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 18.999 -2.090 4.666 1.00 30.14 N ATOM 154 CA TYR A 10 19.730 -2.201 3.410 1.00 62.12 C ATOM 155 C TYR A 10 20.732 -1.060 3.260 1.00 73.04 C ATOM 156 O TYR A 10 21.916 -1.287 3.014 1.00 71.03 O ATOM 157 CB TYR A 10 18.759 -2.201 2.228 1.00 14.44 C ATOM 158 CG TYR A 10 18.076 -3.531 2.005 1.00 30.12 C ATOM 159 CD1 TYR A 10 16.972 -3.903 2.762 1.00 32.12 C ATOM 160 CD2 TYR A 10 18.536 -4.417 1.038 1.00 15.42 C ATOM 161 CE1 TYR A 10 16.345 -5.118 2.562 1.00 22.04 C ATOM 162 CE2 TYR A 10 17.914 -5.633 0.831 1.00 44.15 C ATOM 163 CZ TYR A 10 16.820 -5.979 1.595 1.00 32.11 C ATOM 164 OH TYR A 10 16.199 -7.190 1.392 1.00 22.42 O ATOM 0 HA TYR A 10 20.278 -3.143 3.421 1.00 62.12 H new ATOM 0 HB2 TYR A 10 18.000 -1.436 2.392 1.00 14.44 H new ATOM 0 HB3 TYR A 10 19.301 -1.924 1.324 1.00 14.44 H new ATOM 0 HD1 TYR A 10 16.597 -3.231 3.520 1.00 32.12 H new ATOM 0 HD2 TYR A 10 19.394 -4.150 0.439 1.00 15.42 H new ATOM 0 HE1 TYR A 10 15.488 -5.392 3.159 1.00 22.04 H new ATOM 0 HE2 TYR A 10 18.283 -6.309 0.074 1.00 44.15 H new ATOM 0 HH TYR A 10 16.657 -7.676 0.674 1.00 22.42 H new ATOM 174 N ALA A 11 20.246 0.168 3.410 1.00 24.03 N ATOM 175 CA ALA A 11 21.098 1.345 3.294 1.00 11.45 C ATOM 176 C ALA A 11 22.046 1.456 4.484 1.00 51.33 C ATOM 177 O ALA A 11 23.265 1.489 4.316 1.00 24.22 O ATOM 178 CB ALA A 11 20.248 2.602 3.176 1.00 70.35 C ATOM 0 H ALA A 11 19.268 0.373 3.612 1.00 24.03 H new ATOM 0 HA ALA A 11 21.700 1.240 2.391 1.00 11.45 H new ATOM 0 HB1 ALA A 11 20.897 3.473 3.090 1.00 70.35 H new ATOM 0 HB2 ALA A 11 19.616 2.532 2.291 1.00 70.35 H new ATOM 0 HB3 ALA A 11 19.622 2.702 4.062 1.00 70.35 H new ATOM 184 N ILE A 12 21.478 1.515 5.684 1.00 61.24 N ATOM 185 CA ILE A 12 22.274 1.622 6.900 1.00 34.22 C ATOM 186 C ILE A 12 23.343 0.536 6.955 1.00 33.24 C ATOM 187 O ILE A 12 24.513 0.814 7.215 1.00 54.24 O ATOM 188 CB ILE A 12 21.392 1.523 8.160 1.00 45.55 C ATOM 189 CG1 ILE A 12 20.348 2.642 8.167 1.00 63.14 C ATOM 190 CG2 ILE A 12 22.252 1.586 9.413 1.00 32.24 C ATOM 191 CD1 ILE A 12 18.996 2.203 8.683 1.00 21.11 C ATOM 0 H ILE A 12 20.470 1.491 5.840 1.00 61.24 H new ATOM 0 HA ILE A 12 22.754 2.600 6.878 1.00 34.22 H new ATOM 0 HB ILE A 12 20.871 0.566 8.148 1.00 45.55 H new ATOM 0 HG12 ILE A 12 20.713 3.465 8.782 1.00 63.14 H new ATOM 0 HG13 ILE A 12 20.234 3.028 7.154 1.00 63.14 H new ATOM 0 HG21 ILE A 12 21.616 1.515 10.295 1.00 32.24 H new ATOM 0 HG22 ILE A 12 22.961 0.758 