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 17.220 -1.963 5.754 1.00 4.14 N ATOM 154 CA TYR A 10 17.889 -2.752 4.726 1.00 12.24 C ATOM 155 C TYR A 10 18.705 -1.858 3.798 1.00 5.45 C ATOM 156 O TYR A 10 19.922 -2.008 3.685 1.00 14.00 O ATOM 157 CB TYR A 10 16.863 -3.546 3.916 1.00 41.44 C ATOM 158 CG TYR A 10 16.294 -4.734 4.657 1.00 71.22 C ATOM 159 CD1 TYR A 10 15.542 -4.562 5.812 1.00 13.34 C ATOM 160 CD2 TYR A 10 16.509 -6.029 4.203 1.00 60.44 C ATOM 161 CE1 TYR A 10 15.020 -5.645 6.493 1.00 2.44 C ATOM 162 CE2 TYR A 10 15.990 -7.118 4.876 1.00 22.03 C ATOM 163 CZ TYR A 10 15.247 -6.921 6.021 1.00 13.42 C ATOM 164 OH TYR A 10 14.729 -8.003 6.696 1.00 4.50 O ATOM 0 HA TYR A 10 18.568 -3.446 5.221 1.00 12.24 H new ATOM 0 HB2 TYR A 10 16.047 -2.883 3.629 1.00 41.44 H new ATOM 0 HB3 TYR A 10 17.330 -3.893 2.994 1.00 41.44 H new ATOM 0 HD1 TYR A 10 15.362 -3.564 6.184 1.00 13.34 H new ATOM 0 HD2 TYR A 10 17.092 -6.187 3.308 1.00 60.44 H new ATOM 0 HE1 TYR A 10 14.438 -5.493 7.390 1.00 2.44 H new ATOM 0 HE2 TYR A 10 16.165 -8.118 4.508 1.00 22.03 H new ATOM 0 HH TYR A 10 14.980 -8.829 6.232 1.00 4.50 H new ATOM 174 N ALA A 11 18.027 -0.926 3.137 1.00 12.11 N ATOM 175 CA ALA A 11 18.688 -0.005 2.221 1.00 50.10 C ATOM 176 C ALA A 11 19.573 0.980 2.977 1.00 42.22 C ATOM 177 O ALA A 11 20.715 1.229 2.587 1.00 34.41 O ATOM 178 CB ALA A 11 17.657 0.741 1.387 1.00 10.32 C ATOM 0 H ALA A 11 17.020 -0.789 3.219 1.00 12.11 H new ATOM 0 HA ALA A 11 19.324 -0.588 1.555 1.00 50.10 H new ATOM 0 HB1 ALA A 11 18.165 1.425 0.707 1.00 10.32 H new ATOM 0 HB2 ALA A 11 17.069 0.027 0.810 1.00 10.32 H new ATOM 0 HB3 ALA A 11 16.997 1.306 2.045 1.00 10.32 H new ATOM 184 N ILE A 12 19.040 1.539 4.058 1.00 32.41 N ATOM 185 CA ILE A 12 19.782 2.496 4.868 1.00 43.30 C ATOM 186 C ILE A 12 21.050 1.868 5.438 1.00 53.32 C ATOM 187 O ILE A 12 22.133 2.445 5.354 1.00 50.34 O ATOM 188 CB ILE A 12 18.925 3.037 6.027 1.00 0.43 C ATOM 189 CG1 ILE A 12 17.552 3.476 5.514 1.00 42.34 C ATOM 190 CG2 ILE A 12 19.634 4.195 6.715 1.00 30.41 C ATOM 191 CD1 ILE A 12 16.418 2.601 5.998 1.00 73.21 C ATOM 0 H ILE A 12 18.096 1.345 4.393 1.00 32.41 H new ATOM 0 HA ILE A 12 20.052 3.322 4.211 1.00 43.30 H new ATOM 0 HB ILE A 12 18.782 2.239 6.756 1.00 0.43 H new ATOM 0 HG12 ILE A 12 17.367 4.503 5.828 1.00 42.34 H new ATOM 0 HG13 ILE A 12 17.563 3.473 4.424 1.00 42.34 H new ATOM 0 HG21 ILE A 12 19.016 4.567 7.532 1.00 30.41 H new ATOM 0 HG22 ILE A 12 