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 18.349 -1.329 3.497 1.00 73.22 N ATOM 154 CA TYR A 10 19.127 -1.961 2.438 1.00 22.33 C ATOM 155 C TYR A 10 20.102 -0.969 1.812 1.00 4.15 C ATOM 156 O TYR A 10 21.316 -1.173 1.839 1.00 73.32 O ATOM 157 CB TYR A 10 18.199 -2.528 1.363 1.00 71.31 C ATOM 158 CG TYR A 10 17.606 -3.872 1.722 1.00 65.44 C ATOM 159 CD1 TYR A 10 16.888 -4.045 2.898 1.00 10.14 C ATOM 160 CD2 TYR A 10 17.766 -4.970 0.885 1.00 51.23 C ATOM 161 CE1 TYR A 10 16.345 -5.271 3.231 1.00 64.12 C ATOM 162 CE2 TYR A 10 17.226 -6.199 1.208 1.00 34.33 C ATOM 163 CZ TYR A 10 16.517 -6.345 2.382 1.00 35.04 C ATOM 164 OH TYR A 10 15.978 -7.569 2.709 1.00 40.50 O ATOM 0 HA TYR A 10 19.700 -2.776 2.881 1.00 22.33 H new ATOM 0 HB2 TYR A 10 17.390 -1.820 1.183 1.00 71.31 H new ATOM 0 HB3 TYR A 10 18.754 -2.623 0.429 1.00 71.31 H new ATOM 0 HD1 TYR A 10 16.752 -3.206 3.564 1.00 10.14 H new ATOM 0 HD2 TYR A 10 18.322 -4.860 -0.034 1.00 51.23 H new ATOM 0 HE1 TYR A 10 15.790 -5.388 4.150 1.00 64.12 H new ATOM 0 HE2 TYR A 10 17.358 -7.041 0.545 1.00 34.33 H new ATOM 0 HH TYR A 10 16.189 -8.218 2.005 1.00 40.50 H new ATOM 174 N ALA A 11 19.562 0.107 1.250 1.00 0.34 N ATOM 175 CA ALA A 11 20.383 1.134 0.620 1.00 31.41 C ATOM 176 C ALA A 11 21.176 1.918 1.660 1.00 32.21 C ATOM 177 O ALA A 11 22.369 2.166 1.487 1.00 44.05 O ATOM 178 CB ALA A 11 19.514 2.073 -0.202 1.00 53.34 C ATOM 0 H ALA A 11 18.559 0.290 1.218 1.00 0.34 H new ATOM 0 HA ALA A 11 21.093 0.640 -0.043 1.00 31.41 H new ATOM 0 HB1 ALA A 11 20.140 2.835 -0.667 1.00 53.34 H new ATOM 0 HB2 ALA A 11 18.997 1.506 -0.976 1.00 53.34 H new ATOM 0 HB3 ALA A 11 18.781 2.552 0.447 1.00 53.34 H new ATOM 184 N ILE A 12 20.505 2.306 2.740 1.00 62.44 N ATOM 185 CA ILE A 12 21.148 3.061 3.807 1.00 3.42 C ATOM 186 C ILE A 12 22.301 2.274 4.421 1.00 34.33 C ATOM 187 O ILE A 12 23.399 2.798 4.599 1.00 23.35 O ATOM 188 CB ILE A 12 20.146 3.433 4.916 1.00 25.35 C ATOM 189 CG1 ILE A 12 18.877 4.032 4.308 1.00 71.54 C ATOM 190 CG2 ILE A 12 20.780 4.407 5.898 1.00 2.10 C ATOM 191 CD1 ILE A 12 17.658 3.148 4.461 1.00 5.31 C ATOM 0 H ILE A 12 19.517 2.110 2.898 1.00 62.44 H new ATOM 0 HA ILE A 12 21.535 3.975 3.357 1.00 3.42 H new ATOM 0 HB ILE A 12 19.874 2.527 5.457 1.00 25.35 H new ATOM 0 HG12 ILE A 12 18.678 4.995 4.778 1.00 71.54 H new ATOM 0 HG13 ILE A 12 19.047 4.223 3.248 1.00 71.54 H new ATOM 0 HG21 ILE A 12 20.059 4.660 6.676 1.00 2.10 H new ATOM 0 HG22 ILE A 12 21.657 