USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 127 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 12 SER OG : rot 180:sc= 0.138 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N GLY A 10 2.352 6.861 0.230 1.00 0.00 N ATOM 134 CA GLY A 10 2.803 6.117 1.440 1.00 0.00 C ATOM 135 C GLY A 10 3.844 5.069 1.042 1.00 0.00 C ATOM 136 O GLY A 10 3.501 3.972 0.646 1.00 0.00 O ATOM 0 HA2 GLY A 10 3.229 6.809 2.167 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.952 5.634 1.920 1.00 0.00 H new ATOM 140 N PRO A 11 5.088 5.446 1.161 1.00 0.00 N ATOM 141 CA PRO A 11 6.200 4.531 0.810 1.00 0.00 C ATOM 142 C PRO A 11 6.401 3.486 1.911 1.00 0.00 C ATOM 143 O PRO A 11 6.518 2.307 1.646 1.00 0.00 O ATOM 144 CB PRO A 11 7.408 5.459 0.719 1.00 0.00 C ATOM 145 CG PRO A 11 7.072 6.631 1.587 1.00 0.00 C ATOM 146 CD PRO A 11 5.568 6.751 1.628 1.00 0.00 C ATOM 0 HA PRO A 11 6.023 3.974 -0.110 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.314 4.961 1.064 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.588 5.770 -0.310 1.00 0.00 H new ATOM 0 HG2 PRO A 11 7.473 6.491 2.591 1.00 0.00 H new ATOM 0 HG3 PRO A 11 7.518 7.543 1.190 1.00 0.00 H new ATOM 0 HD2 PRO A 11 5.213 6.968 2.636 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.216 7.558 0.985 1.00 0.00 H new ATOM 154 N SER A 12 6.445 3.911 3.145 1.00 0.00 N ATOM 155 CA SER A 12 6.642 2.944 4.264 1.00 0.00 C ATOM 156 C SER A 12 5.390 2.081 4.447 1.00 0.00 C ATOM 157 O SER A 12 5.425 0.878 4.281 1.00 0.00 O ATOM 158 CB SER A 12 6.882 3.810 5.498 1.00 0.00 C ATOM 159 OG SER A 12 6.067 4.973 5.421 1.00 0.00 O ATOM 0 H SER A 12 6.353 4.887 3.427 1.00 0.00 H new ATOM 0 HA SER A 12 7.471 2.262 4.078 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.649 3.248 6.402 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.933 4.092 5.560 1.00 0.00 H new ATOM 0 HG SER A 12 6.217 5.531 6.213 1.00 0.00 H new ATOM 165 N VAL A 13 4.285 2.686 4.791 1.00 0.00 N ATOM 166 CA VAL A 13 3.036 1.896 4.985 1.00 0.00 C ATOM 167 C VAL A 13 2.826 0.943 3.806 1.00 0.00 C ATOM 168 O VAL A 13 2.292 -0.138 3.956 1.00 0.00 O ATOM 169 CB VAL A 13 1.916 2.934 5.044 1.00 0.00 C ATOM 170 CG1 VAL A 13 0.566 2.223 5.169 1.00 0.00 C ATOM 171 CG2 VAL A 13 2.127 3.840 6.257 1.00 0.00 C ATOM 0 H VAL A 13 4.194 3.690 4.946 1.00 0.00 H new ATOM 0 HA VAL A 13 3.070 1.283 5.886 1.00 0.00 H new ATOM 0 HB VAL A 13 1.928 3.534 4.134 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.233 2.964 5.211 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.415 1.575 4.306 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.553 1.624 6.079 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.329 4.581 6.301 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.115 3.239 7.166 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.088 4.347 6.170 1.00 0.00 H new ATOM 181 N TRP A 14 3.244 1.334 2.633 1.00 0.00 N ATOM 182 CA TRP A 14 3.071 0.447 1.448 1.00 0.00 C