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 19.763 -2.269 2.105 1.00 55.25 N ATOM 154 CA TYR A 10 20.544 -1.272 1.383 1.00 50.41 C ATOM 155 C TYR A 10 21.349 -0.407 2.348 1.00 14.24 C ATOM 156 O TYR A 10 22.578 -0.377 2.296 1.00 73.12 O ATOM 157 CB TYR A 10 19.626 -0.390 0.535 1.00 51.32 C ATOM 158 CG TYR A 10 19.162 -1.051 -0.743 1.00 72.51 C ATOM 159 CD1 TYR A 10 18.353 -2.181 -0.709 1.00 52.34 C ATOM 160 CD2 TYR A 10 19.533 -0.548 -1.984 1.00 31.42 C ATOM 161 CE1 TYR A 10 17.927 -2.789 -1.874 1.00 72.22 C ATOM 162 CE2 TYR A 10 19.110 -1.149 -3.154 1.00 25.54 C ATOM 163 CZ TYR A 10 18.308 -2.270 -3.094 1.00 11.43 C ATOM 164 OH TYR A 10 17.886 -2.872 -4.257 1.00 21.12 O ATOM 0 HA TYR A 10 21.239 -1.797 0.728 1.00 50.41 H new ATOM 0 HB2 TYR A 10 18.754 -0.112 1.128 1.00 51.32 H new ATOM 0 HB3 TYR A 10 20.150 0.533 0.287 1.00 51.32 H new ATOM 0 HD1 TYR A 10 18.053 -2.590 0.244 1.00 52.34 H new ATOM 0 HD2 TYR A 10 20.163 0.328 -2.035 1.00 31.42 H new ATOM 0 HE1 TYR A 10 17.299 -3.666 -1.830 1.00 72.22 H new ATOM 0 HE2 TYR A 10 19.406 -0.743 -4.110 1.00 25.54 H new ATOM 0 HH TYR A 10 18.242 -2.381 -5.027 1.00 21.12 H new ATOM 174 N ALA A 11 20.645 0.295 3.230 1.00 10.45 N ATOM 175 CA ALA A 11 21.292 1.159 4.210 1.00 22.13 C ATOM 176 C ALA A 11 22.043 0.339 5.254 1.00 34.21 C ATOM 177 O ALA A 11 23.221 0.581 5.518 1.00 72.04 O ATOM 178 CB ALA A 11 20.265 2.058 4.882 1.00 53.24 C ATOM 0 H ALA A 11 19.627 0.282 3.286 1.00 10.45 H new ATOM 0 HA ALA A 11 22.016 1.782 3.685 1.00 22.13 H new ATOM 0 HB1 ALA A 11 20.763 2.697 5.611 1.00 53.24 H new ATOM 0 HB2 ALA A 11 19.776 2.677 4.130 1.00 53.24 H new ATOM 0 HB3 ALA A 11 19.519 1.444 5.387 1.00 53.24 H new ATOM 184 N ILE A 12 21.353 -0.631 5.845 1.00 10.14 N ATOM 185 CA ILE A 12 21.955 -1.486 6.860 1.00 23.43 C ATOM 186 C ILE A 12 23.243 -2.124 6.348 1.00 13.35 C ATOM 187 O ILE A 12 24.283 -2.057 7.002 1.00 71.41 O ATOM 188 CB ILE A 12 20.987 -2.598 7.306 1.00 23.31 C ATOM 189 CG1 ILE A 12 19.701 -1.990 7.869 1.00 4.51 C ATOM 190 CG2 ILE A 12 21.652 -3.496 8.339 1.00 15.13 C ATOM 191 CD1 ILE A 12 18.454 -2.426 7.134 1.00 73.32 C ATOM 0 H ILE A 12 20.377 -0.844 5.638 1.00 10.14 H new ATOM 0 HA ILE A 12 22.182 -0.849 7.715 1.00 23.43 H new ATOM 0 HB ILE A 12 20.729 -3.205 6.438 1.00 23.31 H new ATOM 0 HG12 ILE A 12 19.608 -2.265 8.920 1.00 4.51 H new ATOM 0 HG13 ILE A 12 19.775 -0.903 7.829 1.00 4.51 H new ATOM 0 HG21 ILE A 12 20.956 -4.277 8.644 1.00 15.13 H new ATOM 0 HG22 ILE A 12 22.542 -3.953 7.905 1.00 15.13 H new ATOM 0 HG23 ILE A 12 21.936 -2.903 9.208 1.00 15.13 H new ATOM 0 HD11 ILE A 12 17.581 -1.956 7.588 1.00 73.32 H new ATOM 0 HD12 ILE A 12 18.525 -2.127 6.088 1.00 73.32 H new ATOM 0 HD13 ILE A 12 18.356 -3.510 7.195 1.00 73.32 H new ATOM 203 N GLY A 13 23.165 -2.740 5.173 1.00 31.40 N ATOM 204 CA GLY A 13 24.331 -3.379 4.592 1.00 61.40 C ATOM 205 C GLY A 13 25.431 -2.390 4.264 1.00 44.20 C ATOM 206 O GLY A 13 26.614 -2.728 4.312 1.00 4.20 O ATOM 0 H GLY A 13 22.315 -2.808 4.613 1.00 31.40 H new ATOM 0 HA2 GLY A 13 24.715 -4.127 5.285 1.00 61.40 H new ATOM 0 HA3 GLY A 13 24.038 -3.906 3.684 1.00 61.40 H new ATOM 210 N TYR A 14 25.042 -1.165 3.928 1.00 3.02 N ATOM 211 CA TYR A 14 26.005 -0.124 3.587 1.00 75.14 C ATOM 212 C TYR A 14 27.007 0.084 4.718 1.00 34.00 C ATOM 213 O TYR A 14 28.218 0.057 4.502 1.00 12.31 O ATOM 214 CB TYR A 14 25.281 1.189 3.283 1.00 31.03 C ATOM 215 CG TYR A 14 26.127 2.185 2.522 1.00 32.33 C ATOM 216 CD1 TYR A 14 27.008 3.029 3.187 1.00 14.03 C ATOM 217 CD2 TYR A 14 26.045 2.282 1.139 1.00 53.12 C ATOM 218 CE1 TYR A 14 27.782 3.941 2.496 1.00 30.14 C ATOM 219 CE2 TYR A 14 26.816 3.190 0.440 1.00 62.24 C ATOM 220 CZ TYR A 14 27.683 4.017 1.123 1.00 41.13 C ATOM 221 OH TYR A 14 28.452 4.924 0.430 1.00 63.30 O ATOM 0 H TYR A 14 24.067 -0.868 3.884 1.00 3.02 H new ATOM 0 HA TYR A 14 26.550 -0.445 2.699 1.00 75.14 H new ATOM 0 HB2 TYR A 14 24.382 0.973 2.706 1.00 31.03 H new ATOM 0 HB3 TYR A 14 24.957 1.641 4.220 1.00 31.03 H new ATOM 0 HD1 TYR A 14 27.089 2.971 4.262 1.00 14.03 H new ATOM 0 HD2 TYR A 14 25.367 1.636 0.601 1.00 53.12 H new ATOM 0 HE1 TYR A 14 28.461 4.591 3.028 1.00 30.14 H new ATOM 0 HE2 TYR A 14 26.740 3.252 -0.636 1.00 62.24 H new ATOM 0 HH TYR A 14 28.263 4.848 -0.529 1.00 63.30 H new ATOM 231 N ALA A 15 26.491 0.291 5.925 1.00 22.35 N ATOM 232 CA ALA A 15 27.339 0.501 7.092 1.00 21.43 C ATOM 233 C ALA A 15 28.099 -0.771 7.455 1.00 51.13 C ATOM 234 O ALA A 15 29.277 -0.722 7.810 1.00 71.33 O ATOM 235 CB ALA A 15 26.504 0.974 8.273 1.00 24.31 C ATOM 0 H ALA A 15 25.490 0.318 6.120 1.00 22.35 H new ATOM 0 HA ALA A 15 28.069 1.272 6.845 1.00 21.43 H new ATOM 0 HB1 ALA A 15 27.150 1.127 9.137 1.00 24.31 H new ATOM 0 HB2 ALA A 15 26.011 1.912 8.018 1.00 24.31 H new ATOM 0 HB3 ALA A 15 25.751 0.222 8.511 1.00 24.31 H new ATOM 241 N PHE A 16 27.417 -1.908 7.364 1.00 64.12 N ATOM 242 CA PHE A 16 28.028 -3.193 7.684 1.00 61.00 C ATOM 243 C PHE A 16 29.316 -3.396 6.891 1.00 2.44 