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 19.095 -2.827 3.655 1.00 31.10 N ATOM 154 CA TYR A 10 19.906 -2.280 2.573 1.00 35.25 C ATOM 155 C TYR A 10 20.575 -0.977 3.000 1.00 62.33 C ATOM 156 O TYR A 10 21.787 -0.816 2.863 1.00 44.20 O ATOM 157 CB TYR A 10 19.044 -2.041 1.333 1.00 73.45 C ATOM 158 CG TYR A 10 18.636 -3.314 0.625 1.00 54.43 C ATOM 159 CD1 TYR A 10 17.560 -4.069 1.076 1.00 1.44 C ATOM 160 CD2 TYR A 10 19.326 -3.761 -0.495 1.00 32.32 C ATOM 161 CE1 TYR A 10 17.184 -5.232 0.433 1.00 30.15 C ATOM 162 CE2 TYR A 10 18.956 -4.923 -1.145 1.00 11.41 C ATOM 163 CZ TYR A 10 17.885 -5.655 -0.677 1.00 14.40 C ATOM 164 OH TYR A 10 17.514 -6.813 -1.321 1.00 12.21 O ATOM 0 HA TYR A 10 20.684 -3.005 2.333 1.00 35.25 H new ATOM 0 HB2 TYR A 10 18.147 -1.494 1.624 1.00 73.45 H new ATOM 0 HB3 TYR A 10 19.592 -1.407 0.636 1.00 73.45 H new ATOM 0 HD1 TYR A 10 17.008 -3.741 1.944 1.00 1.44 H new ATOM 0 HD2 TYR A 10 20.166 -3.191 -0.864 1.00 32.32 H new ATOM 0 HE1 TYR A 10 16.346 -5.807 0.797 1.00 30.15 H new ATOM 0 HE2 TYR A 10 19.503 -5.256 -2.015 1.00 11.41 H new ATOM 0 HH TYR A 10 18.109 -6.968 -2.084 1.00 12.21 H new ATOM 174 N ALA A 11 19.776 -0.051 3.518 1.00 54.32 N ATOM 175 CA ALA A 11 20.290 1.237 3.967 1.00 14.21 C ATOM 176 C ALA A 11 21.123 1.084 5.235 1.00 64.54 C ATOM 177 O ALA A 11 22.292 1.471 5.271 1.00 72.43 O ATOM 178 CB ALA A 11 19.144 2.210 4.202 1.00 55.03 C ATOM 0 H ALA A 11 18.770 -0.168 3.637 1.00 54.32 H new ATOM 0 HA ALA A 11 20.936 1.635 3.184 1.00 14.21 H new ATOM 0 HB1 ALA A 11 19.543 3.168 4.537 1.00 55.03 H new ATOM 0 HB2 ALA A 11 18.591 2.352 3.273 1.00 55.03 H new ATOM 0 HB3 ALA A 11 18.476 1.808 4.964 1.00 55.03 H new ATOM 184 N ILE A 12 20.516 0.517 6.272 1.00 51.51 N ATOM 185 CA ILE A 12 21.203 0.313 7.541 1.00 63.12 C ATOM 186 C ILE A 12 22.520 -0.430 7.339 1.00 34.14 C ATOM 187 O ILE A 12 23.557 -0.031 7.867 1.00 51.13 O ATOM 188 CB ILE A 12 20.329 -0.475 8.534 1.00 11.22 C ATOM 189 CG1 ILE A 12 19.018 0.269 8.794 1.00 15.33 C ATOM 190 CG2 ILE A 12 21.082 -0.704 9.836 1.00 14.44 C ATOM 191 CD1 ILE A 12 17.798 -0.625 8.758 1.00 50.11 C ATOM 0 H ILE A 12 19.550 0.191 6.258 1.00 51.51 H new ATOM 0 HA ILE A 12 21.405 1.302 7.953 1.00 63.12 H new ATOM 0 HB ILE A 12 20.094 -1.446 8.098 1.00 11.22 H new ATOM 0 HG12 ILE A 12 19.073 0.756 9.768 1.00 15.33 H new ATOM 0 HG13 ILE A 12 18.903 1.057 8.050 1.00 15.33 H new ATOM 0 HG21 ILE A 12 20.451 -1.262 10.528 1.00 14.44 H new ATOM 0 HG22 ILE A 12 