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 10.265 -4.630 0.448 1.00 0.00 N ATOM 125 CA ALA X 9 8.997 -5.154 1.048 1.00 0.00 C ATOM 126 C ALA X 9 8.130 -3.976 1.509 1.00 0.00 C ATOM 127 O ALA X 9 6.925 -3.983 1.344 1.00 0.00 O ATOM 128 CB ALA X 9 9.416 -6.025 2.237 1.00 0.00 C ATOM 0 HA ALA X 9 8.411 -5.734 0.335 1.00 0.00 H new ATOM 0 HB1 ALA X 9 8.528 -6.437 2.717 1.00 0.00 H new ATOM 0 HB2 ALA X 9 10.050 -6.839 1.886 1.00 0.00 H new ATOM 0 HB3 ALA X 9 9.969 -5.419 2.955 1.00 0.00 H new ATOM 134 N LEU X 10 8.753 -2.967 2.073 1.00 0.00 N ATOM 135 CA LEU X 10 8.004 -1.756 2.551 1.00 0.00 C ATOM 136 C LEU X 10 7.326 -1.058 1.365 1.00 0.00 C ATOM 137 O LEU X 10 6.213 -0.580 1.477 1.00 0.00 O ATOM 138 CB LEU X 10 9.052 -0.827 3.184 1.00 0.00 C ATOM 139 CG LEU X 10 8.676 -0.484 4.634 1.00 0.00 C ATOM 140 CD1 LEU X 10 7.279 0.147 4.694 1.00 0.00 C ATOM 141 CD2 LEU X 10 8.698 -1.757 5.486 1.00 0.00 C ATOM 0 H LEU X 10 9.761 -2.930 2.225 1.00 0.00 H new ATOM 0 HA LEU X 10 7.226 -2.023 3.267 1.00 0.00 H new ATOM 0 HB2 LEU X 10 10.030 -1.307 3.162 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.133 0.089 2.599 1.00 0.00 H new ATOM 0 HG LEU X 10 9.401 0.231 5.022 1.00 0.00 H new ATOM 0 HD11 LEU X 10 7.030 0.383 5.729 1.00 0.00 H new ATOM 0 HD12 LEU X 10 7.267 1.061 4.100 1.00 0.00 H new ATOM 0 HD13 LEU X 10 6.546 -0.554 4.296 1.00 0.00 H new ATOM 0 HD21 LEU X 10 8.431 -1.512 6.514 1.00 0.00 H new ATOM 0 HD22 LEU X 10 7.981 -2.475 5.087 1.00 0.00 H new ATOM 0 HD23 LEU X 10 9.697 -2.192 5.465 1.00 0.00 H new ATOM 153 N TYR X 11 7.993 -1.006 0.235 1.00 0.00 N ATOM 154 CA TYR X 11 7.404 -0.348 -0.975 1.00 0.00 C ATOM 155 C TYR X 11 6.450 -1.299 -1.728 1.00 0.00 C ATOM 156 O TYR X 11 5.903 -0.933 -2.752 1.00 0.00 O ATOM 157 CB TYR X 11 8.608 0.048 -1.842 1.00 0.00 C ATOM 158 CG TYR X 11 9.156 1.382 -1.380 1.00 0.00 C ATOM 159 CD1 TYR X 11 9.719 1.510 -0.101 1.00 0.00 C ATOM 160 CD2 TYR X 11 9.101 2.493 -2.229 1.00 0.00 C ATOM 161 CE1 TYR X 11 10.225 2.741 0.325 1.00 0.00 C ATOM 162 CE2 TYR X 11 9.608 3.725 -1.801 1.00 0.00 C ATOM 163 CZ TYR X 11 10.170 3.850 -0.525 1.00 0.00 C ATOM 164 OH TYR X 11 10.669 5.067 -0.107 1.00 0.00 O ATOM 0 H TYR X 11 8.926 -1.394 0.099 1.00 0.00 H new ATOM 0 HA TYR X 11 6.797 0.518 -0.709 1.00 0.00 H new ATOM 0 HB2 TYR X 11 9.382 -0.716 -1.776 1.00 0.00 H new ATOM 0 HB3 TYR X 11 8.310 0.110 -2.889 1.00 0.00 H new ATOM 0 HD1 TYR X 11 9.761 0.654 0.556 1.00 0.00 H new ATOM 0 HD2 TYR X 11 8.668 2.400 -3.214 1.00 0.00 H new ATOM 0 HE1 TYR X 11 10.658 2.836 1.310 1.00 0.00 H new ATOM 0 HE2 TYR X 11 9.566 4.582 -2.457 1.00 0.00 H new ATOM 0 HH TYR X 11 10.553 5.730 -0.819 1.00 0.00 H new ATOM 174 N GLY X 12 6.242 -2.501 -1.233 1.00 0.00 