20.590 3.853 7.110 1.00 30.41 H new ATOM 0 HG23 ILE A 12 19.805 4.996 5.996 1.00 30.41 H new ATOM 0 HD11 ILE A 12 15.475 2.971 5.595 1.00 73.21 H new ATOM 0 HD12 ILE A 12 16.579 1.577 5.661 1.00 73.21 H new ATOM 0 HD13 ILE A 12 16.381 2.623 7.087 1.00 73.21 H new ATOM 203 N GLY A 13 20.906 0.680 6.017 1.00 2.12 N ATOM 204 CA GLY A 13 22.048 -0.008 6.591 1.00 12.02 C ATOM 205 C GLY A 13 23.047 -0.450 5.540 1.00 35.42 C ATOM 206 O GLY A 13 24.241 -0.562 5.817 1.00 1.10 O ATOM 0 H GLY A 13 20.020 0.182 6.099 1.00 2.12 H new ATOM 0 HA2 GLY A 13 22.544 0.650 7.305 1.00 12.02 H new ATOM 0 HA3 GLY A 13 21.702 -0.879 7.148 1.00 12.02 H new ATOM 210 N TYR A 14 22.557 -0.705 4.332 1.00 45.33 N ATOM 211 CA TYR A 14 23.415 -1.142 3.237 1.00 41.35 C ATOM 212 C TYR A 14 24.559 -0.157 3.014 1.00 11.10 C ATOM 213 O TYR A 14 25.727 -0.543 2.977 1.00 72.14 O ATOM 214 CB TYR A 14 22.600 -1.292 1.951 1.00 33.32 C ATOM 215 CG TYR A 14 23.269 -2.158 0.907 1.00 11.44 C ATOM 216 CD1 TYR A 14 24.180 -1.616 0.008 1.00 34.43 C ATOM 217 CD2 TYR A 14 22.990 -3.516 0.820 1.00 51.25 C ATOM 218 CE1 TYR A 14 24.793 -2.403 -0.948 1.00 1.14 C ATOM 219 CE2 TYR A 14 23.600 -4.310 -0.132 1.00 73.10 C ATOM 220 CZ TYR A 14 24.500 -3.749 -1.013 1.00 62.14 C ATOM 221 OH TYR A 14 25.109 -4.537 -1.964 1.00 13.33 O ATOM 0 H TYR A 14 21.571 -0.617 4.086 1.00 45.33 H new ATOM 0 HA TYR A 14 23.839 -2.109 3.506 1.00 41.35 H new ATOM 0 HB2 TYR A 14 21.627 -1.718 2.195 1.00 33.32 H new ATOM 0 HB3 TYR A 14 22.418 -0.304 1.529 1.00 33.32 H new ATOM 0 HD1 TYR A 14 24.413 -0.562 0.058 1.00 34.43 H new ATOM 0 HD2 TYR A 14 22.285 -3.958 1.508 1.00 51.25 H new ATOM 0 HE1 TYR A 14 25.498 -1.967 -1.640 1.00 1.14 H new ATOM 0 HE2 TYR A 14 23.373 -5.365 -0.186 1.00 73.10 H new ATOM 0 HH TYR A 14 24.794 -5.461 -1.874 1.00 13.33 H new ATOM 231 N ALA A 15 24.213 1.118 2.868 1.00 63.15 N ATOM 232 CA ALA A 15 25.210 2.160 2.652 1.00 73.45 C ATOM 233 C ALA A 15 26.020 2.416 3.918 1.00 74.30 C ATOM 234 O ALA A 15 27.243 2.549 3.869 1.00 74.55 O ATOM 235 CB ALA A 15 24.539 3.443 2.183 1.00 20.51 C ATOM 0 H ALA A 15 23.250 1.454 2.895 1.00 63.15 H new ATOM 0 HA ALA A 15 25.896 1.817 1.877 1.00 73.45 H new ATOM 0 HB1 ALA A 15 25.295 4.212 2.026 1.00 20.51 H new ATOM 0 HB2 ALA A 15 24.011 3.257 1.248 1.00 20.51 H new ATOM 0 HB3 ALA A 15 23.830 3.780 2.939 1.00 20.51 H new ATOM 241 N PHE A 16 25.330 2.485 5.052 1.00 70.22 N ATOM 242 CA PHE A 16 25.986 2.727 6.332 1.00 75.13 C ATOM 243 