USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 112 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 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 153 N TYR A 10 18.139 -1.898 5.574 1.00 63.41 N ATOM 154 CA TYR A 10 18.751 -2.514 4.403 1.00 65.43 C ATOM 155 C TYR A 10 19.712 -1.547 3.718 1.00 53.15 C ATOM 156 O TYR A 10 20.908 -1.815 3.609 1.00 11.31 O ATOM 157 CB TYR A 10 17.674 -2.965 3.416 1.00 75.34 C ATOM 158 CG TYR A 10 17.033 -4.285 3.780 1.00 33.41 C ATOM 159 CD1 TYR A 10 16.246 -4.407 4.919 1.00 1.01 C ATOM 160 CD2 TYR A 10 17.214 -5.411 2.986 1.00 24.24 C ATOM 161 CE1 TYR A 10 15.659 -5.611 5.257 1.00 61.24 C ATOM 162 CE2 TYR A 10 16.630 -6.619 3.315 1.00 1.14 C ATOM 163 CZ TYR A 10 15.854 -6.714 4.451 1.00 13.04 C ATOM 164 OH TYR A 10 15.271 -7.916 4.783 1.00 1.33 O ATOM 0 HA TYR A 10 19.316 -3.384 4.736 1.00 65.43 H new ATOM 0 HB2 TYR A 10 16.901 -2.199 3.360 1.00 75.34 H new ATOM 0 HB3 TYR A 10 18.115 -3.047 2.422 1.00 75.34 H new ATOM 0 HD1 TYR A 10 16.091 -3.545 5.551 1.00 1.01 H new ATOM 0 HD2 TYR A 10 17.822 -5.341 2.096 1.00 24.24 H new ATOM 0 HE1 TYR A 10 15.051 -5.689 6.146 1.00 61.24 H new ATOM 0 HE2 TYR A 10 16.780 -7.484 2.686 1.00 1.14 H new ATOM 0 HH TYR A 10 15.506 -8.590 4.112 1.00 1.33 H new ATOM 174 N ALA A 11 19.178 -0.420 3.257 1.00 32.32 N ATOM 175 CA ALA A 11 19.986 0.589 2.585 1.00 42.21 C ATOM 176 C ALA A 11 20.909 1.299 3.570 1.00 15.30 C ATOM 177 O ALA A 11 22.112 1.414 3.336 1.00 70.23 O ATOM 178 CB ALA A 11 19.092 1.596 1.877 1.00 73.02 C ATOM 0 H ALA A 11 18.189 -0.184 3.337 1.00 32.32 H new ATOM 0 HA ALA A 11 20.607 0.086 1.843 1.00 42.21 H new ATOM 0 HB1 ALA A 11 19.709 2.344 1.379 1.00 73.02 H new ATOM 0 HB2 ALA A 11 18.479 1.081 1.137 1.00 73.02 H new ATOM 0 HB3 ALA A 11 18.446 2.085 2.606 1.00 73.02 H new ATOM 184 N ILE A 12 20.337 1.775 4.671 1.00 31.42 N ATOM 185 CA ILE A 12 21.109 2.473 5.692 1.00 53.15 C ATOM 186 C ILE A 12 22.293 1.633 6.156 1.00 22.32 C ATOM 187 O ILE A 12 23.431 2.100 6.173 1.00 10.33 O ATOM 188 CB ILE A 12 20.238 2.830 6.910 1.00 14.33 C ATOM 189 CG1 ILE A 12 19.063 3.714 6.484 1.00 24.10 C ATOM 190 CG2 ILE A 12 21.074 3.528 7.973 1.00 72.41 C ATOM 191 CD1 ILE A 12 17.720 3.203 6.955 1.00 21.44 C ATOM 0 H ILE A 12 19.342 1.690 4.879 1.00 31.42 H new ATOM 0 HA ILE A 12 21.476 3.393 5.236 1.00 53.15 H new ATOM 0 HB ILE A 12 19.840 1.909 7.335 1.00 14.33 H new ATOM 0 HG12 ILE A 12 19.216 4.720 6.873 1.00 24.10 H new ATOM 0 HG13 ILE A 12 19.052 3.791 5.397 