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 8.613 -5.139 2.000 1.00 0.00 N ATOM 125 CA ALA X 9 7.565 -4.428 2.802 1.00 0.00 C ATOM 126 C ALA X 9 7.193 -3.124 2.088 1.00 0.00 C ATOM 127 O ALA X 9 6.039 -2.749 2.033 1.00 0.00 O ATOM 128 CB ALA X 9 8.191 -4.146 4.172 1.00 0.00 C ATOM 0 HA ALA X 9 6.655 -5.018 2.914 1.00 0.00 H new ATOM 0 HB1 ALA X 9 7.469 -3.627 4.802 1.00 0.00 H new ATOM 0 HB2 ALA X 9 8.473 -5.087 4.644 1.00 0.00 H new ATOM 0 HB3 ALA X 9 9.077 -3.523 4.046 1.00 0.00 H new ATOM 134 N LEU X 10 8.175 -2.452 1.534 1.00 0.00 N ATOM 135 CA LEU X 10 7.932 -1.170 0.791 1.00 0.00 C ATOM 136 C LEU X 10 7.009 -1.441 -0.404 1.00 0.00 C ATOM 137 O LEU X 10 6.096 -0.685 -0.683 1.00 0.00 O ATOM 138 CB LEU X 10 9.314 -0.716 0.288 1.00 0.00 C ATOM 139 CG LEU X 10 9.516 0.789 0.516 1.00 0.00 C ATOM 140 CD1 LEU X 10 8.412 1.586 -0.188 1.00 0.00 C ATOM 141 CD2 LEU X 10 9.489 1.096 2.017 1.00 0.00 C ATOM 0 H LEU X 10 9.152 -2.742 1.565 1.00 0.00 H new ATOM 0 HA LEU X 10 7.461 -0.414 1.419 1.00 0.00 H new ATOM 0 HB2 LEU X 10 10.094 -1.274 0.806 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.411 -0.943 -0.774 1.00 0.00 H new ATOM 0 HG LEU X 10 10.482 1.078 0.103 1.00 0.00 H new ATOM 0 HD11 LEU X 10 8.568 2.651 -0.018 1.00 0.00 H new ATOM 0 HD12 LEU X 10 8.441 1.381 -1.258 1.00 0.00 H new ATOM 0 HD13 LEU X 10 7.441 1.293 0.211 1.00 0.00 H new ATOM 0 HD21 LEU X 10 9.633 2.165 2.172 1.00 0.00 H new ATOM 0 HD22 LEU X 10 8.527 0.795 2.433 1.00 0.00 H new ATOM 0 HD23 LEU X 10 10.288 0.546 2.515 1.00 0.00 H new ATOM 153 N TYR X 11 7.251 -2.527 -1.100 1.00 0.00 N ATOM 154 CA TYR X 11 6.409 -2.891 -2.284 1.00 0.00 C ATOM 155 C TYR X 11 5.004 -3.316 -1.834 1.00 0.00 C ATOM 156 O TYR X 11 4.048 -3.184 -2.576 1.00 0.00 O ATOM 157 CB TYR X 11 7.149 -4.044 -2.976 1.00 0.00 C ATOM 158 CG TYR X 11 8.276 -3.496 -3.825 1.00 0.00 C ATOM 159 CD1 TYR X 11 9.406 -2.927 -3.219 1.00 0.00 C ATOM 160 CD2 TYR X 11 8.192 -3.556 -5.221 1.00 0.00 C ATOM 161 CE1 TYR X 11 10.446 -2.424 -4.005 1.00 0.00 C ATOM 162 CE2 TYR X 11 9.235 -3.051 -6.006 1.00 0.00 C ATOM 163 CZ TYR X 11 10.361 -2.485 -5.398 1.00 0.00 C ATOM 164 OH TYR X 11 11.391 -1.990 -6.170 1.00 0.00 O ATOM 0 H TYR X 11 8.004 -3.183 -0.895 1.00 0.00 H new ATOM 0 HA TYR X 11 6.271 -2.049 -2.963 1.00 0.00 H new ATOM 0 HB2 TYR X 11 7.546 -4.733 -2.230 1.00 0.00 H new ATOM 0 HB3 TYR X 11 6.456 -4.611 -3.598 1.00 0.00 H new ATOM 0 HD1 TYR X 11 9.472 -2.878 -2.142 1.00 0.00 H new ATOM 0 HD2 TYR X 11 7.323 -3.992 -5.692 1.00 0.00 H new ATOM 0 HE1 TYR X 11 11.316 -1.988 -3.536 1.00 0.00 H new ATOM 0 HE2 TYR X 11 9.171 -3.098 -7.083 1.00 0.00 H new ATOM 0 HH TYR X 11 11.176 -2.110 -7.119 1.00 0.00 H new ATOM 174 N GLY X 12 