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 -93:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 138 N GLY A 18 -1.011 6.763 -5.322 1.00 74.32 N ATOM 139 CA GLY A 18 -1.634 5.810 -6.222 1.00 41.22 C ATOM 140 C GLY A 18 -2.147 6.462 -7.491 1.00 21.14 C ATOM 141 O GLY A 18 -1.945 7.656 -7.709 1.00 11.33 O ATOM 0 HA2 GLY A 18 -0.913 5.035 -6.481 1.00 41.22 H new ATOM 0 HA3 GLY A 18 -2.461 5.318 -5.710 1.00 41.22 H new ATOM 145 N SER A 19 -2.812 5.675 -8.331 1.00 21.24 N ATOM 146 CA SER A 19 -3.351 6.181 -9.588 1.00 61.23 C ATOM 147 C SER A 19 -4.540 5.341 -10.047 1.00 50.44 C ATOM 148 O SER A 19 -5.481 5.854 -10.650 1.00 43.32 O ATOM 149 CB SER A 19 -2.267 6.184 -10.667 1.00 10.55 C ATOM 150 OG SER A 19 -2.436 5.100 -11.563 1.00 73.42 O ATOM 0 H SER A 19 -2.990 4.685 -8.164 1.00 21.24 H new ATOM 0 HA SER A 19 -3.693 7.203 -9.423 1.00 61.23 H new ATOM 0 HB2 SER A 19 -2.301 7.124 -11.218 1.00 10.55 H new ATOM 0 HB3 SER A 19 -1.284 6.124 -10.200 1.00 10.55 H new ATOM 0 HG SER A 19 -1.732 5.126 -12.244 1.00 73.42 H new ATOM 156 N GLY A 20 -4.487 4.044 -9.756 1.00 50.31 N ATOM 157 CA GLY A 20 -5.564 3.152 -10.146 1.00 15.34 C ATOM 158 C GLY A 20 -5.722 1.984 -9.194 1.00 72.33 C ATOM 159 O GLY A 20 -6.566 2.014 -8.299 1.00 72.25 O ATOM 0 H GLY A 20 -3.718 3.596 -9.258 1.00 50.31 H new ATOM 0 HA2 GLY A 20 -6.498 3.712 -10.188 1.00 15.34 H new ATOM 0 HA3 GLY A 20 -5.373 2.775 -11.151 1.00 15.34 H new ATOM 163 N TRP A 21 -4.909 0.951 -9.388 1.00 22.15 N ATOM 164 CA TRP A 21 -4.964 -0.234 -8.540 1.00 72.52 C ATOM 165 C TRP A 21 -4.623 0.113 -7.096 1.00 0.12 C ATOM 166 O TRP A 21 -5.044 -0.574 -6.165 1.00 34.11 O ATOM 167 CB TRP A 21 -4.003 -1.304 -9.061 1.00 74.24 C ATOM 168 CG TRP A 21 -2.803 -0.737 -9.757 1.00 0.40 C ATOM 169 CD1 TRP A 21 -2.035 0.314 -9.341 1.00 21.33 C ATOM 170 CD2 TRP A 21 -2.234 -1.188 -10.991 1.00 50.42 C ATOM 171 NE1 TRP A 21 -1.023 0.543 -10.243 1.00 45.01 N ATOM 172 CE2 TRP A 21 -1.123 -0.365 -11.263 1.00 22.55 C ATOM 173 CE3 TRP A 21 -2.554 -2.207 -11.892 1.00 51.15 C ATOM 174 CZ2 TRP A 21 -0.334 -0.532 -12.398 1.00 43.22 C ATOM 175 CZ3 TRP A 21 -1.770 -2.371 -13.018 1.00 60.54 C ATOM 176 CH2 TRP A 21 -0.670 -1.538 -13.262 1.00 31.25 C ATOM 0 H TRP A 21 -4.205 0.910 -10.125 1.00 22.15 H new ATOM 0 HA TRP A 21 -5.981 -0.624 -8.569 1.00 72.52 H new ATOM 0 HB2 TRP A 21 -3.672 -1.922 -8.226 1.00 74.24 H new ATOM 0 HB3 TRP A 21 -4.538 -1.958 -9.749 1.00 74.24 H new ATOM 0 HD1 TRP A 21 -2.199 0.881 -8.437 1.00 21.33 H new ATOM 0 HE1 TRP A 21 -0.313 1.271 -10.165 1.00 45.01 H new ATOM 0 HE3 TRP A 21 -3.399 -2.855 -11.712 1.00 51.15 H new ATOM 0 HZ2 TRP A 21 0.513 0.110 -12.589 1.00 43.22 H new ATOM 0 HZ3 TRP A 21 -2.009 -3.154 -13.722 1.00 60.54 H new ATOM 