 H new ATOM 0 HB2 ARG A 14 4.505 -19.476 -27.331 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.701 -20.097 -28.958 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.803 -18.701 -29.227 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.613 -18.113 -27.587 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.115 -21.029 -28.390 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.290 -19.948 -27.667 1.00 0.00 H new ATOM 0 HE ARG A 14 6.146 -19.909 -25.821 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.101 -22.728 -27.273 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.870 -23.705 -26.019 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.004 -20.781 -24.307 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.002 -22.547 -24.254 1.00 0.00 H new ATOM 240 N THR A 15 2.034 -18.106 -27.864 1.00 0.00 N ATOM 241 CA THR A 15 0.545 -18.258 -27.781 1.00 0.00 C ATOM 242 C THR A 15 -0.083 -16.884 -27.477 1.00 0.00 C ATOM 243 O THR A 15 -1.260 -16.777 -27.197 1.00 0.00 O ATOM 244 CB THR A 15 0.232 -19.251 -26.657 1.00 0.00 C ATOM 245 OG1 THR A 15 0.822 -18.728 -25.469 1.00 0.00 O ATOM 246 CG2 THR A 15 1.008 -20.526 -26.873 1.00 0.00 C ATOM 0 H THR A 15 2.491 -17.971 -26.962 1.00 0.00 H new ATOM 0 HA THR A 15 0.135 -18.628 -28.721 1.00 0.00 H new ATOM 0 HB THR A 15 -0.845 -19.412 -26.615 1.00 0.00 H new ATOM 0 HG1 THR A 15 1.363 -17.942 -25.691 1.00 0.00 H new ATOM 0 HG21 THR A 15 0.783 -21.229 -26.071 1.00 0.00 H new ATOM 0 HG22 THR A 15 0.728 -20.965 -27.831 1.00 0.00 H new ATOM 0 HG23 THR A 15 2.076 -20.306 -26.873 1.00 0.00 H new ATOM 254 N GLY A 16 0.769 -15.895 -27.556 1.00 0.00 N ATOM 255 CA GLY A 16 0.402 -14.465 -27.303 1.00 0.00 C ATOM 256 C GLY A 16 -0.509 -14.350 -26.102 1.00 0.00 C ATOM 257 O GLY A 16 -1.577 -13.773 -26.174 1.00 0.00 O ATOM 0 H GLY A 16 1.751 -16.026 -27.797 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.305 -13.877 -27.138 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.093 -14.051 -28.182 1.00 0.00 H new ATOM 261 N LYS A 17 -0.032 -14.910 -25.018 1.00 0.00 N ATOM 262 CA LYS A 17 -0.813 -14.884 -23.764 1.00 0.00 C ATOM 263 C LYS A 17 0.097 -14.460 -22.629 1.00 0.00 C ATOM 264 O LYS A 17 1.105 -15.081 -22.358 1.00 0.00 O ATOM 265 CB LYS A 17 -1.369 -16.277 -23.515 1.00 0.00 C ATOM 266 CG LYS A 17 -2.233 -16.289 -22.239 1.00 0.00 C ATOM 267 CD LYS A 17 -2.967 -17.655 -22.140 1.00 0.00 C ATOM 268 CE LYS A 17 -3.718 -17.770 -20.803 1.00 0.00 C ATOM 269 NZ LYS A 17 -4.609 -16.583 -20.622 1.00 0.00 N ATOM 0 H LYS A 17 0.869 -15.384 -24.957 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.639 -14.176 -23.833 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.966 -16.595 -24.369 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.551 -16.990 -23.415 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.608 -16.132 -21.360 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.956 -15.474 -22.266 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.669 -17.758 -22.968 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.247 -18.468 -22.230 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.308 -18.686 -20.784 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.007 -17.832 -19.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.479 -16.873 -20.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.117 -15.862 -20.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.852 -16.186 -21.552 1.00 0.00 H new ATOM 283 N CYS A 18 -0.290 -13.400 -22.003 1.00 0.00 N ATOM 284 CA CYS A 18 0.473 -12.844 -20.858 1.00 0.00 C ATOM 285 C CYS A 18 -0.321 -12.977 -19.554 1.00 0.00 C ATOM 286 O CYS A 18 -1.537 -13.014 -19.506 1.00 0.00 O ATOM 287 CB CYS A 18 0.747 -11.371 -21.071 1.00 0.00 C ATOM 288 SG CYS A 18 1.657 -10.745 -22.504 1.00 0.00 S ATOM 0 H CYS A 18 -1.131 -12.875 -22.242 1.00 0.00 H new ATOM 0 HA CYS A 18 1.405 -13.405 -20.791 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.222 -10.872 -21.075 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.281 -11.023 -20.187 1.00 0.00 H new ATOM 293 N GLN A 19 0.476 -13.036 -18.533 1.00 0.00 N ATOM 294 CA GLN A 19 0.058 -13.165 -17.118 1.00 0.00 C ATOM 295 C GLN A 19 1.197 -12.509 -16.346 1.00 0.00 C ATOM 296 O GLN A 19 2.188 -12.135 -16.936 1.00 0.00 O ATOM 297 CB GLN A 19 -0.069 -14.661 -16.807 1.00 0.00 C ATOM 298 CG GLN A 19 1.208 -15.424 -17.314 1.00 0.00 C ATOM 299 CD GLN A 19 0.912 -16.909 -17.508 1.00 0.00 C ATOM 300 OE1 GLN A 19 0.501 -17.597 -16.600 1.00 0.00 O ATOM 301 NE2 GLN A 19 1.097 -17.463 -18.667 1.00 0.00 N ATOM 0 H GLN A 19 1.490 -12.996 -18.638 1.00 0.00 H new ATOM 0 HA GLN A 19 -0.897 -12.703 -16.870 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -0.189 -14.809 -15.734 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -0.960 -15.067 -17.287 1.00 0.00 H new ATOM 0 HG2 GLN A 19 1.546 -14.990 -18.255 1.00 0.00 H new ATOM 0 HG3 GLN A 19 2.019 -15.301 -16.596 1.00 0.00 H new ATOM 0 HE21 GLN A 19 1.442 -16.907 -19.449 1.00 0.00 H new ATOM 0 HE22 GLN A 19 0.897 -18.455 -18.796 1.00 0.00 H new