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 8.908 -5.023 2.182 1.00 0.00 N ATOM 125 CA ALA X 9 7.833 -4.667 3.164 1.00 0.00 C ATOM 126 C ALA X 9 7.394 -3.198 2.997 1.00 0.00 C ATOM 127 O ALA X 9 6.406 -2.780 3.570 1.00 0.00 O ATOM 128 CB ALA X 9 8.447 -4.899 4.550 1.00 0.00 C ATOM 0 HA ALA X 9 6.939 -5.272 3.013 1.00 0.00 H new ATOM 0 HB1 ALA X 9 7.713 -4.657 5.318 1.00 0.00 H new ATOM 0 HB2 ALA X 9 8.743 -5.944 4.647 1.00 0.00 H new ATOM 0 HB3 ALA X 9 9.323 -4.261 4.671 1.00 0.00 H new ATOM 134 N LEU X 10 8.114 -2.423 2.216 1.00 0.00 N ATOM 135 CA LEU X 10 7.763 -0.985 1.985 1.00 0.00 C ATOM 136 C LEU X 10 7.261 -0.820 0.542 1.00 0.00 C ATOM 137 O LEU X 10 6.165 -0.347 0.306 1.00 0.00 O ATOM 138 CB LEU X 10 9.078 -0.216 2.203 1.00 0.00 C ATOM 139 CG LEU X 10 8.823 1.146 2.869 1.00 0.00 C ATOM 140 CD1 LEU X 10 7.879 1.993 2.010 1.00 0.00 C ATOM 141 CD2 LEU X 10 8.207 0.941 4.258 1.00 0.00 C ATOM 0 H LEU X 10 8.948 -2.736 1.719 1.00 0.00 H new ATOM 0 HA LEU X 10 6.978 -0.621 2.648 1.00 0.00 H new ATOM 0 HB2 LEU X 10 9.749 -0.808 2.825 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.578 -0.068 1.246 1.00 0.00 H new ATOM 0 HG LEU X 10 9.775 1.667 2.967 1.00 0.00 H new ATOM 0 HD11 LEU X 10 7.709 2.954 2.496 1.00 0.00 H new ATOM 0 HD12 LEU X 10 8.327 2.156 1.030 1.00 0.00 H new ATOM 0 HD13 LEU X 10 6.929 1.473 1.892 1.00 0.00 H new ATOM 0 HD21 LEU X 10 8.029 1.910 4.724 1.00 0.00 H new ATOM 0 HD22 LEU X 10 7.262 0.406 4.162 1.00 0.00 H new ATOM 0 HD23 LEU X 10 8.891 0.361 4.877 1.00 0.00 H new ATOM 153 N TYR X 11 8.067 -1.225 -0.412 1.00 0.00 N ATOM 154 CA TYR X 11 7.685 -1.127 -1.859 1.00 0.00 C ATOM 155 C TYR X 11 6.548 -2.109 -2.177 1.00 0.00 C ATOM 156 O TYR X 11 5.716 -1.850 -3.026 1.00 0.00 O ATOM 157 CB TYR X 11 8.950 -1.503 -2.644 1.00 0.00 C ATOM 158 CG TYR X 11 9.908 -0.333 -2.690 1.00 0.00 C ATOM 159 CD1 TYR X 11 9.791 0.639 -3.692 1.00 0.00 C ATOM 160 CD2 TYR X 11 10.919 -0.224 -1.725 1.00 0.00 C ATOM 161 CE1 TYR X 11 10.683 1.718 -3.728 1.00 0.00 C ATOM 162 CE2 TYR X 11 11.810 0.854 -1.763 1.00 0.00 C ATOM 163 CZ TYR X 11 11.692 1.824 -2.764 1.00 0.00 C ATOM 164 OH TYR X 11 12.573 2.886 -2.799 1.00 0.00 O ATOM 0 H TYR X 11 8.990 -1.626 -0.246 1.00 0.00 H new ATOM 0 HA TYR X 11 7.330 -0.130 -2.118 1.00 0.00 H new ATOM 0 HB2 TYR X 11 9.435 -2.360 -2.177 1.00 0.00 H new ATOM 0 HB3 TYR X 11 8.682 -1.802 -3.657 1.00 0.00 H new ATOM 0 HD1 TYR X 11 9.013 0.556 -4.437 1.00 0.00 H new ATOM 0 HD2 TYR X 11 11.010 -0.973 -0.952 1.00 0.00 H new ATOM 0 HE1 TYR X 11 10.592 2.468 -4.500 1.00 0.00 H new ATOM 0 HE2 TYR X 11 12.589 0.937 -1.020 1.00 0.00 H new ATOM 0 HH TYR X 11 13.209 2.808 -2.058 1.00 0.00 H new ATOM 174 N GLY X 12 6.517 -3.228 -1.494 1.00 