USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 135 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 12 TYR OH : rot 180:sc= -0.0166 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.202 X(o=-0.2,f=-0.39) USER MOD Single : A 21 THR OG1 : rot 110:sc= 1.26 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N VAL A 8 6.950 3.412 -11.538 1.00 42.02 N ATOM 134 CA VAL A 8 7.913 4.455 -11.871 1.00 53.42 C ATOM 135 C VAL A 8 9.084 4.454 -10.896 1.00 25.30 C ATOM 136 O VAL A 8 10.065 5.173 -11.087 1.00 42.43 O ATOM 137 CB VAL A 8 7.255 5.848 -11.864 1.00 43.34 C ATOM 138 CG1 VAL A 8 8.189 6.882 -12.475 1.00 55.44 C ATOM 139 CG2 VAL A 8 5.927 5.814 -12.605 1.00 32.44 C ATOM 0 HA VAL A 8 8.280 4.239 -12.874 1.00 53.42 H new ATOM 0 HB VAL A 8 7.061 6.134 -10.830 1.00 43.34 H new ATOM 0 HG11 VAL A 8 7.708 7.860 -12.462 1.00 55.44 H new ATOM 0 HG12 VAL A 8 9.113 6.924 -11.898 1.00 55.44 H new ATOM 0 HG13 VAL A 8 8.417 6.604 -13.504 1.00 55.44 H new ATOM 0 HG21 VAL A 8 5.476 6.806 -12.590 1.00 32.44 H new ATOM 0 HG22 VAL A 8 6.094 5.507 -13.637 1.00 32.44 H new ATOM 0 HG23 VAL A 8 5.257 5.104 -12.119 1.00 32.44 H new ATOM 149 N ILE A 9 8.976 3.641 -9.851 1.00 31.42 N ATOM 150 CA ILE A 9 10.028 3.544 -8.846 1.00 54.12 C ATOM 151 C ILE A 9 11.386 3.296 -9.494 1.00 34.30 C ATOM 152 O ILE A 9 12.420 3.708 -8.969 1.00 13.31 O ATOM 153 CB ILE A 9 9.740 2.418 -7.836 1.00 34.20 C ATOM 154 CG1 ILE A 9 10.883 2.304 -6.826 1.00 3.31 C ATOM 155 CG2 ILE A 9 9.533 1.096 -8.561 1.00 14.42 C ATOM 156 CD1 ILE A 9 10.427 1.909 -5.439 1.00 24.41 C ATOM 0 H ILE A 9 8.171 3.040 -9.678 1.00 31.42 H new ATOM 0 HA ILE A 9 10.049 4.497 -8.318 1.00 54.12 H new ATOM 0 HB ILE A 9 8.825 2.661 -7.295 1.00 34.20 H new ATOM 0 HG12 ILE A 9 11.603 1.569 -7.186 1.00 3.31 H new ATOM 0 HG13 ILE A 9 11.404 3.260 -6.770 1.00 3.31 H new ATOM 0 HG21 ILE A 9 9.330 0.310 -7.834 1.00 14.42 H new ATOM 0 HG22 ILE A 9 8.689 1.184 -9.245 1.00 14.42 H new ATOM 0 HG23 ILE A 9 10.432 0.846 -9.125 1.00 14.42 H new ATOM 0 HD11 ILE A 9 11.290 1.847 -4.776 1.00 24.41 H new ATOM 0 HD12 ILE A 9 9.730 2.656 -5.059 1.00 24.41 H new ATOM 0 HD13 ILE A 9 9.932 0.939 -5.481 1.00 24.41 H new ATOM 168 N TRP A 10 11.374 2.621 -10.638 1.00 23.34 N ATOM 169 CA TRP A 10 12.606 2.319 -11.359 1.00 33.22 C ATOM 170 C TRP A 10 13.373 3.596 -11.684 1.00 21.52 C ATOM 171 O TRP A 10 14.589 3.664 -11.501 1.00 44.15 O ATOM 172 CB TRP A 10 12.293 1.555 -12.647 1.00 15.44 C ATOM 173 CG TRP A 10 12.411 0.069 -12.500 1.00 21.45 C ATOM 174 CD1 TRP A 10 11.401 -0.847 -12.587 1.00 44.22 C ATOM 175 CD2 TRP A 10 13.607 -0.674 -12.237 1.00 12.00 C ATOM 176 NE1 TRP A 10 11.897 -2.114 -12.395 1.00 4.31 N ATOM 177 CE2 TRP A 10 13.248 -2.035 -12.179 1.00 53.10 C ATOM 178 CE3 TRP A 10 14.946 -0.322 -12.047 1.00 72.14 C ATOM 179 CZ2 TRP A 10 14.180 -3.041 -11.938 1.00 52.32 C ATOM 180 CZ3 TRP A 10 15.870 -1.322 -11.808 1.00 54.51 C ATOM 181 CH2 TRP A 10 15.484 -2.668 -11.756 1.00 52.40 C ATOM 0 H TRP A 10 10.526 2.273 -11.086 1.00 23.34 H new ATOM 0 HA TRP A 10 13.230 1.696 -10.718 1.00 33.22 H new ATOM 0 HB2 TRP A 10 11.282 1.802 -12.970 1.00 15.44 H new ATOM 0 HB3 TRP A 10 12.970 1.890 -13.433 1.00 15.44 H new ATOM 0 HD1 TRP A 10 10.365 -0.610 -12.779 1.00 44.22 H new ATOM 0 HE1 TRP A 10 11.349 -2.974 -12.411 1.00 4.31 H new ATOM 0 HE3 TRP A 10 15.253 0.713 -12.086 1.00 72.14 H new ATOM 0 HZ2 TRP A 10 13.884 -4.079 -11.896 1.00 52.32 H new ATOM 0 HZ3 TRP A 10 16.907 -1.061 -11.659 1.00 54.51 H new ATOM 0 HH2 TRP A 10 16.230 -3.426 -11.569 1.00 52.40 H new ATOM 192 N LEU A 11 12.656 4.605 -12.166 1.00 25.04 N ATOM 193 CA LEU A 11 13.271 5.881 -12.516 1.00 30.20 C ATOM 194 C LEU A 11 13.540 6.716 -11.269 1.00 4.25 C ATOM 195 O LEU A 11 14.482 7.509 -11.231 1.00 53.14 O ATOM 196 CB LEU A 11 12.369 6.656 -13.478 1.00 44.41 C ATOM 197 CG LEU A 11 12.244 6.083 -14.890 1.00 43.11 C ATOM 198 CD1 LEU A 11 10.987 6.605 -15.568 1.00 60.45 C ATOM 199 CD2 LEU A 11 13.477 6.423 -15.715 1.00 24.43 C ATOM 0 H LEU A 11 11.649 4.565 -12.323 1.00 25.04 H new ATOM 0 HA LEU A 11 14.223 5.676 -13.005 1.00 30.20 H new ATOM 0 HB2 LEU A 11 11.372 6.715 -13.042 1.00 44.41 H new ATOM 0 HB3 LEU A 11 12.744 7.677 -13.554 1.00 44.41 H new ATOM 0 HG LEU A 11 12.169 4.998 -14.816 1.00 43.11 H new ATOM 0 HD11 LEU A 11 10.915 6.187 -16.572 1.00 60.45 H new ATOM 0 HD12 LEU A 11 10.112 6.311 -14.988 1.00 60.45 H new ATOM 0 HD13 LEU A 11 11.032 7.692 -15.630 1.00 60.45 H new ATOM 0 HD21 LEU A 11 13.370 6.007 -16.717 1.00 24.43 H new ATOM 0 HD22 LEU A 11 13.583 7.506 -15.781 1.00 24.43 H new ATOM 0 HD23 LEU A 11 14.361 6.000 -15.239 1.00 24.43 H new ATOM 211 N TYR A 12 12.710 6.531 -10.249 1.00 12.55 N ATOM 212 CA TYR A 12 12.858 7.268 -8.999 1.00 42.10 C ATOM 213 C TYR A 12 13.958 6.659 -8.134 1.00 74.45 C ATOM 214 O TYR A 12 14.348 7.227 -7.115 1.00 34.14 O ATOM 215 CB TYR A 12 11.536 7.280 -8.229 1.00 63.34 C ATOM 216 CG TYR A 12 10.411 7.969 -8.968 1.00 64.23 C ATOM 217 CD1 TYR A 12 10.657 9.074 -9.774 1.00 21.31 C ATOM 218 CD2 TYR A 12 9.103 7.514 -8.862 1.00 32.15 C ATOM 219 CE1 TYR A 12 9.632 9.707 -10.450 1.00 62.31 C ATOM 220 CE2 TYR A 12 8.072 8.140 -9.535 1.00 72.23 C ATOM 221 CZ TYR