4.880 -3.816 -0.628 1.00 0.00 N ATOM 175 CA GLY X 12 3.551 -4.250 -0.101 1.00 0.00 C ATOM 176 C GLY X 12 2.907 -3.151 0.763 1.00 0.00 C ATOM 177 O GLY X 12 1.801 -3.329 1.236 1.00 0.00 O ATOM 0 H GLY X 12 5.656 -3.943 0.022 1.00 0.00 H new ATOM 0 HA2 GLY X 12 2.890 -4.496 -0.932 1.00 0.00 H new ATOM 0 HA3 GLY X 12 3.671 -5.158 0.491 1.00 0.00 H new ATOM 181 N VAL X 13 3.565 -2.028 0.981 1.00 0.00 N ATOM 182 CA VAL X 13 2.961 -0.941 1.819 1.00 0.00 C ATOM 183 C VAL X 13 2.561 0.279 0.972 1.00 0.00 C ATOM 184 O VAL X 13 1.666 1.014 1.345 1.00 0.00 O ATOM 185 CB VAL X 13 4.018 -0.589 2.886 1.00 0.00 C ATOM 186 CG1 VAL X 13 5.135 0.293 2.311 1.00 0.00 C ATOM 187 CG2 VAL X 13 3.346 0.157 4.041 1.00 0.00 C ATOM 0 H VAL X 13 4.494 -1.821 0.613 1.00 0.00 H new ATOM 0 HA VAL X 13 2.034 -1.273 2.287 1.00 0.00 H new ATOM 0 HB VAL X 13 4.462 -1.522 3.234 1.00 0.00 H new ATOM 0 HG11 VAL X 13 5.859 0.519 3.093 1.00 0.00 H new ATOM 0 HG12 VAL X 13 5.633 -0.234 1.497 1.00 0.00 H new ATOM 0 HG13 VAL X 13 4.707 1.222 1.933 1.00 0.00 H new ATOM 0 HG21 VAL X 13 4.092 0.406 4.796 1.00 0.00 H new ATOM 0 HG22 VAL X 13 2.889 1.073 3.666 1.00 0.00 H new ATOM 0 HG23 VAL X 13 2.578 -0.476 4.485 1.00 0.00 H new ATOM 197 N TRP X 14 3.207 0.500 -0.149 1.00 0.00 N ATOM 198 CA TRP X 14 2.858 1.677 -1.012 1.00 0.00 C ATOM 199 C TRP X 14 1.467 1.514 -1.658 1.00 0.00 C ATOM 200 O TRP X 14 0.634 2.390 -1.503 1.00 0.00 O ATOM 201 CB TRP X 14 3.964 1.774 -2.076 1.00 0.00 C ATOM 202 CG TRP X 14 3.773 2.993 -2.931 1.00 0.00 C ATOM 203 CD1 TRP X 14 4.065 3.053 -4.252 1.00 0.00 C ATOM 204 CD2 TRP X 14 3.263 4.317 -2.569 1.00 0.00 C ATOM 205 NE1 TRP X 14 3.770 4.317 -4.723 1.00 0.00 N ATOM 206 CE2 TRP X 14 3.273 5.133 -3.727 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.798 4.885 -1.368 1.00 0.00 C ATOM 208 CZ2 TRP X 14 2.837 6.460 -3.694 1.00 0.00 C ATOM 209 CZ3 TRP X 14 2.361 6.217 -1.331 1.00 0.00 C ATOM 210 CH2 TRP X 14 2.380 7.004 -2.490 1.00 0.00 C ATOM 0 H TRP X 14 3.963 -0.085 -0.505 1.00 0.00 H new ATOM 0 HA TRP X 14 2.803 2.591 -0.420 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.939 1.813 -1.591 1.00 0.00 H new ATOM 0 HB3 TRP X 14 3.954 0.881 -2.700 1.00 0.00 H new ATOM 0 HD1 TRP X 14 4.465 2.242 -4.843 1.00 0.00 H new ATOM 0 HE1 TRP X 14 3.903 4.612 -5.690 1.00 0.00 H new ATOM 0 HE3 TRP X 14 2.778 4.290 -0.467 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 2.853 7.061 -4.591 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 2.007 6.639 -0.402 1.00 0.00 H new ATOM 0 HH2 TRP X 14 2.042 8.029 -2.453 1.00 0.00 H new ATOM 221 N PRO X 15 1.240 0.416 -2.358 1.00 0.00 N ATOM 222 CA PRO X 15 -0.083 0.196 -3.012 1.00 0.00 C ATOM 223 C PRO X 15 -1.169 -0.080 -1.963 1.00 0.00 