C ATOM 244 O PHE A 16 30.378 -3.637 7.463 1.00 4.22 O ATOM 245 CB PHE A 16 27.051 -4.333 7.391 1.00 71.32 C ATOM 246 CG PHE A 16 26.501 -4.985 8.628 1.00 45.24 C ATOM 247 CD1 PHE A 16 27.348 -5.596 9.539 1.00 73.23 C ATOM 248 CD2 PHE A 16 25.139 -4.985 8.879 1.00 20.44 C ATOM 249 CE1 PHE A 16 26.844 -6.197 10.677 1.00 25.10 C ATOM 250 CE2 PHE A 16 24.630 -5.584 10.016 1.00 21.44 C ATOM 251 CZ PHE A 16 25.484 -6.190 10.917 1.00 62.12 C ATOM 0 H PHE A 16 26.442 -1.966 7.071 1.00 64.12 H new ATOM 0 HA PHE A 16 28.272 -3.196 8.746 1.00 61.00 H new ATOM 0 HB2 PHE A 16 26.224 -3.948 6.795 1.00 71.32 H new ATOM 0 HB3 PHE A 16 27.556 -5.087 6.786 1.00 71.32 H new ATOM 0 HD1 PHE A 16 28.413 -5.603 9.358 1.00 73.23 H new ATOM 0 HD2 PHE A 16 24.467 -4.512 8.178 1.00 20.44 H new ATOM 0 HE1 PHE A 16 27.514 -6.672 11.379 1.00 25.10 H new ATOM 0 HE2 PHE A 16 23.566 -5.578 10.200 1.00 21.44 H new ATOM 0 HZ PHE A 16 25.089 -6.657 11.807 1.00 62.12 H new ATOM 261 N GLY A 17 29.213 -3.296 5.569 1.00 34.15 N ATOM 262 CA GLY A 17 30.375 -3.472 4.719 1.00 3.40 C ATOM 263 C GLY A 17 31.517 -2.551 5.101 1.00 42.33 C ATOM 264 O GLY A 17 32.686 -2.915 4.974 1.00 51.32 O ATOM 0 H GLY A 17 28.345 -3.096 5.072 1.00 34.15 H new ATOM 0 HA2 GLY A 17 30.712 -4.507 4.778 1.00 3.40 H new ATOM 0 HA3 GLY A 17 30.094 -3.287 3.682 1.00 3.40 H new ATOM 268 N ALA A 18 31.179 -1.354 5.568 1.00 11.52 N ATOM 269 CA ALA A 18 32.185 -0.378 5.970 1.00 72.02 C ATOM 270 C ALA A 18 32.806 -0.751 7.312 1.00 51.43 C ATOM 271 O ALA A 18 34.021 -0.661 7.491 1.00 15.23 O ATOM 272 CB ALA A 18 31.573 1.013 6.037 1.00 1.52 C ATOM 0 H ALA A 18 30.216 -1.036 5.677 1.00 11.52 H new ATOM 0 HA ALA A 18 32.977 -0.379 5.221 1.00 72.02 H new ATOM 0 HB1 ALA A 18 32.335 1.732 6.338 1.00 1.52 H new ATOM 0 HB2 ALA A 18 31.184 1.287 5.056 1.00 1.52 H new ATOM 0 HB3 ALA A 18 30.761 1.019 6.764 1.00 1.52 H new ATOM 278 N VAL A 19 31.965 -1.168 8.252 1.00 33.44 N ATOM 279 CA VAL A 19 32.432 -1.555 9.578 1.00 15.14 C ATOM 280 C VAL A 19 33.534 -2.604 9.489 1.00 41.13 C ATOM 281 O VAL A 19 34.415 -2.666 10.345 1.00 24.42 O ATOM 282 CB VAL A 19 31.280 -2.108 10.439 1.00 25.34 C ATOM 283 CG1 VAL A 19 31.809 -2.627 11.768 1.00 11.22 C ATOM 284 CG2 VAL A 19 30.219 -1.041 10.658 1.00 12.04 C ATOM 0 H VAL A 19 30.957 -1.247 8.120 1.00 33.44 H new ATOM 0 HA VAL A 19 32.829 -0.655 10.049 1.00 15.14 H new ATOM 0 HB VAL A 19 30.820 -2.941 9.908 1.00 25.34 H new ATOM 0 HG11 VAL A 19 30.982 -3.014 12.363 1.00 11.22 H new