A 12 8.341 9.236 -10.328 1.00 25.02 C ATOM 222 OH TYR A 12 7.318 9.863 -11.001 1.00 20.11 O ATOM 0 H TYR A 12 11.927 5.877 -10.263 1.00 12.55 H new ATOM 0 HA TYR A 12 13.138 8.293 -9.243 1.00 42.10 H new ATOM 0 HB2 TYR A 12 11.242 6.253 -8.013 1.00 63.34 H new ATOM 0 HB3 TYR A 12 11.688 7.777 -7.271 1.00 63.34 H new ATOM 0 HD1 TYR A 12 11.667 9.444 -9.874 1.00 21.31 H new ATOM 0 HD2 TYR A 12 8.888 6.656 -8.243 1.00 32.15 H new ATOM 0 HE1 TYR A 12 9.840 10.566 -11.071 1.00 62.31 H new ATOM 0 HE2 TYR A 12 7.061 7.773 -9.441 1.00 72.23 H new ATOM 0 HH TYR A 12 6.472 9.407 -10.809 1.00 20.11 H new ATOM 232 N SER A 13 14.454 5.498 -8.551 1.00 34.11 N ATOM 233 CA SER A 13 15.506 4.808 -7.814 1.00 41.02 C ATOM 234 C SER A 13 16.780 4.713 -8.648 1.00 42.20 C ATOM 235 O SER A 13 17.872 4.520 -8.114 1.00 12.44 O ATOM 236 CB SER A 13 15.042 3.407 -7.411 1.00 15.30 C ATOM 237 OG SER A 13 15.732 2.952 -6.260 1.00 44.34 O ATOM 0 H SER A 13 14.144 5.016 -9.395 1.00 34.11 H new ATOM 0 HA SER A 13 15.722 5.384 -6.914 1.00 41.02 H new ATOM 0 HB2 SER A 13 13.970 3.418 -7.215 1.00 15.30 H new ATOM 0 HB3 SER A 13 15.208 2.714 -8.236 1.00 15.30 H new ATOM 0 HG SER A 13 15.416 2.055 -6.022 1.00 44.34 H new ATOM 243 N ALA A 14 16.632 4.850 -9.962 1.00 12.34 N ATOM 244 CA ALA A 14 17.770 4.782 -10.870 1.00 55.31 C ATOM 245 C ALA A 14 18.453 6.140 -10.997 1.00 32.32 C ATOM 246 O ALA A 14 19.619 6.225 -11.383 1.00 12.42 O ATOM 247 CB ALA A 14 17.324 4.284 -12.237 1.00 24.30 C ATOM 0 H ALA A 14 15.735 5.009 -10.421 1.00 12.34 H new ATOM 0 HA ALA A 14 18.493 4.079 -10.456 1.00 55.31 H new ATOM 0 HB1 ALA A 14 18.184 4.238 -12.906 1.00 24.30 H new ATOM 0 HB2 ALA A 14 16.888 3.290 -12.138 1.00 24.30 H new ATOM 0 HB3 ALA A 14 16.581 4.967 -12.648 1.00 24.30 H new ATOM 253 N PHE A 15 17.720 7.199 -10.670 1.00 75.22 N ATOM 254 CA PHE A 15 18.255 8.553 -10.749 1.00 73.13 C ATOM 255 C PHE A 15 19.065 8.891 -9.502 1.00 4.05 C ATOM 256 O PHE A 15 19.581 10.001 -9.365 1.00 71.31 O ATOM 257 CB PHE A 15 17.119 9.564 -10.923 1.00 21.43 C ATOM 258 CG PHE A 15 17.234 10.386 -12.175 1.00 21.54 C ATOM 259 CD1 PHE A 15 17.423 9.776 -13.404 1.00 61.14 C ATOM 260 CD2 PHE A 15 17.153 11.768 -12.122 1.00 33.43 C ATOM 261 CE1 PHE A 15 17.530 10.530 -14.558 1.00 30.03 C ATOM 262 CE2 PHE A 15 17.258 12.527 -13.272 1.00 5.03 C ATOM 263 CZ PHE A 15 17.446 11.907 -14.491 1.00 43.15 C ATOM 0 H PHE A 15 16.754 7.146 -10.348 1.00 75.22 H new ATOM 0 HA PHE A 15 18.915 8.606 -11.615 1.00 73.13 H new ATOM 0 HB2 PHE A 15 16.168 9.031 -10.934 1.00 21.43 H new ATOM 0 HB3 PHE A 15 17.101 10.231 -10.061 1.00 