N ATOM 175 CA GLY X 12 5.324 -3.474 -1.904 1.00 0.00 C ATOM 176 C GLY X 12 3.970 -3.480 -1.180 1.00 0.00 C ATOM 177 O GLY X 12 2.930 -3.548 -1.808 1.00 0.00 O ATOM 0 H GLY X 12 6.678 -2.850 -0.380 1.00 0.00 H new ATOM 0 HA2 GLY X 12 5.188 -3.201 -2.950 1.00 0.00 H new ATOM 0 HA3 GLY X 12 5.761 -4.472 -1.890 1.00 0.00 H new ATOM 181 N VAL X 13 3.979 -3.406 0.133 1.00 0.00 N ATOM 182 CA VAL X 13 2.692 -3.402 0.908 1.00 0.00 C ATOM 183 C VAL X 13 2.048 -2.005 0.903 1.00 0.00 C ATOM 184 O VAL X 13 0.845 -1.881 1.032 1.00 0.00 O ATOM 185 CB VAL X 13 3.026 -3.857 2.345 1.00 0.00 C ATOM 186 CG1 VAL X 13 3.708 -5.229 2.324 1.00 0.00 C ATOM 187 CG2 VAL X 13 3.954 -2.850 3.042 1.00 0.00 C ATOM 0 H VAL X 13 4.823 -3.348 0.702 1.00 0.00 H new ATOM 0 HA VAL X 13 1.968 -4.078 0.453 1.00 0.00 H new ATOM 0 HB VAL X 13 2.089 -3.919 2.898 1.00 0.00 H new ATOM 0 HG11 VAL X 13 3.938 -5.537 3.344 1.00 0.00 H new ATOM 0 HG12 VAL X 13 3.041 -5.960 1.866 1.00 0.00 H new ATOM 0 HG13 VAL X 13 4.631 -5.168 1.747 1.00 0.00 H new ATOM 0 HG21 VAL X 13 4.173 -3.196 4.052 1.00 0.00 H new ATOM 0 HG22 VAL X 13 4.883 -2.762 2.479 1.00 0.00 H new ATOM 0 HG23 VAL X 13 3.465 -1.877 3.089 1.00 0.00 H new ATOM 197 N TRP X 14 2.841 -0.967 0.755 1.00 0.00 N ATOM 198 CA TRP X 14 2.305 0.438 0.737 1.00 0.00 C ATOM 199 C TRP X 14 1.277 0.654 -0.392 1.00 0.00 C ATOM 200 O TRP X 14 0.196 1.143 -0.122 1.00 0.00 O ATOM 201 CB TRP X 14 3.523 1.354 0.536 1.00 0.00 C ATOM 202 CG TRP X 14 3.117 2.800 0.588 1.00 0.00 C ATOM 203 CD1 TRP X 14 3.664 3.772 -0.175 1.00 0.00 C ATOM 204 CD2 TRP X 14 2.103 3.455 1.416 1.00 0.00 C ATOM 205 NE1 TRP X 14 3.058 4.977 0.126 1.00 0.00 N ATOM 206 CE2 TRP X 14 2.091 4.836 1.099 1.00 0.00 C ATOM 207 CE3 TRP X 14 1.205 2.998 2.398 1.00 0.00 C ATOM 208 CZ2 TRP X 14 1.220 5.725 1.733 1.00 0.00 C ATOM 209 CZ3 TRP X 14 0.329 3.889 3.035 1.00 0.00 C ATOM 210 CH2 TRP X 14 0.337 5.249 2.705 1.00 0.00 C ATOM 0 H TRP X 14 3.853 -1.034 0.644 1.00 0.00 H new ATOM 0 HA TRP X 14 1.778 0.655 1.666 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.267 1.152 1.307 1.00 0.00 H new ATOM 0 HB3 TRP X 14 3.992 1.138 -0.424 1.00 0.00 H new ATOM 0 HD1 TRP X 14 4.449 3.630 -0.903 1.00 0.00 H new ATOM 0 HE1 TRP X 14 3.297 5.864 -0.318 1.00 0.00 H new ATOM 0 HE3 TRP X 14 1.190 1.951 2.664 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 1.229 6.773 1.473 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 -0.356 3.523 3.785 1.00 0.00 H new ATOM 0 HH2 TRP X 14 -0.339 5.930 3.201 1.00 0.00 H new ATOM 221 N PRO X 15 1.628 0.297 -1.615 1.00 0.00 N ATOM 222 CA PRO X 15 0.691 0.480 -2.762 1.00 0.00 C ATOM 223 C PRO X 15 -0.561 -0.395 -2.602 1.00 0.00 C ATOM 224 O PRO X 15 -1.620 -0.028 -3.076 1.00 0.00 