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 18.646 -1.153 0.652 1.00 20.32 N ATOM 154 CA TYR A 10 19.529 -0.634 -0.385 1.00 3.31 C ATOM 155 C TYR A 10 20.336 0.554 0.131 1.00 21.12 C ATOM 156 O TYR A 10 21.566 0.515 0.167 1.00 74.05 O ATOM 157 CB TYR A 10 18.719 -0.218 -1.614 1.00 34.43 C ATOM 158 CG TYR A 10 18.260 -1.385 -2.459 1.00 44.15 C ATOM 159 CD1 TYR A 10 17.284 -2.261 -2.000 1.00 3.55 C ATOM 160 CD2 TYR A 10 18.804 -1.612 -3.718 1.00 32.33 C ATOM 161 CE1 TYR A 10 16.863 -3.328 -2.768 1.00 71.23 C ATOM 162 CE2 TYR A 10 18.387 -2.676 -4.494 1.00 25.41 C ATOM 163 CZ TYR A 10 17.417 -3.532 -4.015 1.00 1.41 C ATOM 164 OH TYR A 10 17.001 -4.594 -4.785 1.00 13.44 O ATOM 0 HA TYR A 10 20.222 -1.427 -0.666 1.00 3.31 H new ATOM 0 HB2 TYR A 10 17.847 0.350 -1.289 1.00 34.43 H new ATOM 0 HB3 TYR A 10 19.323 0.449 -2.228 1.00 34.43 H new ATOM 0 HD1 TYR A 10 16.847 -2.104 -1.025 1.00 3.55 H new ATOM 0 HD2 TYR A 10 19.565 -0.945 -4.096 1.00 32.33 H new ATOM 0 HE1 TYR A 10 16.104 -4.000 -2.395 1.00 71.23 H new ATOM 0 HE2 TYR A 10 18.818 -2.837 -5.471 1.00 25.41 H new ATOM 0 HH TYR A 10 17.490 -4.593 -5.634 1.00 13.44 H new ATOM 174 N ALA A 11 19.634 1.609 0.531 1.00 33.22 N ATOM 175 CA ALA A 11 20.283 2.807 1.048 1.00 13.22 C ATOM 176 C ALA A 11 20.918 2.544 2.409 1.00 20.32 C ATOM 177 O ALA A 11 22.090 2.852 2.628 1.00 51.33 O ATOM 178 CB ALA A 11 19.283 3.950 1.143 1.00 74.02 C ATOM 0 H ALA A 11 18.615 1.658 0.507 1.00 33.22 H new ATOM 0 HA ALA A 11 21.076 3.088 0.355 1.00 13.22 H new ATOM 0 HB1 ALA A 11 19.782 4.838 1.531 1.00 74.02 H new ATOM 0 HB2 ALA A 11 18.879 4.163 0.153 1.00 74.02 H new ATOM 0 HB3 ALA A 11 18.471 3.668 1.813 1.00 74.02 H new ATOM 184 N ILE A 12 20.138 1.973 3.321 1.00 72.34 N ATOM 185 CA ILE A 12 20.625 1.668 4.660 1.00 63.10 C ATOM 186 C ILE A 12 21.895 0.825 4.604 1.00 34.43 C ATOM 187 O ILE A 12 22.901 1.157 5.229 1.00 31.42 O ATOM 188 CB ILE A 12 19.563 0.922 5.490 1.00 41.54 C ATOM 189 CG1 ILE A 12 18.291 1.764 5.604 1.00 54.32 C ATOM 190 CG2 ILE A 12 20.109 0.587 6.870 1.00 75.04 C ATOM 191 CD1 ILE A 12 17.037 1.024 5.193 1.00 22.43 C ATOM 0 H ILE A 12 19.166 1.712 3.156 1.00 72.34 H new ATOM 0 HA ILE A 12 20.845 2.621 5.140 1.00 63.10 H new ATOM 0 HB ILE A 12 19.315 -0.010 4.983 1.00 41.54 H new ATOM 0 HG12 ILE A 12 18.181 2.104 6.634 1.00 54.32 H new ATOM 0 HG13 ILE A 12 18.397 2.654 4.984 1.00 54.32 H new ATOM 0 HG21 ILE A 12 19.347 0.060 7.445 1.00 75.04 H new ATOM 0 HG22 ILE A 12 