ATOM 0 HG12 VAL A 19 32.529 -3.425 11.586 1.00 11.22 H new ATOM 0 HG13 VAL A 19 32.296 -1.815 12.308 1.00 11.22 H new ATOM 0 HG21 VAL A 19 29.413 -1.449 11.268 1.00 12.04 H new ATOM 0 HG22 VAL A 19 30.663 -0.186 11.168 1.00 12.04 H new ATOM 0 HG23 VAL A 19 29.820 -0.722 9.695 1.00 12.04 H new ATOM 294 N GLU A 20 33.478 -3.426 8.445 1.00 0.14 N ATOM 295 CA GLU A 20 34.473 -4.473 8.244 1.00 32.04 C ATOM 296 C GLU A 20 35.785 -3.886 7.732 1.00 12.11 C ATOM 297 O GLU A 20 36.863 -4.241 8.208 1.00 45.05 O ATOM 298 CB GLU A 20 33.951 -5.521 7.259 1.00 52.31 C ATOM 299 CG GLU A 20 32.463 -5.798 7.396 1.00 2.41 C ATOM 300 CD GLU A 20 32.111 -7.246 7.116 1.00 51.54 C ATOM 301 OE1 GLU A 20 32.320 -8.090 8.011 1.00 21.52 O ATOM 302 OE2 GLU A 20 31.627 -7.534 6.001 1.00 12.13 O ATOM 0 H GLU A 20 32.755 -3.387 7.727 1.00 0.14 H new ATOM 0 HA GLU A 20 34.660 -4.950 9.206 1.00 32.04 H new ATOM 0 HB2 GLU A 20 34.158 -5.186 6.242 1.00 52.31 H new ATOM 0 HB3 GLU A 20 34.500 -6.451 7.406 1.00 52.31 H new ATOM 0 HG2 GLU A 20 32.140 -5.538 8.404 1.00 2.41 H new ATOM 0 HG3 GLU A 20 31.913 -5.155 6.709 1.00 2.41 H new ATOM 309 N ARG A 21 35.684 -2.986 6.759 1.00 33.22 N ATOM 310 CA ARG A 21 36.861 -2.351 6.181 1.00 45.14 C ATOM 311 C ARG A 21 37.669 -1.624 7.252 1.00 14.21 C ATOM 312 O ARG A 21 38.895 -1.554 7.179 1.00 40.23 O ATOM 313 CB ARG A 21 36.450 -1.368 5.083 1.00 73.43 C ATOM 314 CG ARG A 21 36.507 -1.960 3.684 1.00 43.54 C ATOM 315 CD ARG A 21 37.413 -1.146 2.772 1.00 21.31 C ATOM 316 NE ARG A 21 37.081 -1.333 1.362 1.00 13.43 N ATOM 317 CZ ARG A 21 37.858 -0.927 0.364 1.00 31.32 C ATOM 318 NH1 ARG A 21 39.007 -0.317 0.620 1.00 54.30 N ATOM 319 NH2 ARG A 21 37.487 -1.133 -0.893 1.00 73.20 N ATOM 0 H ARG A 21 34.799 -2.681 6.355 1.00 33.22 H new ATOM 0 HA ARG A 21 37.486 -3.131 5.746 1.00 45.14 H new ATOM 0 HB2 ARG A 21 35.436 -1.019 5.280 1.00 73.43 H new ATOM 0 HB3 ARG A 21 37.101 -0.495 5.126 1.00 73.43 H new ATOM 0 HG2 ARG A 21 36.869 -2.987 3.736 1.00 43.54 H new ATOM 0 HG3 ARG A 21 35.503 -1.997 3.262 1.00 43.54 H new ATOM 0 HD2 ARG A 21 37.329 -0.090 3.027 1.00 21.31 H new ATOM 0 HD3 ARG A 21 38.451 -1.434 2.941 1.00 21.31 H new ATOM 0 HE ARG A 21 36.205 -1.801 1.131 1.00 13.43 H new ATOM 0 HH11 ARG A 21 39.296 -0.158 1.585 1.00 54.30 H new ATOM 0 HH12 ARG A 21 39.602 -0.006 -0.148 1.00 54.30 H new ATOM 0 HH21 ARG A 21 36.605 -1.603 -1.094 1.00 73.20 H new ATOM 0 HH22 ARG A 21 38.084 -0.821 -1.659 1.00 73.20 H new ATOM 333 N ALA A 22 36.971 -1.084 