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 8.349 -4.220 2.184 1.00 0.00 N ATOM 125 CA ALA X 9 7.649 -3.317 3.154 1.00 0.00 C ATOM 126 C ALA X 9 7.559 -1.881 2.599 1.00 0.00 C ATOM 127 O ALA X 9 6.920 -1.031 3.189 1.00 0.00 O ATOM 128 CB ALA X 9 8.478 -3.358 4.441 1.00 0.00 C ATOM 0 HA ALA X 9 6.624 -3.643 3.334 1.00 0.00 H new ATOM 0 HB1 ALA X 9 8.017 -2.716 5.191 1.00 0.00 H new ATOM 0 HB2 ALA X 9 8.519 -4.381 4.815 1.00 0.00 H new ATOM 0 HB3 ALA X 9 9.489 -3.006 4.234 1.00 0.00 H new ATOM 134 N LEU X 10 8.184 -1.609 1.475 1.00 0.00 N ATOM 135 CA LEU X 10 8.137 -0.244 0.867 1.00 0.00 C ATOM 136 C LEU X 10 7.425 -0.334 -0.487 1.00 0.00 C ATOM 137 O LEU X 10 6.413 0.303 -0.706 1.00 0.00 O ATOM 138 CB LEU X 10 9.607 0.176 0.683 1.00 0.00 C ATOM 139 CG LEU X 10 9.777 1.692 0.877 1.00 0.00 C ATOM 140 CD1 LEU X 10 8.925 2.462 -0.138 1.00 0.00 C ATOM 141 CD2 LEU X 10 9.361 2.094 2.297 1.00 0.00 C ATOM 0 H LEU X 10 8.732 -2.288 0.948 1.00 0.00 H new ATOM 0 HA LEU X 10 7.599 0.477 1.482 1.00 0.00 H new ATOM 0 HB2 LEU X 10 10.233 -0.358 1.398 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.948 -0.107 -0.313 1.00 0.00 H new ATOM 0 HG LEU X 10 10.827 1.940 0.723 1.00 0.00 H new ATOM 0 HD11 LEU X 10 9.058 3.533 0.014 1.00 0.00 H new ATOM 0 HD12 LEU X 10 9.236 2.198 -1.149 1.00 0.00 H new ATOM 0 HD13 LEU X 10 7.875 2.204 -0.002 1.00 0.00 H new ATOM 0 HD21 LEU X 10 9.486 3.170 2.422 1.00 0.00 H new ATOM 0 HD22 LEU X 10 8.316 1.829 2.459 1.00 0.00 H new ATOM 0 HD23 LEU X 10 9.985 1.570 3.021 1.00 0.00 H new ATOM 153 N TYR X 11 7.953 -1.134 -1.383 1.00 0.00 N ATOM 154 CA TYR X 11 7.338 -1.308 -2.738 1.00 0.00 C ATOM 155 C TYR X 11 6.108 -2.222 -2.676 1.00 0.00 C ATOM 156 O TYR X 11 5.226 -2.120 -3.503 1.00 0.00 O ATOM 157 CB TYR X 11 8.432 -1.937 -3.609 1.00 0.00 C ATOM 158 CG TYR X 11 9.136 -0.859 -4.402 1.00 0.00 C ATOM 159 CD1 TYR X 11 10.249 -0.208 -3.859 1.00 0.00 C ATOM 160 CD2 TYR X 11 8.676 -0.511 -5.679 1.00 0.00 C ATOM 161 CE1 TYR X 11 10.903 0.790 -4.587 1.00 0.00 C ATOM 162 CE2 TYR X 11 9.330 0.487 -6.408 1.00 0.00 C ATOM 163 CZ TYR X 11 10.444 1.139 -5.863 1.00 0.00 C ATOM 164 OH TYR X 11 11.089 2.123 -6.582 1.00 0.00 O ATOM 0 H TYR X 11 8.799 -1.683 -1.230 1.00 0.00 H new ATOM 0 HA TYR X 11 6.993 -0.356 -3.141 1.00 0.00 H new ATOM 0 HB2 TYR X 11 9.149 -2.467 -2.982 1.00 0.00 H new ATOM 0 HB3 TYR X 11 7.994 -2.672 -4.285 1.00 0.00 H new ATOM 0 HD1 TYR X 11 10.604 -0.477 -2.875 1.00 0.00 H new ATOM 0 HD2 TYR X 11 7.817 -1.013 -6.100 1.00 0.00 H new ATOM 0 HE1 TYR X 11 11.762 1.292 -4.166 1.00 0.00 H new ATOM 0 HE2 TYR X 11 8.976 0.756 -7.392 1.00 0.00 H new ATOM 0 HH TYR X 11 10.644 2.241 -7.447 1.00 0.00 H new ATOM 174 N GLY X 12 6.048 -3.103 -1.707 1.00 0.00 N ATOM 175 CA GLY X 12 4.879 -4.027 -1.575 1.00 0.00 C ATOM 176 C GLY X 12 3.774 -3.346 -0.757 1.00 0.00 C ATOM 177 O GLY X 12 2.602 -3.573 -0.986 1.00 0.00 O ATOM 0 H GLY X 12 6.768 -3.222 -0.994 1.00 0.00 H new ATOM 0 HA2 GLY X 12 4.502 -4.296 -2.562 1.00 0.00 H new ATOM 0 HA3 GLY X 12 5.187 -4.953 -1.089 1.00 0.00 H new ATOM 181 N VAL X 13 4.142 -2.512 0.190 1.00 0.00 N ATOM 182 CA VAL X 13 3.124 -1.805 1.031 1.00 0.00 C ATOM 183 C VAL X 13 2.520 -0.613 0.269 1.00 0.00 C ATOM 184 O VAL X 13 1.396 -0.232 0.526 1.00 0.00 O ATOM 185 CB VAL X 13 3.883 -1.355 2.290 1.00 0.00 C ATOM 186 CG1 VAL X 13 3.025 -0.403 3.131 1.00 0.00 C ATOM 187 CG2 VAL X 13 4.235 -2.583 3.133 1.00 0.00 C ATOM 0 H VAL X 13 5.112 -2.290 0.417 1.00 0.00 H new ATOM 0 HA VAL X 13 2.282 -2.448 1.288 1.00 0.00 H new ATOM 0 HB VAL X 13 4.789 -0.833 1.981 1.00 0.00 H new ATOM 0 HG11 VAL X 13 3.582 -0.098 4.017 1.00 0.00 H new ATOM 0 HG12 VAL X 13 2.772 0.477 2.540 1.00 0.00 H new ATOM 0 HG13 VAL X 13 2.110 -0.911 3.435 1.00 0.00 H new ATOM 0 HG21 VAL X 13 4.773 -2.268 4.027 1.00 0.00 H new ATOM 0 HG22 VAL X 13 3.320 -3.099 3.423 1.00 0.00 H new ATOM 0 HG23 VAL X 13 4.863 -3.257 2.550 1.00 0.00 H new ATOM 197 N TRP X 14 3.250 -0.035 -0.656 1.00 0.00 N ATOM 198 CA TRP X 14 2.724 1.134 -1.440 1.00 0.00 C ATOM 199 C TRP X 14 1.376 0.812 -2.118 1.00 0.00 C ATOM 200 O TRP X 14 0.431 1.547 -1.916 1.00 0.00 O ATOM 201 CB TRP X 14 3.796 1.473 -2.486 1.00 0.00 C ATOM 202 CG TRP X 14 3.415 2.711 -3.244 1.00 0.00 C ATOM 203 CD1 TRP X 14 3.564 2.867 -4.579 1.00 0.00 C ATOM 204 CD2 TRP X 14 2.831 3.958 -2.751 1.00 0.00 C ATOM 205 NE1 TRP X 14 3.111 4.121 -4.938 1.00 0.00 N ATOM 206 CE2 TRP X 14 2.650 4.833 -3.850 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.443 4.413 -1.477 1.00 0.00 C ATOM 208 CZ2 TRP X 14 2.106 6.109 -3.690 1.00 0.00 C ATOM 209 CZ3 TRP X 14 1.897 5.695 -1.313 1.00 0.00 C ATOM 210 CH2 TRP X 14 1.728 6.541 -2.416 1.00 0.00 C ATOM 0 H TRP X 14 4.196 -0.324 -0.905 1.00 0.00 H new ATOM 0 HA TRP X 14 2.532 1.979 -0.779 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.758 1.621 -1.995 1.00 0.00 H new ATOM 0 HB3 TRP X 14 3.916 0.638 -3.177 1.00 0.00 H new ATOM 0 HD1 TRP X 14 3.971 2.130 -5.255 1.00 0.00 H new ATOM 0 HE1 TRP X 14 3.117 4.478 -5.893 1.00 0.00 H new ATOM 0 HE3 TRP X 14 2.567 3.770 -0.618 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 1.978 6.757 -4.544 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 1.605 6.032 -0.329 1.00 0.00 H new ATOM 0 HH2 TRP X 14 1.306 7.526 -2.282 1.00 0.00 H new ATOM 221 N PRO X 15 1.312 -0.258 -2.891 1.00 0.00 N ATOM 222 CA PRO X 15 0.039 -0.627 -3.579 1.00 0.00 C ATOM 223 C PRO X 15 -1.029 -1.038 -2.556 1.00 0.00 C ATOM 224 O PRO X 15 -2.201 -0.773 -2.756 1.00 0.00 O ATOM 225 CB PRO X 15 0.444 -1.772 -4.510 1.00 0.00 C ATOM 226 CG PRO X 15 1.665 -2.355 -3.885 1.00 0.00 C ATOM 227 CD PRO X 15 2.381 -1.221 -3.201 1.00 0.00 C ATOM 0 HA PRO X 15 -0.412 0.196 -4.134 1.00 0.00 H new ATOM 0 HB2 PRO X 15 -0.350 -2.514 -4.594 1.00 0.00 H new ATOM 0 HB3 PRO X 15 0.649 -1.409 -5.517 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.400 -3.134 -3.170 1.00 0.00 H new ATOM 0 HG3 PRO X 15 2.303 -2.818 -4.638 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.889 -1.557 -2.297 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.140 -0.780 -3.848 1.00 0.00 H new ATOM 235 N LEU X 16 -0.644 -1.662 -1.462 1.00 0.00 N ATOM 236 CA LEU X 16 -1.653 -2.060 -0.428 1.00 0.00 C ATOM 237 C LEU X 16 -2.175 -0.785 0.233 1.00 0.00 C ATOM 238 O LEU X 16 -3.366 -0.613 0.407 1.00 0.00 O ATOM 239 CB LEU X 16 -0.920 -2.957 0.584 1.00 0.00 C ATOM 240 CG LEU X 16 -1.141 -4.445 0.268 1.00 0.00 C ATOM 241 CD1 LEU X 16 -2.636 -4.781 0.296 1.00 0.00 C ATOM 242 CD2 LEU X 16 -0.566 -4.781 -1.112 1.00 0.00 C ATOM 0 H LEU X 16 0.321 -1.911 -1.244 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.500 -2.602 -0.848 1.00 0.00 H new ATOM 0 HB2 LEU X 16 0.147 -2.733 0.567 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.275 -2.739 1.591 1.00 0.00 H new ATOM 0 HG LEU X 16 -0.630 -5.038 1.026 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -2.776 -5.838 0.070 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -3.039 -4.565 1.285 1.00 0.00 H new ATOM 0 HD13 LEU X 16 -3.158 -4.179 -0.448 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -0.728 -5.837 -1.326 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -1.064 -4.177 -1.870 1.00 0.00 H new ATOM 0 HD23 LEU X 16 0.503 -4.568 -1.122 1.00 0.00 H new ATOM 254 N LEU X 17 -1.278 0.109 0.569 1.00 0.00 N ATOM 255 CA LEU X 17 -1.681 1.406 1.193 1.00 0.00 C ATOM 256 C LEU X 17 -2.456 2.201 0.141 1.00 0.00 C ATOM 257 O LEU X 17 -3.431 2.851 0.452 1.00 0.00 O ATOM 258 CB LEU X 17 -0.381 2.116 1.588 1.00 0.00 C ATOM 259 CG LEU X 17 -0.693 3.445 2.289 1.00 0.00 C ATOM 260 CD1 LEU X 17 0.343 3.704 3.384 1.00 0.00 C ATOM 261 CD2 LEU X 17 -0.645 4.589 1.270 1.00 0.00 C ATOM 0 H LEU X 17 -0.273 -0.007 0.436 1.00 0.00 H new ATOM 0 HA LEU X 17 -2.314 1.287 2.072 1.00 0.00 H new ATOM 0 HB2 LEU X 17 0.204 1.477 2.249 1.00 0.00 H new ATOM 0 HB3 LEU X 17 0.226 2.298 0.701 1.00 0.00 H new ATOM 0 HG LEU X 17 -1.688 3.391 2.731 1.00 0.00 H new ATOM 0 HD11 LEU X 17 0.119 4.648 3.880 1.00 0.00 H new ATOM 0 HD12 LEU X 17 0.312 2.894 4.113 1.00 0.00 H new ATOM 0 HD13 LEU X 17 1.337 3.754 2.940 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -0.867 