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 0:sc= 0.245 USER MOD Single : A 23 THR OG1 : rot -102:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 138 N GLY A 18 0.478 5.315 -7.135 1.00 4.21 N ATOM 139 CA GLY A 18 -0.365 4.368 -7.840 1.00 34.43 C ATOM 140 C GLY A 18 -0.843 4.900 -9.176 1.00 42.14 C ATOM 141 O GLY A 18 -0.448 5.987 -9.597 1.00 24.41 O ATOM 0 HA2 GLY A 18 0.188 3.442 -7.998 1.00 34.43 H new ATOM 0 HA3 GLY A 18 -1.228 4.123 -7.220 1.00 34.43 H new ATOM 145 N SER A 19 -1.695 4.132 -9.848 1.00 34.35 N ATOM 146 CA SER A 19 -2.224 4.529 -11.147 1.00 42.03 C ATOM 147 C SER A 19 -3.570 3.864 -11.414 1.00 30.04 C ATOM 148 O SER A 19 -4.446 4.443 -12.055 1.00 10.34 O ATOM 149 CB SER A 19 -1.234 4.166 -12.256 1.00 12.21 C ATOM 150 OG SER A 19 -0.016 4.875 -12.106 1.00 11.22 O ATOM 0 H SER A 19 -2.034 3.230 -9.513 1.00 34.35 H new ATOM 0 HA SER A 19 -2.369 5.609 -11.137 1.00 42.03 H new ATOM 0 HB2 SER A 19 -1.039 3.094 -12.237 1.00 12.21 H new ATOM 0 HB3 SER A 19 -1.673 4.393 -13.228 1.00 12.21 H new ATOM 0 HG SER A 19 -0.068 5.451 -11.315 1.00 11.22 H new ATOM 156 N GLY A 20 -3.728 2.641 -10.915 1.00 34.01 N ATOM 157 CA GLY A 20 -4.970 1.916 -11.109 1.00 13.34 C ATOM 158 C GLY A 20 -5.265 0.957 -9.971 1.00 13.21 C ATOM 159 O GLY A 20 -6.024 1.283 -9.057 1.00 64.04 O ATOM 0 H GLY A 20 -3.018 2.140 -10.380 1.00 34.01 H new ATOM 0 HA2 GLY A 20 -5.791 2.627 -11.204 1.00 13.34 H new ATOM 0 HA3 GLY A 20 -4.920 1.360 -12.045 1.00 13.34 H new ATOM 163 N TRP A 21 -4.667 -0.226 -10.028 1.00 22.14 N ATOM 164 CA TRP A 21 -4.871 -1.236 -8.995 1.00 71.03 C ATOM 165 C TRP A 21 -4.374 -0.739 -7.642 1.00 1.13 C ATOM 166 O TRP A 21 -4.845 -1.185 -6.595 1.00 1.43 O ATOM 167 CB TRP A 21 -4.153 -2.533 -9.371 1.00 51.12 C ATOM 168 CG TRP A 21 -2.923 -2.312 -10.198 1.00 4.14 C ATOM 169 CD1 TRP A 21 -1.955 -1.371 -9.992 1.00 30.03 C ATOM 170 CD2 TRP A 21 -2.530 -3.046 -11.363 1.00 1.32 C ATOM 171 NE1 TRP A 21 -0.984 -1.475 -10.959 1.00 35.41 N ATOM 172 CE2 TRP A 21 -1.313 -2.496 -11.811 1.00 73.32 C ATOM 173 CE3 TRP A 21 -3.086 -4.115 -12.069 1.00 31.31 C ATOM 174 CZ2 TRP A 21 -0.647 -2.980 -12.934 1.00 51.11 C ATOM 175 CZ3 TRP A 21 -2.424 -4.594 -13.183 1.00 63.31 C ATOM 176 CH2 TRP A 21 -1.215 -4.028 -13.606 1.00 43.12 C ATOM 0 H TRP A 21 -4.037 -0.511 -10.778 1.00 22.14 H new ATOM 0 HA TRP A 21 -5.941 -1.431 -8.919 1.00 71.03 H new ATOM 0 HB2 TRP A 21 -3.879 -3.066 -8.460 1.00 51.12 H new ATOM 0 HB3 TRP A 21 -4.841 -3.175 -9.921 1.00 51.12 H new ATOM 0 HD1 TRP A 21 -1.953 -0.651 -9.187 1.00 30.03 H new ATOM 0 HE1 TRP A 21 -0.153 -0.887 -11.031 1.00 35.41 H new ATOM 0 HE3 TRP A 21 -4.017 -4.559 -11.750 1.00 31.31 H new ATOM 0 HZ2 TRP A 21 0.285 -2.544 -13.263 1.00 51.11 H new ATOM 0 HZ3 TRP A 21 -2.846 -5.419 -13.737 1.00 63.31 H new ATOM 0 HH2 TRP A 21 -0.721 -4.426 -14.480 1.00 43.12 H new ATOM 187 N LEU A 22 -3.421 0.187 -7.670 1.00 34.31 N ATOM 188 CA LEU A 22 -2.861 0.744 -6.444 1.00 44.13 C ATOM 189 C LEU A 22 -3.894 1.594 -5.711 1.00 23.15 C ATOM 190 O LEU A 22 -3.591 2.218 -4.692 1.00 70.53 O ATOM 191 CB LEU A 22 -1.625 1.587 -6.763 1.00 43.14 C ATOM 192 CG LEU A 22 -0.389 0.817 -7.231 1.00 54.12 C ATOM 193 CD1 LEU A 22 -0.517 -0.658 -6.882 1.00 42.25 C ATOM 194 CD2 LEU A 22 -0.183 0.996 -8.728 1.00 12.31 C ATOM 0 H LEU A 22 -3.021 0.567 -8.528 1.00 34.31 H new ATOM 0 HA LEU A 22 -2.572 -0.084 -5.796 1.00 44.13 H new ATOM 0 HB2 LEU A 22 -1.892 2.309 -7.534 1.00 43.14 H new ATOM 0 HB3 LEU A 22 -1.358 2.156 -5.872 1.00 43.14 H new ATOM 0 HG LEU A 22 0.483 1.219 -6.715 1.00 54.12 H new ATOM 0 HD11 LEU A 22 0.371 -1.191 -7.222 1.00 42.25 H new ATOM 0 HD12 LEU A 22 -0.615 -0.769 -5.802 1.00 42.25 H new ATOM 0 HD13 LEU A 22 -1.398 -1.072 -7.371 1.00 42.25 H new ATOM 0 HD21 LEU A 22 0.701 0.441 -9.043 1.00 12.31 H new ATOM 0 HD22 LEU A 22 -1.056 0.622 -9.263 1.00 12.31 H new ATOM 0 HD23 LEU A 22 -0.046 2.054 -8.953 1.00 12.31 H new ATOM 206 N THR A 23 -5.116 1.612 -6.232 1.00 74.21 N ATOM 207 CA THR A 23 -6.194 2.383 -5.626 1.00 51.03 C ATOM 208 C THR A 23 -6.746 1.680 -4.391 1.00 4.22 C ATOM 209 O THR A 23 -7.827 2.012 -3.908 1.00 14.00 O ATOM 210 CB THR A 23 -7.344 2.620 -6.624 1.00 52.31 C ATOM 211 OG1 THR A 23 -7.784 1.372 -7.172 1.00 23.15 O ATOM 212 CG2 THR A 23 -6.903 3.545 -7.748 1.00 44.24 C ATOM 0 H THR A 23 -5.384 1.101 -7.073 1.00 74.21 H new ATOM 0 HA THR A 23 -5.770 3.344 -5.335 1.00 51.03 H new ATOM 0 HB THR A 23 -8.168 3.091 -6.088 1.00 52.31 H new ATOM 0 HG1 THR A 23 -7.422 1.266 -8.076 1.00 23.15 H new ATOM 0 HG21 THR A 23 -7.731 3.697 -8.440 1.00 44.24 H new ATOM 0 HG22 THR A 23 -6.597 4.504 -7.331 1.00 44.24 H new ATOM 0 HG23 THR A 23 -6.064 3.097 -8.280 1.00 44.24 H new ATOM 220 N GLY A 24 -5.994 0.708 -3.883 1.00 71.13 N ATOM 221 CA GLY A 24 -6.425 -0.025 -2.708 1.00 33.41 C ATOM 222 C GLY A 24 -6.585 -1.508 -2.976 1.00 35.21 C ATOM 223 O GLY A 24 -7.634 -2.087 -2.694 1.00 52.41 O ATOM 0 H GLY A 24 -5.094 0.416 -4.265 1.00 71.13 H new ATOM 0 HA2 GLY A 24 -5.700 0.120 -1.907 1.00 33.41 H new ATOM 0 HA3 GLY A 24 -7.373 0.382 -2.357 1.00 33.41 H new ATOM 227 N TRP A 25 -5.543 -2.125 -3.523 1.00 34.31 N ATOM 228 CA TRP A 25 -5.575 -3.550 -3.832 1.00 0.14 C ATOM 229 C TRP A 25 -4.375 -4.265 -3.220 1.00 62.01 C ATOM 230 O TRP A 25 -3.788 -5.155 -3.839 1.00 14.40 O ATOM 231 CB TRP A 25 -5.596 -3.765 -5.346 1.00 25.12 C ATOM 232 CG TRP A 25 -4.228 -3.892 -5.946 1.00 52.25 C ATOM 233 CD1 TRP A 25 -3.196 -3.005 -5.830 1.00 1.21 C ATOM 234 CD2 TRP A 25 -3.746 -4.967 -6.759 1.00 1.22 C