0 HH2 TRP A 21 -0.075 -1.693 -14.150 1.00 31.25 H new ATOM 187 N LEU A 22 -3.858 1.184 -6.915 1.00 42.32 N ATOM 188 CA LEU A 22 -3.460 1.623 -5.582 1.00 42.41 C ATOM 189 C LEU A 22 -4.660 2.145 -4.799 1.00 22.43 C ATOM 190 O LEU A 22 -4.520 2.637 -3.679 1.00 63.43 O ATOM 191 CB LEU A 22 -2.390 2.713 -5.681 1.00 62.14 C ATOM 192 CG LEU A 22 -1.015 2.260 -6.174 1.00 11.12 C ATOM 193 CD1 LEU A 22 -0.880 0.749 -6.065 1.00 32.44 C ATOM 194 CD2 LEU A 22 -0.786 2.717 -7.608 1.00 65.34 C ATOM 0 H LEU A 22 -3.501 1.764 -7.674 1.00 42.32 H new ATOM 0 HA LEU A 22 -3.049 0.764 -5.052 1.00 42.41 H new ATOM 0 HB2 LEU A 22 -2.755 3.493 -6.349 1.00 62.14 H new ATOM 0 HB3 LEU A 22 -2.270 3.167 -4.697 1.00 62.14 H new ATOM 0 HG LEU A 22 -0.254 2.718 -5.542 1.00 11.12 H new ATOM 0 HD11 LEU A 22 0.105 0.445 -6.420 1.00 32.44 H new ATOM 0 HD12 LEU A 22 -0.999 0.447 -5.024 1.00 32.44 H new ATOM 0 HD13 LEU A 22 -1.648 0.270 -6.672 1.00 32.44 H new ATOM 0 HD21 LEU A 22 0.197 2.386 -7.943 1.00 65.34 H new ATOM 0 HD22 LEU A 22 -1.552 2.288 -8.253 1.00 65.34 H new ATOM 0 HD23 LEU A 22 -0.839 3.805 -7.656 1.00 65.34 H new ATOM 206 N THR A 23 -5.843 2.032 -5.395 1.00 20.25 N ATOM 207 CA THR A 23 -7.069 2.490 -4.755 1.00 44.01 C ATOM 208 C THR A 23 -7.530 1.508 -3.682 1.00 34.32 C ATOM 209 O THR A 23 -8.672 1.559 -3.230 1.00 31.03 O ATOM 210 CB THR A 23 -8.203 2.681 -5.780 1.00 54.22 C ATOM 211 OG1 THR A 23 -8.381 1.481 -6.542 1.00 60.32 O ATOM 212 CG2 THR A 23 -7.896 3.840 -6.716 1.00 30.21 C ATOM 0 H THR A 23 -5.977 1.627 -6.321 1.00 20.25 H new ATOM 0 HA THR A 23 -6.842 3.451 -4.293 1.00 44.01 H new ATOM 0 HB THR A 23 -9.121 2.906 -5.237 1.00 54.22 H new ATOM 0 HG1 THR A 23 -7.852 1.535 -7.365 1.00 60.32 H new ATOM 0 HG21 THR A 23 -8.711 3.956 -7.431 1.00 30.21 H new ATOM 0 HG22 THR A 23 -7.789 4.757 -6.137 1.00 30.21 H new ATOM 0 HG23 THR A 23 -6.969 3.639 -7.252 1.00 30.21 H new ATOM 220 N GLY A 24 -6.631 0.615 -3.280 1.00 72.22 N ATOM 221 CA GLY A 24 -6.965 -0.367 -2.264 1.00 41.51 C ATOM 222 C GLY A 24 -6.837 -1.790 -2.768 1.00 51.52 C ATOM 223 O GLY A 24 -7.772 -2.582 -2.652 1.00 74.14 O ATOM 0 H GLY A 24 -5.678 0.554 -3.639 1.00 72.22 H new ATOM 0 HA2 GLY A 24 -6.312 -0.230 -1.402 1.00 41.51 H new ATOM 0 HA3 GLY A 24 -7.985 -0.197 -1.921 1.00 41.51 H new ATOM 227 N TRP A 25 -5.679 -2.115 -3.331 1.00 72.02 N ATOM 228 CA TRP A 25 -5.433 -3.454 -3.856 1.00 2.43 C ATOM 229 C TRP A 25 -4.147 -4.037 -3.281 1.00 1.21 C ATOM 230 O TRP A 25 -3.382 -4.694 -3.988 1.00 21.52 O ATOM 231 CB TRP A 25 -5.354 -3.417 -5.383 1.00 33.34 C ATOM 232 CG TRP A 25 -3.964 -3.200 -5.900 1.00 30.20 C ATOM 233 CD1 TRP A 25 -3.120 -2.176 -5.578 1.00 54.43 C ATOM 234 CD2 TRP A 25 -3.259 -4.025 -6.833 1.00 15.51 C ATOM 235 NE1 TRP A 