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 9.436 -5.208 0.878 1.00 0.00 N ATOM 125 CA ALA X 9 8.251 -5.259 1.790 1.00 0.00 C ATOM 126 C ALA X 9 7.529 -3.908 1.703 1.00 0.00 C ATOM 127 O ALA X 9 6.314 -3.836 1.688 1.00 0.00 O ATOM 128 CB ALA X 9 8.809 -5.496 3.197 1.00 0.00 C ATOM 0 HA ALA X 9 7.542 -6.045 1.529 1.00 0.00 H new ATOM 0 HB1 ALA X 9 7.987 -5.543 3.911 1.00 0.00 H new ATOM 0 HB2 ALA X 9 9.360 -6.436 3.216 1.00 0.00 H new ATOM 0 HB3 ALA X 9 9.477 -4.678 3.466 1.00 0.00 H new ATOM 134 N LEU X 10 8.298 -2.846 1.628 1.00 0.00 N ATOM 135 CA LEU X 10 7.735 -1.460 1.520 1.00 0.00 C ATOM 136 C LEU X 10 6.960 -1.328 0.202 1.00 0.00 C ATOM 137 O LEU X 10 5.857 -0.818 0.173 1.00 0.00 O ATOM 138 CB LEU X 10 8.955 -0.521 1.497 1.00 0.00 C ATOM 139 CG LEU X 10 8.759 0.683 2.430 1.00 0.00 C ATOM 140 CD1 LEU X 10 7.517 1.483 2.022 1.00 0.00 C ATOM 141 CD2 LEU X 10 8.609 0.201 3.875 1.00 0.00 C ATOM 0 H LEU X 10 9.317 -2.883 1.637 1.00 0.00 H new ATOM 0 HA LEU X 10 7.057 -1.226 2.341 1.00 0.00 H new ATOM 0 HB2 LEU X 10 9.846 -1.073 1.797 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.125 -0.170 0.479 1.00 0.00 H new ATOM 0 HG LEU X 10 9.633 1.329 2.351 1.00 0.00 H new ATOM 0 HD11 LEU X 10 7.394 2.332 2.694 1.00 0.00 H new ATOM 0 HD12 LEU X 10 7.636 1.843 1.000 1.00 0.00 H new ATOM 0 HD13 LEU X 10 6.637 0.843 2.081 1.00 0.00 H new ATOM 0 HD21 LEU X 10 8.470 1.059 4.532 1.00 0.00 H new ATOM 0 HD22 LEU X 10 7.744 -0.458 3.951 1.00 0.00 H new ATOM 0 HD23 LEU X 10 9.506 -0.342 4.172 1.00 0.00 H new ATOM 153 N TYR X 11 7.549 -1.791 -0.881 1.00 0.00 N ATOM 154 CA TYR X 11 6.887 -1.712 -2.227 1.00 0.00 C ATOM 155 C TYR X 11 5.591 -2.541 -2.284 1.00 0.00 C ATOM 156 O TYR X 11 4.769 -2.330 -3.154 1.00 0.00 O ATOM 157 CB TYR X 11 7.921 -2.250 -3.230 1.00 0.00 C ATOM 158 CG TYR X 11 9.009 -1.227 -3.524 1.00 0.00 C ATOM 159 CD1 TYR X 11 9.221 -0.116 -2.688 1.00 0.00 C ATOM 160 CD2 TYR X 11 9.819 -1.402 -4.654 1.00 0.00 C ATOM 161 CE1 TYR X 11 10.232 0.803 -2.980 1.00 0.00 C ATOM 162 CE2 TYR X 11 10.829 -0.480 -4.946 1.00 0.00 C ATOM 163 CZ TYR X 11 11.036 0.621 -4.109 1.00 0.00 C ATOM 164 OH TYR X 11 12.035 1.526 -4.396 1.00 0.00 O ATOM 0 H TYR X 11 8.472 -2.225 -0.888 1.00 0.00 H new ATOM 0 HA TYR X 11 6.592 -0.687 -2.452 1.00 0.00 H new ATOM 0 HB2 TYR X 11 8.374 -3.158 -2.833 1.00 0.00 H new ATOM 0 HB3 TYR X 11 7.419 -2.524 -4.158 1.00 0.00 H new ATOM 0 HD1 TYR X 11 8.600 0.027 -1.816 1.00 0.00 H new ATOM 0 HD2 TYR X 11 9.663 -2.252 -5.302 1.00 0.00 H new ATOM 0 HE1 TYR X 11 10.392 1.653 -2.334 1.00 0.00 H new ATOM 0 HE2 TYR X 11 11.450 -0.618 -5.819 1.00 0.00 H new ATOM 0 HH TYR X 11 12.500 1.251 -5.214 1.00 0.00 H new ATOM 174 N GLY X 12 5.405 -3.466 -1.374 1.00 0.00 N