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 9.929 -5.140 0.619 1.00 0.00 N ATOM 125 CA ALA X 9 8.687 -5.463 1.397 1.00 0.00 C ATOM 126 C ALA X 9 7.873 -4.180 1.602 1.00 0.00 C ATOM 127 O ALA X 9 6.655 -4.190 1.540 1.00 0.00 O ATOM 128 CB ALA X 9 9.163 -6.031 2.737 1.00 0.00 C ATOM 0 HA ALA X 9 8.048 -6.180 0.881 1.00 0.00 H new ATOM 0 HB1 ALA X 9 8.300 -6.286 3.351 1.00 0.00 H new ATOM 0 HB2 ALA X 9 9.761 -6.925 2.561 1.00 0.00 H new ATOM 0 HB3 ALA X 9 9.768 -5.286 3.254 1.00 0.00 H new ATOM 134 N LEU X 10 8.559 -3.084 1.829 1.00 0.00 N ATOM 135 CA LEU X 10 7.887 -1.760 2.030 1.00 0.00 C ATOM 136 C LEU X 10 7.059 -1.422 0.784 1.00 0.00 C ATOM 137 O LEU X 10 5.898 -1.070 0.879 1.00 0.00 O ATOM 138 CB LEU X 10 9.023 -0.740 2.194 1.00 0.00 C ATOM 139 CG LEU X 10 8.658 0.291 3.266 1.00 0.00 C ATOM 140 CD1 LEU X 10 9.907 1.086 3.649 1.00 0.00 C ATOM 141 CD2 LEU X 10 7.597 1.252 2.718 1.00 0.00 C ATOM 0 H LEU X 10 9.577 -3.052 1.884 1.00 0.00 H new ATOM 0 HA LEU X 10 7.221 -1.761 2.893 1.00 0.00 H new ATOM 0 HB2 LEU X 10 9.944 -1.252 2.471 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.210 -0.238 1.245 1.00 0.00 H new ATOM 0 HG LEU X 10 8.264 -0.223 4.142 1.00 0.00 H new ATOM 0 HD11 LEU X 10 9.651 1.821 4.412 1.00 0.00 H new ATOM 0 HD12 LEU X 10 10.665 0.407 4.039 1.00 0.00 H new ATOM 0 HD13 LEU X 10 10.297 1.598 2.769 1.00 0.00 H new ATOM 0 HD21 LEU X 10 7.339 1.984 3.483 1.00 0.00 H new ATOM 0 HD22 LEU X 10 7.990 1.766 1.841 1.00 0.00 H new ATOM 0 HD23 LEU X 10 6.706 0.690 2.439 1.00 0.00 H new ATOM 153 N TYR X 11 7.661 -1.537 -0.379 1.00 0.00 N ATOM 154 CA TYR X 11 6.933 -1.234 -1.653 1.00 0.00 C ATOM 155 C TYR X 11 5.823 -2.263 -1.924 1.00 0.00 C ATOM 156 O TYR X 11 4.909 -1.990 -2.676 1.00 0.00 O ATOM 157 CB TYR X 11 7.995 -1.255 -2.759 1.00 0.00 C ATOM 158 CG TYR X 11 8.481 0.155 -3.007 1.00 0.00 C ATOM 159 CD1 TYR X 11 7.741 1.014 -3.828 1.00 0.00 C ATOM 160 CD2 TYR X 11 9.668 0.603 -2.413 1.00 0.00 C ATOM 161 CE1 TYR X 11 8.188 2.322 -4.056 1.00 0.00 C ATOM 162 CE2 TYR X 11 10.114 1.910 -2.641 1.00 0.00 C ATOM 163 CZ TYR X 11 9.373 2.770 -3.462 1.00 0.00 C ATOM 164 OH TYR X 11 9.812 4.059 -3.687 1.00 0.00 O ATOM 0 H TYR X 11 8.631 -1.829 -0.499 1.00 0.00 H new ATOM 0 HA TYR X 11 6.434 -0.266 -1.601 1.00 0.00 H new ATOM 0 HB2 TYR X 11 8.829 -1.894 -2.467 1.00 0.00 H new ATOM 0 HB3 TYR X 11 7.577 -1.675 -3.674 1.00 0.00 H new ATOM 0 HD1 TYR X 11 6.826 0.668 -4.286 1.00 0.00 H new ATOM 0 HD2 TYR X 11 10.239 -0.060 -1.779 1.00 0.00 H new ATOM 0 HE1 TYR X 11 7.618 2.985 -4.690 1.00 0.00 H new ATOM 0 HE2 TYR X 11 11.029 2.256 -2.184 1.00 0.00 H new ATOM 0 HH TYR X 11 10.649 4.209 -3.200 1.00 0.00 H new ATOM 174 N GLY X 12 5.889 -3.423 -1.316 1.00 