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= -0.147 USER MOD Single : A 23 THR OG1 : rot -89:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 138 N GLY A 18 -0.165 5.565 -7.187 1.00 32.24 N ATOM 139 CA GLY A 18 -0.953 4.579 -7.903 1.00 51.33 C ATOM 140 C GLY A 18 -1.481 5.103 -9.223 1.00 4.42 C ATOM 141 O GLY A 18 -1.141 6.211 -9.638 1.00 2.11 O ATOM 0 HA2 GLY A 18 -0.343 3.694 -8.085 1.00 51.33 H new ATOM 0 HA3 GLY A 18 -1.790 4.266 -7.279 1.00 51.33 H new ATOM 145 N SER A 19 -2.314 4.307 -9.884 1.00 54.43 N ATOM 146 CA SER A 19 -2.885 4.696 -11.169 1.00 44.45 C ATOM 147 C SER A 19 -4.190 3.950 -11.430 1.00 44.23 C ATOM 148 O SER A 19 -5.108 4.482 -12.052 1.00 23.43 O ATOM 149 CB SER A 19 -1.891 4.418 -12.298 1.00 3.11 C ATOM 150 OG SER A 19 -0.703 5.172 -12.127 1.00 71.51 O ATOM 0 H SER A 19 -2.609 3.389 -9.552 1.00 54.43 H new ATOM 0 HA SER A 19 -3.097 5.765 -11.137 1.00 44.45 H new ATOM 0 HB2 SER A 19 -1.651 3.355 -12.322 1.00 3.11 H new ATOM 0 HB3 SER A 19 -2.347 4.664 -13.257 1.00 3.11 H new ATOM 0 HG SER A 19 -0.083 4.976 -12.860 1.00 71.51 H new ATOM 156 N GLY A 20 -4.265 2.713 -10.948 1.00 40.03 N ATOM 157 CA GLY A 20 -5.460 1.912 -11.139 1.00 2.14 C ATOM 158 C GLY A 20 -5.687 0.929 -10.008 1.00 43.05 C ATOM 159 O GLY A 20 -6.430 1.213 -9.069 1.00 11.33 O ATOM 0 H GLY A 20 -3.519 2.251 -10.428 1.00 40.03 H new ATOM 0 HA2 GLY A 20 -6.325 2.570 -11.223 1.00 2.14 H new ATOM 0 HA3 GLY A 20 -5.382 1.367 -12.080 1.00 2.14 H new ATOM 163 N TRP A 21 -5.047 -0.231 -10.099 1.00 24.54 N ATOM 164 CA TRP A 21 -5.184 -1.261 -9.075 1.00 72.40 C ATOM 165 C TRP A 21 -4.708 -0.749 -7.721 1.00 25.12 C ATOM 166 O TRP A 21 -5.145 -1.232 -6.675 1.00 21.12 O ATOM 167 CB TRP A 21 -4.393 -2.509 -9.469 1.00 13.41 C ATOM 168 CG TRP A 21 -3.182 -2.206 -10.301 1.00 65.14 C ATOM 169 CD1 TRP A 21 -2.272 -1.210 -10.091 1.00 32.34 C ATOM 170 CD2 TRP A 21 -2.752 -2.906 -11.474 1.00 3.24 C ATOM 171 NE1 TRP A 21 -1.303 -1.247 -11.064 1.00 75.41 N ATOM 172 CE2 TRP A 21 -1.575 -2.278 -11.924 1.00 54.21 C ATOM 173 CE3 TRP A 21 -3.247 -4.001 -12.187 1.00 1.14 C ATOM 174 CZ2 TRP A 21 -0.886 -2.712 -13.055 1.00 3.23 C ATOM 175 CZ3 TRP A 21 -2.564 -4.429 -13.310 1.00 51.42 C ATOM 176 CH2 TRP A 21 -1.393 -3.785 -13.734 1.00 63.11 C ATOM 0 H TRP A 21 -4.429 -0.482 -10.870 1.00 24.54 H new ATOM 0 HA TRP A 21 -6.240 -1.519 -8.994 1.00 72.40 H new ATOM 0 HB2 TRP A 21 -4.082 -3.034 -8.566 1.00 13.41 H new ATOM 0 HB3 TRP A 21 -5.045 -3.185 -10.022 1.00 13.41 H new ATOM 0 HD1 TRP A 21 -2.309 -0.498 -9.280 1.00 32.34 H new ATOM 0 HE1 TRP A 21 -0.510 -0.610 -11.135 1.00 75.41 H new ATOM 0 HE3 TRP A 21 -4.147 -4.504 -11.866 1.00 1.14 H new ATOM 0 HZ2 TRP A 21 0.017 -2.218 -13.384 1.00 3.23 H new ATOM 0 HZ3 TRP A 21 -2.938 -5.273 -13.870 1.00 51.42 H new ATOM 0 HH2 TRP A 21 -0.881 -4.144 -14.615 1.00 63.11 H new ATOM 187 N LEU A 22 -3.813 0.231 -7.744 1.00 35.21 N ATOM 188 CA LEU A 22 -3.278 0.810 -6.516 1.00 54.02 C ATOM 189 C LEU A 22 -4.354 1.592 -5.770 1.00 52.44 C ATOM 190 O LEU A 22 -4.082 2.223 -4.747 1.00 34.35 O ATOM 191 CB LEU A 22 -2.094 1.724 -6.834 1.00 13.25 C ATOM 192 CG LEU A 22 -0.819 1.031 -7.314 1.00 70.02 C ATOM 193 CD1 LEU A 22 -0.861 -0.453 -6.980 1.00 30.25 C ATOM 194 CD2 LEU A 22 -0.630 1.237 -8.809 1.00 31.32 C ATOM 0 H LEU A 22 -3.441 0.642 -8.600 1.00 35.21 H new ATOM 0 HA LEU A 22 -2.938 -0.005 -5.876 1.00 54.02 H new ATOM 0 HB2 LEU A 22 -2.406 2.436 -7.598 1.00 13.25 H new ATOM 0 HB3 LEU A 22 -1.856 2.300 -5.940 1.00 13.25 H new ATOM 0 HG LEU A 22 0.031 1.476 -6.796 1.00 70.02 H new ATOM 0 HD11 LEU A 22 0.055 -0.931 -7.329 1.00 30.25 H new ATOM 0 HD12 LEU A 22 -0.948 -0.581 -5.901 1.00 30.25 H new ATOM 0 HD13 LEU A 22 -1.719 -0.912 -7.470 1.00 30.25 H new ATOM 0 HD21 LEU A 22 0.283 0.737 -9.133 1.00 31.32 H new ATOM 0 HD22 LEU A 22 -1.482 0.819 -9.345 1.00 31.32 H new ATOM 0 HD23 LEU A 22 -0.555 2.303 -9.023 1.00 31.32 H new ATOM 206 N THR A 23 -5.578 1.543 -6.285 1.00 0.25 N ATOM 207 CA THR A 23 -6.696 2.246 -5.666 1.00 34.33 C ATOM 208 C THR A 23 -7.200 1.501 -4.437 1.00 65.44 C ATOM 209 O THR A 23 -8.298 1.765 -3.946 1.00 74.22 O ATOM 210 CB THR A 23 -7.861 2.430 -6.657 1.00 73.52 C ATOM 211 OG1 THR A 23 -8.227 1.165 -7.222 1.00 53.31 O ATOM 212 CG2 THR A 23 -7.481 3.396 -7.768 1.00 31.10 C ATOM 0 H THR A 23 -5.821 1.024 -7.129 1.00 0.25 H new ATOM 0 HA THR A 23 -6.327 3.227 -5.366 1.00 34.33 H new ATOM 0 HB THR A 23 -8.709 2.845 -6.113 1.00 73.52 H new ATOM 0 HG1 THR A 23 -7.698 1.003 -8.031 1.00 53.31 H new ATOM 0 HG21 THR A 23 -8.320 3.509 -8.455 1.00 31.10 H new ATOM 0 HG22 THR A 23 -7.231 4.366 -7.337 1.00 31.10 H new ATOM 0 HG23 THR A 23 -6.619 3.007 -8.310 1.00 31.10 H new ATOM 220 N GLY A 24 -6.393 0.568 -3.942 1.00 2.22 N ATOM 221 CA GLY A 24 -6.775 -0.201 -2.772 1.00 22.23 C ATOM 222 C GLY A 24 -6.851 -1.688 -3.056 1.00 3.21 C ATOM 223 O GLY A 24 -7.865 -2.328 -2.777 1.00 32.51 O ATOM 0 H GLY A 24 -5.480 0.331 -4.331 1.00 2.22 H new ATOM 0 HA2 GLY A 24 -6.055 -0.023 -1.973 1.00 22.23 H new ATOM 0 HA3 GLY A 24 -7.743 0.147 -2.412 1.00 22.23 H new ATOM 227 N TRP A 25 -5.778 -2.237 -3.610 1.00 55.22 N ATOM 228 CA TRP A 25 -5.727 -3.659 -3.933 1.00 50.14 C ATOM 229 C TRP A 25 -4.484 -4.309 -3.335 1.00 33.10 C ATOM 230 O TRP A 25 -3.850 -5.157 -3.965 1.00 14.14 O ATOM 231 CB TRP A 25 -5.743 -3.860 -5.449 1.00 74.52 C ATOM 232 CG TRP A 25 -4.374 -3.903 -6.058 1.00 1.42 C ATOM 233 CD1 TRP A 25 -3.393 -2.959 -5.936 1.00 32.42 C ATOM 234 CD2 TRP A 25 -3.834 -4.941 -6.883 1.00 24.32 C ATOM 235 