20.990 -0.047 6.769 1.00 75.04 H new ATOM 0 HG23 ILE A 12 20.381 1.507 7.387 1.00 75.04 H new ATOM 0 HD11 ILE A 12 16.175 1.682 5.299 1.00 22.43 H new ATOM 0 HD12 ILE A 12 17.126 0.707 4.154 1.00 22.43 H new ATOM 0 HD13 ILE A 12 16.906 0.149 5.829 1.00 22.43 H new ATOM 203 N GLY A 13 21.840 -0.269 3.849 1.00 12.43 N ATOM 204 CA GLY A 13 22.992 -1.142 3.724 1.00 30.11 C ATOM 205 C GLY A 13 24.170 -0.457 3.061 1.00 52.45 C ATOM 206 O GLY A 13 25.324 -0.782 3.339 1.00 61.41 O ATOM 0 H GLY A 13 21.018 -0.565 3.322 1.00 12.43 H new ATOM 0 HA2 GLY A 13 23.288 -1.491 4.713 1.00 30.11 H new ATOM 0 HA3 GLY A 13 22.715 -2.023 3.145 1.00 30.11 H new ATOM 210 N TYR A 14 23.879 0.494 2.180 1.00 43.15 N ATOM 211 CA TYR A 14 24.924 1.224 1.471 1.00 54.50 C ATOM 212 C TYR A 14 25.874 1.904 2.452 1.00 41.43 C ATOM 213 O TYR A 14 27.091 1.742 2.368 1.00 70.21 O ATOM 214 CB TYR A 14 24.303 2.267 0.539 1.00 64.32 C ATOM 215 CG TYR A 14 25.252 2.765 -0.528 1.00 53.50 C ATOM 216 CD1 TYR A 14 26.148 3.794 -0.263 1.00 70.54 C ATOM 217 CD2 TYR A 14 25.252 2.208 -1.801 1.00 31.43 C ATOM 218 CE1 TYR A 14 27.015 4.253 -1.235 1.00 65.34 C ATOM 219 CE2 TYR A 14 26.117 2.660 -2.779 1.00 31.55 C ATOM 220 CZ TYR A 14 26.996 3.683 -2.491 1.00 63.52 C ATOM 221 OH TYR A 14 27.860 4.136 -3.462 1.00 11.23 O ATOM 0 H TYR A 14 22.929 0.777 1.940 1.00 43.15 H new ATOM 0 HA TYR A 14 25.494 0.509 0.878 1.00 54.50 H new ATOM 0 HB2 TYR A 14 23.424 1.836 0.060 1.00 64.32 H new ATOM 0 HB3 TYR A 14 23.960 3.114 1.133 1.00 64.32 H new ATOM 0 HD1 TYR A 14 26.166 4.242 0.719 1.00 70.54 H new ATOM 0 HD2 TYR A 14 24.564 1.408 -2.030 1.00 31.43 H new ATOM 0 HE1 TYR A 14 27.704 5.054 -1.013 1.00 65.34 H new ATOM 0 HE2 TYR A 14 26.105 2.215 -3.763 1.00 31.55 H new ATOM 0 HH TYR A 14 27.719 3.628 -4.288 1.00 11.23 H new ATOM 231 N ALA A 15 25.308 2.667 3.382 1.00 63.32 N ATOM 232 CA ALA A 15 26.103 3.370 4.381 1.00 65.32 C ATOM 233 C ALA A 15 26.759 2.391 5.349 1.00 62.32 C ATOM 234 O ALA A 15 27.921 2.555 5.722 1.00 40.13 O ATOM 235 CB ALA A 15 25.238 4.365 5.139 1.00 30.03 C ATOM 0 H ALA A 15 24.302 2.814 3.464 1.00 63.32 H new ATOM 0 HA ALA A 15 26.894 3.913 3.864 1.00 65.32 H new ATOM 0 HB1 ALA A 15 25.845 4.883 5.882 1.00 30.03 H new ATOM 0 HB2 ALA A 15 24.822 5.091 4.441 1.00 30.03 H new ATOM 0 HB3 ALA A 15 24.427 3.835 5.639 1.00 30.03 H new ATOM 241 N PHE A 16 26.007 1.372 5.753 1.00 43.20 N ATOM 242 CA PHE A 16 26.515 0.367 6.679 1.00 4.35 C ATOM 243 C PHE A 16 27.829 -0.223 6.175 1.00 2.31 C ATOM 244 O PHE A 16 28.817 -0.283 6.906 1.00 13.33 O ATOM 245 CB PHE A 16 25.484 -0.746 6.873 1.00 62.40 C ATOM 246 CG PHE A 16 24.923 -0.809 8.265 1.00 44.20 C ATOM 247 CD1 PHE A 16 25.744 -1.093 9.345 1.00 42.14 C ATOM 248 CD2 PHE A 16 23.576 -0.583 8.494 1.00 52.20 C ATOM 249 CE1 PHE A 16 25.230 -1.152 10.626 1.00 4.33 C ATOM 250 CE2 PHE A 16 23.056 -0.640 9.774 1.00 44.24 C ATOM 251 CZ PHE A 16 23.885 -0.924 10.841 1.00 2.43 C ATOM 0 H PHE A 16 25.044 1.221 5.453 1.00 43.20 H new ATOM 0 HA PHE A 16 26.699 0.853 7.637 1.00 4.35 H new ATOM 0 HB2 PHE A 16 24.667 -0.600 6.167 1.00 62.40 H new ATOM 0 HB3 PHE A 16 25.946 -1.704 6.632 1.00 62.40 H new ATOM 0 HD1 PHE A 16 26.797 -1.270 9.183 1.00 42.14 H new ATOM 0 HD2 PHE A 16 22.924 -0.360 7.663 1.00 52.20 H new ATOM 0 HE1 PHE A 16 25.880 -1.376 11.459 1.00 4.33 H new ATOM 0 HE2 PHE A 16 22.003 -0.463 9.939 1.00 44.24 H new ATOM 0 HZ PHE A 16 23.482 -0.968 11.842 1.00 2.43 H new ATOM 261 N GLY A 17 27.832 -0.658 4.919 1.00 71.23 N ATOM 262 CA GLY A 17 29.028 -1.239 4.337 1.00 2.44 C ATOM 263 C GLY A 17 30.227 -0.316 4.436 1.00 52.14 C ATOM 264 O GLY A 17 31.358 -0.772 4.598 1.00 61.21 O ATOM 0 H GLY A 17 27.027 -0.618 4.294 1.00 71.23 H new ATOM 0 HA2 GLY A 17 29.254 -2.179 4.841 1.00 2.44 H new ATOM 0 HA3 GLY A 17 28.841 -1.476 3.290 1.00 2.44 H new ATOM 268 N ALA A 18 29.979 0.986 4.335 1.00 22.03 N ATOM 269 CA ALA A 18 31.047 1.975 4.414 1.00 21.02 C ATOM 270 C ALA A 18 31.524 2.154 5.851 1.00 2.34 C ATOM 271 O ALA A 18 32.725 2.237 6.112 1.00 74.31 O ATOM 272 CB ALA A 18 30.578 3.305 3.842 1.00 64.42 C ATOM 0 H ALA A 18 29.048 1.380 4.198 1.00 22.03 H new ATOM 0 HA ALA A 18 31.888 1.614 3.822 1.00 21.02 H new ATOM 0 HB1 ALA A 18 31.386 4.034 3.907 1.00 64.42 H new ATOM 0 HB2 ALA A 18 30.293 3.172 2.798 1.00 64.42 H new ATOM 0 HB3 ALA A 18 29.719 3.663 4.410 1.00 64.42 H new ATOM 278 N VAL A 19 30.576 2.215 6.782 1.00 65.35 N ATOM 279 CA VAL A 19 30.900 2.384 8.193 1.00 3.00 C ATOM 280 C VAL A 19 31.895 1.327 8.659 1.00 2.12 C ATOM 281 O VAL A 19 32.693 1.569 9.564 1.00 21.42 O ATOM 282 CB VAL A 19 29.638 2.308 9.072 1.00 74.44 C ATOM 283 CG1 VAL A 19 30.009 2.354 10.546 1.00 61.01 C ATOM 284 CG2 VAL A 19 28.676 3.432 8.720 1.00 14.51 C ATOM 0 H VAL A 19 29.578 2.150 6.584 1.00 65.35 H new ATOM 0 HA VAL A 19 31.348 3.372 8.298 1.00 3.00 H new ATOM 0 HB VAL A 19 29.138 1.359 8.878 1.00 74.44 H new ATOM 0 HG11 VAL A 19 29.104 2.299 11.151 1.00 