O ATOM 225 CB PRO X 15 1.533 0.112 -3.984 1.00 0.00 C ATOM 226 CG PRO X 15 2.598 -0.785 -3.454 1.00 0.00 C ATOM 227 CD PRO X 15 2.896 -0.310 -2.058 1.00 0.00 C ATOM 0 HA PRO X 15 0.296 1.493 -2.842 1.00 0.00 H new ATOM 0 HB2 PRO X 15 0.932 -0.391 -4.742 1.00 0.00 H new ATOM 0 HB3 PRO X 15 1.959 0.999 -4.453 1.00 0.00 H new ATOM 0 HG2 PRO X 15 2.265 -1.823 -3.448 1.00 0.00 H new ATOM 0 HG3 PRO X 15 3.490 -0.740 -4.079 1.00 0.00 H new ATOM 0 HD2 PRO X 15 3.193 -1.134 -1.410 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.711 0.413 -2.047 1.00 0.00 H new ATOM 235 N LEU X 16 -0.465 -1.523 -1.928 1.00 0.00 N ATOM 236 CA LEU X 16 -1.675 -2.384 -1.732 1.00 0.00 C ATOM 237 C LEU X 16 -2.610 -1.661 -0.763 1.00 0.00 C ATOM 238 O LEU X 16 -3.803 -1.581 -0.984 1.00 0.00 O ATOM 239 CB LEU X 16 -1.181 -3.715 -1.150 1.00 0.00 C ATOM 240 CG LEU X 16 -1.828 -4.886 -1.899 1.00 0.00 C ATOM 241 CD1 LEU X 16 -1.240 -4.997 -3.309 1.00 0.00 C ATOM 242 CD2 LEU X 16 -1.560 -6.187 -1.137 1.00 0.00 C ATOM 0 H LEU X 16 0.394 -1.880 -1.509 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.218 -2.573 -2.658 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.096 -3.776 -1.230 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.426 -3.771 -0.089 1.00 0.00 H new ATOM 0 HG LEU X 16 -2.902 -4.713 -1.971 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -1.706 -5.832 -3.833 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -1.430 -4.074 -3.856 1.00 0.00 H new ATOM 0 HD13 LEU X 16 -0.165 -5.165 -3.243 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -2.019 -7.021 -1.668 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -0.485 -6.351 -1.064 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -1.985 -6.116 -0.136 1.00 0.00 H new ATOM 254 N LEU X 17 -2.052 -1.113 0.289 1.00 0.00 N ATOM 255 CA LEU X 17 -2.868 -0.351 1.285 1.00 0.00 C ATOM 256 C LEU X 17 -3.371 0.922 0.596 1.00 0.00 C ATOM 257 O LEU X 17 -4.492 1.343 0.802 1.00 0.00 O ATOM 258 CB LEU X 17 -1.929 -0.024 2.456 1.00 0.00 C ATOM 259 CG LEU X 17 -2.577 -0.440 3.780 1.00 0.00 C ATOM 260 CD1 LEU X 17 -2.529 -1.963 3.930 1.00 0.00 C ATOM 261 CD2 LEU X 17 -1.817 0.208 4.941 1.00 0.00 C ATOM 0 H LEU X 17 -1.056 -1.162 0.502 1.00 0.00 H new ATOM 0 HA LEU X 17 -3.730 -0.907 1.653 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -0.980 -0.544 2.327 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -1.709 1.043 2.469 1.00 0.00 H new ATOM 0 HG LEU X 17 -3.616 -0.112 3.789 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -2.992 -2.250 4.874 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -3.069 -2.427 3.105 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -1.492 -2.297 3.918 