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 -86:sc= 1.3 USER MOD ----------------------------------------------------------------- ATOM 138 N GLY A 18 -1.650 7.058 -4.868 1.00 25.54 N ATOM 139 CA GLY A 18 -2.345 6.140 -5.750 1.00 62.33 C ATOM 140 C GLY A 18 -2.896 6.828 -6.984 1.00 22.40 C ATOM 141 O GLY A 18 -2.813 8.049 -7.112 1.00 12.34 O ATOM 0 HA2 GLY A 18 -1.663 5.346 -6.054 1.00 62.33 H new ATOM 0 HA3 GLY A 18 -3.162 5.667 -5.206 1.00 62.33 H new ATOM 145 N SER A 19 -3.459 6.041 -7.896 1.00 5.21 N ATOM 146 CA SER A 19 -4.021 6.581 -9.129 1.00 31.15 C ATOM 147 C SER A 19 -5.138 5.685 -9.655 1.00 13.12 C ATOM 148 O SER A 19 -6.113 6.164 -10.233 1.00 21.02 O ATOM 149 CB SER A 19 -2.929 6.730 -10.190 1.00 11.24 C ATOM 150 OG SER A 19 -3.016 5.700 -11.158 1.00 63.13 O ATOM 0 H SER A 19 -3.538 5.028 -7.804 1.00 5.21 H new ATOM 0 HA SER A 19 -4.440 7.563 -8.909 1.00 31.15 H new ATOM 0 HB2 SER A 19 -3.021 7.700 -10.678 1.00 11.24 H new ATOM 0 HB3 SER A 19 -1.949 6.704 -9.714 1.00 11.24 H new ATOM 0 HG SER A 19 -2.309 5.818 -11.826 1.00 63.13 H new ATOM 156 N GLY A 20 -4.988 4.380 -9.449 1.00 3.04 N ATOM 157 CA GLY A 20 -5.991 3.437 -9.908 1.00 52.03 C ATOM 158 C GLY A 20 -6.087 2.214 -9.018 1.00 22.21 C ATOM 159 O GLY A 20 -6.936 2.150 -8.129 1.00 73.41 O ATOM 0 H GLY A 20 -4.190 3.959 -8.973 1.00 3.04 H new ATOM 0 HA2 GLY A 20 -6.961 3.933 -9.945 1.00 52.03 H new ATOM 0 HA3 GLY A 20 -5.753 3.125 -10.925 1.00 52.03 H new ATOM 163 N TRP A 21 -5.215 1.241 -9.256 1.00 62.40 N ATOM 164 CA TRP A 21 -5.206 0.012 -8.469 1.00 51.04 C ATOM 165 C TRP A 21 -4.903 0.306 -7.005 1.00 13.43 C ATOM 166 O TRP A 21 -5.290 -0.454 -6.116 1.00 4.42 O ATOM 167 CB TRP A 21 -4.175 -0.969 -9.030 1.00 53.25 C ATOM 168 CG TRP A 21 -3.004 -0.295 -9.677 1.00 53.31 C ATOM 169 CD1 TRP A 21 -2.313 0.783 -9.202 1.00 53.23 C ATOM 170 CD2 TRP A 21 -2.388 -0.652 -10.920 1.00 31.44 C ATOM 171 NE1 TRP A 21 -1.305 1.117 -10.074 1.00 5.12 N ATOM 172 CE2 TRP A 21 -1.329 0.251 -11.135 1.00 52.11 C ATOM 173 CE3 TRP A 21 -2.628 -1.648 -11.870 1.00 62.10 C ATOM 174 CZ2 TRP A 21 -0.514 0.186 -12.262 1.00 10.44 C ATOM 175 CZ3 TRP A 21 -1.817 -1.711 -12.988 1.00 32.35 C ATOM 176 CH2 TRP A 21 -0.770 -0.799 -13.175 1.00 70.25 C ATOM 0 H TRP A 21 -4.505 1.279 -9.987 1.00 62.40 H new ATOM 0 HA TRP A 21 -6.197 -0.438 -8.532 1.00 51.04 H new ATOM 0 HB2 TRP A 21 -3.817 -1.609 -8.224 1.00 53.25 H new ATOM 0 HB3 TRP A 21 -4.660 -1.617 -9.759 1.00 53.25 H new ATOM 0 HD1 TRP A 21 -2.527 1.297 -8.277 1.00 53.23 H new ATOM 0 HE1 TRP A 21 -0.646 1.885 -9.951 1.00 5.12 H new ATOM 0 HE3 TRP A 21 -3.432 -2.356 -11.734 1.00 62.10 H new ATOM 0 HZ2 TRP A 21 0.292 0.889 -12.410 1.00 10.44 H new ATOM 0 HZ3 TRP A 21 -1.994 -2.476 -13.730 1.00 32.35 H