0.00 N ATOM 175 CA GLY X 12 4.837 -4.467 -1.523 1.00 0.00 C ATOM 176 C GLY X 12 3.552 -4.043 -0.801 1.00 0.00 C ATOM 177 O GLY X 12 2.466 -4.199 -1.326 1.00 0.00 O ATOM 0 H GLY X 12 6.637 -3.694 -0.677 1.00 0.00 H new ATOM 0 HA2 GLY X 12 4.643 -4.598 -2.588 1.00 0.00 H new ATOM 0 HA3 GLY X 12 5.182 -5.428 -1.141 1.00 0.00 H new ATOM 181 N VAL X 13 3.672 -3.505 0.392 1.00 0.00 N ATOM 182 CA VAL X 13 2.457 -3.061 1.157 1.00 0.00 C ATOM 183 C VAL X 13 2.046 -1.623 0.785 1.00 0.00 C ATOM 184 O VAL X 13 0.975 -1.182 1.154 1.00 0.00 O ATOM 185 CB VAL X 13 2.799 -3.168 2.657 1.00 0.00 C ATOM 186 CG1 VAL X 13 3.143 -4.615 3.017 1.00 0.00 C ATOM 187 CG2 VAL X 13 3.989 -2.267 3.021 1.00 0.00 C ATOM 0 H VAL X 13 4.560 -3.354 0.871 1.00 0.00 H new ATOM 0 HA VAL X 13 1.605 -3.695 0.909 1.00 0.00 H new ATOM 0 HB VAL X 13 1.924 -2.842 3.220 1.00 0.00 H new ATOM 0 HG11 VAL X 13 3.383 -4.679 4.078 1.00 0.00 H new ATOM 0 HG12 VAL X 13 2.290 -5.257 2.799 1.00 0.00 H new ATOM 0 HG13 VAL X 13 4.002 -4.941 2.431 1.00 0.00 H new ATOM 0 HG21 VAL X 13 4.207 -2.364 4.085 1.00 0.00 H new ATOM 0 HG22 VAL X 13 4.863 -2.567 2.443 1.00 0.00 H new ATOM 0 HG23 VAL X 13 3.743 -1.230 2.794 1.00 0.00 H new ATOM 197 N TRP X 14 2.876 -0.898 0.064 1.00 0.00 N ATOM 198 CA TRP X 14 2.531 0.508 -0.333 1.00 0.00 C ATOM 199 C TRP X 14 1.238 0.556 -1.169 1.00 0.00 C ATOM 200 O TRP X 14 0.340 1.298 -0.823 1.00 0.00 O ATOM 201 CB TRP X 14 3.725 1.037 -1.142 1.00 0.00 C ATOM 202 CG TRP X 14 3.518 2.479 -1.506 1.00 0.00 C ATOM 203 CD1 TRP X 14 3.904 3.034 -2.679 1.00 0.00 C ATOM 204 CD2 TRP X 14 2.892 3.554 -0.735 1.00 0.00 C ATOM 205 NE1 TRP X 14 3.558 4.371 -2.679 1.00 0.00 N ATOM 206 CE2 TRP X 14 2.934 4.741 -1.505 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.300 3.617 0.540 1.00 0.00 C ATOM 208 CZ2 TRP X 14 2.407 5.945 -1.028 1.00 0.00 C ATOM 209 CZ3 TRP X 14 1.771 4.823 1.022 1.00 0.00 C ATOM 210 CH2 TRP X 14 1.823 5.984 0.241 1.00 0.00 C ATOM 0 H TRP X 14 3.784 -1.224 -0.268 1.00 0.00 H new ATOM 0 HA TRP X 14 2.347 1.122 0.548 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.641 0.931 -0.561 1.00 0.00 H new ATOM 0 HB3 TRP X 14 3.851 0.442 -2.047 1.00 0.00 H new ATOM 0 HD1 TRP X 14 4.402 2.515 -3.485 1.00 0.00 H new ATOM 0 HE1 TRP X 14 3.742 5.009 -3.454 1.00 0.00 H new ATOM 0 HE3 TRP X 14 2.253 2.729 1.153 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 2.451 6.837 -1.635 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 1.320 4.857 2.003 1.00 0.00 H new ATOM 0 HH2 TRP X 14 1.412 6.909 0.619 1.00 0.00 H new ATOM 221 N PRO X 15 1.165 -0.223 -2.234 1.00 0.00 N ATOM 222 CA PRO X 15 -0.056 -0.228 -3.088 1.00 0.00 C ATOM 223 C PRO X 15 -1.243 -0.809 -2.311 1.00 0.00 C ATOM 224 O