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 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 2.175 7.029 0.227 1.00 0.00 N ATOM 134 CA GLY A 10 2.241 5.977 1.282 1.00 0.00 C ATOM 135 C GLY A 10 3.359 4.988 0.950 1.00 0.00 C ATOM 136 O GLY A 10 3.104 3.832 0.680 1.00 0.00 O ATOM 0 HA2 GLY A 10 2.423 6.434 2.255 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.287 5.454 1.349 1.00 0.00 H new ATOM 140 N PRO A 11 4.567 5.483 0.982 1.00 0.00 N ATOM 141 CA PRO A 11 5.744 4.635 0.680 1.00 0.00 C ATOM 142 C PRO A 11 6.026 3.679 1.844 1.00 0.00 C ATOM 143 O PRO A 11 6.317 2.516 1.648 1.00 0.00 O ATOM 144 CB PRO A 11 6.878 5.642 0.519 1.00 0.00 C ATOM 145 CG PRO A 11 6.451 6.840 1.308 1.00 0.00 C ATOM 146 CD PRO A 11 4.944 6.863 1.298 1.00 0.00 C ATOM 0 HA PRO A 11 5.607 4.009 -0.202 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.819 5.239 0.893 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.034 5.896 -0.530 1.00 0.00 H new ATOM 0 HG2 PRO A 11 6.829 6.783 2.329 1.00 0.00 H new ATOM 0 HG3 PRO A 11 6.853 7.753 0.870 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.544 7.174 2.263 1.00 0.00 H new ATOM 0 HD3 PRO A 11 4.561 7.561 0.554 1.00 0.00 H new ATOM 154 N SER A 12 5.939 4.162 3.053 1.00 0.00 N ATOM 155 CA SER A 12 6.200 3.280 4.228 1.00 0.00 C ATOM 156 C SER A 12 5.079 2.247 4.372 1.00 0.00 C ATOM 157 O SER A 12 5.314 1.055 4.333 1.00 0.00 O ATOM 158 CB SER A 12 6.219 4.222 5.431 1.00 0.00 C ATOM 159 OG SER A 12 5.784 3.516 6.587 1.00 0.00 O ATOM 0 H SER A 12 5.699 5.127 3.279 1.00 0.00 H new ATOM 0 HA SER A 12 7.133 2.724 4.130 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.225 4.612 5.586 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.570 5.078 5.248 1.00 0.00 H new ATOM 0 HG SER A 12 5.796 4.117 7.361 1.00 0.00 H new ATOM 165 N VAL A 13 3.865 2.694 4.537 1.00 0.00 N ATOM 166 CA VAL A 13 2.731 1.738 4.682 1.00 0.00 C ATOM 167 C VAL A 13 2.725 0.749 3.514 1.00 0.00 C ATOM 168 O VAL A 13 2.303 -0.382 3.647 1.00 0.00 O ATOM 169 CB VAL A 13 1.475 2.608 4.658 1.00 0.00 C ATOM 170 CG1 VAL A 13 0.232 1.714 4.682 1.00 0.00 C ATOM 171 CG2 VAL A 13 1.465 3.523 5.884 1.00 0.00 C ATOM 0 H VAL A 13 3.609 3.680 4.578 1.00 0.00 H new ATOM 0 HA VAL A 13 2.799 1.149 5.596 1.00 0.00 H new ATOM 0 HB VAL A 13 1.471 3.213 3.751 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.663 2.335 4.665 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.237 1.060 3.810 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.236 1.109 5.589 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.569 4.144 5.867 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.470 2.917 6.790 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.349 4.161 5.869 1.00 0.00 H new ATOM 181 N TRP A 14 3.191 1.167 2.368 1.00 0.00 N ATOM 182 CA TRP A 14 3.215 0.251 1.194 1.00 0.00 C ATOM 183 C TRP A 14 4.168 -0.918 1.460 1.00 0.00 C ATOM 184 O TRP A 14 