3.946 6.352 1.00 2.10 H new ATOM 0 HG23 ILE A 12 21.078 5.313 5.371 1.00 2.10 H new ATOM 0 HD11 ILE A 12 16.795 3.636 4.007 1.00 5.31 H new ATOM 0 HD12 ILE A 12 17.837 2.193 3.967 1.00 5.31 H new ATOM 0 HD13 ILE A 12 17.463 2.978 5.520 1.00 5.31 H new ATOM 203 N GLY A 13 22.042 1.009 4.742 1.00 53.41 N ATOM 204 CA GLY A 13 23.067 0.169 5.331 1.00 24.40 C ATOM 205 C GLY A 13 24.195 -0.134 4.364 1.00 2.54 C ATOM 206 O GLY A 13 25.335 -0.347 4.777 1.00 23.32 O ATOM 0 H GLY A 13 21.140 0.552 4.604 1.00 53.41 H new ATOM 0 HA2 GLY A 13 23.473 0.662 6.215 1.00 24.40 H new ATOM 0 HA3 GLY A 13 22.618 -0.766 5.665 1.00 24.40 H new ATOM 210 N TYR A 14 23.877 -0.153 3.075 1.00 65.22 N ATOM 211 CA TYR A 14 24.872 -0.436 2.047 1.00 41.22 C ATOM 212 C TYR A 14 26.058 0.518 2.159 1.00 30.54 C ATOM 213 O TYR A 14 27.210 0.089 2.214 1.00 62.11 O ATOM 214 CB TYR A 14 24.245 -0.325 0.656 1.00 13.12 C ATOM 215 CG TYR A 14 25.036 -1.029 -0.423 1.00 0.40 C ATOM 216 CD1 TYR A 14 26.073 -0.383 -1.084 1.00 64.14 C ATOM 217 CD2 TYR A 14 24.747 -2.340 -0.781 1.00 13.15 C ATOM 218 CE1 TYR A 14 26.798 -1.022 -2.071 1.00 63.15 C ATOM 219 CE2 TYR A 14 25.467 -2.987 -1.765 1.00 64.35 C ATOM 220 CZ TYR A 14 26.492 -2.324 -2.408 1.00 73.03 C ATOM 221 OH TYR A 14 27.212 -2.965 -3.390 1.00 45.51 O ATOM 0 H TYR A 14 22.939 0.024 2.717 1.00 65.22 H new ATOM 0 HA TYR A 14 25.232 -1.454 2.197 1.00 41.22 H new ATOM 0 HB2 TYR A 14 23.238 -0.741 0.686 1.00 13.12 H new ATOM 0 HB3 TYR A 14 24.147 0.728 0.394 1.00 13.12 H new ATOM 0 HD1 TYR A 14 26.317 0.636 -0.822 1.00 64.14 H new ATOM 0 HD2 TYR A 14 23.945 -2.862 -0.281 1.00 13.15 H new ATOM 0 HE1 TYR A 14 27.600 -0.505 -2.576 1.00 63.15 H new ATOM 0 HE2 TYR A 14 25.229 -4.007 -2.030 1.00 64.35 H new ATOM 0 HH TYR A 14 26.870 -3.876 -3.504 1.00 45.51 H new ATOM 231 N ALA A 15 25.766 1.813 2.194 1.00 14.54 N ATOM 232 CA ALA A 15 26.806 2.829 2.303 1.00 31.43 C ATOM 233 C ALA A 15 27.433 2.825 3.693 1.00 12.34 C ATOM 234 O ALA A 15 28.650 2.941 3.837 1.00 41.33 O ATOM 235 CB ALA A 15 26.238 4.203 1.982 1.00 50.03 C ATOM 0 H ALA A 15 24.817 2.184 2.148 1.00 14.54 H new ATOM 0 HA ALA A 15 27.587 2.593 1.580 1.00 31.43 H new ATOM 0 HB1 ALA A 15 27.026 4.951 2.067 1.00 50.03 H new ATOM 0 HB2 ALA A 15 25.844 4.205 0.966 1.00 50.03 H new ATOM 0 HB3 ALA A 15 25.437 4.438 2.682 1.00 50.03 H new ATOM 241 N PHE A 16 26.594 2.692 4.715 1.00 11.44 N ATOM 242 CA PHE A 16 27.066 2.676 6.095 1.00 22.20 C ATOM 243 C PHE A 16 