0.00 N ATOM 175 CA GLY X 12 5.452 -4.255 -1.721 1.00 0.00 C ATOM 176 C GLY X 12 4.083 -3.743 -1.248 1.00 0.00 C ATOM 177 O GLY X 12 3.068 -4.123 -1.800 1.00 0.00 O ATOM 0 H GLY X 12 7.197 -3.477 -0.776 1.00 0.00 H new ATOM 0 HA2 GLY X 12 5.404 -4.506 -2.781 1.00 0.00 H new ATOM 0 HA3 GLY X 12 5.706 -5.171 -1.188 1.00 0.00 H new ATOM 181 N VAL X 13 4.037 -2.890 -0.244 1.00 0.00 N ATOM 182 CA VAL X 13 2.718 -2.363 0.251 1.00 0.00 C ATOM 183 C VAL X 13 2.380 -0.984 -0.349 1.00 0.00 C ATOM 184 O VAL X 13 1.432 -0.350 0.078 1.00 0.00 O ATOM 185 CB VAL X 13 2.819 -2.279 1.786 1.00 0.00 C ATOM 186 CG1 VAL X 13 3.052 -3.670 2.379 1.00 0.00 C ATOM 187 CG2 VAL X 13 3.965 -1.350 2.214 1.00 0.00 C ATOM 0 H VAL X 13 4.855 -2.537 0.253 1.00 0.00 H new ATOM 0 HA VAL X 13 1.913 -3.030 -0.058 1.00 0.00 H new ATOM 0 HB VAL X 13 1.878 -1.874 2.159 1.00 0.00 H new ATOM 0 HG11 VAL X 13 3.121 -3.596 3.464 1.00 0.00 H new ATOM 0 HG12 VAL X 13 2.221 -4.323 2.112 1.00 0.00 H new ATOM 0 HG13 VAL X 13 3.980 -4.083 1.983 1.00 0.00 H new ATOM 0 HG21 VAL X 13 4.013 -1.309 3.302 1.00 0.00 H new ATOM 0 HG22 VAL X 13 4.908 -1.732 1.823 1.00 0.00 H new ATOM 0 HG23 VAL X 13 3.788 -0.349 1.821 1.00 0.00 H new ATOM 197 N TRP X 14 3.127 -0.518 -1.326 1.00 0.00 N ATOM 198 CA TRP X 14 2.831 0.819 -1.942 1.00 0.00 C ATOM 199 C TRP X 14 1.459 0.826 -2.647 1.00 0.00 C ATOM 200 O TRP X 14 0.681 1.740 -2.418 1.00 0.00 O ATOM 201 CB TRP X 14 3.970 1.111 -2.926 1.00 0.00 C ATOM 202 CG TRP X 14 4.321 2.557 -2.807 1.00 0.00 C ATOM 203 CD1 TRP X 14 5.379 3.054 -2.128 1.00 0.00 C ATOM 204 CD2 TRP X 14 3.617 3.701 -3.366 1.00 0.00 C ATOM 205 NE1 TRP X 14 5.369 4.434 -2.236 1.00 0.00 N ATOM 206 CE2 TRP X 14 4.302 4.880 -2.991 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.465 3.825 -4.154 1.00 0.00 C ATOM 208 CZ2 TRP X 14 3.847 6.140 -3.392 1.00 0.00 C ATOM 209 CZ3 TRP X 14 2.014 5.088 -4.554 1.00 0.00 C ATOM 210 CH2 TRP X 14 2.700 6.242 -4.175 1.00 0.00 C ATOM 0 H TRP X 14 3.929 -1.006 -1.723 1.00 0.00 H new ATOM 0 HA TRP X 14 2.775 1.593 -1.176 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.836 0.489 -2.702 1.00 0.00 H new ATOM 0 HB3 TRP X 14 3.663 0.876 -3.945 1.00 0.00 H new ATOM 0 HD1 TRP X 14 6.111 2.471 -1.590 1.00 0.00 H new ATOM 0 HE1 TRP X 14 6.065 5.047 -1.810 1.00 0.00 H new ATOM 0 HE3 TRP X 14 1.922 2.941 -4.454 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 4.383 7.030 -3.096 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 1.126 5.170 -5.162 1.00 0.00 H new ATOM 0 HH2 TRP X 14 2.343 7.212 -4.488 1.00 0.00 H new ATOM 221 N PRO X 15 1.177 -0.177 -3.467 1.00 0.00 N ATOM 222 CA PRO X 15 -0.142 -0.232 -4.164 1.00 0.00 C ATOM 223 C PRO X 15 -1.251 -0.487 -3.129 1.00 0.00 C ATOM 