NE1 TRP A 25 -2.278 -3.348 -6.637 1.00 53.24 N ATOM 236 CE2 TRP A 25 -2.522 -4.561 -7.226 1.00 11.44 C ATOM 237 CE3 TRP A 25 -4.332 -6.154 -7.364 1.00 73.32 C ATOM 238 CZ2 TRP A 25 -1.705 -5.352 -8.029 1.00 53.50 C ATOM 239 CZ3 TRP A 25 -3.519 -6.938 -8.161 1.00 52.20 C ATOM 240 CH2 TRP A 25 -2.217 -6.535 -8.486 1.00 4.11 C ATOM 0 H TRP A 25 -4.931 -1.720 -3.846 1.00 55.22 H new ATOM 0 HA TRP A 25 -6.607 -4.136 -3.501 1.00 50.14 H new ATOM 0 HB2 TRP A 25 -6.264 -4.789 -5.679 1.00 74.52 H new ATOM 0 HB3 TRP A 25 -6.312 -3.052 -5.909 1.00 74.52 H new ATOM 0 HD1 TRP A 25 -3.482 -2.042 -5.372 1.00 32.42 H new ATOM 0 HE1 TRP A 25 -1.409 -2.819 -6.708 1.00 53.24 H new ATOM 0 HE3 TRP A 25 -5.334 -6.474 -7.118 1.00 73.32 H new ATOM 0 HZ2 TRP A 25 -0.702 -5.042 -8.282 1.00 53.50 H new ATOM 0 HZ3 TRP A 25 -3.894 -7.877 -8.540 1.00 52.20 H new ATOM 0 HH2 TRP A 25 -1.606 -7.171 -9.109 1.00 4.11 H new ATOM 251 N LEU A 26 -4.140 -3.909 -2.116 1.00 11.54 N ATOM 252 CA LEU A 26 -2.973 -4.453 -1.432 1.00 14.32 C ATOM 253 C LEU A 26 -3.223 -4.568 0.068 1.00 10.55 C ATOM 254 O LEU A 26 -4.120 -3.932 0.622 1.00 64.21 O ATOM 255 CB LEU A 26 -1.749 -3.571 -1.691 1.00 52.31 C ATOM 256 CG LEU A 26 -1.992 -2.062 -1.666 1.00 31.11 C ATOM 257 CD1 LEU A 26 -2.638 -1.604 -2.964 1.00 22.33 C ATOM 258 CD2 LEU A 26 -2.856 -1.680 -0.474 1.00 23.20 C ATOM 0 H LEU A 26 -4.654 -3.209 -1.581 1.00 11.54 H new ATOM 0 HA LEU A 26 -2.785 -5.452 -1.826 1.00 14.32 H new ATOM 0 HB2 LEU A 26 -0.990 -3.809 -0.945 1.00 52.31 H new ATOM 0 HB3 LEU A 26 -1.334 -3.836 -2.664 1.00 52.31 H new ATOM 0 HG LEU A 26 -1.030 -1.560 -1.566 1.00 31.11 H new ATOM 0 HD11 LEU A 26 -2.803 -0.527 -2.928 1.00 22.33 H new ATOM 0 HD12 LEU A 26 -1.982 -1.842 -3.801 1.00 22.33 H new ATOM 0 HD13 LEU A 26 -3.593 -2.114 -3.095 1.00 22.33 H new ATOM 0 HD21 LEU A 26 -3.018 -0.602 -0.473 1.00 23.20 H new ATOM 0 HD22 LEU A 26 -3.816 -2.191 -0.542 1.00 23.20 H new ATOM 0 HD23 LEU A 26 -2.354 -1.972 0.448 1.00 23.20 H new ATOM 270 N PRO A 27 -2.411 -5.394 0.743 1.00 34.44 N ATOM 271 CA PRO A 27 -2.524 -5.609 2.189 1.00 14.35 C ATOM 272 C PRO A 27 -2.103 -4.382 2.991 1.00 2.20 C ATOM 273 O PRO A 27 -1.960 -3.287 2.444 1.00 63.44 O ATOM 274 CB PRO A 27 -1.565 -6.772 2.450 1.00 62.54 C ATOM 275 CG PRO A 27 -0.571 -6.700 1.343 1.00 50.12 C ATOM 276 CD PRO A 27 -1.319 -6.182 0.147 1.00 21.34 C ATOM 0 HA PRO A 27 -3.551 -5.809 2.493 1.00 14.35 H new ATOM 0 HB2 PRO A 27 -1.082 -6.676 3.422 1.00 62.54 H new ATOM 0 HB3 PRO A 27 -2.091 -7.727 2.448 1.00 62.54 H new ATOM 0 HG2 PRO A 27 0.255 -6.038 1.603 1.00 50.12 H new ATOM 0 HG3 PRO A 27 -0.142 -7.681 1.140 1.00 50.12 H new ATOM 0 HD2 PRO A 27 -0.682 -5.569 -0.490 1.00 21.34 H new ATOM 0 HD3 PRO A 27 -1.701 -6.995 -0.471 1.00 21.34 H new