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= -0.0254 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.684 X(o=-0.68,f=-0.74!) USER MOD Single : A 21 THR OG1 : rot 116:sc= 1.21 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N VAL A 8 6.851 4.072 -12.127 1.00 64.41 N ATOM 134 CA VAL A 8 7.763 5.179 -12.390 1.00 14.02 C ATOM 135 C VAL A 8 8.956 5.146 -11.441 1.00 74.02 C ATOM 136 O VAL A 8 9.901 5.922 -11.589 1.00 35.40 O ATOM 137 CB VAL A 8 7.049 6.537 -12.253 1.00 44.30 C ATOM 138 CG1 VAL A 8 7.926 7.658 -12.792 1.00 20.44 C ATOM 139 CG2 VAL A 8 5.707 6.508 -12.969 1.00 4.32 C ATOM 0 HA VAL A 8 8.115 5.063 -13.415 1.00 14.02 H new ATOM 0 HB VAL A 8 6.867 6.727 -11.195 1.00 44.30 H new ATOM 0 HG11 VAL A 8 7.405 8.610 -12.687 1.00 20.44 H new ATOM 0 HG12 VAL A 8 8.860 7.691 -12.231 1.00 20.44 H new ATOM 0 HG13 VAL A 8 8.142 7.477 -13.845 1.00 20.44 H new ATOM 0 HG21 VAL A 8 5.216 7.475 -12.862 1.00 4.32 H new ATOM 0 HG22 VAL A 8 5.863 6.296 -14.027 1.00 4.32 H new ATOM 0 HG23 VAL A 8 5.078 5.732 -12.532 1.00 4.32 H new ATOM 149 N ILE A 9 8.905 4.243 -10.468 1.00 4.13 N ATOM 150 CA ILE A 9 9.983 4.108 -9.496 1.00 21.04 C ATOM 151 C ILE A 9 11.336 3.981 -10.188 1.00 74.13 C ATOM 152 O ILE A 9 12.361 4.401 -9.652 1.00 31.43 O ATOM 153 CB ILE A 9 9.769 2.885 -8.584 1.00 51.20 C ATOM 154 CG1 ILE A 9 10.939 2.737 -7.610 1.00 25.41 C ATOM 155 CG2 ILE A 9 9.604 1.624 -9.419 1.00 45.22 C ATOM 156 CD1 ILE A 9 10.509 2.469 -6.185 1.00 2.04 C ATOM 0 H ILE A 9 8.130 3.594 -10.332 1.00 4.13 H new ATOM 0 HA ILE A 9 9.973 5.012 -8.887 1.00 21.04 H new ATOM 0 HB ILE A 9 8.857 3.036 -8.006 1.00 51.20 H new ATOM 0 HG12 ILE A 9 11.581 1.923 -7.947 1.00 25.41 H new ATOM 0 HG13 ILE A 9 11.539 3.647 -7.635 1.00 25.41 H new ATOM 0 HG21 ILE A 9 9.454 0.769 -8.760 1.00 45.22 H new ATOM 0 HG22 ILE A 9 8.741 1.733 -10.075 1.00 45.22 H new ATOM 0 HG23 ILE A 9 10.499 1.466 -10.020 1.00 45.22 H new ATOM 0 HD11 ILE A 9 11.390 2.375 -5.550 1.00 2.04 H new ATOM 0 HD12 ILE A 9 9.892 3.294 -5.830 1.00 2.04 H new ATOM 0 HD13 ILE A 9 9.934 1.544 -6.146 1.00 2.04 H new ATOM 168 N TRP A 10 11.330 3.401 -11.383 1.00 53.21 N ATOM 169 CA TRP A 10 12.557 3.220 -12.151 1.00 14.52 C ATOM 170 C TRP A 10 13.266 4.553 -12.366 1.00 14.14 C ATOM 171 O TRP A 10 14.477 4.661 -12.173 1.00 65.04 O ATOM 172 CB TRP A 10 12.247 2.570 -13.500 1.00 41.11 C ATOM 173 CG TRP A 10 12.434 1.083 -13.499 1.00 73.05 C ATOM 174 CD1 TRP A 10 11.463 0.135 -13.652 1.00 15.00 C ATOM 175 CD2 TRP A 10 13.667 0.374 -13.337 1.00 0.23 C ATOM 176 NE1 TRP A 10 12.018 -1.121 -13.594 