USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 136 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 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0.00286 X(o=0.0029,f=0) USER MOD Single : A 21 THR OG1 : rot 110:sc= 1.05 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -1.4 X(o=-1.4,f=-1.5) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 211 N TYR A 12 3.919 10.464 -15.565 1.00 40.41 N ATOM 212 CA TYR A 12 3.847 9.939 -16.923 1.00 62.23 C ATOM 213 C TYR A 12 3.068 10.884 -17.833 1.00 32.24 C ATOM 214 O TYR A 12 3.270 10.902 -19.047 1.00 12.43 O ATOM 215 CB TYR A 12 3.192 8.557 -16.924 1.00 30.43 C ATOM 216 CG TYR A 12 3.148 7.908 -18.289 1.00 22.33 C ATOM 217 CD1 TYR A 12 4.317 7.640 -18.990 1.00 40.25 C ATOM 218 CD2 TYR A 12 1.938 7.561 -18.876 1.00 54.21 C ATOM 219 CE1 TYR A 12 4.282 7.048 -20.238 1.00 55.21 C ATOM 220 CE2 TYR A 12 1.893 6.967 -20.123 1.00 14.53 C ATOM 221 CZ TYR A 12 3.067 6.714 -20.800 1.00 21.51 C ATOM 222 OH TYR A 12 3.028 6.122 -22.042 1.00 15.31 O ATOM 0 HA TYR A 12 4.864 9.852 -17.305 1.00 62.23 H new ATOM 0 HB2 TYR A 12 3.736 7.906 -16.239 1.00 30.43 H new ATOM 0 HB3 TYR A 12 2.176 8.646 -16.540 1.00 30.43 H new ATOM 0 HD1 TYR A 12 5.270 7.899 -18.552 1.00 40.25 H new ATOM 0 HD2 TYR A 12 1.016 7.759 -18.349 1.00 54.21 H new ATOM 0 HE1 TYR A 12 5.200 6.848 -20.770 1.00 55.21 H new ATOM 0 HE2 TYR A 12 0.944 6.703 -20.565 1.00 14.53 H new ATOM 0 HH TYR A 12 2.097 5.950 -22.293 1.00 15.31 H new ATOM 232 N SER A 13 2.176 11.668 -17.235 1.00 42.12 N ATOM 233 CA SER A 13 1.363 12.614 -17.990 1.00 41.31 C ATOM 234 C SER A 13 1.634 14.046 -17.537 1.00 61.31 C ATOM 235 O SER A 13 0.778 14.921 -17.663 1.00 62.23 O ATOM 236 CB SER A 13 -0.122 12.288 -17.825 1.00 74.33 C ATOM 237 OG SER A 13 -0.333 10.888 -17.765 1.00 72.44 O ATOM 0 H SER A 13 1.998 11.667 -16.231 1.00 42.12 H new ATOM 0 HA SER A 13 1.632 12.527 -19.043 1.00 41.31 H new ATOM 0 HB2 SER A 13 -0.501 12.755 -16.916 1.00 74.33 H new ATOM 0 HB3 SER A 13 -0.685 12.708 -18.659 1.00 74.33 H new ATOM 0 HG SER A 13 -1.290 10.706 -17.658 1.00 72.44 H new ATOM 243 N ALA A 14 2.832 14.276 -17.009 1.00 34.33 N ATOM 244 CA ALA A 14 3.217 15.600 -16.538 1.00 44.34 C ATOM 245 C ALA A 14 4.496 16.074 -17.221 1.00 51.51 C ATOM 246 O ALA A 14 4.653 17.260 -17.512 1.00 3.53 O ATOM 247 CB ALA A 14 3.395 15.593 -15.027 1.00 63.23 C ATOM 0 H ALA A 14 3.552 13.562 -16.897 1.00 34.33 H new ATOM 0 HA ALA A 14 2.418 16.296 -16.795 1.00 44.34 H new ATOM 0 HB1 ALA A 14 3.683 16.589 -14.690 1.00 63.23 H new ATOM 0 