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 8.949 -5.558 1.726 1.00 0.00 N ATOM 125 CA ALA X 9 7.682 -5.174 2.421 1.00 0.00 C ATOM 126 C ALA X 9 7.603 -3.645 2.447 1.00 0.00 C ATOM 127 O ALA X 9 6.575 -3.060 2.171 1.00 0.00 O ATOM 128 CB ALA X 9 7.784 -5.748 3.839 1.00 0.00 C ATOM 0 HA ALA X 9 6.788 -5.555 1.927 1.00 0.00 H new ATOM 0 HB1 ALA X 9 6.882 -5.498 4.398 1.00 0.00 H new ATOM 0 HB2 ALA X 9 7.890 -6.832 3.786 1.00 0.00 H new ATOM 0 HB3 ALA X 9 8.652 -5.323 4.342 1.00 0.00 H new ATOM 134 N LEU X 10 8.708 -3.012 2.765 1.00 0.00 N ATOM 135 CA LEU X 10 8.774 -1.513 2.808 1.00 0.00 C ATOM 136 C LEU X 10 8.488 -0.940 1.411 1.00 0.00 C ATOM 137 O LEU X 10 7.824 0.070 1.274 1.00 0.00 O ATOM 138 CB LEU X 10 10.213 -1.174 3.223 1.00 0.00 C ATOM 139 CG LEU X 10 10.212 -0.260 4.451 1.00 0.00 C ATOM 140 CD1 LEU X 10 11.627 -0.183 5.026 1.00 0.00 C ATOM 141 CD2 LEU X 10 9.752 1.145 4.050 1.00 0.00 C ATOM 0 H LEU X 10 9.584 -3.479 3.001 1.00 0.00 H new ATOM 0 HA LEU X 10 8.042 -1.094 3.499 1.00 0.00 H new ATOM 0 HB2 LEU X 10 10.760 -2.090 3.444 1.00 0.00 H new ATOM 0 HB3 LEU X 10 10.731 -0.685 2.398 1.00 0.00 H new ATOM 0 HG LEU X 10 9.531 -0.663 5.200 1.00 0.00 H new ATOM 0 HD11 LEU X 10 11.629 0.467 5.901 1.00 0.00 H new ATOM 0 HD12 LEU X 10 11.957 -1.181 5.315 1.00 0.00 H new ATOM 0 HD13 LEU X 10 12.304 0.219 4.273 1.00 0.00 H new ATOM 0 HD21 LEU X 10 9.753 1.792 4.927 1.00 0.00 H new ATOM 0 HD22 LEU X 10 10.431 1.550 3.300 1.00 0.00 H new ATOM 0 HD23 LEU X 10 8.744 1.094 3.638 1.00 0.00 H new ATOM 153 N TYR X 11 8.988 -1.589 0.381 1.00 0.00 N ATOM 154 CA TYR X 11 8.758 -1.105 -1.020 1.00 0.00 C ATOM 155 C TYR X 11 7.510 -1.759 -1.645 1.00 0.00 C ATOM 156 O TYR X 11 7.274 -1.617 -2.832 1.00 0.00 O ATOM 157 CB TYR X 11 10.022 -1.500 -1.793 1.00 0.00 C ATOM 158 CG TYR X 11 11.158 -0.558 -1.458 1.00 0.00 C ATOM 159 CD1 TYR X 11 11.890 -0.735 -0.277 1.00 0.00 C ATOM 160 CD2 TYR X 11 11.482 0.490 -2.328 1.00 0.00 C ATOM 161 CE1 TYR X 11 12.943 0.131 0.034 1.00 0.00 C ATOM 162 CE2 TYR X 11 12.535 1.359 -2.016 1.00 0.00 C ATOM 163 CZ TYR X 11 13.266 1.179 -0.835 1.00 0.00 C ATOM 164 OH TYR X 11 14.305 2.037 -0.530 1.00 0.00 O ATOM 0 H TYR X 11 9.549 -2.438 0.453 1.00 0.00 H new ATOM 0 HA TYR X 11 8.578 -0.030 -1.046 1.00 0.00 H new ATOM 0 HB2 TYR X 11 10.304 -2.523 -1.544 1.00 0.00 H new ATOM 0 HB3 TYR X 11 9.824 -1.475 -2.865 1.00 0.00 H new ATOM 0 HD1 TYR X 11 11.640 -1.543 0.395 1.00 0.00 H new ATOM 0 HD2 TYR X 11 10.920 0.628 -3.240 1.00 0.00 H new ATOM 0 HE1 TYR X 11 13.507 -0.009 0.945 1.00 0.00 H new ATOM 0 HE2 TYR X 11 12.783 2.168 -2.686 1.00 0.00 H new ATOM 0 HH TYR X 11 14.395 2.707 -1.240 1.00 0.00 H new ATOM 174 N GLY X 12 6.714 -2.466 -0.869 1.00 