PRO X 15 -2.370 -0.414 -2.541 1.00 0.00 O ATOM 225 CB PRO X 15 0.342 -1.078 -4.295 1.00 0.00 C ATOM 226 CG PRO X 15 1.441 -1.954 -3.798 1.00 0.00 C ATOM 227 CD PRO X 15 2.172 -1.166 -2.745 1.00 0.00 C ATOM 0 HA PRO X 15 -0.382 0.765 -3.398 1.00 0.00 H new ATOM 0 HB2 PRO X 15 -0.500 -1.667 -4.659 1.00 0.00 H new ATOM 0 HB3 PRO X 15 0.677 -0.455 -5.124 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.042 -2.879 -3.383 1.00 0.00 H new ATOM 0 HG3 PRO X 15 2.113 -2.233 -4.610 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.549 -1.814 -1.953 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.031 -0.642 -3.164 1.00 0.00 H new ATOM 235 N LEU X 16 -1.005 -1.717 -1.386 1.00 0.00 N ATOM 236 CA LEU X 16 -2.134 -2.292 -0.587 1.00 0.00 C ATOM 237 C LEU X 16 -2.674 -1.190 0.322 1.00 0.00 C ATOM 238 O LEU X 16 -3.870 -0.988 0.420 1.00 0.00 O ATOM 239 CB LEU X 16 -1.548 -3.457 0.224 1.00 0.00 C ATOM 240 CG LEU X 16 -1.789 -4.781 -0.509 1.00 0.00 C ATOM 241 CD1 LEU X 16 -0.832 -4.900 -1.699 1.00 0.00 C ATOM 242 CD2 LEU X 16 -1.541 -5.946 0.455 1.00 0.00 C ATOM 0 H LEU X 16 -0.081 -2.081 -1.153 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.954 -2.656 -1.206 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.479 -3.305 0.374 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -2.007 -3.490 1.212 1.00 0.00 H new ATOM 0 HG LEU X 16 -2.817 -4.809 -0.869 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -1.009 -5.844 -2.215 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -1.003 -4.072 -2.387 1.00 0.00 H new ATOM 0 HD13 LEU X 16 0.198 -4.869 -1.342 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -1.712 -6.890 -0.063 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -0.512 -5.909 0.813 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -2.223 -5.869 1.302 1.00 0.00 H new ATOM 254 N LEU X 17 -1.785 -0.462 0.958 1.00 0.00 N ATOM 255 CA LEU X 17 -2.202 0.665 1.848 1.00 0.00 C ATOM 256 C LEU X 17 -2.816 1.746 0.956 1.00 0.00 C ATOM 257 O LEU X 17 -3.806 2.353 1.307 1.00 0.00 O ATOM 258 CB LEU X 17 -0.928 1.176 2.540 1.00 0.00 C ATOM 259 CG LEU X 17 -0.649 0.361 3.809 1.00 0.00 C ATOM 260 CD1 LEU X 17 0.776 0.641 4.293 1.00 0.00 C ATOM 261 CD2 LEU X 17 -1.638 0.761 4.910 1.00 0.00 C ATOM 0 H LEU X 17 -0.777 -0.604 0.896 1.00 0.00 H new ATOM 0 HA LEU X 17 -2.933 0.370 2.601 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -0.081 1.102 1.858 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -1.041 2.230 2.794 1.00 0.00 H new ATOM 0 HG LEU X 17 -0.762 -0.700 3.584 1.00 0.00 H new ATOM 0 HD11 LEU X 17 0.974 0.062 5.195 1.00 0.00 H new ATOM 0 HD12 LEU X 17 1.486 0.358 3.516 1.00 0.00 H new ATOM 0 HD13 LEU X 17 0.883 1.703 4.513 