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 :FLIP amide:sc= -0.449 F(o=-2.4,f=-0.85) USER MOD Set 1.2: A 15 THR OG1 : rot 180:sc= -0.396 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= 1.17 K(o=1.2,f=-0.029) USER MOD ----------------------------------------------------------------- ATOM 109 N ILE A 8 -14.472 3.293 -7.880 1.00 0.00 N ATOM 110 CA ILE A 8 -14.917 3.762 -9.230 1.00 0.00 C ATOM 111 C ILE A 8 -15.985 4.819 -9.107 1.00 0.00 C ATOM 112 O ILE A 8 -16.733 4.783 -8.159 1.00 0.00 O ATOM 113 CB ILE A 8 -15.483 2.542 -10.031 1.00 0.00 C ATOM 114 CG1 ILE A 8 -14.300 1.903 -10.798 1.00 0.00 C ATOM 115 CG2 ILE A 8 -16.655 2.840 -10.940 1.00 0.00 C ATOM 116 CD1 ILE A 8 -14.194 2.396 -12.223 1.00 0.00 C ATOM 0 HA ILE A 8 -14.063 4.195 -9.751 1.00 0.00 H new ATOM 0 HB ILE A 8 -15.916 1.848 -9.311 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -13.371 2.122 -10.272 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -14.417 0.819 -10.801 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -16.966 1.925 -11.445 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -17.485 3.228 -10.349 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -16.360 3.582 -11.682 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -13.347 1.915 -12.713 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -15.110 2.153 -12.761 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -14.048 3.476 -12.224 1.00 0.00 H new ATOM 128 N ILE A 9 -16.060 5.735 -10.023 1.00 0.00 N ATOM 129 CA ILE A 9 -17.125 6.746 -9.915 1.00 0.00 C ATOM 130 C ILE A 9 -18.121 6.132 -10.854 1.00 0.00 C ATOM 131 O ILE A 9 -17.840 5.678 -11.948 1.00 0.00 O ATOM 132 CB ILE A 9 -16.581 8.081 -10.394 1.00 0.00 C ATOM 133 CG1 ILE A 9 -16.116 8.839 -9.152 1.00 0.00 C ATOM 134 CG2 ILE A 9 -17.502 8.892 -11.274 1.00 0.00 C ATOM 135 CD1 ILE A 9 -17.276 9.533 -8.467 1.00 0.00 C ATOM 0 H ILE A 9 -15.439 5.824 -10.827 1.00 0.00 H new ATOM 0 HA ILE A 9 -17.532 6.958 -8.926 1.00 0.00 H new ATOM 0 HB ILE A 9 -15.752 7.888 -11.075 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -15.641 8.147 -8.457 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -15.363 9.575 -9.433 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -17.010 9.823 -11.555 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -17.742 8.323 -12.172 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.420 9.116 -10.731 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -16.914 10.064 -7.587 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -17.734 10.243 -9.156 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -18.016 8.792 -8.165 1.00 0.00 H new ATOM 147 N TYR A 10 -19.287 6.180 -10.328 1.00 0.00 N ATOM 148 CA TYR A 10 -20.475 5.643 -10.983 1.00 0.00 C ATOM 149 C TYR A 10 -21.458 6.781 -11.045 1.00 0.00 C ATOM 150 O TYR A 10 -22.144 7.087 -10.086 1.00 0.00 O ATOM 151 CB TYR A 10 -20.981 4.482 -10.132 1.00 0.00 C ATOM 152 CG TYR A 10 -21.793 3.630 -11.075 1.00 0.00 C ATOM 153 CD1 TYR A 10 -23.002 4.078 -11.565 1.00 0.00 C ATOM 154 CD2 TYR A 10 -21.293 2.408 -11.464 1.00 0.00 C ATOM 155 CE1 TYR A 10 -23.697 3.298 -12.447 1.00 0.00 C ATOM 156 CE2 TYR A 10 -21.991 1.632 -12.345 1.00 0.00 