1.00 11.53 N ATOM 177 CE2 TRP A 10 13.369 -1.001 -13.402 1.00 31.02 C ATOM 178 CE3 TRP A 10 14.994 0.767 -13.144 1.00 42.14 C ATOM 179 CZ2 TRP A 10 14.350 -1.982 -13.280 1.00 53.40 C ATOM 180 CZ3 TRP A 10 15.966 -0.207 -13.023 1.00 65.33 C ATOM 181 CH2 TRP A 10 15.641 -1.568 -13.092 1.00 73.43 C ATOM 0 H TRP A 10 10.490 3.048 -11.841 1.00 53.21 H new ATOM 0 HA TRP A 10 13.218 2.565 -11.584 1.00 14.52 H new ATOM 0 HB2 TRP A 10 11.218 2.800 -13.778 1.00 41.11 H new ATOM 0 HB3 TRP A 10 12.889 3.009 -14.263 1.00 41.11 H new ATOM 0 HD1 TRP A 10 10.413 0.342 -13.797 1.00 15.00 H new ATOM 0 HE1 TRP A 10 11.507 -2.000 -13.680 1.00 11.53 H new ATOM 0 HE3 TRP A 10 15.255 1.814 -13.090 1.00 42.14 H new ATOM 0 HZ2 TRP A 10 14.101 -3.032 -13.332 1.00 53.40 H new ATOM 0 HZ3 TRP A 10 16.995 0.086 -12.873 1.00 65.33 H new ATOM 0 HH2 TRP A 10 16.424 -2.305 -12.995 1.00 73.43 H new ATOM 192 N LEU A 11 12.504 5.566 -12.764 1.00 61.25 N ATOM 193 CA LEU A 11 13.060 6.893 -13.005 1.00 62.11 C ATOM 194 C LEU A 11 13.324 7.620 -11.690 1.00 75.51 C ATOM 195 O LEU A 11 14.244 8.431 -11.591 1.00 63.10 O ATOM 196 CB LEU A 11 12.108 7.716 -13.874 1.00 44.44 C ATOM 197 CG LEU A 11 12.283 7.569 -15.386 1.00 70.03 C ATOM 198 CD1 LEU A 11 13.590 8.202 -15.837 1.00 23.01 C ATOM 199 CD2 LEU A 11 12.232 6.102 -15.789 1.00 11.35 C ATOM 0 H LEU A 11 11.500 5.494 -12.927 1.00 61.25 H new ATOM 0 HA LEU A 11 14.008 6.773 -13.529 1.00 62.11 H new ATOM 0 HB2 LEU A 11 11.085 7.441 -13.618 1.00 44.44 H new ATOM 0 HB3 LEU A 11 12.229 8.768 -13.615 1.00 44.44 H new ATOM 0 HG LEU A 11 11.462 8.090 -15.879 1.00 70.03 H new ATOM 0 HD11 LEU A 11 13.697 8.087 -16.916 1.00 23.01 H new ATOM 0 HD12 LEU A 11 13.587 9.262 -15.583 1.00 23.01 H new ATOM 0 HD13 LEU A 11 14.424 7.711 -15.336 1.00 23.01 H new ATOM 0 HD21 LEU A 11 12.358 6.017 -16.868 1.00 11.35 H new ATOM 0 HD22 LEU A 11 13.032 5.558 -15.286 1.00 11.35 H new ATOM 0 HD23 LEU A 11 11.269 5.679 -15.502 1.00 11.35 H new ATOM 211 N TYR A 12 12.511 7.321 -10.683 1.00 12.54 N ATOM 212 CA TYR A 12 12.656 7.946 -9.373 1.00 54.42 C ATOM 213 C TYR A 12 13.794 7.305 -8.586 1.00 64.03 C ATOM 214 O TYR A 12 14.166 7.779 -7.513 1.00 24.01 O ATOM 215 CB TYR A 12 11.350 7.835 -8.585 1.00 12.15 C ATOM 216 CG TYR A 12 10.183 8.536 -9.243 1.00 1.11 C ATOM 217 CD1 TYR A 12 10.367 9.714 -9.956 1.00 3.21 C ATOM 218 CD2 TYR A 12 8.896 8.019 -9.153 1.00 3.43 C ATOM 219 CE1 TYR A 12 9.304 10.358 -10.558 1.00 50.33 C ATOM 220 CE2 TYR A 12 7.827 8.656 -9.753 1.00 62.02 C ATOM 221 CZ TYR A 12 8.036 9.825 -10.454 1.00 41.23 C ATOM 222 OH TYR A 12 