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= -0.37 USER MOD Single : A 23 THR OG1 : rot -80:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 138 N GLY A 18 -0.856 6.644 -5.208 1.00 13.13 N ATOM 139 CA GLY A 18 -1.523 5.720 -6.106 1.00 2.11 C ATOM 140 C GLY A 18 -2.032 6.398 -7.362 1.00 30.42 C ATOM 141 O GLY A 18 -1.820 7.593 -7.561 1.00 51.52 O ATOM 0 HA2 GLY A 18 -0.832 4.923 -6.381 1.00 2.11 H new ATOM 0 HA3 GLY A 18 -2.358 5.252 -5.586 1.00 2.11 H new ATOM 145 N SER A 19 -2.707 5.632 -8.215 1.00 41.44 N ATOM 146 CA SER A 19 -3.243 6.165 -9.461 1.00 74.43 C ATOM 147 C SER A 19 -4.435 5.340 -9.936 1.00 63.22 C ATOM 148 O SER A 19 -5.373 5.869 -10.531 1.00 44.00 O ATOM 149 CB SER A 19 -2.159 6.182 -10.542 1.00 44.44 C ATOM 150 OG SER A 19 -0.909 6.579 -10.003 1.00 3.23 O ATOM 0 H SER A 19 -2.895 4.641 -8.065 1.00 41.44 H new ATOM 0 HA SER A 19 -3.579 7.185 -9.276 1.00 74.43 H new ATOM 0 HB2 SER A 19 -2.069 5.191 -10.987 1.00 44.44 H new ATOM 0 HB3 SER A 19 -2.448 6.865 -11.341 1.00 44.44 H new ATOM 0 HG SER A 19 -0.233 6.581 -10.712 1.00 3.23 H new ATOM 156 N GLY A 20 -4.391 4.037 -9.668 1.00 3.23 N ATOM 157 CA GLY A 20 -5.473 3.160 -10.074 1.00 3.02 C ATOM 158 C GLY A 20 -5.650 1.985 -9.133 1.00 64.52 C ATOM 159 O GLY A 20 -6.489 2.024 -8.232 1.00 34.45 O ATOM 0 H GLY A 20 -3.626 3.575 -9.177 1.00 3.23 H new ATOM 0 HA2 GLY A 20 -6.401 3.730 -10.118 1.00 3.02 H new ATOM 0 HA3 GLY A 20 -5.278 2.790 -11.080 1.00 3.02 H new ATOM 163 N TRP A 21 -4.861 0.938 -9.341 1.00 30.11 N ATOM 164 CA TRP A 21 -4.937 -0.254 -8.505 1.00 44.03 C ATOM 165 C TRP A 21 -4.596 0.075 -7.055 1.00 20.31 C ATOM 166 O TRP A 21 -5.031 -0.616 -6.132 1.00 34.11 O ATOM 167 CB TRP A 21 -3.989 -1.333 -9.031 1.00 51.23 C ATOM 168 CG TRP A 21 -2.777 -0.776 -9.714 1.00 33.30 C ATOM 169 CD1 TRP A 21 -1.999 0.262 -9.287 1.00 63.40 C ATOM 170 CD2 TRP A 21 -2.205 -1.228 -10.947 1.00 23.04 C ATOM 171 NE1 TRP A 21 -0.978 0.483 -10.180 1.00 31.45 N ATOM 172 CE2 TRP A 21 -1.082 -0.417 -11.207 1.00 65.42 C ATOM 173 CE3 TRP A 21 -2.532 -2.238 -11.856 1.00 50.53 C ATOM 174 CZ2 TRP A 21 -0.287 -0.587 -12.337 1.00 32.52 C ATOM 175 CZ3 TRP A 21 -1.742 -2.405 -12.978 1.00 13.40 C ATOM 176 CH2 TRP A 21 -0.630 -1.584 -13.210 1.00 31.23 C ATOM 0 H TRP A 21 -4.161 0.890 -10.081 1.00 30.11 H new ATOM 0 HA TRP A 21 -5.960 -0.629 -8.543 1.00 44.03 H new ATOM 0 HB2 TRP A 21 -3.672 -1.964 -8.201 1.00 51.23 H new ATOM 0 HB3 TRP A 21 -4.529 -1.972 -9.729 1.00 51.23 H new ATOM 0 HD1 TRP A 21 -2.162 0.826 -8.381 1.00 63.40 H new ATOM 0 HE1 TRP A 21 -0.259 1.201 -10.092 1.00 31.45 H new ATOM 0 HE3 TRP A 21 -3.386 -2.876 -11.685 1.00 50.53 H new ATOM 0 HZ2 TRP A 21 0.570 0.045 -12.518 1.00 32.52 H new ATOM 0 HZ3 TRP A 21 -1.986 -3.181 -13.688 