HB2 ALA A 14 2.457 15.306 -14.551 1.00 63.23 H new ATOM 0 HB3 ALA A 14 4.173 14.879 -14.756 1.00 63.23 H new ATOM 253 N PHE A 15 5.407 15.141 -17.474 1.00 23.01 N ATOM 254 CA PHE A 15 6.673 15.464 -18.121 1.00 45.12 C ATOM 255 C PHE A 15 6.555 15.344 -19.638 1.00 23.03 C ATOM 256 O PHE A 15 7.248 16.038 -20.382 1.00 11.31 O ATOM 257 CB PHE A 15 7.782 14.542 -17.610 1.00 70.40 C ATOM 258 CG PHE A 15 8.848 15.259 -16.832 1.00 34.03 C ATOM 259 CD1 PHE A 15 8.728 15.428 -15.462 1.00 2.22 C ATOM 260 CD2 PHE A 15 9.969 15.765 -17.470 1.00 75.43 C ATOM 261 CE1 PHE A 15 9.707 16.088 -14.742 1.00 62.45 C ATOM 262 CE2 PHE A 15 10.951 16.424 -16.756 1.00 52.43 C ATOM 263 CZ PHE A 15 10.819 16.587 -15.391 1.00 5.20 C ATOM 0 H PHE A 15 5.292 14.155 -17.241 1.00 23.01 H new ATOM 0 HA PHE A 15 6.925 16.495 -17.874 1.00 45.12 H new ATOM 0 HB2 PHE A 15 7.340 13.771 -16.979 1.00 70.40 H new ATOM 0 HB3 PHE A 15 8.242 14.035 -18.459 1.00 70.40 H new ATOM 0 HD1 PHE A 15 7.860 15.040 -14.950 1.00 2.22 H new ATOM 0 HD2 PHE A 15 10.076 15.643 -18.538 1.00 75.43 H new ATOM 0 HE1 PHE A 15 9.602 16.213 -13.674 1.00 62.45 H new ATOM 0 HE2 PHE A 15 11.821 16.811 -17.265 1.00 52.43 H new ATOM 0 HZ PHE A 15 11.585 17.104 -14.832 1.00 5.20 H new ATOM 273 N ARG A 16 5.673 14.458 -20.088 1.00 64.41 N ATOM 274 CA ARG A 16 5.465 14.244 -21.515 1.00 41.42 C ATOM 275 C ARG A 16 4.250 15.023 -22.010 1.00 14.14 C ATOM 276 O ARG A 16 4.234 15.521 -23.134 1.00 50.05 O ATOM 277 CB ARG A 16 5.283 12.754 -21.809 1.00 3.13 C ATOM 278 CG ARG A 16 5.007 12.451 -23.272 1.00 70.13 C ATOM 279 CD ARG A 16 6.245 12.664 -24.129 1.00 2.52 C ATOM 280 NE ARG A 16 6.264 11.783 -25.293 1.00 51.23 N ATOM 281 CZ ARG A 16 7.323 11.628 -26.080 1.00 75.05 C ATOM 282 NH1 ARG A 16 8.443 12.291 -25.829 1.00 53.21 N ATOM 283 NH2 ARG A 16 7.262 10.807 -27.122 1.00 1.55 N ATOM 0 H ARG A 16 5.091 13.877 -19.485 1.00 64.41 H new ATOM 0 HA ARG A 16 6.347 14.606 -22.043 1.00 41.42 H new ATOM 0 HB2 ARG A 16 6.181 12.219 -21.499 1.00 3.13 H new ATOM 0 HB3 ARG A 16 4.460 12.371 -21.206 1.00 3.13 H new ATOM 0 HG2 ARG A 16 4.666 11.421 -23.373 1.00 70.13 H new ATOM 0 HG3 ARG A 16 4.200 13.090 -23.631 1.00 70.13 H new ATOM 0 HD2 ARG A 16 6.283 13.702 -24.460 1.00 2.52 H new ATOM 0 HD3 ARG A 16 7.137 12.489 -23.527 1.00 2.52 H new ATOM 0 HE ARG A 16 5.418 11.258 -25.514 1.00 51.23 H new ATOM 0 HH11 ARG A 16 8.494 12.922 -25.030 1.00 53.21 H new ATOM 0 HH12 ARG A 16 9.254 12.170 -26.435 1.00 53.21 H new ATOM 0 HH21 ARG A 16 6.402 10.295 -27.318 1.00 1.55 H new ATOM 0 HH22 