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 9.010 -4.731 2.550 1.00 0.00 N ATOM 125 CA ALA X 9 8.056 -4.043 3.481 1.00 0.00 C ATOM 126 C ALA X 9 7.681 -2.648 2.934 1.00 0.00 C ATOM 127 O ALA X 9 7.042 -1.867 3.614 1.00 0.00 O ATOM 128 CB ALA X 9 8.797 -3.925 4.818 1.00 0.00 C ATOM 0 HA ALA X 9 7.124 -4.597 3.590 1.00 0.00 H new ATOM 0 HB1 ALA X 9 8.156 -3.430 5.547 1.00 0.00 H new ATOM 0 HB2 ALA X 9 9.056 -4.920 5.179 1.00 0.00 H new ATOM 0 HB3 ALA X 9 9.707 -3.341 4.679 1.00 0.00 H new ATOM 134 N LEU X 10 8.069 -2.336 1.714 1.00 0.00 N ATOM 135 CA LEU X 10 7.753 -1.014 1.091 1.00 0.00 C ATOM 136 C LEU X 10 6.886 -1.242 -0.154 1.00 0.00 C ATOM 137 O LEU X 10 5.844 -0.635 -0.313 1.00 0.00 O ATOM 138 CB LEU X 10 9.119 -0.437 0.693 1.00 0.00 C ATOM 139 CG LEU X 10 9.112 1.092 0.804 1.00 0.00 C ATOM 140 CD1 LEU X 10 10.528 1.622 0.569 1.00 0.00 C ATOM 141 CD2 LEU X 10 8.172 1.689 -0.250 1.00 0.00 C ATOM 0 H LEU X 10 8.605 -2.963 1.114 1.00 0.00 H new ATOM 0 HA LEU X 10 7.207 -0.345 1.757 1.00 0.00 H new ATOM 0 HB2 LEU X 10 9.896 -0.850 1.336 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.361 -0.732 -0.328 1.00 0.00 H new ATOM 0 HG LEU X 10 8.767 1.377 1.798 1.00 0.00 H new ATOM 0 HD11 LEU X 10 10.527 2.709 0.647 1.00 0.00 H new ATOM 0 HD12 LEU X 10 11.202 1.205 1.318 1.00 0.00 H new ATOM 0 HD13 LEU X 10 10.865 1.330 -0.425 1.00 0.00 H new ATOM 0 HD21 LEU X 10 8.173 2.776 -0.164 1.00 0.00 H new ATOM 0 HD22 LEU X 10 8.513 1.403 -1.245 1.00 0.00 H new ATOM 0 HD23 LEU X 10 7.161 1.313 -0.091 1.00 0.00 H new ATOM 153 N TYR X 11 7.326 -2.124 -1.027 1.00 0.00 N ATOM 154 CA TYR X 11 6.565 -2.439 -2.285 1.00 0.00 C ATOM 155 C TYR X 11 5.132 -2.913 -1.989 1.00 0.00 C ATOM 156 O TYR X 11 4.265 -2.804 -2.835 1.00 0.00 O ATOM 157 CB TYR X 11 7.375 -3.538 -2.987 1.00 0.00 C ATOM 158 CG TYR X 11 8.272 -2.915 -4.032 1.00 0.00 C ATOM 159 CD1 TYR X 11 9.539 -2.444 -3.673 1.00 0.00 C ATOM 160 CD2 TYR X 11 7.835 -2.808 -5.357 1.00 0.00 C ATOM 161 CE1 TYR X 11 10.372 -1.866 -4.637 1.00 0.00 C ATOM 162 CE2 TYR X 11 8.668 -2.229 -6.322 1.00 0.00 C ATOM 163 CZ TYR X 11 9.937 -1.758 -5.963 1.00 0.00 C ATOM 164 OH TYR X 11 10.756 -1.188 -6.914 1.00 0.00 O ATOM 0 H TYR X 11 8.195 -2.647 -0.919 1.00 0.00 H new ATOM 0 HA TYR X 11 6.454 -1.552 -2.908 1.00 0.00 H new ATOM 0 HB2 TYR X 11 7.973 -4.085 -2.258 1.00 0.00 H new ATOM 0 HB3 TYR X 11 6.703 -4.259 -3.453 1.00 0.00 H new ATOM 0 HD1 TYR X 11 9.875 -2.527 -2.650 1.00 0.00 H new ATOM 0 HD2 TYR X 11 6.857 -3.171 -5.635 1.00 0.00 H new ATOM 0 HE1 TYR X 11 11.350 -1.503 -4.358 1.00 0.00 H new ATOM 0 HE2 TYR X 11 8.331 -2.145 -7.345 1.00 0.00 H new ATOM 0 HH TYR X 11 10.301 -1.192 -7.782 1.00 0.00 H new ATOM 174 N GLY X 12 4.885 -3.428 -0.810 