9.410 1.00 32.24 H new ATOM 0 HG23 ILE A 12 22.796 2.530 9.434 1.00 32.24 H new ATOM 0 HD11 ILE A 12 18.306 3.047 8.660 1.00 21.11 H new ATOM 0 HD12 ILE A 12 18.610 1.401 8.054 1.00 21.11 H new ATOM 0 HD13 ILE A 12 19.096 1.845 9.708 1.00 21.11 H new ATOM 203 N GLY A 13 22.932 -0.704 6.708 1.00 61.43 N ATOM 204 CA GLY A 13 23.867 -1.814 6.732 1.00 20.13 C ATOM 205 C GLY A 13 24.952 -1.682 5.682 1.00 11.40 C ATOM 206 O GLY A 13 26.080 -2.132 5.884 1.00 33.31 O ATOM 0 H GLY A 13 21.969 -0.960 6.492 1.00 61.43 H new ATOM 0 HA2 GLY A 13 24.326 -1.877 7.719 1.00 20.13 H new ATOM 0 HA3 GLY A 13 23.324 -2.746 6.574 1.00 20.13 H new ATOM 210 N TYR A 14 24.611 -1.063 4.557 1.00 62.42 N ATOM 211 CA TYR A 14 25.564 -0.877 3.469 1.00 53.43 C ATOM 212 C TYR A 14 26.793 -0.109 3.946 1.00 31.44 C ATOM 213 O TYR A 14 27.926 -0.547 3.750 1.00 3.22 O ATOM 214 CB TYR A 14 24.903 -0.132 2.307 1.00 5.22 C ATOM 215 CG TYR A 14 25.654 -0.261 1.001 1.00 52.52 C ATOM 216 CD1 TYR A 14 26.728 0.571 0.709 1.00 22.50 C ATOM 217 CD2 TYR A 14 25.289 -1.214 0.059 1.00 74.34 C ATOM 218 CE1 TYR A 14 27.416 0.457 -0.484 1.00 31.24 C ATOM 219 CE2 TYR A 14 25.972 -1.336 -1.136 1.00 75.11 C ATOM 220 CZ TYR A 14 27.034 -0.498 -1.403 1.00 20.02 C ATOM 221 OH TYR A 14 27.717 -0.615 -2.591 1.00 64.44 O ATOM 0 H TYR A 14 23.683 -0.682 4.375 1.00 62.42 H new ATOM 0 HA TYR A 14 25.883 -1.862 3.127 1.00 53.43 H new ATOM 0 HB2 TYR A 14 23.890 -0.511 2.173 1.00 5.22 H new ATOM 0 HB3 TYR A 14 24.817 0.924 2.565 1.00 5.22 H new ATOM 0 HD1 TYR A 14 27.030 1.319 1.427 1.00 22.50 H new ATOM 0 HD2 TYR A 14 24.457 -1.871 0.264 1.00 74.34 H new ATOM 0 HE1 TYR A 14 28.248 1.112 -0.696 1.00 31.24 H new ATOM 0 HE2 TYR A 14 25.676 -2.084 -1.857 1.00 75.11 H new ATOM 0 HH TYR A 14 27.323 -1.336 -3.125 1.00 64.44 H new ATOM 231 N ALA A 15 26.559 1.038 4.575 1.00 32.44 N ATOM 232 CA ALA A 15 27.645 1.865 5.084 1.00 3.52 C ATOM 233 C ALA A 15 28.361 1.180 6.243 1.00 44.01 C ATOM 234 O ALA A 15 29.589 1.215 6.336 1.00 54.54 O ATOM 235 CB ALA A 15 27.115 3.224 5.518 1.00 20.14 C ATOM 0 H ALA A 15 25.627 1.415 4.744 1.00 32.44 H new ATOM 0 HA ALA A 15 28.366 2.008 4.280 1.00 3.52 H new ATOM 0 HB1 ALA A 15 27.937 3.831 5.896 1.00 20.14 H new ATOM 0 HB2 ALA A 15 26.656 3.725 4.665 1.00 20.14 H new ATOM 0 HB3 ALA A 15 26.371 3.091 6.304 1.00 20.14 H new ATOM 241 N PHE A 16 27.587 0.557 7.125 1.00 4.04 N ATOM 242 CA PHE A 16 28.148 -0.135 8.280 1.00 62.43 C ATOM 243 C PHE A 16 29.203 -1.149 7.846 