ARG A 16 8.075 10.688 -27.726 1.00 1.55 H new ATOM 297 N GLY A 17 3.232 15.123 -21.160 1.00 54.50 N ATOM 298 CA GLY A 17 2.026 15.842 -21.529 1.00 32.14 C ATOM 299 C GLY A 17 2.299 17.291 -21.879 1.00 53.22 C ATOM 300 O GLY A 17 1.489 17.941 -22.541 1.00 32.40 O ATOM 0 H GLY A 17 3.221 14.719 -20.223 1.00 54.50 H new ATOM 0 HA2 GLY A 17 1.558 15.348 -22.380 1.00 32.14 H new ATOM 0 HA3 GLY A 17 1.314 15.798 -20.705 1.00 32.14 H new ATOM 304 N VAL A 18 3.442 17.801 -21.433 1.00 44.13 N ATOM 305 CA VAL A 18 3.820 19.183 -21.703 1.00 50.31 C ATOM 306 C VAL A 18 4.748 19.274 -22.909 1.00 61.11 C ATOM 307 O VAL A 18 4.445 19.956 -23.888 1.00 33.14 O ATOM 308 CB VAL A 18 4.514 19.823 -20.486 1.00 54.50 C ATOM 309 CG1 VAL A 18 4.723 21.313 -20.713 1.00 63.21 C ATOM 310 CG2 VAL A 18 3.704 19.577 -19.222 1.00 4.33 C ATOM 0 H VAL A 18 4.123 17.278 -20.883 1.00 44.13 H new ATOM 0 HA VAL A 18 2.899 19.727 -21.915 1.00 50.31 H new ATOM 0 HB VAL A 18 5.492 19.358 -20.361 1.00 54.50 H new ATOM 0 HG11 VAL A 18 5.214 21.748 -19.843 1.00 63.21 H new ATOM 0 HG12 VAL A 18 5.346 21.463 -21.595 1.00 63.21 H new ATOM 0 HG13 VAL A 18 3.758 21.797 -20.864 1.00 63.21 H new ATOM 0 HG21 VAL A 18 4.208 20.036 -18.372 1.00 4.33 H new ATOM 0 HG22 VAL A 18 2.712 20.014 -19.335 1.00 4.33 H new ATOM 0 HG23 VAL A 18 3.610 18.504 -19.053 1.00 4.33 H new ATOM 320 N GLN A 19 5.880 18.581 -22.831 1.00 52.33 N ATOM 321 CA GLN A 19 6.853 18.584 -23.917 1.00 52.24 C ATOM 322 C GLN A 19 6.397 17.681 -25.059 1.00 1.31 C ATOM 323 O GLN A 19 7.055 16.691 -25.382 1.00 50.41 O ATOM 324 CB GLN A 19 8.221 18.129 -23.406 1.00 74.21 C ATOM 325 CG GLN A 19 8.725 18.933 -22.219 1.00 1.21 C ATOM 326 CD GLN A 19 10.221 18.796 -22.014 1.00 50.24 C ATOM 327 OE1 GLN A 19 10.681 17.925 -21.276 1.00 30.03 O ATOM 328 NE2 GLN A 19 10.990 19.658 -22.670 1.00 13.24 N ATOM 0 H GLN A 19 6.145 18.011 -22.028 1.00 52.33 H new ATOM 0 HA GLN A 19 6.935 19.603 -24.295 1.00 52.24 H new ATOM 0 HB2 GLN A 19 8.163 17.078 -23.124 1.00 74.21 H new ATOM 0 HB3 GLN A 19 8.945 18.202 -24.217 1.00 74.21 H new ATOM 0 HG2 GLN A 19 8.477 19.984 -22.366 1.00 1.21 H new ATOM 0 HG3 GLN A 19 8.207 18.606 -21.317 1.00 1.21 H new ATOM 0 HE21 GLN A 19 10.566 20.364 -23.272 1.00 13.24 H new ATOM 0 HE22 GLN A 19 12.004 19.614 -22.572 1.00 13.24 H new ATOM 337 N LEU A 20 5.268 18.028 -25.666 1.00 14.30 N ATOM 338 CA LEU A 20 4.723 17.249 -26.772 1.00 71.23 C ATOM 339 C LEU A 20 3.450 17.890 -27.315 1.00 34.40 C ATOM 340 O LEU A 20 3.278 18.028 -28.527 1.00 3.13 O ATOM 341 CB LEU A 20 