1.00 0.00 N ATOM 175 CA GLY X 12 3.516 -3.906 -0.441 1.00 0.00 C ATOM 176 C GLY X 12 2.794 -2.843 0.400 1.00 0.00 C ATOM 177 O GLY X 12 1.603 -2.644 0.254 1.00 0.00 O ATOM 0 H GLY X 12 5.585 -3.539 -0.076 1.00 0.00 H new ATOM 0 HA2 GLY X 12 2.942 -4.119 -1.343 1.00 0.00 H new ATOM 0 HA3 GLY X 12 3.587 -4.838 0.120 1.00 0.00 H new ATOM 181 N VAL X 13 3.503 -2.162 1.277 1.00 0.00 N ATOM 182 CA VAL X 13 2.864 -1.108 2.134 1.00 0.00 C ATOM 183 C VAL X 13 2.459 0.127 1.308 1.00 0.00 C ATOM 184 O VAL X 13 1.467 0.766 1.604 1.00 0.00 O ATOM 185 CB VAL X 13 3.898 -0.776 3.232 1.00 0.00 C ATOM 186 CG1 VAL X 13 4.906 0.282 2.767 1.00 0.00 C ATOM 187 CG2 VAL X 13 3.175 -0.256 4.476 1.00 0.00 C ATOM 0 H VAL X 13 4.502 -2.293 1.435 1.00 0.00 H new ATOM 0 HA VAL X 13 1.933 -1.460 2.577 1.00 0.00 H new ATOM 0 HB VAL X 13 4.443 -1.692 3.458 1.00 0.00 H new ATOM 0 HG11 VAL X 13 5.615 0.486 3.569 1.00 0.00 H new ATOM 0 HG12 VAL X 13 5.443 -0.086 1.893 1.00 0.00 H new ATOM 0 HG13 VAL X 13 4.377 1.199 2.508 1.00 0.00 H new ATOM 0 HG21 VAL X 13 3.906 -0.022 5.250 1.00 0.00 H new ATOM 0 HG22 VAL X 13 2.615 0.644 4.222 1.00 0.00 H new ATOM 0 HG23 VAL X 13 2.489 -1.019 4.843 1.00 0.00 H new ATOM 197 N TRP X 14 3.213 0.456 0.286 1.00 0.00 N ATOM 198 CA TRP X 14 2.887 1.644 -0.573 1.00 0.00 C ATOM 199 C TRP X 14 1.512 1.473 -1.254 1.00 0.00 C ATOM 200 O TRP X 14 0.659 2.328 -1.096 1.00 0.00 O ATOM 201 CB TRP X 14 4.026 1.742 -1.603 1.00 0.00 C ATOM 202 CG TRP X 14 3.850 2.934 -2.500 1.00 0.00 C ATOM 203 CD1 TRP X 14 4.248 2.975 -3.793 1.00 0.00 C ATOM 204 CD2 TRP X 14 3.254 4.240 -2.218 1.00 0.00 C ATOM 205 NE1 TRP X 14 3.937 4.214 -4.321 1.00 0.00 N ATOM 206 CE2 TRP X 14 3.324 5.029 -3.393 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.666 4.814 -1.076 1.00 0.00 C ATOM 208 CZ2 TRP X 14 2.829 6.334 -3.431 1.00 0.00 C ATOM 209 CZ3 TRP X 14 2.169 6.125 -1.110 1.00 0.00 C ATOM 210 CH2 TRP X 14 2.250 6.884 -2.284 1.00 0.00 C ATOM 0 H TRP X 14 4.051 -0.053 0.006 1.00 0.00 H new ATOM 0 HA TRP X 14 2.814 2.559 0.015 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.982 1.812 -1.085 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.055 0.833 -2.204 1.00 0.00 H new ATOM 0 HD1 TRP X 14 4.731 2.169 -4.326 1.00 0.00 H new ATOM 0 HE1 TRP X 14 4.137 4.492 -5.282 1.00 0.00 H new ATOM 0 HE3 TRP X 14 2.597 4.239 -0.164 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 2.893 6.914 -4.340 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 1.721 6.552 -0.225 1.00 0.00 H new ATOM 0 HH2 TRP X 14 1.866 7.893 -2.303 1.00 0.00 H new ATOM 221 N PRO X 15 1.326 0.385 -1.982 1.00 0.00 N ATOM 222 CA PRO X 15 0.025 0.143 -2.669 1.00 0.00 C ATOM 223 C PRO X 15 -1.091 -0.114 -1.645 1.00 0.00 C ATOM 224 O