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 8.639 -4.572 2.452 1.00 0.00 N ATOM 125 CA ALA X 9 7.892 -3.642 3.358 1.00 0.00 C ATOM 126 C ALA X 9 7.605 -2.308 2.644 1.00 0.00 C ATOM 127 O ALA X 9 6.761 -1.549 3.073 1.00 0.00 O ATOM 128 CB ALA X 9 8.795 -3.425 4.577 1.00 0.00 C ATOM 0 HA ALA X 9 6.927 -4.056 3.650 1.00 0.00 H new ATOM 0 HB1 ALA X 9 8.303 -2.752 5.279 1.00 0.00 H new ATOM 0 HB2 ALA X 9 8.985 -4.381 5.064 1.00 0.00 H new ATOM 0 HB3 ALA X 9 9.740 -2.987 4.256 1.00 0.00 H new ATOM 134 N LEU X 10 8.293 -2.027 1.560 1.00 0.00 N ATOM 135 CA LEU X 10 8.066 -0.757 0.805 1.00 0.00 C ATOM 136 C LEU X 10 7.099 -1.031 -0.354 1.00 0.00 C ATOM 137 O LEU X 10 6.042 -0.437 -0.435 1.00 0.00 O ATOM 138 CB LEU X 10 9.451 -0.333 0.281 1.00 0.00 C ATOM 139 CG LEU X 10 9.607 1.198 0.299 1.00 0.00 C ATOM 140 CD1 LEU X 10 8.553 1.852 -0.599 1.00 0.00 C ATOM 141 CD2 LEU X 10 9.458 1.730 1.729 1.00 0.00 C ATOM 0 H LEU X 10 9.011 -2.634 1.164 1.00 0.00 H new ATOM 0 HA LEU X 10 7.627 0.028 1.421 1.00 0.00 H new ATOM 0 HB2 LEU X 10 10.230 -0.788 0.893 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.588 -0.703 -0.735 1.00 0.00 H new ATOM 0 HG LEU X 10 10.600 1.445 -0.076 1.00 0.00 H new ATOM 0 HD11 LEU X 10 8.676 2.935 -0.576 1.00 0.00 H new ATOM 0 HD12 LEU X 10 8.674 1.495 -1.622 1.00 0.00 H new ATOM 0 HD13 LEU X 10 7.557 1.592 -0.240 1.00 0.00 H new ATOM 0 HD21 LEU X 10 9.571 2.814 1.727 1.00 0.00 H new ATOM 0 HD22 LEU X 10 8.472 1.468 2.114 1.00 0.00 H new ATOM 0 HD23 LEU X 10 10.225 1.287 2.364 1.00 0.00 H new ATOM 153 N TYR X 11 7.460 -1.932 -1.241 1.00 0.00 N ATOM 154 CA TYR X 11 6.576 -2.268 -2.407 1.00 0.00 C ATOM 155 C TYR X 11 5.287 -2.972 -1.960 1.00 0.00 C ATOM 156 O TYR X 11 4.302 -2.950 -2.670 1.00 0.00 O ATOM 157 CB TYR X 11 7.407 -3.182 -3.314 1.00 0.00 C ATOM 158 CG TYR X 11 8.239 -2.339 -4.253 1.00 0.00 C ATOM 159 CD1 TYR X 11 7.701 -1.912 -5.473 1.00 0.00 C ATOM 160 CD2 TYR X 11 9.547 -1.982 -3.902 1.00 0.00 C ATOM 161 CE1 TYR X 11 8.471 -1.129 -6.342 1.00 0.00 C ATOM 162 CE2 TYR X 11 10.316 -1.197 -4.769 1.00 0.00 C ATOM 163 CZ TYR X 11 9.778 -0.770 -5.990 1.00 0.00 C ATOM 164 OH TYR X 11 10.533 0.005 -6.845 1.00 0.00 O ATOM 0 H TYR X 11 8.336 -2.453 -1.206 1.00 0.00 H new ATOM 0 HA TYR X 11 6.259 -1.363 -2.925 1.00 0.00 H new ATOM 0 HB2 TYR X 11 8.054 -3.820 -2.711 1.00 0.00 H new ATOM 0 HB3 TYR X 11 6.751 -3.840 -3.884 1.00 0.00 H new ATOM 0 HD1 TYR X 11 6.692 -2.186 -5.744 1.00 0.00 H new ATOM 0 HD2 TYR X 11 9.963 -2.313 -2.962 1.00 0.00 H new ATOM 0 HE1 TYR X 11 8.057 -0.802 -7.284 1.00 0.00 H new ATOM 0 HE2 TYR X 11 11.324 -0.921 -4.497 1.00 0.00 H new ATOM 0 HH TYR X 11 11.415 0.164 -6.449 1.00 0.00 H new ATOM 174 N GLY X 12 5.283 -3.582 -0.804 1.00 0.00 N ATOM 175 CA GLY X 12 4.060 -4.282 -0.306 1.00 0.00 C ATOM 176 C GLY X 12 3.170 -3.325 0.510 1.00 0.00 C ATOM 177 O GLY X 12 2.047 -3.666 0.827 1.00 0.00 O ATOM 0 H GLY X 12 6.085 -3.626 -0.175 1.00 0.00 H new ATOM 0 HA2 GLY X 12 3.495 -4.679 -1.149 1.00 0.00 H new ATOM 0 HA3 GLY X 12 4.349 -5.132 0.313 1.00 0.00 H new ATOM 181 N VAL X 13 3.649 -2.147 0.856 1.00 0.00 N ATOM 182 CA VAL X 13 2.817 -1.189 1.654 1.00 0.00 C ATOM 183 C VAL X 13 2.342 -0.010 0.793 1.00 0.00 C ATOM 184 O VAL X 13 1.223 0.442 0.945 1.00 0.00 O ATOM 185 CB VAL X 13 3.729 -0.731 2.806 1.00 0.00 C ATOM 186 CG1 VAL X 13 3.164 0.521 3.487 1.00 0.00 C ATOM 187 CG2 VAL X 13 3.835 -1.852 3.844 1.00 0.00 C ATOM 0 H VAL X 13 4.582 -1.810 0.618 1.00 0.00 H new ATOM 0 HA VAL X 13 1.905 -1.653 2.029 1.00 0.00 H new ATOM 0 HB VAL X 13 4.711 -0.497 2.395 1.00 0.00 H new ATOM 0 HG11 VAL X 13 3.827 0.825 4.298 1.00 0.00 H new ATOM 0 HG12 VAL X 13 3.088 1.328 2.759 1.00 0.00 H new ATOM 0 HG13 VAL X 13 2.175 0.301 3.890 1.00 0.00 H new ATOM 0 HG21 VAL X 13 4.480 -1.531 4.662 1.00 0.00 H new ATOM 0 HG22 VAL X 13 2.843 -2.082 4.233 1.00 0.00 H new ATOM 0 HG23 VAL X 13 4.257 -2.742 3.377 1.00 0.00 H new ATOM 197 N TRP X 14 3.174 0.483 -0.094 1.00 0.00 N ATOM 198 CA TRP X 14 2.782 1.640 -0.970 1.00 0.00 C ATOM 199 C TRP X 14 1.442 1.389 -1.689 1.00 0.00 C ATOM 200 O TRP X 14 0.546 2.198 -1.557 1.00 0.00 O ATOM 201 CB TRP X 14 3.926 1.831 -1.980 1.00 0.00 C ATOM 202 CG TRP X 14 3.678 3.045 -2.826 1.00 0.00 C ATOM 203 CD1 TRP X 14 3.800 3.083 -4.173 1.00 0.00 C ATOM 204 CD2 TRP X 14 3.271 4.387 -2.416 1.00 0.00 C ATOM 205 NE1 TRP X 14 3.496 4.356 -4.615 1.00 0.00 N ATOM 206 CE2 TRP X 14 3.163 5.196 -3.573 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.988 4.975 -1.170 1.00 0.00 C ATOM 208 CZ2 TRP X 14 2.789 6.539 -3.494 1.00 0.00 C ATOM 209 CZ3 TRP X 14 2.612 6.324 -1.088 1.00 0.00 C ATOM 210 CH2 TRP X 14 2.512 7.105 -2.247 1.00 0.00 C ATOM 0 H TRP X 14 4.118 0.131 -0.252 1.00 0.00 H new ATOM 0 HA TRP X 14 2.632 2.537 -0.370 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.873 1.936 -1.451 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.011 0.949 -2.614 1.00 0.00 H new ATOM 0 HD1 TRP X 14 4.088 2.253 -4.801 1.00 0.00 H new ATOM 0 HE1 TRP X 14 3.515 4.641 -5.594 1.00 0.00 H new ATOM 0 HE3 TRP X 14 3.061 4.383 -0.269 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 2.714 7.136 -4.391 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 2.398 6.764 -0.125 1.00 0.00 H new ATOM 0 HH2 TRP X 14 2.221 8.143 -2.177 1.00 0.00 H new ATOM 221 N PRO X 15 1.330 0.294 -2.417 1.00 0.00 N ATOM 222 CA PRO X 15 0.059 -0.007 -3.140 1.00 0.00 C ATOM 223 C PRO X 15 -1.068 -0.340 -2.153 1.00 