28.152 1.621 6.285 1.00 3.14 C ATOM 244 O PHE A 16 29.214 1.901 6.840 1.00 62.20 O ATOM 245 CB PHE A 16 25.903 2.405 7.051 1.00 30.34 C ATOM 246 CG PHE A 16 25.479 3.612 7.837 1.00 1.43 C ATOM 247 CD1 PHE A 16 26.385 4.285 8.641 1.00 41.51 C ATOM 248 CD2 PHE A 16 24.174 4.074 7.773 1.00 43.32 C ATOM 249 CE1 PHE A 16 25.998 5.397 9.365 1.00 4.41 C ATOM 250 CE2 PHE A 16 23.782 5.186 8.494 1.00 20.13 C ATOM 251 CZ PHE A 16 24.695 5.848 9.292 1.00 32.54 C ATOM 0 H PHE A 16 25.584 2.594 4.614 1.00 11.44 H new ATOM 0 HA PHE A 16 27.491 3.654 6.319 1.00 22.20 H new ATOM 0 HB2 PHE A 16 25.051 2.036 6.479 1.00 30.34 H new ATOM 0 HB3 PHE A 16 26.189 1.613 7.743 1.00 30.34 H new ATOM 0 HD1 PHE A 16 27.405 3.937 8.703 1.00 41.51 H new ATOM 0 HD2 PHE A 16 23.455 3.559 7.153 1.00 43.32 H new ATOM 0 HE1 PHE A 16 26.714 5.913 9.987 1.00 4.41 H new ATOM 0 HE2 PHE A 16 22.763 5.537 8.434 1.00 20.13 H new ATOM 0 HZ PHE A 16 24.390 6.716 9.857 1.00 32.54 H new ATOM 261 N GLY A 17 27.877 0.406 5.821 1.00 31.22 N ATOM 262 CA GLY A 17 28.839 -0.673 5.950 1.00 31.11 C ATOM 263 C GLY A 17 30.162 -0.353 5.284 1.00 40.25 C ATOM 264 O GLY A 17 31.218 -0.787 5.743 1.00 35.44 O ATOM 0 H GLY A 17 27.005 0.150 5.358 1.00 31.22 H new ATOM 0 HA2 GLY A 17 29.008 -0.880 7.007 1.00 31.11 H new ATOM 0 HA3 GLY A 17 28.424 -1.580 5.510 1.00 31.11 H new ATOM 268 N ALA A 18 30.106 0.408 4.196 1.00 52.44 N ATOM 269 CA ALA A 18 31.309 0.787 3.465 1.00 70.52 C ATOM 270 C ALA A 18 32.085 1.868 4.208 1.00 45.30 C ATOM 271 O ALA A 18 33.312 1.813 4.301 1.00 12.42 O ATOM 272 CB ALA A 18 30.949 1.260 2.064 1.00 10.35 C ATOM 0 H ALA A 18 29.240 0.774 3.801 1.00 52.44 H new ATOM 0 HA ALA A 18 31.948 -0.092 3.386 1.00 70.52 H new ATOM 0 HB1 ALA A 18 31.857 1.540 1.530 1.00 10.35 H new ATOM 0 HB2 ALA A 18 30.445 0.456 1.527 1.00 10.35 H new ATOM 0 HB3 ALA A 18 30.287 2.123 2.130 1.00 10.35 H new ATOM 278 N VAL A 19 31.364 2.852 4.735 1.00 15.12 N ATOM 279 CA VAL A 19 31.985 3.947 5.471 1.00 71.13 C ATOM 280 C VAL A 19 32.879 3.421 6.588 1.00 35.23 C ATOM 281 O VAL A 19 33.870 4.053 6.953 1.00 74.54 O ATOM 282 CB VAL A 19 30.927 4.889 6.075 1.00 52.00 C ATOM 283 CG1 VAL A 19 31.588 5.946 6.946 1.00 40.53 C ATOM 284 CG2 VAL A 19 30.098 5.535 4.975 1.00 63.45 C ATOM 0 H VAL A 19 30.348 2.914 4.666 1.00 15.12 H new ATOM 0 HA VAL A 19 32.591 4.505 4.757 1.00 71.13 H new ATOM 0 HB VAL A 19 30.259 4.300 6.704 1.00 52.00 H new ATOM 0 HG11 VAL A 19 30.825 6.602 7.364 1.00 40.53 