PRO X 15 -2.241 0.124 -1.938 1.00 0.00 O ATOM 225 CB PRO X 15 0.292 -1.077 -3.549 1.00 0.00 C ATOM 226 CG PRO X 15 1.428 -1.777 -2.888 1.00 0.00 C ATOM 227 CD PRO X 15 2.272 -0.712 -2.242 1.00 0.00 C ATOM 0 HA PRO X 15 -0.316 0.997 -3.255 1.00 0.00 H new ATOM 0 HB2 PRO X 15 -0.586 -1.719 -3.613 1.00 0.00 H new ATOM 0 HB3 PRO X 15 0.546 -0.783 -4.567 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.066 -2.488 -2.145 1.00 0.00 H new ATOM 0 HG3 PRO X 15 2.009 -2.344 -3.615 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.730 -1.071 -1.320 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.082 -0.393 -2.898 1.00 0.00 H new ATOM 235 N LEU X 16 -0.766 -0.576 -0.454 1.00 0.00 N ATOM 236 CA LEU X 16 -1.821 -0.823 0.583 1.00 0.00 C ATOM 237 C LEU X 16 -2.432 0.520 0.992 1.00 0.00 C ATOM 238 O LEU X 16 -3.635 0.646 1.107 1.00 0.00 O ATOM 239 CB LEU X 16 -1.113 -1.503 1.767 1.00 0.00 C ATOM 240 CG LEU X 16 -1.540 -2.973 1.890 1.00 0.00 C ATOM 241 CD1 LEU X 16 -3.001 -3.055 2.339 1.00 0.00 C ATOM 242 CD2 LEU X 16 -1.377 -3.695 0.544 1.00 0.00 C ATOM 0 H LEU X 16 0.186 -0.792 -0.158 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.629 -1.457 0.218 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.033 -1.444 1.633 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.349 -0.973 2.690 1.00 0.00 H new ATOM 0 HG LEU X 16 -0.903 -3.457 2.630 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -3.297 -4.100 2.424 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -3.112 -2.566 3.307 1.00 0.00 H new ATOM 0 HD13 LEU X 16 -3.635 -2.557 1.606 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -1.684 -4.735 0.650 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -1.998 -3.208 -0.208 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -0.333 -3.655 0.234 1.00 0.00 H new ATOM 254 N LEU X 17 -1.603 1.518 1.180 1.00 0.00 N ATOM 255 CA LEU X 17 -2.107 2.879 1.551 1.00 0.00 C ATOM 256 C LEU X 17 -2.923 3.404 0.368 1.00 0.00 C ATOM 257 O LEU X 17 -3.955 4.020 0.540 1.00 0.00 O ATOM 258 CB LEU X 17 -0.868 3.749 1.805 1.00 0.00 C ATOM 259 CG LEU X 17 -0.349 3.522 3.229 1.00 0.00 C ATOM 260 CD1 LEU X 17 1.094 4.024 3.340 1.00 0.00 C ATOM 261 CD2 LEU X 17 -1.225 4.288 4.223 1.00 0.00 C ATOM 0 H LEU X 17 -0.589 1.448 1.092 1.00 0.00 H new ATOM 0 HA LEU X 17 -2.740 2.878 2.438 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -0.089 3.506 1.082 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -1.117 4.801 1.664 1.00 0.00 H new ATOM 0 HG LEU X 17 -0.383 2.456 3.455 1.00 0.00 H new ATOM 0 HD11 LEU X 17 1.459 3.861 4.354 1.00 0.00 H new ATOM 0 HD12 LEU X 17 1.724 3.480 2.636 1.00 0.00 H new ATOM 0 HD13 LEU X 17 1.128 5.089 3.109 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -0.854 