0.00 C ATOM 224 O PRO X 15 -2.212 -0.040 -2.421 1.00 0.00 O ATOM 225 CB PRO X 15 0.417 -1.196 -4.029 1.00 0.00 C ATOM 226 CG PRO X 15 1.572 -1.848 -3.347 1.00 0.00 C ATOM 227 CD PRO X 15 2.334 -0.758 -2.643 1.00 0.00 C ATOM 0 HA PRO X 15 -0.315 0.837 -3.720 1.00 0.00 H new ATOM 0 HB2 PRO X 15 -0.423 -1.883 -4.128 1.00 0.00 H new ATOM 0 HB3 PRO X 15 0.683 -0.872 -5.035 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.227 -2.599 -2.637 1.00 0.00 H new ATOM 0 HG3 PRO X 15 2.208 -2.360 -4.069 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.759 -1.112 -1.704 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.162 -0.394 -3.251 1.00 0.00 H new ATOM 235 N LEU X 16 -0.759 -0.940 -1.020 1.00 0.00 N ATOM 236 CA LEU X 16 -1.825 -1.275 -0.019 1.00 0.00 C ATOM 237 C LEU X 16 -2.368 0.019 0.584 1.00 0.00 C ATOM 238 O LEU X 16 -3.567 0.205 0.663 1.00 0.00 O ATOM 239 CB LEU X 16 -1.162 -2.153 1.051 1.00 0.00 C ATOM 240 CG LEU X 16 -1.956 -3.453 1.230 1.00 0.00 C ATOM 241 CD1 LEU X 16 -1.155 -4.630 0.671 1.00 0.00 C ATOM 242 CD2 LEU X 16 -2.227 -3.685 2.719 1.00 0.00 C ATOM 0 H LEU X 16 0.186 -1.211 -0.748 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.663 -1.806 -0.471 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.136 -2.381 0.761 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.114 -1.614 1.997 1.00 0.00 H new ATOM 0 HG LEU X 16 -2.902 -3.373 0.694 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -1.723 -5.551 0.801 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -0.963 -4.468 -0.390 1.00 0.00 H new ATOM 0 HD13 LEU X 16 -0.207 -4.711 1.203 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -2.791 -4.609 2.847 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -1.280 -3.761 3.254 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -2.803 -2.850 3.118 1.00 0.00 H new ATOM 254 N LEU X 17 -1.498 0.914 0.980 1.00 0.00 N ATOM 255 CA LEU X 17 -1.961 2.218 1.553 1.00 0.00 C ATOM 256 C LEU X 17 -2.645 2.997 0.425 1.00 0.00 C ATOM 257 O LEU X 17 -3.640 3.662 0.640 1.00 0.00 O ATOM 258 CB LEU X 17 -0.715 2.944 2.080 1.00 0.00 C ATOM 259 CG LEU X 17 -1.077 3.755 3.333 1.00 0.00 C ATOM 260 CD1 LEU X 17 0.131 3.833 4.271 1.00 0.00 C ATOM 261 CD2 LEU X 17 -1.496 5.172 2.928 1.00 0.00 C ATOM 0 H LEU X 17 -0.486 0.799 0.932 1.00 0.00 H new ATOM 0 HA LEU X 17 -2.672 2.101 2.371 1.00 0.00 H new ATOM 0 HB2 LEU X 17 0.066 2.221 2.316 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -0.315 3.605 1.311 1.00 0.00 H new ATOM 0 HG LEU X 17 -1.903 3.263 3.847 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -0.133 4.410 5.157 1.00 0.00 H new ATOM 0 HD12 LEU X 17 0.427 2.827 4.568 1.00 0.00 H new ATOM 0 HD13 LEU X 17 0.960 4.318 3.756 