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 9.822 -5.271 0.533 1.00 0.00 N ATOM 125 CA ALA X 9 8.518 -5.706 1.134 1.00 0.00 C ATOM 126 C ALA X 9 7.744 -4.475 1.619 1.00 0.00 C ATOM 127 O ALA X 9 6.546 -4.371 1.437 1.00 0.00 O ATOM 128 CB ALA X 9 8.881 -6.624 2.307 1.00 0.00 C ATOM 0 HA ALA X 9 7.884 -6.227 0.416 1.00 0.00 H new ATOM 0 HB1 ALA X 9 7.969 -6.976 2.789 1.00 0.00 H new ATOM 0 HB2 ALA X 9 9.450 -7.478 1.938 1.00 0.00 H new ATOM 0 HB3 ALA X 9 9.483 -6.072 3.029 1.00 0.00 H new ATOM 134 N LEU X 10 8.447 -3.546 2.222 1.00 0.00 N ATOM 135 CA LEU X 10 7.819 -2.283 2.735 1.00 0.00 C ATOM 136 C LEU X 10 7.140 -1.536 1.578 1.00 0.00 C ATOM 137 O LEU X 10 6.010 -1.099 1.689 1.00 0.00 O ATOM 138 CB LEU X 10 8.982 -1.447 3.283 1.00 0.00 C ATOM 139 CG LEU X 10 8.523 -0.631 4.495 1.00 0.00 C ATOM 140 CD1 LEU X 10 9.744 -0.171 5.293 1.00 0.00 C ATOM 141 CD2 LEU X 10 7.735 0.597 4.025 1.00 0.00 C ATOM 0 H LEU X 10 9.452 -3.611 2.384 1.00 0.00 H new ATOM 0 HA LEU X 10 7.063 -2.479 3.495 1.00 0.00 H new ATOM 0 HB2 LEU X 10 9.807 -2.101 3.567 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.357 -0.780 2.507 1.00 0.00 H new ATOM 0 HG LEU X 10 7.885 -1.252 5.124 1.00 0.00 H new ATOM 0 HD11 LEU X 10 9.417 0.410 6.156 1.00 0.00 H new ATOM 0 HD12 LEU X 10 10.305 -1.041 5.633 1.00 0.00 H new ATOM 0 HD13 LEU X 10 10.381 0.447 4.660 1.00 0.00 H new ATOM 0 HD21 LEU X 10 7.411 1.174 4.891 1.00 0.00 H new ATOM 0 HD22 LEU X 10 8.371 1.217 3.393 1.00 0.00 H new ATOM 0 HD23 LEU X 10 6.863 0.274 3.457 1.00 0.00 H new ATOM 153 N TYR X 11 7.838 -1.399 0.474 1.00 0.00 N ATOM 154 CA TYR X 11 7.268 -0.688 -0.717 1.00 0.00 C ATOM 155 C TYR X 11 6.155 -1.499 -1.409 1.00 0.00 C ATOM 156 O TYR X 11 5.518 -1.003 -2.319 1.00 0.00 O ATOM 157 CB TYR X 11 8.453 -0.459 -1.663 1.00 0.00 C ATOM 158 CG TYR X 11 9.050 0.905 -1.398 1.00 0.00 C ATOM 159 CD1 TYR X 11 9.808 1.128 -0.241 1.00 0.00 C ATOM 160 CD2 TYR X 11 8.841 1.948 -2.309 1.00 0.00 C ATOM 161 CE1 TYR X 11 10.357 2.392 0.003 1.00 0.00 C ATOM 162 CE2 TYR X 11 9.391 3.211 -2.064 1.00 0.00 C ATOM 163 CZ TYR X 11 10.148 3.434 -0.908 1.00 0.00 C ATOM 164 OH TYR X 11 10.688 4.681 -0.668 1.00 0.00 O ATOM 0 H TYR X 11 8.786 -1.752 0.346 1.00 0.00 H new ATOM 0 HA TYR X 11 6.795 0.247 -0.418 1.00 0.00 H new ATOM 0 HB2 TYR X 11 9.206 -1.233 -1.515 1.00 0.00 H new ATOM 0 HB3 TYR X 11 8.124 -0.529 -2.700 1.00 0.00 H new ATOM 0 HD1 TYR X 11 9.969 0.325 0.463 1.00 0.00 H new ATOM 0 HD2 TYR X 11 8.255 1.777 -3.200 1.00 0.00 H new ATOM 0 HE1 TYR X 11 10.942 2.564 0.894 1.00 0.00 H new ATOM 0 HE2 TYR X 11 9.231 4.015 -2.768 1.00 0.00 H new ATOM 0 HH TYR X 11 10.448 5.288 -1.399 1.00 0.00 H new ATOM 174 N GLY X 12 5.913 -2.720 -0.993 1.00 0.00 N