C PHE A 16 27.132 1.744 6.550 1.00 43.30 C ATOM 244 O PHE A 16 28.224 2.130 6.965 1.00 22.23 O ATOM 245 CB PHE A 16 24.976 2.612 7.476 1.00 51.23 C ATOM 246 CG PHE A 16 24.596 3.936 8.075 1.00 20.01 C ATOM 247 CD1 PHE A 16 25.568 4.795 8.562 1.00 12.13 C ATOM 248 CD2 PHE A 16 23.267 4.321 8.151 1.00 44.52 C ATOM 249 CE1 PHE A 16 25.221 6.013 9.115 1.00 52.41 C ATOM 250 CE2 PHE A 16 22.914 5.539 8.702 1.00 23.20 C ATOM 251 CZ PHE A 16 23.893 6.386 9.184 1.00 54.32 C ATOM 0 H PHE A 16 24.317 2.377 5.111 1.00 70.22 H new ATOM 0 HA PHE A 16 26.395 3.737 6.317 1.00 75.13 H new ATOM 0 HB2 PHE A 16 24.077 2.117 7.108 1.00 51.23 H new ATOM 0 HB3 PHE A 16 25.394 1.976 8.256 1.00 51.23 H new ATOM 0 HD1 PHE A 16 26.608 4.510 8.509 1.00 12.13 H new ATOM 0 HD2 PHE A 16 22.498 3.662 7.776 1.00 44.52 H new ATOM 0 HE1 PHE A 16 25.988 6.673 9.493 1.00 52.41 H new ATOM 0 HE2 PHE A 16 21.875 5.828 8.755 1.00 23.20 H new ATOM 0 HZ PHE A 16 23.620 7.338 9.614 1.00 54.32 H new ATOM 261 N GLY A 17 26.875 0.471 6.267 1.00 73.21 N ATOM 262 CA GLY A 17 27.894 -0.548 6.439 1.00 73.11 C ATOM 263 C GLY A 17 29.103 -0.314 5.555 1.00 12.23 C ATOM 264 O GLY A 17 30.223 -0.672 5.917 1.00 60.40 O ATOM 0 H GLY A 17 25.979 0.127 5.922 1.00 73.21 H new ATOM 0 HA2 GLY A 17 28.209 -0.570 7.482 1.00 73.11 H new ATOM 0 HA3 GLY A 17 27.467 -1.526 6.215 1.00 73.11 H new ATOM 268 N ALA A 18 28.876 0.288 4.392 1.00 2.54 N ATOM 269 CA ALA A 18 29.956 0.570 3.455 1.00 41.31 C ATOM 270 C ALA A 18 30.799 1.751 3.927 1.00 74.44 C ATOM 271 O ALA A 18 32.027 1.719 3.852 1.00 70.31 O ATOM 272 CB ALA A 18 29.393 0.842 2.068 1.00 42.13 C ATOM 0 H ALA A 18 27.954 0.590 4.077 1.00 2.54 H new ATOM 0 HA ALA A 18 30.601 -0.307 3.408 1.00 41.31 H new ATOM 0 HB1 ALA A 18 30.211 1.051 1.378 1.00 42.13 H new ATOM 0 HB2 ALA A 18 28.841 -0.032 1.722 1.00 42.13 H new ATOM 0 HB3 ALA A 18 28.724 1.702 2.109 1.00 42.13 H new ATOM 278 N VAL A 19 30.130 2.792 4.412 1.00 44.20 N ATOM 279 CA VAL A 19 30.818 3.983 4.896 1.00 0.23 C ATOM 280 C VAL A 19 31.872 3.624 5.937 1.00 24.12 C ATOM 281 O VAL A 19 32.869 4.329 6.094 1.00 72.42 O ATOM 282 CB VAL A 19 29.829 4.992 5.510 1.00 31.45 C ATOM 283 CG1 VAL A 19 30.576 6.165 6.127 1.00 72.42 C ATOM 284 CG2 VAL A 19 28.838 5.472 4.461 1.00 70.10 C ATOM 0 H VAL A 19 29.113 2.835 4.480 1.00 44.20 H new ATOM 0 HA VAL A 19 31.304 4.440 4.034 1.00 0.23 H new ATOM 0 HB VAL A 19 29.271 4.492 6.301 1.00 31.45 H new ATOM 0 HG11 VAL A 19 29.861 6.867 