61.01 H new ATOM 0 HG12 VAL A 19 30.657 1.510 10.785 1.00 61.01 H new ATOM 0 HG13 VAL A 19 30.533 3.286 10.760 1.00 61.01 H new ATOM 0 HG21 VAL A 19 27.790 3.363 9.351 1.00 14.51 H new ATOM 0 HG22 VAL A 19 29.164 4.393 8.883 1.00 14.51 H new ATOM 0 HG23 VAL A 19 28.384 3.347 7.673 1.00 14.51 H new ATOM 294 N GLU A 20 31.842 0.155 8.034 1.00 14.10 N ATOM 295 CA GLU A 20 32.739 -0.939 8.386 1.00 73.31 C ATOM 296 C GLU A 20 34.141 -0.692 7.836 1.00 14.22 C ATOM 297 O GLU A 20 35.135 -0.870 8.540 1.00 61.45 O ATOM 298 CB GLU A 20 32.196 -2.266 7.850 1.00 12.31 C ATOM 299 CG GLU A 20 30.682 -2.374 7.914 1.00 15.12 C ATOM 300 CD GLU A 20 30.211 -3.775 8.255 1.00 54.53 C ATOM 301 OE1 GLU A 20 30.354 -4.673 7.400 1.00 72.41 O ATOM 302 OE2 GLU A 20 29.699 -3.971 9.377 1.00 71.31 O ATOM 0 H GLU A 20 31.188 -0.061 7.282 1.00 14.10 H new ATOM 0 HA GLU A 20 32.798 -0.991 9.473 1.00 73.31 H new ATOM 0 HB2 GLU A 20 32.517 -2.389 6.816 1.00 12.31 H new ATOM 0 HB3 GLU A 20 32.635 -3.085 8.420 1.00 12.31 H new ATOM 0 HG2 GLU A 20 30.303 -1.676 8.660 1.00 15.12 H new ATOM 0 HG3 GLU A 20 30.259 -2.076 6.954 1.00 15.12 H new ATOM 309 N ARG A 21 34.211 -0.280 6.574 1.00 32.24 N ATOM 310 CA ARG A 21 35.490 -0.010 5.929 1.00 11.21 C ATOM 311 C ARG A 21 36.262 1.068 6.683 1.00 3.55 C ATOM 312 O ARG A 21 37.491 1.037 6.746 1.00 31.21 O ATOM 313 CB ARG A 21 35.272 0.424 4.479 1.00 53.54 C ATOM 314 CG ARG A 21 35.328 -0.724 3.484 1.00 11.41 C ATOM 315 CD ARG A 21 35.788 -0.252 2.114 1.00 43.42 C ATOM 316 NE ARG A 21 36.560 -1.275 1.413 1.00 1.43 N ATOM 317 CZ ARG A 21 37.801 -1.615 1.745 1.00 55.01 C ATOM 318 NH1 ARG A 21 38.406 -1.017 2.762 1.00 62.23 N ATOM 319 NH2 ARG A 21 38.438 -2.556 1.059 1.00 15.43 N ATOM 0 H ARG A 21 33.397 -0.126 5.979 1.00 32.24 H new ATOM 0 HA ARG A 21 36.076 -0.929 5.942 1.00 11.21 H new ATOM 0 HB2 ARG A 21 34.303 0.917 4.398 1.00 53.54 H new ATOM 0 HB3 ARG A 21 36.028 1.162 4.212 1.00 53.54 H new ATOM 0 HG2 ARG A 21 36.007 -1.493 3.852 1.00 11.41 H new ATOM 0 HG3 ARG A 21 34.343 -1.183 3.400 1.00 11.41 H new ATOM 0 HD2 ARG A 21 34.920 0.021 1.514 1.00 43.42 H new ATOM 0 HD3 ARG A 21 36.394 0.647 2.225 1.00 43.42 H new ATOM 0 HE ARG A 21 36.123 -1.754 0.626 1.00 1.43 H new ATOM 0 HH11 ARG A 21 37.919 -0.294 3.292 1.00 62.23 H new ATOM 0 HH12 ARG A 21 39.359 -1.280 3.015 1.00 62.23 H new ATOM 0 HH21 ARG A 21 37.975 -3.018 0.277 1.00 15.43 H new ATOM 0 HH22 ARG A 21 39.391 -2.817 1.314 1.00 15.43 H new ATOM 333 N ALA A 22 