new ATOM 0 HH2 TRP A 21 -0.153 -0.876 -14.058 1.00 70.25 H new ATOM 187 N LEU A 22 -4.209 1.412 -6.759 1.00 53.31 N ATOM 188 CA LEU A 22 -3.855 1.807 -5.400 1.00 22.11 C ATOM 189 C LEU A 22 -5.094 2.216 -4.611 1.00 10.44 C ATOM 190 O LEU A 22 -4.997 2.662 -3.467 1.00 5.44 O ATOM 191 CB LEU A 22 -2.849 2.959 -5.429 1.00 55.32 C ATOM 192 CG LEU A 22 -1.448 2.616 -5.931 1.00 3.12 C ATOM 193 CD1 LEU A 22 -1.224 1.111 -5.901 1.00 51.02 C ATOM 194 CD2 LEU A 22 -1.235 3.161 -7.336 1.00 35.25 C ATOM 0 H LEU A 22 -3.880 2.051 -7.483 1.00 53.31 H new ATOM 0 HA LEU A 22 -3.400 0.949 -4.905 1.00 22.11 H new ATOM 0 HB2 LEU A 22 -3.254 3.752 -6.058 1.00 55.32 H new ATOM 0 HB3 LEU A 22 -2.762 3.364 -4.421 1.00 55.32 H new ATOM 0 HG LEU A 22 -0.721 3.085 -5.268 1.00 3.12 H new ATOM 0 HD11 LEU A 22 -0.221 0.885 -6.262 1.00 51.02 H new ATOM 0 HD12 LEU A 22 -1.332 0.747 -4.879 1.00 51.02 H new ATOM 0 HD13 LEU A 22 -1.958 0.621 -6.540 1.00 51.02 H new ATOM 0 HD21 LEU A 22 -0.231 2.907 -7.677 1.00 35.25 H new ATOM 0 HD22 LEU A 22 -1.969 2.722 -8.012 1.00 35.25 H new ATOM 0 HD23 LEU A 22 -1.352 4.245 -7.327 1.00 35.25 H new ATOM 206 N THR A 23 -6.261 2.061 -5.228 1.00 73.12 N ATOM 207 CA THR A 23 -7.520 2.414 -4.583 1.00 64.23 C ATOM 208 C THR A 23 -7.929 1.358 -3.564 1.00 23.35 C ATOM 209 O THR A 23 -9.079 1.316 -3.127 1.00 23.31 O ATOM 210 CB THR A 23 -8.651 2.581 -5.615 1.00 62.54 C ATOM 211 OG1 THR A 23 -8.743 1.411 -6.436 1.00 24.13 O ATOM 212 CG2 THR A 23 -8.410 3.802 -6.489 1.00 73.02 C ATOM 0 H THR A 23 -6.361 1.693 -6.174 1.00 73.12 H new ATOM 0 HA THR A 23 -7.360 3.364 -4.073 1.00 64.23 H new ATOM 0 HB THR A 23 -9.588 2.719 -5.075 1.00 62.54 H new ATOM 0 HG1 THR A 23 -8.121 1.490 -7.190 1.00 24.13 H new ATOM 0 HG21 THR A 23 -9.222 3.899 -7.210 1.00 73.02 H new ATOM 0 HG22 THR A 23 -8.371 4.694 -5.864 1.00 73.02 H new ATOM 0 HG23 THR A 23 -7.465 3.689 -7.020 1.00 73.02 H new ATOM 220 N GLY A 24 -6.980 0.507 -3.185 1.00 22.50 N ATOM 221 CA GLY A 24 -7.262 -0.537 -2.218 1.00 31.32 C ATOM 222 C GLY A 24 -7.031 -1.926 -2.780 1.00 11.24 C ATOM 223 O GLY A 24 -7.911 -2.784 -2.713 1.00 44.04 O ATOM 0 H GLY A 24 -6.021 0.522 -3.531 1.00 22.50 H new ATOM 0 HA2 GLY A 24 -6.632 -0.394 -1.340 1.00 31.32 H new ATOM 0 HA3 GLY A 24 -8.296 -0.450 -1.886 1.00 31.32 H new ATOM 227 N TRP A 25 -5.845 -2.148 -3.335 1.00 12.10 N ATOM 228 CA TRP A 25 -5.501 -3.442 -3.913 1.00 33.43 C ATOM 229 C TRP A 25 -4.175 -3.950 -3.359 1.00 34.35 C ATOM 230 O TRP A 25 -3.362 -4.518 -4.089 1.00 0.15 O ATOM 231 CB TRP A 25 -5.426 -3.340 -5.436 1.00 41.23 C ATOM 232 CG TRP A 25 -4.052 -3.014 -5.942 1.00 74.44 C ATOM 233 CD1 TRP A 25 -3.275 -1.954 -5.576 1.00 51.12 C ATOM 234 CD2 TRP A 25 -3.298 -3.754 -6.908 1.00 72.11 C ATOM 235 NE1 TRP