1.00 24.10 H new ATOM 0 HG21 ILE A 12 20.444 3.774 8.828 1.00 72.41 H new ATOM 0 HG22 ILE A 12 21.880 2.868 8.294 1.00 72.41 H new ATOM 0 HG23 ILE A 12 21.498 4.443 7.560 1.00 72.41 H new ATOM 0 HD11 ILE A 12 16.935 3.879 6.617 1.00 21.44 H new ATOM 0 HD12 ILE A 12 17.545 2.209 6.544 1.00 21.44 H new ATOM 0 HD13 ILE A 12 17.711 3.153 8.044 1.00 21.44 H new ATOM 203 N GLY A 13 22.017 0.387 6.531 1.00 4.23 N ATOM 204 CA GLY A 13 23.071 -0.500 6.989 1.00 14.05 C ATOM 205 C GLY A 13 24.088 -0.800 5.907 1.00 72.15 C ATOM 206 O GLY A 13 25.259 -1.047 6.196 1.00 34.42 O ATOM 0 H GLY A 13 21.083 -0.023 6.526 1.00 4.23 H new ATOM 0 HA2 GLY A 13 23.576 -0.048 7.843 1.00 14.05 H new ATOM 0 HA3 GLY A 13 22.630 -1.434 7.337 1.00 14.05 H new ATOM 210 N TYR A 14 23.641 -0.780 4.656 1.00 60.42 N ATOM 211 CA TYR A 14 24.520 -1.057 3.526 1.00 40.33 C ATOM 212 C TYR A 14 25.716 -0.109 3.521 1.00 34.11 C ATOM 213 O TYR A 14 26.865 -0.543 3.449 1.00 1.42 O ATOM 214 CB TYR A 14 23.750 -0.930 2.210 1.00 15.04 C ATOM 215 CG TYR A 14 24.435 -1.599 1.040 1.00 10.43 C ATOM 216 CD1 TYR A 14 25.423 -0.939 0.319 1.00 14.21 C ATOM 217 CD2 TYR A 14 24.095 -2.889 0.655 1.00 34.42 C ATOM 218 CE1 TYR A 14 26.051 -1.545 -0.751 1.00 62.42 C ATOM 219 CE2 TYR A 14 24.719 -3.504 -0.413 1.00 30.33 C ATOM 220 CZ TYR A 14 25.696 -2.828 -1.113 1.00 23.22 C ATOM 221 OH TYR A 14 26.320 -3.437 -2.178 1.00 54.31 O ATOM 0 H TYR A 14 22.675 -0.575 4.399 1.00 60.42 H new ATOM 0 HA TYR A 14 24.888 -2.078 3.627 1.00 40.33 H new ATOM 0 HB2 TYR A 14 22.758 -1.364 2.336 1.00 15.04 H new ATOM 0 HB3 TYR A 14 23.609 0.126 1.982 1.00 15.04 H new ATOM 0 HD1 TYR A 14 25.704 0.065 0.600 1.00 14.21 H new ATOM 0 HD2 TYR A 14 23.329 -3.421 1.200 1.00 34.42 H new ATOM 0 HE1 TYR A 14 26.816 -1.017 -1.301 1.00 62.42 H new ATOM 0 HE2 TYR A 14 24.443 -4.509 -0.698 1.00 30.33 H new ATOM 0 HH TYR A 14 25.955 -4.338 -2.300 1.00 54.31 H new ATOM 231 N ALA A 15 25.435 1.188 3.599 1.00 31.40 N ATOM 232 CA ALA A 15 26.486 2.198 3.607 1.00 73.43 C ATOM 233 C ALA A 15 27.300 2.133 4.894 1.00 24.42 C ATOM 234 O ALA A 15 28.516 2.328 4.882 1.00 12.31 O ATOM 235 CB ALA A 15 25.886 3.585 3.429 1.00 70.41 C ATOM 0 H ALA A 15 24.488 1.564 3.658 1.00 31.40 H new ATOM 0 HA ALA A 15 27.158 1.995 2.773 1.00 73.43 H new ATOM 0 HB1 ALA A 15 26.682 4.330 3.437 1.00 70.41 H new ATOM 0 HB2 ALA A 15 25.354 3.632 2.479 1.00 70.41 H new ATOM 0 HB3 ALA A 15 25.191 3.788 4.244 1.00 70.41 H new ATOM 241 N PHE A 16 26.623 1.857 6.004 1.00 