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -1.436 0.179 5.809 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -1.526 1.822 5.131 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -2.656 0.566 4.573 1.00 0.00 H new ATOM 273 N LEU X 18 -2.236 1.956 -0.206 1.00 0.00 N ATOM 274 CA LEU X 18 -2.772 2.967 -1.173 1.00 0.00 C ATOM 275 C LEU X 18 -4.204 2.544 -1.531 1.00 0.00 C ATOM 276 O LEU X 18 -5.111 3.356 -1.552 1.00 0.00 O ATOM 277 CB LEU X 18 -1.863 2.891 -2.410 1.00 0.00 C ATOM 278 CG LEU X 18 -0.633 3.793 -2.241 1.00 0.00 C ATOM 279 CD1 LEU X 18 0.348 3.536 -3.387 1.00 0.00 C ATOM 280 CD2 LEU X 18 -1.052 5.265 -2.267 1.00 0.00 C ATOM 0 H LEU X 18 -1.403 1.462 -0.527 1.00 0.00 H new ATOM 0 HA LEU X 18 -2.789 3.981 -0.775 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.545 1.861 -2.570 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.422 3.193 -3.296 1.00 0.00 H new ATOM 0 HG LEU X 18 -0.159 3.568 -1.285 1.00 0.00 H new ATOM 0 HD11 LEU X 18 1.222 4.176 -3.268 1.00 0.00 H new ATOM 0 HD12 LEU X 18 0.659 2.491 -3.373 1.00 0.00 H new ATOM 0 HD13 LEU X 18 -0.137 3.757 -4.338 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.172 5.896 -2.146 1.00 0.00 H new ATOM 0 HD22 LEU X 18 -1.532 5.490 -3.219 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -1.751 5.459 -1.454 1.00 0.00 H new ATOM 292 N LEU X 19 -4.401 1.262 -1.791 1.00 0.00 N ATOM 293 CA LEU X 19 -5.765 0.742 -2.127 1.00 0.00 C ATOM 294 C LEU X 19 -6.659 0.924 -0.901 1.00 0.00 C ATOM 295 O LEU X 19 -7.781 1.371 -1.001 1.00 0.00 O ATOM 296 CB LEU X 19 -5.579 -0.750 -2.450 1.00 0.00 C ATOM 297 CG LEU X 19 -6.554 -1.212 -3.545 1.00 0.00 C ATOM 298 CD1 LEU X 19 -7.996 -1.146 -3.034 1.00 0.00 C ATOM 299 CD2 LEU X 19 -6.414 -0.331 -4.792 1.00 0.00 C ATOM 0 H LEU X 19 -3.666 0.555 -1.783 1.00 0.00 H new ATOM 0 HA LEU X 19 -6.225 1.261 -2.968 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -4.554 -0.929 -2.774 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.736 -1.342 -1.548 1.00 0.00 H new ATOM 0 HG LEU X 19 -6.312 -2.242 -3.806 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -8.676 -1.476 -3.820 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -8.104 -1.795 -2.165 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -8.236 -0.120 -2.754 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -7.111 -0.671 -5.558 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -6.636 0.704 -4.533 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -5.395 -0.399 -5.173 1.00 0.00 H new ATOM 311 N LEU X 20 -6.136 0.584 0.252 1.00 0.00 N ATOM 312 CA LEU X 20 -6.894 0.724 1.537 1.00 0.00 C ATOM 313 C LEU X 20 -7.249 2.203 1.776 1.00 0.00 C ATOM 314 O LEU X 20 -8.322 2.515 2.254 1.00 0.00 O ATOM 315 