0.00 N ATOM 175 CA GLY X 12 5.488 -3.122 -1.419 1.00 0.00 C ATOM 176 C GLY X 12 4.239 -2.654 -0.659 1.00 0.00 C ATOM 177 O GLY X 12 3.278 -3.391 -0.550 1.00 0.00 O ATOM 0 H GLY X 12 6.867 -2.615 0.128 1.00 0.00 H new ATOM 0 HA2 GLY X 12 5.386 -2.885 -2.478 1.00 0.00 H new ATOM 0 HA3 GLY X 12 5.583 -4.205 -1.342 1.00 0.00 H new ATOM 181 N VAL X 13 4.238 -1.443 -0.137 1.00 0.00 N ATOM 182 CA VAL X 13 3.038 -0.932 0.615 1.00 0.00 C ATOM 183 C VAL X 13 2.470 0.365 0.012 1.00 0.00 C ATOM 184 O VAL X 13 1.362 0.748 0.341 1.00 0.00 O ATOM 185 CB VAL X 13 3.476 -0.704 2.074 1.00 0.00 C ATOM 186 CG1 VAL X 13 3.660 -2.051 2.778 1.00 0.00 C ATOM 187 CG2 VAL X 13 4.790 0.087 2.141 1.00 0.00 C ATOM 0 H VAL X 13 5.017 -0.787 -0.200 1.00 0.00 H new ATOM 0 HA VAL X 13 2.235 -1.666 0.552 1.00 0.00 H new ATOM 0 HB VAL X 13 2.698 -0.127 2.573 1.00 0.00 H new ATOM 0 HG11 VAL X 13 3.970 -1.883 3.809 1.00 0.00 H new ATOM 0 HG12 VAL X 13 2.718 -2.599 2.767 1.00 0.00 H new ATOM 0 HG13 VAL X 13 4.424 -2.631 2.260 1.00 0.00 H new ATOM 0 HG21 VAL X 13 5.074 0.233 3.183 1.00 0.00 H new ATOM 0 HG22 VAL X 13 5.575 -0.466 1.625 1.00 0.00 H new ATOM 0 HG23 VAL X 13 4.655 1.057 1.663 1.00 0.00 H new ATOM 197 N TRP X 14 3.198 1.034 -0.858 1.00 0.00 N ATOM 198 CA TRP X 14 2.686 2.303 -1.480 1.00 0.00 C ATOM 199 C TRP X 14 1.362 2.048 -2.229 1.00 0.00 C ATOM 200 O TRP X 14 0.384 2.720 -1.954 1.00 0.00 O ATOM 201 CB TRP X 14 3.795 2.786 -2.433 1.00 0.00 C ATOM 202 CG TRP X 14 3.416 4.078 -3.100 1.00 0.00 C ATOM 203 CD1 TRP X 14 3.795 4.429 -4.350 1.00 0.00 C ATOM 204 CD2 TRP X 14 2.610 5.190 -2.594 1.00 0.00 C ATOM 205 NE1 TRP X 14 3.276 5.675 -4.646 1.00 0.00 N ATOM 206 CE2 TRP X 14 2.539 6.187 -3.599 1.00 0.00 C ATOM 207 CE3 TRP X 14 1.940 5.433 -1.381 1.00 0.00 C ATOM 208 CZ2 TRP X 14 1.832 7.376 -3.406 1.00 0.00 C ATOM 209 CZ3 TRP X 14 1.228 6.624 -1.184 1.00 0.00 C ATOM 210 CH2 TRP X 14 1.173 7.594 -2.193 1.00 0.00 C ATOM 0 H TRP X 14 4.129 0.753 -1.165 1.00 0.00 H new ATOM 0 HA TRP X 14 2.466 3.061 -0.728 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.723 2.920 -1.877 1.00 0.00 H new ATOM 0 HB3 TRP X 14 3.984 2.025 -3.190 1.00 0.00 H new ATOM 0 HD1 TRP X 14 4.405 3.831 -5.011 1.00 0.00 H new ATOM 0 HE1 TRP X 14 3.421 6.158 -5.533 1.00 0.00 H new ATOM 0 HE3 TRP X 14 1.975 4.694 -0.594 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 1.795 8.121 -4.187 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 0.718 6.795 -0.247 1.00 0.00 H new ATOM 0 HH2 TRP X 14 0.622 8.509 -2.034 1.00 0.00 H new ATOM 221 N PRO X 15 1.353 1.089 -3.139 1.00 0.00 N ATOM 222 CA PRO X 15 0.108 0.777 -3.899 1.00 0.00 C ATOM 223 C PRO X 15 -0.944 0.144 -2.974 1.00 0.00 C ATOM 224 O PRO X 15 -2.123 0.240 -3.245 