A 25 -2.082 -1.989 -6.256 1.00 1.22 N ATOM 236 CE2 TRP A 25 -2.071 -3.084 -7.079 1.00 43.20 C ATOM 237 CE3 TRP A 25 -3.538 -4.918 -7.645 1.00 11.45 C ATOM 238 CZ2 TRP A 25 -1.089 -3.540 -7.956 1.00 73.32 C ATOM 239 CZ3 TRP A 25 -2.563 -5.369 -8.514 1.00 55.45 C ATOM 240 CH2 TRP A 25 -1.352 -4.682 -8.663 1.00 43.12 C ATOM 0 H TRP A 25 -5.105 -1.449 -3.397 1.00 12.10 H new ATOM 0 HA TRP A 25 -6.282 -4.152 -3.642 1.00 33.43 H new ATOM 0 HB2 TRP A 25 -5.752 -4.284 -5.873 1.00 41.23 H new ATOM 0 HB3 TRP A 25 -6.122 -2.574 -5.777 1.00 41.23 H new ATOM 0 HD1 TRP A 25 -3.556 -1.199 -4.857 1.00 51.12 H new ATOM 0 HE1 TRP A 25 -1.327 -1.310 -6.163 1.00 1.22 H new ATOM 0 HE3 TRP A 25 -4.469 -5.455 -7.537 1.00 11.45 H new ATOM 0 HZ2 TRP A 25 -0.154 -3.012 -8.074 1.00 73.32 H new ATOM 0 HZ3 TRP A 25 -2.738 -6.267 -9.088 1.00 55.45 H new ATOM 0 HH2 TRP A 25 -0.610 -5.061 -9.350 1.00 43.12 H new ATOM 251 N LEU A 26 -3.962 -3.744 -2.063 1.00 33.12 N ATOM 252 CA LEU A 26 -2.733 -4.182 -1.411 1.00 24.01 C ATOM 253 C LEU A 26 -3.009 -4.642 0.017 1.00 73.21 C ATOM 254 O LEU A 26 -4.036 -4.317 0.612 1.00 10.25 O ATOM 255 CB LEU A 26 -1.704 -3.050 -1.404 1.00 31.44 C ATOM 256 CG LEU A 26 -2.248 -1.651 -1.115 1.00 1.13 C ATOM 257 CD1 LEU A 26 -2.922 -1.074 -2.349 1.00 64.32 C ATOM 258 CD2 LEU A 26 -3.218 -1.688 0.058 1.00 71.03 C ATOM 0 H LEU A 26 -4.624 -3.277 -1.444 1.00 33.12 H new ATOM 0 HA LEU A 26 -2.333 -5.025 -1.974 1.00 24.01 H new ATOM 0 HB2 LEU A 26 -0.942 -3.283 -0.660 1.00 31.44 H new ATOM 0 HB3 LEU A 26 -1.207 -3.032 -2.374 1.00 31.44 H new ATOM 0 HG LEU A 26 -1.412 -1.005 -0.849 1.00 1.13 H new ATOM 0 HD11 LEU A 26 -3.303 -0.078 -2.123 1.00 64.32 H new ATOM 0 HD12 LEU A 26 -2.199 -1.011 -3.162 1.00 64.32 H new ATOM 0 HD13 LEU A 26 -3.748 -1.719 -2.648 1.00 64.32 H new ATOM 0 HD21 LEU A 26 -3.595 -0.684 0.250 1.00 71.03 H new ATOM 0 HD22 LEU A 26 -4.051 -2.350 -0.180 1.00 71.03 H new ATOM 0 HD23 LEU A 26 -2.703 -2.057 0.945 1.00 71.03 H new ATOM 270 N PRO A 27 -2.070 -5.416 0.582 1.00 31.14 N ATOM 271 CA PRO A 27 -2.188 -5.935 1.948 1.00 33.12 C ATOM 272 C PRO A 27 -2.055 -4.837 2.999 1.00 65.43 C ATOM 273 O PRO A 27 -2.130 -3.649 2.683 1.00 14.25 O ATOM 274 CB PRO A 27 -1.022 -6.921 2.054 1.00 34.40 C ATOM 275 CG PRO A 27 -0.025 -6.438 1.059 1.00 11.54 C ATOM 276 CD PRO A 27 -0.820 -5.842 -0.069 1.00 63.51 C ATOM 0 HA PRO A 27 -3.164 -6.386 2.130 1.00 33.12 H new ATOM 0 HB2 PRO A 27 -0.603 -6.932 3.060 1.00 34.40 H new ATOM 0 HB3 PRO A 27 -1.343 -7.939 1.831 1.00 34.40 H new ATOM 0 HG2 PRO A 27 0.640 -5.697 1.502 1.00 11.54 H new ATOM 0 HG3 PRO A 27 0.601 -7.257 0.705 1.00 11.54 H new ATOM 0 HD2 PRO A 27 -0.299 -5.001 -0.527 1.00 63.51 H new ATOM 0 HD3 PRO A 27 -1.006 -6.570 -0.858 1.00 63.51 H new