ATOM 175 CA GLY X 12 4.842 -3.553 -1.620 1.00 0.00 C ATOM 176 C GLY X 12 3.543 -3.405 -0.820 1.00 0.00 C ATOM 177 O GLY X 12 2.478 -3.263 -1.388 1.00 0.00 O ATOM 0 H GLY X 12 6.420 -3.179 -0.236 1.00 0.00 H new ATOM 0 HA2 GLY X 12 4.683 -3.242 -2.653 1.00 0.00 H new ATOM 0 HA3 GLY X 12 5.148 -4.599 -1.646 1.00 0.00 H new ATOM 181 N VAL X 13 3.626 -3.435 0.492 1.00 0.00 N ATOM 182 CA VAL X 13 2.393 -3.297 1.342 1.00 0.00 C ATOM 183 C VAL X 13 1.947 -1.831 1.472 1.00 0.00 C ATOM 184 O VAL X 13 0.779 -1.563 1.682 1.00 0.00 O ATOM 185 CB VAL X 13 2.723 -3.904 2.721 1.00 0.00 C ATOM 186 CG1 VAL X 13 3.192 -5.355 2.562 1.00 0.00 C ATOM 187 CG2 VAL X 13 3.821 -3.098 3.432 1.00 0.00 C ATOM 0 H VAL X 13 4.496 -3.549 1.013 1.00 0.00 H new ATOM 0 HA VAL X 13 1.558 -3.822 0.878 1.00 0.00 H new ATOM 0 HB VAL X 13 1.815 -3.872 3.323 1.00 0.00 H new ATOM 0 HG11 VAL X 13 3.422 -5.773 3.542 1.00 0.00 H new ATOM 0 HG12 VAL X 13 2.403 -5.943 2.093 1.00 0.00 H new ATOM 0 HG13 VAL X 13 4.085 -5.382 1.937 1.00 0.00 H new ATOM 0 HG21 VAL X 13 4.033 -3.549 4.402 1.00 0.00 H new ATOM 0 HG22 VAL X 13 4.726 -3.101 2.824 1.00 0.00 H new ATOM 0 HG23 VAL X 13 3.484 -2.071 3.575 1.00 0.00 H new ATOM 197 N TRP X 14 2.857 -0.891 1.350 1.00 0.00 N ATOM 198 CA TRP X 14 2.494 0.563 1.466 1.00 0.00 C ATOM 199 C TRP X 14 1.437 0.973 0.417 1.00 0.00 C ATOM 200 O TRP X 14 0.411 1.519 0.785 1.00 0.00 O ATOM 201 CB TRP X 14 3.806 1.341 1.275 1.00 0.00 C ATOM 202 CG TRP X 14 3.598 2.814 1.488 1.00 0.00 C ATOM 203 CD1 TRP X 14 4.317 3.777 0.867 1.00 0.00 C ATOM 204 CD2 TRP X 14 2.646 3.513 2.353 1.00 0.00 C ATOM 205 NE1 TRP X 14 3.871 5.015 1.288 1.00 0.00 N ATOM 206 CE2 TRP X 14 2.843 4.907 2.202 1.00 0.00 C ATOM 207 CE3 TRP X 14 1.640 3.085 3.242 1.00 0.00 C ATOM 208 CZ2 TRP X 14 2.075 5.838 2.905 1.00 0.00 C ATOM 209 CZ3 TRP X 14 0.867 4.017 3.949 1.00 0.00 C ATOM 210 CH2 TRP X 14 1.083 5.391 3.781 1.00 0.00 C ATOM 0 H TRP X 14 3.846 -1.070 1.173 1.00 0.00 H new ATOM 0 HA TRP X 14 2.042 0.778 2.434 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.556 0.972 1.974 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.193 1.167 0.271 1.00 0.00 H new ATOM 0 HD1 TRP X 14 5.112 3.606 0.156 1.00 0.00 H new ATOM 0 HE1 TRP X 14 4.255 5.902 0.962 1.00 0.00 H new ATOM 0 HE3 TRP X 14 1.463 2.029 3.380 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 2.247 6.896 2.772 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 0.100 3.673 4.627 1.00 0.00 H new ATOM 0 HH2 TRP X 14 0.483 6.104 4.328 1.00 0.00 H new ATOM 221 N PRO X 15 1.700 0.703 -0.850 1.00 0.00 N ATOM 222 CA PRO X 15 0.726 1.068 -1.918 1.00 0.00 C ATOM 223 C PRO X 15 -0.537 0.201 -1.816 1.00 0.00 C ATOM 224 O PRO X 15 -1.597 0.626 -2.226 1.00 