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 10.637 -4.424 0.523 1.00 0.00 N ATOM 125 CA ALA X 9 9.420 -5.277 0.720 1.00 0.00 C ATOM 126 C ALA X 9 8.230 -4.384 1.091 1.00 0.00 C ATOM 127 O ALA X 9 7.128 -4.565 0.603 1.00 0.00 O ATOM 128 CB ALA X 9 9.762 -6.236 1.864 1.00 0.00 C ATOM 0 HA ALA X 9 9.148 -5.828 -0.180 1.00 0.00 H new ATOM 0 HB1 ALA X 9 8.911 -6.889 2.058 1.00 0.00 H new ATOM 0 HB2 ALA X 9 10.626 -6.839 1.587 1.00 0.00 H new ATOM 0 HB3 ALA X 9 9.992 -5.663 2.762 1.00 0.00 H new ATOM 134 N LEU X 10 8.472 -3.417 1.944 1.00 0.00 N ATOM 135 CA LEU X 10 7.397 -2.465 2.379 1.00 0.00 C ATOM 136 C LEU X 10 6.864 -1.699 1.162 1.00 0.00 C ATOM 137 O LEU X 10 5.668 -1.537 0.998 1.00 0.00 O ATOM 138 CB LEU X 10 8.072 -1.491 3.355 1.00 0.00 C ATOM 139 CG LEU X 10 7.230 -1.361 4.627 1.00 0.00 C ATOM 140 CD1 LEU X 10 8.053 -0.661 5.711 1.00 0.00 C ATOM 141 CD2 LEU X 10 5.974 -0.534 4.331 1.00 0.00 C ATOM 0 H LEU X 10 9.385 -3.244 2.365 1.00 0.00 H new ATOM 0 HA LEU X 10 6.558 -2.983 2.844 1.00 0.00 H new ATOM 0 HB2 LEU X 10 9.071 -1.847 3.605 1.00 0.00 H new ATOM 0 HB3 LEU X 10 8.190 -0.515 2.885 1.00 0.00 H new ATOM 0 HG LEU X 10 6.938 -2.353 4.971 1.00 0.00 H new ATOM 0 HD11 LEU X 10 7.455 -0.567 6.618 1.00 0.00 H new ATOM 0 HD12 LEU X 10 8.947 -1.247 5.924 1.00 0.00 H new ATOM 0 HD13 LEU X 10 8.344 0.331 5.364 1.00 0.00 H new ATOM 0 HD21 LEU X 10 5.376 -0.443 5.238 1.00 0.00 H new ATOM 0 HD22 LEU X 10 6.265 0.459 3.987 1.00 0.00 H new ATOM 0 HD23 LEU X 10 5.387 -1.029 3.558 1.00 0.00 H new ATOM 153 N TYR X 11 7.754 -1.235 0.313 1.00 0.00 N ATOM 154 CA TYR X 11 7.336 -0.478 -0.912 1.00 0.00 C ATOM 155 C TYR X 11 6.550 -1.390 -1.865 1.00 0.00 C ATOM 156 O TYR X 11 5.706 -0.927 -2.609 1.00 0.00 O ATOM 157 CB TYR X 11 8.635 0.017 -1.563 1.00 0.00 C ATOM 158 CG TYR X 11 9.078 1.327 -0.941 1.00 0.00 C ATOM 159 CD1 TYR X 11 9.196 1.452 0.452 1.00 0.00 C ATOM 160 CD2 TYR X 11 9.377 2.421 -1.763 1.00 0.00 C ATOM 161 CE1 TYR X 11 9.609 2.663 1.017 1.00 0.00 C ATOM 162 CE2 TYR X 11 9.791 3.633 -1.197 1.00 0.00 C ATOM 163 CZ TYR X 11 9.907 3.753 0.193 1.00 0.00 C ATOM 164 OH TYR X 11 10.314 4.947 0.751 1.00 0.00 O ATOM 0 H TYR X 11 8.762 -1.350 0.419 1.00 0.00 H new ATOM 0 HA TYR X 11 6.678 0.356 -0.667 1.00 0.00 H new ATOM 0 HB2 TYR X 11 9.417 -0.732 -1.442 1.00 0.00 H new ATOM 0 HB3 TYR X 11 8.484 0.150 -2.634 1.00 0.00 H new ATOM 0 HD1 TYR X 11 8.967 0.611 1.089 1.00 0.00 H new ATOM 0 HD2 TYR X 11 9.288 2.330 -2.835 1.00 0.00 H new ATOM 0 HE1 TYR X 11 9.698 2.756 2.089 1.00 0.00 H new ATOM 0 HE2 TYR X 11 10.021 4.475 -1.833 1.00 0.00 H new ATOM 0 HH TYR X 11 10.482 5.600 0.040 1.00 0.00 H new ATOM 174 N GLY X 12 6.816 -2.674 -1.835 1.00 0.00 N ATOM 175 