224 O PRO X 15 -2.371 -0.060 -3.318 1.00 0.00 O ATOM 225 CB PRO X 15 0.012 -1.387 -5.154 1.00 0.00 C ATOM 226 CG PRO X 15 1.077 -2.249 -4.567 1.00 0.00 C ATOM 227 CD PRO X 15 2.017 -1.334 -3.832 1.00 0.00 C ATOM 0 HA PRO X 15 -0.416 0.690 -4.677 1.00 0.00 H new ATOM 0 HB2 PRO X 15 -0.922 -1.936 -5.270 1.00 0.00 H new ATOM 0 HB3 PRO X 15 0.295 -1.026 -6.143 1.00 0.00 H new ATOM 0 HG2 PRO X 15 0.648 -2.988 -3.890 1.00 0.00 H new ATOM 0 HG3 PRO X 15 1.603 -2.799 -5.347 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.436 -1.817 -2.949 1.00 0.00 H new ATOM 0 HD3 PRO X 15 2.856 -1.036 -4.460 1.00 0.00 H new ATOM 235 N LEU X 16 -0.935 -1.161 -2.037 1.00 0.00 N ATOM 236 CA LEU X 16 -1.957 -1.425 -0.973 1.00 0.00 C ATOM 237 C LEU X 16 -2.373 -0.084 -0.363 1.00 0.00 C ATOM 238 O LEU X 16 -3.534 0.151 -0.113 1.00 0.00 O ATOM 239 CB LEU X 16 -1.273 -2.318 0.071 1.00 0.00 C ATOM 240 CG LEU X 16 -1.591 -3.791 -0.209 1.00 0.00 C ATOM 241 CD1 LEU X 16 -0.660 -4.326 -1.301 1.00 0.00 C ATOM 242 CD2 LEU X 16 -1.392 -4.609 1.071 1.00 0.00 C ATOM 0 H LEU X 16 -0.008 -1.539 -1.842 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.851 -1.916 -1.358 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.195 -2.159 0.047 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.613 -2.048 1.071 1.00 0.00 H new ATOM 0 HG LEU X 16 -2.625 -3.876 -0.543 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -0.891 -5.373 -1.495 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -0.801 -3.748 -2.214 1.00 0.00 H new ATOM 0 HD13 LEU X 16 0.375 -4.238 -0.972 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -1.618 -5.657 0.872 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -0.358 -4.518 1.404 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -2.058 -4.235 1.849 1.00 0.00 H new ATOM 254 N LEU X 17 -1.417 0.790 -0.155 1.00 0.00 N ATOM 255 CA LEU X 17 -1.697 2.152 0.409 1.00 0.00 C ATOM 256 C LEU X 17 -2.620 2.868 -0.577 1.00 0.00 C ATOM 257 O LEU X 17 -3.639 3.420 -0.206 1.00 0.00 O ATOM 258 CB LEU X 17 -0.317 2.832 0.481 1.00 0.00 C ATOM 259 CG LEU X 17 -0.358 4.166 1.243 1.00 0.00 C ATOM 260 CD1 LEU X 17 1.067 4.712 1.335 1.00 0.00 C ATOM 261 CD2 LEU X 17 -1.215 5.196 0.497 1.00 0.00 C ATOM 0 H LEU X 17 -0.433 0.614 -0.357 1.00 0.00 H new ATOM 0 HA LEU X 17 -2.178 2.150 1.387 1.00 0.00 H new ATOM 0 HB2 LEU X 17 0.390 2.161 0.968 1.00 0.00 H new ATOM 0 HB3 LEU X 17 0.052 3.006 -0.530 1.00 0.00 H new ATOM 0 HG LEU X 17 -0.786 3.994 2.230 1.00 0.00 H new ATOM 0 HD11 LEU X 17 1.059 5.660 1.873 1.00 0.00 H new ATOM 0 HD12 LEU X 17 1.697 3.998 1.866 1.00 0.00 H new ATOM 0 HD13 LEU X 17 1.462 4.868 0.331 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -1.228 6.132 1.056 