3.903 -2.045 1.092 1.00 0.00 O ATOM 185 CB TRP A 14 3.723 1.110 0.034 1.00 0.00 C ATOM 186 CG TRP A 14 4.161 0.230 -1.093 1.00 0.00 C ATOM 187 CD1 TRP A 14 5.428 0.140 -1.560 1.00 0.00 C ATOM 188 CD2 TRP A 14 3.362 -0.682 -1.901 1.00 0.00 C ATOM 189 NE1 TRP A 14 5.458 -0.769 -2.603 1.00 0.00 N ATOM 190 CE2 TRP A 14 4.209 -1.302 -2.851 1.00 0.00 C ATOM 191 CE3 TRP A 14 1.999 -1.029 -1.903 1.00 0.00 C ATOM 192 CZ2 TRP A 14 3.722 -2.233 -3.769 1.00 0.00 C ATOM 193 CZ3 TRP A 14 1.504 -1.965 -2.826 1.00 0.00 C ATOM 194 CH2 TRP A 14 2.365 -2.566 -3.758 1.00 0.00 C ATOM 0 H TRP A 14 3.556 2.104 2.195 1.00 0.00 H new ATOM 0 HA TRP A 14 2.237 -0.180 0.981 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.936 1.784 -0.303 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.554 1.732 0.366 1.00 0.00 H new ATOM 0 HD1 TRP A 14 6.277 0.688 -1.180 1.00 0.00 H new ATOM 0 HE1 TRP A 14 6.299 -1.015 -3.124 1.00 0.00 H new ATOM 0 HE3 TRP A 14 1.328 -0.573 -1.190 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 4.389 -2.693 -4.483 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.455 -2.224 -2.819 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.979 -3.285 -4.466 1.00 0.00 H new ATOM 205 N ALA A 15 5.275 -0.658 2.101 1.00 0.00 N ATOM 206 CA ALA A 15 6.242 -1.755 2.392 1.00 0.00 C ATOM 207 C ALA A 15 5.666 -2.697 3.454 1.00 0.00 C ATOM 208 O ALA A 15 5.970 -3.872 3.488 1.00 0.00 O ATOM 209 CB ALA A 15 7.493 -1.052 2.923 1.00 0.00 C ATOM 0 H ALA A 15 5.551 0.265 2.435 1.00 0.00 H new ATOM 0 HA ALA A 15 6.458 -2.360 1.511 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.254 -1.795 3.161 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.876 -0.369 2.165 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.241 -0.490 3.822 1.00 0.00 H new ATOM 215 N TYR A 16 4.835 -2.188 4.322 1.00 0.00 N ATOM 216 CA TYR A 16 4.239 -3.052 5.380 1.00 0.00 C ATOM 217 C TYR A 16 3.186 -3.981 4.769 1.00 0.00 C ATOM 218 O TYR A 16 3.021 -5.110 5.190 1.00 0.00 O ATOM 219 CB TYR A 16 3.590 -2.081 6.368 1.00 0.00 C ATOM 220 CG TYR A 16 3.703 -2.635 7.768 1.00 0.00 C ATOM 221 CD1 TYR A 16 4.944 -2.652 8.417 1.00 0.00 C ATOM 222 CD2 TYR A 16 2.567 -3.131 8.419 1.00 0.00 C ATOM 223 CE1 TYR A 16 5.049 -3.166 9.715 1.00 0.00 C ATOM 224 CE2 TYR A 16 2.672 -3.644 9.716 1.00 0.00 C ATOM 225 CZ TYR A 16 3.912 -3.661 10.365 1.00 0.00 C ATOM 226 OH TYR A 16 4.015 -4.167 11.645 1.00 0.00 O ATOM 0 H TYR A 16 4.543 -1.211 4.344 1.00 0.00 H new ATOM 0 HA TYR A 16 4.982 -3.686 5.863 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.077 -1.108 6.310 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.542 -1.929 6.109 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.820 -2.268 7.916 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.609 -3.117 7.920 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.006 -3.181 10.215 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.795 -4.027 10.217 1.00 0.00 H new ATOM 0 HH TYR A 16 3.133 -4.468 11.950 1.00 0.00 H new ATOM 236 N LEU A 17 2.474 -3.517 3.779 1.00 0.00 N ATOM 237 CA LEU A 17 1.434 -4.375 3.141 1.00 0.00 C ATOM 238 C LEU A 17 2.103 -5.391 2.206 1.00 0.00 C ATOM 239 O LEU A 17 1.618 -6.488 2.014 1.00 0.00 O ATOM 240 CB LEU A 17 0.528 -3.385 2.380 1.00 0.00 C ATOM 241 CG LEU A 17 0.372 -3.791 0.909 1.00 0.00 C ATOM 242 CD1 LEU A 17 -0.423 -5.095 0.819 1.00 0.00 C ATOM 243 CD2 LEU A 17 -0.372 -2.689 0.152 1.00 0.00 C ATOM 0 H LEU A 17 2.567 -2.581 3.384 1.00 0.00 H new ATOM 0 HA LEU A 17 0.856 -4.962 3.855 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.452 -3.347 2.855 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.951 -2.382 2.440 1.00 0.00 H new ATOM 0 HG LEU A 17 1.358 -3.936 0.467 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.533 -5.382 -0.227 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.106 -5.881 1.358 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.409 -4.951 1.262 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.483 -2.977 -0.893 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.357 -2.545 0.595 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.194 -1.759 0.214 1.00 0.00 H new ATOM 255 N VAL A 18 3.211 -5.030 1.627 1.00 0.00 N ATOM 256 CA VAL A 18 3.913 -5.970 0.708 1.00 0.00 C ATOM 257 C VAL A 18 4.623 -7.058 1.516 1.00 0.00 C ATOM 258 O VAL A 18 4.597 -8.221 1.165 1.00 0.00 O ATOM 259 CB VAL A 18 4.926 -5.107 -0.045 1.00 0.00 C ATOM 260 CG1 VAL A 18 5.877 -6.007 -0.835 1.00 0.00 C ATOM 261 CG2 VAL A 18 4.183 -4.181 -1.011 1.00 0.00 C ATOM 0 H VAL A 18 3.663 -4.124 1.749 1.00 0.00 H new ATOM 0 HA VAL A 18 3.228 -6.475 0.027 1.00 0.00 H new ATOM 0 HB VAL A 18 5.498 -4.512 0.667 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.599 -5.391 -1.372 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.404 -6.670 -0.149 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.307 -6.602 -1.548 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.902 -3.564 -1.550 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.613 -4.779 -1.722 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.503 -3.540 -0.450 1.00 0.00 H new ATOM 271 N ALA A 19 5.253 -6.691 2.597 1.00 0.00 N ATOM 272 CA ALA A 19 5.959 -7.706 3.430 1.00 0.00 C ATOM 273 C ALA A 19 4.943 -8.676 4.040 1.00 0.00 C ATOM 274 O ALA A 19 5.092 -9.880 3.956 1.00 0.00 O ATOM 275 CB ALA A 19 6.661 -6.905 4.525 1.00 0.00 C ATOM 0 H ALA A 19 5.310 -5.732 2.940 1.00 0.00 H new ATOM 0 HA ALA A 19 6.665 -8.301 2.851 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.205 -7.585 5.181 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.360 -6.203 4.071 1.00 0.00 H new ATOM 0 HB3 ALA A 19 5.920 -6.355 5.105 1.00 0.00 H new ATOM 281 N LEU A 20 3.909 -8.161 4.648 1.00 0.00 N ATOM 282 CA LEU A 20 2.881 -9.052 5.257 1.00 0.00 C ATOM 283 C LEU A 20 2.259 -9.943 4.179 1.00 