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -1.752 5.744 3.819 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -0.672 5.660 2.407 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -2.362 5.121 2.268 1.00 0.00 H new ATOM 273 N LEU X 18 -2.123 2.882 -0.778 1.00 0.00 N ATOM 274 CA LEU X 18 -2.735 3.572 -1.959 1.00 0.00 C ATOM 275 C LEU X 18 -4.147 2.994 -2.138 1.00 0.00 C ATOM 276 O LEU X 18 -5.103 3.717 -2.348 1.00 0.00 O ATOM 277 CB LEU X 18 -1.853 3.210 -3.165 1.00 0.00 C ATOM 278 CG LEU X 18 -0.681 4.190 -3.312 1.00 0.00 C ATOM 279 CD1 LEU X 18 0.227 3.727 -4.454 1.00 0.00 C ATOM 280 CD2 LEU X 18 -1.196 5.596 -3.629 1.00 0.00 C ATOM 0 H LEU X 18 -1.290 2.333 -0.991 1.00 0.00 H new ATOM 0 HA LEU X 18 -2.799 4.654 -1.845 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.470 2.196 -3.047 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.454 3.220 -4.074 1.00 0.00 H new ATOM 0 HG LEU X 18 -0.126 4.214 -2.374 1.00 0.00 H new ATOM 0 HD11 LEU X 18 1.060 4.421 -4.561 1.00 0.00 H new ATOM 0 HD12 LEU X 18 0.611 2.731 -4.233 1.00 0.00 H new ATOM 0 HD13 LEU X 18 -0.343 3.698 -5.383 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.352 6.278 -3.730 1.00 0.00 H new ATOM 0 HD22 LEU X 18 -1.760 5.575 -4.562 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -1.844 5.937 -2.821 1.00 0.00 H new ATOM 292 N LEU X 19 -4.265 1.682 -2.031 1.00 0.00 N ATOM 293 CA LEU X 19 -5.592 1.002 -2.163 1.00 0.00 C ATOM 294 C LEU X 19 -6.480 1.415 -0.985 1.00 0.00 C ATOM 295 O LEU X 19 -7.654 1.670 -1.146 1.00 0.00 O ATOM 296 CB LEU X 19 -5.302 -0.507 -2.126 1.00 0.00 C ATOM 297 CG LEU X 19 -5.856 -1.175 -3.387 1.00 0.00 C ATOM 298 CD1 LEU X 19 -4.723 -1.373 -4.398 1.00 0.00 C ATOM 299 CD2 LEU X 19 -6.456 -2.538 -3.026 1.00 0.00 C ATOM 0 H LEU X 19 -3.483 1.051 -1.855 1.00 0.00 H new ATOM 0 HA LEU X 19 -6.110 1.271 -3.084 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -4.228 -0.678 -2.055 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.755 -0.952 -1.240 1.00 0.00 H new ATOM 0 HG LEU X 19 -6.629 -0.541 -3.821 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -5.116 -1.849 -5.297 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -4.294 -0.405 -4.658 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -3.951 -2.006 -3.960 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -6.850 -3.012 -3.925 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -5.683 -3.172 -2.590 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -7.262 -2.401 -2.305 1.00 0.00 H new ATOM 311 N LEU X 20 -5.900 1.488 0.190 1.00 0.00 N ATOM 312 CA LEU X 20 -6.655 1.893 1.419 1.00 0.00 C ATOM 313 C LEU X 20 -7.151 3.342 1.275 1.00 0.00 C ATOM 314 O LEU X 20 -8.247 3.662 1.695 1.00 0.00 O ATOM 315 