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -0.794 5.371 -0.493 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -2.233 4.819 0.397 1.00 0.00 H new ATOM 273 N LEU X 18 -2.255 2.831 -1.832 1.00 0.00 N ATOM 274 CA LEU X 18 -3.080 3.473 -2.901 1.00 0.00 C ATOM 275 C LEU X 18 -4.465 2.807 -2.909 1.00 0.00 C ATOM 276 O LEU X 18 -5.475 3.472 -3.052 1.00 0.00 O ATOM 277 CB LEU X 18 -2.297 3.231 -4.202 1.00 0.00 C ATOM 278 CG LEU X 18 -1.749 4.562 -4.738 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.906 5.265 -3.664 1.00 0.00 C ATOM 280 CD2 LEU X 18 -0.868 4.288 -5.960 1.00 0.00 C ATOM 0 H LEU X 18 -1.406 2.376 -2.168 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.247 4.541 -2.758 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.476 2.537 -4.019 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.945 2.769 -4.946 1.00 0.00 H new ATOM 0 HG LEU X 18 -2.587 5.204 -5.011 1.00 0.00 H new ATOM 0 HD11 LEU X 18 -0.525 6.207 -4.059 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -1.524 5.463 -2.788 1.00 0.00 H new ATOM 0 HD13 LEU X 18 -0.070 4.625 -3.381 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.476 5.230 -6.345 1.00 0.00 H new ATOM 0 HD22 LEU X 18 -0.039 3.640 -5.673 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -1.460 3.799 -6.733 1.00 0.00 H new ATOM 292 N LEU X 19 -4.507 1.500 -2.727 1.00 0.00 N ATOM 293 CA LEU X 19 -5.814 0.771 -2.689 1.00 0.00 C ATOM 294 C LEU X 19 -6.571 1.195 -1.425 1.00 0.00 C ATOM 295 O LEU X 19 -7.775 1.326 -1.431 1.00 0.00 O ATOM 296 CB LEU X 19 -5.471 -0.724 -2.635 1.00 0.00 C ATOM 297 CG LEU X 19 -6.094 -1.447 -3.832 1.00 0.00 C ATOM 298 CD1 LEU X 19 -5.365 -2.774 -4.062 1.00 0.00 C ATOM 299 CD2 LEU X 19 -7.576 -1.722 -3.553 1.00 0.00 C ATOM 0 H LEU X 19 -3.685 0.910 -2.603 1.00 0.00 H new ATOM 0 HA LEU X 19 -6.439 0.989 -3.555 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -4.389 -0.858 -2.641 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.840 -1.157 -1.705 1.00 0.00 H new ATOM 0 HG LEU X 19 -6.003 -0.821 -4.720 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -5.808 -3.290 -4.914 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -4.311 -2.580 -4.263 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -5.456 -3.398 -3.173 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -8.017 -2.237 -4.406 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -7.669 -2.347 -2.665 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -8.097 -0.778 -3.389 1.00 0.00 H new ATOM 311 N LEU X 20 -5.846 1.417 -0.353 1.00 0.00 N ATOM 312 CA LEU X 20 -6.456 1.850 0.944 1.00 0.00 C ATOM 313 C LEU X 20 -7.023 3.272 0.797 1.00 0.00 C ATOM 314 O LEU X 20 -8.058 3.583 1.354 1.00 0.00 O ATOM 315 CB LEU X 