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -2.276 -0.086 5.885 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -0.778 -0.121 4.924 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -1.856 1.293 4.841 1.00 0.00 H new ATOM 273 N LEU X 18 -2.540 1.507 -0.241 1.00 0.00 N ATOM 274 CA LEU X 18 -2.933 2.738 -0.997 1.00 0.00 C ATOM 275 C LEU X 18 -4.145 2.372 -1.864 1.00 0.00 C ATOM 276 O LEU X 18 -5.115 3.103 -1.924 1.00 0.00 O ATOM 277 CB LEU X 18 -1.728 3.095 -1.880 1.00 0.00 C ATOM 278 CG LEU X 18 -0.729 3.973 -1.115 1.00 0.00 C ATOM 279 CD1 LEU X 18 0.546 4.143 -1.947 1.00 0.00 C ATOM 280 CD2 LEU X 18 -1.336 5.354 -0.849 1.00 0.00 C ATOM 0 H LEU X 18 -1.594 1.176 -0.432 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.194 3.578 -0.353 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.234 2.183 -2.215 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.069 3.619 -2.773 1.00 0.00 H new ATOM 0 HG LEU X 18 -0.494 3.492 -0.166 1.00 0.00 H new ATOM 0 HD11 LEU X 18 1.255 4.767 -1.403 1.00 0.00 H new ATOM 0 HD12 LEU X 18 0.991 3.166 -2.134 1.00 0.00 H new ATOM 0 HD13 LEU X 18 0.300 4.617 -2.897 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.618 5.968 -0.306 1.00 0.00 H new ATOM 0 HD22 LEU X 18 -1.579 5.833 -1.797 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -2.243 5.244 -0.255 1.00 0.00 H new ATOM 292 N LEU X 19 -4.088 1.222 -2.514 1.00 0.00 N ATOM 293 CA LEU X 19 -5.227 0.755 -3.368 1.00 0.00 C ATOM 294 C LEU X 19 -6.427 0.484 -2.459 1.00 0.00 C ATOM 295 O LEU X 19 -7.540 0.890 -2.737 1.00 0.00 O ATOM 296 CB LEU X 19 -4.746 -0.548 -4.021 1.00 0.00 C ATOM 297 CG LEU X 19 -5.427 -0.741 -5.380 1.00 0.00 C ATOM 298 CD1 LEU X 19 -4.554 -1.629 -6.269 1.00 0.00 C ATOM 299 CD2 LEU X 19 -6.789 -1.413 -5.178 1.00 0.00 C ATOM 0 H LEU X 19 -3.291 0.586 -2.485 1.00 0.00 H new ATOM 0 HA LEU X 19 -5.522 1.484 -4.122 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -3.664 -0.522 -4.149 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -4.970 -1.394 -3.371 1.00 0.00 H new ATOM 0 HG LEU X 19 -5.564 0.230 -5.856 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -5.039 -1.766 -7.235 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -3.583 -1.156 -6.414 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -4.417 -2.599 -5.791 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -7.274 -1.550 -6.145 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -6.649 -2.383 -4.701 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -7.415 -0.784 -4.544 1.00 0.00 H new ATOM 311 N LEU X 20 -6.174 -0.196 -1.368 1.00 0.00 N ATOM 312 CA LEU X 20 -7.247 -0.529 -0.372 1.00 0.00 C ATOM 313 C LEU X 20 -7.888 0.760 0.169 1.00 0.00 C ATOM 314 O LEU X 20 -9.080 0.807 0.406 1.00 0.00 O