USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 78 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 : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 170 N ALA A 11 -12.427 0.913 3.000 1.00 62.43 N ATOM 171 CA ALA A 11 -13.601 0.064 2.880 1.00 51.34 C ATOM 172 C ALA A 11 -14.455 0.203 4.142 1.00 31.44 C ATOM 173 O ALA A 11 -15.668 0.391 4.057 1.00 51.04 O ATOM 174 CB ALA A 11 -13.163 -1.380 2.628 1.00 34.10 C ATOM 0 HA ALA A 11 -14.213 0.371 2.032 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -14.043 -2.017 2.538 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -12.584 -1.429 1.706 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -12.549 -1.725 3.460 1.00 34.10 H new ATOM 180 N ILE A 12 -13.789 0.104 5.284 1.00 10.41 N ATOM 181 CA ILE A 12 -14.473 0.215 6.561 1.00 0.11 C ATOM 182 C ILE A 12 -14.932 1.660 6.765 1.00 73.14 C ATOM 183 O ILE A 12 -16.036 1.903 7.250 1.00 4.51 O ATOM 184 CB ILE A 12 -13.587 -0.314 7.690 1.00 54.43 C ATOM 185 CG1 ILE A 12 -14.313 -0.244 9.036 1.00 15.21 C ATOM 186 CG2 ILE A 12 -12.245 0.419 7.724 1.00 35.32 C ATOM 187 CD1 ILE A 12 -14.071 1.102 9.719 1.00 12.32 C ATOM 0 H ILE A 12 -12.783 -0.052 5.351 1.00 10.41 H new ATOM 0 HA ILE A 12 -15.367 -0.408 6.570 1.00 0.11 H new ATOM 0 HB ILE A 12 -13.375 -1.365 7.493 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -15.382 -0.392 8.885 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -13.968 -1.051 9.682 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -11.635 0.023 8.536 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -11.727 0.273 6.776 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -12.416 1.484 7.884 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -14.598 1.126 10.673 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -13.003 1.236 9.891 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -14.440 1.905 9.081 1.00 12.32 H new ATOM 199 N GLY A 13 -14.060 2.583 6.384 1.00 42.02 N ATOM 200 CA GLY A 13 -14.361 3.998 6.519 1.00 33.53 C ATOM 201 C GLY A 13 -15.559 4.389 5.651 1.00 10.52 C ATOM 202 O GLY A 13 -16.281 5.332 5.972 1.00 23.01 O ATOM 0 H GLY A 13 -13.145 2.378 5.982 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -14.572 4.231 7.563 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -13.491 4.588 6.231 1.00 33.53 H new ATOM 206 N TYR A 14 -15.735 3.643 4.570 1.00 14.02 N ATOM 207 CA TYR A 14 -16.833 3.900 3.655 1.00 70.43 C ATOM 208 C TYR A 14 -18.170 3.486 4.272 1.00 14.24 C ATOM 209 O TYR A 14 -19.135 4.248 4.241 1.00 60.31 O ATOM 210 CB TYR A 14 -16.564 3.035 2.421 1.00 14.31 C ATOM 211 CG TYR A 14 -17.816 2.711 1.604 1.00 4.42 C ATOM 212 CD1 TYR A 14 -18.297 3.622 0.686 1.00 41.55 C ATOM 213 CD2 TYR A 14 -18.466 1.506 1.785 1.00 53.34 C ATOM 214 CE1 TYR A 14 -19.475 3.317 -0.083 1.00 55.51 C ATOM 215 CE2 TYR A 14 -19.644 1.201 1.016 1.00 41.30 C ATOM 216 CZ TYR A 14 -20.091 2.122 0.120 1.00 42.45 C ATOM 217 OH TYR A 14 -21.204 1.834 -0.606 1.00 60.40 O ATOM 0 H TYR A 14 -15.135 2.861 4.308 1.00 14.02 H new ATOM 0 HA TYR A 14 -16.894 4.962 3.417 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -15.847 3.548 1.780 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -16.098 2.102 2.738 