USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 125 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 : X 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N ALA X 9 8.868 -5.410 2.000 1.00 0.00 N ATOM 125 CA ALA X 9 7.433 -5.593 2.392 1.00 0.00 C ATOM 126 C ALA X 9 6.696 -4.256 2.242 1.00 0.00 C ATOM 127 O ALA X 9 5.577 -4.203 1.771 1.00 0.00 O ATOM 128 CB ALA X 9 7.451 -6.047 3.855 1.00 0.00 C ATOM 0 HA ALA X 9 6.920 -6.324 1.767 1.00 0.00 H new ATOM 0 HB1 ALA X 9 6.429 -6.198 4.202 1.00 0.00 H new ATOM 0 HB2 ALA X 9 8.005 -6.982 3.939 1.00 0.00 H new ATOM 0 HB3 ALA X 9 7.932 -5.284 4.467 1.00 0.00 H new ATOM 134 N LEU X 10 7.345 -3.186 2.636 1.00 0.00 N ATOM 135 CA LEU X 10 6.749 -1.812 2.534 1.00 0.00 C ATOM 136 C LEU X 10 6.433 -1.483 1.067 1.00 0.00 C ATOM 137 O LEU X 10 5.368 -0.985 0.752 1.00 0.00 O ATOM 138 CB LEU X 10 7.837 -0.859 3.051 1.00 0.00 C ATOM 139 CG LEU X 10 7.253 0.114 4.077 1.00 0.00 C ATOM 140 CD1 LEU X 10 8.397 0.742 4.878 1.00 0.00 C ATOM 141 CD2 LEU X 10 6.472 1.216 3.352 1.00 0.00 C ATOM 0 H LEU X 10 8.284 -3.207 3.033 1.00 0.00 H new ATOM 0 HA LEU X 10 5.822 -1.729 3.101 1.00 0.00 H new ATOM 0 HB2 LEU X 10 8.646 -1.432 3.504 1.00 0.00 H new ATOM 0 HB3 LEU X 10 8.268 -0.303 2.218 1.00 0.00 H new ATOM 0 HG LEU X 10 6.582 -0.420 4.749 1.00 0.00 H new ATOM 0 HD11 LEU X 10 7.989 1.437 5.612 1.00 0.00 H new ATOM 0 HD12 LEU X 10 8.955 -0.041 5.391 1.00 0.00 H new ATOM 0 HD13 LEU X 10 9.063 1.278 4.202 1.00 0.00 H new ATOM 0 HD21 LEU X 10 6.056 1.909 4.084 1.00 0.00 H new ATOM 0 HD22 LEU X 10 7.141 1.755 2.681 1.00 0.00 H new ATOM 0 HD23 LEU X 10 5.663 0.769 2.775 1.00 0.00 H new ATOM 153 N TYR X 11 7.366 -1.765 0.183 1.00 0.00 N ATOM 154 CA TYR X 11 7.167 -1.486 -1.279 1.00 0.00 C ATOM 155 C TYR X 11 5.985 -2.295 -1.828 1.00 0.00 C ATOM 156 O TYR X 11 5.281 -1.843 -2.709 1.00 0.00 O ATOM 157 CB TYR X 11 8.480 -1.894 -1.965 1.00 0.00 C ATOM 158 CG TYR X 11 9.505 -0.776 -1.897 1.00 0.00 C ATOM 159 CD1 TYR X 11 9.720 -0.068 -0.702 1.00 0.00 C ATOM 160 CD2 TYR X 11 10.253 -0.453 -3.036 1.00 0.00 C ATOM 161 CE1 TYR X 11 10.673 0.954 -0.652 1.00 0.00 C ATOM 162 CE2 TYR X 11 11.208 0.569 -2.984 1.00 0.00 C ATOM 163 CZ TYR X 11 11.418 1.273 -1.792 1.00 0.00 C ATOM 164 OH TYR X 11 12.361 2.280 -1.742 1.00 0.00 O ATOM 0 H TYR X 11 8.267 -2.182 0.416 1.00 0.00 H new ATOM 0 HA TYR X 11 6.935 -0.437 -1.460 1.00 0.00 H new ATOM 0 HB2 TYR X 11 8.881 -2.788 -1.487 1.00 0.00 H new ATOM 0 HB3 TYR X 11 8.285 -2.150 -3.007 1.00 0.00 H new ATOM 0 HD1 TYR X 11 9.148 -0.314 0.180 1.00 0.00 H new ATOM 0 HD2 TYR X 11 10.093 -0.994 -3.957 1.00 0.00 H new ATOM 0 HE1 TYR X 11 10.834 1.497 0.267 1.00 0.00 H new ATOM 0 HE2 TYR X 11 11.783 0.815 -3.864 1.00 0.00 H new ATOM 0 HH TYR X 11 