CA GLY X 12 6.093 -3.640 -2.720 1.00 0.00 C ATOM 176 C GLY X 12 4.623 -3.731 -2.289 1.00 0.00 C ATOM 177 O GLY X 12 3.733 -3.753 -3.119 1.00 0.00 O ATOM 0 H GLY X 12 7.514 -3.099 -1.225 1.00 0.00 H new ATOM 0 HA2 GLY X 12 6.159 -3.316 -3.759 1.00 0.00 H new ATOM 0 HA3 GLY X 12 6.561 -4.623 -2.662 1.00 0.00 H new ATOM 181 N VAL X 13 4.363 -3.777 -1.000 1.00 0.00 N ATOM 182 CA VAL X 13 2.945 -3.858 -0.510 1.00 0.00 C ATOM 183 C VAL X 13 2.339 -2.459 -0.285 1.00 0.00 C ATOM 184 O VAL X 13 1.167 -2.346 0.024 1.00 0.00 O ATOM 185 CB VAL X 13 2.961 -4.672 0.798 1.00 0.00 C ATOM 186 CG1 VAL X 13 3.497 -6.081 0.532 1.00 0.00 C ATOM 187 CG2 VAL X 13 3.838 -3.994 1.862 1.00 0.00 C ATOM 0 H VAL X 13 5.071 -3.762 -0.266 1.00 0.00 H new ATOM 0 HA VAL X 13 2.318 -4.343 -1.258 1.00 0.00 H new ATOM 0 HB VAL X 13 1.938 -4.727 1.169 1.00 0.00 H new ATOM 0 HG11 VAL X 13 3.505 -6.649 1.462 1.00 0.00 H new ATOM 0 HG12 VAL X 13 2.857 -6.583 -0.194 1.00 0.00 H new ATOM 0 HG13 VAL X 13 4.511 -6.016 0.138 1.00 0.00 H new ATOM 0 HG21 VAL X 13 3.830 -4.591 2.774 1.00 0.00 H new ATOM 0 HG22 VAL X 13 4.860 -3.910 1.492 1.00 0.00 H new ATOM 0 HG23 VAL X 13 3.447 -2.999 2.076 1.00 0.00 H new ATOM 197 N TRP X 14 3.115 -1.404 -0.441 1.00 0.00 N ATOM 198 CA TRP X 14 2.590 -0.008 -0.243 1.00 0.00 C ATOM 199 C TRP X 14 1.366 0.273 -1.136 1.00 0.00 C ATOM 200 O TRP X 14 0.360 0.737 -0.634 1.00 0.00 O ATOM 201 CB TRP X 14 3.742 0.943 -0.604 1.00 0.00 C ATOM 202 CG TRP X 14 3.342 2.361 -0.330 1.00 0.00 C ATOM 203 CD1 TRP X 14 3.480 3.386 -1.203 1.00 0.00 C ATOM 204 CD2 TRP X 14 2.744 2.930 0.873 1.00 0.00 C ATOM 205 NE1 TRP X 14 3.004 4.543 -0.615 1.00 0.00 N ATOM 206 CE2 TRP X 14 2.540 4.315 0.663 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.361 2.386 2.111 1.00 0.00 C ATOM 208 CZ2 TRP X 14 1.977 5.130 1.648 1.00 0.00 C ATOM 209 CZ3 TRP X 14 1.796 3.200 3.102 1.00 0.00 C ATOM 210 CH2 TRP X 14 1.603 4.569 2.873 1.00 0.00 C ATOM 0 H TRP X 14 4.100 -1.453 -0.700 1.00 0.00 H new ATOM 0 HA TRP X 14 2.259 0.130 0.786 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.630 0.689 -0.025 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.004 0.827 -1.656 1.00 0.00 H new ATOM 0 HD1 TRP X 14 3.895 3.312 -2.197 1.00 0.00 H new ATOM 0 HE1 TRP X 14 2.997 5.455 -1.072 1.00 0.00 H new ATOM 0 HE3 TRP X 14 2.503 1.332 2.300 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 1.832 6.184 1.465 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 1.507 2.769 4.049 1.00 0.00 H new ATOM 0 HH2 TRP X 14 1.166 5.190 3.641 1.00 0.00 H new ATOM 221 N PRO X 15 1.475 -0.008 -2.422 1.00 0.00 N ATOM 222 CA PRO X 15 0.334 0.240 -3.347 1.00 0.00 C ATOM 223 C PRO X 15 -0.833 -0.721 -3.070 1.00 0.00 C ATOM 224 