21.43 H new ATOM 0 HD1 PHE A 15 17.488 8.699 -13.462 1.00 61.14 H new ATOM 0 HD2 PHE A 15 17.006 12.258 -11.171 1.00 33.43 H new ATOM 0 HE1 PHE A 15 17.679 10.043 -15.510 1.00 30.03 H new ATOM 0 HE2 PHE A 15 17.193 13.604 -13.217 1.00 5.03 H new ATOM 0 HZ PHE A 15 17.527 12.498 -15.391 1.00 43.15 H new ATOM 273 N ARG A 16 19.173 7.926 -8.594 1.00 11.43 N ATOM 274 CA ARG A 16 19.919 8.122 -7.356 1.00 73.53 C ATOM 275 C ARG A 16 21.189 7.276 -7.348 1.00 42.43 C ATOM 276 O ARG A 16 22.245 7.728 -6.906 1.00 53.13 O ATOM 277 CB ARG A 16 19.049 7.765 -6.150 1.00 34.13 C ATOM 278 CG ARG A 16 19.091 8.803 -5.040 1.00 23.41 C ATOM 279 CD ARG A 16 17.722 9.000 -4.409 1.00 51.30 C ATOM 280 NE ARG A 16 16.772 9.604 -5.340 1.00 63.01 N ATOM 281 CZ ARG A 16 15.595 10.097 -4.972 1.00 41.33 C ATOM 282 NH1 ARG A 16 15.225 10.059 -3.700 1.00 11.13 N ATOM 283 NH2 ARG A 16 14.786 10.631 -5.878 1.00 74.23 N ATOM 0 H ARG A 16 18.754 7.001 -8.692 1.00 11.43 H new ATOM 0 HA ARG A 16 20.202 9.173 -7.293 1.00 73.53 H new ATOM 0 HB2 ARG A 16 18.018 7.641 -6.481 1.00 34.13 H new ATOM 0 HB3 ARG A 16 19.374 6.804 -5.750 1.00 34.13 H new ATOM 0 HG2 ARG A 16 19.803 8.492 -4.276 1.00 23.41 H new ATOM 0 HG3 ARG A 16 19.448 9.752 -5.441 1.00 23.41 H new ATOM 0 HD2 ARG A 16 17.337 8.038 -4.071 1.00 51.30 H new ATOM 0 HD3 ARG A 16 17.817 9.633 -3.527 1.00 51.30 H new ATOM 0 HE ARG A 16 17.027 9.650 -6.327 1.00 63.01 H new ATOM 0 HH11 ARG A 16 15.845 9.650 -3.001 1.00 11.13 H new ATOM 0 HH12 ARG A 16 14.320 10.438 -3.420 1.00 11.13 H new ATOM 0 HH21 ARG A 16 15.068 10.663 -6.858 1.00 74.23 H new ATOM 0 HH22 ARG A 16 13.882 11.009 -5.595 1.00 74.23 H new ATOM 297 N GLY A 17 21.079 6.046 -7.840 1.00 73.02 N ATOM 298 CA GLY A 17 22.225 5.157 -7.880 1.00 2.13 C ATOM 299 C GLY A 17 22.892 5.131 -9.241 1.00 32.22 C ATOM 300 O GLY A 17 23.640 4.206 -9.556 1.00 25.21 O ATOM 0 H GLY A 17 20.216 5.649 -8.212 1.00 73.02 H new ATOM 0 HA2 GLY A 17 22.950 5.471 -7.129 1.00 2.13 H new ATOM 0 HA3 GLY A 17 21.908 4.148 -7.615 1.00 2.13 H new ATOM 304 N VAL A 18 22.619 6.148 -10.052 1.00 14.23 N ATOM 305 CA VAL A 18 23.197 6.238 -11.387 1.00 52.01 C ATOM 306 C VAL A 18 23.357 7.691 -11.820 1.00 4.02 C ATOM 307 O VAL A 18 23.462 7.986 -13.010 1.00 33.10 O ATOM 308 CB VAL A 18 22.332 5.498 -12.424 1.00 73.43 C ATOM 309 CG1 VAL A 18 23.132 5.221 -13.688 1.00 22.13 C ATOM 310 CG2 VAL A 18 21.784 4.206 -11.836 1.00 65.22 C ATOM 0 H VAL A 18 22.001 6.921 -9.807 1.00 14.23 H new ATOM 0 HA VAL A 18 24.178 5.766 -11.339 1.00 52.01 H new ATOM 0 HB VAL A 18 21.489 6.136 -12.689 1.00 73.43 H new ATOM 0 