USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 70 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 Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -102:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 138 N GLY A 18 -0.258 6.874 -4.882 1.00 13.23 N ATOM 139 CA GLY A 18 -0.922 5.984 -5.817 1.00 4.13 C ATOM 140 C GLY A 18 -1.405 6.705 -7.060 1.00 70.10 C ATOM 141 O GLY A 18 -1.147 7.895 -7.235 1.00 44.53 O ATOM 0 HA2 GLY A 18 -0.236 5.188 -6.106 1.00 4.13 H new ATOM 0 HA3 GLY A 18 -1.770 5.510 -5.323 1.00 4.13 H new ATOM 145 N SER A 19 -2.105 5.981 -7.928 1.00 72.15 N ATOM 146 CA SER A 19 -2.620 6.558 -9.164 1.00 41.21 C ATOM 147 C SER A 19 -3.829 5.775 -9.666 1.00 32.14 C ATOM 148 O SER A 19 -4.751 6.341 -10.252 1.00 54.42 O ATOM 149 CB SER A 19 -1.529 6.576 -10.236 1.00 15.53 C ATOM 150 OG SER A 19 -1.730 5.547 -11.188 1.00 62.43 O ATOM 0 H SER A 19 -2.328 4.994 -7.798 1.00 72.15 H new ATOM 0 HA SER A 19 -2.932 7.581 -8.956 1.00 41.21 H new ATOM 0 HB2 SER A 19 -1.524 7.544 -10.738 1.00 15.53 H new ATOM 0 HB3 SER A 19 -0.552 6.456 -9.767 1.00 15.53 H new ATOM 0 HG SER A 19 -1.020 5.582 -11.863 1.00 62.43 H new ATOM 156 N GLY A 20 -3.817 4.465 -9.434 1.00 53.50 N ATOM 157 CA GLY A 20 -4.916 3.624 -9.869 1.00 3.40 C ATOM 158 C GLY A 20 -5.138 2.439 -8.950 1.00 31.31 C ATOM 159 O GLY A 20 -5.980 2.490 -8.054 1.00 14.10 O ATOM 0 H GLY A 20 -3.065 3.972 -8.952 1.00 53.50 H new ATOM 0 HA2 GLY A 20 -5.828 4.219 -9.916 1.00 3.40 H new ATOM 0 HA3 GLY A 20 -4.717 3.265 -10.879 1.00 3.40 H new ATOM 163 N TRP A 21 -4.382 1.370 -9.174 1.00 23.53 N ATOM 164 CA TRP A 21 -4.503 0.166 -8.360 1.00 74.05 C ATOM 165 C TRP A 21 -4.171 0.459 -6.901 1.00 2.32 C ATOM 166 O TRP A 21 -4.635 -0.236 -5.996 1.00 2.24 O ATOM 167 CB TRP A 21 -3.579 -0.930 -8.894 1.00 32.35 C ATOM 168 CG TRP A 21 -2.344 -0.397 -9.554 1.00 40.20 C ATOM 169 CD1 TRP A 21 -1.543 0.612 -9.099 1.00 11.22 C ATOM 170 CD2 TRP A 21 -1.770 -0.842 -10.787 1.00 35.14 C ATOM 171 NE1 TRP A 21 -0.506 0.820 -9.976 1.00 52.41 N ATOM 172 CE2 TRP A 21 -0.621 -0.060 -11.019 1.00 21.52 C ATOM 173 CE3 TRP A 21 -2.113 -1.827 -11.717 1.00 33.42 C ATOM 174 CZ2 TRP A 21 0.183 -0.234 -12.143 1.00 64.11 C ATOM 175 CZ3 TRP A 21 -1.314 -1.999 -12.832 1.00 54.44 C ATOM 176 CH2 TRP A 21 -0.177 -1.205 -13.037 1.00 60.13 C ATOM 0 H TRP A 21 -3.680 1.312 -9.911 1.00 23.53 H new ATOM 0 HA TRP A 21 -5.536 -0.178 -8.417 1.00 74.05 H new ATOM 0 HB2 TRP A 21 -3.289 -1.584 -8.071 1.00 32.35 H new ATOM 0 HB3 TRP A 21 -4.129 -1.542 -9.609 1.00 32.35 H new ATOM 0 HD1 TRP A 21 -1.702 1.165 -8.185 1.00 11.22 H new ATOM 0 HE1 TRP A 21 0.231 1.517 -9.868 1.00 52.41 H new ATOM 0 HE3 TRP A 21 -2.987 -2.443 -11.567 1.00 33.42 H new ATOM 0 HZ2 TRP A 21 1.060 0.376 -12.303 1.00 64.11 H new