6.975 10.463 -11.054 1.00 55.12 O ATOM 0 H TYR A 12 11.745 6.650 -10.748 1.00 12.54 H new ATOM 0 HA TYR A 12 12.893 8.999 -9.525 1.00 54.42 H new ATOM 0 HB2 TYR A 12 11.103 6.781 -8.454 1.00 12.15 H new ATOM 0 HB3 TYR A 12 11.500 8.253 -7.590 1.00 12.15 H new ATOM 0 HD1 TYR A 12 11.359 10.133 -10.041 1.00 3.21 H new ATOM 0 HD2 TYR A 12 8.729 7.104 -8.605 1.00 3.43 H new ATOM 0 HE1 TYR A 12 9.465 11.274 -11.107 1.00 50.33 H new ATOM 0 HE2 TYR A 12 6.833 8.241 -9.673 1.00 62.02 H new ATOM 0 HH TYR A 12 6.152 9.957 -10.887 1.00 55.12 H new ATOM 232 N SER A 13 14.344 6.223 -9.129 1.00 43.52 N ATOM 233 CA SER A 13 15.439 5.514 -8.478 1.00 31.42 C ATOM 234 C SER A 13 16.588 5.276 -9.452 1.00 64.24 C ATOM 235 O SER A 13 17.387 4.356 -9.275 1.00 53.22 O ATOM 236 CB SER A 13 14.946 4.178 -7.917 1.00 5.22 C ATOM 237 OG SER A 13 15.388 3.991 -6.583 1.00 43.24 O ATOM 0 H SER A 13 14.049 5.819 -10.018 1.00 43.52 H new ATOM 0 HA SER A 13 15.804 6.133 -7.658 1.00 31.42 H new ATOM 0 HB2 SER A 13 13.857 4.145 -7.951 1.00 5.22 H new ATOM 0 HB3 SER A 13 15.309 3.362 -8.542 1.00 5.22 H new ATOM 0 HG SER A 13 15.059 3.131 -6.247 1.00 43.24 H new ATOM 243 N ALA A 14 16.665 6.112 -10.482 1.00 42.33 N ATOM 244 CA ALA A 14 17.717 5.996 -11.485 1.00 21.55 C ATOM 245 C ALA A 14 18.582 7.251 -11.522 1.00 31.04 C ATOM 246 O ALA A 14 19.770 7.190 -11.840 1.00 33.42 O ATOM 247 CB ALA A 14 17.113 5.728 -12.855 1.00 70.20 C ATOM 0 H ALA A 14 16.011 6.878 -10.644 1.00 42.33 H new ATOM 0 HA ALA A 14 18.355 5.156 -11.211 1.00 21.55 H new ATOM 0 HB1 ALA A 14 17.910 5.644 -13.594 1.00 70.20 H new ATOM 0 HB2 ALA A 14 16.545 4.798 -12.827 1.00 70.20 H new ATOM 0 HB3 ALA A 14 16.451 6.550 -13.128 1.00 70.20 H new ATOM 253 N PHE A 15 17.979 8.389 -11.195 1.00 13.10 N ATOM 254 CA PHE A 15 18.694 9.660 -11.193 1.00 12.03 C ATOM 255 C PHE A 15 19.405 9.881 -9.861 1.00 42.41 C ATOM 256 O PHE A 15 19.992 10.938 -9.627 1.00 24.20 O ATOM 257 CB PHE A 15 17.727 10.814 -11.465 1.00 53.11 C ATOM 258 CG PHE A 15 17.647 11.200 -12.914 1.00 43.24 C ATOM 259 CD1 PHE A 15 17.282 10.270 -13.874 1.00 34.01 C ATOM 260 CD2 PHE A 15 17.939 12.493 -13.317 1.00 40.44 C ATOM 261 CE1 PHE A 15 17.207 10.622 -15.208 1.00 41.14 C ATOM 262 CE2 PHE A 15 17.866 12.851 -14.650 1.00 51.43 C ATOM 263 CZ PHE A 15 17.501 11.914 -15.597 1.00 52.41 C ATOM 0 H PHE A 15 16.997 8.457 -10.928 1.00 13.10 H new ATOM 0 HA PHE A 15 19.443 9.629 -11.984 1.00 12.03 H new ATOM 0 HB2 PHE A 15 16.733 10.534 -11.116 1.00 53.11 H new ATOM 0 HB3 PHE A 15 18.037 11.682 -10.883 1.00 53.11 H new ATOM 0 HD1 PHE A 15 17.053 