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 19.035 -3.808 1.167 1.00 65.34 N ATOM 154 CA TYR A 10 19.792 -2.628 0.766 1.00 14.55 C ATOM 155 C TYR A 10 20.132 -1.763 1.976 1.00 14.53 C ATOM 156 O TYR A 10 21.294 -1.436 2.213 1.00 63.12 O ATOM 157 CB TYR A 10 18.998 -1.809 -0.253 1.00 14.11 C ATOM 158 CG TYR A 10 18.982 -2.417 -1.637 1.00 52.43 C ATOM 159 CD1 TYR A 10 18.084 -3.425 -1.965 1.00 23.44 C ATOM 160 CD2 TYR A 10 19.864 -1.981 -2.618 1.00 60.05 C ATOM 161 CE1 TYR A 10 18.067 -3.984 -3.228 1.00 10.11 C ATOM 162 CE2 TYR A 10 19.853 -2.533 -3.885 1.00 11.30 C ATOM 163 CZ TYR A 10 18.953 -3.534 -4.185 1.00 31.14 C ATOM 164 OH TYR A 10 18.938 -4.087 -5.445 1.00 11.13 O ATOM 0 HA TYR A 10 20.723 -2.963 0.307 1.00 14.55 H new ATOM 0 HB2 TYR A 10 17.972 -1.702 0.100 1.00 14.11 H new ATOM 0 HB3 TYR A 10 19.422 -0.806 -0.310 1.00 14.11 H new ATOM 0 HD1 TYR A 10 17.387 -3.778 -1.219 1.00 23.44 H new ATOM 0 HD2 TYR A 10 20.570 -1.197 -2.387 1.00 60.05 H new ATOM 0 HE1 TYR A 10 17.364 -4.769 -3.465 1.00 10.11 H new ATOM 0 HE2 TYR A 10 20.545 -2.182 -4.636 1.00 11.30 H new ATOM 0 HH TYR A 10 19.623 -3.658 -5.999 1.00 11.13 H new ATOM 174 N ALA A 11 19.107 -1.395 2.739 1.00 24.45 N ATOM 175 CA ALA A 11 19.296 -0.571 3.927 1.00 43.25 C ATOM 176 C ALA A 11 20.074 -1.324 5.000 1.00 30.32 C ATOM 177 O ALA A 11 21.136 -0.880 5.437 1.00 20.03 O ATOM 178 CB ALA A 11 17.951 -0.112 4.470 1.00 22.42 C ATOM 0 H ALA A 11 18.138 -1.655 2.555 1.00 24.45 H new ATOM 0 HA ALA A 11 19.878 0.305 3.642 1.00 43.25 H new ATOM 0 HB1 ALA A 11 18.107 0.502 5.357 1.00 22.42 H new ATOM 0 HB2 ALA A 11 17.432 0.473 3.710 1.00 22.42 H new ATOM 0 HB3 ALA A 11 17.349 -0.982 4.732 1.00 22.42 H new ATOM 184 N ILE A 12 19.538 -2.465 5.421 1.00 24.03 N ATOM 185 CA ILE A 12 20.183 -3.280 6.444 1.00 43.43 C ATOM 186 C ILE A 12 21.628 -3.591 6.068 1.00 1.33 C ATOM 187 O ILE A 12 22.540 -3.423 6.877 1.00 64.35 O ATOM 188 CB ILE A 12 19.427 -4.602 6.670 1.00 61.25 C ATOM 189 CG1 ILE A 12 17.984 -4.324 7.094 1.00 54.34 C ATOM 190 CG2 ILE A 12 20.139 -5.447 7.716 1.00 73.14 C ATOM 191 CD1 ILE A 12 16.969 -5.201 6.395 1.00 74.10 C ATOM 0 H ILE A 12 18.659 -2.846 5.070 1.00 24.03 H new ATOM 0 HA ILE A 12 20.167 -2.700 7.367 1.00 43.43 H new ATOM 0 HB ILE A 12 19.409 -5.158 5.733 1.00 61.25 H new ATOM 0 HG12 ILE A 12 17.896 -4.468 8.171 1.00 54.34 H new ATOM 0 HG13 ILE A 12 17.749 -3.279 6.892 1.00 54.34 H new ATOM 0 HG21 ILE A 12 19.593 -6.378 7.865 1.00 73.14 H new ATOM 0 HG22 ILE