20 -5.303 1.821 1.965 1.00 0.00 C ATOM 316 CG LEU X 20 -5.541 0.748 3.039 1.00 0.00 C ATOM 317 CD1 LEU X 20 -6.861 1.007 3.770 1.00 0.00 C ATOM 318 CD2 LEU X 20 -5.575 -0.642 2.393 1.00 0.00 C ATOM 0 H LEU X 20 -4.832 1.313 -0.324 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.278 1.206 1.256 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -4.363 1.623 1.451 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -5.207 2.798 2.438 1.00 0.00 H new ATOM 0 HG LEU X 20 -4.724 0.792 3.759 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -7.014 0.238 4.527 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -6.826 1.986 4.248 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -7.684 0.982 3.055 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -5.744 -1.396 3.161 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -6.381 -0.683 1.660 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -4.624 -0.836 1.897 1.00 0.00 H new ATOM 330 N LEU X 21 -6.354 4.126 0.048 1.00 0.00 N ATOM 331 CA LEU X 21 -6.842 5.532 -0.154 1.00 0.00 C ATOM 332 C LEU X 21 -8.231 5.515 -0.803 1.00 0.00 C ATOM 333 O LEU X 21 -9.127 6.230 -0.394 1.00 0.00 O ATOM 334 CB LEU X 21 -5.810 6.198 -1.073 1.00 0.00 C ATOM 335 CG LEU X 21 -5.974 7.721 -1.022 1.00 0.00 C ATOM 336 CD1 LEU X 21 -5.099 8.296 0.095 1.00 0.00 C ATOM 337 CD2 LEU X 21 -5.545 8.327 -2.361 1.00 0.00 C ATOM 0 H LEU X 21 -5.483 3.905 -0.435 1.00 0.00 H new ATOM 0 HA LEU X 21 -6.939 6.075 0.786 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -4.802 5.921 -0.764 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -5.938 5.843 -2.096 1.00 0.00 H new ATOM 0 HG LEU X 21 -7.019 7.963 -0.828 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -5.218 9.379 0.129 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -5.401 7.868 1.051 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -4.055 8.051 -0.098 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -5.662 9.410 -2.324 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -4.501 8.081 -2.554 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -6.167 7.922 -3.160 1.00 0.00 H new ATOM 349 N ALA X 22 -8.399 4.688 -1.802 1.00 0.00 N ATOM 350 CA ALA X 22 -9.714 4.575 -2.504 1.00 0.00 C ATOM 351 C ALA X 22 -10.260 3.150 -2.311 1.00 0.00 C ATOM 352 O ALA X 22 -10.737 2.523 -3.242 1.00 0.00 O ATOM 353 CB ALA X 22 -9.410 4.870 -3.978 1.00 0.00 C ATOM 0 H ALA X 22 -7.669 4.076 -2.167 1.00 0.00 H new ATOM 0 HA ALA X 22 -10.469 5.262 -2.122 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -10.330 4.806 -4.559 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -8.992 5.873 -4.070 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -8.692 4.142 -4.354 1.00 0.00 H new