ATOM 175 CA GLY X 12 4.166 -4.305 -1.365 1.00 0.00 C ATOM 176 C GLY X 12 3.124 -3.676 -0.430 1.00 0.00 C ATOM 177 O GLY X 12 1.945 -3.663 -0.729 1.00 0.00 O ATOM 0 H GLY X 12 6.067 -3.678 -0.628 1.00 0.00 H new ATOM 0 HA2 GLY X 12 3.762 -4.386 -2.374 1.00 0.00 H new ATOM 0 HA3 GLY X 12 4.402 -5.316 -1.035 1.00 0.00 H new ATOM 181 N VAL X 13 3.555 -3.156 0.696 1.00 0.00 N ATOM 182 CA VAL X 13 2.605 -2.521 1.669 1.00 0.00 C ATOM 183 C VAL X 13 2.196 -1.115 1.200 1.00 0.00 C ATOM 184 O VAL X 13 1.092 -0.681 1.464 1.00 0.00 O ATOM 185 CB VAL X 13 3.357 -2.470 3.011 1.00 0.00 C ATOM 186 CG1 VAL X 13 2.504 -1.769 4.074 1.00 0.00 C ATOM 187 CG2 VAL X 13 3.670 -3.895 3.489 1.00 0.00 C ATOM 0 H VAL X 13 4.533 -3.144 0.986 1.00 0.00 H new ATOM 0 HA VAL X 13 1.679 -3.089 1.757 1.00 0.00 H new ATOM 0 HB VAL X 13 4.284 -1.915 2.864 1.00 0.00 H new ATOM 0 HG11 VAL X 13 3.049 -1.741 5.017 1.00 0.00 H new ATOM 0 HG12 VAL X 13 2.284 -0.751 3.751 1.00 0.00 H new ATOM 0 HG13 VAL X 13 1.571 -2.316 4.210 1.00 0.00 H new ATOM 0 HG21 VAL X 13 4.202 -3.851 4.439 1.00 0.00 H new ATOM 0 HG22 VAL X 13 2.740 -4.448 3.619 1.00 0.00 H new ATOM 0 HG23 VAL X 13 4.291 -4.399 2.748 1.00 0.00 H new ATOM 197 N TRP X 14 3.070 -0.415 0.514 1.00 0.00 N ATOM 198 CA TRP X 14 2.751 0.969 0.017 1.00 0.00 C ATOM 199 C TRP X 14 1.457 0.989 -0.827 1.00 0.00 C ATOM 200 O TRP X 14 0.569 1.767 -0.528 1.00 0.00 O ATOM 201 CB TRP X 14 3.966 1.409 -0.819 1.00 0.00 C ATOM 202 CG TRP X 14 3.757 2.790 -1.363 1.00 0.00 C ATOM 203 CD1 TRP X 14 3.960 3.148 -2.653 1.00 0.00 C ATOM 204 CD2 TRP X 14 3.310 3.997 -0.672 1.00 0.00 C ATOM 205 NE1 TRP X 14 3.668 4.490 -2.797 1.00 0.00 N ATOM 206 CE2 TRP X 14 3.263 5.059 -1.607 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.946 4.271 0.659 1.00 0.00 C ATOM 208 CZ2 TRP X 14 2.869 6.346 -1.234 1.00 0.00 C ATOM 209 CZ3 TRP X 14 2.549 5.563 1.036 1.00 0.00 C ATOM 210 CH2 TRP X 14 2.511 6.598 0.092 1.00 0.00 C ATOM 0 H TRP X 14 4.004 -0.746 0.273 1.00 0.00 H new ATOM 0 HA TRP X 14 2.571 1.650 0.849 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.865 1.386 -0.204 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.123 0.709 -1.639 1.00 0.00 H new ATOM 0 HD1 TRP X 14 4.296 2.491 -3.441 1.00 0.00 H new ATOM 0 HE1 TRP X 14 3.743 5.000 -3.677 1.00 0.00 H new ATOM 0 HE3 TRP X 14 2.972 3.482 1.396 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 2.841 7.140 -1.965 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 2.271 5.761 2.061 1.00 0.00 H new ATOM 0 HH2 TRP X 14 2.205 7.590 0.390 1.00 0.00 H new ATOM 221 N PRO X 15 1.378 0.152 -1.846 1.00 0.00 N ATOM 222 CA PRO X 15 0.162 0.113 -2.709 1.00 0.00 C ATOM 223 C PRO X 15 -1.030 -0.468 -1.937 1.00 0.00 C ATOM 224 O PRO X 15 -2.143 -0.018 -2.115 1.00 0.00 O ATOM 225 CB PRO X 15 0.574 -0.771 -3.886 1.00 0.00 C ATOM 226 CG PRO X 15 1.671 -1.629 -3.356 1.00 0.00 C ATOM 227 CD PRO X 15 2.379 -0.829 -2.296 1.00 0.00 C ATOM 0 HA PRO X 15 -0.164 1.099 -3.039 1.00 0.00 H new ATOM 0 HB2 PRO X 15 -0.263 -1.373 -4.240 1.00 0.00 H new ATOM 0 HB3 PRO X 15 0.914 -0.171 -4.730 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.271 -2.553 -2.939 1.00 0.00 H new ATOM 0 HG3 PRO X 15 2.360 -1.910 -4.152 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.710 -1.464 -1.474 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.266 -0.337 -2.696 1.00 0.00 H new ATOM 235 N LEU X 16 -0.808 -1.446 -1.082 1.00 0.00 N ATOM 236 CA LEU X 16 -1.938 -2.039 -0.292 1.00 0.00 C ATOM 237 C LEU X 16 -2.481 -0.987 0.675 1.00 0.00 C ATOM 238 O LEU X 16 -3.678 -0.836 0.817 1.00 0.00 O ATOM 239 CB LEU X 16 -1.358 -3.249 0.457 1.00 0.00 C ATOM 240 CG LEU X 16 -1.784 -4.543 -0.246 1.00 0.00 C ATOM 241 CD1 LEU X 16 -0.936 -4.758 -1.502 1.00 0.00 C ATOM 242 CD2 LEU X 16 -1.589 -5.728 0.705 1.00 0.00 C ATOM 0 H LEU X 16 0.107 -1.857 -0.899 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.766 -2.355 -0.926 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.271 -3.182 0.489 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.708 -3.252 1.489 1.00 0.00 H new ATOM 0 HG LEU X 16 -2.834 -4.466 -0.529 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -1.245 -5.679 -1.996 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -1.074 -3.918 -2.182 1.00 0.00 H new ATOM 0 HD13 LEU X 16 0.115 -4.830 -1.223 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -1.892 -6.649 0.206 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -0.539 -5.798 0.989 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -2.197 -5.582 1.598 1.00 0.00 H new ATOM 254 N LEU X 17 -1.603 -0.249 1.313 1.00 0.00 N ATOM 255 CA LEU X 17 -2.042 0.826 2.259 1.00 0.00 C ATOM 256 C LEU X 17 -2.758 1.897 1.436 1.00 0.00 C ATOM 257 O LEU X 17 -3.781 2.414 1.839 1.00 0.00 O ATOM 258 CB LEU X 17 -0.769 1.375 2.915 1.00 0.00 C ATOM 259 CG LEU X 17 -1.137 2.383 4.012 1.00 0.00 C ATOM 260 CD1 LEU X 17 -0.404 2.034 5.310 1.00 0.00 C ATOM 261 CD2 LEU X 17 -0.735 3.791 3.564 1.00 0.00 C ATOM 0 H LEU X 17 -0.592 -0.347 1.218 1.00 0.00 H new ATOM 0 HA LEU X 17 -2.724 0.471 3.032 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -0.188 0.557 3.341 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -0.141 1.855 2.164 1.00 0.00 H new ATOM 0 HG LEU X 17 -2.212 2.345 4.187 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -0.671 2.754 6.083 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -0.691 1.033 5.632 1.00 0.00 H new ATOM 0 HD13 LEU X 17 0.672 2.066 5.140 