4.434 15.817 -26.319 1.00 74.32 C ATOM 342 CG LEU A 20 3.613 14.960 -27.284 1.00 15.41 C ATOM 343 CD1 LEU A 20 4.357 13.679 -27.626 1.00 34.23 C ATOM 344 CD2 LEU A 20 2.248 14.645 -26.688 1.00 24.51 C ATOM 0 H LEU A 20 4.712 18.844 -25.411 1.00 14.30 H new ATOM 0 HA LEU A 20 5.465 17.228 -27.570 1.00 71.23 H new ATOM 0 HB2 LEU A 20 5.385 15.316 -26.138 1.00 74.32 H new ATOM 0 HB3 LEU A 20 3.909 15.858 -25.365 1.00 74.32 H new ATOM 0 HG LEU A 20 3.464 15.525 -28.204 1.00 15.41 H new ATOM 0 HD11 LEU A 20 3.757 13.082 -28.313 1.00 34.23 H new ATOM 0 HD12 LEU A 20 5.309 13.926 -28.095 1.00 34.23 H new ATOM 0 HD13 LEU A 20 4.538 13.109 -26.715 1.00 34.23 H new ATOM 0 HD21 LEU A 20 1.677 14.035 -27.388 1.00 24.51 H new ATOM 0 HD22 LEU A 20 2.376 14.100 -25.753 1.00 24.51 H new ATOM 0 HD23 LEU A 20 1.712 15.574 -26.496 1.00 24.51 H new ATOM 356 N THR A 21 2.558 18.281 -26.410 1.00 1.42 N ATOM 357 CA THR A 21 1.301 18.909 -26.797 1.00 31.30 C ATOM 358 C THR A 21 1.537 20.291 -27.395 1.00 3.04 C ATOM 359 O THR A 21 0.729 20.784 -28.182 1.00 11.35 O ATOM 360 CB THR A 21 0.344 19.038 -25.597 1.00 23.35 C ATOM 361 OG1 THR A 21 0.140 17.755 -24.993 1.00 4.43 O ATOM 362 CG2 THR A 21 -0.993 19.618 -26.030 1.00 53.04 C ATOM 0 H THR A 21 2.683 18.174 -25.403 1.00 1.42 H new ATOM 0 HA THR A 21 0.845 18.264 -27.548 1.00 31.30 H new ATOM 0 HB THR A 21 0.797 19.714 -24.871 1.00 23.35 H new ATOM 0 HG1 THR A 21 0.585 17.730 -24.120 1.00 4.43 H new ATOM 0 HG21 THR A 21 -1.652 19.699 -25.165 1.00 53.04 H new ATOM 0 HG22 THR A 21 -0.838 20.607 -26.462 1.00 53.04 H new ATOM 0 HG23 THR A 21 -1.449 18.964 -26.773 1.00 53.04 H new ATOM 370 N TYR A 22 2.650 20.911 -27.017 1.00 14.20 N ATOM 371 CA TYR A 22 2.991 22.238 -27.515 1.00 4.32 C ATOM 372 C TYR A 22 4.322 22.214 -28.262 1.00 14.24 C ATOM 373 O TYR A 22 4.689 23.182 -28.927 1.00 61.42 O ATOM 374 CB TYR A 22 3.061 23.237 -26.359 1.00 11.44 C ATOM 375 CG TYR A 22 2.920 24.678 -26.794 1.00 43.43 C ATOM 376 CD1 TYR A 22 1.742 25.139 -27.369 1.00 4.51 C ATOM 377 CD2 TYR A 22 3.965 25.579 -26.630 1.00 45.32 C ATOM 378 CE1 TYR A 22 1.610 26.455 -27.769 1.00 70.01 C ATOM 379 CE2 TYR A 22 3.841 26.897 -27.026 1.00 44.01 C ATOM 380 CZ TYR A 22 2.662 27.330 -27.595 1.00 61.14 C ATOM 381 OH TYR A 22 2.534 28.641 -27.991 1.00 54.54 O ATOM 0 H TYR A 22 3.331 20.516 -26.368 1.00 14.20 H new ATOM 0 HA TYR A 22 2.210 22.549 -28.209 1.00 4.32 H new ATOM 0 HB2 TYR A 22 2.275 23.005 -25.641 1.00 11.44 H new ATOM 0 HB3 TYR A 22 4.012 23.114 -25.841 1.00 11.44 H new ATOM 0 HD1 TYR A 22 