21.991 -1.271 9.636 1.00 14.44 H new ATOM 0 HG23 ILE A 12 21.344 0.257 10.279 1.00 14.44 H new ATOM 0 HD11 ILE A 12 16.905 -0.030 8.951 1.00 50.11 H new ATOM 0 HD12 ILE A 12 17.718 -1.092 7.776 1.00 50.11 H new ATOM 0 HD13 ILE A 12 17.891 -1.398 9.521 1.00 50.11 H new ATOM 203 N GLY A 13 22.470 -1.514 6.570 1.00 13.33 N ATOM 204 CA GLY A 13 23.665 -2.295 6.311 1.00 51.11 C ATOM 205 C GLY A 13 24.712 -1.515 5.541 1.00 52.41 C ATOM 206 O GLY A 13 25.910 -1.753 5.693 1.00 2.20 O ATOM 0 H GLY A 13 21.623 -1.865 6.122 1.00 13.33 H new ATOM 0 HA2 GLY A 13 24.089 -2.629 7.258 1.00 51.11 H new ATOM 0 HA3 GLY A 13 23.396 -3.189 5.749 1.00 51.11 H new ATOM 210 N TYR A 14 24.260 -0.581 4.711 1.00 73.21 N ATOM 211 CA TYR A 14 25.166 0.234 3.911 1.00 71.02 C ATOM 212 C TYR A 14 26.190 0.938 4.796 1.00 51.54 C ATOM 213 O TYR A 14 27.394 0.853 4.559 1.00 45.10 O ATOM 214 CB TYR A 14 24.378 1.266 3.102 1.00 10.14 C ATOM 215 CG TYR A 14 25.158 1.856 1.949 1.00 21.13 C ATOM 216 CD1 TYR A 14 26.021 2.927 2.144 1.00 13.51 C ATOM 217 CD2 TYR A 14 25.033 1.341 0.665 1.00 62.31 C ATOM 218 CE1 TYR A 14 26.735 3.470 1.093 1.00 33.23 C ATOM 219 CE2 TYR A 14 25.744 1.876 -0.392 1.00 24.23 C ATOM 220 CZ TYR A 14 26.593 2.940 -0.173 1.00 4.55 C ATOM 221 OH TYR A 14 27.304 3.477 -1.222 1.00 0.03 O ATOM 0 H TYR A 14 23.271 -0.370 4.575 1.00 73.21 H new ATOM 0 HA TYR A 14 25.698 -0.425 3.225 1.00 71.02 H new ATOM 0 HB2 TYR A 14 23.473 0.798 2.715 1.00 10.14 H new ATOM 0 HB3 TYR A 14 24.062 2.071 3.766 1.00 10.14 H new ATOM 0 HD1 TYR A 14 26.136 3.342 3.134 1.00 13.51 H new ATOM 0 HD2 TYR A 14 24.368 0.508 0.490 1.00 62.31 H new ATOM 0 HE1 TYR A 14 27.400 4.304 1.261 1.00 33.23 H new ATOM 0 HE2 TYR A 14 25.635 1.463 -1.384 1.00 24.23 H new ATOM 0 HH TYR A 14 27.092 2.989 -2.045 1.00 0.03 H new ATOM 231 N ALA A 15 25.701 1.634 5.817 1.00 54.33 N ATOM 232 CA ALA A 15 26.572 2.352 6.739 1.00 34.34 C ATOM 233 C ALA A 15 27.396 1.384 7.582 1.00 74.35 C ATOM 234 O ALA A 15 28.578 1.617 7.835 1.00 14.04 O ATOM 235 CB ALA A 15 25.751 3.267 7.636 1.00 41.43 C ATOM 0 H ALA A 15 24.706 1.716 6.026 1.00 54.33 H new ATOM 0 HA ALA A 15 27.261 2.959 6.151 1.00 34.34 H new ATOM 0 HB1 ALA A 15 26.414 3.797 8.320 1.00 41.43 H new ATOM 0 HB2 ALA A 15 25.210 3.988 7.023 1.00 41.43 H new ATOM 0 HB3 ALA A 15 25.040 2.672 8.209 1.00 41.43 H new ATOM 241 N PHE A 16 26.764 0.297 8.013 1.00 64.32 N ATOM 242 CA PHE A 16 27.439 -0.706 8.828 1.00 22.33 C ATOM 243 C PHE A 16 28.664 -1.260 