O PRO X 15 -1.961 -0.410 -3.393 1.00 0.00 O ATOM 225 CB PRO X 15 0.937 0.034 -4.736 1.00 0.00 C ATOM 226 CG PRO X 15 2.107 -0.865 -4.520 1.00 0.00 C ATOM 227 CD PRO X 15 2.632 -0.574 -3.141 1.00 0.00 C ATOM 0 HA PRO X 15 -0.097 1.235 -3.231 1.00 0.00 H new ATOM 0 HB2 PRO X 15 0.214 -0.416 -5.417 1.00 0.00 H new ATOM 0 HB3 PRO X 15 1.244 0.982 -5.177 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.812 -1.911 -4.608 1.00 0.00 H new ATOM 0 HG3 PRO X 15 2.876 -0.686 -5.272 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.998 -1.479 -2.656 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.464 0.130 -3.172 1.00 0.00 H new ATOM 235 N LEU X 16 -0.582 -1.870 -2.474 1.00 0.00 N ATOM 236 CA LEU X 16 -1.692 -2.833 -2.178 1.00 0.00 C ATOM 237 C LEU X 16 -2.583 -2.263 -1.077 1.00 0.00 C ATOM 238 O LEU X 16 -3.787 -2.192 -1.237 1.00 0.00 O ATOM 239 CB LEU X 16 -1.028 -4.146 -1.741 1.00 0.00 C ATOM 240 CG LEU X 16 -0.827 -5.065 -2.952 1.00 0.00 C ATOM 241 CD1 LEU X 16 0.445 -4.665 -3.706 1.00 0.00 C ATOM 242 CD2 LEU X 16 -0.693 -6.514 -2.475 1.00 0.00 C ATOM 0 H LEU X 16 0.345 -2.179 -2.181 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.326 -3.005 -3.048 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.067 -3.937 -1.270 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.647 -4.645 -0.995 1.00 0.00 H new ATOM 0 HG LEU X 16 -1.686 -4.971 -3.617 1.00 0.00 H new ATOM 0 HD11 LEU X 16 0.581 -5.322 -4.565 1.00 0.00 H new ATOM 0 HD12 LEU X 16 0.356 -3.634 -4.049 1.00 0.00 H new ATOM 0 HD13 LEU X 16 1.305 -4.753 -3.042 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -0.550 -7.168 -3.335 1.00 0.00 H new ATOM 0 HD22 LEU X 16 0.164 -6.599 -1.807 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -1.598 -6.807 -1.943 1.00 0.00 H new ATOM 254 N LEU X 17 -2.003 -1.843 0.020 1.00 0.00 N ATOM 255 CA LEU X 17 -2.829 -1.254 1.122 1.00 0.00 C ATOM 256 C LEU X 17 -3.357 0.115 0.664 1.00 0.00 C ATOM 257 O LEU X 17 -4.417 0.546 1.075 1.00 0.00 O ATOM 258 CB LEU X 17 -1.933 -1.180 2.376 1.00 0.00 C ATOM 259 CG LEU X 17 -0.907 -0.039 2.288 1.00 0.00 C ATOM 260 CD1 LEU X 17 -1.309 1.089 3.243 1.00 0.00 C ATOM 261 CD2 LEU X 17 0.476 -0.564 2.687 1.00 0.00 C ATOM 0 H LEU X 17 -1.000 -1.881 0.201 1.00 0.00 H new ATOM 0 HA LEU X 17 -3.703 -1.858 1.367 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -2.557 -1.039 3.259 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -1.410 -2.128 2.504 1.00 0.00 H new ATOM 0 HG LEU X 17 -0.877 0.339 1.266 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -0.580 1.897 3.179 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -2.294 1.466 2.967 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -1.340 0.708 4.264 1.00 