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= 0.782 X(o=1.8,f=1.6) USER MOD Set 1.2: A 15 THR OG1 : rot 170:sc= 1.03 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= 0.0834 X(o=0.083,f=-0.024) USER MOD ----------------------------------------------------------------- ATOM 109 N ILE A 8 -9.066 -11.417 6.111 1.00 0.00 N ATOM 110 CA ILE A 8 -10.373 -11.482 6.811 1.00 0.00 C ATOM 111 C ILE A 8 -10.266 -10.907 8.195 1.00 0.00 C ATOM 112 O ILE A 8 -9.296 -11.147 8.877 1.00 0.00 O ATOM 113 CB ILE A 8 -10.802 -12.960 6.869 1.00 0.00 C ATOM 114 CG1 ILE A 8 -11.494 -13.264 5.533 1.00 0.00 C ATOM 115 CG2 ILE A 8 -11.650 -13.339 8.064 1.00 0.00 C ATOM 116 CD1 ILE A 8 -12.966 -12.925 5.558 1.00 0.00 C ATOM 0 HA ILE A 8 -11.116 -10.893 6.273 1.00 0.00 H new ATOM 0 HB ILE A 8 -9.916 -13.578 7.012 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -11.007 -12.699 4.738 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -11.371 -14.321 5.295 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -11.899 -14.399 8.012 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -11.095 -13.141 8.981 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -12.567 -12.750 8.061 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -13.410 -13.158 4.590 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -13.461 -13.509 6.334 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -13.091 -11.863 5.768 1.00 0.00 H new ATOM 128 N ILE A 9 -11.235 -10.148 8.611 1.00 0.00 N ATOM 129 CA ILE A 9 -11.142 -9.612 9.976 1.00 0.00 C ATOM 130 C ILE A 9 -11.904 -10.705 10.675 1.00 0.00 C ATOM 131 O ILE A 9 -12.942 -11.182 10.257 1.00 0.00 O ATOM 132 CB ILE A 9 -11.863 -8.278 10.048 1.00 0.00 C ATOM 133 CG1 ILE A 9 -10.846 -7.153 9.904 1.00 0.00 C ATOM 134 CG2 ILE A 9 -12.779 -8.089 11.236 1.00 0.00 C ATOM 135 CD1 ILE A 9 -10.118 -6.894 11.206 1.00 0.00 C ATOM 0 H ILE A 9 -12.063 -9.885 8.077 1.00 0.00 H new ATOM 0 HA ILE A 9 -10.147 -9.410 10.373 1.00 0.00 H new ATOM 0 HB ILE A 9 -12.561 -8.258 9.211 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -10.125 -7.410 9.128 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -11.352 -6.243 9.581 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -13.241 -7.103 11.186 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -13.555 -8.854 11.222 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -12.202 -8.173 12.157 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -9.400 -6.086 11.067 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -10.837 -6.613 11.975 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -9.592 -7.797 11.515 1.00 0.00 H new ATOM 147 N TYR A 10 -11.308 -11.041 11.756 1.00 0.00 N ATOM 148 CA TYR A 10 -11.829 -12.095 12.632 1.00 0.00 C ATOM 149 C TYR A 10 -12.022 -11.435 13.977 1.00 0.00 C ATOM 150 O TYR A 10 -11.092 -11.366 14.762 1.00 0.00 O ATOM 151 CB TYR A 10 -10.789 -13.206 12.680 1.00 0.00 C ATOM 152 CG TYR A 10 -11.523 -14.468 13.062 1.00 0.00 C ATOM 153 CD1 TYR A 10 -12.349 -15.055 12.128 1.00 0.00 C ATOM 154 CD2 TYR A 10 -11.391 -15.019 14.316 1.00 0.00 C ATOM 155 CE1 TYR A 10 -13.045 -16.187 12.444 1.00 0.00 C ATOM 156 CE2 TYR A 10 -12.092 -16.158 14.630 1.00 0.00 C