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 9.360 -5.115 1.639 1.00 0.00 N ATOM 125 CA ALA X 9 7.936 -5.466 1.955 1.00 0.00 C ATOM 126 C ALA X 9 7.079 -4.200 1.837 1.00 0.00 C ATOM 127 O ALA X 9 5.967 -4.231 1.339 1.00 0.00 O ATOM 128 CB ALA X 9 7.944 -5.995 3.393 1.00 0.00 C ATOM 0 HA ALA X 9 7.523 -6.212 1.276 1.00 0.00 H new ATOM 0 HB1 ALA X 9 6.930 -6.270 3.685 1.00 0.00 H new ATOM 0 HB2 ALA X 9 8.589 -6.871 3.455 1.00 0.00 H new ATOM 0 HB3 ALA X 9 8.318 -5.221 4.063 1.00 0.00 H new ATOM 134 N LEU X 10 7.622 -3.093 2.287 1.00 0.00 N ATOM 135 CA LEU X 10 6.910 -1.776 2.222 1.00 0.00 C ATOM 136 C LEU X 10 6.634 -1.410 0.756 1.00 0.00 C ATOM 137 O LEU X 10 5.566 -0.927 0.430 1.00 0.00 O ATOM 138 CB LEU X 10 7.869 -0.760 2.860 1.00 0.00 C ATOM 139 CG LEU X 10 7.152 0.011 3.970 1.00 0.00 C ATOM 140 CD1 LEU X 10 8.179 0.542 4.972 1.00 0.00 C ATOM 141 CD2 LEU X 10 6.383 1.186 3.360 1.00 0.00 C ATOM 0 H LEU X 10 8.551 -3.047 2.706 1.00 0.00 H new ATOM 0 HA LEU X 10 5.951 -1.798 2.739 1.00 0.00 H new ATOM 0 HB2 LEU X 10 8.739 -1.275 3.267 1.00 0.00 H new ATOM 0 HB3 LEU X 10 8.234 -0.067 2.102 1.00 0.00 H new ATOM 0 HG LEU X 10 6.457 -0.655 4.481 1.00 0.00 H new ATOM 0 HD11 LEU X 10 7.666 1.091 5.762 1.00 0.00 H new ATOM 0 HD12 LEU X 10 8.728 -0.293 5.408 1.00 0.00 H new ATOM 0 HD13 LEU X 10 8.876 1.207 4.461 1.00 0.00 H new ATOM 0 HD21 LEU X 10 5.872 1.736 4.150 1.00 0.00 H new ATOM 0 HD22 LEU X 10 7.079 1.850 2.848 1.00 0.00 H new ATOM 0 HD23 LEU X 10 5.649 0.810 2.647 1.00 0.00 H new ATOM 153 N TYR X 11 7.590 -1.643 -0.123 1.00 0.00 N ATOM 154 CA TYR X 11 7.403 -1.324 -1.580 1.00 0.00 C ATOM 155 C TYR X 11 6.226 -2.127 -2.149 1.00 0.00 C ATOM 156 O TYR X 11 5.476 -1.642 -2.975 1.00 0.00 O ATOM 157 CB TYR X 11 8.710 -1.720 -2.288 1.00 0.00 C ATOM 158 CG TYR X 11 9.889 -0.891 -1.811 1.00 0.00 C ATOM 159 CD1 TYR X 11 9.726 0.447 -1.421 1.00 0.00 C ATOM 160 CD2 TYR X 11 11.160 -1.478 -1.764 1.00 0.00 C ATOM 161 CE1 TYR X 11 10.831 1.189 -0.985 1.00 0.00 C ATOM 162 CE2 TYR X 11 12.263 -0.735 -1.329 1.00 0.00 C ATOM 163 CZ TYR X 11 12.100 0.597 -0.939 1.00 0.00 C ATOM 164 OH TYR X 11 13.190 1.328 -0.509 1.00 0.00 O ATOM 0 H TYR X 11 8.498 -2.044 0.111 1.00 0.00 H new ATOM 0 HA TYR X 11 7.183 -0.267 -1.727 1.00 0.00 H new ATOM 0 HB2 TYR X 11 8.913 -2.776 -2.110 1.00 0.00 H new ATOM 0 HB3 TYR X 11 8.591 -1.596 -3.364 1.00 0.00 H new ATOM 0 HD1 TYR X 11 8.748 0.905 -1.457 1.00 0.00 H new ATOM 0 HD2 TYR X 11 11.289 -2.507 -2.064 1.00 0.00 H new ATOM 0 HE1 TYR X 11 10.705 2.218 -0.684 1.00 0.00 H new ATOM 0 HE2 TYR X 11 13.241 -1.191 -1.295 1.00 0.00 H new ATOM 0 HH TYR X 11 13.993 0.766 -0.538 1.00 0.00 H new ATOM 174 N GLY X 12 6.066 -3.347 -1.697 1.00 0.00 N ATOM 175 CA GLY X 12 