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 18.694 -1.728 5.020 1.00 25.01 N ATOM 154 CA TYR A 10 19.376 -1.523 3.748 1.00 62.24 C ATOM 155 C TYR A 10 20.484 -0.483 3.884 1.00 12.02 C ATOM 156 O TYR A 10 21.652 -0.765 3.618 1.00 53.14 O ATOM 157 CB TYR A 10 18.378 -1.084 2.675 1.00 11.32 C ATOM 158 CG TYR A 10 17.551 -2.219 2.116 1.00 32.31 C ATOM 159 CD1 TYR A 10 16.668 -2.925 2.925 1.00 63.44 C ATOM 160 CD2 TYR A 10 17.652 -2.587 0.780 1.00 3.21 C ATOM 161 CE1 TYR A 10 15.911 -3.964 2.418 1.00 20.14 C ATOM 162 CE2 TYR A 10 16.898 -3.623 0.265 1.00 31.11 C ATOM 163 CZ TYR A 10 16.029 -4.309 1.088 1.00 10.21 C ATOM 164 OH TYR A 10 15.277 -5.343 0.579 1.00 12.42 O ATOM 0 HA TYR A 10 19.827 -2.470 3.450 1.00 62.24 H new ATOM 0 HB2 TYR A 10 17.710 -0.333 3.097 1.00 11.32 H new ATOM 0 HB3 TYR A 10 18.921 -0.606 1.860 1.00 11.32 H new ATOM 0 HD1 TYR A 10 16.572 -2.657 3.967 1.00 63.44 H new ATOM 0 HD2 TYR A 10 18.332 -2.053 0.133 1.00 3.21 H new ATOM 0 HE1 TYR A 10 15.230 -4.503 3.060 1.00 20.14 H new ATOM 0 HE2 TYR A 10 16.988 -3.895 -0.776 1.00 31.11 H new ATOM 0 HH TYR A 10 15.478 -5.456 -0.373 1.00 12.42 H new ATOM 174 N ALA A 11 20.107 0.721 4.302 1.00 4.12 N ATOM 175 CA ALA A 11 21.068 1.804 4.477 1.00 33.44 C ATOM 176 C ALA A 11 21.984 1.537 5.667 1.00 44.25 C ATOM 177 O ALA A 11 23.209 1.577 5.539 1.00 34.15 O ATOM 178 CB ALA A 11 20.342 3.129 4.654 1.00 1.25 C ATOM 0 H ALA A 11 19.144 0.971 4.526 1.00 4.12 H new ATOM 0 HA ALA A 11 21.686 1.858 3.581 1.00 33.44 H new ATOM 0 HB1 ALA A 11 21.071 3.929 4.784 1.00 1.25 H new ATOM 0 HB2 ALA A 11 19.734 3.331 3.772 1.00 1.25 H new ATOM 0 HB3 ALA A 11 19.700 3.077 5.533 1.00 1.25 H new ATOM 184 N ILE A 12 21.385 1.267 6.821 1.00 73.41 N ATOM 185 CA ILE A 12 22.148 0.993 8.032 1.00 2.52 C ATOM 186 C ILE A 12 23.164 -0.120 7.802 1.00 4.11 C ATOM 187 O ILE A 12 24.344 0.027 8.118 1.00 43.11 O ATOM 188 CB ILE A 12 21.227 0.599 9.201 1.00 32.44 C ATOM 189 CG1 ILE A 12 20.223 1.717 9.489 1.00 40.25 C ATOM 190 CG2 ILE A 12 22.050 0.287 10.442 1.00 32.33 C ATOM 191 CD1 ILE A 12 18.784 1.251 9.494 1.00 20.12 C ATOM 0 H ILE A 12 20.373 1.232 6.943 1.00 73.41 H new ATOM 0 HA ILE A 12 22.673 1.913 8.289 1.00 2.52 H new ATOM 0 HB ILE A 12 20.673 -0.297 8.921 1.00 32.44 H new ATOM 0 HG12 ILE A 12 20.455 2.163 10.456 1.00 40.25 H new ATOM 0 HG13 ILE A 12 20.340 2.501 8.741 1.00 40.25 H new ATOM 0 HG21 ILE A 12 21.385 0.010 11.260 1.00 32.33 H new ATOM 0 HG22 ILE A 12 22.728 -0.540 10.230 1.00 