HG11 VAL A 18 22.504 4.698 -14.409 1.00 22.13 H new ATOM 0 HG12 VAL A 18 23.470 6.164 -14.118 1.00 22.13 H new ATOM 0 HG13 VAL A 18 23.996 4.603 -13.444 1.00 22.13 H new ATOM 0 HG21 VAL A 18 21.175 3.696 -12.582 1.00 65.22 H new ATOM 0 HG22 VAL A 18 22.611 3.561 -11.540 1.00 65.22 H new ATOM 0 HG23 VAL A 18 21.172 4.434 -10.963 1.00 65.22 H new ATOM 320 N GLN A 19 23.377 8.594 -10.845 1.00 11.30 N ATOM 321 CA GLN A 19 23.525 10.017 -11.126 1.00 11.42 C ATOM 322 C GLN A 19 24.313 10.712 -10.020 1.00 34.54 C ATOM 323 O GLN A 19 25.491 11.027 -10.187 1.00 4.53 O ATOM 324 CB GLN A 19 22.152 10.674 -11.279 1.00 72.14 C ATOM 325 CG GLN A 19 22.217 12.176 -11.505 1.00 63.23 C ATOM 326 CD GLN A 19 21.283 12.642 -12.604 1.00 61.14 C ATOM 327 OE1 GLN A 19 20.214 12.067 -12.812 1.00 23.21 O ATOM 328 NE2 GLN A 19 21.682 13.690 -13.316 1.00 30.21 N ATOM 0 H GLN A 19 23.293 8.366 -9.854 1.00 11.30 H new ATOM 0 HA GLN A 19 24.076 10.121 -12.060 1.00 11.42 H new ATOM 0 HB2 GLN A 19 21.629 10.212 -12.116 1.00 72.14 H new ATOM 0 HB3 GLN A 19 21.562 10.475 -10.385 1.00 72.14 H new ATOM 0 HG2 GLN A 19 21.965 12.690 -10.577 1.00 63.23 H new ATOM 0 HG3 GLN A 19 23.239 12.457 -11.758 1.00 63.23 H new ATOM 0 HE21 GLN A 19 22.576 14.136 -13.110 1.00 30.21 H new ATOM 0 HE22 GLN A 19 21.095 14.048 -14.069 1.00 30.21 H new ATOM 337 N LEU A 20 23.654 10.947 -8.890 1.00 25.32 N ATOM 338 CA LEU A 20 24.293 11.604 -7.755 1.00 2.20 C ATOM 339 C LEU A 20 25.179 10.628 -6.988 1.00 30.22 C ATOM 340 O LEU A 20 25.946 11.025 -6.110 1.00 15.53 O ATOM 341 CB LEU A 20 23.235 12.194 -6.820 1.00 64.53 C ATOM 342 CG LEU A 20 23.412 13.667 -6.450 1.00 63.43 C ATOM 343 CD1 LEU A 20 24.684 13.864 -5.639 1.00 55.33 C ATOM 344 CD2 LEU A 20 23.436 14.532 -7.702 1.00 20.31 C ATOM 0 H LEU A 20 22.678 10.693 -8.736 1.00 25.32 H new ATOM 0 HA LEU A 20 24.920 12.409 -8.139 1.00 2.20 H new ATOM 0 HB2 LEU A 20 22.258 12.072 -7.287 1.00 64.53 H new ATOM 0 HB3 LEU A 20 23.224 11.608 -5.901 1.00 64.53 H new ATOM 0 HG LEU A 20 22.564 13.973 -5.838 1.00 63.43 H new ATOM 0 HD11 LEU A 20 24.794 14.918 -5.385 1.00 55.33 H new ATOM 0 HD12 LEU A 20 24.627 13.274 -4.724 1.00 55.33 H new ATOM 0 HD13 LEU A 20 25.544 13.541 -6.226 1.00 55.33 H new ATOM 0 HD21 LEU A 20 23.563 15.577 -7.420 1.00 20.31 H new ATOM 0 HD22 LEU A 20 24.265 14.225 -8.340 1.00 20.31 H new ATOM 0 HD23 LEU A 20 22.498 14.414 -8.244 1.00 20.31 H new ATOM 356 N THR A 21 25.070 9.347 -7.326 1.00 64.33 N ATOM 357 CA THR A 21 25.862 8.313 -6.671 1.00 13.34 C ATOM 358 C THR A 21 26.854 7.682 -7.641 1.00 12.13 C ATOM 359 O THR A 21 27.930 7.237 -7.241 1.00 71.31 O ATOM 360 CB THR A 21 24.965 7.209 -6.080 1.00 72.23 C ATOM 361 OG1 THR A 21 24.093 7.763 -5.089 1.00 3.43 O ATOM 362 CG2 THR A 21 25.805 6.102 -5.462 1.00 65.10 C ATOM 0 H THR A 21 24.441 9.001 -8.050 1.00 64.33 H new ATOM 0 HA THR A 21 26.409 8.798 -5.863 1.00 13.34 H new ATOM 0 HB THR A 21 24.371 6.784 -6.889 1.00 72.23 H new ATOM 0 HG1 THR A 21 23.173 7.765 -5.427 1.00 3.43 H new ATOM 0 HG21 THR A 21 25.150 5.334 -5.051 1.00 65.10 H new ATOM 0 HG22 THR A 21 26.446 5.662 -6.226 1.00 65.10 H new ATOM 0 HG23 THR A 21 26.423 6.516 -4.665 1.00 65.10 H new ATOM 370 N TYR A 22 26.486 7.647 -8.917 1.00 12.44 N ATOM 371 CA TYR A 22 27.343 7.069 -9.944 1.00 25.20 C ATOM 372 C TYR A 22 28.734 7.696 -9.910 1.00 31.24 C ATOM 373 O TYR A 22 29.741 7.005 -10.058 1.00 43.24 O ATOM 374 CB TYR A 22 26.719 7.261 -11.327 1.00 41.20 C ATOM 375 CG TYR A 22 27.324 6.375 -12.393 1.00 15.22 C ATOM 376 CD1 TYR A 22 28.646 6.534 -12.788 1.00 2.30 C ATOM 377 CD2 TYR A 22 26.572 5.380 -13.005 1.00 41.14 C ATOM 378 CE1 TYR A 22 29.203 5.728 -13.762 1.00 34.32 C ATOM 379 CE2 TYR A 22 27.121 4.568 -13.979 1.00 34.11 C ATOM 380 CZ TYR A 22 28.436 4.746 -14.354 1.00 21.31 C ATOM 381 OH TYR A 22 28.986 3.940 -15.324 1.00 73.33 O ATOM 0 H TYR A 22 25.599 8.012 -9.264 1.00 12.44 H new ATOM 0 HA TYR A 22 27.440 6.002 -9.741 1.00 25.20 H new ATOM 0 HB2 TYR A 22 25.649 7.061 -11.265 1.00 41.20 H new ATOM 0 HB3 TYR A 22 26.832 8.303 -11.626 1.00 41.20 H new ATOM 0 HD1 TYR A 22 29.249 7.301 -12.326 1.00 2.30 H new ATOM 0 HD2 TYR A 22 25.541 5.239 -12.715 1.00 41.14 H new ATOM 0 HE1 TYR A 22 30.232 5.866 -14.058 1.00 34.32 H new ATOM 0 HE2 TYR A 22 26.523 3.798 -14.444 1.00 34.11 H new ATOM 0 HH TYR A 22 28.313 3.300 -15.637 1.00 73.33 H new ATOM 391 N GLU A 23 28.779 9.010 -9.712 1.00 33.45 N ATOM 392 CA GLU A 23 30.045 9.731 -9.658 1.00 21.54 C ATOM 393 C GLU A 23 30.979 9.112 -8.621 1.00 43.44 C ATOM 394 O GLU A 23 30.594 8.203 -7.885 1.00 51.44 O ATOM 395 CB GLU A 23 29.804 11.205 -9.328 1.00 2.21 C ATOM 396 CG GLU A 23 30.286 12.157 -10.410 1.00 0.23 C ATOM 397 CD GLU A 23 30.285 13.604 -9.956 1.00 40.21 C ATOM 398 OE1 GLU A 23 30.749 13.873 -8.829 1.00 10.45 O ATOM 399 OE2 GLU A 23 29.820 14.467 -10.730 1.00 1.43 O ATOM 0 H GLU A 23 27.954 9.596 -9.586 1.00 33.45 H new ATOM 0 HA GLU A 23 30.518 9.658 -10.637 1.00 21.54 H new ATOM 0 HB2 GLU A 23 28.738 11.363 -9.166 1.00 2.21 H new ATOM 0 HB3 GLU A 23 30.308 11.446 -8.392 1.00 2.21 H new ATOM 0 HG2 GLU A 23 31.295 11.876 -10.713 1.00 0.23 H new ATOM 0 HG3 GLU A 23 29.649 12.055 -11.289 1.00 0.23 H new