ATOM 183 C TRP A 14 4.004 -0.761 1.559 1.00 0.00 C ATOM 184 O TRP A 14 3.626 -1.878 1.270 1.00 0.00 O ATOM 185 CB TRP A 14 3.450 1.312 0.244 1.00 0.00 C ATOM 186 CG TRP A 14 3.487 0.463 -0.986 1.00 0.00 C ATOM 187 CD1 TRP A 14 4.599 0.186 -1.704 1.00 0.00 C ATOM 188 CD2 TRP A 14 2.388 -0.220 -1.654 1.00 0.00 C ATOM 189 NE1 TRP A 14 4.252 -0.625 -2.770 1.00 0.00 N ATOM 190 CE2 TRP A 14 2.899 -0.902 -2.781 1.00 0.00 C ATOM 191 CE3 TRP A 14 1.009 -0.313 -1.392 1.00 0.00 C ATOM 192 CZ2 TRP A 14 2.073 -1.651 -3.622 1.00 0.00 C ATOM 193 CZ3 TRP A 14 0.174 -1.064 -2.234 1.00 0.00 C ATOM 194 CH2 TRP A 14 0.705 -1.732 -3.348 1.00 0.00 C ATOM 0 H TRP A 14 3.697 2.228 2.444 1.00 0.00 H new ATOM 0 HA TRP A 14 2.056 0.060 1.364 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.728 2.119 0.120 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.422 1.777 0.408 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.595 0.540 -1.482 1.00 0.00 H new ATOM 0 HE1 TRP A 14 4.914 -0.975 -3.462 1.00 0.00 H new ATOM 0 HE3 TRP A 14 0.590 0.197 -0.537 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.488 -2.163 -4.477 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.883 -1.128 -2.023 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.057 -2.308 -3.993 1.00 0.00 H new ATOM 205 N ALA A 15 5.220 -0.544 1.983 1.00 0.00 N ATOM 206 CA ALA A 15 6.174 -1.682 2.119 1.00 0.00 C ATOM 207 C ALA A 15 5.707 -2.624 3.233 1.00 0.00 C ATOM 208 O ALA A 15 6.046 -3.789 3.256 1.00 0.00 O ATOM 209 CB ALA A 15 7.512 -1.037 2.485 1.00 0.00 C ATOM 0 H ALA A 15 5.593 0.370 2.240 1.00 0.00 H new ATOM 0 HA ALA A 15 6.247 -2.275 1.208 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.269 -1.812 2.603 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.814 -0.352 1.693 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.407 -0.487 3.420 1.00 0.00 H new ATOM 215 N TYR A 16 4.926 -2.126 4.153 1.00 0.00 N ATOM 216 CA TYR A 16 4.433 -2.990 5.262 1.00 0.00 C ATOM 217 C TYR A 16 3.289 -3.881 4.765 1.00 0.00 C ATOM 218 O TYR A 16 3.268 -5.071 5.005 1.00 0.00 O ATOM 219 CB TYR A 16 3.931 -2.017 6.330 1.00 0.00 C ATOM 220 CG TYR A 16 4.026 -2.665 7.690 1.00 0.00 C ATOM 221 CD1 TYR A 16 5.220 -3.276 8.092 1.00 0.00 C ATOM 222 CD2 TYR A 16 2.921 -2.656 8.549 1.00 0.00 C ATOM 223 CE1 TYR A 16 5.309 -3.876 9.354 1.00 0.00 C ATOM 224 CE2 TYR A 16 3.010 -3.255 9.811 1.00 0.00 C ATOM 225 CZ TYR A 16 4.204 -3.866 10.213 1.00 0.00 C ATOM 226 OH TYR A 16 4.292 -4.457 11.457 1.00 0.00 O ATOM 0 H TYR A 16 4.608 -1.157 4.184 1.00 0.00 H new ATOM 0 HA TYR A 16 5.208 -3.652 5.648 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.523 -1.102 6.310 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.899 -1.734 6.122 1.00 0.00 H new ATOM 0 HD1 TYR A 16 6.072 -3.284 7.429 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.999 -2.187 8.238 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.230 -4.346 9.665 