9.257 -13.576 1.00 34.01 H new ATOM 0 HD2 PHE A 15 18.227 13.229 -12.581 1.00 40.44 H new ATOM 0 HE1 PHE A 15 16.919 9.888 -15.946 1.00 41.14 H new ATOM 0 HE2 PHE A 15 18.094 13.863 -14.951 1.00 51.43 H new ATOM 0 HZ PHE A 15 17.446 12.191 -16.639 1.00 52.41 H new ATOM 273 N ARG A 16 19.347 8.878 -8.992 1.00 63.51 N ATOM 274 CA ARG A 16 19.984 8.962 -7.683 1.00 50.33 C ATOM 275 C ARG A 16 21.181 8.019 -7.599 1.00 12.42 C ATOM 276 O ARG A 16 22.216 8.363 -7.030 1.00 11.12 O ATOM 277 CB ARG A 16 18.978 8.627 -6.581 1.00 21.14 C ATOM 278 CG ARG A 16 18.320 7.267 -6.749 1.00 43.22 C ATOM 279 CD ARG A 16 17.259 7.026 -5.687 1.00 3.02 C ATOM 280 NE ARG A 16 16.267 8.097 -5.651 1.00 72.25 N ATOM 281 CZ ARG A 16 15.288 8.162 -4.756 1.00 1.53 C ATOM 282 NH1 ARG A 16 15.172 7.224 -3.826 1.00 52.31 N ATOM 283 NH2 ARG A 16 14.424 9.168 -4.788 1.00 55.55 N ATOM 0 H ARG A 16 18.865 7.997 -9.170 1.00 63.51 H new ATOM 0 HA ARG A 16 20.338 9.983 -7.544 1.00 50.33 H new ATOM 0 HB2 ARG A 16 19.485 8.659 -5.616 1.00 21.14 H new ATOM 0 HB3 ARG A 16 18.205 9.395 -6.561 1.00 21.14 H new ATOM 0 HG2 ARG A 16 17.868 7.200 -7.738 1.00 43.22 H new ATOM 0 HG3 ARG A 16 19.078 6.486 -6.692 1.00 43.22 H new ATOM 0 HD2 ARG A 16 16.760 6.077 -5.882 1.00 3.02 H new ATOM 0 HD3 ARG A 16 17.736 6.941 -4.711 1.00 3.02 H new ATOM 0 HE ARG A 16 16.329 8.836 -6.352 1.00 72.25 H new ATOM 0 HH11 ARG A 16 15.836 6.450 -3.797 1.00 52.31 H new ATOM 0 HH12 ARG A 16 14.419 7.276 -3.140 1.00 52.31 H new ATOM 0 HH21 ARG A 16 14.511 9.893 -5.501 1.00 55.55 H new ATOM 0 HH22 ARG A 16 13.672 9.217 -4.100 1.00 55.55 H new ATOM 297 N GLY A 17 21.030 6.828 -8.169 1.00 64.32 N ATOM 298 CA GLY A 17 22.106 5.854 -8.147 1.00 32.53 C ATOM 299 C GLY A 17 22.867 5.800 -9.457 1.00 32.45 C ATOM 300 O GLY A 17 23.625 4.862 -9.705 1.00 35.43 O ATOM 0 H GLY A 17 20.182 6.520 -8.645 1.00 64.32 H new ATOM 0 HA2 GLY A 17 22.796 6.098 -7.339 1.00 32.53 H new ATOM 0 HA3 GLY A 17 21.695 4.868 -7.928 1.00 32.53 H new ATOM 304 N VAL A 18 22.664 6.808 -10.299 1.00 24.12 N ATOM 305 CA VAL A 18 23.337 6.871 -11.591 1.00 12.51 C ATOM 306 C VAL A 18 23.585 8.316 -12.011 1.00 31.11 C ATOM 307 O VAL A 18 23.635 8.626 -13.201 1.00 14.23 O ATOM 308 CB VAL A 18 22.517 6.164 -12.686 1.00 32.42 C ATOM 309 CG1 VAL A 18 23.385 5.874 -13.900 1.00 64.24 C ATOM 310 CG2 VAL A 18 21.899 4.883 -12.144 1.00 52.43 C ATOM 0 H VAL A 18 22.039 7.592 -10.110 1.00 24.12 H new ATOM 0 HA VAL A 18 24.293 6.359 -11.476 1.00 12.51 H new ATOM 0 HB VAL A 18 21.710 6.827 -12.997 1.00 32.42 H new ATOM 0 HG11 VAL A 18 22.788 5.374 -14.663 1.00 64.24 H new ATOM 0 HG12 VAL A 18 23.776 6.810 -14.300 1.00 64.24 H new ATOM 0 HG13 VAL A 18 24.215 5.230 -13.609 1.00 64.24 H new ATOM 0 HG21 VAL A 18 21.323 4.396 -12.931 1.00 52.43 H new ATOM 0 HG22 VAL A 18 22.689 4.213 -11.805 1.00 52.43 H new ATOM 0 HG23 VAL A 18 21.242 5.122 -11.308 1.00 52.43 H new ATOM 320 N GLN A 19 23.740 9.194 -11.026 1.00 2.43 N ATOM 321 CA GLN A 19 23.983 10.607 -11.294 1.00 21.13 C ATOM 322 C GLN A 19 24.843 11.229 -10.198 1.00 73.12 C ATOM 323 O GLN A 19 26.037 11.464 -10.389 1.00 73.05 O ATOM 324 CB GLN A 19 22.657 11.361 -11.408 1.00 44.33 C ATOM 325 CG GLN A 19 22.825 12.857 -11.624 1.00 60.32 C ATOM 326 CD GLN A 19 21.678 13.466 -12.407 1.00 23.52 C ATOM 327 OE1 GLN A 19 20.510 13.177 -12.144 1.00 42.24 O ATOM 328 NE2 GLN A 19 22.006 14.314 -13.375 1.00 20.44 N ATOM 0 H GLN A 19 23.702 8.953 -10.036 1.00 2.43 H new ATOM 0 HA GLN A 19 24.520 10.685 -12.239 1.00 21.13 H new ATOM 0 HB2 GLN A 19 22.082 10.945 -12.235 1.00 44.33 H new ATOM 0 HB3 GLN A 19 22.076 11.196 -10.501 1.00 44.33 H new ATOM 0 HG2 GLN A 19 22.904 13.353 -10.657 1.00 60.32 H new ATOM 0 HG3 GLN A 19 23.760 13.041 -12.154 1.00 60.32 H new ATOM 0 HE21 GLN A 19 22.987 14.524 -13.558 1.00 20.44 H new ATOM 0 HE22 GLN A 19 21.277 14.755 -13.935 1.00 20.44 H new ATOM 337 N LEU A 20 24.229 11.494 -9.050 1.00 72.24 N ATOM 338 CA LEU A 20 24.938 12.089 -7.923 1.00 51.31 C ATOM 339 C LEU A 20 25.643 11.019 -7.096 1.00 73.22 C ATOM 340 O LEU A 20 26.448 11.327 -6.217 1.00 45.34 O ATOM 341 CB LEU A 20 23.965 12.874 -7.040 1.00 64.34 C ATOM 342 CG LEU A 20 23.545 14.248 -7.562 1.00 0.32 C ATOM 343 CD1 LEU A 20 22.031 14.335 -7.677 1.00 1.43 C ATOM 344 CD2 LEU A 20 24.077 15.348 -6.655 1.00 1.31 C ATOM 0 H LEU A 20 23.242 11.306 -8.875 1.00 72.24 H new ATOM 0 HA LEU A 20 25.691 12.770 -8.319 1.00 51.31 H new ATOM 0 HB2 LEU A 20 23.068 12.272 -6.898 1.00 64.34 H new ATOM 0 HB3 LEU A 20 24.420 13.004 -6.058 1.00 64.34 H new ATOM 0 HG LEU A 20 23.973 14.385 -8.555 1.00 0.32 H new ATOM 0 HD11 LEU A 20 21.750 15.320 -8.050 1.00 1.43 H new ATOM 0 HD12 LEU A 20 21.674 13.570 -8.367 1.00 1.43 H new ATOM 0 HD13 LEU A 20 21.582 14.177 -6.696 1.00 1.43 H new ATOM 0 HD21 LEU A 20 23.769 16.319 -7.042 1.00 1.31 H new ATOM 0 HD22 LEU A 20 23.679 15.215 -5.649 1.00 1.31 H new ATOM 0 HD23 LEU A 20 25.165 15.299 -6.624 1.00 1.31 H new ATOM 356 N THR A 21 25.336 9.758 -7.385 1.00 32.23 N ATOM 357 CA THR A 21 25.940 8.641 -6.669 1.00 41.22 C ATOM 358 C THR A 21 26.862 7.839 -7.580 1.00 73.53 C ATOM 359 O THR A 21 27.824 7.224 -7.120 1.00 43.00 O