43.20 N ATOM 242 CA PHE A 16 27.284 1.768 7.301 1.00 45.13 C ATOM 243 C PHE A 16 28.319 0.647 7.308 1.00 62.34 C ATOM 244 O PHE A 16 29.465 0.847 7.708 1.00 62.03 O ATOM 245 CB PHE A 16 26.254 1.534 8.407 1.00 21.53 C ATOM 246 CG PHE A 16 26.002 2.745 9.258 1.00 1.23 C ATOM 247 CD1 PHE A 16 27.036 3.340 9.964 1.00 73.22 C ATOM 248 CD2 PHE A 16 24.731 3.289 9.353 1.00 3.32 C ATOM 249 CE1 PHE A 16 26.807 4.455 10.748 1.00 43.24 C ATOM 250 CE2 PHE A 16 24.497 4.405 10.135 1.00 70.41 C ATOM 251 CZ PHE A 16 25.536 4.988 10.834 1.00 31.50 C ATOM 0 H PHE A 16 25.617 1.691 6.031 1.00 43.20 H new ATOM 0 HA PHE A 16 27.796 2.712 7.486 1.00 45.13 H new ATOM 0 HB2 PHE A 16 25.314 1.215 7.956 1.00 21.53 H new ATOM 0 HB3 PHE A 16 26.595 0.717 9.043 1.00 21.53 H new ATOM 0 HD1 PHE A 16 28.032 2.928 9.901 1.00 73.22 H new ATOM 0 HD2 PHE A 16 23.914 2.836 8.810 1.00 3.32 H new ATOM 0 HE1 PHE A 16 27.621 4.909 11.293 1.00 43.24 H new ATOM 0 HE2 PHE A 16 23.502 4.821 10.199 1.00 70.41 H new ATOM 0 HZ PHE A 16 25.355 5.859 11.446 1.00 31.50 H new ATOM 261 N GLY A 17 27.905 -0.536 6.862 1.00 41.42 N ATOM 262 CA GLY A 17 28.807 -1.672 6.826 1.00 72.15 C ATOM 263 C GLY A 17 30.042 -1.406 5.988 1.00 11.31 C ATOM 264 O GLY A 17 31.113 -1.946 6.261 1.00 63.12 O ATOM 0 H GLY A 17 26.961 -0.727 6.525 1.00 41.42 H new ATOM 0 HA2 GLY A 17 29.109 -1.924 7.842 1.00 72.15 H new ATOM 0 HA3 GLY A 17 28.280 -2.538 6.426 1.00 72.15 H new ATOM 268 N ALA A 18 29.892 -0.572 4.964 1.00 1.54 N ATOM 269 CA ALA A 18 31.004 -0.235 4.085 1.00 44.54 C ATOM 270 C ALA A 18 31.966 0.735 4.763 1.00 41.55 C ATOM 271 O ALA A 18 33.184 0.583 4.672 1.00 63.21 O ATOM 272 CB ALA A 18 30.486 0.357 2.782 1.00 64.21 C ATOM 0 H ALA A 18 29.011 -0.118 4.723 1.00 1.54 H new ATOM 0 HA ALA A 18 31.550 -1.152 3.863 1.00 44.54 H new ATOM 0 HB1 ALA A 18 31.327 0.604 2.135 1.00 64.21 H new ATOM 0 HB2 ALA A 18 29.845 -0.369 2.282 1.00 64.21 H new ATOM 0 HB3 ALA A 18 29.914 1.260 2.995 1.00 64.21 H new ATOM 278 N VAL A 19 31.411 1.734 5.442 1.00 41.44 N ATOM 279 CA VAL A 19 32.220 2.730 6.135 1.00 31.43 C ATOM 280 C VAL A 19 33.216 2.067 7.080 1.00 31.51 C ATOM 281 O VAL A 19 34.314 2.578 7.298 1.00 72.42 O ATOM 282 CB VAL A 19 31.341 3.707 6.938 1.00 53.25 C ATOM 283 CG1 VAL A 19 32.205 4.654 7.757 1.00 71.51 C ATOM 284 CG2 VAL A 19 30.421 4.483 6.007 1.00 62.15 C ATOM 0 H VAL A 19 30.404 1.875 5.527 1.00 41.44 H new ATOM 0 HA VAL A 19 32.762 3.285 5.370 1.00 31.43 H new ATOM 0 HB VAL A 19 30.723 3.131 7.626 1.00 