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 -92:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 138 N GLY A 18 0.198 6.089 -6.836 1.00 2.51 N ATOM 139 CA GLY A 18 -0.561 5.095 -7.572 1.00 41.04 C ATOM 140 C GLY A 18 -1.051 5.614 -8.909 1.00 55.02 C ATOM 141 O GLY A 18 -0.735 6.738 -9.300 1.00 70.15 O ATOM 0 HA2 GLY A 18 0.060 4.214 -7.733 1.00 41.04 H new ATOM 0 HA3 GLY A 18 -1.415 4.778 -6.974 1.00 41.04 H new ATOM 145 N SER A 19 -1.825 4.794 -9.612 1.00 75.43 N ATOM 146 CA SER A 19 -2.356 5.174 -10.917 1.00 42.02 C ATOM 147 C SER A 19 -3.603 4.363 -11.253 1.00 41.00 C ATOM 148 O SER A 19 -4.512 4.850 -11.925 1.00 70.10 O ATOM 149 CB SER A 19 -1.295 4.974 -12.001 1.00 22.02 C ATOM 150 OG SER A 19 -1.415 3.696 -12.602 1.00 42.51 O ATOM 0 H SER A 19 -2.099 3.862 -9.300 1.00 75.43 H new ATOM 0 HA SER A 19 -2.630 6.228 -10.878 1.00 42.02 H new ATOM 0 HB2 SER A 19 -1.397 5.748 -12.762 1.00 22.02 H new ATOM 0 HB3 SER A 19 -0.301 5.083 -11.566 1.00 22.02 H new ATOM 0 HG SER A 19 -0.727 3.593 -13.292 1.00 42.51 H new ATOM 156 N GLY A 20 -3.639 3.120 -10.781 1.00 45.33 N ATOM 157 CA GLY A 20 -4.778 2.260 -11.042 1.00 42.10 C ATOM 158 C GLY A 20 -5.005 1.248 -9.937 1.00 0.12 C ATOM 159 O GLY A 20 -5.738 1.513 -8.984 1.00 45.53 O ATOM 0 H GLY A 20 -2.899 2.694 -10.223 1.00 45.33 H new ATOM 0 HA2 GLY A 20 -5.672 2.872 -11.159 1.00 42.10 H new ATOM 0 HA3 GLY A 20 -4.625 1.735 -11.985 1.00 42.10 H new ATOM 163 N TRP A 21 -4.377 0.085 -10.064 1.00 52.00 N ATOM 164 CA TRP A 21 -4.516 -0.972 -9.068 1.00 51.33 C ATOM 165 C TRP A 21 -4.156 -0.460 -7.678 1.00 13.43 C ATOM 166 O TRP A 21 -4.638 -0.979 -6.670 1.00 23.12 O ATOM 167 CB TRP A 21 -3.628 -2.163 -9.431 1.00 35.32 C ATOM 168 CG TRP A 21 -2.400 -1.777 -10.198 1.00 74.20 C ATOM 169 CD1 TRP A 21 -1.563 -0.732 -9.931 1.00 42.24 C ATOM 170 CD2 TRP A 21 -1.874 -2.430 -11.358 1.00 62.33 C ATOM 171 NE1 TRP A 21 -0.547 -0.697 -10.856 1.00 41.33 N ATOM 172 CE2 TRP A 21 -0.714 -1.728 -11.741 1.00 73.53 C ATOM 173 CE3 TRP A 21 -2.267 -3.541 -12.109 1.00 74.01 C ATOM 174 CZ2 TRP A 21 0.052 -2.102 -12.842 1.00 51.13 C ATOM 175 CZ3 TRP A 21 -1.506 -3.910 -13.201 1.00 60.53 C ATOM 176 CH2 TRP A 21 -0.357 -3.193 -13.560 1.00 25.02 C ATOM 0 H TRP A 21 -3.767 -0.150 -10.846 1.00 52.00 H new ATOM 0 HA TRP A 21 -5.557 -1.294 -9.059 1.00 51.33 H new ATOM 0 HB2 TRP A 21 -3.330 -2.677 -8.517 1.00 35.32 H new ATOM 0 HB3 TRP A 21 -4.208 -2.873 -10.021 1.00 35.32 H new ATOM 0 HD1 TRP A 21 -1.682 -0.036 -9.114 1.00 42.24 H new ATOM 0 HE1 TRP A 21 0.209 -0.013 -10.879 1.00 41.33 H new ATOM 0 HE3 TRP A 21 -3.150 -4.101 -11.840 1.00 74.01 H new ATOM 0 HZ2 TRP A 21 0.938 -1.550 -13.120 1.00 51.13 H new ATOM 0 HZ3 TRP A 21 -1.802 -4.766 -13.789 1.00 60.53 H new