1.00 13.40 H new ATOM 0 HH2 TRP A 21 -0.032 -1.741 -14.095 1.00 31.23 H new ATOM 187 N LEU A 22 -3.819 1.134 -6.861 1.00 55.53 N ATOM 188 CA LEU A 22 -3.420 1.556 -5.522 1.00 60.21 C ATOM 189 C LEU A 22 -4.617 2.090 -4.741 1.00 43.14 C ATOM 190 O LEU A 22 -4.474 2.572 -3.617 1.00 70.02 O ATOM 191 CB LEU A 22 -2.332 2.628 -5.606 1.00 1.22 C ATOM 192 CG LEU A 22 -0.964 2.158 -6.102 1.00 21.03 C ATOM 193 CD1 LEU A 22 -0.854 0.645 -6.009 1.00 74.40 C ATOM 194 CD2 LEU A 22 -0.726 2.626 -7.531 1.00 2.01 C ATOM 0 H LEU A 22 -3.452 1.717 -7.613 1.00 55.53 H new ATOM 0 HA LEU A 22 -3.024 0.687 -4.997 1.00 60.21 H new ATOM 0 HB2 LEU A 22 -2.682 3.422 -6.266 1.00 1.22 H new ATOM 0 HB3 LEU A 22 -2.206 3.068 -4.617 1.00 1.22 H new ATOM 0 HG LEU A 22 -0.196 2.597 -5.464 1.00 21.03 H new ATOM 0 HD11 LEU A 22 0.126 0.329 -6.366 1.00 74.40 H new ATOM 0 HD12 LEU A 22 -0.980 0.334 -4.972 1.00 74.40 H new ATOM 0 HD13 LEU A 22 -1.629 0.185 -6.622 1.00 74.40 H new ATOM 0 HD21 LEU A 22 0.252 2.283 -7.868 1.00 2.01 H new ATOM 0 HD22 LEU A 22 -1.498 2.216 -8.182 1.00 2.01 H new ATOM 0 HD23 LEU A 22 -0.761 3.715 -7.568 1.00 2.01 H new ATOM 206 N THR A 23 -5.799 1.998 -5.343 1.00 22.10 N ATOM 207 CA THR A 23 -7.020 2.470 -4.703 1.00 72.41 C ATOM 208 C THR A 23 -7.499 1.489 -3.639 1.00 72.42 C ATOM 209 O THR A 23 -8.642 1.552 -3.191 1.00 23.25 O ATOM 210 CB THR A 23 -8.147 2.682 -5.732 1.00 12.32 C ATOM 211 OG1 THR A 23 -8.334 1.492 -6.506 1.00 23.23 O ATOM 212 CG2 THR A 23 -7.824 3.847 -6.656 1.00 70.04 C ATOM 0 H THR A 23 -5.936 1.601 -6.273 1.00 22.10 H new ATOM 0 HA THR A 23 -6.781 3.424 -4.233 1.00 72.41 H new ATOM 0 HB THR A 23 -9.065 2.911 -5.190 1.00 12.32 H new ATOM 0 HG1 THR A 23 -7.651 1.447 -7.207 1.00 23.23 H new ATOM 0 HG21 THR A 23 -8.634 3.977 -7.374 1.00 70.04 H new ATOM 0 HG22 THR A 23 -7.710 4.757 -6.068 1.00 70.04 H new ATOM 0 HG23 THR A 23 -6.896 3.642 -7.190 1.00 70.04 H new ATOM 220 N GLY A 24 -6.614 0.581 -3.236 1.00 13.41 N ATOM 221 CA GLY A 24 -6.965 -0.400 -2.227 1.00 3.54 C ATOM 222 C GLY A 24 -6.849 -1.822 -2.736 1.00 62.42 C ATOM 223 O GLY A 24 -7.793 -2.606 -2.628 1.00 75.20 O ATOM 0 H GLY A 24 -5.661 0.508 -3.591 1.00 13.41 H new ATOM 0 HA2 GLY A 24 -6.316 -0.274 -1.360 1.00 3.54 H new ATOM 0 HA3 GLY A 24 -7.986 -0.220 -1.890 1.00 3.54 H new ATOM 227 N TRP A 25 -5.692 -2.157 -3.294 1.00 33.11 N ATOM 228 CA TRP A 25 -5.457 -3.496 -3.824 1.00 41.14 C ATOM 229 C TRP A 25 -4.173 -4.090 -3.255 1.00 23.13 C ATOM 230 O TRP A 25 -3.414 -4.749 -3.965 1.00 34.05 O ATOM 231 CB TRP A 25 -5.382 -3.456 -5.351 1.00 53.01 C ATOM 232 CG TRP A 25 -3.991 -3.256 -5.872 1.00 60.32 C ATOM 233 CD1 TRP A 25 -3.132 -2.245 -5.549 1.00 65.21 C ATOM 234 CD2 TRP A 25 -3.300 -4.087 -6.811 1.00 61.25 C ATOM 235 NE1 