53.25 H new ATOM 0 HG11 VAL A 19 31.566 5.337 8.317 1.00 71.51 H new ATOM 0 HG12 VAL A 19 32.818 4.079 8.451 1.00 71.51 H new ATOM 0 HG13 VAL A 19 32.850 5.226 7.090 1.00 71.51 H new ATOM 0 HG21 VAL A 19 29.807 5.169 6.591 1.00 62.15 H new ATOM 0 HG22 VAL A 19 31.019 5.049 5.293 1.00 62.15 H new ATOM 0 HG23 VAL A 19 29.777 3.787 5.469 1.00 62.15 H new ATOM 294 N GLU A 20 32.824 0.925 7.638 1.00 4.21 N ATOM 295 CA GLU A 20 33.684 0.192 8.560 1.00 11.33 C ATOM 296 C GLU A 20 34.793 -0.537 7.807 1.00 32.24 C ATOM 297 O GLU A 20 35.966 -0.447 8.169 1.00 22.10 O ATOM 298 CB GLU A 20 32.861 -0.809 9.373 1.00 14.24 C ATOM 299 CG GLU A 20 31.478 -0.300 9.746 1.00 3.31 C ATOM 300 CD GLU A 20 31.027 -0.782 11.111 1.00 23.11 C ATOM 301 OE1 GLU A 20 31.101 -2.003 11.362 1.00 22.41 O ATOM 302 OE2 GLU A 20 30.601 0.061 11.928 1.00 74.53 O ATOM 0 H GLU A 20 31.918 0.488 7.468 1.00 4.21 H new ATOM 0 HA GLU A 20 34.142 0.911 9.239 1.00 11.33 H new ATOM 0 HB2 GLU A 20 32.757 -1.731 8.801 1.00 14.24 H new ATOM 0 HB3 GLU A 20 33.405 -1.059 10.284 1.00 14.24 H new ATOM 0 HG2 GLU A 20 31.480 0.790 9.732 1.00 3.31 H new ATOM 0 HG3 GLU A 20 30.760 -0.627 8.994 1.00 3.31 H new ATOM 309 N ARG A 21 34.412 -1.260 6.759 1.00 11.21 N ATOM 310 CA ARG A 21 35.373 -2.006 5.956 1.00 33.41 C ATOM 311 C ARG A 21 36.432 -1.076 5.372 1.00 22.51 C ATOM 312 O ARG A 21 37.579 -1.474 5.173 1.00 65.34 O ATOM 313 CB ARG A 21 34.657 -2.753 4.829 1.00 53.21 C ATOM 314 CG ARG A 21 34.336 -4.200 5.164 1.00 25.32 C ATOM 315 CD ARG A 21 35.086 -5.162 4.255 1.00 0.41 C ATOM 316 NE ARG A 21 34.656 -6.544 4.447 1.00 21.10 N ATOM 317 CZ ARG A 21 35.018 -7.544 3.650 1.00 13.51 C ATOM 318 NH1 ARG A 21 35.812 -7.315 2.613 1.00 13.02 N ATOM 319 NH2 ARG A 21 34.585 -8.775 3.890 1.00 2.22 N ATOM 0 H ARG A 21 33.445 -1.345 6.446 1.00 11.21 H new ATOM 0 HA ARG A 21 35.867 -2.729 6.605 1.00 33.41 H new ATOM 0 HB2 ARG A 21 33.731 -2.231 4.590 1.00 53.21 H new ATOM 0 HB3 ARG A 21 35.279 -2.726 3.934 1.00 53.21 H new ATOM 0 HG2 ARG A 21 34.598 -4.401 6.203 1.00 25.32 H new ATOM 0 HG3 ARG A 21 33.263 -4.368 5.067 1.00 25.32 H new ATOM 0 HD2 ARG A 21 34.929 -4.875 3.215 1.00 0.41 H new ATOM 0 HD3 ARG A 21 36.156 -5.085 4.449 1.00 0.41 H new ATOM 0 HE ARG A 21 34.044 -6.753 5.236 1.00 21.10 H new ATOM 0 HH11 ARG A 21 36.146 -6.370 2.426 1.00 13.02 H new ATOM 0 HH12 ARG A 21 36.088 -8.084 2.003 1.00 13.02 H new ATOM 0 HH21 ARG A 21 33.974 -8.954 4.687 1.00 2.22 H new ATOM 0 HH22 ARG A 21 34.863 -9.542 3.278 