ATOM 0 HH2 TRP A 21 0.217 -3.507 -14.419 1.00 25.02 H new ATOM 187 N LEU A 22 -3.308 0.562 -7.628 1.00 74.54 N ATOM 188 CA LEU A 22 -2.885 1.145 -6.360 1.00 71.44 C ATOM 189 C LEU A 22 -4.044 1.865 -5.677 1.00 70.43 C ATOM 190 O LEU A 22 -3.871 2.489 -4.630 1.00 21.22 O ATOM 191 CB LEU A 22 -1.727 2.118 -6.586 1.00 4.45 C ATOM 192 CG LEU A 22 -0.392 1.491 -6.990 1.00 63.24 C ATOM 193 CD1 LEU A 22 -0.391 -0.001 -6.694 1.00 52.33 C ATOM 194 CD2 LEU A 22 -0.109 1.743 -8.464 1.00 53.41 C ATOM 0 H LEU A 22 -2.900 1.004 -8.452 1.00 74.54 H new ATOM 0 HA LEU A 22 -2.551 0.336 -5.710 1.00 71.44 H new ATOM 0 HB2 LEU A 22 -2.021 2.828 -7.359 1.00 4.45 H new ATOM 0 HB3 LEU A 22 -1.575 2.689 -5.670 1.00 4.45 H new ATOM 0 HG LEU A 22 0.399 1.958 -6.403 1.00 63.24 H new ATOM 0 HD11 LEU A 22 0.567 -0.430 -6.988 1.00 52.33 H new ATOM 0 HD12 LEU A 22 -0.548 -0.160 -5.627 1.00 52.33 H new ATOM 0 HD13 LEU A 22 -1.192 -0.484 -7.254 1.00 52.33 H new ATOM 0 HD21 LEU A 22 0.845 1.290 -8.734 1.00 53.41 H new ATOM 0 HD22 LEU A 22 -0.903 1.303 -9.067 1.00 53.41 H new ATOM 0 HD23 LEU A 22 -0.066 2.817 -8.648 1.00 53.41 H new ATOM 206 N THR A 23 -5.226 1.772 -6.277 1.00 32.54 N ATOM 207 CA THR A 23 -6.414 2.413 -5.727 1.00 31.14 C ATOM 208 C THR A 23 -6.983 1.610 -4.562 1.00 30.13 C ATOM 209 O THR A 23 -8.125 1.816 -4.152 1.00 24.50 O ATOM 210 CB THR A 23 -7.507 2.585 -6.799 1.00 42.12 C ATOM 211 OG1 THR A 23 -7.771 1.329 -7.436 1.00 2.42 O ATOM 212 CG2 THR A 23 -7.086 3.609 -7.841 1.00 73.00 C ATOM 0 H THR A 23 -5.386 1.259 -7.144 1.00 32.54 H new ATOM 0 HA THR A 23 -6.106 3.396 -5.371 1.00 31.14 H new ATOM 0 HB THR A 23 -8.413 2.941 -6.309 1.00 42.12 H new ATOM 0 HG1 THR A 23 -7.212 1.244 -8.236 1.00 2.42 H new ATOM 0 HG21 THR A 23 -7.873 3.713 -8.587 1.00 73.00 H new ATOM 0 HG22 THR A 23 -6.914 4.571 -7.357 1.00 73.00 H new ATOM 0 HG23 THR A 23 -6.168 3.278 -8.326 1.00 73.00 H new ATOM 220 N GLY A 24 -6.178 0.694 -4.032 1.00 51.13 N ATOM 221 CA GLY A 24 -6.619 -0.125 -2.918 1.00 61.32 C ATOM 222 C GLY A 24 -6.626 -1.605 -3.253 1.00 41.45 C ATOM 223 O GLY A 24 -7.641 -2.280 -3.088 1.00 43.12 O ATOM 0 H GLY A 24 -5.229 0.505 -4.354 1.00 51.13 H new ATOM 0 HA2 GLY A 24 -5.965 0.048 -2.063 1.00 61.32 H new ATOM 0 HA3 GLY A 24 -7.622 0.182 -2.620 1.00 61.32 H new ATOM 227 N TRP A 25 -5.491 -2.107 -3.726 1.00 54.13 N ATOM 228 CA TRP A 25 -5.371 -3.515 -4.087 1.00 44.31 C ATOM 229 C TRP A 25 -4.185 -4.159 -3.378 1.00 24.34 C ATOM 230 O TRP A 25 -3.480 -4.988 -3.955 1.00 3.20 O ATOM 231 CB TRP A 25 -5.217 -3.662 -5.602 1.00 62.51 C ATOM 232 CG TRP A 25 -3.791 -3.618 -6.061 1.00 50.11 C ATOM 233 CD1 TRP A 25 -2.880 -2.632 -5.810 1.00 63.31 C ATOM 234 CD2 TRP A 25 -3.113 -4.601 -6.852 1.00 14.03 C ATOM 235 NE1 TRP A 25 -1.677 -2.943 -6.398 1.00 20.12 N ATOM 236 CE2 TRP A 25 -1.794 -4.147 -7.042 1.00 51.54 C ATOM 237 CE3 TRP A 25 -3.494 -5.821 -7.417 1.00 21.52 C ATOM 238 CZ2 TRP A 25 -0.856 -4.870 -7.774 1.00 43.52 C ATOM 239 CZ3 TRP A 25 -2.561 -6.539 -8.142 1.00 11.32 C ATOM 240 CH2 TRP A 25 -1.255 -6.062 -8.315 1.00 40.45 C ATOM 0 H TRP A 25 -4.641 -1.561 -3.868 1.00 54.13 H new ATOM 0 HA TRP A 25 -6.280 -4.025 -3.770 1.00 44.31 H new ATOM 0 HB2 TRP A 25 -5.663 -4.606 -5.915 1.00 62.51 H new ATOM 0 HB3 TRP A 25 -5.775 -2.866 -6.096 1.00 62.51 H new ATOM 0 HD1 TRP A 25 -3.076 -1.739 -5.234 1.00 63.31 H new ATOM 0 HE1 TRP A 25 -0.834 -2.370 -6.361 1.00 20.12 H new ATOM 0 HE3 TRP A 25 -4.499 -6.196 -7.290 1.00 21.52 H new ATOM 0 HZ2 TRP A 25 0.151 -4.503 -7.910 1.00 43.52 H new ATOM 0 HZ3 TRP A 25 -2.844 -7.484 -8.582 1.00 11.32 H new ATOM 0 HH2 TRP A 25 -0.549 -6.647 -8.887 1.00 40.45 H new ATOM 251 N LEU A 26 -3.971 -3.774 -2.125 1.00 23.22 N ATOM 252 CA LEU A 26 -2.870 -4.315 -1.336 1.00 23.42 C ATOM 253 C LEU A 26 -3.129 -4.136 0.156 1.00 4.44 C ATOM 254 O LEU A 26 -3.903 -3.277 0.579 1.00 54.14 O ATOM 255 CB LEU A 26 -1.556 -3.635 -1.723 1.00 11.33 C ATOM 256 CG LEU A 26 -1.543 -2.107 -1.644 1.00 23.53 C ATOM 257 CD1 LEU A 26 -0.165 -1.605 -1.244 1.00 2.31 C ATOM 258 CD2 LEU A 26 -1.969 -1.501 -2.972 1.00 54.44 C ATOM 0 H LEU A 26 -4.545 -3.089 -1.633 1.00 23.22 H new ATOM 0 HA LEU A 26 -2.795 -5.382 -1.547 1.00 23.42 H new ATOM 0 HB2 LEU A 26 -0.767 -4.019 -1.077 1.00 11.33 H new ATOM 0 HB3 LEU A 26 -1.304 -3.929 -2.742 1.00 11.33 H new ATOM 0 HG LEU A 26 -2.256 -1.796 -0.880 1.00 23.53 H new ATOM 0 HD11 LEU A 26 -0.175 -0.516 -1.193 1.00 2.31 H new ATOM 0 HD12 LEU A 26 0.101 -2.012 -0.268 1.00 2.31 H new ATOM 0 HD13 LEU A 26 0.568 -1.927 -1.984 1.00 2.31 H new ATOM 0 HD21 LEU A 26 -1.954 -0.414 -2.897 1.00 54.44 H new ATOM 0 HD22 LEU A 26 -1.281 -1.821 -3.755 1.00 54.44 H new ATOM 0 HD23 LEU A 26 -2.978 -1.834 -3.217 1.00 54.44 H new ATOM 270 N PRO A 27 -2.465 -4.964 0.977 1.00 71.04 N ATOM 271 CA PRO A 27 -2.605 -4.914 2.436 1.00 50.24 C ATOM 272 C PRO A 27 -1.979 -3.659 3.035 1.00 41.22 C ATOM 273 O PRO A 27 -1.673 -2.702 2.322 1.00 32.44 O ATOM 274 CB PRO A 27 -1.855 -6.163 2.906 1.00 11.02 C ATOM 275 CG PRO A 27 -0.869 -6.443 1.827 1.00 55.24 C ATOM 276 CD PRO A 27 -1.525 -6.012 0.544 1.00 10.22 C ATOM 0 HA PRO A 27 -3.650 -4.886 2.746 1.00 50.24 H new ATOM 0 HB2 PRO A 27 -1.358 -5.990 3.861 1.00 11.02 H new ATOM 0 HB3 PRO A 27 -2.535 -7.003 3.048 1.00 11.02 H new ATOM 0 HG2 PRO A 27 0.058 -5.895 1.994 1.00 55.24 H new ATOM 0 HG3 PRO A 27 -0.613 -7.502 1.798 1.00 55.24 H new ATOM 0 HD2 PRO A 27 -0.797 -5.628 -0.171 1.00 10.22 H new ATOM 0 HD3 PRO A 27 -2.042 -6.840 0.059 1.00 10.22 H new