C ATOM 224 O PRO X 15 -2.315 0.256 -2.177 1.00 0.00 O ATOM 225 CB PRO X 15 0.152 -1.008 -3.923 1.00 0.00 C ATOM 226 CG PRO X 15 1.300 -1.737 -3.308 1.00 0.00 C ATOM 227 CD PRO X 15 2.154 -0.712 -2.612 1.00 0.00 C ATOM 0 HA PRO X 15 -0.435 1.065 -3.568 1.00 0.00 H new ATOM 0 HB2 PRO X 15 -0.734 -1.641 -3.978 1.00 0.00 H new ATOM 0 HB3 PRO X 15 0.383 -0.694 -4.941 1.00 0.00 H new ATOM 0 HG2 PRO X 15 0.946 -2.487 -2.601 1.00 0.00 H new ATOM 0 HG3 PRO X 15 1.875 -2.264 -4.070 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.568 -1.105 -1.683 1.00 0.00 H new ATOM 0 HD3 PRO X 15 2.996 -0.409 -3.234 1.00 0.00 H new ATOM 235 N LEU X 16 -0.821 -0.672 -0.838 1.00 0.00 N ATOM 236 CA LEU X 16 -1.842 -0.951 0.223 1.00 0.00 C ATOM 237 C LEU X 16 -2.370 0.369 0.786 1.00 0.00 C ATOM 238 O LEU X 16 -3.558 0.524 0.970 1.00 0.00 O ATOM 239 CB LEU X 16 -1.133 -1.781 1.304 1.00 0.00 C ATOM 240 CG LEU X 16 -1.429 -3.279 1.128 1.00 0.00 C ATOM 241 CD1 LEU X 16 -2.931 -3.544 1.278 1.00 0.00 C ATOM 242 CD2 LEU X 16 -0.964 -3.753 -0.255 1.00 0.00 C ATOM 0 H LEU X 16 0.127 -0.973 -0.612 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.699 -1.498 -0.168 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.058 -1.610 1.252 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.460 -1.455 2.291 1.00 0.00 H new ATOM 0 HG LEU X 16 -0.888 -3.829 1.898 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -3.127 -4.609 1.151 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -3.259 -3.230 2.269 1.00 0.00 H new ATOM 0 HD13 LEU X 16 -3.477 -2.982 0.521 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -1.179 -4.816 -0.367 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -1.490 -3.193 -1.028 1.00 0.00 H new ATOM 0 HD23 LEU X 16 0.109 -3.588 -0.354 1.00 0.00 H new ATOM 254 N LEU X 17 -1.499 1.316 1.036 1.00 0.00 N ATOM 255 CA LEU X 17 -1.949 2.647 1.566 1.00 0.00 C ATOM 256 C LEU X 17 -2.822 3.306 0.495 1.00 0.00 C ATOM 257 O LEU X 17 -3.847 3.888 0.790 1.00 0.00 O ATOM 258 CB LEU X 17 -0.677 3.462 1.835 1.00 0.00 C ATOM 259 CG LEU X 17 -0.901 4.405 3.023 1.00 0.00 C ATOM 260 CD1 LEU X 17 0.435 4.685 3.714 1.00 0.00 C ATOM 261 CD2 LEU X 17 -1.500 5.726 2.529 1.00 0.00 C ATOM 0 H LEU X 17 -0.493 1.227 0.896 1.00 0.00 H new ATOM 0 HA LEU X 17 -2.533 2.568 2.483 1.00 0.00 H new ATOM 0 HB2 LEU X 17 0.157 2.792 2.044 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -0.409 4.037 0.949 1.00 0.00 H new ATOM 0 HG LEU X 17 -1.587 3.935 3.728 1.00 0.00 H new ATOM 0 HD11 LEU X 17 0.274 5.355 4.558 1.00 0.00 H new ATOM 0 HD12 LEU X 17 0.863 3.748 4.071 1.00 0.00 H new ATOM 0 HD13 LEU X 17 1.120 5.151 3.006 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -1.658 6.393 3.376 