4.946 -4.215 -2.176 1.00 0.00 C ATOM 176 C GLY X 12 3.613 -3.710 -1.604 1.00 0.00 C ATOM 177 O GLY X 12 2.591 -3.784 -2.260 1.00 0.00 O ATOM 0 H GLY X 12 6.675 -3.784 -1.005 1.00 0.00 H new ATOM 0 HA2 GLY X 12 4.910 -4.209 -3.265 1.00 0.00 H new ATOM 0 HA3 GLY X 12 5.116 -5.247 -1.868 1.00 0.00 H new ATOM 181 N VAL X 13 3.618 -3.195 -0.393 1.00 0.00 N ATOM 182 CA VAL X 13 2.354 -2.677 0.230 1.00 0.00 C ATOM 183 C VAL X 13 2.059 -1.236 -0.233 1.00 0.00 C ATOM 184 O VAL X 13 0.964 -0.742 -0.030 1.00 0.00 O ATOM 185 CB VAL X 13 2.584 -2.742 1.752 1.00 0.00 C ATOM 186 CG1 VAL X 13 1.361 -2.202 2.506 1.00 0.00 C ATOM 187 CG2 VAL X 13 2.813 -4.197 2.184 1.00 0.00 C ATOM 0 H VAL X 13 4.449 -3.111 0.193 1.00 0.00 H new ATOM 0 HA VAL X 13 1.488 -3.269 -0.065 1.00 0.00 H new ATOM 0 HB VAL X 13 3.458 -2.135 1.988 1.00 0.00 H new ATOM 0 HG11 VAL X 13 1.542 -2.256 3.579 1.00 0.00 H new ATOM 0 HG12 VAL X 13 1.185 -1.165 2.219 1.00 0.00 H new ATOM 0 HG13 VAL X 13 0.485 -2.801 2.255 1.00 0.00 H new ATOM 0 HG21 VAL X 13 2.975 -4.236 3.261 1.00 0.00 H new ATOM 0 HG22 VAL X 13 1.939 -4.795 1.927 1.00 0.00 H new ATOM 0 HG23 VAL X 13 3.688 -4.595 1.671 1.00 0.00 H new ATOM 197 N TRP X 14 3.010 -0.566 -0.850 1.00 0.00 N ATOM 198 CA TRP X 14 2.787 0.841 -1.330 1.00 0.00 C ATOM 199 C TRP X 14 1.565 0.927 -2.267 1.00 0.00 C ATOM 200 O TRP X 14 0.667 1.704 -1.999 1.00 0.00 O ATOM 201 CB TRP X 14 4.082 1.254 -2.051 1.00 0.00 C ATOM 202 CG TRP X 14 4.026 2.694 -2.476 1.00 0.00 C ATOM 203 CD1 TRP X 14 4.634 3.184 -3.581 1.00 0.00 C ATOM 204 CD2 TRP X 14 3.349 3.831 -1.848 1.00 0.00 C ATOM 205 NE1 TRP X 14 4.379 4.538 -3.674 1.00 0.00 N ATOM 206 CE2 TRP X 14 3.592 4.986 -2.633 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.559 3.976 -0.693 1.00 0.00 C ATOM 208 CZ2 TRP X 14 3.072 6.234 -2.282 1.00 0.00 C ATOM 209 CZ3 TRP X 14 2.035 5.228 -0.339 1.00 0.00 C ATOM 210 CH2 TRP X 14 2.290 6.354 -1.131 1.00 0.00 C ATOM 0 H TRP X 14 3.940 -0.938 -1.043 1.00 0.00 H new ATOM 0 HA TRP X 14 2.570 1.513 -0.499 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.935 1.099 -1.391 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.235 0.619 -2.924 1.00 0.00 H new ATOM 0 HD1 TRP X 14 5.224 2.608 -4.279 1.00 0.00 H new ATOM 0 HE1 TRP X 14 4.730 5.135 -4.422 1.00 0.00 H new ATOM 0 HE3 TRP X 14 2.354 3.116 -0.073 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 3.273 7.099 -2.896 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 1.431 5.324 0.551 1.00 0.00 H new ATOM 0 HH2 TRP X 14 1.882 7.314 -0.852 1.00 0.00 H new ATOM 221 N PRO X 15 1.546 0.136 -3.325 1.00 0.00 N ATOM 222 CA PRO X 15 0.392 0.162 -4.271 1.00 0.00 C ATOM 223 C PRO X 15 -0.873 -0.382 -3.587 1.00 0.00 C ATOM 224 O PRO X 15 -1.970 0.007 -3.939 