1.00 0.00 O ATOM 225 CB PRO X 15 0.576 -0.184 -4.991 1.00 0.00 C ATOM 226 CG PRO X 15 1.815 -0.811 -4.447 1.00 0.00 C ATOM 227 CD PRO X 15 2.462 0.210 -3.551 1.00 0.00 C ATOM 0 HA PRO X 15 -0.376 1.658 -4.319 1.00 0.00 H new ATOM 0 HB2 PRO X 15 -0.184 -0.935 -5.208 1.00 0.00 H new ATOM 0 HB3 PRO X 15 0.777 0.345 -5.923 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.577 -1.718 -3.891 1.00 0.00 H new ATOM 0 HG3 PRO X 15 2.489 -1.099 -5.254 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.937 -0.261 -2.690 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.237 0.767 -4.078 1.00 0.00 H new ATOM 235 N LEU X 16 -0.533 -0.485 -1.890 1.00 0.00 N ATOM 236 CA LEU X 16 -1.517 -1.108 -0.942 1.00 0.00 C ATOM 237 C LEU X 16 -2.364 0.003 -0.319 1.00 0.00 C ATOM 238 O LEU X 16 -3.573 -0.098 -0.256 1.00 0.00 O ATOM 239 CB LEU X 16 -0.685 -1.840 0.121 1.00 0.00 C ATOM 240 CG LEU X 16 -1.182 -3.280 0.287 1.00 0.00 C ATOM 241 CD1 LEU X 16 -0.146 -4.257 -0.276 1.00 0.00 C ATOM 242 CD2 LEU X 16 -1.397 -3.577 1.774 1.00 0.00 C ATOM 0 H LEU X 16 0.445 -0.592 -1.623 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.193 -1.807 -1.434 1.00 0.00 H new ATOM 0 HB2 LEU X 16 0.366 -1.842 -0.168 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -0.753 -1.313 1.073 1.00 0.00 H new ATOM 0 HG LEU X 16 -2.121 -3.398 -0.253 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -0.506 -5.279 -0.155 1.00 0.00 H new ATOM 0 HD12 LEU X 16 0.011 -4.051 -1.335 1.00 0.00 H new ATOM 0 HD13 LEU X 16 0.796 -4.138 0.260 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -1.751 -4.601 1.893 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -0.456 -3.454 2.310 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -2.138 -2.888 2.179 1.00 0.00 H new ATOM 254 N LEU X 17 -1.724 1.061 0.115 1.00 0.00 N ATOM 255 CA LEU X 17 -2.465 2.218 0.719 1.00 0.00 C ATOM 256 C LEU X 17 -3.333 2.850 -0.371 1.00 0.00 C ATOM 257 O LEU X 17 -4.436 3.286 -0.115 1.00 0.00 O ATOM 258 CB LEU X 17 -1.399 3.200 1.220 1.00 0.00 C ATOM 259 CG LEU X 17 -1.165 2.999 2.720 1.00 0.00 C ATOM 260 CD1 LEU X 17 -0.316 1.745 2.951 1.00 0.00 C ATOM 261 CD2 LEU X 17 -0.430 4.218 3.287 1.00 0.00 C ATOM 0 H LEU X 17 -0.711 1.176 0.077 1.00 0.00 H new ATOM 0 HA LEU X 17 -3.115 1.923 1.543 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -0.468 3.048 0.675 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -1.717 4.225 1.027 1.00 0.00 H new ATOM 0 HG LEU X 17 -2.126 2.881 3.220 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -0.153 1.608 4.020 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -0.835 0.875 2.548 1.00 0.00 H new ATOM 0 HD13 LEU X 17 0.645 1.859 2.449 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -0.262 