A 12 21.151 -5.670 7.377 1.00 73.14 H new ATOM 0 HG23 ILE A 12 20.185 -4.899 8.657 1.00 73.14 H new ATOM 0 HD11 ILE A 12 15.968 -4.949 6.745 1.00 74.10 H new ATOM 0 HD12 ILE A 12 17.029 -5.040 5.319 1.00 74.10 H new ATOM 0 HD13 ILE A 12 17.178 -6.247 6.617 1.00 74.10 H new ATOM 203 N GLY A 13 21.829 -4.044 4.834 1.00 0.53 N ATOM 204 CA GLY A 13 23.166 -4.369 4.372 1.00 35.31 C ATOM 205 C GLY A 13 24.085 -3.164 4.360 1.00 32.14 C ATOM 206 O GLY A 13 25.296 -3.297 4.539 1.00 52.52 O ATOM 0 H GLY A 13 21.090 -4.192 4.146 1.00 0.53 H new ATOM 0 HA2 GLY A 13 23.591 -5.140 5.014 1.00 35.31 H new ATOM 0 HA3 GLY A 13 23.108 -4.788 3.367 1.00 35.31 H new ATOM 210 N TYR A 14 23.510 -1.986 4.148 1.00 13.43 N ATOM 211 CA TYR A 14 24.286 -0.752 4.110 1.00 62.24 C ATOM 212 C TYR A 14 25.075 -0.565 5.402 1.00 45.53 C ATOM 213 O TYR A 14 26.286 -0.345 5.376 1.00 21.34 O ATOM 214 CB TYR A 14 23.365 0.448 3.882 1.00 24.05 C ATOM 215 CG TYR A 14 24.092 1.689 3.416 1.00 3.24 C ATOM 216 CD1 TYR A 14 24.698 2.547 4.326 1.00 33.24 C ATOM 217 CD2 TYR A 14 24.174 2.004 2.065 1.00 24.44 C ATOM 218 CE1 TYR A 14 25.362 3.682 3.905 1.00 40.21 C ATOM 219 CE2 TYR A 14 24.838 3.136 1.635 1.00 50.23 C ATOM 220 CZ TYR A 14 25.430 3.973 2.558 1.00 34.52 C ATOM 221 OH TYR A 14 26.092 5.102 2.134 1.00 33.12 O ATOM 0 H TYR A 14 22.509 -1.859 4.000 1.00 13.43 H new ATOM 0 HA TYR A 14 24.992 -0.822 3.282 1.00 62.24 H new ATOM 0 HB2 TYR A 14 22.610 0.180 3.143 1.00 24.05 H new ATOM 0 HB3 TYR A 14 22.838 0.672 4.809 1.00 24.05 H new ATOM 0 HD1 TYR A 14 24.649 2.322 5.381 1.00 33.24 H new ATOM 0 HD2 TYR A 14 23.711 1.352 1.339 1.00 24.44 H new ATOM 0 HE1 TYR A 14 25.826 4.339 4.626 1.00 40.21 H new ATOM 0 HE2 TYR A 14 24.894 3.365 0.581 1.00 50.23 H new ATOM 0 HH TYR A 14 26.048 5.159 1.157 1.00 33.12 H new ATOM 231 N ALA A 15 24.380 -0.653 6.531 1.00 74.05 N ATOM 232 CA ALA A 15 25.014 -0.496 7.833 1.00 20.04 C ATOM 233 C ALA A 15 25.966 -1.652 8.123 1.00 11.52 C ATOM 234 O ALA A 15 27.043 -1.455 8.686 1.00 65.25 O ATOM 235 CB ALA A 15 23.959 -0.392 8.925 1.00 62.00 C ATOM 0 H ALA A 15 23.377 -0.832 6.570 1.00 74.05 H new ATOM 0 HA ALA A 15 25.597 0.425 7.817 1.00 20.04 H new ATOM 0 HB1 ALA A 15 24.447 -0.275 9.893 1.00 62.00 H new ATOM 0 HB2 ALA A 15 23.321 0.471 8.734 1.00 62.00 H new ATOM 0 HB3 ALA A 15 23.352 -1.297 8.932 1.00 62.00 H new ATOM 241 N PHE A 16 25.561 -2.857 7.737 1.00 50.23 N ATOM 242 CA PHE A 16 26.378 -4.045 7.957 1.00 53.31 C ATOM 243 C PHE A 16 27.744 -3.896 