ATOM 0 HZ3 TRP A 21 -1.570 -2.757 -13.557 1.00 54.44 H new ATOM 0 HH2 TRP A 21 0.427 -1.363 -13.918 1.00 60.13 H new ATOM 187 N LEU A 22 -3.367 1.493 -6.678 1.00 25.02 N ATOM 188 CA LEU A 22 -2.975 1.880 -5.327 1.00 11.21 C ATOM 189 C LEU A 22 -4.165 2.434 -4.551 1.00 13.21 C ATOM 190 O LEU A 22 -4.023 2.891 -3.417 1.00 61.21 O ATOM 191 CB LEU A 22 -1.856 2.921 -5.379 1.00 54.21 C ATOM 192 CG LEU A 22 -0.494 2.420 -5.861 1.00 30.13 C ATOM 193 CD1 LEU A 22 -0.430 0.902 -5.795 1.00 40.31 C ATOM 194 CD2 LEU A 22 -0.216 2.907 -7.276 1.00 44.13 C ATOM 0 H LEU A 22 -2.974 2.078 -7.415 1.00 25.02 H new ATOM 0 HA LEU A 22 -2.613 0.990 -4.812 1.00 11.21 H new ATOM 0 HB2 LEU A 22 -2.173 3.734 -6.032 1.00 54.21 H new ATOM 0 HB3 LEU A 22 -1.733 3.343 -4.382 1.00 54.21 H new ATOM 0 HG LEU A 22 0.274 2.824 -5.202 1.00 30.13 H new ATOM 0 HD11 LEU A 22 0.546 0.564 -6.142 1.00 40.31 H new ATOM 0 HD12 LEU A 22 -0.583 0.576 -4.766 1.00 40.31 H new ATOM 0 HD13 LEU A 22 -1.208 0.477 -6.430 1.00 40.31 H new ATOM 0 HD21 LEU A 22 0.757 2.541 -7.602 1.00 44.13 H new ATOM 0 HD22 LEU A 22 -0.988 2.533 -7.948 1.00 44.13 H new ATOM 0 HD23 LEU A 22 -0.218 3.997 -7.293 1.00 44.13 H new ATOM 206 N THR A 23 -5.341 2.389 -5.170 1.00 74.21 N ATOM 207 CA THR A 23 -6.557 2.884 -4.538 1.00 50.44 C ATOM 208 C THR A 23 -7.079 1.896 -3.500 1.00 41.20 C ATOM 209 O THR A 23 -8.229 1.983 -3.070 1.00 2.02 O ATOM 210 CB THR A 23 -7.661 3.153 -5.577 1.00 31.30 C ATOM 211 OG1 THR A 23 -7.874 1.985 -6.378 1.00 44.02 O ATOM 212 CG2 THR A 23 -7.290 4.327 -6.470 1.00 71.14 C ATOM 0 H THR A 23 -5.476 2.014 -6.109 1.00 74.21 H new ATOM 0 HA THR A 23 -6.298 3.821 -4.045 1.00 50.44 H new ATOM 0 HB THR A 23 -8.579 3.400 -5.044 1.00 31.30 H new ATOM 0 HG1 THR A 23 -7.433 2.099 -7.246 1.00 44.02 H new ATOM 0 HG21 THR A 23 -8.085 4.498 -7.196 1.00 71.14 H new ATOM 0 HG22 THR A 23 -7.158 5.221 -5.860 1.00 71.14 H new ATOM 0 HG23 THR A 23 -6.361 4.105 -6.995 1.00 71.14 H new ATOM 220 N GLY A 24 -6.227 0.957 -3.102 1.00 61.03 N ATOM 221 CA GLY A 24 -6.622 -0.034 -2.118 1.00 41.32 C ATOM 222 C GLY A 24 -6.533 -1.449 -2.652 1.00 14.10 C ATOM 223 O GLY A 24 -7.501 -2.207 -2.584 1.00 21.11 O ATOM 0 H GLY A 24 -5.270 0.865 -3.443 1.00 61.03 H new ATOM 0 HA2 GLY A 24 -5.986 0.059 -1.238 1.00 41.32 H new ATOM 0 HA3 GLY A 24 -7.644 0.166 -1.796 1.00 41.32 H new ATOM 227 N TRP A 25 -5.371 -1.806 -3.186 1.00 1.31 N ATOM 228 CA TRP A 25 -5.160 -3.140 -3.736 1.00 23.52 C ATOM 229 C TRP A 25 -3.896 -3.772 -3.166 1.00 41.34 C ATOM 230 O TRP A 25 -3.142 -4.434 -3.881 1.00 50.34 O ATOM 231 CB TRP A 25 -5.069 -3.077 -5.262 1.00 73.24 C ATOM 232 CG TRP A 25 -3.668 -2.907 -5.767 1.00 62.23 C ATOM 233 CD1 TRP A 25 -2.785 -1.925 -5.418 1.00 71.32 C ATOM 234 CD2 TRP A 25 -2.990 -3.741 -6.713 1.00 