32.33 H new ATOM 0 HG23 ILE A 12 22.628 1.167 10.726 1.00 32.33 H new ATOM 0 HD11 ILE A 12 18.129 2.096 9.705 1.00 20.12 H new ATOM 0 HD12 ILE A 12 18.534 0.832 8.519 1.00 20.12 H new ATOM 0 HD13 ILE A 12 18.651 0.489 10.262 1.00 20.12 H new ATOM 203 N GLY A 13 22.698 -1.235 7.247 1.00 14.35 N ATOM 204 CA GLY A 13 23.579 -2.357 6.982 1.00 10.35 C ATOM 205 C GLY A 13 24.675 -2.012 5.994 1.00 23.01 C ATOM 206 O GLY A 13 25.792 -2.521 6.092 1.00 20.25 O ATOM 0 H GLY A 13 21.725 -1.381 6.976 1.00 14.35 H new ATOM 0 HA2 GLY A 13 24.029 -2.691 7.917 1.00 10.35 H new ATOM 0 HA3 GLY A 13 22.994 -3.191 6.594 1.00 10.35 H new ATOM 210 N TYR A 14 24.357 -1.147 5.038 1.00 52.31 N ATOM 211 CA TYR A 14 25.322 -0.738 4.025 1.00 41.24 C ATOM 212 C TYR A 14 26.577 -0.159 4.670 1.00 3.32 C ATOM 213 O TYR A 14 27.694 -0.579 4.369 1.00 40.20 O ATOM 214 CB TYR A 14 24.698 0.293 3.082 1.00 21.31 C ATOM 215 CG TYR A 14 25.446 0.452 1.778 1.00 62.42 C ATOM 216 CD1 TYR A 14 26.547 1.294 1.684 1.00 24.02 C ATOM 217 CD2 TYR A 14 25.052 -0.240 0.639 1.00 53.50 C ATOM 218 CE1 TYR A 14 27.234 1.443 0.495 1.00 73.15 C ATOM 219 CE2 TYR A 14 25.733 -0.098 -0.554 1.00 51.14 C ATOM 220 CZ TYR A 14 26.823 0.745 -0.622 1.00 30.43 C ATOM 221 OH TYR A 14 27.503 0.890 -1.809 1.00 63.50 O ATOM 0 H TYR A 14 23.438 -0.715 4.943 1.00 52.31 H new ATOM 0 HA TYR A 14 25.604 -1.621 3.452 1.00 41.24 H new ATOM 0 HB2 TYR A 14 23.670 0.002 2.868 1.00 21.31 H new ATOM 0 HB3 TYR A 14 24.657 1.258 3.588 1.00 21.31 H new ATOM 0 HD1 TYR A 14 26.872 1.842 2.556 1.00 24.02 H new ATOM 0 HD2 TYR A 14 24.199 -0.900 0.688 1.00 53.50 H new ATOM 0 HE1 TYR A 14 28.088 2.102 0.440 1.00 73.15 H new ATOM 0 HE2 TYR A 14 25.414 -0.644 -1.429 1.00 51.14 H new ATOM 0 HH TYR A 14 27.086 0.329 -2.496 1.00 63.50 H new ATOM 231 N ALA A 15 26.384 0.809 5.561 1.00 61.23 N ATOM 232 CA ALA A 15 27.499 1.445 6.252 1.00 71.43 C ATOM 233 C ALA A 15 28.172 0.474 7.217 1.00 51.52 C ATOM 234 O ALA A 15 29.391 0.497 7.386 1.00 63.35 O ATOM 235 CB ALA A 15 27.022 2.684 6.994 1.00 51.43 C ATOM 0 H ALA A 15 25.466 1.170 5.821 1.00 61.23 H new ATOM 0 HA ALA A 15 28.235 1.743 5.505 1.00 71.43 H new ATOM 0 HB1 ALA A 15 27.865 3.149 7.505 1.00 51.43 H new ATOM 0 HB2 ALA A 15 26.594 3.391 6.284 1.00 51.43 H new ATOM 0 HB3 ALA A 15 26.265 2.401 7.725 1.00 51.43 H new ATOM 241 N PHE A 16 27.370 -0.376 7.849 1.00 71.13 N ATOM 242 CA PHE A 16 27.888 -1.353 8.799 1.00 62.53 C ATOM 243 C PHE A 16 28.967 -2.219 8.154 1.00 21.04 C