7.294 1.00 2.35 C ATOM 244 O PHE A 16 28.779 -4.012 7.949 1.00 44.51 O ATOM 245 CB PHE A 16 25.667 -5.286 7.413 1.00 43.11 C ATOM 246 CG PHE A 16 25.195 -6.225 8.486 1.00 43.01 C ATOM 247 CD1 PHE A 16 26.097 -6.807 9.362 1.00 65.14 C ATOM 248 CD2 PHE A 16 23.849 -6.526 8.618 1.00 23.05 C ATOM 249 CE1 PHE A 16 25.666 -7.671 10.350 1.00 25.44 C ATOM 250 CE2 PHE A 16 23.412 -7.389 9.605 1.00 24.25 C ATOM 251 CZ PHE A 16 24.322 -7.964 10.472 1.00 41.53 C ATOM 0 H PHE A 16 24.672 -3.037 7.270 1.00 50.23 H new ATOM 0 HA PHE A 16 26.526 -4.160 9.031 1.00 53.31 H new ATOM 0 HB2 PHE A 16 24.812 -4.972 6.814 1.00 43.11 H new ATOM 0 HB3 PHE A 16 26.344 -5.820 6.746 1.00 43.11 H new ATOM 0 HD1 PHE A 16 27.150 -6.583 9.271 1.00 65.14 H new ATOM 0 HD2 PHE A 16 23.134 -6.081 7.942 1.00 23.05 H new ATOM 0 HE1 PHE A 16 26.380 -8.117 11.027 1.00 25.44 H new ATOM 0 HE2 PHE A 16 22.360 -7.614 9.699 1.00 24.25 H new ATOM 0 HZ PHE A 16 23.983 -8.640 11.243 1.00 41.53 H new ATOM 261 N GLY A 17 27.738 -3.638 5.990 1.00 61.41 N ATOM 262 CA GLY A 17 28.982 -3.478 5.260 1.00 71.45 C ATOM 263 C GLY A 17 29.887 -2.432 5.878 1.00 1.14 C ATOM 264 O GLY A 17 31.111 -2.526 5.785 1.00 75.31 O ATOM 0 H GLY A 17 26.894 -3.537 5.426 1.00 61.41 H new ATOM 0 HA2 GLY A 17 29.506 -4.433 5.227 1.00 71.45 H new ATOM 0 HA3 GLY A 17 28.762 -3.200 4.229 1.00 71.45 H new ATOM 268 N ALA A 18 29.285 -1.430 6.511 1.00 31.32 N ATOM 269 CA ALA A 18 30.045 -0.362 7.148 1.00 40.11 C ATOM 270 C ALA A 18 30.673 -0.838 8.453 1.00 1.24 C ATOM 271 O ALA A 18 31.829 -0.532 8.746 1.00 41.52 O ATOM 272 CB ALA A 18 29.152 0.844 7.398 1.00 11.25 C ATOM 0 H ALA A 18 28.273 -1.336 6.596 1.00 31.32 H new ATOM 0 HA ALA A 18 30.850 -0.070 6.474 1.00 40.11 H new ATOM 0 HB1 ALA A 18 29.733 1.634 7.874 1.00 11.25 H new ATOM 0 HB2 ALA A 18 28.756 1.206 6.449 1.00 11.25 H new ATOM 0 HB3 ALA A 18 28.327 0.557 8.050 1.00 11.25 H new ATOM 278 N VAL A 19 29.904 -1.588 9.236 1.00 71.21 N ATOM 279 CA VAL A 19 30.385 -2.107 10.511 1.00 44.24 C ATOM 280 C VAL A 19 31.695 -2.868 10.335 1.00 52.30 C ATOM 281 O VAL A 19 32.520 -2.920 11.246 1.00 30.22 O ATOM 282 CB VAL A 19 29.348 -3.037 11.166 1.00 74.30 C ATOM 283 CG1 VAL A 19 29.918 -3.671 12.426 1.00 42.52 C ATOM 284 CG2 VAL A 19 28.069 -2.274 11.475 1.00 35.22 C ATOM 0 H VAL A 19 28.945 -1.850 9.009 1.00 71.21 H new ATOM 0 HA VAL A 19 30.551 -1.247 11.160 1.00 44.24 H new ATOM 0 HB VAL A 19 29.108 -3.835 10.464 1.00 74.30 H new ATOM 0 HG11 VAL A 19 29.170 -4.325 12.875 