USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 78 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 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 170 N ALA A 11 -12.307 3.286 0.302 1.00 62.43 N ATOM 171 CA ALA A 11 -13.488 3.768 -0.393 1.00 51.34 C ATOM 172 C ALA A 11 -14.692 3.697 0.547 1.00 31.44 C ATOM 173 O ALA A 11 -15.350 4.706 0.797 1.00 51.04 O ATOM 174 CB ALA A 11 -13.697 2.953 -1.671 1.00 34.10 C ATOM 0 HA ALA A 11 -13.361 4.810 -0.688 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -14.583 3.315 -2.192 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -12.826 3.061 -2.318 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -13.831 1.902 -1.415 1.00 34.10 H new ATOM 180 N ILE A 12 -14.946 2.495 1.043 1.00 10.41 N ATOM 181 CA ILE A 12 -16.060 2.278 1.951 1.00 0.11 C ATOM 182 C ILE A 12 -15.822 3.066 3.240 1.00 73.14 C ATOM 183 O ILE A 12 -16.766 3.561 3.852 1.00 4.51 O ATOM 184 CB ILE A 12 -16.285 0.781 2.176 1.00 54.43 C ATOM 185 CG1 ILE A 12 -17.318 0.543 3.279 1.00 15.21 C ATOM 186 CG2 ILE A 12 -14.963 0.066 2.465 1.00 35.32 C ATOM 187 CD1 ILE A 12 -18.608 1.316 2.998 1.00 12.32 C ATOM 0 H ILE A 12 -14.399 1.660 0.833 1.00 10.41 H new ATOM 0 HA ILE A 12 -16.986 2.653 1.515 1.00 0.11 H new ATOM 0 HB ILE A 12 -16.689 0.353 1.258 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -17.537 -0.522 3.353 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -16.907 0.852 4.240 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -15.150 -0.996 2.621 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -14.287 0.195 1.619 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -14.508 0.490 3.361 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -19.325 1.129 3.797 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -18.389 2.383 2.948 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -19.029 0.987 2.048 1.00 12.32 H new ATOM 199 N GLY A 13 -14.553 3.157 3.615 1.00 42.02 N ATOM 200 CA GLY A 13 -14.179 3.876 4.821 1.00 33.53 C ATOM 201 C GLY A 13 -14.458 5.373 4.675 1.00 10.52 C ATOM 202 O GLY A 13 -14.769 6.048 5.655 1.00 23.01 O ATOM 0 H GLY A 13 -13.772 2.745 3.105 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -14.734 3.480 5.672 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -13.121 3.718 5.029 1.00 33.53 H new ATOM 206 N TYR A 14 -14.336 5.848 3.445 1.00 14.02 N ATOM 207 CA TYR A 14 -14.571 7.253 3.158 1.00 70.43 C ATOM 208 C TYR A 14 -16.062 7.584 3.222 1.00 14.24 C ATOM 209 O TYR A 14 -16.448 8.632 3.738 1.00 60.31 O ATOM 210 CB TYR A 14 -14.070 7.482 1.730 1.00 14.31 C ATOM 211 CG TYR A 14 -14.710 8.683 1.032 1.00 4.42 C ATOM 212 CD1 TYR A 14 -15.939 8.550 0.416 1.00 53.34 C ATOM 213 CD2 TYR A 14 -14.059 9.900 1.017 1.00 41.55 C ATOM 214 CE1 TYR A 14 -16.540 9.680 -0.242 1.00 41.30 C ATOM 215 CE2 TYR A 14 -14.662 11.031 0.359 1.00 55.51 C ATOM 216 CZ TYR A 14 -15.873 10.865 -0.238 1.00 42.45 C ATOM 217 OH TYR A 14 -16.442 11.933 -0.859 1.00 60.40 O ATOM 0 H TYR A 14 -14.077 5.285 2.635 1.00 14.02 H new ATOM 0 HA TYR A 14 -14.061 7.884 3.886 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -12.989 7.621 1.753 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -14.263 6.586 1.140 