1.00 0.00 O ATOM 225 CB PRO X 15 0.853 -0.715 -5.436 1.00 0.00 C ATOM 226 CG PRO X 15 1.880 -1.621 -4.845 1.00 0.00 C ATOM 227 CD PRO X 15 2.561 -0.845 -3.752 1.00 0.00 C ATOM 0 HA PRO X 15 0.125 1.164 -4.607 1.00 0.00 H new ATOM 0 HB2 PRO X 15 0.023 -1.280 -5.859 1.00 0.00 H new ATOM 0 HB3 PRO X 15 1.273 -0.114 -6.242 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.417 -2.524 -4.448 1.00 0.00 H new ATOM 0 HG3 PRO X 15 2.599 -1.937 -5.601 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.860 -1.494 -2.929 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.464 -0.353 -4.115 1.00 0.00 H new ATOM 235 N LEU X 16 -0.730 -1.257 -2.609 1.00 0.00 N ATOM 236 CA LEU X 16 -1.927 -1.806 -1.894 1.00 0.00 C ATOM 237 C LEU X 16 -2.623 -0.662 -1.155 1.00 0.00 C ATOM 238 O LEU X 16 -3.830 -0.533 -1.206 1.00 0.00 O ATOM 239 CB LEU X 16 -1.399 -2.864 -0.913 1.00 0.00 C ATOM 240 CG LEU X 16 -1.402 -4.244 -1.578 1.00 0.00 C ATOM 241 CD1 LEU X 16 -0.350 -5.141 -0.917 1.00 0.00 C ATOM 242 CD2 LEU X 16 -2.783 -4.887 -1.417 1.00 0.00 C ATOM 0 H LEU X 16 0.167 -1.612 -2.279 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.652 -2.255 -2.573 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.388 -2.606 -0.597 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -2.019 -2.882 -0.017 1.00 0.00 H new ATOM 0 HG LEU X 16 -1.170 -4.130 -2.637 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -0.356 -6.121 -1.394 1.00 0.00 H new ATOM 0 HD12 LEU X 16 0.636 -4.689 -1.029 1.00 0.00 H new ATOM 0 HD13 LEU X 16 -0.580 -5.251 0.143 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -2.785 -5.869 -1.890 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -3.013 -4.995 -0.357 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -3.536 -4.255 -1.889 1.00 0.00 H new ATOM 254 N LEU X 17 -1.859 0.171 -0.492 1.00 0.00 N ATOM 255 CA LEU X 17 -2.447 1.339 0.241 1.00 0.00 C ATOM 256 C LEU X 17 -3.079 2.274 -0.796 1.00 0.00 C ATOM 257 O LEU X 17 -4.149 2.813 -0.589 1.00 0.00 O ATOM 258 CB LEU X 17 -1.275 2.020 0.971 1.00 0.00 C ATOM 259 CG LEU X 17 -1.697 2.515 2.365 1.00 0.00 C ATOM 260 CD1 LEU X 17 -2.863 3.501 2.255 1.00 0.00 C ATOM 261 CD2 LEU X 17 -2.112 1.327 3.240 1.00 0.00 C ATOM 0 H LEU X 17 -0.844 0.092 -0.426 1.00 0.00 H new ATOM 0 HA LEU X 17 -3.217 1.055 0.959 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -0.447 1.318 1.067 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -0.914 2.860 0.378 1.00 0.00 H new ATOM 0 HG LEU X 17 -0.847 3.023 2.821 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -3.148 3.840 3.251 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -2.560 4.357 1.653 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -3.713 3.008 1.783 