CB LEU X 20 -5.650 1.776 2.576 1.00 0.00 C ATOM 316 CG LEU X 20 -5.945 0.521 3.402 1.00 0.00 C ATOM 317 CD1 LEU X 20 -4.667 0.052 4.104 1.00 0.00 C ATOM 318 CD2 LEU X 20 -7.012 0.838 4.455 1.00 0.00 C ATOM 0 H LEU X 20 -4.915 1.279 0.352 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.532 1.268 1.588 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -4.634 1.732 2.183 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -5.709 2.661 3.210 1.00 0.00 H new ATOM 0 HG LEU X 20 -6.306 -0.266 2.740 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -4.881 -0.841 4.691 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -3.906 -0.177 3.358 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -4.304 0.840 4.763 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -7.221 -0.056 5.042 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -6.650 1.628 5.113 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -7.925 1.168 3.960 1.00 0.00 H new ATOM 330 N LEU X 21 -6.356 4.210 0.681 1.00 0.00 N ATOM 331 CA LEU X 21 -6.769 5.641 0.492 1.00 0.00 C ATOM 332 C LEU X 21 -8.085 5.700 -0.297 1.00 0.00 C ATOM 333 O LEU X 21 -8.999 6.421 0.054 1.00 0.00 O ATOM 334 CB LEU X 21 -5.621 6.299 -0.286 1.00 0.00 C ATOM 335 CG LEU X 21 -5.813 7.821 -0.329 1.00 0.00 C ATOM 336 CD1 LEU X 21 -4.446 8.506 -0.358 1.00 0.00 C ATOM 337 CD2 LEU X 21 -6.598 8.205 -1.589 1.00 0.00 C ATOM 0 H LEU X 21 -5.431 3.983 0.317 1.00 0.00 H new ATOM 0 HA LEU X 21 -6.944 6.155 1.437 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -4.668 6.059 0.185 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -5.584 5.901 -1.300 1.00 0.00 H new ATOM 0 HG LEU X 21 -6.365 8.140 0.555 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -4.581 9.587 -0.389 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -3.885 8.236 0.536 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -3.896 8.184 -1.243 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -6.733 9.286 -1.618 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -6.047 7.885 -2.473 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -7.573 7.718 -1.573 1.00 0.00 H new ATOM 349 N ALA X 22 -8.169 4.929 -1.350 1.00 0.00 N ATOM 350 CA ALA X 22 -9.405 4.888 -2.188 1.00 0.00 C ATOM 351 C ALA X 22 -9.970 3.458 -2.154 1.00 0.00 C ATOM 352 O ALA X 22 -10.237 2.855 -3.179 1.00 0.00 O ATOM 353 CB ALA X 22 -8.953 5.290 -3.597 1.00 0.00 C ATOM 0 H ALA X 22 -7.420 4.315 -1.670 1.00 0.00 H new ATOM 0 HA ALA X 22 -10.192 5.556 -1.838 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -9.810 5.282 -4.270 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -8.522 6.291 -3.569 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -8.205 4.583 -3.955 1.00 0.00 H new