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -0.816 6.194 1.821 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -2.453 5.532 2.038 1.00 0.00 H new ATOM 273 N LEU X 18 -2.420 3.182 -0.746 1.00 0.00 N ATOM 274 CA LEU X 18 -3.211 3.756 -1.881 1.00 0.00 C ATOM 275 C LEU X 18 -4.563 3.025 -1.916 1.00 0.00 C ATOM 276 O LEU X 18 -5.602 3.630 -2.102 1.00 0.00 O ATOM 277 CB LEU X 18 -2.379 3.465 -3.141 1.00 0.00 C ATOM 278 CG LEU X 18 -1.800 4.767 -3.704 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.721 5.309 -2.762 1.00 0.00 C ATOM 280 CD2 LEU X 18 -1.176 4.493 -5.075 1.00 0.00 C ATOM 0 H LEU X 18 -1.565 2.701 -1.025 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.405 4.825 -1.795 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.572 2.773 -2.901 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -3.001 2.980 -3.893 1.00 0.00 H new ATOM 0 HG LEU X 18 -2.599 5.502 -3.799 1.00 0.00 H new ATOM 0 HD11 LEU X 18 -0.314 6.235 -3.169 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -1.158 5.504 -1.783 1.00 0.00 H new ATOM 0 HD13 LEU X 18 0.078 4.574 -2.663 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.763 5.418 -5.478 1.00 0.00 H new ATOM 0 HD22 LEU X 18 -0.380 3.755 -4.972 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -1.940 4.111 -5.752 1.00 0.00 H new ATOM 292 N LEU X 19 -4.536 1.723 -1.709 1.00 0.00 N ATOM 293 CA LEU X 19 -5.788 0.904 -1.693 1.00 0.00 C ATOM 294 C LEU X 19 -6.623 1.289 -0.466 1.00 0.00 C ATOM 295 O LEU X 19 -7.834 1.258 -0.499 1.00 0.00 O ATOM 296 CB LEU X 19 -5.328 -0.562 -1.606 1.00 0.00 C ATOM 297 CG LEU X 19 -5.655 -1.319 -2.901 1.00 0.00 C ATOM 298 CD1 LEU X 19 -7.170 -1.363 -3.122 1.00 0.00 C ATOM 299 CD2 LEU X 19 -4.984 -0.630 -4.095 1.00 0.00 C ATOM 0 H LEU X 19 -3.682 1.190 -1.548 1.00 0.00 H new ATOM 0 HA LEU X 19 -6.405 1.065 -2.577 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -4.255 -0.600 -1.420 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.815 -1.050 -0.762 1.00 0.00 H new ATOM 0 HG LEU X 19 -5.278 -2.338 -2.812 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -7.388 -1.903 -4.044 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -7.645 -1.871 -2.283 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -7.556 -0.347 -3.197 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -5.221 -1.174 -5.009 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -5.349 0.394 -4.177 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -3.904 -0.620 -3.949 1.00 0.00 H new ATOM 311 N LEU X 20 -5.966 1.659 0.605 1.00 0.00 N ATOM 312 CA LEU X 20 -6.667 2.073 1.862 1.00 0.00 C ATOM 313 C LEU X 20 -7.226 3.491 1.675 1.00 0.00 C ATOM 314 O LEU X 20 -8.336 3.776 2.080 1.00 0.00 O ATOM 315 CB