25 -1.931 -2.315 -6.254 1.00 21.40 N ATOM 236 CE2 TRP A 25 -1.991 -3.442 -7.030 1.00 2.22 C ATOM 237 CE3 TRP A 25 -3.572 -5.200 -7.521 1.00 60.21 C ATOM 238 CZ2 TRP A 25 -1.042 -3.995 -7.886 1.00 1.02 C ATOM 239 CZ3 TRP A 25 -2.629 -5.748 -8.369 1.00 34.43 C ATOM 240 CH2 TRP A 25 -1.376 -5.146 -8.546 1.00 42.04 C ATOM 0 H TRP A 25 -4.896 -1.470 -3.436 1.00 72.02 H new ATOM 0 HA TRP A 25 -6.264 -4.094 -3.557 1.00 2.43 H new ATOM 0 HB2 TRP A 25 -5.741 -4.355 -5.783 1.00 33.34 H new ATOM 0 HB3 TRP A 25 -6.000 -2.622 -5.754 1.00 33.34 H new ATOM 0 HD1 TRP A 25 -3.352 -1.374 -4.893 1.00 54.43 H new ATOM 0 HE1 TRP A 25 -1.134 -1.682 -6.188 1.00 21.40 H new ATOM 0 HE3 TRP A 25 -4.535 -5.672 -7.392 1.00 60.21 H new ATOM 0 HZ2 TRP A 25 -0.076 -3.532 -8.024 1.00 1.02 H new ATOM 0 HZ3 TRP A 25 -2.862 -6.656 -8.905 1.00 34.43 H new ATOM 0 HH2 TRP A 25 -0.660 -5.599 -9.216 1.00 42.04 H new ATOM 251 N LEU A 26 -3.915 -3.792 -1.997 1.00 64.15 N ATOM 252 CA LEU A 26 -2.720 -4.294 -1.326 1.00 23.15 C ATOM 253 C LEU A 26 -3.023 -4.666 0.121 1.00 5.23 C ATOM 254 O LEU A 26 -4.018 -4.233 0.704 1.00 33.44 O ATOM 255 CB LEU A 26 -1.607 -3.247 -1.373 1.00 11.44 C ATOM 256 CG LEU A 26 -2.038 -1.797 -1.141 1.00 73.23 C ATOM 257 CD1 LEU A 26 -2.678 -1.223 -2.395 1.00 24.53 C ATOM 258 CD2 LEU A 26 -2.996 -1.709 0.038 1.00 72.31 C ATOM 0 H LEU A 26 -4.538 -3.249 -1.399 1.00 64.15 H new ATOM 0 HA LEU A 26 -2.389 -5.191 -1.850 1.00 23.15 H new ATOM 0 HB2 LEU A 26 -0.859 -3.507 -0.624 1.00 11.44 H new ATOM 0 HB3 LEU A 26 -1.119 -3.309 -2.345 1.00 11.44 H new ATOM 0 HG LEU A 26 -1.152 -1.207 -0.909 1.00 73.23 H new ATOM 0 HD11 LEU A 26 -2.978 -0.191 -2.211 1.00 24.53 H new ATOM 0 HD12 LEU A 26 -1.961 -1.251 -3.215 1.00 24.53 H new ATOM 0 HD13 LEU A 26 -3.555 -1.814 -2.659 1.00 24.53 H new ATOM 0 HD21 LEU A 26 -3.293 -0.671 0.189 1.00 72.31 H new ATOM 0 HD22 LEU A 26 -3.880 -2.313 -0.166 1.00 72.31 H new ATOM 0 HD23 LEU A 26 -2.502 -2.080 0.936 1.00 72.31 H new ATOM 270 N PRO A 27 -2.145 -5.486 0.718 1.00 23.03 N ATOM 271 CA PRO A 27 -2.296 -5.931 2.107 1.00 25.23 C ATOM 272 C PRO A 27 -2.071 -4.802 3.106 1.00 14.30 C ATOM 273 O PRO A 27 -2.044 -3.628 2.737 1.00 13.51 O ATOM 274 CB PRO A 27 -1.213 -7.002 2.256 1.00 1.15 C ATOM 275 CG PRO A 27 -0.186 -6.645 1.237 1.00 42.51 C ATOM 276 CD PRO A 27 -0.938 -6.040 0.084 1.00 2.40 C ATOM 0 HA PRO A 27 -3.304 -6.293 2.311 1.00 25.23 H new ATOM 0 HB2 PRO A 27 -0.791 -7.001 3.261 1.00 1.15 H new ATOM 0 HB3 PRO A 27 -1.616 -8.000 2.080 1.00 1.15 H new ATOM 0 HG2 PRO A 27 0.538 -5.939 1.644 1.00 42.51 H new ATOM 0 HG3 PRO A 27 0.371 -7.526 0.920 1.00 42.51 H new ATOM 0 HD2 PRO A 27 -0.355 -5.266 -0.415 1.00 2.40 H new ATOM 0 HD3 PRO A 27 -1.187 -6.787 -0.670 1.00 2.40 H new