8.106 1.00 31.30 C ATOM 244 O PHE A 16 29.769 -1.261 8.646 1.00 21.42 O ATOM 245 CB PHE A 16 26.478 -1.845 9.173 1.00 74.53 C ATOM 246 CG PHE A 16 25.916 -1.756 10.563 1.00 22.30 C ATOM 247 CD1 PHE A 16 26.758 -1.698 11.662 1.00 62.21 C ATOM 248 CD2 PHE A 16 24.547 -1.730 10.771 1.00 34.10 C ATOM 249 CE1 PHE A 16 26.244 -1.617 12.942 1.00 20.02 C ATOM 250 CE2 PHE A 16 24.027 -1.648 12.049 1.00 34.51 C ATOM 251 CZ PHE A 16 24.877 -1.591 13.136 1.00 13.20 C ATOM 0 H PHE A 16 25.786 0.089 7.811 1.00 64.32 H new ATOM 0 HA PHE A 16 27.769 -0.226 9.750 1.00 22.33 H new ATOM 0 HB2 PHE A 16 25.656 -1.846 8.457 1.00 74.53 H new ATOM 0 HB3 PHE A 16 26.999 -2.796 9.061 1.00 74.53 H new ATOM 0 HD1 PHE A 16 27.828 -1.716 11.516 1.00 62.21 H new ATOM 0 HD2 PHE A 16 23.878 -1.774 9.924 1.00 34.10 H new ATOM 0 HE1 PHE A 16 26.911 -1.574 13.790 1.00 20.02 H new ATOM 0 HE2 PHE A 16 22.957 -1.629 12.197 1.00 34.51 H new ATOM 0 HZ PHE A 16 24.473 -1.526 14.136 1.00 13.20 H new ATOM 261 N GLY A 17 28.458 -1.732 6.880 1.00 54.21 N ATOM 262 CA GLY A 17 29.553 -2.283 6.103 1.00 14.12 C ATOM 263 C GLY A 17 30.715 -1.319 5.975 1.00 41.33 C ATOM 264 O GLY A 17 31.873 -1.734 5.938 1.00 41.41 O ATOM 0 H GLY A 17 27.552 -1.743 6.411 1.00 54.21 H new ATOM 0 HA2 GLY A 17 29.899 -3.204 6.571 1.00 14.12 H new ATOM 0 HA3 GLY A 17 29.192 -2.547 5.109 1.00 14.12 H new ATOM 268 N ALA A 18 30.406 -0.028 5.905 1.00 44.04 N ATOM 269 CA ALA A 18 31.435 0.998 5.780 1.00 75.33 C ATOM 270 C ALA A 18 32.153 1.219 7.106 1.00 10.23 C ATOM 271 O ALA A 18 33.377 1.347 7.147 1.00 13.14 O ATOM 272 CB ALA A 18 30.823 2.300 5.284 1.00 3.03 C ATOM 0 H ALA A 18 29.452 0.332 5.933 1.00 44.04 H new ATOM 0 HA ALA A 18 32.170 0.655 5.052 1.00 75.33 H new ATOM 0 HB1 ALA A 18 31.602 3.057 5.195 1.00 3.03 H new ATOM 0 HB2 ALA A 18 30.362 2.137 4.310 1.00 3.03 H new ATOM 0 HB3 ALA A 18 30.066 2.639 5.991 1.00 3.03 H new ATOM 278 N VAL A 19 31.384 1.264 8.190 1.00 5.40 N ATOM 279 CA VAL A 19 31.948 1.470 9.519 1.00 50.31 C ATOM 280 C VAL A 19 33.048 0.456 9.813 1.00 52.25 C ATOM 281 O VAL A 19 33.981 0.738 10.564 1.00 54.32 O ATOM 282 CB VAL A 19 30.865 1.367 10.610 1.00 44.43 C ATOM 283 CG1 VAL A 19 31.491 1.453 11.993 1.00 5.43 C ATOM 284 CG2 VAL A 19 29.816 2.452 10.422 1.00 12.40 C ATOM 0 H VAL A 19 30.369 1.161 8.174 1.00 5.40 H new ATOM 0 HA VAL A 19 32.371 2.474 9.531 1.00 50.31 H new ATOM 0 HB VAL A 19 30.373 0.398 10.520 1.00 44.43 H new ATOM 0 HG11 VAL A 19 30.711 1.378 12.751 1.00 