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -2.409 1.687 4.225 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -2.950 0.808 2.775 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -1.272 0.640 3.343 1.00 0.00 H new ATOM 273 N LEU X 18 -2.416 2.436 -1.916 1.00 0.00 N ATOM 274 CA LEU X 18 -2.942 3.302 -3.019 1.00 0.00 C ATOM 275 C LEU X 18 -4.267 2.700 -3.513 1.00 0.00 C ATOM 276 O LEU X 18 -5.212 3.414 -3.794 1.00 0.00 O ATOM 277 CB LEU X 18 -1.866 3.262 -4.116 1.00 0.00 C ATOM 278 CG LEU X 18 -1.070 4.573 -4.119 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.272 4.704 -2.819 1.00 0.00 C ATOM 280 CD2 LEU X 18 -0.100 4.577 -5.304 1.00 0.00 C ATOM 0 H LEU X 18 -1.517 1.997 -2.116 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.137 4.329 -2.711 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.195 2.420 -3.948 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.333 3.108 -5.089 1.00 0.00 H new ATOM 0 HG LEU X 18 -1.764 5.410 -4.203 1.00 0.00 H new ATOM 0 HD11 LEU X 18 0.290 5.638 -2.830 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -0.956 4.702 -1.970 1.00 0.00 H new ATOM 0 HD13 LEU X 18 0.419 3.866 -2.730 1.00 0.00 H new ATOM 0 HD21 LEU X 18 0.466 5.508 -5.307 1.00 0.00 H new ATOM 0 HD22 LEU X 18 0.587 3.735 -5.215 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -0.662 4.491 -6.234 1.00 0.00 H new ATOM 292 N LEU X 19 -4.336 1.385 -3.596 1.00 0.00 N ATOM 293 CA LEU X 19 -5.590 0.704 -4.045 1.00 0.00 C ATOM 294 C LEU X 19 -6.645 0.845 -2.943 1.00 0.00 C ATOM 295 O LEU X 19 -7.798 1.120 -3.209 1.00 0.00 O ATOM 296 CB LEU X 19 -5.218 -0.772 -4.260 1.00 0.00 C ATOM 297 CG LEU X 19 -5.870 -1.329 -5.536 1.00 0.00 C ATOM 298 CD1 LEU X 19 -7.390 -1.132 -5.493 1.00 0.00 C ATOM 299 CD2 LEU X 19 -5.300 -0.622 -6.772 1.00 0.00 C ATOM 0 H LEU X 19 -3.567 0.755 -3.369 1.00 0.00 H new ATOM 0 HA LEU X 19 -5.997 1.134 -4.960 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -4.135 -0.870 -4.329 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.537 -1.359 -3.399 1.00 0.00 H new ATOM 0 HG LEU X 19 -5.651 -2.395 -5.594 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -7.835 -1.532 -6.404 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -7.800 -1.655 -4.629 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -7.617 -0.069 -5.415 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -5.769 -1.024 -7.670 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -5.502 0.447 -6.705 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -4.223 -0.785 -6.821 1.00 0.00 H new ATOM 311 N LEU X 20 -6.233 0.665 -1.711 1.00 0.00 N ATOM 312 CA LEU X 20 -7.174 0.790 -0.550 1.00 0.00 C ATOM 313 C LEU X 20 -7.742 2.214 -0.486 1.00 0.00 C ATOM 314 O LEU X 20 -8.905 2.398 -0.177 1.00 