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 17 LYS NZ :NH3+ -127:sc= 1.19 (180deg=-0.252) USER MOD Set 1.2: A 19 GLN : amide:sc= -0.193! K(o=1!,f=-5.7) USER MOD Set 2.1: A 12 ASN : amide:sc= 0.38 K(o=0.37,f=-6.9!) USER MOD Set 2.2: A 15 THR OG1 : rot 180:sc= -0.0143 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N ILE A 8 9.805 -10.208 10.946 1.00 0.00 N ATOM 110 CA ILE A 8 8.907 -10.791 11.987 1.00 0.00 C ATOM 111 C ILE A 8 9.252 -10.261 13.364 1.00 0.00 C ATOM 112 O ILE A 8 10.413 -10.149 13.707 1.00 0.00 O ATOM 113 CB ILE A 8 9.040 -12.342 12.001 1.00 0.00 C ATOM 114 CG1 ILE A 8 8.150 -12.868 10.857 1.00 0.00 C ATOM 115 CG2 ILE A 8 8.669 -12.990 13.317 1.00 0.00 C ATOM 116 CD1 ILE A 8 6.719 -13.090 11.289 1.00 0.00 C ATOM 0 HA ILE A 8 7.885 -10.505 11.740 1.00 0.00 H new ATOM 0 HB ILE A 8 10.089 -12.604 11.864 1.00 0.00 H new ATOM 0 HG12 ILE A 8 8.170 -12.158 10.030 1.00 0.00 H new ATOM 0 HG13 ILE A 8 8.562 -13.805 10.482 1.00 0.00 H new ATOM 0 HG21 ILE A 8 8.791 -14.070 13.238 1.00 0.00 H new ATOM 0 HG22 ILE A 8 9.317 -12.609 14.106 1.00 0.00 H new ATOM 0 HG23 ILE A 8 7.631 -12.758 13.557 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.137 -13.460 10.445 1.00 0.00 H new ATOM 0 HD12 ILE A 8 6.692 -13.821 12.097 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.294 -12.149 11.637 1.00 0.00 H new ATOM 128 N ILE A 9 8.255 -9.937 14.130 1.00 0.00 N ATOM 129 CA ILE A 9 8.526 -9.446 15.486 1.00 0.00 C ATOM 130 C ILE A 9 8.415 -10.768 16.204 1.00 0.00 C ATOM 131 O ILE A 9 7.581 -11.614 15.929 1.00 0.00 O ATOM 132 CB ILE A 9 7.427 -8.473 15.884 1.00 0.00 C ATOM 133 CG1 ILE A 9 7.907 -7.032 15.764 1.00 0.00 C ATOM 134 CG2 ILE A 9 6.744 -8.761 17.202 1.00 0.00 C ATOM 135 CD1 ILE A 9 8.652 -6.591 17.006 1.00 0.00 C ATOM 0 H ILE A 9 7.270 -9.993 13.870 1.00 0.00 H new ATOM 0 HA ILE A 9 9.455 -8.905 15.663 1.00 0.00 H new ATOM 0 HB ILE A 9 6.628 -8.631 15.160 1.00 0.00 H new ATOM 0 HG12 ILE A 9 8.557 -6.935 14.895 1.00 0.00 H new ATOM 0 HG13 ILE A 9 7.053 -6.375 15.598 1.00 0.00 H new ATOM 0 HG21 ILE A 9 5.979 -8.007 17.388 1.00 0.00 H new ATOM 0 HG22 ILE A 9 6.281 -9.747 17.164 1.00 0.00 H new ATOM 0 HG23 ILE A 9 7.480 -8.737 18.006 1.00 0.00 H new ATOM 0 HD11 ILE A 9 8.980 -5.558 16.886 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.993 -6.664 17.871 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.520 -7.232 17.156 1.00 0.00 H new ATOM 147 N TYR A 10 9.291 -10.856 17.134 1.00 0.00 N ATOM 148 CA TYR A 10 9.396 -12.057 17.973 1.00 0.00 C ATOM 149 C TYR A 10 9.197 -11.601 19.395 1.00 0.00 C ATOM 150 O TYR A 10 10.120 -11.138 20.040 1.00 0.00 O ATOM 151 CB TYR A 10 10.780 -12.675 17.785 1.00 0.00 C ATOM 152 CG TYR A 10 10.586 -14.130 18.163 1.00 0.00 C ATOM 153 CD1 TYR A 10 9.941 -14.958 17.268 1.00 0.00 C ATOM 154 CD2 TYR A 10 11.011 -14.623 19.375 1.00 0.00 C ATOM 155 CE1 TYR A 10 9.717 -16.270 17.574 1.00 0.00 C ATOM 156 CE2 TYR A 10 10.785 -15.941 19.682 1.00 0.00 C ATOM 157 CZ TYR A 10 10.139 -16.757 