5.43 H new ATOM 0 HG12 VAL A 19 32.202 0.637 12.122 1.00 5.43 H new ATOM 0 HG13 VAL A 19 32.010 2.406 12.099 1.00 5.43 H new ATOM 0 HG21 VAL A 19 29.059 2.365 11.201 1.00 12.40 H new ATOM 0 HG22 VAL A 19 30.290 3.431 10.485 1.00 12.40 H new ATOM 0 HG23 VAL A 19 29.346 2.339 9.445 1.00 12.40 H new ATOM 294 N GLU A 20 32.931 -0.725 9.214 1.00 23.10 N ATOM 295 CA GLU A 20 33.917 -1.782 9.412 1.00 14.43 C ATOM 296 C GLU A 20 35.192 -1.491 8.626 1.00 13.11 C ATOM 297 O GLU A 20 36.298 -1.603 9.154 1.00 2.42 O ATOM 298 CB GLU A 20 33.340 -3.134 8.988 1.00 54.33 C ATOM 299 CG GLU A 20 31.865 -3.296 9.314 1.00 14.33 C ATOM 300 CD GLU A 20 31.505 -4.717 9.701 1.00 63.22 C ATOM 301 OE1 GLU A 20 31.843 -5.129 10.830 1.00 0.02 O ATOM 302 OE2 GLU A 20 30.886 -5.418 8.873 1.00 13.21 O ATOM 0 H GLU A 20 32.165 -0.974 8.589 1.00 23.10 H new ATOM 0 HA GLU A 20 34.165 -1.818 10.473 1.00 14.43 H new ATOM 0 HB2 GLU A 20 33.482 -3.259 7.915 1.00 54.33 H new ATOM 0 HB3 GLU A 20 33.901 -3.929 9.479 1.00 54.33 H new ATOM 0 HG2 GLU A 20 31.601 -2.623 10.130 1.00 14.33 H new ATOM 0 HG3 GLU A 20 31.271 -2.997 8.450 1.00 14.33 H new ATOM 309 N ARG A 21 35.028 -1.118 7.361 1.00 32.10 N ATOM 310 CA ARG A 21 36.165 -0.813 6.501 1.00 72.11 C ATOM 311 C ARG A 21 37.003 0.318 7.089 1.00 43.10 C ATOM 312 O ARG A 21 38.225 0.339 6.942 1.00 11.51 O ATOM 313 CB ARG A 21 35.684 -0.431 5.100 1.00 13.41 C ATOM 314 CG ARG A 21 35.798 -1.558 4.088 1.00 60.53 C ATOM 315 CD ARG A 21 34.472 -2.280 3.906 1.00 60.33 C ATOM 316 NE ARG A 21 34.484 -3.162 2.742 1.00 62.23 N ATOM 317 CZ ARG A 21 33.493 -3.993 2.439 1.00 71.03 C ATOM 318 NH1 ARG A 21 32.416 -4.054 3.210 1.00 60.53 N ATOM 319 NH2 ARG A 21 33.578 -4.764 1.362 1.00 35.22 N ATOM 0 H ARG A 21 34.119 -1.020 6.909 1.00 32.10 H new ATOM 0 HA ARG A 21 36.787 -1.705 6.433 1.00 72.11 H new ATOM 0 HB2 ARG A 21 34.644 -0.110 5.157 1.00 13.41 H new ATOM 0 HB3 ARG A 21 36.262 0.423 4.747 1.00 13.41 H new ATOM 0 HG2 ARG A 21 36.129 -1.156 3.130 1.00 60.53 H new ATOM 0 HG3 ARG A 21 36.558 -2.267 4.416 1.00 60.53 H new ATOM 0 HD2 ARG A 21 34.251 -2.863 4.800 1.00 60.33 H new ATOM 0 HD3 ARG A 21 33.672 -1.547 3.797 1.00 60.33 H new ATOM 0 HE ARG A 21 35.298 -3.139 2.128 1.00 62.23 H new ATOM 0 HH11 ARG A 21 32.347 -3.462 4.038 1.00 60.53 H new ATOM 0 HH12 ARG A 21 31.656 -4.693 2.975 1.00 60.53 H new ATOM 0 HH21 ARG A 21 34.405 -4.719 0.766 1.00 35.22 H new ATOM 0 HH22 ARG A 21 32.817 -5.402 1.130 1.00 35.22 H new ATOM 333 N ALA A 22 