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -17.789 4.565 0.544 1.00 41.55 H new ATOM 0 HD2 TYR A 14 -18.090 0.792 2.504 1.00 53.34 H new ATOM 0 HE1 TYR A 14 -19.861 4.022 -0.805 1.00 55.51 H new ATOM 0 HE2 TYR A 14 -20.161 0.262 1.147 1.00 41.30 H new ATOM 0 HH TYR A 14 -21.537 0.947 -0.357 1.00 60.40 H new ATOM 227 N ALA A 15 -18.184 2.278 4.817 1.00 33.33 N ATOM 228 CA ALA A 15 -19.387 1.753 5.441 1.00 61.23 C ATOM 229 C ALA A 15 -19.701 2.567 6.699 1.00 51.23 C ATOM 230 O ALA A 15 -20.824 3.036 6.875 1.00 13.42 O ATOM 231 CB ALA A 15 -19.199 0.265 5.742 1.00 42.44 C ATOM 0 H ALA A 15 -17.382 1.648 4.839 1.00 33.33 H new ATOM 0 HA ALA A 15 -20.239 1.844 4.768 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -20.101 -0.128 6.210 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -19.008 -0.273 4.813 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -18.354 0.134 6.417 1.00 42.44 H new ATOM 237 N PHE A 16 -18.688 2.708 7.542 1.00 72.32 N ATOM 238 CA PHE A 16 -18.842 3.457 8.778 1.00 10.04 C ATOM 239 C PHE A 16 -19.120 4.934 8.493 1.00 61.43 C ATOM 240 O PHE A 16 -20.113 5.484 8.966 1.00 11.24 O ATOM 241 CB PHE A 16 -17.521 3.337 9.540 1.00 75.50 C ATOM 242 CG PHE A 16 -17.688 3.179 11.053 1.00 65.01 C ATOM 243 CD1 PHE A 16 -18.446 4.068 11.750 1.00 14.42 C ATOM 244 CD2 PHE A 16 -17.079 2.150 11.702 1.00 2.10 C ATOM 245 CE1 PHE A 16 -18.601 3.923 13.154 1.00 32.25 C ATOM 246 CE2 PHE A 16 -17.234 2.004 13.105 1.00 4.54 C ATOM 247 CZ PHE A 16 -17.991 2.893 13.801 1.00 75.03 C ATOM 0 H PHE A 16 -17.758 2.316 7.393 1.00 72.32 H new ATOM 0 HA PHE A 16 -19.680 3.061 9.351 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -16.967 2.481 9.154 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -16.917 4.223 9.342 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -18.930 4.885 11.235 1.00 14.42 H new ATOM 0 HD2 PHE A 16 -16.477 1.444 11.149 1.00 2.10 H new ATOM 0 HE1 PHE A 16 -19.202 4.629 13.708 1.00 32.25 H new ATOM 0 HE2 PHE A 16 -16.751 1.187 13.620 1.00 4.54 H new ATOM 0 HZ PHE A 16 -18.108 2.782 14.869 1.00 75.03 H new ATOM 257 N GLY A 17 -18.226 5.534 7.721 1.00 31.25 N ATOM 258 CA GLY A 17 -18.362 6.937 7.368 1.00 1.51 C ATOM 259 C GLY A 17 -19.675 7.189 6.622 1.00 71.55 C ATOM 260 O GLY A 17 -20.162 8.317 6.582 1.00 12.31 O ATOM 0 H GLY A 17 -17.404 5.074 7.330 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -18.329 7.548 8.270 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -17.521 7.242 6.745 1.00 1.51 H new ATOM 264 N ALA A 18 -20.208 6.120 6.051 1.00 10.12 N ATOM 265 CA ALA A 18 -21.454 6.210 5.309 1.00 31.33 C ATOM 266 C ALA A 18 -22.612 6.407 6.289 1.00 53.22 C ATOM 267 O ALA A 18 -23.413 7.328 6.132 1.00 31.25 O ATOM 268 CB ALA A 18 -21.627 4.960 4.445 1.00 62.04 C ATOM 0 H ALA A 18 -19.800 5.186 6.087 1.00 10.12 H new ATOM 0 HA ALA A 18 -21.440 7.069 4.638 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -22.562 5.029 3.889 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -20.794 4.883 3.746 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -21.648 4.077 5.083 1.00 62.04 H new ATOM 274 N VAL A 19 -22.665 5.527 7.278 1.00 75.24 N ATOM 275 CA VAL A 19 -23.712 5.592 8.283 1.00 21.44 C ATOM 276 C VAL A 19 -23.509 6.840 9.146 1.00 20.13 C