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.158 -3.246 10.474 1.00 0.00 H new ATOM 0 HH TYR A 16 3.437 -4.360 11.926 1.00 0.00 H new ATOM 236 N LEU A 17 2.342 -3.313 4.070 1.00 0.00 N ATOM 237 CA LEU A 17 1.203 -4.126 3.556 1.00 0.00 C ATOM 238 C LEU A 17 1.701 -5.082 2.463 1.00 0.00 C ATOM 239 O LEU A 17 1.081 -6.085 2.169 1.00 0.00 O ATOM 240 CB LEU A 17 0.198 -3.086 3.014 1.00 0.00 C ATOM 241 CG LEU A 17 -0.117 -3.332 1.532 1.00 0.00 C ATOM 242 CD1 LEU A 17 -0.972 -4.592 1.392 1.00 0.00 C ATOM 243 CD2 LEU A 17 -0.884 -2.131 0.969 1.00 0.00 C ATOM 0 H LEU A 17 2.307 -2.321 3.836 1.00 0.00 H new ATOM 0 HA LEU A 17 0.740 -4.756 4.315 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.723 -3.130 3.596 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.606 -2.083 3.139 1.00 0.00 H new ATOM 0 HG LEU A 17 0.814 -3.463 0.980 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.195 -4.765 0.339 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.428 -5.447 1.793 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.903 -4.463 1.943 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.109 -2.304 -0.084 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.814 -2.002 1.522 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.275 -1.232 1.067 1.00 0.00 H new ATOM 255 N VAL A 18 2.817 -4.774 1.863 1.00 0.00 N ATOM 256 CA VAL A 18 3.358 -5.657 0.792 1.00 0.00 C ATOM 257 C VAL A 18 4.135 -6.823 1.410 1.00 0.00 C ATOM 258 O VAL A 18 3.876 -7.974 1.124 1.00 0.00 O ATOM 259 CB VAL A 18 4.290 -4.762 -0.023 1.00 0.00 C ATOM 260 CG1 VAL A 18 5.102 -5.620 -0.996 1.00 0.00 C ATOM 261 CG2 VAL A 18 3.457 -3.748 -0.812 1.00 0.00 C ATOM 0 H VAL A 18 3.379 -3.948 2.068 1.00 0.00 H new ATOM 0 HA VAL A 18 2.570 -6.093 0.177 1.00 0.00 H new ATOM 0 HB VAL A 18 4.968 -4.235 0.649 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.767 -4.981 -1.577 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.693 -6.345 -0.436 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.425 -6.147 -1.669 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.119 -3.108 -1.395 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.780 -4.277 -1.483 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.877 -3.137 -0.120 1.00 0.00 H new ATOM 271 N ALA A 19 5.083 -6.532 2.256 1.00 0.00 N ATOM 272 CA ALA A 19 5.875 -7.626 2.892 1.00 0.00 C ATOM 273 C ALA A 19 4.952 -8.542 3.699 1.00 0.00 C ATOM 274 O ALA A 19 5.150 -9.739 3.761 1.00 0.00 O ATOM 275 CB ALA A 19 6.865 -6.914 3.813 1.00 0.00 C ATOM 0 H ALA A 19 5.345 -5.587 2.535 1.00 0.00 H new ATOM 0 HA ALA A 19 6.382 -8.252 2.158 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.487 -7.652 4.319 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.498 -6.250 3.224 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.318 -6.331 4.554 1.00 0.00 H new ATOM 281 N LEU A 20 3.943 -7.991 4.316 1.00 0.00 N ATOM 282 CA LEU A 20 3.008 -8.833 5.117 1.00 0.00 C ATOM 283 C LEU A 20 2.132 -9.678 4.189 1.00 0.00 C ATOM 284 O LEU A 20 1.962 -10.864 4.393 1.00 0.00 O ATOM 285 CB LEU A 20 2.156 -7.841 5.908 1.00 0.00 C ATOM 286 CG LEU A 20 2.614 -7.829 7.367 1.00 0.00 C ATOM 287 CD1 LEU A 20 2.587 -6.396 7.903 1.00 0.00 C ATOM 288 CD2 LEU A 20 1.675 -8.703 8.203 1.00 0.00 C ATOM 0 H LEU A 20 3.725 -6.995 4.301 1.00 0.00 H new ATOM 0 HA LEU A 20 3.535 -9.526 5.773 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.247 -6.843 5.479 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.104 -8.119 5.848 1.00 0.00 H new ATOM 0 HG LEU A 20 3.630 -8.220 7.430 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.914 -6.390 8.943 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.256 -5.773 7.309 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.572 -6.003 7.839 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.001 -8.695 9.243 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.660 -8.312 8.138 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.695 -9.725 7.824 1.00 0.00 H new ATOM 300 N VAL A 21 1.577 -9.082 3.170 1.00 0.00 N ATOM 301 CA VAL A 21 0.717 -9.859 2.232 1.00 0.00 C ATOM 302 C VAL A 21 1.568 -10.877 1.466 1.00 0.00 C ATOM 303 O VAL A 21 1.066 -11.856 0.950 1.00 0.00 O ATOM 304 CB VAL A 21 0.132 -8.823 1.275 1.00 0.00 C ATOM 305 CG1 VAL A 21 -0.472 -9.532 0.062 1.00 0.00 C ATOM 306 CG2 VAL A 21 -0.961 -8.027 1.993 1.00 0.00 C ATOM 0 H VAL A 21 1.681 -8.092 2.946 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.063 -10.416 2.750 1.00 0.00 H new ATOM 0 HB VAL A 21 0.921 -8.147 0.946 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.890 -8.792 -0.621 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.304 -10.102 -0.450 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.261 -10.208 0.391 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.380 -7.287 1.311 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.749 -8.705 2.321 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.534 -7.522 2.859 1.00 0.00 H new ATOM 316 N GLY A 22 2.851 -10.651 1.392 1.00 0.00 N ATOM 317 CA GLY A 22 3.735 -11.603 0.664 1.00 0.00 C ATOM 318 C GLY A 22 3.938 -12.858 1.514 1.00 0.00 C ATOM 319 O GLY A 22 4.139 -13.941 1.002 1.00 0.00 O ATOM 0 H GLY A 22 3.325 -9.848 1.805 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.291 -11.868 -0.295 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.696 -11.135 0.452 1.00 0.00 H new ATOM 323 N ALA A 23 3.884 -12.719 2.811 1.00 0.00 N ATOM 324 CA ALA A 23 4.069 -13.903 3.697 1.00 0.00 C ATOM 325 C ALA A 23 2.964 -14.929 3.440 1.00 0.00 C ATOM 326 O ALA A 23 3.117 -16.103 3.714 1.00 0.00 O ATOM 327 CB ALA A 23 3.968 -13.350 5.120 1.00 0.00 C ATOM 0 H ALA A 23 3.720 -11.836 3.295 1.00 0.00 H new ATOM 0 HA ALA A 23 5.019 -14.408 3.523 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.094 -14.162 5.836 1.00 0.00 H new ATOM 0 HB2 ALA A 23 4.747 -12.604 5.277 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.991 -12.889 5.263 1.00 0.00 H new ATOM 333 N ALA A 24 1.851 -14.495 2.915 1.00 0.00 N ATOM 334 CA ALA A 24 0.733 -15.443 2.639 1.00 0.00 C ATOM 335 C ALA A 24 1.104 -16.376 1.484 1.00 0.00 C ATOM 336 O ALA A 24 0.749 -17.538 1.475 1.00 0.00 O ATOM 337 CB ALA A 24 -0.450 -14.554 2.253 1.00 0.00 C ATOM 0 H ALA A 24 1.667 -13.524 2.665 1.00 0.00 H new ATOM 0 HA ALA A 24 0.505 -16.076 3.496 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.317 -15.177 2.033 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.685 -13.883 3.079 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.192 -13.968 1.371 1.00 0.00 H new ATOM 343 N ALA A 25 1.816 -15.878 0.510 1.00 0.00 N ATOM 344 CA ALA A 25 2.209 -16.738 -0.641 1.00 0.00 C ATOM 345 C ALA A 25 3.342 -17.681 -0.230 1.00 0.00 C ATOM 346 O ALA A 25 3.756 -18.539 -0.984 1.00 0.00 O ATOM 347 CB ALA A 25 2.687 -15.765 -1.719 1.00 0.00 C ATOM 0 H ALA A 25 2.142 -14.913 0.462 1.00 0.00 H new ATOM 0 HA ALA A 25 1.386 -17.361 -0.991 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.995 -16.324 -2.603 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.875 -15.087 -1.983 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.532 -15.189 -1.341 1.00 0.00 H new ATOM 353 N VAL A 26 3.846 -17.530 0.965 1.00 0.00 N ATOM 354 CA VAL A 26 4.950 -18.417 1.429 1.00 0.00 C ATOM 355 C VAL A 26 4.395 -19.532 2.315 1.00 0.00 C ATOM 356 O VAL A 26 5.068 -20.502 2.606 1.00 0.00 O ATOM 357 CB VAL A 26 5.877 -17.503 2.231 1.00 0.00 C ATOM 358 CG1 VAL A 26 6.980 -18.338 2.882 1.00 0.00 C ATOM 359 CG2 VAL A 26 6.507 -16.469 1.296 1.00 0.00 C ATOM 0 H VAL A 26 3.540 -16.830 1.640 1.00 0.00 H new ATOM 0 HA VAL A 26 5.469 -18.901 0.602 1.00 0.00 H new ATOM 0 HB VAL A 26 5.303 -16.993 3.005 1.00 0.00 H new ATOM 0 HG11 VAL A 26 7.641 -17.686 3.454 1.00 0.00 H new ATOM 0 HG12 VAL A 26 6.533 -19.076 3.548 1.00 0.00 H new ATOM 0 HG13 VAL A 26 7.554 -18.849 2.109 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.168 -15.817 1.867 1.00 0.00 H new ATOM 0 HG22 VAL A 26 7.081 -16.980 0.522 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.722 -15.873 0.831 1.00 0.00 H new ATOM 369 N THR A 27 3.170 -19.403 2.750 1.00 0.00 N ATOM 370 CA THR A 27 2.571 -20.457 3.619 1.00 0.00 C ATOM 371 C THR A 27 1.480 -21.215 2.857 1.00 0.00 C ATOM 372 O THR A 27 1.183 -22.355 3.149 1.00 0.00 O ATOM 373 CB THR A 27 1.971 -19.699 4.804 1.00 0.00 C ATOM 374 OG1 THR A 27 1.664 -20.616 5.845 1.00 0.00 O ATOM 375 CG2 THR A 27 0.696 -18.979 4.362 1.00 0.00 C ATOM 0 H THR A 27 2.559 -18.614 2.541 1.00 0.00 H new ATOM 0 HA THR A 27 3.306 -21.196 3.938 1.00 0.00 H new ATOM 0 HB THR A 27 2.691 -18.965 5.167 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.281 -20.131 6.606 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.271 -18.440 5.208 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.934 -18.274 3.565 1.00 0.00 H new ATOM 0 HG23 THR A 27 -0.026 -19.709 3.997 1.00 0.00 H new