36.338 1.257 7.754 1.00 31.44 N ATOM 334 CA ALA A 22 37.022 2.390 8.366 1.00 75.44 C ATOM 335 C ALA A 22 38.090 1.921 9.348 1.00 51.42 C ATOM 336 O ALA A 22 39.229 2.386 9.310 1.00 42.25 O ATOM 337 CB ALA A 22 36.019 3.296 9.065 1.00 24.22 C ATOM 0 H ALA A 22 35.326 1.256 7.883 1.00 31.44 H new ATOM 0 HA ALA A 22 37.516 2.955 7.576 1.00 75.44 H new ATOM 0 HB1 ALA A 22 36.543 4.138 9.518 1.00 24.22 H new ATOM 0 HB2 ALA A 22 35.296 3.667 8.339 1.00 24.22 H new ATOM 0 HB3 ALA A 22 35.499 2.733 9.840 1.00 24.22 H new ATOM 343 N VAL A 23 37.715 0.999 10.228 1.00 35.21 N ATOM 344 CA VAL A 23 38.641 0.467 11.221 1.00 51.43 C ATOM 345 C VAL A 23 39.538 -0.607 10.616 1.00 50.54 C ATOM 346 O VAL A 23 40.675 -0.797 11.048 1.00 24.33 O ATOM 347 CB VAL A 23 37.891 -0.126 12.428 1.00 75.23 C ATOM 348 CG1 VAL A 23 38.815 -0.233 13.631 1.00 34.12 C ATOM 349 CG2 VAL A 23 36.666 0.713 12.758 1.00 12.34 C ATOM 0 H VAL A 23 36.776 0.604 10.274 1.00 35.21 H new ATOM 0 HA VAL A 23 39.255 1.301 11.559 1.00 51.43 H new ATOM 0 HB VAL A 23 37.556 -1.130 12.168 1.00 75.23 H new ATOM 0 HG11 VAL A 23 38.267 -0.654 14.474 1.00 34.12 H new ATOM 0 HG12 VAL A 23 39.658 -0.880 13.386 1.00 34.12 H new ATOM 0 HG13 VAL A 23 39.183 0.758 13.896 1.00 34.12 H new ATOM 0 HG21 VAL A 23 36.148 0.280 13.613 1.00 12.34 H new ATOM 0 HG22 VAL A 23 36.976 1.730 12.998 1.00 12.34 H new ATOM 0 HG23 VAL A 23 35.995 0.731 11.899 1.00 12.34 H new ATOM 359 N LEU A 24 39.020 -1.306 9.612 1.00 12.20 N ATOM 360 CA LEU A 24 39.774 -2.362 8.946 1.00 41.35 C ATOM 361 C LEU A 24 41.133 -1.849 8.479 1.00 53.12 C ATOM 362 O LEU A 24 42.122 -2.580 8.492 1.00 74.54 O ATOM 363 CB LEU A 24 38.984 -2.905 7.753 1.00 24.15 C ATOM 364 CG LEU A 24 39.074 -4.414 7.520 1.00 4.42 C ATOM 365 CD1 LEU A 24 37.739 -5.080 7.814 1.00 3.25 C ATOM 366 CD2 LEU A 24 39.516 -4.707 6.094 1.00 62.30 C ATOM 0 H LEU A 24 38.081 -1.160 9.241 1.00 12.20 H new ATOM 0 HA LEU A 24 39.937 -3.166 9.663 1.00 41.35 H new ATOM 0 HB2 LEU A 24 37.935 -2.640 7.886 1.00 24.15 H new ATOM 0 HB3 LEU A 24 39.329 -2.397 6.852 1.00 24.15 H new ATOM 0 HG LEU A 24 39.819 -4.824 8.202 1.00 4.42 H new ATOM 0 HD11 LEU A 24 37.822 -6.153 7.643 1.00 3.25 H new ATOM 0 HD12 LEU A 24 37.463 -4.899 8.853 1.00 3.25 H new ATOM 0 HD13 LEU A 24 36.974 -4.666 7.158 1.00 3.25 H new ATOM 0 HD21 LEU A 24 39.575 -5.785 5.946 1.00 62.30 H new ATOM 0 HD22 LEU A 24 38.795 -4.283 5.395 1.00 62.30 H new ATOM 0 HD23 LEU A 24 40.496 -4.263 5.918 1.00 62.30 H new