0.00 C ATOM 284 O LEU A 20 2.250 -11.153 4.289 1.00 0.00 O ATOM 285 CB LEU A 20 1.833 -8.104 5.840 1.00 0.00 C ATOM 286 CG LEU A 20 1.857 -8.190 7.367 1.00 0.00 C ATOM 287 CD1 LEU A 20 0.733 -7.330 7.945 1.00 0.00 C ATOM 288 CD2 LEU A 20 1.660 -9.645 7.799 1.00 0.00 C ATOM 0 H LEU A 20 3.732 -7.162 4.749 1.00 0.00 H new ATOM 0 HA LEU A 20 3.299 -9.712 6.017 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.034 -7.082 5.520 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.843 -8.366 5.466 1.00 0.00 H new ATOM 0 HG LEU A 20 2.817 -7.828 7.736 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.751 -7.392 9.033 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.873 -6.294 7.638 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.227 -7.691 7.577 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.677 -9.707 8.887 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.701 -10.007 7.430 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.462 -10.258 7.388 1.00 0.00 H new ATOM 300 N VAL A 21 1.741 -9.351 3.137 1.00 0.00 N ATOM 301 CA VAL A 21 1.123 -10.161 2.050 1.00 0.00 C ATOM 302 C VAL A 21 2.183 -11.044 1.386 1.00 0.00 C ATOM 303 O VAL A 21 1.871 -12.017 0.728 1.00 0.00 O ATOM 304 CB VAL A 21 0.579 -9.135 1.055 1.00 0.00 C ATOM 305 CG1 VAL A 21 0.128 -9.848 -0.220 1.00 0.00 C ATOM 306 CG2 VAL A 21 -0.611 -8.403 1.678 1.00 0.00 C ATOM 0 H VAL A 21 1.719 -8.342 2.992 1.00 0.00 H new ATOM 0 HA VAL A 21 0.341 -10.825 2.419 1.00 0.00 H new ATOM 0 HB VAL A 21 1.361 -8.416 0.811 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.260 -9.116 -0.929 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.976 -10.370 -0.664 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.654 -10.567 0.023 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.000 -7.671 0.970 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.393 -9.122 1.923 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.290 -7.893 2.586 1.00 0.00 H new ATOM 316 N GLY A 22 3.434 -10.712 1.553 1.00 0.00 N ATOM 317 CA GLY A 22 4.512 -11.529 0.932 1.00 0.00 C ATOM 318 C GLY A 22 4.796 -12.750 1.810 1.00 0.00 C ATOM 319 O GLY A 22 5.180 -13.797 1.327 1.00 0.00 O ATOM 0 H GLY A 22 3.755 -9.909 2.094 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.212 -11.847 -0.066 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.416 -10.931 0.818 1.00 0.00 H new ATOM 323 N ALA A 23 4.610 -12.623 3.095 1.00 0.00 N ATOM 324 CA ALA A 23 4.867 -13.778 4.003 1.00 0.00 C ATOM 325 C ALA A 23 3.731 -14.797 3.896 1.00 0.00 C ATOM 326 O ALA A 23 3.937 -15.989 4.017 1.00 0.00 O ATOM 327 CB ALA A 23 4.915 -13.174 5.408 1.00 0.00 C ATOM 0 H ALA A 23 4.292 -11.771 3.556 1.00 0.00 H new ATOM 0 HA ALA A 23 5.789 -14.303 3.753 1.00 0.00 H new ATOM 0 HB1 ALA A 23 5.101 -13.963 6.137 1.00 0.00 H new ATOM 0 HB2 ALA A 23 5.715 -12.436 5.460 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.963 -12.692 