4.125 5.235 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -1.193 5.353 3.991 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -2.253 3.932 4.151 1.00 0.00 H new ATOM 273 N LEU X 18 -2.461 3.128 -0.829 1.00 0.00 N ATOM 274 CA LEU X 18 -3.190 3.560 -2.062 1.00 0.00 C ATOM 275 C LEU X 18 -4.525 2.801 -2.090 1.00 0.00 C ATOM 276 O LEU X 18 -5.562 3.362 -2.392 1.00 0.00 O ATOM 277 CB LEU X 18 -2.287 3.153 -3.236 1.00 0.00 C ATOM 278 CG LEU X 18 -1.565 4.384 -3.793 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.475 4.834 -2.816 1.00 0.00 C ATOM 280 CD2 LEU X 18 -0.920 4.034 -5.136 1.00 0.00 C ATOM 0 H LEU X 18 -1.597 2.614 -1.005 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.400 4.629 -2.104 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.559 2.413 -2.906 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.884 2.686 -4.019 1.00 0.00 H new ATOM 0 HG LEU X 18 -2.287 5.189 -3.928 1.00 0.00 H new ATOM 0 HD11 LEU X 18 0.035 5.710 -3.218 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -0.927 5.086 -1.857 1.00 0.00 H new ATOM 0 HD13 LEU X 18 0.245 4.027 -2.677 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.406 4.910 -5.532 1.00 0.00 H new ATOM 0 HD22 LEU X 18 -0.203 3.225 -4.995 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -1.691 3.717 -5.838 1.00 0.00 H new ATOM 292 N LEU X 19 -4.487 1.527 -1.750 1.00 0.00 N ATOM 293 CA LEU X 19 -5.724 0.686 -1.712 1.00 0.00 C ATOM 294 C LEU X 19 -6.636 1.190 -0.587 1.00 0.00 C ATOM 295 O LEU X 19 -7.841 1.118 -0.681 1.00 0.00 O ATOM 296 CB LEU X 19 -5.246 -0.749 -1.428 1.00 0.00 C ATOM 297 CG LEU X 19 -5.519 -1.665 -2.630 1.00 0.00 C ATOM 298 CD1 LEU X 19 -7.023 -1.746 -2.905 1.00 0.00 C ATOM 299 CD2 LEU X 19 -4.798 -1.125 -3.871 1.00 0.00 C ATOM 0 H LEU X 19 -3.633 1.032 -1.494 1.00 0.00 H new ATOM 0 HA LEU X 19 -6.290 0.729 -2.643 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -4.179 -0.744 -1.204 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.755 -1.138 -0.546 1.00 0.00 H new ATOM 0 HG LEU X 19 -5.146 -2.663 -2.400 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -7.202 -2.399 -3.760 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -7.532 -2.148 -2.029 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -7.407 -0.749 -3.123 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -4.996 -1.779 -4.720 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -5.160 -0.121 -4.094 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -3.725 -1.090 -3.682 1.00 0.00 H new ATOM 311 N LEU X 20 -6.048 1.708 0.463 1.00 0.00 N ATOM 312 CA LEU X 20 -6.833 2.248 1.617 1.00 0.00 C ATOM 313 C LEU X 20 -7.408 3.615 1.218 1.00 0.00 C ATOM 314 O LEU X 20 -8.549 3.916 1.512 1.00 0.00 O