1.00 31.32 C ATOM 244 O PHE A 16 30.296 -1.203 8.408 1.00 43.44 O ATOM 245 CB PHE A 16 27.041 -0.839 9.066 1.00 33.54 C ATOM 246 CG PHE A 16 26.646 -0.118 10.323 1.00 4.32 C ATOM 247 CD1 PHE A 16 27.591 0.178 11.293 1.00 53.50 C ATOM 248 CD2 PHE A 16 25.332 0.265 10.535 1.00 53.04 C ATOM 249 CE1 PHE A 16 27.230 0.842 12.451 1.00 62.24 C ATOM 250 CE2 PHE A 16 24.965 0.929 11.690 1.00 3.13 C ATOM 251 CZ PHE A 16 25.916 1.219 12.649 1.00 23.40 C ATOM 0 H PHE A 16 26.570 0.517 7.062 1.00 4.04 H new ATOM 0 HA PHE A 16 28.624 0.607 8.921 1.00 62.43 H new ATOM 0 HB2 PHE A 16 26.164 -0.945 8.427 1.00 33.54 H new ATOM 0 HB3 PHE A 16 27.372 -1.845 9.323 1.00 33.54 H new ATOM 0 HD1 PHE A 16 28.620 -0.113 11.143 1.00 53.50 H new ATOM 0 HD2 PHE A 16 24.585 0.042 9.788 1.00 53.04 H new ATOM 0 HE1 PHE A 16 27.975 1.066 13.200 1.00 62.24 H new ATOM 0 HE2 PHE A 16 23.936 1.221 11.843 1.00 3.13 H new ATOM 0 HZ PHE A 16 25.633 1.740 13.552 1.00 23.40 H new ATOM 261 N GLY A 17 28.865 -1.953 6.842 1.00 23.34 N ATOM 262 CA GLY A 17 29.793 -2.955 6.350 1.00 34.34 C ATOM 263 C GLY A 17 31.087 -2.349 5.847 1.00 65.33 C ATOM 264 O GLY A 17 32.150 -2.960 5.955 1.00 21.43 O ATOM 0 H GLY A 17 27.966 -1.928 6.361 1.00 23.34 H new ATOM 0 HA2 GLY A 17 30.014 -3.664 7.148 1.00 34.34 H new ATOM 0 HA3 GLY A 17 29.322 -3.518 5.544 1.00 34.34 H new ATOM 268 N ALA A 18 30.999 -1.145 5.292 1.00 10.45 N ATOM 269 CA ALA A 18 32.173 -0.456 4.770 1.00 13.14 C ATOM 270 C ALA A 18 33.029 0.103 5.901 1.00 3.42 C ATOM 271 O ALA A 18 34.256 0.002 5.873 1.00 32.21 O ATOM 272 CB ALA A 18 31.753 0.658 3.823 1.00 11.30 C ATOM 0 H ALA A 18 30.127 -0.626 5.192 1.00 10.45 H new ATOM 0 HA ALA A 18 32.774 -1.179 4.219 1.00 13.14 H new ATOM 0 HB1 ALA A 18 32.639 1.164 3.441 1.00 11.30 H new ATOM 0 HB2 ALA A 18 31.189 0.235 2.991 1.00 11.30 H new ATOM 0 HB3 ALA A 18 31.129 1.374 4.358 1.00 11.30 H new ATOM 278 N VAL A 19 32.375 0.695 6.896 1.00 43.12 N ATOM 279 CA VAL A 19 33.077 1.271 8.037 1.00 63.52 C ATOM 280 C VAL A 19 34.010 0.250 8.680 1.00 15.11 C ATOM 281 O VAL A 19 35.034 0.610 9.260 1.00 73.15 O ATOM 282 CB VAL A 19 32.090 1.789 9.099 1.00 4.45 C ATOM 283 CG1 VAL A 19 32.838 2.265 10.336 1.00 60.21 C ATOM 284 CG2 VAL A 19 31.228 2.904 8.526 1.00 4.12 C ATOM 0 H VAL A 19 31.360 0.788 6.935 1.00 43.12 H new ATOM 0 HA VAL A 19 33.664 2.108 7.659 1.00 63.52 H new ATOM 0 HB VAL A 19 31.435 0.968 9.392 1.00 4.45 H new ATOM 0 HG11 VAL A 19 32.124 2.628 11.076 1.00 60.21 H new