18.782 1.00 0.00 C ATOM 158 OH TYR A 10 9.923 -18.076 19.111 1.00 0.00 O ATOM 0 H TYR A 10 9.963 -10.122 17.358 1.00 0.00 H new ATOM 0 HA TYR A 10 8.655 -12.812 17.710 1.00 0.00 H new ATOM 0 HB2 TYR A 10 11.127 -12.573 16.757 1.00 0.00 H new ATOM 0 HB3 TYR A 10 11.522 -12.193 18.421 1.00 0.00 H new ATOM 0 HD1 TYR A 10 9.610 -14.566 16.318 1.00 0.00 H new ATOM 0 HD2 TYR A 10 11.518 -13.979 20.078 1.00 0.00 H new ATOM 0 HE1 TYR A 10 9.213 -16.916 16.871 1.00 0.00 H new ATOM 0 HE2 TYR A 10 11.114 -16.338 20.631 1.00 0.00 H new ATOM 0 HH TYR A 10 10.287 -18.254 20.003 1.00 0.00 H new ATOM 168 N CYS A 11 7.993 -11.723 19.876 1.00 0.00 N ATOM 169 CA CYS A 11 7.735 -11.293 21.255 1.00 0.00 C ATOM 170 C CYS A 11 7.553 -12.439 22.227 1.00 0.00 C ATOM 171 O CYS A 11 6.837 -13.397 22.001 1.00 0.00 O ATOM 172 CB CYS A 11 6.502 -10.462 21.280 1.00 0.00 C ATOM 173 SG CYS A 11 6.476 -8.908 20.355 1.00 0.00 S ATOM 0 H CYS A 11 7.190 -12.099 19.371 1.00 0.00 H new ATOM 0 HA CYS A 11 8.615 -10.734 21.574 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.682 -11.078 20.912 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.283 -10.229 22.322 1.00 0.00 H new ATOM 178 N ASN A 12 8.222 -12.262 23.320 1.00 0.00 N ATOM 179 CA ASN A 12 8.197 -13.235 24.422 1.00 0.00 C ATOM 180 C ASN A 12 7.246 -12.499 25.341 1.00 0.00 C ATOM 181 O ASN A 12 7.641 -11.866 26.302 1.00 0.00 O ATOM 182 CB ASN A 12 9.561 -13.367 25.052 1.00 0.00 C ATOM 183 CG ASN A 12 9.479 -14.462 26.101 1.00 0.00 C ATOM 184 OD1 ASN A 12 8.648 -14.412 26.982 1.00 0.00 O ATOM 185 ND2 ASN A 12 10.289 -15.476 26.074 1.00 0.00 N ATOM 0 H ASN A 12 8.809 -11.447 23.497 1.00 0.00 H new ATOM 0 HA ASN A 12 7.915 -14.254 24.157 1.00 0.00 H new ATOM 0 HB2 ASN A 12 10.308 -13.614 24.298 1.00 0.00 H new ATOM 0 HB3 ASN A 12 9.866 -12.424 25.506 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.217 -16.206 26.783 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.998 -15.543 25.344 1.00 0.00 H new ATOM 192 N ARG A 13 5.996 -12.582 24.981 1.00 0.00 N ATOM 193 CA ARG A 13 4.972 -11.896 25.811 1.00 0.00 C ATOM 194 C ARG A 13 5.006 -12.429 27.231 1.00 0.00 C ATOM 195 O ARG A 13 4.773 -11.675 28.153 1.00 0.00 O ATOM 196 CB ARG A 13 3.578 -12.112 25.211 1.00 0.00 C ATOM 197 CG ARG A 13 3.393 -11.275 23.926 1.00 0.00 C ATOM 198 CD ARG A 13 3.487 -9.735 24.256 1.00 0.00 C ATOM 199 NE ARG A 13 3.039 -8.890 23.094 1.00 0.00 N ATOM 200 CZ ARG A 13 2.624 -9.434 21.994 1.00 0.00 C ATOM 201 NH1 ARG A 13 1.396 -9.843 21.960 1.00 0.00 N ATOM 202 NH2 ARG A 13 3.456 -9.539 21.009 1.00 0.00 N ATOM 0 H ARG A 13 5.645 -13.084 24.165 1.00 0.00 H new ATOM 0 HA ARG A 13 5.193 -10.829 25.827 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.435 -13.169 24.985 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.817 -11.837 25.941 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.156 -11.544 23.196 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.426 -11.499 23.474 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.872 -9.511 25.128 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.514 -9.480 24.517 1.00 0.00 H new ATOM 0 HE ARG A 13 3.062 -7.873 23.174 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.798 -9.731 22.779 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.026 -10.277 21.114 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.412 -9.198 21.110 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.156 -9.963 20.131 1.00 0.00 H new ATOM 216 N ARG A 14 5.294 -13.698 27.369 1.00 0.00 N ATOM 217 CA ARG A 14 5.345 -14.284 28.740 1.00 0.00 C ATOM 218 C ARG A 14 6.272 -13.407 29.596 1.00 0.00 C ATOM 219 O ARG A 14 5.903 -13.080 30.705 1.00 0.00 O ATOM 220 CB ARG A 14 5.852 -15.758 28.653 1.00 0.00 C ATOM 221 CG ARG A 14 5.485 -16.433 30.012 1.00 0.00 C ATOM 222 CD ARG A 14 5.366 -17.969 29.894 1.00 0.00 C ATOM 223 NE ARG A 14 6.683 -18.559 29.498 1.00 0.00 N ATOM 224 CZ ARG A 14 7.273 -19.384 30.307 1.00 0.00 C ATOM 225 NH1 ARG A 14 6.873 -20.620 30.325 1.00 0.00 N ATOM 226 NH2 ARG A 14 8.227 -18.913 31.051 1.00 0.00 N ATOM 0 H ARG A 14 5.493 -14.344 26.605 1.00 0.00 H new ATOM 0 HA ARG A 14 4.358 -14.305 29.201 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.382 -16.281 27.820 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.928 -15.789 28.482 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.244 -16.186 30.754 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.541 -16.025 30.374 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.042 -18.390 30.845 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.607 -18.227 29.156 1.00 0.00 H new ATOM 0 HE ARG A 14 7.111 -18.316 28.605 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.114 -20.919 29.713 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.318 -21.291 30.951 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.486 -17.929 30.985 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.717 -19.527 31.701 1.00 0.00 H new ATOM 240 N THR A 15 7.433 -13.045 29.110 1.00 0.00 N ATOM 241 CA THR A 15 8.315 -12.177 29.954 1.00 0.00 C ATOM 242 C THR A 15 8.330 -10.790 29.287 1.00 0.00 C ATOM 243 O THR A 15 9.337 -10.109 29.343 1.00 0.00 O ATOM 244 CB THR A 15 9.762 -12.763 30.003 1.00 0.00 C ATOM 245 OG1 THR A 15 10.316 -12.573 28.704 1.00 0.00 O ATOM 246 CG2 THR A 15 9.753 -14.262 30.175 1.00 0.00 C ATOM 0 H THR A 15 7.802 -13.302 28.194 1.00 0.00 H new ATOM 0 HA THR A 15 7.947 -12.120 30.978 1.00 0.00 H new ATOM 0 HB THR A 15 10.299 -12.284 30.822 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.230 -12.925 28.684 1.00 0.00 H new ATOM 0 HG21 THR A 15 10.778 -14.631 30.204 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.248 -14.518 31.106 1.00 0.00 H new ATOM 0 HG23 THR A 15 9.226 -14.721 29.339 1.00 0.00 H new ATOM 254 N GLY A 16 7.217 -10.442 28.683 1.00 0.00 N ATOM 255 CA GLY A 16 7.009 -9.135 27.968 1.00 0.00 C ATOM 256 C GLY A 16 8.303 -8.537 27.435 1.00 0.00 C ATOM 257 O GLY A 16 8.631 -7.393 27.683 1.00 0.00 O ATOM 0 H GLY A 