0.00 O ATOM 225 CB PRO X 15 1.494 0.821 -3.216 1.00 0.00 C ATOM 226 CG PRO X 15 2.532 -0.188 -2.859 1.00 0.00 C ATOM 227 CD PRO X 15 2.889 0.045 -1.416 1.00 0.00 C ATOM 0 HA PRO X 15 0.373 2.097 -1.848 1.00 0.00 H new ATOM 0 HB2 PRO X 15 0.835 0.450 -4.001 1.00 0.00 H new ATOM 0 HB3 PRO X 15 1.947 1.740 -3.588 1.00 0.00 H new ATOM 0 HG2 PRO X 15 2.153 -1.200 -3.005 1.00 0.00 H new ATOM 0 HG3 PRO X 15 3.410 -0.081 -3.496 1.00 0.00 H new ATOM 0 HD2 PRO X 15 3.107 -0.892 -0.904 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.775 0.673 -1.322 1.00 0.00 H new ATOM 235 N LEU X 16 -0.436 -0.995 -1.268 1.00 0.00 N ATOM 236 CA LEU X 16 -1.641 -1.876 -1.132 1.00 0.00 C ATOM 237 C LEU X 16 -2.627 -1.235 -0.153 1.00 0.00 C ATOM 238 O LEU X 16 -3.816 -1.216 -0.398 1.00 0.00 O ATOM 239 CB LEU X 16 -1.127 -3.228 -0.615 1.00 0.00 C ATOM 240 CG LEU X 16 -1.163 -4.269 -1.741 1.00 0.00 C ATOM 241 CD1 LEU X 16 -0.186 -3.882 -2.858 1.00 0.00 C ATOM 242 CD2 LEU X 16 -0.768 -5.636 -1.175 1.00 0.00 C ATOM 0 H LEU X 16 0.431 -1.395 -0.910 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.168 -2.011 -2.077 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.109 -3.120 -0.241 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.740 -3.564 0.221 1.00 0.00 H new ATOM 0 HG LEU X 16 -2.171 -4.311 -2.153 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -0.223 -4.631 -3.649 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -0.465 -2.910 -3.265 1.00 0.00 H new ATOM 0 HD13 LEU X 16 0.825 -3.830 -2.455 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -0.792 -6.380 -1.971 1.00 0.00 H new ATOM 0 HD22 LEU X 16 0.238 -5.581 -0.760 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -1.469 -5.921 -0.391 1.00 0.00 H new ATOM 254 N LEU X 17 -2.133 -0.694 0.934 1.00 0.00 N ATOM 255 CA LEU X 17 -3.027 -0.020 1.932 1.00 0.00 C ATOM 256 C LEU X 17 -3.604 1.231 1.265 1.00 0.00 C ATOM 257 O LEU X 17 -4.766 1.549 1.425 1.00 0.00 O ATOM 258 CB LEU X 17 -2.137 0.346 3.134 1.00 0.00 C ATOM 259 CG LEU X 17 -2.876 0.126 4.464 1.00 0.00 C ATOM 260 CD1 LEU X 17 -4.189 0.916 4.491 1.00 0.00 C ATOM 261 CD2 LEU X 17 -3.172 -1.366 4.655 1.00 0.00 C ATOM 0 H LEU X 17 -1.142 -0.690 1.176 1.00 0.00 H new ATOM 0 HA LEU X 17 -3.854 -0.648 2.264 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -1.230 -0.258 3.115 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -1.827 1.388 3.056 1.00 0.00 H new ATOM 0 HG LEU X 17 -2.238 0.479 5.274 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -4.696 0.746 5.441 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -3.976 1.979 4.378 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -4.830 0.585 3.673 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -3.696 -1.515 5.599 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -3.795 -1.721 3.834 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -2.236 -1.924 4.667 1.00 0.00 H new ATOM 273 N LEU X 18 -2.788 1.914 0.497 1.00 0.00 N ATOM 274 CA LEU X 18 -3.252 3.137 -0.232 1.00 0.00 C ATOM 275 C LEU X 18 -4.328 2.696 -1.234 1.00 0.00 C ATOM 276 O LEU X 18 -5.341 3.353 -1.396 1.00 0.00 O ATOM 277 CB LEU X 18 -2.010 3.691 -0.947 1.00 0.00 C ATOM 278 CG LEU X 18 -1.571 5.003 -0.289 1.00 0.00 C ATOM 279 CD1 LEU X 18 -1.084 4.735 1.139 1.00 0.00 C ATOM 280 CD2 LEU X 18 -0.430 5.621 -1.100 1.00 0.00 C ATOM 0 H LEU X 18 -1.809 1.673 0.343 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.681 3.901 0.417 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.200 2.963 -0.903 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.231 3.859 -2.001 1.00 0.00 H new ATOM 0 HG LEU X 18 -2.419 5.688 -0.259 1.00 0.00 H new ATOM 0 HD11 LEU X 18 -0.774 5.673 1.600 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -1.892 4.294 1.722 1.00 0.00 H new ATOM 0 HD13 LEU X 18 -0.239 4.047 1.112 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.116 6.555 -0.633 1.00 0.00 H new ATOM 0 HD22 LEU X 18 0.412 4.929 -1.129 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -0.772 5.820 -2.116 1.00 0.00 H new ATOM 292 N LEU X 19 -4.110 1.567 -1.885 1.00 0.00 N ATOM 293 CA LEU X 19 -5.104 1.029 -2.864 1.00 0.00 C ATOM 294 C LEU X 19 -6.363 0.630 -2.090 1.00 0.00 C ATOM 295 O LEU X 19 -7.471 0.902 -2.508 1.00 0.00 O ATOM 296 CB LEU X 19 -4.444 -0.203 -3.500 1.00 0.00 C ATOM 297 CG LEU X 19 -4.555 -0.130 -5.023 1.00 0.00 C ATOM 298 CD1 LEU X 19 -3.385 -0.886 -5.655 1.00 0.00 C ATOM 299 CD2 LEU X 19 -5.878 -0.761 -5.469 1.00 0.00 C ATOM 0 H LEU X 19 -3.273 0.995 -1.773 1.00 0.00 H new ATOM 0 HA LEU X 19 -5.384 1.752 -3.631 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -3.396 -0.256 -3.206 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -4.924 -1.111 -3.136 1.00 0.00 H new ATOM 0 HG LEU X 19 -4.527 0.912 -5.342 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -3.463 -0.835 -6.741 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -2.445 -0.434 -5.337 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -3.412 -1.929 -5.338 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -5.958 -0.709 -6.555 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -5.909 -1.803 -5.152 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -6.710 -0.220 -5.018 1.00 0.00 H new ATOM 311 N LEU X 20 -6.170 0.001 -0.954 1.00 0.00 N ATOM 312 CA LEU X 20 -7.315 -0.429 -0.086 1.00 0.00 C ATOM 313 C LEU X 20 -8.123 0.811 0.319 1.00 0.00 C ATOM 314 O LEU X 20 -9.338 0.778 0.354 1.00 0.00 O ATOM 315 CB LEU