C ATOM 157 CZ TYR A 10 -23.190 2.084 -12.832 1.00 0.00 C ATOM 158 OH TYR A 10 -23.919 1.335 -13.726 1.00 0.00 O ATOM 0 H TYR A 10 -19.473 6.596 -9.415 1.00 0.00 H new ATOM 0 HA TYR A 10 -20.297 5.264 -11.990 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -20.153 3.917 -9.703 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -21.588 4.838 -9.300 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -23.396 5.035 -11.255 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -20.348 2.062 -11.072 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -24.644 3.638 -12.840 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -21.603 0.673 -12.654 1.00 0.00 H new ATOM 0 HH TYR A 10 -23.445 0.498 -13.915 1.00 0.00 H new ATOM 168 N CYS A 11 -21.516 7.403 -12.185 1.00 0.00 N ATOM 169 CA CYS A 11 -22.448 8.528 -12.334 1.00 0.00 C ATOM 170 C CYS A 11 -23.667 8.155 -13.157 1.00 0.00 C ATOM 171 O CYS A 11 -23.592 7.654 -14.264 1.00 0.00 O ATOM 172 CB CYS A 11 -21.703 9.623 -12.968 1.00 0.00 C ATOM 173 SG CYS A 11 -20.213 10.214 -12.138 1.00 0.00 S ATOM 0 H CYS A 11 -20.960 7.177 -13.009 1.00 0.00 H new ATOM 0 HA CYS A 11 -22.827 8.826 -11.357 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -21.423 9.302 -13.971 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -22.381 10.469 -13.082 1.00 0.00 H new ATOM 178 N ASN A 12 -24.774 8.467 -12.551 1.00 0.00 N ATOM 179 CA ASN A 12 -26.103 8.197 -13.143 1.00 0.00 C ATOM 180 C ASN A 12 -26.514 9.446 -13.898 1.00 0.00 C ATOM 181 O ASN A 12 -27.576 9.983 -13.666 1.00 0.00 O ATOM 182 CB ASN A 12 -27.079 7.876 -12.000 1.00 0.00 C ATOM 183 CG ASN A 12 -28.366 7.206 -12.481 1.00 0.00 C ATOM 184 OD1 ASN A 12 -28.857 7.457 -13.652 1.00 0.00 O flip ATOM 185 ND2 ASN A 12 -28.976 6.425 -11.782 1.00 0.00 N flip ATOM 0 H ASN A 12 -24.809 8.915 -11.635 1.00 0.00 H new ATOM 0 HA ASN A 12 -26.095 7.350 -13.829 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -26.584 7.224 -11.280 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -27.330 8.798 -11.475 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -28.629 6.195 -10.851 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -29.836 5.998 -12.125 1.00 0.00 H new ATOM 192 N ARG A 13 -25.632 9.859 -14.775 1.00 0.00 N ATOM 193 CA ARG A 13 -25.845 11.077 -15.639 1.00 0.00 C ATOM 194 C ARG A 13 -27.340 11.355 -15.908 1.00 0.00 C ATOM 195 O ARG A 13 -27.825 12.458 -15.756 1.00 0.00 O ATOM 196 CB ARG A 13 -25.109 10.874 -16.983 1.00 0.00 C ATOM 197 CG ARG A 13 -23.608 11.317 -16.971 1.00 0.00 C ATOM 198 CD ARG A 13 -22.735 10.581 -15.920 1.00 0.00 C ATOM 199 NE ARG A 13 -21.295 10.826 -16.299 1.00 0.00 N ATOM 200 CZ ARG A 13 -20.511 9.832 -16.622 1.00 0.00 C ATOM 201 NH1 ARG A 13 -20.995 8.953 -17.448 1.00 0.00 N ATOM 202 NH2 ARG A 13 -19.309 9.758 -16.123 1.00 0.00 N ATOM 0 H ARG A 13 -24.741 9.390 -14.937 1.00 0.00 H new ATOM 0 HA ARG A 13 -25.447 11.939 -15.104 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -25.162 9.820 -17.257 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -25.634 11.432 -17.759 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -23.184 11.149 -17.961 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -23.559 