H new ATOM 0 HG12 VAL A 19 32.133 5.461 7.756 1.00 40.53 H new ATOM 0 HG13 VAL A 19 32.281 6.533 6.343 1.00 40.53 H new ATOM 0 HG21 VAL A 19 29.356 6.197 5.420 1.00 63.45 H new ATOM 0 HG22 VAL A 19 30.750 6.111 4.318 1.00 63.45 H new ATOM 0 HG23 VAL A 19 29.593 4.761 4.397 1.00 63.45 H new ATOM 294 N GLU A 20 32.521 2.260 7.128 1.00 74.32 N ATOM 295 CA GLU A 20 33.291 1.649 8.205 1.00 71.12 C ATOM 296 C GLU A 20 34.575 1.022 7.668 1.00 54.31 C ATOM 297 O GLU A 20 35.648 1.190 8.246 1.00 25.32 O ATOM 298 CB GLU A 20 32.454 0.588 8.922 1.00 32.12 C ATOM 299 CG GLU A 20 30.985 0.956 9.051 1.00 62.21 C ATOM 300 CD GLU A 20 30.384 0.504 10.368 1.00 52.05 C ATOM 301 OE1 GLU A 20 30.934 -0.436 10.979 1.00 3.41 O ATOM 302 OE2 GLU A 20 29.363 1.089 10.786 1.00 3.22 O ATOM 0 H GLU A 20 31.703 1.724 6.837 1.00 74.32 H new ATOM 0 HA GLU A 20 33.558 2.432 8.915 1.00 71.12 H new ATOM 0 HB2 GLU A 20 32.538 -0.355 8.382 1.00 32.12 H new ATOM 0 HB3 GLU A 20 32.867 0.423 9.917 1.00 32.12 H new ATOM 0 HG2 GLU A 20 30.875 2.036 8.958 1.00 62.21 H new ATOM 0 HG3 GLU A 20 30.428 0.507 8.229 1.00 62.21 H new ATOM 309 N ARG A 21 34.455 0.300 6.559 1.00 75.21 N ATOM 310 CA ARG A 21 35.604 -0.354 5.945 1.00 51.44 C ATOM 311 C ARG A 21 36.678 0.667 5.580 1.00 65.41 C ATOM 312 O ARG A 21 37.871 0.367 5.618 1.00 64.31 O ATOM 313 CB ARG A 21 35.172 -1.124 4.696 1.00 61.15 C ATOM 314 CG ARG A 21 34.975 -2.612 4.936 1.00 43.05 C ATOM 315 CD ARG A 21 36.213 -3.407 4.551 1.00 42.15 C ATOM 316 NE ARG A 21 35.873 -4.656 3.874 1.00 42.55 N ATOM 317 CZ ARG A 21 36.728 -5.341 3.123 1.00 44.11 C ATOM 318 NH1 ARG A 21 37.968 -4.901 2.954 1.00 32.35 N ATOM 319 NH2 ARG A 21 36.344 -6.469 2.539 1.00 23.13 N ATOM 0 H ARG A 21 33.574 0.153 6.067 1.00 75.21 H new ATOM 0 HA ARG A 21 36.022 -1.054 6.668 1.00 51.44 H new ATOM 0 HB2 ARG A 21 34.241 -0.699 4.321 1.00 61.15 H new ATOM 0 HB3 ARG A 21 35.922 -0.986 3.917 1.00 61.15 H new ATOM 0 HG2 ARG A 21 34.743 -2.785 5.987 1.00 43.05 H new ATOM 0 HG3 ARG A 21 34.121 -2.965 4.359 1.00 43.05 H new ATOM 0 HD2 ARG A 21 36.844 -2.802 3.900 1.00 42.15 H new ATOM 0 HD3 ARG A 21 36.796 -3.627 5.446 1.00 42.15 H new ATOM 0 HE ARG A 21 34.927 -5.022 3.984 1.00 42.55 H new ATOM 0 HH11 ARG A 21 38.267 -4.035 3.401 1.00 32.35 H new ATOM 0 HH12 ARG A 21 38.622 -5.429 2.377 1.00 32.35 H new ATOM 0 HH21 ARG A 21 35.391 -6.811 2.667 1.00 23.13 H new ATOM 0 HH22 ARG A 21 37.001 -6.994 1.962 1.00 23.13 H new ATOM 333 N ALA A 22 36.246 