12.789 2.371 -2.619 1.00 0.00 H new ATOM 174 N GLY X 12 5.764 -3.476 -1.304 1.00 0.00 N ATOM 175 CA GLY X 12 4.626 -4.331 -1.768 1.00 0.00 C ATOM 176 C GLY X 12 3.303 -3.729 -1.276 1.00 0.00 C ATOM 177 O GLY X 12 2.319 -3.720 -1.992 1.00 0.00 O ATOM 0 H GLY X 12 6.332 -3.890 -0.564 1.00 0.00 H new ATOM 0 HA2 GLY X 12 4.626 -4.397 -2.856 1.00 0.00 H new ATOM 0 HA3 GLY X 12 4.740 -5.346 -1.387 1.00 0.00 H new ATOM 181 N VAL X 13 3.280 -3.223 -0.064 1.00 0.00 N ATOM 182 CA VAL X 13 2.030 -2.610 0.490 1.00 0.00 C ATOM 183 C VAL X 13 1.836 -1.177 -0.042 1.00 0.00 C ATOM 184 O VAL X 13 0.757 -0.627 0.065 1.00 0.00 O ATOM 185 CB VAL X 13 2.199 -2.624 2.021 1.00 0.00 C ATOM 186 CG1 VAL X 13 1.001 -1.946 2.696 1.00 0.00 C ATOM 187 CG2 VAL X 13 2.291 -4.071 2.523 1.00 0.00 C ATOM 0 H VAL X 13 4.080 -3.209 0.569 1.00 0.00 H new ATOM 0 HA VAL X 13 1.142 -3.165 0.187 1.00 0.00 H new ATOM 0 HB VAL X 13 3.112 -2.084 2.270 1.00 0.00 H new ATOM 0 HG11 VAL X 13 1.135 -1.964 3.778 1.00 0.00 H new ATOM 0 HG12 VAL X 13 0.929 -0.913 2.356 1.00 0.00 H new ATOM 0 HG13 VAL X 13 0.087 -2.479 2.435 1.00 0.00 H new ATOM 0 HG21 VAL X 13 2.410 -4.073 3.606 1.00 0.00 H new ATOM 0 HG22 VAL X 13 1.380 -4.607 2.257 1.00 0.00 H new ATOM 0 HG23 VAL X 13 3.148 -4.562 2.062 1.00 0.00 H new ATOM 197 N TRP X 14 2.856 -0.572 -0.611 1.00 0.00 N ATOM 198 CA TRP X 14 2.717 0.823 -1.145 1.00 0.00 C ATOM 199 C TRP X 14 1.594 0.912 -2.197 1.00 0.00 C ATOM 200 O TRP X 14 0.692 1.705 -2.023 1.00 0.00 O ATOM 201 CB TRP X 14 4.083 1.206 -1.741 1.00 0.00 C ATOM 202 CG TRP X 14 4.078 2.660 -2.102 1.00 0.00 C ATOM 203 CD1 TRP X 14 4.438 3.161 -3.306 1.00 0.00 C ATOM 204 CD2 TRP X 14 3.699 3.803 -1.280 1.00 0.00 C ATOM 205 NE1 TRP X 14 4.303 4.537 -3.276 1.00 0.00 N ATOM 206 CE2 TRP X 14 3.851 4.981 -2.050 1.00 0.00 C ATOM 207 CE3 TRP X 14 3.243 3.930 0.044 1.00 0.00 C ATOM 208 CZ2 TRP X 14 3.560 6.242 -1.522 1.00 0.00 C ATOM 209 CZ3 TRP X 14 2.950 5.193 0.576 1.00 0.00 C ATOM 210 CH2 TRP X 14 3.107 6.347 -0.204 1.00 0.00 C ATOM 0 H TRP X 14 3.781 -0.986 -0.728 1.00 0.00 H new ATOM 0 HA TRP X 14 2.437 1.516 -0.351 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.876 1.001 -1.022 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.289 0.601 -2.624 1.00 0.00 H new ATOM 0 HD1 TRP X 14 4.776 2.581 -4.152 1.00 0.00 H new ATOM 0 HE1 TRP X 14 4.512 5.149 -4.064 1.00 0.00 H new ATOM 0 HE3 TRP X 14 3.118 3.048 0.655 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 3.684 7.128 -2.127 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 2.601 5.278 1.594 1.00 0.00 H new ATOM 0 HH2 TRP X 14 2.878 7.317 0.213 1.00 0.00 H new ATOM 221 N PRO X 15 1.661 0.111 -3.247 1.00 0.00 N ATOM 222 CA PRO X 15 0.604 0.147 -4.296 1.00 0.00 C ATOM 223 C PRO X 15 -0.708 -0.449 -3.763 1.00 0.00 C ATOM 224 O PRO X 15 -1.776 -0.010 -4.143 1.00 0.00 O ATOM 225 CB PRO X 15 1.186 -0.690 -5.436 1.00 0.00 C ATOM 226 CG PRO X 15 2.164 -1.606 -4.779 1.00 0.00 C ATOM 227 CD PRO X 15 2.694 -0.888 -3.568 1.00 0.00 C ATOM 0 HA PRO X 15 0.355 1.158 -4.618 1.00 0.00 H new ATOM 0 HB2 PRO X 15 0.407 -1.249 -5.953 1.00 0.00 H new ATOM 0 HB3 PRO X 15 1.673 -0.060 -6.180 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.684 -2.542 -4.493 1.00 0.00 H new ATOM 0 HG3 PRO X 15 2.974 -1.859 -5.463 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.852 -1.576 -2.737 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.653 -0.414 -3.776 1.00 0.00 H new ATOM 235 N LEU X 16 -0.640 -1.431 -2.886 1.00 0.00 N ATOM 236 CA LEU X 16 -1.894 -2.037 -2.329 1.00 0.00 C ATOM 237 C LEU X 16 -2.598 -1.012 -1.442 1.00 0.00 C ATOM 238 O LEU X 16 -3.785 -0.788 -1.579 1.00 0.00 O ATOM 239 CB LEU X 16 -1.464 -3.272 -1.520 1.00 0.00 C ATOM 240 CG LEU X 16 -1.541 -4.550 -2.368 1.00 0.00 C ATOM 241 CD1 LEU X 16 -2.974 -4.781 -2.863 1.00 0.00 C ATOM 242 CD2 LEU X 16 -0.595 -4.444 -3.571 1.00 0.00 C ATOM 0 H LEU X 16 0.228 -1.836 -2.535 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.593 -2.327 -3.114 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.445 -3.135 -1.157 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -2.103 -3.376 -0.643 1.00 0.00 H new ATOM 0 HG LEU X 16 -1.241 -5.393 -1.745 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -3.010 -5.691 -3.462 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -3.642 -4.883 -2.008 1.00 0.00 H new ATOM 0 HD13 LEU X 16 -3.290 -3.933 -3.471 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -0.658 -5.356 -4.165 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -0.882 -3.590 -4.185 1.00 0.00 H new ATOM 0 HD23 LEU X 16 0.428 -4.310 -3.219 1.00 0.00 H new ATOM 254 N LEU X 17 -1.865 -0.385 -0.555 1.00 0.00 N ATOM 255 CA LEU X 17 -2.465 0.652 0.343 1.00 0.00 C ATOM 256 C LEU X 17 -2.916 1.835 -0.516 1.00 0.00 C ATOM 257 O LEU X 17 -3.938 2.436 -0.254 1.00 0.00 O ATOM 258 CB LEU X 17 -1.363 1.064 1.329 1.00 0.00 C ATOM 259 CG LEU X 17 -1.930 2.019 2.390 1.00 0.00 C ATOM 260 CD1 LEU X 17 -1.505 1.557 3.787 1.00 0.00 C ATOM 261 CD2 LEU X 17 -1.396 3.433 2.144 1.00 0.00 C ATOM 0 H LEU X 17 -0.868 -0.548 -0.413 1.00 0.00 H new ATOM 0 HA LEU X 17 -3.333 0.284 0.890 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -0.947 0.179 1.811 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -0.547 1.548 0.792 1.00 0.00 H new ATOM 0 HG LEU X 17 -3.018 2.019 2.324 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -1.910 2.239 4.535 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -1.885 0.552 3.969 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -0.417 