12.389 -16.781 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -22.940 10.956 -14.917 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -22.956 9.514 -15.913 1.00 0.00 H new ATOM 0 HE ARG A 13 -20.930 11.778 -16.303 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -21.943 9.060 -17.809 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -20.427 8.156 -17.735 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -18.979 10.477 -15.479 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -18.699 8.981 -16.376 1.00 0.00 H new ATOM 216 N ARG A 14 -28.004 10.297 -16.310 1.00 0.00 N ATOM 217 CA ARG A 14 -29.466 10.325 -16.632 1.00 0.00 C ATOM 218 C ARG A 14 -30.251 11.080 -15.549 1.00 0.00 C ATOM 219 O ARG A 14 -31.028 11.959 -15.847 1.00 0.00 O ATOM 220 CB ARG A 14 -29.959 8.865 -16.754 1.00 0.00 C ATOM 221 CG ARG A 14 -31.445 8.863 -17.180 1.00 0.00 C ATOM 222 CD ARG A 14 -31.928 7.419 -17.347 1.00 0.00 C ATOM 223 NE ARG A 14 -31.346 6.837 -18.604 1.00 0.00 N ATOM 224 CZ ARG A 14 -30.512 5.840 -18.554 1.00 0.00 C ATOM 225 NH1 ARG A 14 -30.949 4.700 -18.105 1.00 0.00 N ATOM 226 NH2 ARG A 14 -29.294 6.046 -18.958 1.00 0.00 N ATOM 0 H ARG A 14 -27.574 9.380 -16.432 1.00 0.00 H new ATOM 0 HA ARG A 14 -29.630 10.852 -17.572 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -29.358 8.326 -17.486 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -29.841 8.348 -15.802 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -32.049 9.375 -16.431 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -31.567 9.409 -18.116 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -31.629 6.822 -16.485 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -33.017 7.391 -17.391 1.00 0.00 H new ATOM 0 HE ARG A 14 -31.608 7.229 -19.508 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -31.920 4.608 -17.805 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -30.321 3.898 -18.053 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -29.019 6.967 -19.300 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -28.613 5.287 -18.933 1.00 0.00 H new ATOM 240 N THR A 15 -30.028 10.714 -14.321 1.00 0.00 N ATOM 241 CA THR A 15 -30.720 11.364 -13.177 1.00 0.00 C ATOM 242 C THR A 15 -29.642 12.143 -12.415 1.00 0.00 C ATOM 243 O THR A 15 -29.669 12.249 -11.204 1.00 0.00 O ATOM 244 CB THR A 15 -31.330 10.245 -12.343 1.00 0.00 C ATOM 245 OG1 THR A 15 -30.222 9.399 -12.062 1.00 0.00 O ATOM 246 CG2 THR A 15 -32.169 9.346 -13.216 1.00 0.00 C ATOM 0 H THR A 15 -29.379 9.973 -14.056 1.00 0.00 H new ATOM 0 HA THR A 15 -31.516 12.052 -13.462 1.00 0.00 H new ATOM 0 HB THR A 15 -31.892 10.657 -11.505 1.00 0.00 H new ATOM 0 HG1 THR A 15 -30.520 8.639 -11.520 1.00 0.00 H new ATOM 0 HG21 THR A 15 -32.600 8.549 -12.610 1.00 0.00 H new ATOM 0 HG22 THR A 15 -32.969 9.927 -13.674 1.00 0.00 H new ATOM 0 HG23 THR A 15 -31.545 8.911 -13.996 1.00 0.00 H new ATOM 254 N GLY A 16 -28.740 12.649 -13.215 1.00 0.00 N ATOM 255 CA GLY A 16 -27.556 13.460 -12.806 1.00 0.00 C ATOM 256 C GLY A 16 -27.157 13.321 -11.365 1.00 0.00 C ATOM 257 O GLY A 16 -27.044 14.301 -10.654 1.00 0.00 O ATOM 0 H GLY A 16 -28.787 12.517 -14.225 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -26.708 