8.246 1.00 3.33 N ATOM 334 CA ALA A 22 37.623 -0.363 9.333 1.00 32.52 C ATOM 335 C ALA A 22 38.654 -1.242 10.033 1.00 4.21 C ATOM 336 O ALA A 22 39.778 -0.811 10.292 1.00 63.03 O ATOM 337 CB ALA A 22 36.588 0.136 10.331 1.00 71.44 C ATOM 0 H ALA A 22 35.955 -1.132 8.321 1.00 3.33 H new ATOM 0 HA ALA A 22 38.144 0.494 8.907 1.00 32.52 H new ATOM 0 HB1 ALA A 22 37.089 0.672 11.137 1.00 71.44 H new ATOM 0 HB2 ALA A 22 35.891 0.806 9.828 1.00 71.44 H new ATOM 0 HB3 ALA A 22 36.042 -0.712 10.744 1.00 71.44 H new ATOM 343 N VAL A 23 38.265 -2.476 10.338 1.00 10.41 N ATOM 344 CA VAL A 23 39.156 -3.415 11.008 1.00 4.11 C ATOM 345 C VAL A 23 40.108 -4.073 10.015 1.00 35.52 C ATOM 346 O VAL A 23 41.273 -4.324 10.327 1.00 35.01 O ATOM 347 CB VAL A 23 38.365 -4.510 11.747 1.00 12.15 C ATOM 348 CG1 VAL A 23 39.233 -5.176 12.804 1.00 43.21 C ATOM 349 CG2 VAL A 23 37.105 -3.927 12.371 1.00 62.44 C ATOM 0 H VAL A 23 37.338 -2.848 10.131 1.00 10.41 H new ATOM 0 HA VAL A 23 39.732 -2.841 11.734 1.00 4.11 H new ATOM 0 HB VAL A 23 38.068 -5.270 11.024 1.00 12.15 H new ATOM 0 HG11 VAL A 23 38.656 -5.947 13.315 1.00 43.21 H new ATOM 0 HG12 VAL A 23 40.103 -5.629 12.328 1.00 43.21 H new ATOM 0 HG13 VAL A 23 39.563 -4.430 13.527 1.00 43.21 H new ATOM 0 HG21 VAL A 23 36.558 -4.714 12.889 1.00 62.44 H new ATOM 0 HG22 VAL A 23 37.378 -3.147 13.082 1.00 62.44 H new ATOM 0 HG23 VAL A 23 36.475 -3.502 11.590 1.00 62.44 H new ATOM 359 N LEU A 24 39.604 -4.351 8.818 1.00 62.44 N ATOM 360 CA LEU A 24 40.409 -4.981 7.777 1.00 43.03 C ATOM 361 C LEU A 24 41.708 -4.213 7.553 1.00 11.33 C ATOM 362 O LEU A 24 42.742 -4.800 7.240 1.00 45.13 O ATOM 363 CB LEU A 24 39.618 -5.059 6.470 1.00 42.12 C ATOM 364 CG LEU A 24 39.743 -6.366 5.687 1.00 74.52 C ATOM 365 CD1 LEU A 24 38.544 -7.264 5.953 1.00 25.45 C ATOM 366 CD2 LEU A 24 39.880 -6.085 4.198 1.00 72.34 C ATOM 0 H LEU A 24 38.642 -4.150 8.544 1.00 62.44 H new ATOM 0 HA LEU A 24 40.657 -5.990 8.105 1.00 43.03 H new ATOM 0 HB2 LEU A 24 38.565 -4.893 6.696 1.00 42.12 H new ATOM 0 HB3 LEU A 24 39.938 -4.241 5.825 1.00 42.12 H new ATOM 0 HG LEU A 24 40.641 -6.884 6.023 1.00 74.52 H new ATOM 0 HD11 LEU A 24 38.650 -8.190 5.387 1.00 25.45 H new ATOM 0 HD12 LEU A 24 38.490 -7.493 7.017 1.00 25.45 H new ATOM 0 HD13 LEU A 24 37.632 -6.753 5.645 1.00 25.45 H new ATOM 0 HD21 LEU A 24 39.968 -7.027 3.657 1.00 72.34 H new ATOM 0 HD22 LEU A 24 39.000 -5.545 3.847 1.00 72.34 H new ATOM 0 HD23 LEU A 24 40.770 -5.481 4.022 1.00 72.34 H new