1.00 42.52 H new ATOM 0 HG12 VAL A 19 30.804 -4.253 12.172 1.00 42.52 H new ATOM 0 HG13 VAL A 19 30.189 -2.890 13.136 1.00 42.52 H new ATOM 0 HG21 VAL A 19 27.347 -2.947 11.938 1.00 35.22 H new ATOM 0 HG22 VAL A 19 28.291 -1.454 12.158 1.00 35.22 H new ATOM 0 HG23 VAL A 19 27.652 -1.874 10.551 1.00 35.22 H new ATOM 294 N GLU A 20 31.878 -3.456 9.157 1.00 51.42 N ATOM 295 CA GLU A 20 33.088 -4.214 8.862 1.00 31.22 C ATOM 296 C GLU A 20 34.265 -3.280 8.597 1.00 11.13 C ATOM 297 O GLU A 20 35.343 -3.444 9.169 1.00 34.53 O ATOM 298 CB GLU A 20 32.864 -5.125 7.653 1.00 33.25 C ATOM 299 CG GLU A 20 31.468 -5.723 7.592 1.00 10.31 C ATOM 300 CD GLU A 20 31.017 -6.289 8.925 1.00 55.45 C ATOM 301 OE1 GLU A 20 31.562 -7.331 9.342 1.00 33.33 O ATOM 302 OE2 GLU A 20 30.118 -5.688 9.550 1.00 55.44 O ATOM 0 H GLU A 20 31.204 -3.422 8.392 1.00 51.42 H new ATOM 0 HA GLU A 20 33.322 -4.827 9.732 1.00 31.22 H new ATOM 0 HB2 GLU A 20 33.047 -4.556 6.741 1.00 33.25 H new ATOM 0 HB3 GLU A 20 33.595 -5.933 7.677 1.00 33.25 H new ATOM 0 HG2 GLU A 20 30.763 -4.957 7.269 1.00 10.31 H new ATOM 0 HG3 GLU A 20 31.447 -6.512 6.841 1.00 10.31 H new ATOM 309 N ARG A 21 34.050 -2.300 7.726 1.00 2.40 N ATOM 310 CA ARG A 21 35.093 -1.340 7.383 1.00 12.14 C ATOM 311 C ARG A 21 35.548 -0.567 8.618 1.00 32.52 C ATOM 312 O ARG A 21 36.709 -0.174 8.723 1.00 0.12 O ATOM 313 CB ARG A 21 34.589 -0.366 6.317 1.00 71.24 C ATOM 314 CG ARG A 21 34.888 -0.812 4.895 1.00 62.23 C ATOM 315 CD ARG A 21 35.775 0.189 4.172 1.00 42.32 C ATOM 316 NE ARG A 21 36.109 -0.251 2.820 1.00 22.10 N ATOM 317 CZ ARG A 21 35.241 -0.259 1.814 1.00 5.12 C ATOM 318 NH1 ARG A 21 33.994 0.148 2.007 1.00 45.10 N ATOM 319 NH2 ARG A 21 35.621 -0.674 0.612 1.00 32.04 N ATOM 0 H ARG A 21 33.163 -2.150 7.245 1.00 2.40 H new ATOM 0 HA ARG A 21 35.945 -1.893 6.987 1.00 12.14 H new ATOM 0 HB2 ARG A 21 33.512 -0.241 6.431 1.00 71.24 H new ATOM 0 HB3 ARG A 21 35.043 0.611 6.486 1.00 71.24 H new ATOM 0 HG2 ARG A 21 35.377 -1.786 4.913 1.00 62.23 H new ATOM 0 HG3 ARG A 21 33.954 -0.934 4.347 1.00 62.23 H new ATOM 0 HD2 ARG A 21 35.269 1.153 4.125 1.00 42.32 H new ATOM 0 HD3 ARG A 21 36.692 0.338 4.742 1.00 42.32 H new ATOM 0 HE ARG A 21 37.061 -0.570 2.638 1.00 22.10 H new ATOM 0 HH11 ARG A 21 33.699 0.468 2.929 1.00 45.10 H new ATOM 0 HH12 ARG A 21 33.330 0.141 1.233 1.00 45.10 H new ATOM 0 HH21 ARG A 21 36.580 -0.987 0.460 1.00 32.04 H new ATOM 0 HH22 ARG A 21 34.954 -0.680 -0.160 1.00 32.04 H new ATOM 333 N ALA A 22 34.624 -0.354 9.550 1.00 64.02 N ATOM 334 CA ALA A 22 34.931 0.370 10.777 1.00 33.44 C ATOM 335 C ALA A 22 36.046 -0.319 11.557 1.00 51.01 C ATOM 336 O ALA A 22 36.993 0.326 12.006 1.00 11.55 O ATOM 337 CB ALA A 22 33.684 0.498 11.639 1.00 15.53 C ATOM 0 H ALA A 22 33.658 -0.672 9.478 1.00 64.02 H new ATOM 0 HA ALA A 22 35.276 1.367 10.505 1.00 33.44 H new ATOM 0 HB1 ALA A 22 33.927 1.041 12.552 1.00 15.53 H new ATOM 0 HB2 ALA A 22 32.915 1.040 11.088 1.00 15.53 H new ATOM 0 HB3 ALA A 22 33.315 -0.495 11.895 1.00 15.53 H new ATOM 343 N VAL A 23 35.927 -1.634 11.714 1.00 1.43 N ATOM 344 CA VAL A 23 36.926 -2.410 12.439 1.00 34.04 C ATOM 345 C VAL A 23 38.122 -2.732 11.552 1.00 63.24 C ATOM 346 O VAL A 23 39.247 -2.871 12.033 1.00 5.24 O ATOM 347 CB VAL A 23 36.331 -3.725 12.978 1.00 4.13 C ATOM 348 CG1 VAL A 23 37.195 -4.281 14.101 1.00 54.25 C ATOM 349 CG2 VAL A 23 34.902 -3.509 13.451 1.00 11.44 C ATOM 0 H VAL A 23 35.149 -2.184 11.349 1.00 1.43 H new ATOM 0 HA VAL A 23 37.255 -1.797 13.278 1.00 34.04 H new ATOM 0 HB VAL A 23 36.315 -4.455 12.169 1.00 4.13 H new ATOM 0 HG11 VAL A 23 36.759 -5.210 14.469 1.00 54.25 H new ATOM 0 HG12 VAL A 23 38.200 -4.475 13.725 1.00 54.25 H new ATOM 0 HG13 VAL A 23 37.246 -3.557 14.914 1.00 54.25 H new ATOM 0 HG21 VAL A 23 34.498 -4.448 13.828 1.00 11.44 H new ATOM 0 HG22 VAL A 23 34.891 -2.764 14.246 1.00 11.44 H new ATOM 0 HG23 VAL A 23 34.292 -3.160 12.618 1.00 11.44 H new ATOM 359 N LEU A 24 37.873 -2.850 10.252 1.00 0.11 N ATOM 360 CA LEU A 24 38.931 -3.155 9.295 1.00 75.42 C ATOM 361 C LEU A 24 40.084 -2.165 9.423 1.00 73.22 C ATOM 362 O LEU A 24 41.244 -2.519 9.219 1.00 4.32 O ATOM 363 CB LEU A 24 38.378 -3.130 7.869 1.00 75.02 C ATOM 364 CG LEU A 24 38.904 -4.212 6.925 1.00 20.13 C ATOM 365 CD1 LEU A 24 37.825 -5.245 6.643 1.00 74.41 C ATOM 366 CD2 LEU A 24 39.404 -3.592 5.629 1.00 73.04 C ATOM 0 H LEU A 24 36.948 -2.739 9.837 1.00 0.11 H new ATOM 0 HA LEU A 24 39.309 -4.154 9.515 1.00 75.42 H new ATOM 0 HB2 LEU A 24 37.293 -3.217 7.920 1.00 75.02 H new ATOM 0 HB3 LEU A 24 38.599 -2.156 7.432 1.00 75.02 H new ATOM 0 HG LEU A 24 39.741 -4.715 7.410 1.00 20.13 H new ATOM 0 HD11 LEU A 24 38.218 -6.007 5.970 1.00 74.41 H new ATOM 0 HD12 LEU A 24 37.515 -5.712 7.578 1.00 74.41 H new ATOM 0 HD13 LEU A 24 36.967 -4.758 6.179 1.00 74.41 H new ATOM 0 HD21 LEU A 24 39.775 -4.377 4.969 1.00 73.04 H new ATOM 0 HD22 LEU A 24 38.586 -3.063 5.140 1.00 73.04 H new ATOM 0 HD23 LEU A 24 40.210 -2.892 5.848 1.00 73.04 H new