13.178 -13.431 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -27.766 14.510 -13.009 1.00 0.00 H new ATOM 261 N LYS A 17 -26.958 12.095 -10.971 1.00 0.00 N ATOM 262 CA LYS A 17 -26.557 11.859 -9.574 1.00 0.00 C ATOM 263 C LYS A 17 -25.479 10.808 -9.678 1.00 0.00 C ATOM 264 O LYS A 17 -25.671 9.748 -10.243 1.00 0.00 O ATOM 265 CB LYS A 17 -27.736 11.324 -8.735 1.00 0.00 C ATOM 266 CG LYS A 17 -27.442 11.710 -7.263 1.00 0.00 C ATOM 267 CD LYS A 17 -28.563 11.302 -6.259 1.00 0.00 C ATOM 268 CE LYS A 17 -28.535 9.786 -5.954 1.00 0.00 C ATOM 269 NZ LYS A 17 -29.585 9.437 -4.946 1.00 0.00 N ATOM 0 H LYS A 17 -27.056 11.263 -11.552 1.00 0.00 H new ATOM 0 HA LYS A 17 -26.223 12.773 -9.083 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -28.678 11.759 -9.069 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -27.828 10.243 -8.841 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -26.507 11.241 -6.956 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -27.292 12.788 -7.205 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -28.442 11.862 -5.332 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -29.536 11.572 -6.670 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -28.700 9.221 -6.871 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -27.552 9.502 -5.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -29.554 8.416 -4.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -29.410 9.963 -4.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -30.522 9.690 -5.319 1.00 0.00 H new ATOM 283 N CYS A 18 -24.349 11.134 -9.145 1.00 0.00 N ATOM 284 CA CYS A 18 -23.218 10.185 -9.170 1.00 0.00 C ATOM 285 C CYS A 18 -22.892 9.805 -7.754 1.00 0.00 C ATOM 286 O CYS A 18 -23.181 10.502 -6.799 1.00 0.00 O ATOM 287 CB CYS A 18 -22.008 10.832 -9.806 1.00 0.00 C ATOM 288 SG CYS A 18 -20.585 9.793 -10.197 1.00 0.00 S ATOM 0 H CYS A 18 -24.157 12.026 -8.688 1.00 0.00 H new ATOM 0 HA CYS A 18 -23.489 9.304 -9.751 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -22.334 11.310 -10.730 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -21.667 11.625 -9.140 1.00 0.00 H new ATOM 293 N GLN A 19 -22.298 8.662 -7.726 1.00 0.00 N ATOM 294 CA GLN A 19 -21.829 7.970 -6.489 1.00 0.00 C ATOM 295 C GLN A 19 -20.575 7.196 -6.924 1.00 0.00 C ATOM 296 O GLN A 19 -20.071 7.417 -8.008 1.00 0.00 O ATOM 297 CB GLN A 19 -22.916 7.013 -6.008 1.00 0.00 C ATOM 298 CG GLN A 19 -24.262 7.745 -5.701 1.00 0.00 C ATOM 299 CD GLN A 19 -24.214 8.484 -4.355 1.00 0.00 C ATOM 300 OE1 GLN A 19 -24.402 7.888 -3.320 1.00 0.00 O ATOM 301 NE2 GLN A 19 -23.973 9.760 -4.278 1.00 0.00 N ATOM 0 H GLN A 19 -22.100 8.132 -8.575 1.00 0.00 H new ATOM 0 HA GLN A 19 -21.613 8.656 -5.670 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -23.086 6.250 -6.767 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -22.572 6.499 -5.110 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -24.480 8.455 -6.498 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -25.076 7.020 -5.689 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -23.809 10.300 -5.128 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -23.948 10.220 -3.368 1.00 0.00 H new