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -0.996 4.509 4.342 1.00 0.00 H new ATOM 0 HD22 LEU X 17 0.340 3.823 3.386 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -1.263 4.045 2.645 1.00 0.00 H new ATOM 273 N LEU X 18 -2.230 2.203 0.273 1.00 0.00 N ATOM 274 CA LEU X 18 -2.875 3.215 -0.621 1.00 0.00 C ATOM 275 C LEU X 18 -4.246 2.660 -1.031 1.00 0.00 C ATOM 276 O LEU X 18 -5.225 3.382 -1.083 1.00 0.00 O ATOM 277 CB LEU X 18 -1.947 3.358 -1.838 1.00 0.00 C ATOM 278 CG LEU X 18 -1.376 4.777 -1.897 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.360 4.977 -0.769 1.00 0.00 C ATOM 280 CD2 LEU X 18 -0.681 4.987 -3.244 1.00 0.00 C ATOM 0 H LEU X 18 -1.373 1.791 -0.096 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.020 4.186 -0.147 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.136 2.633 -1.774 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.498 3.140 -2.753 1.00 0.00 H new ATOM 0 HG LEU X 18 -2.188 5.495 -1.782 1.00 0.00 H new ATOM 0 HD11 LEU X 18 0.042 5.989 -0.817 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -0.850 4.827 0.193 1.00 0.00 H new ATOM 0 HD13 LEU X 18 0.452 4.258 -0.879 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.273 5.997 -3.289 1.00 0.00 H new ATOM 0 HD22 LEU X 18 0.127 4.264 -3.353 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -1.401 4.850 -4.050 1.00 0.00 H new ATOM 292 N LEU X 19 -4.311 1.369 -1.300 1.00 0.00 N ATOM 293 CA LEU X 19 -5.601 0.718 -1.686 1.00 0.00 C ATOM 294 C LEU X 19 -6.556 0.756 -0.489 1.00 0.00 C ATOM 295 O LEU X 19 -7.745 0.926 -0.644 1.00 0.00 O ATOM 296 CB LEU X 19 -5.256 -0.735 -2.055 1.00 0.00 C ATOM 297 CG LEU X 19 -5.673 -1.046 -3.498 1.00 0.00 C ATOM 298 CD1 LEU X 19 -7.159 -0.729 -3.706 1.00 0.00 C ATOM 299 CD2 LEU X 19 -4.829 -0.215 -4.471 1.00 0.00 C ATOM 0 H LEU X 19 -3.511 0.737 -1.266 1.00 0.00 H new ATOM 0 HA LEU X 19 -6.085 1.224 -2.521 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -4.185 -0.900 -1.938 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.760 -1.418 -1.371 1.00 0.00 H new ATOM 0 HG LEU X 19 -5.510 -2.107 -3.688 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -7.439 -0.955 -4.735 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -7.759 -1.334 -3.026 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -7.337 0.327 -3.505 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -5.128 -0.439 -5.495 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -4.983 0.846 -4.272 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -3.775 -0.460 -4.339 1.00 0.00 H new ATOM 311 N LEU X 20 -6.020 0.606 0.698 1.00 0.00 N ATOM 312 CA LEU X 20 -6.854 0.640 1.941 1.00 0.00 C ATOM 313 C LEU X 20 -7.284 2.087 2.217 1.00 0.00 C ATOM 314 O LEU X 20 -8.417 2.335 2.581 1.00 