0.00 O ATOM 315 CB LEU X 20 -6.345 0.489 0.708 1.00 0.00 C ATOM 316 CG LEU X 20 -6.994 -0.633 1.531 1.00 0.00 C ATOM 317 CD1 LEU X 20 -8.431 -0.250 1.903 1.00 0.00 C ATOM 318 CD2 LEU X 20 -7.006 -1.935 0.721 1.00 0.00 C ATOM 0 H LEU X 20 -5.273 0.434 -1.456 1.00 0.00 H new ATOM 0 HA LEU X 20 -8.016 0.104 -0.641 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -5.334 0.199 0.422 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -6.258 1.389 1.316 1.00 0.00 H new ATOM 0 HG LEU X 20 -6.414 -0.779 2.442 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -8.882 -1.053 2.486 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -8.422 0.667 2.493 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -9.012 -0.091 0.995 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -7.468 -2.726 1.311 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -7.575 -1.787 -0.197 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -5.983 -2.218 0.472 1.00 0.00 H new ATOM 330 N LEU X 21 -6.929 3.209 -0.779 1.00 0.00 N ATOM 331 CA LEU X 21 -7.398 4.636 -0.750 1.00 0.00 C ATOM 332 C LEU X 21 -8.630 4.814 -1.651 1.00 0.00 C ATOM 333 O LEU X 21 -9.561 5.517 -1.305 1.00 0.00 O ATOM 334 CB LEU X 21 -6.217 5.470 -1.264 1.00 0.00 C ATOM 335 CG LEU X 21 -6.520 6.968 -1.108 1.00 0.00 C ATOM 336 CD1 LEU X 21 -5.325 7.675 -0.466 1.00 0.00 C ATOM 337 CD2 LEU X 21 -6.790 7.582 -2.486 1.00 0.00 C ATOM 0 H LEU X 21 -5.950 3.090 -1.040 1.00 0.00 H new ATOM 0 HA LEU X 21 -7.696 4.945 0.252 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -5.313 5.214 -0.711 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -6.026 5.237 -2.312 1.00 0.00 H new ATOM 0 HG LEU X 21 -7.397 7.091 -0.473 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -5.546 8.737 -0.358 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -5.131 7.243 0.516 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -4.446 7.550 -1.098 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -7.005 8.645 -2.375 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -5.913 7.454 -3.120 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -7.645 7.085 -2.945 1.00 0.00 H new ATOM 349 N ALA X 22 -8.631 4.170 -2.791 1.00 0.00 N ATOM 350 CA ALA X 22 -9.796 4.275 -3.730 1.00 0.00 C ATOM 351 C ALA X 22 -10.803 3.131 -3.487 1.00 0.00 C ATOM 352 O ALA X 22 -11.633 2.847 -4.333 1.00 0.00 O ATOM 353 CB ALA X 22 -9.192 4.181 -5.134 1.00 0.00 C ATOM 0 H ALA X 22 -7.871 3.572 -3.116 1.00 0.00 H new ATOM 0 HA ALA X 22 -10.348 5.204 -3.588 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -9.986 4.250 -5.877 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -8.485 4.997 -5.281 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -8.674 3.228 -5.244 1.00 0.00 H new