5.630 1.00 0.00 H new ATOM 333 N ALA A 24 2.530 -14.338 3.667 1.00 0.00 N ATOM 334 CA ALA A 24 1.380 -15.279 3.550 1.00 0.00 C ATOM 335 C ALA A 24 1.278 -15.816 2.120 1.00 0.00 C ATOM 336 O ALA A 24 0.570 -16.764 1.851 1.00 0.00 O ATOM 337 CB ALA A 24 0.148 -14.445 3.899 1.00 0.00 C ATOM 0 H ALA A 24 2.296 -13.351 3.556 1.00 0.00 H new ATOM 0 HA ALA A 24 1.486 -16.143 4.206 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.744 -15.069 3.835 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.247 -14.056 4.912 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.060 -13.615 3.198 1.00 0.00 H new ATOM 343 N ALA A 25 1.981 -15.213 1.199 1.00 0.00 N ATOM 344 CA ALA A 25 1.922 -15.689 -0.213 1.00 0.00 C ATOM 345 C ALA A 25 2.706 -16.998 -0.362 1.00 0.00 C ATOM 346 O ALA A 25 2.733 -17.600 -1.416 1.00 0.00 O ATOM 347 CB ALA A 25 2.572 -14.577 -1.035 1.00 0.00 C ATOM 0 H ALA A 25 2.592 -14.413 1.363 1.00 0.00 H new ATOM 0 HA ALA A 25 0.902 -15.891 -0.539 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.567 -14.853 -2.089 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.013 -13.651 -0.900 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.600 -14.432 -0.703 1.00 0.00 H new ATOM 353 N VAL A 26 3.344 -17.441 0.686 1.00 0.00 N ATOM 354 CA VAL A 26 4.124 -18.709 0.605 1.00 0.00 C ATOM 355 C VAL A 26 3.403 -19.824 1.367 1.00 0.00 C ATOM 356 O VAL A 26 3.788 -20.974 1.315 1.00 0.00 O ATOM 357 CB VAL A 26 5.467 -18.392 1.264 1.00 0.00 C ATOM 358 CG1 VAL A 26 6.223 -19.694 1.532 1.00 0.00 C ATOM 359 CG2 VAL A 26 6.296 -17.508 0.331 1.00 0.00 C ATOM 0 H VAL A 26 3.359 -16.980 1.596 1.00 0.00 H new ATOM 0 HA VAL A 26 4.245 -19.053 -0.422 1.00 0.00 H new ATOM 0 HB VAL A 26 5.295 -17.869 2.205 1.00 0.00 H new ATOM 0 HG11 VAL A 26 7.180 -19.469 2.002 1.00 0.00 H new ATOM 0 HG12 VAL A 26 5.634 -20.327 2.195 1.00 0.00 H new ATOM 0 HG13 VAL A 26 6.395 -20.215 0.590 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.254 -17.281 0.800 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.467 -18.032 -0.609 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.759 -16.580 0.137 1.00 0.00 H new ATOM 369 N THR A 27 2.358 -19.491 2.072 1.00 0.00 N ATOM 370 CA THR A 27 1.610 -20.531 2.836 1.00 0.00 C ATOM 371 C THR A 27 0.209 -20.711 2.248 1.00 0.00 C ATOM 372 O THR A 27 -0.433 -21.725 2.444 1.00 0.00 O ATOM 373 CB THR A 27 1.526 -19.991 4.265 1.00 0.00 C ATOM 374 OG1 THR A 27 0.918 -20.965 5.101 1.00 0.00 O ATOM 375 CG2 THR A 27 0.692 -18.709 4.280 1.00 0.00 C ATOM 0 H THR A 27 1.989 -18.544 2.153 1.00 0.00 H new ATOM 0 HA THR A 27 2.100 -21.504 2.797 1.00 0.00 H new ATOM 0 HB THR A 27 2.529 -19.772 4.631 1.00 0.00 H new ATOM 0 HG1 THR A 27 0.864 -20.622 6.017 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.633 -18.325 5.299 1.00 0.00 H new ATOM 0 HG22 THR A 27 1.160 -17.963 3.638 1.00 0.00 H new ATOM 0 HG23 THR A 27 -0.312 -18.924 3.914 1.00 0.00 H new