1.873 5.226 1.00 24.42 N ATOM 334 CA ALA A 22 37.171 2.937 4.856 1.00 11.01 C ATOM 335 C ALA A 22 38.170 3.210 5.975 1.00 24.31 C ATOM 336 O ALA A 22 39.378 3.269 5.742 1.00 73.10 O ATOM 337 CB ALA A 22 36.404 4.205 4.510 1.00 64.02 C ATOM 0 H ALA A 22 35.262 2.137 5.188 1.00 24.42 H new ATOM 0 HA ALA A 22 37.729 2.611 3.978 1.00 11.01 H new ATOM 0 HB1 ALA A 22 37.107 4.992 4.235 1.00 64.02 H new ATOM 0 HB2 ALA A 22 35.734 4.008 3.673 1.00 64.02 H new ATOM 0 HB3 ALA A 22 35.821 4.525 5.374 1.00 64.02 H new ATOM 343 N VAL A 23 37.660 3.376 7.191 1.00 33.01 N ATOM 344 CA VAL A 23 38.508 3.642 8.347 1.00 51.23 C ATOM 345 C VAL A 23 39.131 2.357 8.879 1.00 61.43 C ATOM 346 O VAL A 23 40.211 2.376 9.472 1.00 54.03 O ATOM 347 CB VAL A 23 37.716 4.323 9.479 1.00 22.10 C ATOM 348 CG1 VAL A 23 38.661 5.015 10.450 1.00 72.11 C ATOM 349 CG2 VAL A 23 36.710 5.310 8.906 1.00 30.35 C ATOM 0 H VAL A 23 36.663 3.331 7.401 1.00 33.01 H new ATOM 0 HA VAL A 23 39.299 4.313 8.012 1.00 51.23 H new ATOM 0 HB VAL A 23 37.167 3.557 10.027 1.00 22.10 H new ATOM 0 HG11 VAL A 23 38.084 5.491 11.243 1.00 72.11 H new ATOM 0 HG12 VAL A 23 39.338 4.280 10.885 1.00 72.11 H new ATOM 0 HG13 VAL A 23 39.239 5.771 9.919 1.00 72.11 H new ATOM 0 HG21 VAL A 23 36.159 5.782 9.720 1.00 30.35 H new ATOM 0 HG22 VAL A 23 37.236 6.074 8.333 1.00 30.35 H new ATOM 0 HG23 VAL A 23 36.013 4.783 8.254 1.00 30.35 H new ATOM 359 N LEU A 24 38.445 1.240 8.663 1.00 60.21 N ATOM 360 CA LEU A 24 38.931 -0.057 9.120 1.00 23.42 C ATOM 361 C LEU A 24 40.304 -0.364 8.529 1.00 13.42 C ATOM 362 O LEU A 24 41.108 -1.070 9.135 1.00 22.30 O ATOM 363 CB LEU A 24 37.941 -1.159 8.738 1.00 43.03 C ATOM 364 CG LEU A 24 37.677 -2.223 9.803 1.00 32.23 C ATOM 365 CD1 LEU A 24 36.206 -2.238 10.190 1.00 50.15 C ATOM 366 CD2 LEU A 24 38.114 -3.594 9.308 1.00 73.12 C ATOM 0 H LEU A 24 37.550 1.207 8.174 1.00 60.21 H new ATOM 0 HA LEU A 24 39.023 -0.020 10.205 1.00 23.42 H new ATOM 0 HB2 LEU A 24 36.991 -0.692 8.477 1.00 43.03 H new ATOM 0 HB3 LEU A 24 38.310 -1.656 7.840 1.00 43.03 H new ATOM 0 HG LEU A 24 38.262 -1.975 10.689 1.00 32.23 H new ATOM 0 HD11 LEU A 24 36.037 -3.002 10.949 1.00 50.15 H new ATOM 0 HD12 LEU A 24 35.924 -1.263 10.587 1.00 50.15 H new ATOM 0 HD13 LEU A 24 35.601 -2.460 9.311 1.00 50.15 H new ATOM 0 HD21 LEU A 24 37.918 -4.339 10.079 1.00 73.12 H new ATOM 0 HD22 LEU A 24 37.557 -3.850 8.407 1.00 73.12 H new ATOM 0 HD23 LEU A 24 39.180 -3.577 9.083 1.00 73.12 H new