ATOM 244 O PHE A 16 30.073 -2.345 8.679 1.00 52.01 O ATOM 245 CB PHE A 16 26.755 -2.238 9.323 1.00 53.42 C ATOM 246 CG PHE A 16 26.404 -1.974 10.759 1.00 11.22 C ATOM 247 CD1 PHE A 16 27.255 -2.371 11.778 1.00 11.31 C ATOM 248 CD2 PHE A 16 25.224 -1.328 11.091 1.00 75.44 C ATOM 249 CE1 PHE A 16 26.934 -2.130 13.101 1.00 40.14 C ATOM 250 CE2 PHE A 16 24.897 -1.084 12.411 1.00 24.45 C ATOM 251 CZ PHE A 16 25.754 -1.485 13.418 1.00 45.13 C ATOM 0 H PHE A 16 26.359 -0.408 7.720 1.00 71.13 H new ATOM 0 HA PHE A 16 28.332 -0.811 9.634 1.00 62.53 H new ATOM 0 HB2 PHE A 16 25.869 -2.084 8.707 1.00 53.42 H new ATOM 0 HB3 PHE A 16 27.041 -3.284 9.214 1.00 53.42 H new ATOM 0 HD1 PHE A 16 28.179 -2.874 11.536 1.00 11.31 H new ATOM 0 HD2 PHE A 16 24.551 -1.011 10.308 1.00 75.44 H new ATOM 0 HE1 PHE A 16 27.605 -2.446 13.886 1.00 40.14 H new ATOM 0 HE2 PHE A 16 23.973 -0.581 12.655 1.00 24.45 H new ATOM 0 HZ PHE A 16 25.502 -1.295 14.451 1.00 45.13 H new ATOM 261 N GLY A 17 28.636 -2.815 7.013 1.00 42.45 N ATOM 262 CA GLY A 17 29.586 -3.661 6.315 1.00 22.41 C ATOM 263 C GLY A 17 30.896 -2.953 6.033 1.00 42.00 C ATOM 264 O GLY A 17 31.961 -3.569 6.060 1.00 61.24 O ATOM 0 H GLY A 17 27.727 -2.727 6.559 1.00 42.45 H new ATOM 0 HA2 GLY A 17 29.780 -4.553 6.911 1.00 22.41 H new ATOM 0 HA3 GLY A 17 29.148 -3.995 5.375 1.00 22.41 H new ATOM 268 N ALA A 18 30.818 -1.655 5.760 1.00 2.43 N ATOM 269 CA ALA A 18 32.007 -0.862 5.472 1.00 11.32 C ATOM 270 C ALA A 18 32.793 -0.569 6.745 1.00 25.25 C ATOM 271 O ALA A 18 34.021 -0.659 6.763 1.00 21.54 O ATOM 272 CB ALA A 18 31.620 0.436 4.778 1.00 4.04 C ATOM 0 H ALA A 18 29.944 -1.130 5.732 1.00 2.43 H new ATOM 0 HA ALA A 18 32.647 -1.441 4.806 1.00 11.32 H new ATOM 0 HB1 ALA A 18 32.517 1.018 4.569 1.00 4.04 H new ATOM 0 HB2 ALA A 18 31.108 0.210 3.843 1.00 4.04 H new ATOM 0 HB3 ALA A 18 30.957 1.011 5.425 1.00 4.04 H new ATOM 278 N VAL A 19 32.079 -0.218 7.810 1.00 53.54 N ATOM 279 CA VAL A 19 32.710 0.088 9.088 1.00 41.12 C ATOM 280 C VAL A 19 33.621 -1.049 9.537 1.00 70.05 C ATOM 281 O VAL A 19 34.599 -0.829 10.250 1.00 42.44 O ATOM 282 CB VAL A 19 31.660 0.353 10.183 1.00 3.12 C ATOM 283 CG1 VAL A 19 32.334 0.539 11.534 1.00 35.15 C ATOM 284 CG2 VAL A 19 30.815 1.567 9.828 1.00 30.00 C ATOM 0 H VAL A 19 31.062 -0.139 7.813 1.00 53.54 H new ATOM 0 HA VAL A 19 33.305 0.989 8.940 1.00 41.12 H new ATOM 0 HB VAL A 19 31.001 -0.513 10.248 1.00 3.12 H new ATOM 0 HG11 VAL A 19 31.577 0.725 12.296 1.00 35.15 H new