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -16.449 7.598 0.428 1.00 53.34 H new ATOM 0 HD2 TYR A 14 -13.098 10.004 1.498 1.00 41.55 H new ATOM 0 HE1 TYR A 14 -17.500 9.589 -0.728 1.00 41.30 H new ATOM 0 HE2 TYR A 14 -14.164 11.989 0.340 1.00 55.51 H new ATOM 0 HH TYR A 14 -15.853 12.712 -0.775 1.00 60.40 H new ATOM 227 N ALA A 15 -16.862 6.671 2.691 1.00 33.33 N ATOM 228 CA ALA A 15 -18.304 6.853 2.682 1.00 61.23 C ATOM 229 C ALA A 15 -18.842 6.701 4.105 1.00 51.23 C ATOM 230 O ALA A 15 -19.579 7.559 4.588 1.00 13.42 O ATOM 231 CB ALA A 15 -18.938 5.856 1.709 1.00 42.44 C ATOM 0 H ALA A 15 -16.539 5.803 2.264 1.00 33.33 H new ATOM 0 HA ALA A 15 -18.562 7.854 2.338 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -20.019 5.992 1.702 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -18.544 6.025 0.707 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -18.702 4.840 2.024 1.00 42.44 H new ATOM 237 N PHE A 16 -18.452 5.604 4.738 1.00 72.32 N ATOM 238 CA PHE A 16 -18.886 5.329 6.096 1.00 10.04 C ATOM 239 C PHE A 16 -18.288 6.339 7.078 1.00 61.43 C ATOM 240 O PHE A 16 -19.017 6.992 7.823 1.00 11.24 O ATOM 241 CB PHE A 16 -18.382 3.929 6.453 1.00 75.50 C ATOM 242 CG PHE A 16 -19.360 3.112 7.300 1.00 65.01 C ATOM 243 CD1 PHE A 16 -20.017 3.699 8.335 1.00 14.42 C ATOM 244 CD2 PHE A 16 -19.572 1.799 7.017 1.00 2.10 C ATOM 245 CE1 PHE A 16 -20.924 2.941 9.122 1.00 32.25 C ATOM 246 CE2 PHE A 16 -20.479 1.041 7.803 1.00 4.54 C ATOM 247 CZ PHE A 16 -21.136 1.628 8.840 1.00 75.03 C ATOM 0 H PHE A 16 -17.840 4.895 4.334 1.00 72.32 H new ATOM 0 HA PHE A 16 -19.972 5.399 6.160 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -18.172 3.384 5.533 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -17.439 4.020 6.992 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -19.849 4.742 8.559 1.00 14.42 H new ATOM 0 HD2 PHE A 16 -19.050 1.333 6.194 1.00 2.10 H new ATOM 0 HE1 PHE A 16 -21.445 3.408 9.945 1.00 32.25 H new ATOM 0 HE2 PHE A 16 -20.648 -0.002 7.578 1.00 4.54 H new ATOM 0 HZ PHE A 16 -21.825 1.051 9.439 1.00 75.03 H new ATOM 257 N GLY A 17 -16.968 6.435 7.047 1.00 31.25 N ATOM 258 CA GLY A 17 -16.263 7.354 7.925 1.00 1.51 C ATOM 259 C GLY A 17 -16.746 8.791 7.715 1.00 71.55 C ATOM 260 O GLY A 17 -16.639 9.623 8.614 1.00 12.31 O ATOM 0 H GLY A 17 -16.367 5.891 6.428 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -16.419 7.062 8.964 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -15.191 7.295 7.734 1.00 1.51 H new ATOM 264 N ALA A 18 -17.267 9.038 6.522 1.00 10.12 N ATOM 265 CA ALA A 18 -17.765 10.360 6.182 1.00 31.33 C ATOM 266 C ALA A 18 -18.985 10.677 7.049 1.00 53.22 C ATOM 267 O ALA A 18 -19.040 11.726 7.691 1.00 31.25 O ATOM 268 CB ALA A 18 -18.082 10.418 4.687 1.00 62.04 C ATOM 0 H ALA A 18 -17.355 8.345 5.779 1.00 10.12 H new ATOM 0 HA ALA A 18 -17.009 11.119 6.384 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -18.456 11.410 4.432 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -17.177 10.213 4.115 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -18.840 9.672 4.447 1.00 62.04 H new ATOM 274 N VAL A 19 -19.935 9.753 7.040 1.00 75.24 N ATOM 275 CA VAL A 19 -21.151 9.922 7.818 1.00 21.44 C ATOM 276 C VAL A 19 -20.821 9.795 9.306 1.00 20.13 C ATOM 277 O