ATOM 315 CB LEU X 20 -6.537 -1.286 0.758 1.00 0.00 C ATOM 316 CG LEU X 20 -6.814 -2.788 0.640 1.00 0.00 C ATOM 317 CD1 LEU X 20 -5.775 -3.567 1.449 1.00 0.00 C ATOM 318 CD2 LEU X 20 -8.213 -3.094 1.183 1.00 0.00 C ATOM 0 H LEU X 20 -5.248 -0.543 -1.118 1.00 0.00 H new ATOM 0 HA LEU X 20 -8.045 -1.123 -0.818 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -5.464 -1.101 0.712 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -6.882 -0.919 1.725 1.00 0.00 H new ATOM 0 HG LEU X 20 -6.756 -3.084 -0.407 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -5.974 -4.635 1.364 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -4.778 -3.352 1.064 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -5.832 -3.270 2.496 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -8.410 -4.163 1.099 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -8.270 -2.796 2.230 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -8.956 -2.542 0.607 1.00 0.00 H new ATOM 330 N LEU X 21 -7.100 1.796 0.361 1.00 0.00 N ATOM 331 CA LEU X 21 -7.641 3.095 0.883 1.00 0.00 C ATOM 332 C LEU X 21 -8.662 3.709 -0.090 1.00 0.00 C ATOM 333 O LEU X 21 -9.521 4.469 0.318 1.00 0.00 O ATOM 334 CB LEU X 21 -6.423 4.012 1.051 1.00 0.00 C ATOM 335 CG LEU X 21 -6.730 5.097 2.089 1.00 0.00 C ATOM 336 CD1 LEU X 21 -6.368 4.591 3.488 1.00 0.00 C ATOM 337 CD2 LEU X 21 -5.910 6.351 1.777 1.00 0.00 C ATOM 0 H LEU X 21 -6.097 1.796 0.176 1.00 0.00 H new ATOM 0 HA LEU X 21 -8.172 2.953 1.824 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -5.558 3.429 1.366 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -6.167 4.471 0.096 1.00 0.00 H new ATOM 0 HG LEU X 21 -7.793 5.336 2.053 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -6.588 5.365 4.223 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -6.952 3.699 3.715 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -5.306 4.348 3.523 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -6.129 7.122 2.516 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -4.848 6.109 1.810 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -6.168 6.717 0.783 1.00 0.00 H new ATOM 349 N ALA X 22 -8.576 3.386 -1.358 1.00 0.00 N ATOM 350 CA ALA X 22 -9.541 3.943 -2.363 1.00 0.00 C ATOM 351 C ALA X 22 -10.543 2.873 -2.839 1.00 0.00 C ATOM 352 O ALA X 22 -11.170 3.032 -3.872 1.00 0.00 O ATOM 353 CB ALA X 22 -8.671 4.430 -3.526 1.00 0.00 C ATOM 0 H ALA X 22 -7.874 2.755 -1.744 1.00 0.00 H new ATOM 0 HA ALA X 22 -10.143 4.745 -1.936 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -9.307 4.852 -4.304 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -7.980 5.193 -3.168 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -8.107 3.592 -3.934 1.00 0.00 H new