ATOM 0 HG12 VAL A 19 32.892 -0.362 11.789 1.00 35.15 H new ATOM 0 HG13 VAL A 19 33.017 1.387 11.486 1.00 35.15 H new ATOM 0 HG21 VAL A 19 30.078 1.740 10.613 1.00 30.00 H new ATOM 0 HG22 VAL A 19 31.457 2.443 9.734 1.00 30.00 H new ATOM 0 HG23 VAL A 19 30.303 1.390 8.882 1.00 30.00 H new ATOM 294 N GLU A 20 33.292 -2.266 9.113 1.00 2.42 N ATOM 295 CA GLU A 20 34.082 -3.438 9.472 1.00 14.15 C ATOM 296 C GLU A 20 35.376 -3.490 8.667 1.00 45.33 C ATOM 297 O GLU A 20 36.445 -3.774 9.207 1.00 4.13 O ATOM 298 CB GLU A 20 33.272 -4.716 9.241 1.00 44.43 C ATOM 299 CG GLU A 20 31.796 -4.570 9.571 1.00 44.31 C ATOM 300 CD GLU A 20 31.199 -5.839 10.147 1.00 41.13 C ATOM 301 OE1 GLU A 20 31.679 -6.292 11.207 1.00 10.42 O ATOM 302 OE2 GLU A 20 30.253 -6.380 9.537 1.00 13.54 O ATOM 0 H GLU A 20 32.485 -2.465 8.522 1.00 2.42 H new ATOM 0 HA GLU A 20 34.336 -3.363 10.529 1.00 14.15 H new ATOM 0 HB2 GLU A 20 33.374 -5.017 8.198 1.00 44.43 H new ATOM 0 HB3 GLU A 20 33.694 -5.518 9.847 1.00 44.43 H new ATOM 0 HG2 GLU A 20 31.666 -3.756 10.284 1.00 44.31 H new ATOM 0 HG3 GLU A 20 31.251 -4.294 8.668 1.00 44.31 H new ATOM 309 N ARG A 21 35.272 -3.214 7.371 1.00 54.50 N ATOM 310 CA ARG A 21 36.433 -3.230 6.490 1.00 71.22 C ATOM 311 C ARG A 21 37.502 -2.258 6.981 1.00 71.33 C ATOM 312 O ARG A 21 38.695 -2.478 6.776 1.00 4.32 O ATOM 313 CB ARG A 21 36.021 -2.872 5.061 1.00 73.43 C ATOM 314 CG ARG A 21 35.832 -4.082 4.160 1.00 22.22 C ATOM 315 CD ARG A 21 36.556 -3.908 2.834 1.00 25.15 C ATOM 316 NE ARG A 21 35.792 -3.091 1.896 1.00 34.30 N ATOM 317 CZ ARG A 21 34.727 -3.533 1.235 1.00 23.03 C ATOM 318 NH1 ARG A 21 34.304 -4.777 1.410 1.00 71.32 N ATOM 319 NH2 ARG A 21 34.084 -2.729 0.398 1.00 32.32 N ATOM 0 H ARG A 21 34.395 -2.976 6.908 1.00 54.50 H new ATOM 0 HA ARG A 21 36.850 -4.237 6.499 1.00 71.22 H new ATOM 0 HB2 ARG A 21 35.091 -2.304 5.092 1.00 73.43 H new ATOM 0 HB3 ARG A 21 36.779 -2.220 4.626 1.00 73.43 H new ATOM 0 HG2 ARG A 21 36.204 -4.974 4.664 1.00 22.22 H new ATOM 0 HG3 ARG A 21 34.769 -4.239 3.977 1.00 22.22 H new ATOM 0 HD2 ARG A 21 37.527 -3.446 3.009 1.00 25.15 H new ATOM 0 HD3 ARG A 21 36.744 -4.887 2.393 1.00 25.15 H new ATOM 0 HE ARG A 21 36.092 -2.129 1.739 1.00 34.30 H new ATOM 0 HH11 ARG A 21 34.796 -5.397 2.053 1.00 71.32 H new ATOM 0 HH12 ARG A 21 33.486 -5.114 0.902 1.00 71.32 H new ATOM 0 HH21 ARG A 21 34.407 -1.771 0.262 1.00 32.32 H new ATOM 0 HH22 ARG A 21 33.267 -3.069 -0.109 1.00 32.32 H new ATOM 333 N ALA A 22 37.064 -1.183 7.629 1.00 64.54 N ATOM 334 CA ALA A 22 37.983 -0.179 8.150 1.00 62.13 C ATOM 335 C ALA A 22 38.918 -0.779 9.194 1.00 20.42 C ATOM 336 O ALA A 22 40.124 -0.534 9.177 1.00 63.13 O ATOM 337 CB ALA A 22 37.208 0.989 8.741 1.00 21.14 C ATOM 0 H ALA A 22 36.079 -0.986 7.805 1.00 64.54 H new ATOM 0 HA ALA A 22 38.592 0.185 7.322 1.00 62.13 H new ATOM 0 HB1 ALA A 22 37.907 1.731 9.126 1.00 21.14 H new ATOM 0 HB2 ALA A 22 36.587 1.442 7.968 1.00 21.14 H new ATOM 0 HB3 ALA A 22 36.574 0.632 9.553 1.00 21.14 H new ATOM 343 N VAL A 23 38.353 -1.567 10.104 1.00 4.02 N ATOM 344 CA VAL A 23 39.137 -2.203 11.157 1.00 52.23 C ATOM 345 C VAL A 23 39.822 -3.465 10.645 1.00 32.25 C ATOM 346 O VAL A 23 40.924 -3.805 11.077 1.00 4.20 O ATOM 347 CB VAL A 23 38.259 -2.564 12.370 1.00 52.33 C ATOM 348 CG1 VAL A 23 39.117 -2.770 13.608 1.00 25.11 C ATOM 349 CG2 VAL A 23 37.213 -1.485 12.610 1.00 61.35 C ATOM 0 H VAL A 23 37.356 -1.780 10.133 1.00 4.02 H new ATOM 0 HA VAL A 23 39.894 -1.483 11.468 1.00 52.23 H new ATOM 0 HB VAL A 23 37.741 -3.499 12.156 1.00 52.33 H new ATOM 0 HG11 VAL A 23 38.479 -3.024 14.455 1.00 25.11 H new ATOM 0 HG12 VAL A 23 39.824 -3.580 13.430 1.00 25.11 H new ATOM 0 HG13 VAL A 23 39.664 -1.853 13.828 1.00 25.11 H new ATOM 0 HG21 VAL A 23 36.601 -1.756 13.471 1.00 61.35 H new ATOM 0 HG22 VAL A 23 37.709 -0.534 12.803 1.00 61.35 H new ATOM 0 HG23 VAL A 23 36.578 -1.391 11.729 1.00 61.35 H new ATOM 359 N LEU A 24 39.162 -4.157 9.723 1.00 22.21 N ATOM 360 CA LEU A 24 39.708 -5.383 9.151 1.00 34.52 C ATOM 361 C LEU A 24 41.056 -5.122 8.488 1.00 22.21 C ATOM 362 O LEU A 24 41.918 -5.999 8.445 1.00 44.32 O ATOM 363 CB LEU A 24 38.731 -5.973 8.132 1.00 51.51 C ATOM 364 CG LEU A 24 38.553 -7.491 8.172 1.00 1.34 C ATOM 365 CD1 LEU A 24 37.172 -7.853 8.697 1.00 42.42 C ATOM 366 CD2 LEU A 24 38.775 -8.091 6.792 1.00 44.22 C ATOM 0 H LEU A 24 38.249 -3.890 9.356 1.00 22.21 H new ATOM 0 HA LEU A 24 39.855 -6.098 9.961 1.00 34.52 H new ATOM 0 HB2 LEU A 24 37.756 -5.509 8.283 1.00 51.51 H new ATOM 0 HB3 LEU A 24 39.066 -5.693 7.133 1.00 51.51 H new ATOM 0 HG LEU A 24 39.298 -7.907 8.851 1.00 1.34 H new ATOM 0 HD11 LEU A 24 37.064 -8.937 8.718 1.00 42.42 H new ATOM 0 HD12 LEU A 24 37.050 -7.456 9.705 1.00 42.42 H new ATOM 0 HD13 LEU A 24 36.411 -7.425 8.044 1.00 42.42 H new ATOM 0 HD21 LEU A 24 38.644 -9.172 6.840 1.00 44.22 H new ATOM 0 HD22 LEU A 24 38.054 -7.669 6.092 1.00 44.22 H new ATOM 0 HD23 LEU A 24 39.786 -7.863 6.454 1.00 44.22 H new