ATOM 360 CB THR A 21 24.868 7.702 -6.086 1.00 30.52 C ATOM 361 OG1 THR A 21 24.032 8.420 -5.171 1.00 63.33 O ATOM 362 CG2 THR A 21 25.512 6.522 -5.373 1.00 1.11 C ATOM 0 H THR A 21 24.673 9.485 -8.110 1.00 32.23 H new ATOM 0 HA THR A 21 26.522 9.067 -5.852 1.00 41.22 H new ATOM 0 HB THR A 21 24.263 7.323 -6.909 1.00 30.52 H new ATOM 0 HG1 THR A 21 23.114 8.440 -5.514 1.00 63.33 H new ATOM 0 HG21 THR A 21 24.735 5.873 -4.969 1.00 1.11 H new ATOM 0 HG22 THR A 21 26.124 5.960 -6.079 1.00 1.11 H new ATOM 0 HG23 THR A 21 26.139 6.887 -4.559 1.00 1.11 H new ATOM 370 N TYR A 22 26.562 7.848 -8.874 1.00 53.42 N ATOM 371 CA TYR A 22 27.363 7.119 -9.850 1.00 50.31 C ATOM 372 C TYR A 22 28.826 7.547 -9.782 1.00 71.23 C ATOM 373 O TYR A 22 29.727 6.710 -9.747 1.00 31.55 O ATOM 374 CB TYR A 22 26.818 7.348 -11.261 1.00 63.31 C ATOM 375 CG TYR A 22 26.916 6.130 -12.152 1.00 51.13 C ATOM 376 CD1 TYR A 22 26.409 4.903 -11.743 1.00 32.02 C ATOM 377 CD2 TYR A 22 27.516 6.206 -13.403 1.00 51.40 C ATOM 378 CE1 TYR A 22 26.496 3.788 -12.553 1.00 63.42 C ATOM 379 CE2 TYR A 22 27.607 5.097 -14.221 1.00 35.33 C ATOM 380 CZ TYR A 22 27.095 3.890 -13.791 1.00 65.43 C ATOM 381 OH TYR A 22 27.185 2.781 -14.602 1.00 41.53 O ATOM 0 H TYR A 22 25.770 8.352 -9.271 1.00 53.42 H new ATOM 0 HA TYR A 22 27.302 6.057 -9.612 1.00 50.31 H new ATOM 0 HB2 TYR A 22 25.774 7.655 -11.193 1.00 63.31 H new ATOM 0 HB3 TYR A 22 27.363 8.171 -11.723 1.00 63.31 H new ATOM 0 HD1 TYR A 22 25.939 4.820 -10.774 1.00 32.02 H new ATOM 0 HD2 TYR A 22 27.918 7.149 -13.742 1.00 51.40 H new ATOM 0 HE1 TYR A 22 26.097 2.842 -12.219 1.00 63.42 H new ATOM 0 HE2 TYR A 22 28.076 5.174 -15.191 1.00 35.33 H new ATOM 0 HH TYR A 22 27.633 3.023 -15.439 1.00 41.53 H new ATOM 391 N GLU A 23 29.053 8.857 -9.764 1.00 72.43 N ATOM 392 CA GLU A 23 30.406 9.396 -9.701 1.00 20.01 C ATOM 393 C GLU A 23 31.192 8.761 -8.557 1.00 53.02 C ATOM 394 O GLU A 23 30.835 8.907 -7.388 1.00 1.54 O ATOM 395 CB GLU A 23 30.366 10.915 -9.525 1.00 15.44 C ATOM 396 CG GLU A 23 30.908 11.681 -10.719 1.00 41.44 C ATOM 397 CD GLU A 23 31.644 12.945 -10.317 1.00 72.21 C ATOM 398 OE1 GLU A 23 31.506 13.366 -9.150 1.00 11.31 O ATOM 399 OE2 GLU A 23 32.358 13.512 -11.171 1.00 21.25 O ATOM 0 H GLU A 23 28.318 9.564 -9.792 1.00 72.43 H new ATOM 0 HA GLU A 23 30.908 9.159 -10.639 1.00 20.01 H new ATOM 0 HB2 GLU A 23 29.337 11.224 -9.343 1.00 15.44 H new ATOM 0 HB3 GLU A 23 30.941 11.185 -8.639 1.00 15.44 H new ATOM 0 HG2 GLU A 23 31.582 11.037 -11.284 1.00 41.44 H new ATOM 0 HG3 GLU A 23 30.084 11.941 -11.384 1.00 41.44 H new