1.552 3.853 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -1.799 4.110 2.897 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -0.308 3.427 2.206 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -1.701 3.770 1.153 1.00 0.00 H new ATOM 273 N LEU X 18 -2.168 2.148 -1.548 1.00 0.00 N ATOM 274 CA LEU X 18 -2.549 3.276 -2.455 1.00 0.00 C ATOM 275 C LEU X 18 -3.879 2.913 -3.133 1.00 0.00 C ATOM 276 O LEU X 18 -4.728 3.762 -3.327 1.00 0.00 O ATOM 277 CB LEU X 18 -1.413 3.408 -3.483 1.00 0.00 C ATOM 278 CG LEU X 18 -0.641 4.719 -3.263 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.163 4.829 -1.809 1.00 0.00 C ATOM 280 CD2 LEU X 18 0.576 4.750 -4.192 1.00 0.00 C ATOM 0 H LEU X 18 -1.305 1.667 -1.802 1.00 0.00 H new ATOM 0 HA LEU X 18 -2.682 4.221 -1.928 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -0.734 2.560 -3.395 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -1.823 3.385 -4.493 1.00 0.00 H new ATOM 0 HG LEU X 18 -1.305 5.556 -3.480 1.00 0.00 H new ATOM 0 HD11 LEU X 18 0.381 5.764 -1.675 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -1.024 4.811 -1.141 1.00 0.00 H new ATOM 0 HD13 LEU X 18 0.494 3.990 -1.578 1.00 0.00 H new ATOM 0 HD21 LEU X 18 1.127 5.678 -4.039 1.00 0.00 H new ATOM 0 HD22 LEU X 18 1.225 3.903 -3.970 1.00 0.00 H new ATOM 0 HD23 LEU X 18 0.244 4.691 -5.229 1.00 0.00 H new ATOM 292 N LEU X 19 -4.065 1.650 -3.469 1.00 0.00 N ATOM 293 CA LEU X 19 -5.343 1.209 -4.111 1.00 0.00 C ATOM 294 C LEU X 19 -6.433 1.171 -3.037 1.00 0.00 C ATOM 295 O LEU X 19 -7.542 1.627 -3.245 1.00 0.00 O ATOM 296 CB LEU X 19 -5.073 -0.197 -4.658 1.00 0.00 C ATOM 297 CG LEU X 19 -5.936 -0.447 -5.900 1.00 0.00 C ATOM 298 CD1 LEU X 19 -5.277 -1.508 -6.787 1.00 0.00 C ATOM 299 CD2 LEU X 19 -7.321 -0.939 -5.469 1.00 0.00 C ATOM 0 H LEU X 19 -3.381 0.908 -3.323 1.00 0.00 H new ATOM 0 HA LEU X 19 -5.671 1.876 -4.908 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -4.018 -0.302 -4.910 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.294 -0.943 -3.894 1.00 0.00 H new ATOM 0 HG LEU X 19 -6.033 0.483 -6.460 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -5.895 -1.681 -7.668 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -4.291 -1.161 -7.098 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -5.175 -2.438 -6.227 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -7.935 -1.117 -6.352 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -7.219 -1.866 -4.905 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -7.796 -0.184 -4.842 1.00 0.00 H new ATOM 311 N LEU X 20 -6.098 0.630 -1.892 1.00 0.00 N ATOM 312 CA LEU X 20 -7.070 0.536 -0.753 1.00 0.00 C ATOM 313 C LEU X 20 -7.506 1.940 -0.305 1.00 0.00 C ATOM 314 O LEU X 20 -8.651 2.141 0.056 