16 6.396 -11.047 28.656 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.317 -9.286 27.140 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.540 -8.425 28.649 1.00 0.00 H new ATOM 261 N LYS A 17 8.994 -9.364 26.696 1.00 0.00 N ATOM 262 CA LYS A 17 10.285 -8.982 26.084 1.00 0.00 C ATOM 263 C LYS A 17 10.197 -9.358 24.625 1.00 0.00 C ATOM 264 O LYS A 17 10.041 -10.512 24.284 1.00 0.00 O ATOM 265 CB LYS A 17 11.374 -9.755 26.789 1.00 0.00 C ATOM 266 CG LYS A 17 12.756 -9.548 26.157 1.00 0.00 C ATOM 267 CD LYS A 17 13.804 -10.254 27.056 1.00 0.00 C ATOM 268 CE LYS A 17 15.195 -10.239 26.387 1.00 0.00 C ATOM 269 NZ LYS A 17 15.197 -11.080 25.146 1.00 0.00 N ATOM 0 H LYS A 17 8.700 -10.319 26.489 1.00 0.00 H new ATOM 0 HA LYS A 17 10.504 -7.918 26.174 1.00 0.00 H new ATOM 0 HB2 LYS A 17 11.409 -9.452 27.835 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.128 -10.817 26.773 1.00 0.00 H new ATOM 0 HG2 LYS A 17 12.779 -9.960 25.148 1.00 0.00 H new ATOM 0 HG3 LYS A 17 12.981 -8.485 26.072 1.00 0.00 H new ATOM 0 HD2 LYS A 17 13.855 -9.755 28.024 1.00 0.00 H new ATOM 0 HD3 LYS A 17 13.496 -11.283 27.243 1.00 0.00 H new ATOM 0 HE2 LYS A 17 15.473 -9.215 26.138 1.00 0.00 H new ATOM 0 HE3 LYS A 17 15.944 -10.612 27.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 15.976 -11.767 25.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 14.292 -11.587 25.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 15.324 -10.470 24.313 1.00 0.00 H new ATOM 283 N CYS A 18 10.291 -8.382 23.781 1.00 0.00 N ATOM 284 CA CYS A 18 10.218 -8.663 22.321 1.00 0.00 C ATOM 285 C CYS A 18 11.437 -8.156 21.583 1.00 0.00 C ATOM 286 O CYS A 18 12.060 -7.161 21.901 1.00 0.00 O ATOM 287 CB CYS A 18 8.994 -8.009 21.743 1.00 0.00 C ATOM 288 SG CYS A 18 8.432 -8.467 20.093 1.00 0.00 S ATOM 0 H CYS A 18 10.415 -7.401 24.032 1.00 0.00 H new ATOM 0 HA CYS A 18 10.172 -9.745 22.199 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.170 -8.195 22.431 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.170 -6.933 21.740 1.00 0.00 H new ATOM 293 N GLN A 19 11.678 -8.920 20.573 1.00 0.00 N ATOM 294 CA GLN A 19 12.812 -8.744 19.607 1.00 0.00 C ATOM 295 C GLN A 19 12.275 -8.963 18.180 1.00 0.00 C ATOM 296 O GLN A 19 11.083 -8.944 17.950 1.00 0.00 O ATOM 297 CB GLN A 19 13.939 -9.791 19.937 1.00 0.00 C ATOM 298 CG GLN A 19 15.226 -9.118 20.523 1.00 0.00 C ATOM 299 CD GLN A 19 15.071 -8.806 22.015 1.00 0.00 C ATOM 300 OE1 GLN A 19 15.507 -9.534 22.883 1.00 0.00 O ATOM 301 NE2 GLN A 19 14.444 -7.740 22.395 1.00 0.00 N ATOM 0 H GLN A 19 11.094 -9.726 20.352 1.00 0.00 H new ATOM 0 HA GLN A 19 13.233 -7.742 19.686 1.00 0.00 H new ATOM 0 HB2 GLN A 19 13.556 -10.520 20.651 1.00 0.00 H new ATOM 0 HB3 GLN A 19 14.199 -10.339 19.031 1.00 0.00 H new ATOM 0 HG2 GLN A 19 16.081 -9.778 20.376 1.00 0.00 H new ATOM 0 HG3 GLN A 19 15.436 -8.198 19.978 1.00 0.00 H new ATOM 0 HE21 GLN A 19 14.061 -7.099 21.700 1.00 0.00 H new ATOM 0 HE22 GLN A 19 14.333 -7.541 23.389 1.00 0.00 H new