65.14 C ATOM 235 NE1 TRP A 25 -1.600 -2.099 -6.090 1.00 1.01 N ATOM 236 CE2 TRP A 25 -1.700 -3.206 -6.890 1.00 15.21 C ATOM 237 CE3 TRP A 25 -3.348 -4.889 -7.425 1.00 61.21 C ATOM 238 CZ2 TRP A 25 -0.769 -3.780 -7.752 1.00 74.41 C ATOM 239 CZ3 TRP A 25 -2.423 -5.457 -8.279 1.00 23.31 C ATOM 240 CH2 TRP A 25 -1.146 -4.904 -8.436 1.00 33.05 C ATOM 0 H TRP A 25 -4.560 -1.190 -3.250 1.00 1.31 H new ATOM 0 HA TRP A 25 -6.012 -3.759 -3.454 1.00 23.52 H new ATOM 0 HB2 TRP A 25 -5.491 -3.990 -5.682 1.00 73.24 H new ATOM 0 HB3 TRP A 25 -5.680 -2.249 -5.621 1.00 73.24 H new ATOM 0 HD1 TRP A 25 -2.989 -1.129 -4.717 1.00 71.32 H new ATOM 0 HE1 TRP A 25 -0.778 -1.500 -6.007 1.00 1.01 H new ATOM 0 HE3 TRP A 25 -4.330 -5.324 -7.310 1.00 61.21 H new ATOM 0 HZ2 TRP A 25 0.215 -3.353 -7.876 1.00 74.41 H new ATOM 0 HZ3 TRP A 25 -2.689 -6.343 -8.836 1.00 23.31 H new ATOM 0 HH2 TRP A 25 -0.445 -5.374 -9.110 1.00 33.05 H new ATOM 251 N LEU A 26 -3.667 -3.564 -1.873 1.00 25.21 N ATOM 252 CA LEU A 26 -2.493 -4.113 -1.205 1.00 52.30 C ATOM 253 C LEU A 26 -2.820 -4.514 0.230 1.00 35.14 C ATOM 254 O LEU A 26 -3.810 -4.073 0.813 1.00 52.12 O ATOM 255 CB LEU A 26 -1.352 -3.094 -1.215 1.00 44.13 C ATOM 256 CG LEU A 26 -1.750 -1.640 -0.955 1.00 61.32 C ATOM 257 CD1 LEU A 26 -2.353 -1.020 -2.206 1.00 72.01 C ATOM 258 CD2 LEU A 26 -2.727 -1.554 0.209 1.00 54.42 C ATOM 0 H LEU A 26 -4.280 -3.019 -1.267 1.00 25.21 H new ATOM 0 HA LEU A 26 -2.180 -5.004 -1.749 1.00 52.30 H new ATOM 0 HB2 LEU A 26 -0.620 -3.390 -0.463 1.00 44.13 H new ATOM 0 HB3 LEU A 26 -0.853 -3.146 -2.183 1.00 44.13 H new ATOM 0 HG LEU A 26 -0.853 -1.079 -0.692 1.00 61.32 H new ATOM 0 HD11 LEU A 26 -2.630 0.014 -2.002 1.00 72.01 H new ATOM 0 HD12 LEU A 26 -1.622 -1.047 -3.014 1.00 72.01 H new ATOM 0 HD13 LEU A 26 -3.240 -1.582 -2.500 1.00 72.01 H new ATOM 0 HD21 LEU A 26 -2.999 -0.512 0.380 1.00 54.42 H new ATOM 0 HD22 LEU A 26 -3.623 -2.129 -0.025 1.00 54.42 H new ATOM 0 HD23 LEU A 26 -2.260 -1.959 1.107 1.00 54.42 H new ATOM 270 N PRO A 27 -1.967 -5.369 0.815 1.00 20.43 N ATOM 271 CA PRO A 27 -2.143 -5.846 2.189 1.00 65.20 C ATOM 272 C PRO A 27 -1.902 -4.748 3.219 1.00 54.23 C ATOM 273 O PRO A 27 -1.838 -3.565 2.879 1.00 64.45 O ATOM 274 CB PRO A 27 -1.086 -6.945 2.322 1.00 43.41 C ATOM 275 CG PRO A 27 -0.040 -6.586 1.323 1.00 52.01 C ATOM 276 CD PRO A 27 -0.766 -5.935 0.179 1.00 10.04 C ATOM 0 HA PRO A 27 -3.161 -6.190 2.373 1.00 65.20 H new ATOM 0 HB2 PRO A 27 -0.675 -6.979 3.331 1.00 43.41 H new ATOM 0 HB3 PRO A 27 -1.509 -7.928 2.117 1.00 43.41 H new ATOM 0 HG2 PRO A 27 0.696 -5.908 1.755 1.00 52.01 H new ATOM 0 HG3 PRO A 27 0.501 -7.471 0.989 1.00 52.01 H new ATOM 0 HD2 PRO A 27 -0.160 -5.162 -0.294 1.00 10.04 H new ATOM 0 HD3 PRO A 27 -1.024 -6.657 -0.596 1.00 10.04 H new