0.00 H new ATOM 0 HD21 LEU X 17 1.204 0.245 2.625 1.00 0.00 H new ATOM 0 HD22 LEU X 17 0.441 -0.943 3.709 1.00 0.00 H new ATOM 0 HD23 LEU X 17 0.769 -1.368 2.012 1.00 0.00 H new ATOM 273 N LEU X 18 -2.627 0.777 -0.208 1.00 0.00 N ATOM 274 CA LEU X 18 -3.064 2.103 -0.745 1.00 0.00 C ATOM 275 C LEU X 18 -4.297 1.847 -1.623 1.00 0.00 C ATOM 276 O LEU X 18 -5.259 2.592 -1.581 1.00 0.00 O ATOM 277 CB LEU X 18 -1.887 2.624 -1.589 1.00 0.00 C ATOM 278 CG LEU X 18 -0.923 3.521 -0.781 1.00 0.00 C ATOM 279 CD1 LEU X 18 -1.292 4.991 -0.968 1.00 0.00 C ATOM 280 CD2 LEU X 18 -0.956 3.192 0.718 1.00 0.00 C ATOM 0 H LEU X 18 -1.734 0.446 -0.573 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.321 2.828 0.027 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.334 1.777 -1.995 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.275 3.187 -2.437 1.00 0.00 H new ATOM 0 HG LEU X 18 0.083 3.331 -1.156 1.00 0.00 H new ATOM 0 HD11 LEU X 18 -0.606 5.614 -0.394 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -1.222 5.252 -2.024 1.00 0.00 H new ATOM 0 HD13 LEU X 18 -2.311 5.157 -0.620 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.264 3.845 1.249 1.00 0.00 H new ATOM 0 HD22 LEU X 18 -1.965 3.343 1.102 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -0.663 2.153 0.869 1.00 0.00 H new ATOM 292 N LEU X 19 -4.270 0.778 -2.400 1.00 0.00 N ATOM 293 CA LEU X 19 -5.436 0.433 -3.272 1.00 0.00 C ATOM 294 C LEU X 19 -6.625 0.094 -2.373 1.00 0.00 C ATOM 295 O LEU X 19 -7.731 0.541 -2.600 1.00 0.00 O ATOM 296 CB LEU X 19 -5.009 -0.793 -4.087 1.00 0.00 C ATOM 297 CG LEU X 19 -5.775 -0.829 -5.414 1.00 0.00 C ATOM 298 CD1 LEU X 19 -5.187 0.198 -6.386 1.00 0.00 C ATOM 299 CD2 LEU X 19 -5.662 -2.226 -6.028 1.00 0.00 C ATOM 0 H LEU X 19 -3.483 0.132 -2.462 1.00 0.00 H new ATOM 0 HA LEU X 19 -5.725 1.250 -3.932 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -3.936 -0.759 -4.277 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.203 -1.703 -3.520 1.00 0.00 H new ATOM 0 HG LEU X 19 -6.822 -0.590 -5.228 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -5.737 0.166 -7.326 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -5.266 1.195 -5.953 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -4.138 -0.035 -6.571 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -6.206 -2.254 -6.972 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -4.613 -2.461 -6.207 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -6.086 -2.960 -5.343 1.00 0.00 H new ATOM 311 N LEU X 20 -6.377 -0.687 -1.350 1.00 0.00 N ATOM 312 CA LEU X 20 -7.466 -1.074 -0.391 1.00 0.00 C ATOM 313 C LEU X 20 -8.038 0.194 0.258 1.00 0.00 C ATOM 314 O LEU X 20 -9.241 0.352 0.363 1.00 0.00 O ATOM 315 