0.00 O ATOM 315 CB LEU X 20 -5.950 0.107 3.066 1.00 0.00 C ATOM 316 CG LEU X 20 -6.573 -1.130 3.729 1.00 0.00 C ATOM 317 CD1 LEU X 20 -7.943 -0.785 4.324 1.00 0.00 C ATOM 318 CD2 LEU X 20 -6.732 -2.249 2.692 1.00 0.00 C ATOM 0 H LEU X 20 -5.024 0.459 0.861 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.759 0.039 1.856 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -4.970 -0.147 2.661 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -5.795 0.886 3.813 1.00 0.00 H new ATOM 0 HG LEU X 20 -5.914 -1.465 4.530 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -8.371 -1.672 4.790 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -7.828 -0.002 5.073 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -8.606 -0.435 3.532 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -7.174 -3.125 3.167 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -7.380 -1.908 1.885 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -5.755 -2.511 2.287 1.00 0.00 H new ATOM 330 N LEU X 21 -6.387 3.037 2.038 1.00 0.00 N ATOM 331 CA LEU X 21 -6.727 4.478 2.274 1.00 0.00 C ATOM 332 C LEU X 21 -7.886 4.884 1.357 1.00 0.00 C ATOM 333 O LEU X 21 -8.817 5.545 1.775 1.00 0.00 O ATOM 334 CB LEU X 21 -5.455 5.270 1.937 1.00 0.00 C ATOM 335 CG LEU X 21 -5.634 6.742 2.332 1.00 0.00 C ATOM 336 CD1 LEU X 21 -4.364 7.253 3.019 1.00 0.00 C ATOM 337 CD2 LEU X 21 -5.901 7.580 1.078 1.00 0.00 C ATOM 0 H LEU X 21 -5.427 2.870 1.736 1.00 0.00 H new ATOM 0 HA LEU X 21 -7.041 4.668 3.300 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -4.601 4.845 2.464 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -5.241 5.194 0.871 1.00 0.00 H new ATOM 0 HG LEU X 21 -6.477 6.828 3.018 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -4.496 8.299 3.297 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -4.171 6.661 3.914 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -3.520 7.164 2.336 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -6.028 8.625 1.359 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -5.058 7.488 0.393 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -6.807 7.223 0.588 1.00 0.00 H new ATOM 349 N ALA X 22 -7.826 4.472 0.117 1.00 0.00 N ATOM 350 CA ALA X 22 -8.905 4.791 -0.866 1.00 0.00 C ATOM 351 C ALA X 22 -9.610 3.484 -1.269 1.00 0.00 C ATOM 352 O ALA X 22 -9.852 3.230 -2.437 1.00 0.00 O ATOM 353 CB ALA X 22 -8.183 5.436 -2.054 1.00 0.00 C ATOM 0 H ALA X 22 -7.059 3.917 -0.263 1.00 0.00 H new ATOM 0 HA ALA X 22 -9.670 5.459 -0.471 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -8.910 5.700 -2.822 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -7.665 6.335 -1.720 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -7.460 4.732 -2.466 1.00 0.00 H new