ATOM 235 NE1 TRP A 25 -2.101 -3.465 -6.520 1.00 54.54 N ATOM 236 CE2 TRP A 25 -2.412 -4.667 -7.099 1.00 15.44 C ATOM 237 CE3 TRP A 25 -4.309 -6.156 -7.231 1.00 34.13 C ATOM 238 CZ2 TRP A 25 -1.637 -5.511 -7.890 1.00 0.34 C ATOM 239 CZ3 TRP A 25 -3.539 -6.993 -8.016 1.00 10.02 C ATOM 240 CH2 TRP A 25 -2.215 -6.668 -8.338 1.00 31.41 C ATOM 0 H TRP A 25 -4.666 -1.661 -3.761 1.00 34.31 H new ATOM 0 HA TRP A 25 -6.484 -3.970 -3.401 1.00 0.14 H new ATOM 0 HB2 TRP A 25 -6.168 -4.665 -5.570 1.00 25.12 H new ATOM 0 HB3 TRP A 25 -6.116 -2.931 -5.817 1.00 25.12 H new ATOM 0 HD1 TRP A 25 -3.235 -2.078 -5.277 1.00 1.21 H new ATOM 0 HE1 TRP A 25 -1.202 -2.989 -6.590 1.00 54.54 H new ATOM 0 HE3 TRP A 25 -5.328 -6.416 -6.986 1.00 34.13 H new ATOM 0 HZ2 TRP A 25 -0.617 -5.262 -8.141 1.00 0.34 H new ATOM 0 HZ3 TRP A 25 -3.965 -7.913 -8.387 1.00 10.02 H new ATOM 0 HH2 TRP A 25 -1.639 -7.344 -8.952 1.00 31.41 H new ATOM 251 N LEU A 26 -4.015 -3.873 -2.004 1.00 23.21 N ATOM 252 CA LEU A 26 -2.884 -4.478 -1.308 1.00 42.43 C ATOM 253 C LEU A 26 -3.149 -4.562 0.191 1.00 24.40 C ATOM 254 O LEU A 26 -4.011 -3.871 0.734 1.00 22.25 O ATOM 255 CB LEU A 26 -1.610 -3.671 -1.568 1.00 25.42 C ATOM 256 CG LEU A 26 -1.765 -2.151 -1.560 1.00 71.04 C ATOM 257 CD1 LEU A 26 -2.377 -1.670 -2.866 1.00 71.12 C ATOM 258 CD2 LEU A 26 -2.613 -1.707 -0.377 1.00 1.41 C ATOM 0 H LEU A 26 -4.489 -3.139 -1.479 1.00 23.21 H new ATOM 0 HA LEU A 26 -2.751 -5.490 -1.692 1.00 42.43 H new ATOM 0 HB2 LEU A 26 -0.871 -3.945 -0.815 1.00 25.42 H new ATOM 0 HB3 LEU A 26 -1.206 -3.970 -2.535 1.00 25.42 H new ATOM 0 HG LEU A 26 -0.775 -1.705 -1.460 1.00 71.04 H new ATOM 0 HD11 LEU A 26 -2.480 -0.585 -2.842 1.00 71.12 H new ATOM 0 HD12 LEU A 26 -1.732 -1.955 -3.697 1.00 71.12 H new ATOM 0 HD13 LEU A 26 -3.359 -2.125 -2.997 1.00 71.12 H new ATOM 0 HD21 LEU A 26 -2.713 -0.622 -0.388 1.00 1.41 H new ATOM 0 HD22 LEU A 26 -3.601 -2.163 -0.446 1.00 1.41 H new ATOM 0 HD23 LEU A 26 -2.134 -2.018 0.551 1.00 1.41 H new ATOM 270 N PRO A 27 -2.388 -5.429 0.879 1.00 75.14 N ATOM 271 CA PRO A 27 -2.521 -5.623 2.326 1.00 23.02 C ATOM 272 C PRO A 27 -2.034 -4.414 3.119 1.00 71.42 C ATOM 273 O PRO A 27 -1.825 -3.336 2.563 1.00 50.12 O ATOM 274 CB PRO A 27 -1.634 -6.838 2.603 1.00 3.24 C ATOM 275 CG PRO A 27 -0.631 -6.834 1.502 1.00 61.40 C ATOM 276 CD PRO A 27 -1.342 -6.285 0.296 1.00 61.23 C ATOM 0 HA PRO A 27 -3.560 -5.760 2.626 1.00 23.02 H new ATOM 0 HB2 PRO A 27 -1.152 -6.762 3.578 1.00 3.24 H new ATOM 0 HB3 PRO A 27 -2.215 -7.760 2.606 1.00 3.24 H new ATOM 0 HG2 PRO A 27 0.230 -6.218 1.761 1.00 61.40 H new ATOM 0 HG3 PRO A 27 -0.258 -7.840 1.311 1.00 61.40 H new ATOM 0 HD2 PRO A 27 -0.668 -5.716 -0.344 1.00 61.23 H new ATOM 0 HD3 PRO A 27 -1.768 -7.080 -0.316 1.00 61.23 H new