X 20 -6.670 -1.093 1.142 1.00 0.00 C ATOM 316 CG LEU X 20 -6.822 -2.615 1.061 1.00 0.00 C ATOM 317 CD1 LEU X 20 -5.792 -3.280 1.977 1.00 0.00 C ATOM 318 CD2 LEU X 20 -8.231 -3.018 1.506 1.00 0.00 C ATOM 0 H LEU X 20 -5.249 -0.237 -0.585 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.996 -1.117 -0.588 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -5.614 -0.828 1.195 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -7.138 -0.721 2.053 1.00 0.00 H new ATOM 0 HG LEU X 20 -6.661 -2.938 0.033 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -5.900 -4.363 1.920 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -4.788 -2.998 1.660 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -5.954 -2.953 3.004 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -8.335 -4.101 1.447 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -8.395 -2.693 2.533 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -8.967 -2.547 0.855 1.00 0.00 H new ATOM 330 N LEU X 21 -7.448 1.904 0.610 1.00 0.00 N ATOM 331 CA LEU X 21 -8.152 3.169 1.000 1.00 0.00 C ATOM 332 C LEU X 21 -8.989 3.676 -0.186 1.00 0.00 C ATOM 333 O LEU X 21 -10.074 4.200 -0.013 1.00 0.00 O ATOM 334 CB LEU X 21 -7.030 4.159 1.358 1.00 0.00 C ATOM 335 CG LEU X 21 -7.509 5.227 2.355 1.00 0.00 C ATOM 336 CD1 LEU X 21 -8.504 6.175 1.682 1.00 0.00 C ATOM 337 CD2 LEU X 21 -8.172 4.564 3.569 1.00 0.00 C ATOM 0 H LEU X 21 -6.430 1.971 0.593 1.00 0.00 H new ATOM 0 HA LEU X 21 -8.837 3.033 1.837 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -6.187 3.615 1.785 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -6.670 4.644 0.451 1.00 0.00 H new ATOM 0 HG LEU X 21 -6.642 5.797 2.689 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -8.834 6.926 2.400 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -8.023 6.668 0.837 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -9.365 5.608 1.328 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -8.506 5.333 4.266 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -9.029 3.976 3.240 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -7.453 3.912 4.065 1.00 0.00 H new ATOM 349 N ALA X 22 -8.484 3.503 -1.382 1.00 0.00 N ATOM 350 CA ALA X 22 -9.215 3.947 -2.611 1.00 0.00 C ATOM 351 C ALA X 22 -10.209 2.875 -3.100 1.00 0.00 C ATOM 352 O ALA X 22 -10.882 3.071 -4.097 1.00 0.00 O ATOM 353 CB ALA X 22 -8.125 4.193 -3.659 1.00 0.00 C ATOM 0 H ALA X 22 -7.580 3.065 -1.562 1.00 0.00 H new ATOM 0 HA ALA X 22 -9.810 4.839 -2.417 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -8.584 4.522 -4.591 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -7.442 4.962 -3.299 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -7.573 3.270 -3.833 1.00 0.00 H new