ATOM 315 CB LEU X 20 -5.828 2.381 2.777 1.00 0.00 C ATOM 316 CG LEU X 20 -6.121 1.358 3.885 1.00 0.00 C ATOM 317 CD1 LEU X 20 -7.553 1.522 4.404 1.00 0.00 C ATOM 318 CD2 LEU X 20 -5.931 -0.067 3.350 1.00 0.00 C ATOM 0 H LEU X 20 -5.036 1.781 0.571 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.667 1.608 1.906 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -4.815 2.235 2.402 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -5.874 3.390 3.188 1.00 0.00 H new ATOM 0 HG LEU X 20 -5.425 1.533 4.705 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -7.742 0.789 5.188 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -7.681 2.526 4.808 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -8.256 1.368 3.586 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -6.141 -0.784 4.143 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -6.613 -0.237 2.517 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -4.903 -0.194 3.009 1.00 0.00 H new ATOM 330 N LEU X 21 -6.624 4.433 0.540 1.00 0.00 N ATOM 331 CA LEU X 21 -7.107 5.780 0.095 1.00 0.00 C ATOM 332 C LEU X 21 -8.264 5.592 -0.890 1.00 0.00 C ATOM 333 O LEU X 21 -9.292 6.236 -0.787 1.00 0.00 O ATOM 334 CB LEU X 21 -5.907 6.451 -0.591 1.00 0.00 C ATOM 335 CG LEU X 21 -6.199 7.940 -0.819 1.00 0.00 C ATOM 336 CD1 LEU X 21 -4.963 8.772 -0.469 1.00 0.00 C ATOM 337 CD2 LEU X 21 -6.562 8.172 -2.290 1.00 0.00 C ATOM 0 H LEU X 21 -5.662 4.218 0.276 1.00 0.00 H new ATOM 0 HA LEU X 21 -7.470 6.390 0.922 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -5.015 6.337 0.025 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -5.702 5.962 -1.543 1.00 0.00 H new ATOM 0 HG LEU X 21 -7.031 8.241 -0.182 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -5.177 9.828 -0.633 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -4.702 8.613 0.577 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -4.129 8.468 -1.102 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -6.769 9.230 -2.451 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -5.730 7.865 -2.923 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -7.446 7.586 -2.543 1.00 0.00 H new ATOM 349 N ALA X 22 -8.091 4.697 -1.826 1.00 0.00 N ATOM 350 CA ALA X 22 -9.153 4.408 -2.837 1.00 0.00 C ATOM 351 C ALA X 22 -9.739 3.018 -2.541 1.00 0.00 C ATOM 352 O ALA X 22 -9.852 2.177 -3.416 1.00 0.00 O ATOM 353 CB ALA X 22 -8.433 4.446 -4.190 1.00 0.00 C ATOM 0 H ALA X 22 -7.242 4.143 -1.935 1.00 0.00 H new ATOM 0 HA ALA X 22 -9.980 5.118 -2.823 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -9.147 4.242 -4.988 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -7.992 5.432 -4.340 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -7.647 3.691 -4.205 1.00 0.00 H new