ATOM 157 CZ TYR A 10 -12.917 -16.736 13.691 1.00 0.00 C ATOM 158 OH TYR A 10 -13.627 -17.870 14.009 1.00 0.00 O ATOM 0 H TYR A 10 -10.443 -10.611 12.085 1.00 0.00 H new ATOM 0 HA TYR A 10 -12.769 -12.535 12.297 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -10.299 -13.320 11.713 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -10.010 -12.976 13.407 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -12.446 -14.619 11.145 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.742 -14.560 15.047 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -13.693 -16.647 11.713 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.996 -16.599 15.611 1.00 0.00 H new ATOM 0 HH TYR A 10 -13.425 -18.134 14.931 1.00 0.00 H new ATOM 168 N CYS A 11 -13.202 -10.948 14.248 1.00 0.00 N ATOM 169 CA CYS A 11 -13.385 -10.304 15.557 1.00 0.00 C ATOM 170 C CYS A 11 -14.025 -11.260 16.523 1.00 0.00 C ATOM 171 O CYS A 11 -15.017 -11.901 16.237 1.00 0.00 O ATOM 172 CB CYS A 11 -14.245 -9.114 15.393 1.00 0.00 C ATOM 173 SG CYS A 11 -13.612 -7.761 14.375 1.00 0.00 S ATOM 0 H CYS A 11 -14.017 -10.971 13.635 1.00 0.00 H new ATOM 0 HA CYS A 11 -12.413 -10.008 15.951 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -15.193 -9.441 14.966 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -14.461 -8.716 16.384 1.00 0.00 H new ATOM 178 N ASN A 12 -13.416 -11.291 17.667 1.00 0.00 N ATOM 179 CA ASN A 12 -13.879 -12.166 18.761 1.00 0.00 C ATOM 180 C ASN A 12 -14.630 -11.254 19.692 1.00 0.00 C ATOM 181 O ASN A 12 -14.262 -11.019 20.828 1.00 0.00 O ATOM 182 CB ASN A 12 -12.697 -12.784 19.465 1.00 0.00 C ATOM 183 CG ASN A 12 -13.224 -14.014 20.183 1.00 0.00 C ATOM 184 OD1 ASN A 12 -13.799 -14.893 19.578 1.00 0.00 O ATOM 185 ND2 ASN A 12 -13.080 -14.163 21.461 1.00 0.00 N ATOM 0 H ASN A 12 -12.595 -10.730 17.892 1.00 0.00 H new ATOM 0 HA ASN A 12 -14.501 -12.987 18.403 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -11.918 -13.054 18.752 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -12.254 -12.082 20.171 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -13.445 -14.997 21.922 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -12.602 -13.446 22.007 1.00 0.00 H new ATOM 192 N ARG A 13 -15.683 -10.752 19.109 1.00 0.00 N ATOM 193 CA ARG A 13 -16.618 -9.816 19.796 1.00 0.00 C ATOM 194 C ARG A 13 -16.774 -10.192 21.270 1.00 0.00 C ATOM 195 O ARG A 13 -16.735 -9.345 22.141 1.00 0.00 O ATOM 196 CB ARG A 13 -17.975 -9.872 19.071 1.00 0.00 C ATOM 197 CG ARG A 13 -17.815 -9.529 17.558 1.00 0.00 C ATOM 198 CD ARG A 13 -17.207 -8.121 17.345 1.00 0.00 C ATOM 199 NE ARG A 13 -18.020 -7.151 18.144 1.00 0.00 N ATOM 200 CZ ARG A 13 -17.444 -6.297 18.936 1.00 0.00 C ATOM 201 NH1 ARG A 13 -17.064 -5.174 18.406 1.00 0.00 N ATOM 202 NH2 ARG A 13 -17.283 -6.611 20.190 1.00 0.00 N ATOM 0 H ARG A 13 -15.943 -10.961 18.145 1.00 0.00 H new ATOM 0 HA ARG A 13 -16.221 -8.802 19.760 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -18.408 -10.867 19.178 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -18.669 -9.171 19.535 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -17.178 -10.275 17.082 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -18.788 -9.582 17.069 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -16.165 -8.102 17.664 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -17.221 -7.854 16.288 1.00 0.00 H new ATOM 0 HE ARG A 13 -19.037 -7.160 18.066 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -17.223 -4.999 17.414 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -16.606 -4.467 18.982 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -17.607 -7.515 20.535 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -16.833 -5.953 20.827 1.00 0.00 H new ATOM 216 N ARG A 14 -16.948 -11.474 21.452 1.00 0.00 N ATOM 217 CA ARG A 14 -17.123 -12.084 22.801 1.00 0.00 C ATOM 218 C ARG A 14 -16.100 -11.567 23.808 1.00 0.00 C ATOM 219 O ARG A 14 -16.458 -11.192 24.903 1.00 0.00 O ATOM 220 CB ARG A 14 -16.992 -13.601 22.676 1.00 0.00 C ATOM 221 CG ARG A 14 -18.220 -14.157 21.924 1.00 0.00 C ATOM 222 CD ARG A 14 -18.019 -15.658 21.678 1.00 0.00 C ATOM 223 NE ARG A 14 -17.759 -16.338 22.992 1.00 0.00 N ATOM 224 CZ ARG A 14 -18.578 -17.245 23.424 1.00 0.00 C ATOM 225 NH1 ARG A 14 -18.415 -18.457 22.995 1.00 0.00 N ATOM 226 NH2 ARG A 14 -19.507 -16.886 24.255 1.00 0.00 N ATOM 0 H ARG A 14 -16.977 -12.149 20.688 1.00 0.00 H new ATOM 0 HA ARG A 14 -18.110 -11.807 23.170 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -16.077 -13.856 22.141 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -16.920 -14.054 23.665 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -19.126 -13.989 22.507 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -18.349 -13.634 20.976 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -18.903 -16.083 21.202 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -17.182 -15.819 20.998 1.00 0.00 H new ATOM 0 HE ARG A 14 -16.939 -16.086 23.544 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -17.662 -18.669 22.340 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -19.039 -19.199 23.312 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -19.578 -15.912 24.551 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -20.166 -17.577 24.612 1.00 0.00 H new ATOM 240 N THR A 15 -14.856 -11.562 23.423 1.00 0.00 N ATOM 241 CA THR A 15 -13.795 -11.074 24.352 1.00 0.00 C ATOM 242 C THR A 15 -13.200 -9.840 23.674 1.00 0.00 C ATOM 243 O THR A 15 -12.010 -9.596 23.763 1.00 0.00 O ATOM 244 CB THR A 15 -12.744 -12.193 24.525 1.00 0.00 C ATOM 245 OG1 THR A 15 -12.116 -12.315 23.256 1.00 0.00 O ATOM 246 CG2 THR A 15 -13.406 -13.540 24.681 1.00 0.00 C ATOM 0 H THR A 15 -14.526 -11.873 22.509 1.00 0.00 H new ATOM 0 HA THR A 15 -14.168 -10.820 25.344 1.00 0.00 H new ATOM 0 HB THR A 15 -12.105 -11.953 25.375 1.00 0.00 H new ATOM 0 HG1 THR A 15 -11.330 -12.895 23.335 1.00 0.00 H new ATOM 0 HG21 THR A 15 -12.643 -14.309 24.801 1.00 0.00 H new ATOM 0 HG22 THR A 15 -14.051 -13.529 25.560 1.00 0.00 H new ATOM 0 HG23 THR A 15 -14.003 -13.757 23.795 1.00 0.00 H new ATOM 254 N GLY A 16 -14.100 -9.144 23.022 1.00 0.00 N ATOM 255 CA GLY A 16 -13.846 -7.887 22.252 1.00 0.00 C ATOM 256 C GLY A 16 -12.420 -7.749 21.795 1.00 0.00 C ATOM 257 O GLY A 16 -11.768 -6.755 22.050 1.00 0.00 O ATOM 0 H GLY A 16 -15.080 -9.425 22.994 