1.00 2.22 H new ATOM 333 N ALA A 22 36.039 0.163 5.100 1.00 54.41 N ATOM 334 CA ALA A 22 36.954 1.150 4.540 1.00 22.04 C ATOM 335 C ALA A 22 38.183 1.323 5.426 1.00 23.23 C ATOM 336 O ALA A 22 39.317 1.267 4.950 1.00 22.41 O ATOM 337 CB ALA A 22 36.244 2.483 4.354 1.00 62.34 C ATOM 0 H ALA A 22 35.092 0.508 5.258 1.00 54.41 H new ATOM 0 HA ALA A 22 37.287 0.789 3.567 1.00 22.04 H new ATOM 0 HB1 ALA A 22 36.939 3.210 3.935 1.00 62.34 H new ATOM 0 HB2 ALA A 22 35.401 2.355 3.675 1.00 62.34 H new ATOM 0 HB3 ALA A 22 35.882 2.840 5.318 1.00 62.34 H new ATOM 343 N VAL A 23 37.951 1.534 6.718 1.00 1.20 N ATOM 344 CA VAL A 23 39.040 1.715 7.671 1.00 52.01 C ATOM 345 C VAL A 23 39.621 0.373 8.103 1.00 52.35 C ATOM 346 O VAL A 23 40.795 0.280 8.462 1.00 22.43 O ATOM 347 CB VAL A 23 38.570 2.485 8.920 1.00 65.51 C ATOM 348 CG1 VAL A 23 39.760 3.077 9.660 1.00 13.04 C ATOM 349 CG2 VAL A 23 37.577 3.570 8.534 1.00 2.22 C ATOM 0 H VAL A 23 37.019 1.584 7.129 1.00 1.20 H new ATOM 0 HA VAL A 23 39.811 2.295 7.164 1.00 52.01 H new ATOM 0 HB VAL A 23 38.067 1.787 9.589 1.00 65.51 H new ATOM 0 HG11 VAL A 23 39.409 3.617 10.539 1.00 13.04 H new ATOM 0 HG12 VAL A 23 40.431 2.276 9.970 1.00 13.04 H new ATOM 0 HG13 VAL A 23 40.293 3.763 9.002 1.00 13.04 H new ATOM 0 HG21 VAL A 23 37.255 4.104 9.428 1.00 2.22 H new ATOM 0 HG22 VAL A 23 38.051 4.269 7.845 1.00 2.22 H new ATOM 0 HG23 VAL A 23 36.711 3.116 8.052 1.00 2.22 H new ATOM 359 N LEU A 24 38.792 -0.664 8.064 1.00 13.11 N ATOM 360 CA LEU A 24 39.223 -2.003 8.451 1.00 51.21 C ATOM 361 C LEU A 24 40.452 -2.430 7.655 1.00 74.42 C ATOM 362 O LEU A 24 41.321 -3.134 8.166 1.00 24.23 O ATOM 363 CB LEU A 24 38.088 -3.007 8.238 1.00 4.41 C ATOM 364 CG LEU A 24 37.921 -4.070 9.324 1.00 61.43 C ATOM 365 CD1 LEU A 24 36.672 -3.800 10.148 1.00 72.22 C ATOM 366 CD2 LEU A 24 37.864 -5.460 8.705 1.00 51.51 C ATOM 0 H LEU A 24 37.818 -0.604 7.768 1.00 13.11 H new ATOM 0 HA LEU A 24 39.487 -1.982 9.508 1.00 51.21 H new ATOM 0 HB2 LEU A 24 37.152 -2.455 8.151 1.00 4.41 H new ATOM 0 HB3 LEU A 24 38.250 -3.511 7.285 1.00 4.41 H new ATOM 0 HG LEU A 24 38.785 -4.024 9.987 1.00 61.43 H new ATOM 0 HD11 LEU A 24 36.570 -4.567 10.916 1.00 72.22 H new ATOM 0 HD12 LEU A 24 36.753 -2.821 10.621 1.00 72.22 H new ATOM 0 HD13 LEU A 24 35.797 -3.818 9.499 1.00 72.22 H new ATOM 0 HD21 LEU A 24 37.745 -6.204 9.492 1.00 51.51 H new ATOM 0 HD22 LEU A 24 37.019 -5.519 8.019 1.00 51.51 H new ATOM 0 HD23 LEU A 24 38.788 -5.654 8.159 1.00 51.51 H new