TRP A 25 -1.948 -2.398 -6.229 1.00 14.25 N ATOM 236 CE2 TRP A 25 -2.026 -3.520 -7.009 1.00 74.22 C ATOM 237 CE3 TRP A 25 -3.632 -5.256 -7.500 1.00 35.15 C ATOM 238 CZ2 TRP A 25 -1.087 -4.083 -7.870 1.00 42.21 C ATOM 239 CZ3 TRP A 25 -2.699 -5.813 -8.355 1.00 35.41 C ATOM 240 CH2 TRP A 25 -1.439 -5.227 -8.533 1.00 30.24 C ATOM 0 H TRP A 25 -4.901 -1.520 -3.392 1.00 33.11 H new ATOM 0 HA TRP A 25 -6.292 -4.130 -3.524 1.00 41.14 H new ATOM 0 HB2 TRP A 25 -5.782 -4.387 -5.752 1.00 53.01 H new ATOM 0 HB3 TRP A 25 -6.019 -2.651 -5.718 1.00 53.01 H new ATOM 0 HD1 TRP A 25 -3.351 -1.443 -4.860 1.00 65.21 H new ATOM 0 HE1 TRP A 25 -1.142 -1.776 -6.163 1.00 14.25 H new ATOM 0 HE3 TRP A 25 -4.600 -5.716 -7.367 1.00 35.15 H new ATOM 0 HZ2 TRP A 25 -0.115 -3.632 -8.009 1.00 42.21 H new ATOM 0 HZ3 TRP A 25 -2.946 -6.715 -8.895 1.00 35.41 H new ATOM 0 HH2 TRP A 25 -0.732 -5.687 -9.207 1.00 30.24 H new ATOM 251 N LEU A 26 -3.937 -3.854 -1.969 1.00 4.21 N ATOM 252 CA LEU A 26 -2.744 -4.366 -1.304 1.00 61.13 C ATOM 253 C LEU A 26 -3.049 -4.750 0.141 1.00 54.34 C ATOM 254 O LEU A 26 -4.043 -4.320 0.727 1.00 53.33 O ATOM 255 CB LEU A 26 -1.627 -3.321 -1.341 1.00 72.51 C ATOM 256 CG LEU A 26 -2.054 -1.873 -1.105 1.00 12.12 C ATOM 257 CD1 LEU A 26 -2.686 -1.292 -2.360 1.00 2.25 C ATOM 258 CD2 LEU A 26 -3.018 -1.785 0.069 1.00 71.33 C ATOM 0 H LEU A 26 -4.556 -3.312 -1.366 1.00 4.21 H new ATOM 0 HA LEU A 26 -2.416 -5.259 -1.837 1.00 61.13 H new ATOM 0 HB2 LEU A 26 -0.884 -3.586 -0.589 1.00 72.51 H new ATOM 0 HB3 LEU A 26 -1.134 -3.380 -2.311 1.00 72.51 H new ATOM 0 HG LEU A 26 -1.166 -1.288 -0.865 1.00 12.12 H new ATOM 0 HD11 LEU A 26 -2.984 -0.260 -2.173 1.00 2.25 H new ATOM 0 HD12 LEU A 26 -1.965 -1.319 -3.177 1.00 2.25 H new ATOM 0 HD13 LEU A 26 -3.563 -1.879 -2.631 1.00 2.25 H new ATOM 0 HD21 LEU A 26 -3.311 -0.746 0.222 1.00 71.33 H new ATOM 0 HD22 LEU A 26 -3.904 -2.385 -0.142 1.00 71.33 H new ATOM 0 HD23 LEU A 26 -2.531 -2.161 0.969 1.00 71.33 H new ATOM 270 N PRO A 27 -2.172 -5.576 0.731 1.00 31.25 N ATOM 271 CA PRO A 27 -2.325 -6.034 2.115 1.00 11.12 C ATOM 272 C PRO A 27 -2.097 -4.914 3.124 1.00 4.53 C ATOM 273 O PRO A 27 -2.073 -3.735 2.766 1.00 65.44 O ATOM 274 CB PRO A 27 -1.243 -7.108 2.255 1.00 43.11 C ATOM 275 CG PRO A 27 -0.215 -6.743 1.240 1.00 55.25 C ATOM 276 CD PRO A 27 -0.965 -6.127 0.093 1.00 31.15 C ATOM 0 HA PRO A 27 -3.333 -6.397 2.315 1.00 11.12 H new ATOM 0 HB2 PRO A 27 -0.821 -7.117 3.260 1.00 43.11 H new ATOM 0 HB3 PRO A 27 -1.647 -8.103 2.070 1.00 43.11 H new ATOM 0 HG2 PRO A 27 0.510 -6.042 1.654 1.00 55.25 H new ATOM 0 HG3 PRO A 27 0.342 -7.622 0.915 1.00 55.25 H new ATOM 0 HD2 PRO A 27 -0.380 -5.350 -0.398 1.00 31.15 H new ATOM 0 HD3 PRO A 27 -1.215 -6.867 -0.667 1.00 31.15 H new