6.556 1.00 72.42 H new ATOM 0 HG12 VAL A 19 31.241 5.801 6.910 1.00 72.42 H new ATOM 0 HG13 VAL A 19 31.162 6.668 5.358 1.00 72.42 H new ATOM 0 HG21 VAL A 19 28.147 6.184 4.912 1.00 70.10 H new ATOM 0 HG22 VAL A 19 29.377 5.956 3.646 1.00 70.10 H new ATOM 0 HG23 VAL A 19 28.279 4.621 4.072 1.00 70.10 H new ATOM 294 N GLU A 20 31.645 2.522 6.646 1.00 43.40 N ATOM 295 CA GLU A 20 32.577 2.070 7.673 1.00 75.13 C ATOM 296 C GLU A 20 33.811 1.430 7.044 1.00 51.12 C ATOM 297 O GLU A 20 34.942 1.731 7.426 1.00 51.24 O ATOM 298 CB GLU A 20 31.892 1.072 8.609 1.00 24.22 C ATOM 299 CG GLU A 20 30.436 1.400 8.889 1.00 14.35 C ATOM 300 CD GLU A 20 29.986 0.934 10.260 1.00 34.43 C ATOM 301 OE1 GLU A 20 30.657 0.052 10.836 1.00 22.01 O ATOM 302 OE2 GLU A 20 28.963 1.449 10.757 1.00 54.20 O ATOM 0 H GLU A 20 30.825 1.927 6.528 1.00 43.40 H new ATOM 0 HA GLU A 20 32.894 2.939 8.249 1.00 75.13 H new ATOM 0 HB2 GLU A 20 31.953 0.076 8.171 1.00 24.22 H new ATOM 0 HB3 GLU A 20 32.436 1.040 9.553 1.00 24.22 H new ATOM 0 HG2 GLU A 20 30.288 2.477 8.809 1.00 14.35 H new ATOM 0 HG3 GLU A 20 29.810 0.935 8.128 1.00 14.35 H new ATOM 309 N ARG A 21 33.585 0.545 6.078 1.00 14.42 N ATOM 310 CA ARG A 21 34.677 -0.139 5.397 1.00 3.33 C ATOM 311 C ARG A 21 35.601 0.862 4.709 1.00 13.53 C ATOM 312 O ARG A 21 36.799 0.620 4.567 1.00 52.43 O ATOM 313 CB ARG A 21 34.126 -1.129 4.370 1.00 31.43 C ATOM 314 CG ARG A 21 34.038 -2.556 4.887 1.00 61.24 C ATOM 315 CD ARG A 21 32.593 -3.003 5.045 1.00 24.41 C ATOM 316 NE ARG A 21 32.474 -4.458 5.105 1.00 0.20 N ATOM 317 CZ ARG A 21 31.421 -5.088 5.613 1.00 71.43 C ATOM 318 NH1 ARG A 21 30.401 -4.396 6.101 1.00 4.24 N ATOM 319 NH2 ARG A 21 31.386 -6.415 5.632 1.00 51.33 N ATOM 0 H ARG A 21 32.655 0.285 5.750 1.00 14.42 H new ATOM 0 HA ARG A 21 35.253 -0.684 6.145 1.00 3.33 H new ATOM 0 HB2 ARG A 21 33.134 -0.802 4.059 1.00 31.43 H new ATOM 0 HB3 ARG A 21 34.760 -1.111 3.484 1.00 31.43 H new ATOM 0 HG2 ARG A 21 34.554 -3.226 4.199 1.00 61.24 H new ATOM 0 HG3 ARG A 21 34.550 -2.629 5.847 1.00 61.24 H new ATOM 0 HD2 ARG A 21 32.176 -2.567 5.953 1.00 24.41 H new ATOM 0 HD3 ARG A 21 32.003 -2.625 4.210 1.00 24.41 H new ATOM 0 HE ARG A 21 33.241 -5.020 4.737 1.00 0.20 H new ATOM 0 HH11 ARG A 21 30.423 -3.376 6.087 1.00 4.24 H new ATOM 0 HH12 ARG A 21 29.594 -4.883 6.490 1.00 4.24 H new ATOM 0 HH21 ARG A 21 32.168 -6.951 5.256 1.00 51.33 H new ATOM 0 HH22 ARG A 21 30.577 -6.898 6.022 1.00 51.33 H new ATOM 333 