ATOM 277 O VAL A 19 -24.476 7.452 9.595 1.00 40.13 O ATOM 278 CB VAL A 19 -23.736 4.298 9.099 1.00 35.54 C ATOM 279 CG1 VAL A 19 -24.121 3.104 8.223 1.00 33.10 C ATOM 280 CG2 VAL A 19 -22.392 4.061 9.790 1.00 4.32 C ATOM 0 H VAL A 19 -21.999 4.765 7.405 1.00 75.24 H new ATOM 0 HA VAL A 19 -24.690 5.680 7.810 1.00 21.44 H new ATOM 0 HB VAL A 19 -24.496 4.404 9.873 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -24.130 2.197 8.828 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -25.112 3.268 7.799 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -23.395 2.995 7.417 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -22.436 3.135 10.363 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -21.605 3.986 9.039 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -22.176 4.893 10.460 1.00 4.32 H new ATOM 290 N GLU A 20 -22.244 7.178 9.351 1.00 53.44 N ATOM 291 CA GLU A 20 -21.901 8.341 10.151 1.00 24.40 C ATOM 292 C GLU A 20 -22.317 9.624 9.429 1.00 34.13 C ATOM 293 O GLU A 20 -22.653 10.619 10.068 1.00 2.22 O ATOM 294 CB GLU A 20 -20.408 8.358 10.482 1.00 23.33 C ATOM 295 CG GLU A 20 -20.041 7.205 11.419 1.00 70.53 C ATOM 296 CD GLU A 20 -20.328 7.570 12.876 1.00 11.13 C ATOM 297 OE1 GLU A 20 -19.954 8.662 13.327 1.00 71.23 O ATOM 298 OE2 GLU A 20 -20.967 6.672 13.548 1.00 34.11 O ATOM 0 H GLU A 20 -21.445 6.667 8.977 1.00 53.44 H new ATOM 0 HA GLU A 20 -22.448 8.284 11.092 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -19.827 8.283 9.563 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -20.146 9.308 10.948 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -20.607 6.315 11.145 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -18.985 6.959 11.303 1.00 70.53 H new ATOM 306 N ARG A 21 -22.281 9.559 8.105 1.00 31.12 N ATOM 307 CA ARG A 21 -22.650 10.704 7.289 1.00 13.02 C ATOM 308 C ARG A 21 -24.161 10.936 7.355 1.00 41.42 C ATOM 309 O ARG A 21 -24.610 12.071 7.510 1.00 24.24 O ATOM 310 CB ARG A 21 -22.236 10.496 5.832 1.00 43.11 C ATOM 311 CG ARG A 21 -21.230 11.563 5.391 1.00 43.42 C ATOM 312 CD ARG A 21 -20.173 10.967 4.458 1.00 4.14 C ATOM 313 NE ARG A 21 -20.827 10.327 3.295 1.00 25.42 N ATOM 314 CZ ARG A 21 -21.180 10.985 2.170 1.00 62.14 C ATOM 315 NH1 ARG A 21 -20.944 12.308 2.047 1.00 72.23 N ATOM 316 NH2 ARG A 21 -21.760 10.314 1.191 1.00 31.42 N ATOM 0 H ARG A 21 -22.002 8.732 7.578 1.00 31.12 H new ATOM 0 HA ARG A 21 -22.127 11.576 7.683 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -21.797 9.505 5.713 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -23.117 10.534 5.191 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -21.753 12.374 4.883 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -20.745 11.995 6.266 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -19.493 11.749 4.119 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -19.572 10.234 4.997 1.00 4.14 H new ATOM 0 HE ARG A 21 -21.023 9.327 3.346 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -20.496 12.819 2.807 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -21.214 12.797 1.194 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -21.935 9.314 1.292 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -22.033 10.796 0.334 1.00 31.42 H new