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -14.503 -7.862 21.383 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -14.106 -7.030 22.873 1.00 0.00 H new ATOM 261 N LYS A 17 -11.975 -8.769 21.114 1.00 0.00 N ATOM 262 CA LYS A 17 -10.589 -8.759 20.608 1.00 0.00 C ATOM 263 C LYS A 17 -10.708 -9.235 19.176 1.00 0.00 C ATOM 264 O LYS A 17 -11.225 -10.302 18.916 1.00 0.00 O ATOM 265 CB LYS A 17 -9.755 -9.718 21.450 1.00 0.00 C ATOM 266 CG LYS A 17 -8.266 -9.372 21.332 1.00 0.00 C ATOM 267 CD LYS A 17 -7.454 -10.220 22.359 1.00 0.00 C ATOM 268 CE LYS A 17 -5.981 -9.741 22.361 1.00 0.00 C ATOM 269 NZ LYS A 17 -5.151 -10.507 23.352 1.00 0.00 N ATOM 0 H LYS A 17 -12.516 -9.604 20.890 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.106 -7.783 20.660 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -10.067 -9.662 22.493 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -9.924 -10.743 21.121 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -7.914 -9.572 20.320 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.112 -8.309 21.519 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.884 -10.117 23.355 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.505 -11.277 22.098 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.558 -9.859 21.363 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.944 -8.678 22.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.171 -10.160 23.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.540 -10.374 24.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.166 -11.518 23.110 1.00 0.00 H new ATOM 283 N CYS A 18 -10.248 -8.424 18.283 1.00 0.00 N ATOM 284 CA CYS A 18 -10.288 -8.758 16.838 1.00 0.00 C ATOM 285 C CYS A 18 -8.870 -8.775 16.304 1.00 0.00 C ATOM 286 O CYS A 18 -7.902 -8.483 16.985 1.00 0.00 O ATOM 287 CB CYS A 18 -11.111 -7.699 16.087 1.00 0.00 C ATOM 288 SG CYS A 18 -11.612 -8.059 14.390 1.00 0.00 S ATOM 0 H CYS A 18 -9.833 -7.517 18.496 1.00 0.00 H new ATOM 0 HA CYS A 18 -10.750 -9.735 16.694 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -12.013 -7.504 16.667 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.534 -6.774 16.075 1.00 0.00 H new ATOM 293 N GLN A 19 -8.798 -9.120 15.052 1.00 0.00 N ATOM 294 CA GLN A 19 -7.483 -9.202 14.323 1.00 0.00 C ATOM 295 C GLN A 19 -7.772 -9.651 12.886 1.00 0.00 C ATOM 296 O GLN A 19 -8.903 -9.908 12.526 1.00 0.00 O ATOM 297 CB GLN A 19 -6.564 -10.247 14.998 1.00 0.00 C ATOM 298 CG GLN A 19 -5.043 -10.095 14.700 1.00 0.00 C ATOM 299 CD GLN A 19 -4.439 -8.841 15.351 1.00 0.00 C ATOM 300 OE1 GLN A 19 -3.318 -8.474 15.073 1.00 0.00 O ATOM 301 NE2 GLN A 19 -5.103 -8.137 16.221 1.00 0.00 N ATOM 0 H GLN A 19 -9.609 -9.356 14.481 1.00 0.00 H new ATOM 0 HA GLN A 19 -6.987 -8.232 14.341 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -6.712 -10.193 16.077 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -6.881 -11.241 14.682 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -4.515 -10.978 15.061 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -4.890 -10.050 13.622 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -6.050 -8.411 16.483 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -4.677 -7.311 16.641 1.00 0.00 H new