CB LEU X 20 -5.939 0.218 2.628 1.00 0.00 C ATOM 316 CG LEU X 20 -6.297 -1.218 3.022 1.00 0.00 C ATOM 317 CD1 LEU X 20 -5.168 -1.815 3.867 1.00 0.00 C ATOM 318 CD2 LEU X 20 -7.595 -1.225 3.836 1.00 0.00 C ATOM 0 H LEU X 20 -5.194 0.207 0.359 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.829 0.164 1.529 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -4.911 0.258 2.268 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -5.997 0.867 3.502 1.00 0.00 H new ATOM 0 HG LEU X 20 -6.432 -1.812 2.118 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -5.424 -2.837 4.147 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -4.244 -1.818 3.289 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -5.031 -1.216 4.767 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -7.845 -2.249 4.114 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -7.462 -0.627 4.737 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -8.402 -0.804 3.237 1.00 0.00 H new ATOM 330 N LEU X 21 -6.350 3.105 1.437 1.00 0.00 N ATOM 331 CA LEU X 21 -6.602 4.573 1.623 1.00 0.00 C ATOM 332 C LEU X 21 -7.861 4.982 0.849 1.00 0.00 C ATOM 333 O LEU X 21 -8.736 5.643 1.375 1.00 0.00 O ATOM 334 CB LEU X 21 -5.348 5.274 1.068 1.00 0.00 C ATOM 335 CG LEU X 21 -5.164 6.674 1.675 1.00 0.00 C ATOM 336 CD1 LEU X 21 -6.277 7.611 1.197 1.00 0.00 C ATOM 337 CD2 LEU X 21 -5.182 6.596 3.206 1.00 0.00 C ATOM 0 H LEU X 21 -5.440 2.880 1.034 1.00 0.00 H new ATOM 0 HA LEU X 21 -6.772 4.843 2.665 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -4.468 4.667 1.280 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -5.426 5.355 -0.016 1.00 0.00 H new ATOM 0 HG LEU X 21 -4.201 7.067 1.348 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -6.134 8.599 1.635 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -6.246 7.688 0.110 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -7.244 7.214 1.505 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -5.051 7.595 3.623 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -6.136 6.187 3.538 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -4.372 5.951 3.547 1.00 0.00 H new ATOM 349 N ALA X 22 -7.947 4.571 -0.388 1.00 0.00 N ATOM 350 CA ALA X 22 -9.138 4.895 -1.233 1.00 0.00 C ATOM 351 C ALA X 22 -9.873 3.587 -1.567 1.00 0.00 C ATOM 352 O ALA X 22 -10.206 3.318 -2.709 1.00 0.00 O ATOM 353 CB ALA X 22 -8.569 5.566 -2.489 1.00 0.00 C ATOM 0 H ALA X 22 -7.232 4.016 -0.858 1.00 0.00 H new ATOM 0 HA ALA X 22 -9.856 5.552 -0.742 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -9.385 5.834 -3.160 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -8.023 6.465 -2.205 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -7.894 4.876 -2.996 1.00 0.00 H new