ATOM 0 HG12 VAL A 19 33.408 1.437 10.757 1.00 60.21 H new ATOM 0 HG13 VAL A 19 33.518 3.072 10.062 1.00 60.21 H new ATOM 0 HG21 VAL A 19 30.536 3.258 9.290 1.00 4.12 H new ATOM 0 HG22 VAL A 19 31.865 3.727 8.204 1.00 4.12 H new ATOM 0 HG23 VAL A 19 30.664 2.526 7.673 1.00 4.12 H new ATOM 294 N GLU A 20 33.647 -1.024 8.573 1.00 22.51 N ATOM 295 CA GLU A 20 34.452 -2.097 9.145 1.00 20.43 C ATOM 296 C GLU A 20 35.691 -2.361 8.294 1.00 30.23 C ATOM 297 O GLU A 20 36.792 -2.533 8.818 1.00 33.42 O ATOM 298 CB GLU A 20 33.623 -3.377 9.269 1.00 75.25 C ATOM 299 CG GLU A 20 32.172 -3.128 9.647 1.00 23.44 C ATOM 300 CD GLU A 20 31.618 -4.199 10.567 1.00 12.23 C ATOM 301 OE1 GLU A 20 31.101 -5.213 10.053 1.00 44.01 O ATOM 302 OE2 GLU A 20 31.700 -4.023 11.801 1.00 53.53 O ATOM 0 H GLU A 20 32.802 -1.338 8.096 1.00 22.51 H new ATOM 0 HA GLU A 20 34.774 -1.784 10.138 1.00 20.43 H new ATOM 0 HB2 GLU A 20 33.656 -3.914 8.321 1.00 75.25 H new ATOM 0 HB3 GLU A 20 34.079 -4.024 10.018 1.00 75.25 H new ATOM 0 HG2 GLU A 20 32.089 -2.157 10.134 1.00 23.44 H new ATOM 0 HG3 GLU A 20 31.567 -3.083 8.742 1.00 23.44 H new ATOM 309 N ARG A 21 35.503 -2.392 6.979 1.00 14.11 N ATOM 310 CA ARG A 21 36.604 -2.636 6.055 1.00 35.41 C ATOM 311 C ARG A 21 37.709 -1.601 6.240 1.00 13.30 C ATOM 312 O ARG A 21 38.878 -1.871 5.969 1.00 23.54 O ATOM 313 CB ARG A 21 36.101 -2.609 4.611 1.00 73.14 C ATOM 314 CG ARG A 21 35.835 -3.989 4.032 1.00 31.20 C ATOM 315 CD ARG A 21 34.504 -4.039 3.298 1.00 42.43 C ATOM 316 NE ARG A 21 34.472 -3.122 2.161 1.00 13.35 N ATOM 317 CZ ARG A 21 33.516 -3.128 1.239 1.00 32.11 C ATOM 318 NH1 ARG A 21 32.519 -3.999 1.319 1.00 51.43 N ATOM 319 NH2 ARG A 21 33.556 -2.262 0.235 1.00 54.04 N ATOM 0 H ARG A 21 34.598 -2.251 6.529 1.00 14.11 H new ATOM 0 HA ARG A 21 37.015 -3.622 6.271 1.00 35.41 H new ATOM 0 HB2 ARG A 21 35.183 -2.022 4.566 1.00 73.14 H new ATOM 0 HB3 ARG A 21 36.836 -2.099 3.989 1.00 73.14 H new ATOM 0 HG2 ARG A 21 36.639 -4.259 3.348 1.00 31.20 H new ATOM 0 HG3 ARG A 21 35.838 -4.728 4.834 1.00 31.20 H new ATOM 0 HD2 ARG A 21 34.320 -5.055 2.950 1.00 42.43 H new ATOM 0 HD3 ARG A 21 33.699 -3.788 3.989 1.00 42.43 H new ATOM 0 HE ARG A 21 35.225 -2.440 2.070 1.00 13.35 H new ATOM 0 HH11 ARG A 21 32.485 -4.666 2.090 1.00 51.43 H new ATOM 0 HH12 ARG A 21 31.786 -4.002 0.610 1.00 51.43 H new ATOM 0 HH21 ARG A 21 34.321 -1.591 0.171 1.00 54.04 H new ATOM 0 HH22 ARG A 21 32.821 -2.267 -0.473 1.00 54.04 H new ATOM 333 N ALA A 22 