1.00 0.00 O ATOM 315 CB LEU X 20 -6.324 -0.187 0.382 1.00 0.00 C ATOM 316 CG LEU X 20 -6.876 -1.607 0.591 1.00 0.00 C ATOM 317 CD1 LEU X 20 -8.375 -1.558 0.905 1.00 0.00 C ATOM 318 CD2 LEU X 20 -6.650 -2.449 -0.670 1.00 0.00 C ATOM 0 H LEU X 20 -5.176 0.242 -1.693 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.973 -0.003 -1.040 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -5.261 -0.238 0.148 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -6.420 0.384 1.306 1.00 0.00 H new ATOM 0 HG LEU X 20 -6.350 -2.060 1.431 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -8.750 -2.571 1.050 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -8.538 -0.977 1.813 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -8.905 -1.090 0.076 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -7.044 -3.453 -0.513 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -7.163 -1.986 -1.513 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -5.582 -2.507 -0.882 1.00 0.00 H new ATOM 330 N LEU X 21 -6.608 2.906 -0.331 1.00 0.00 N ATOM 331 CA LEU X 21 -6.961 4.305 0.086 1.00 0.00 C ATOM 332 C LEU X 21 -8.103 4.857 -0.780 1.00 0.00 C ATOM 333 O LEU X 21 -8.956 5.577 -0.296 1.00 0.00 O ATOM 334 CB LEU X 21 -5.680 5.133 -0.091 1.00 0.00 C ATOM 335 CG LEU X 21 -5.820 6.484 0.624 1.00 0.00 C ATOM 336 CD1 LEU X 21 -5.849 6.276 2.142 1.00 0.00 C ATOM 337 CD2 LEU X 21 -4.629 7.375 0.262 1.00 0.00 C ATOM 0 H LEU X 21 -5.640 2.781 -0.626 1.00 0.00 H new ATOM 0 HA LEU X 21 -7.312 4.340 1.117 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -4.827 4.587 0.311 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -5.485 5.293 -1.151 1.00 0.00 H new ATOM 0 HG LEU X 21 -6.749 6.958 0.309 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -5.949 7.241 2.640 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -6.696 5.642 2.406 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -4.924 5.797 2.461 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -4.726 8.335 0.768 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -3.704 6.891 0.576 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -4.608 7.534 -0.816 1.00 0.00 H new ATOM 349 N ALA X 22 -8.123 4.513 -2.043 1.00 0.00 N ATOM 350 CA ALA X 22 -9.211 4.997 -2.953 1.00 0.00 C ATOM 351 C ALA X 22 -10.324 3.938 -3.086 1.00 0.00 C ATOM 352 O ALA X 22 -11.114 3.981 -4.014 1.00 0.00 O ATOM 353 CB ALA X 22 -8.531 5.248 -4.303 1.00 0.00 C ATOM 0 H ALA X 22 -7.428 3.913 -2.488 1.00 0.00 H new ATOM 0 HA ALA X 22 -9.688 5.899 -2.569 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -9.269 5.605 -5.021 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -7.749 5.998 -4.183 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -8.091 4.320 -4.667 1.00 0.00 H new