4.077 4.355 1.00 0.00 H new ATOM 0 HD22 LEU X 17 0.529 4.333 2.781 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -1.033 5.112 3.129 1.00 0.00 H new ATOM 273 N LEU X 18 -2.837 2.869 -1.586 1.00 0.00 N ATOM 274 CA LEU X 18 -3.617 3.435 -2.729 1.00 0.00 C ATOM 275 C LEU X 18 -4.828 2.516 -2.948 1.00 0.00 C ATOM 276 O LEU X 18 -5.933 2.977 -3.169 1.00 0.00 O ATOM 277 CB LEU X 18 -2.665 3.411 -3.936 1.00 0.00 C ATOM 278 CG LEU X 18 -2.160 4.827 -4.230 1.00 0.00 C ATOM 279 CD1 LEU X 18 -1.150 5.253 -3.162 1.00 0.00 C ATOM 280 CD2 LEU X 18 -1.481 4.855 -5.602 1.00 0.00 C ATOM 0 H LEU X 18 -1.915 2.512 -1.835 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.977 4.450 -2.562 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.823 2.750 -3.733 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -3.181 3.011 -4.809 1.00 0.00 H new ATOM 0 HG LEU X 18 -3.006 5.514 -4.223 1.00 0.00 H new ATOM 0 HD11 LEU X 18 -0.795 6.261 -3.378 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -1.628 5.239 -2.183 1.00 0.00 H new ATOM 0 HD13 LEU X 18 -0.306 4.563 -3.164 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -1.122 5.863 -5.810 1.00 0.00 H new ATOM 0 HD22 LEU X 18 -0.639 4.162 -5.606 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -2.197 4.560 -6.369 1.00 0.00 H new ATOM 292 N LEU X 19 -4.611 1.217 -2.856 1.00 0.00 N ATOM 293 CA LEU X 19 -5.723 0.228 -3.023 1.00 0.00 C ATOM 294 C LEU X 19 -6.715 0.426 -1.873 1.00 0.00 C ATOM 295 O LEU X 19 -7.913 0.397 -2.064 1.00 0.00 O ATOM 296 CB LEU X 19 -5.066 -1.158 -2.943 1.00 0.00 C ATOM 297 CG LEU X 19 -5.534 -2.033 -4.110 1.00 0.00 C ATOM 298 CD1 LEU X 19 -4.476 -2.022 -5.216 1.00 0.00 C ATOM 299 CD2 LEU X 19 -5.740 -3.469 -3.623 1.00 0.00 C ATOM 0 H LEU X 19 -3.698 0.801 -2.670 1.00 0.00 H new ATOM 0 HA LEU X 19 -6.261 0.344 -3.964 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -3.981 -1.056 -2.967 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.320 -1.635 -1.996 1.00 0.00 H new ATOM 0 HG LEU X 19 -6.473 -1.641 -4.500 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -4.810 -2.645 -6.046 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -4.327 -1.001 -5.566 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -3.537 -2.412 -4.825 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -6.073 -4.091 -4.454 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -4.800 -3.859 -3.232 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -6.494 -3.482 -2.836 1.00 0.00 H new ATOM 311 N LEU X 20 -6.196 0.638 -0.687 1.00 0.00 N ATOM 312 CA LEU X 20 -7.055 0.861 0.520 1.00 0.00 C ATOM 313 C LEU X 20 -7.771 2.217 0.396 1.00 0.00 C ATOM 314 O LEU X 20 -8.937 2.331 0.725 1.00 0.00 O ATOM 315 CB LEU X 20 -6.086 0.854 1.717 1.00 0.00 C ATOM 316 CG LEU X 20 -6.235 -0.437 2.538 1.00 0.00 C ATOM 317 CD1 LEU X 20 -7.656 -0.549 3.100 1.00 0.00 C ATOM 318 CD2 LEU X 20 -5.936 -1.656 1.658 1.00 0.00 C ATOM 0 H LEU X 20 -5.193 0.666 -0.501 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.826 0.099 0.634 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -5.060 0.946 1.360 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -6.281 1.718 2.352 1.00 0.00 H new ATOM 0 HG LEU X 20 -5.526 -0.405 3.365 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -7.747 -1.468 3.679 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -7.861 0.307 3.743 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -8.372 -0.566 2.278 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -6.044 -2.566 2.248 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -6.634 -1.681 0.821 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -4.917 -1.589 1.278 1.00 0.00 H new ATOM 330 N LEU X 21 -7.078 3.230 -0.086 1.00 0.00 N ATOM 331 CA LEU X 21 -7.692 4.588 -0.256 1.00 0.00 C ATOM 332 C LEU X 21 -8.838 4.515 -1.272 1.00 0.00 C ATOM 333 O LEU X 21 -9.866 5.143 -1.104 1.00 0.00 O ATOM 334 CB LEU X 21 -6.564 5.494 -0.772 1.00 0.00 C ATOM 335 CG LEU X 21 -7.058 6.943 -0.882 1.00 0.00 C ATOM 336 CD1 LEU X 21 -6.063 7.886 -0.200 1.00 0.00 C ATOM 337 CD2 LEU X 21 -7.187 7.327 -2.359 1.00 0.00 C ATOM 0 H LEU X 21 -6.101 3.169 -0.371 1.00 0.00 H new ATOM 0 HA LEU X 21 -8.109 4.970 0.676 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -5.709 5.443 -0.097 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -6.222 5.143 -1.746 1.00 0.00 H new ATOM 0 HG LEU X 21 -8.028 7.028 -0.393 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -6.420 8.913 -0.282 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -5.970 7.617 0.852 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -5.090 7.800 -0.684 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -7.538 8.356 -2.438 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -6.215 7.237 -2.845 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -7.900 6.662 -2.847 1.00 0.00 H new ATOM 349 N ALA X 22 -8.655 3.743 -2.313 1.00 0.00 N ATOM 350 CA ALA X 22 -9.710 3.590 -3.361 1.00 0.00 C ATOM 351 C ALA X 22 -10.459 2.261 -3.150 1.00 0.00 C ATOM 352 O ALA X 22 -10.766 1.557 -4.095 1.00 0.00 O ATOM 353 CB ALA X 22 -8.948 3.602 -4.691 1.00 0.00 C ATOM 0 H ALA X 22 -7.806 3.204 -2.484 1.00 0.00 H new ATOM 0 HA ALA X 22 -10.461 4.379 -3.330 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -9.653 3.494 -5.515 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -8.411 4.545 -4.794 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -8.237 2.776 -4.711 1.00 0.00 H new