35.533 2.022 7.254 1.00 30.20 N ATOM 334 CA ALA A 22 36.149 3.109 8.005 1.00 20.50 C ATOM 335 C ALA A 22 37.000 2.571 9.151 1.00 71.15 C ATOM 336 O ALA A 22 38.146 2.982 9.332 1.00 11.32 O ATOM 337 CB ALA A 22 35.082 4.054 8.536 1.00 11.13 C ATOM 0 H ALA A 22 34.515 2.064 7.211 1.00 30.20 H new ATOM 0 HA ALA A 22 36.803 3.660 7.329 1.00 20.50 H new ATOM 0 HB1 ALA A 22 35.556 4.861 9.095 1.00 11.13 H new ATOM 0 HB2 ALA A 22 34.519 4.472 7.702 1.00 11.13 H new ATOM 0 HB3 ALA A 22 34.405 3.507 9.192 1.00 11.13 H new ATOM 343 N VAL A 23 36.432 1.649 9.922 1.00 53.32 N ATOM 344 CA VAL A 23 37.139 1.055 11.050 1.00 74.11 C ATOM 345 C VAL A 23 38.074 -0.057 10.588 1.00 33.23 C ATOM 346 O VAL A 23 39.088 -0.337 11.229 1.00 10.40 O ATOM 347 CB VAL A 23 36.156 0.486 12.091 1.00 64.31 C ATOM 348 CG1 VAL A 23 36.845 0.312 13.436 1.00 12.31 C ATOM 349 CG2 VAL A 23 34.936 1.385 12.219 1.00 3.11 C ATOM 0 H VAL A 23 35.484 1.297 9.786 1.00 53.32 H new ATOM 0 HA VAL A 23 37.725 1.850 11.511 1.00 74.11 H new ATOM 0 HB VAL A 23 35.821 -0.494 11.752 1.00 64.31 H new ATOM 0 HG11 VAL A 23 36.136 -0.091 14.159 1.00 12.31 H new ATOM 0 HG12 VAL A 23 37.684 -0.376 13.329 1.00 12.31 H new ATOM 0 HG13 VAL A 23 37.210 1.278 13.785 1.00 12.31 H new ATOM 0 HG21 VAL A 23 34.253 0.968 12.958 1.00 3.11 H new ATOM 0 HG22 VAL A 23 35.249 2.380 12.535 1.00 3.11 H new ATOM 0 HG23 VAL A 23 34.431 1.452 11.255 1.00 3.11 H new ATOM 359 N LEU A 24 37.727 -0.689 9.473 1.00 73.15 N ATOM 360 CA LEU A 24 38.536 -1.772 8.923 1.00 14.23 C ATOM 361 C LEU A 24 39.991 -1.342 8.773 1.00 4.13 C ATOM 362 O LEU A 24 40.909 -2.124 9.019 1.00 53.12 O ATOM 363 CB LEU A 24 37.980 -2.213 7.568 1.00 0.10 C ATOM 364 CG LEU A 24 38.000 -3.717 7.292 1.00 51.32 C ATOM 365 CD1 LEU A 24 36.897 -4.417 8.070 1.00 54.12 C ATOM 366 CD2 LEU A 24 37.858 -3.987 5.801 1.00 52.00 C ATOM 0 H LEU A 24 36.891 -0.471 8.931 1.00 73.15 H new ATOM 0 HA LEU A 24 38.494 -2.612 9.616 1.00 14.23 H new ATOM 0 HB2 LEU A 24 36.951 -1.863 7.489 1.00 0.10 H new ATOM 0 HB3 LEU A 24 38.548 -1.712 6.784 1.00 0.10 H new ATOM 0 HG LEU A 24 38.959 -4.116 7.623 1.00 51.32 H new ATOM 0 HD11 LEU A 24 36.927 -5.486 7.861 1.00 54.12 H new ATOM 0 HD12 LEU A 24 37.043 -4.252 9.137 1.00 54.12 H new ATOM 0 HD13 LEU A 24 35.929 -4.016 7.770 1.00 54.12 H new ATOM 0 HD21 LEU A 24 37.874 -5.062 5.623 1.00 52.00 H new ATOM 0 HD22 LEU A 24 36.914 -3.574 5.445 1.00 52.00 H new ATOM 0 HD23 LEU A 24 38.684 -3.518 5.266 1.00 52.00 H new