5.532 1.770 1.00 0.00 H new ATOM 0 HD22 LEU X 17 0.349 4.639 0.826 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -1.383 4.411 0.488 1.00 0.00 H new ATOM 273 N LEU X 18 -2.029 2.126 -1.098 1.00 0.00 N ATOM 274 CA LEU X 18 -2.730 2.843 -2.208 1.00 0.00 C ATOM 275 C LEU X 18 -4.177 2.332 -2.254 1.00 0.00 C ATOM 276 O LEU X 18 -5.109 3.106 -2.365 1.00 0.00 O ATOM 277 CB LEU X 18 -1.980 2.468 -3.496 1.00 0.00 C ATOM 278 CG LEU X 18 -0.866 3.480 -3.787 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.016 2.978 -4.955 1.00 0.00 C ATOM 280 CD2 LEU X 18 -1.471 4.838 -4.156 1.00 0.00 C ATOM 0 H LEU X 18 -1.212 1.590 -1.390 1.00 0.00 H new ATOM 0 HA LEU X 18 -2.744 3.925 -2.079 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.555 1.469 -3.398 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.677 2.436 -4.333 1.00 0.00 H new ATOM 0 HG LEU X 18 -0.248 3.591 -2.896 1.00 0.00 H new ATOM 0 HD11 LEU X 18 0.777 3.697 -5.163 1.00 0.00 H new ATOM 0 HD12 LEU X 18 0.425 2.015 -4.696 1.00 0.00 H new ATOM 0 HD13 LEU X 18 -0.643 2.864 -5.839 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.671 5.549 -4.361 1.00 0.00 H new ATOM 0 HD22 LEU X 18 -2.095 4.729 -5.043 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -2.078 5.203 -3.327 1.00 0.00 H new ATOM 292 N LEU X 19 -4.355 1.027 -2.146 1.00 0.00 N ATOM 293 CA LEU X 19 -5.731 0.440 -2.156 1.00 0.00 C ATOM 294 C LEU X 19 -6.448 0.867 -0.874 1.00 0.00 C ATOM 295 O LEU X 19 -7.591 1.273 -0.894 1.00 0.00 O ATOM 296 CB LEU X 19 -5.540 -1.082 -2.183 1.00 0.00 C ATOM 297 CG LEU X 19 -6.742 -1.748 -2.865 1.00 0.00 C ATOM 298 CD1 LEU X 19 -6.334 -3.123 -3.398 1.00 0.00 C ATOM 299 CD2 LEU X 19 -7.879 -1.917 -1.852 1.00 0.00 C ATOM 0 H LEU X 19 -3.600 0.348 -2.051 1.00 0.00 H new ATOM 0 HA LEU X 19 -6.324 0.770 -3.009 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -4.623 -1.333 -2.717 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.431 -1.462 -1.167 1.00 0.00 H new ATOM 0 HG LEU X 19 -7.078 -1.121 -3.691 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -7.190 -3.594 -3.882 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -5.526 -3.008 -4.121 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -5.995 -3.748 -2.572 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -8.732 -2.390 -2.338 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -7.540 -2.541 -1.025 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -8.175 -0.940 -1.471 1.00 0.00 H new ATOM 311 N LEU X 20 -5.750 0.776 0.230 1.00 0.00 N ATOM 312 CA LEU X 20 -6.324 1.171 1.560 1.00 0.00 C ATOM 313 C LEU X 20 -6.702 2.663 1.561 1.00 0.00 C ATOM 314 O LEU X 20 -7.707 3.046 2.127 1.00 0.00 O ATOM 315 CB LEU X 20 -5.210 0.903 2.582 1.00 0.00 C ATOM 316 CG LEU X 20 -5.448 -0.441 3.278 1.00 0.00 C ATOM 317 CD1 LEU X 20 -4.173 -0.874 4.008 1.00 0.00 C ATOM 318 CD2 LEU X 20 -6.588 -0.301 4.293 1.00 0.00 C ATOM 0 H LEU X 20 -4.788 0.439 0.270 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.231 0.612 1.791 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -4.241 0.896 2.083 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -5.183 1.704 3.320 1.00 0.00 H new ATOM 0 HG LEU X 20 -5.714 -1.189 2.531 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -4.344 -1.830 4.503 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -3.360 -0.977 3.290 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -3.907 -0.123 4.752 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -6.755 -1.258 4.787 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -6.322 0.450 5.037 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -7.498 0.005 3.778 1.00 0.00 H new ATOM 330 N LEU X 21 -5.902 3.496 0.927 1.00 0.00 N ATOM 331 CA LEU X 21 -6.192 4.967 0.870 1.00 0.00 C ATOM 332 C LEU X 21 -7.551 5.196 0.199 1.00 0.00 C ATOM 333 O LEU X 21 -8.405 5.882 0.728 1.00 0.00 O ATOM 334 CB LEU X 21 -5.042 5.577 0.046 1.00 0.00 C ATOM 335 CG LEU X 21 -4.925 7.098 0.255 1.00 0.00 C ATOM 336 CD1 LEU X 21 -6.076 7.823 -0.448 1.00 0.00 C ATOM 337 CD2 LEU X 21 -4.945 7.437 1.751 1.00 0.00 C ATOM 0 H LEU X 21 -5.051 3.213 0.442 1.00 0.00 H new ATOM 0 HA LEU X 21 -6.248 5.426 1.857 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -4.103 5.100 0.326 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -5.203 5.368 -1.012 1.00 0.00 H new ATOM 0 HG LEU X 21 -3.979 7.428 -0.173 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -5.979 8.897 -0.291 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -6.043 7.608 -1.516 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -7.026 7.481 -0.038 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -4.861 8.516 1.881 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -5.880 7.090 2.190 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -4.107 6.946 2.247 1.00 0.00 H new ATOM 349 N ALA X 22 -7.745 4.609 -0.951 1.00 0.00 N ATOM 350 CA ALA X 22 -9.040 4.752 -1.686 1.00 0.00 C ATOM 351 C ALA X 22 -9.771 3.399 -1.666 1.00 0.00 C ATOM 352 O ALA X 22 -10.218 2.904 -2.686 1.00 0.00 O ATOM 353 CB ALA X 22 -8.651 5.170 -3.109 1.00 0.00 C ATOM 0 H ALA X 22 -7.052 4.027 -1.421 1.00 0.00 H new ATOM 0 HA ALA X 22 -9.713 5.486 -1.243 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -9.551 5.295 -3.711 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -8.104 6.112 -3.075 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -8.021 4.401 -3.555 1.00 0.00 H new