LEU X 20 -5.592 2.039 2.965 1.00 0.00 C ATOM 316 CG LEU X 20 -5.854 0.900 3.961 1.00 0.00 C ATOM 317 CD1 LEU X 20 -7.204 1.100 4.657 1.00 0.00 C ATOM 318 CD2 LEU X 20 -5.851 -0.450 3.232 1.00 0.00 C ATOM 0 H LEU X 20 -4.948 1.692 0.663 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.503 1.422 2.118 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -4.608 1.912 2.514 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -5.579 2.992 3.494 1.00 0.00 H new ATOM 0 HG LEU X 20 -5.062 0.909 4.709 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -7.375 0.285 5.360 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -7.199 2.048 5.195 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -8.000 1.110 3.912 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -6.038 -1.250 3.948 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -6.631 -0.454 2.471 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -4.882 -0.606 2.758 1.00 0.00 H new ATOM 330 N LEU X 21 -6.464 4.373 1.053 1.00 0.00 N ATOM 331 CA LEU X 21 -6.937 5.776 0.815 1.00 0.00 C ATOM 332 C LEU X 21 -8.176 5.735 -0.085 1.00 0.00 C ATOM 333 O LEU X 21 -9.179 6.365 0.190 1.00 0.00 O ATOM 334 CB LEU X 21 -5.774 6.500 0.118 1.00 0.00 C ATOM 335 CG LEU X 21 -6.036 8.012 0.098 1.00 0.00 C ATOM 336 CD1 LEU X 21 -4.748 8.766 0.438 1.00 0.00 C ATOM 337 CD2 LEU X 21 -6.514 8.433 -1.296 1.00 0.00 C ATOM 0 H LEU X 21 -5.528 4.174 0.699 1.00 0.00 H new ATOM 0 HA LEU X 21 -7.212 6.289 1.736 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -4.840 6.291 0.639 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -5.661 6.128 -0.900 1.00 0.00 H new ATOM 0 HG LEU X 21 -6.802 8.250 0.836 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -4.940 9.839 0.422 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -4.406 8.473 1.431 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -3.980 8.524 -0.297 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -6.700 9.507 -1.308 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -5.748 8.189 -2.032 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -7.435 7.903 -1.540 1.00 0.00 H new ATOM 349 N ALA X 22 -8.097 4.974 -1.145 1.00 0.00 N ATOM 350 CA ALA X 22 -9.242 4.833 -2.092 1.00 0.00 C ATOM 351 C ALA X 22 -9.815 3.414 -1.933 1.00 0.00 C ATOM 352 O ALA X 22 -9.973 2.682 -2.894 1.00 0.00 O ATOM 353 CB ALA X 22 -8.635 5.049 -3.483 1.00 0.00 C ATOM 0 H ALA X 22 -7.270 4.434 -1.399 1.00 0.00 H new ATOM 0 HA ALA X 22 -10.054 5.539 -1.918 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -9.416 4.961 -4.238 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -8.190 6.043 -3.535 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -7.867 4.297 -3.666 1.00 0.00 H new