N ALA A 22 35.034 1.987 4.284 1.00 1.13 N ATOM 334 CA ALA A 22 35.806 3.025 3.613 1.00 43.11 C ATOM 335 C ALA A 22 36.976 3.485 4.477 1.00 60.44 C ATOM 336 O ALA A 22 38.116 3.544 4.015 1.00 12.31 O ATOM 337 CB ALA A 22 34.912 4.205 3.262 1.00 74.31 C ATOM 0 H ALA A 22 34.043 2.202 4.393 1.00 1.13 H new ATOM 0 HA ALA A 22 36.211 2.603 2.693 1.00 43.11 H new ATOM 0 HB1 ALA A 22 35.502 4.972 2.761 1.00 74.31 H new ATOM 0 HB2 ALA A 22 34.113 3.872 2.599 1.00 74.31 H new ATOM 0 HB3 ALA A 22 34.479 4.617 4.173 1.00 74.31 H new ATOM 343 N VAL A 23 36.687 3.809 5.733 1.00 54.23 N ATOM 344 CA VAL A 23 37.715 4.263 6.661 1.00 12.24 C ATOM 345 C VAL A 23 38.489 3.085 7.243 1.00 41.55 C ATOM 346 O VAL A 23 39.672 3.204 7.564 1.00 43.01 O ATOM 347 CB VAL A 23 37.107 5.083 7.815 1.00 51.11 C ATOM 348 CG1 VAL A 23 38.175 5.933 8.486 1.00 15.43 C ATOM 349 CG2 VAL A 23 35.964 5.950 7.307 1.00 24.14 C ATOM 0 H VAL A 23 35.749 3.765 6.131 1.00 54.23 H new ATOM 0 HA VAL A 23 38.396 4.897 6.093 1.00 12.24 H new ATOM 0 HB VAL A 23 36.707 4.393 8.558 1.00 51.11 H new ATOM 0 HG11 VAL A 23 37.727 6.505 9.299 1.00 15.43 H new ATOM 0 HG12 VAL A 23 38.957 5.287 8.885 1.00 15.43 H new ATOM 0 HG13 VAL A 23 38.607 6.617 7.756 1.00 15.43 H new ATOM 0 HG21 VAL A 23 35.546 6.523 8.135 1.00 24.14 H new ATOM 0 HG22 VAL A 23 36.337 6.634 6.545 1.00 24.14 H new ATOM 0 HG23 VAL A 23 35.189 5.315 6.877 1.00 24.14 H new ATOM 359 N LEU A 24 37.815 1.949 7.375 1.00 73.34 N ATOM 360 CA LEU A 24 38.439 0.747 7.917 1.00 43.10 C ATOM 361 C LEU A 24 39.716 0.406 7.156 1.00 44.33 C ATOM 362 O LEU A 24 40.721 0.018 7.751 1.00 40.45 O ATOM 363 CB LEU A 24 37.465 -0.431 7.854 1.00 1.45 C ATOM 364 CG LEU A 24 37.440 -1.347 9.078 1.00 25.02 C ATOM 365 CD1 LEU A 24 36.193 -1.093 9.910 1.00 2.14 C ATOM 366 CD2 LEU A 24 37.512 -2.806 8.653 1.00 20.41 C ATOM 0 H LEU A 24 36.836 1.834 7.114 1.00 73.34 H new ATOM 0 HA LEU A 24 38.698 0.941 8.958 1.00 43.10 H new ATOM 0 HB2 LEU A 24 36.460 -0.038 7.699 1.00 1.45 H new ATOM 0 HB3 LEU A 24 37.711 -1.033 6.979 1.00 1.45 H new ATOM 0 HG LEU A 24 38.312 -1.125 9.692 1.00 25.02 H new ATOM 0 HD11 LEU A 24 36.193 -1.754 10.777 1.00 2.14 H new ATOM 0 HD12 LEU A 24 36.184 -0.056 10.245 1.00 2.14 H new ATOM 0 HD13 LEU A 24 35.307 -1.287 9.306 1.00 2.14 H new ATOM 0 HD21 LEU A 24 37.493 -3.444 9.537 1.00 20.41 H new ATOM 0 HD22 LEU A 24 36.659 -3.042 8.017 1.00 20.41 H new ATOM 0 HD23 LEU A 24 38.436 -2.979 8.100 1.00 20.41 H new