VAL A 19 -21.423 10.472 10.138 1.00 40.13 O ATOM 278 CB VAL A 19 -22.212 8.921 7.353 1.00 35.54 C ATOM 279 CG1 VAL A 19 -22.629 9.197 5.907 1.00 33.10 C ATOM 280 CG2 VAL A 19 -21.717 7.483 7.515 1.00 4.32 C ATOM 0 H VAL A 19 -19.887 8.885 6.506 1.00 75.24 H new ATOM 0 HA VAL A 19 -21.570 10.916 7.662 1.00 21.44 H new ATOM 0 HB VAL A 19 -23.091 9.046 7.985 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -23.383 8.472 5.601 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -23.042 10.203 5.833 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -21.759 9.113 5.255 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -22.490 6.792 7.178 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -20.816 7.339 6.919 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -21.492 7.292 8.564 1.00 4.32 H new ATOM 290 N GLU A 20 -19.866 8.924 9.596 1.00 53.44 N ATOM 291 CA GLU A 20 -19.449 8.700 10.970 1.00 24.40 C ATOM 292 C GLU A 20 -18.679 9.913 11.495 1.00 34.13 C ATOM 293 O GLU A 20 -18.723 10.212 12.688 1.00 2.22 O ATOM 294 CB GLU A 20 -18.611 7.425 11.088 1.00 23.33 C ATOM 295 CG GLU A 20 -19.419 6.197 10.665 1.00 70.53 C ATOM 296 CD GLU A 20 -20.087 5.538 11.873 1.00 11.13 C ATOM 297 OE1 GLU A 20 -19.456 4.724 12.563 1.00 71.23 O ATOM 298 OE2 GLU A 20 -21.307 5.901 12.087 1.00 34.11 O ATOM 0 H GLU A 20 -19.369 8.365 8.903 1.00 53.44 H new ATOM 0 HA GLU A 20 -20.341 8.567 11.583 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -17.721 7.512 10.465 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -18.270 7.304 12.116 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -20.178 6.489 9.939 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -18.765 5.479 10.170 1.00 70.53 H new ATOM 306 N ARG A 21 -17.992 10.579 10.579 1.00 31.12 N ATOM 307 CA ARG A 21 -17.213 11.753 10.935 1.00 13.02 C ATOM 308 C ARG A 21 -18.095 12.779 11.652 1.00 41.42 C ATOM 309 O ARG A 21 -17.639 13.466 12.563 1.00 24.24 O ATOM 310 CB ARG A 21 -16.594 12.401 9.695 1.00 43.11 C ATOM 311 CG ARG A 21 -15.067 12.395 9.778 1.00 43.42 C ATOM 312 CD ARG A 21 -14.540 10.993 10.089 1.00 4.14 C ATOM 313 NE ARG A 21 -13.726 10.495 8.957 1.00 25.42 N ATOM 314 CZ ARG A 21 -12.790 9.529 9.065 1.00 62.14 C ATOM 315 NH1 ARG A 21 -12.540 8.947 10.258 1.00 72.23 N ATOM 316 NH2 ARG A 21 -12.122 9.161 7.988 1.00 31.42 N ATOM 0 H ARG A 21 -17.958 10.328 9.591 1.00 31.12 H new ATOM 0 HA ARG A 21 -16.412 11.430 11.600 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -16.915 11.865 8.802 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -16.953 13.426 9.598 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -14.647 12.744 8.835 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -14.739 13.090 10.550 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -13.939 11.015 10.998 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -15.373 10.315 10.274 1.00 4.14 H new ATOM 0 HE ARG A 21 -13.883 10.908 8.038 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -13.060 9.237 11.086 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -11.831 8.218 10.331 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -12.316 9.605 7.091 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -11.411 8.432 8.053 1.00 31.42 H new