37.329 -0.414 6.702 1.00 1.11 N ATOM 334 CA ALA A 22 38.287 0.662 6.924 1.00 25.44 C ATOM 335 C ALA A 22 39.304 0.279 7.995 1.00 34.31 C ATOM 336 O ALA A 22 40.511 0.409 7.794 1.00 22.40 O ATOM 337 CB ALA A 22 37.563 1.942 7.315 1.00 64.52 C ATOM 0 H ALA A 22 36.364 -0.173 6.930 1.00 1.11 H new ATOM 0 HA ALA A 22 38.826 0.833 5.992 1.00 25.44 H new ATOM 0 HB1 ALA A 22 38.291 2.737 7.478 1.00 64.52 H new ATOM 0 HB2 ALA A 22 36.881 2.233 6.516 1.00 64.52 H new ATOM 0 HB3 ALA A 22 36.998 1.775 8.232 1.00 64.52 H new ATOM 343 N VAL A 23 38.807 -0.193 9.134 1.00 32.22 N ATOM 344 CA VAL A 23 39.672 -0.595 10.237 1.00 73.41 C ATOM 345 C VAL A 23 40.223 -2.000 10.019 1.00 43.23 C ATOM 346 O VAL A 23 41.284 -2.350 10.538 1.00 40.20 O ATOM 347 CB VAL A 23 38.922 -0.553 11.582 1.00 65.20 C ATOM 348 CG1 VAL A 23 39.907 -0.500 12.740 1.00 30.13 C ATOM 349 CG2 VAL A 23 37.972 0.633 11.625 1.00 53.43 C ATOM 0 H VAL A 23 37.810 -0.306 9.317 1.00 32.22 H new ATOM 0 HA VAL A 23 40.498 0.116 10.267 1.00 73.41 H new ATOM 0 HB VAL A 23 38.332 -1.465 11.679 1.00 65.20 H new ATOM 0 HG11 VAL A 23 39.360 -0.471 13.682 1.00 30.13 H new ATOM 0 HG12 VAL A 23 40.543 -1.385 12.717 1.00 30.13 H new ATOM 0 HG13 VAL A 23 40.525 0.394 12.651 1.00 30.13 H new ATOM 0 HG21 VAL A 23 37.451 0.647 12.582 1.00 53.43 H new ATOM 0 HG22 VAL A 23 38.538 1.557 11.506 1.00 53.43 H new ATOM 0 HG23 VAL A 23 37.245 0.547 10.817 1.00 53.43 H new ATOM 359 N LEU A 24 39.497 -2.801 9.247 1.00 64.11 N ATOM 360 CA LEU A 24 39.914 -4.169 8.958 1.00 30.15 C ATOM 361 C LEU A 24 41.347 -4.203 8.437 1.00 72.45 C ATOM 362 O LEU A 24 42.158 -5.018 8.874 1.00 62.23 O ATOM 363 CB LEU A 24 38.971 -4.805 7.936 1.00 62.34 C ATOM 364 CG LEU A 24 38.559 -6.252 8.211 1.00 1.24 C ATOM 365 CD1 LEU A 24 39.785 -7.122 8.441 1.00 3.40 C ATOM 366 CD2 LEU A 24 37.622 -6.321 9.409 1.00 44.53 C ATOM 0 H LEU A 24 38.617 -2.527 8.810 1.00 64.11 H new ATOM 0 HA LEU A 24 39.872 -4.740 9.886 1.00 30.15 H new ATOM 0 HB2 LEU A 24 38.069 -4.197 7.877 1.00 62.34 H new ATOM 0 HB3 LEU A 24 39.448 -4.764 6.957 1.00 62.34 H new ATOM 0 HG LEU A 24 38.029 -6.631 7.337 1.00 1.24 H new ATOM 0 HD11 LEU A 24 39.472 -8.148 8.635 1.00 3.40 H new ATOM 0 HD12 LEU A 24 40.420 -7.098 7.555 1.00 3.40 H new ATOM 0 HD13 LEU A 24 40.343 -6.745 9.298 1.00 3.40 H new ATOM 0 HD21 LEU A 24 37.339 -7.358 9.590 1.00 44.53 H new ATOM 0 HD22 LEU A 24 38.127 -5.923 10.289 1.00 44.53 H new ATOM 0 HD23 LEU A 24 36.728 -5.731 9.206 1.00 44.53 H new