CB LEU X 20 -6.804 -1.970 0.668 1.00 0.00 C ATOM 316 CG LEU X 20 -7.632 -3.242 0.904 1.00 0.00 C ATOM 317 CD1 LEU X 20 -9.074 -2.879 1.276 1.00 0.00 C ATOM 318 CD2 LEU X 20 -7.634 -4.107 -0.361 1.00 0.00 C ATOM 0 H LEU X 20 -5.460 -1.078 -1.134 1.00 0.00 H new ATOM 0 HA LEU X 20 -8.284 -1.597 -0.885 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -5.799 -2.240 0.345 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -6.701 -1.420 1.603 1.00 0.00 H new ATOM 0 HG LEU X 20 -7.183 -3.800 1.725 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -9.648 -3.791 1.440 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -9.075 -2.281 2.187 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -9.526 -2.307 0.466 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -8.223 -5.007 -0.185 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -8.069 -3.544 -1.186 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -6.611 -4.386 -0.612 1.00 0.00 H new ATOM 330 N LEU X 21 -7.176 1.097 0.676 1.00 0.00 N ATOM 331 CA LEU X 21 -7.642 2.375 1.308 1.00 0.00 C ATOM 332 C LEU X 21 -8.480 3.175 0.302 1.00 0.00 C ATOM 333 O LEU X 21 -9.433 3.839 0.665 1.00 0.00 O ATOM 334 CB LEU X 21 -6.372 3.146 1.689 1.00 0.00 C ATOM 335 CG LEU X 21 -6.715 4.256 2.691 1.00 0.00 C ATOM 336 CD1 LEU X 21 -5.621 4.346 3.758 1.00 0.00 C ATOM 337 CD2 LEU X 21 -6.817 5.597 1.957 1.00 0.00 C ATOM 0 H LEU X 21 -6.163 1.001 0.605 1.00 0.00 H new ATOM 0 HA LEU X 21 -8.267 2.193 2.182 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -5.640 2.466 2.124 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -5.917 3.577 0.797 1.00 0.00 H new ATOM 0 HG LEU X 21 -7.668 4.026 3.167 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -5.869 5.136 4.467 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -5.548 3.395 4.285 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -4.667 4.572 3.282 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -7.061 6.384 2.670 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -5.864 5.823 1.478 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -7.599 5.539 1.200 1.00 0.00 H new ATOM 349 N ALA X 22 -8.123 3.098 -0.958 1.00 0.00 N ATOM 350 CA ALA X 22 -8.874 3.829 -2.028 1.00 0.00 C ATOM 351 C ALA X 22 -10.104 3.028 -2.498 1.00 0.00 C ATOM 352 O ALA X 22 -10.851 3.486 -3.344 1.00 0.00 O ATOM 353 CB ALA X 22 -7.872 4.005 -3.172 1.00 0.00 C ATOM 0 H ALA X 22 -7.331 2.551 -1.295 1.00 0.00 H new ATOM 0 HA ALA X 22 -9.257 4.784 -1.667 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -8.350 4.534 -3.996 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -7.015 4.580 -2.820 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -7.536 3.026 -3.515 1.00 0.00 H new