0.916 24.457 -27.506 1.00 4.51 H new ATOM 0 HD2 TYR A 22 4.890 25.243 -26.185 1.00 45.32 H new ATOM 0 HE1 TYR A 22 0.688 26.797 -28.216 1.00 70.01 H new ATOM 0 HE2 TYR A 22 4.663 27.584 -26.891 1.00 44.01 H new ATOM 0 HH TYR A 22 3.365 29.124 -27.797 1.00 54.54 H new ATOM 391 N GLU A 23 5.038 21.100 -28.145 1.00 52.24 N ATOM 392 CA GLU A 23 6.327 20.949 -28.809 1.00 44.42 C ATOM 393 C GLU A 23 6.210 20.036 -30.026 1.00 34.33 C ATOM 394 O GLU A 23 7.107 19.241 -30.309 1.00 11.23 O ATOM 395 CB GLU A 23 7.365 20.388 -27.835 1.00 0.23 C ATOM 396 CG GLU A 23 7.675 21.318 -26.674 1.00 21.03 C ATOM 397 CD GLU A 23 8.667 20.719 -25.695 1.00 51.04 C ATOM 398 OE1 GLU A 23 9.295 19.696 -26.040 1.00 44.32 O ATOM 399 OE2 GLU A 23 8.814 21.272 -24.586 1.00 5.22 O ATOM 0 H GLU A 23 4.748 20.290 -27.597 1.00 52.24 H new ATOM 0 HA GLU A 23 6.650 21.934 -29.146 1.00 44.42 H new ATOM 0 HB2 GLU A 23 7.005 19.437 -27.442 1.00 0.23 H new ATOM 0 HB3 GLU A 23 8.286 20.180 -28.379 1.00 0.23 H new ATOM 0 HG2 GLU A 23 8.073 22.256 -27.061 1.00 21.03 H new ATOM 0 HG3 GLU A 23 6.751 21.557 -26.148 1.00 21.03 H new ATOM 406 N HIS A 24 5.096 20.154 -30.742 1.00 11.12 N ATOM 407 CA HIS A 24 4.860 19.339 -31.928 1.00 54.32 C ATOM 408 C HIS A 24 4.660 20.218 -33.160 1.00 21.33 C ATOM 409 O HIS A 24 4.593 19.722 -34.285 1.00 44.32 O ATOM 410 CB HIS A 24 3.637 18.444 -31.723 1.00 24.13 C ATOM 411 CG HIS A 24 2.352 19.203 -31.600 1.00 4.30 C ATOM 412 ND1 HIS A 24 1.280 19.010 -32.445 1.00 43.14 N ATOM 413 CD2 HIS A 24 1.970 20.160 -30.722 1.00 51.34 C ATOM 414 CE1 HIS A 24 0.295 19.817 -32.094 1.00 73.43 C ATOM 415 NE2 HIS A 24 0.687 20.525 -31.051 1.00 45.00 N ATOM 0 H HIS A 24 4.343 20.806 -30.521 1.00 11.12 H new ATOM 0 HA HIS A 24 5.737 18.712 -32.088 1.00 54.32 H new ATOM 0 HB2 HIS A 24 3.561 17.750 -32.560 1.00 24.13 H new ATOM 0 HB3 HIS A 24 3.783 17.844 -30.824 1.00 24.13 H new ATOM 0 HD2 HIS A 24 2.563 20.562 -29.914 1.00 51.34 H new ATOM 0 HE1 HIS A 24 -0.668 19.886 -32.578 1.00 73.43 H new ATOM 0 HE2 HIS A 24 0.128 21.229 -30.568 1.00 45.00 H new ATOM 423 N THR A 25 4.565 21.525 -32.939 1.00 15.31 N ATOM 424 CA THR A 25 4.371 22.472 -34.030 1.00 14.34 C ATOM 425 C THR A 25 4.974 23.831 -33.692 1.00 21.21 C ATOM 426 O THR A 25 4.422 24.871 -34.047 1.00 54.43 O ATOM 427 CB THR A 25 2.876 22.654 -34.357 1.00 5.02 C ATOM 428 OG1 THR A 25 2.167 23.078 -33.187 1.00 72.45 O ATOM 429 CG2 THR A 25 2.275 21.358 -34.879 1.00 64.04 C ATOM 0 H THR A 25 4.619 21.952 -32.014 1.00 15.31 H new ATOM 0 HA THR A 25 4.879 22.058 -34.901 1.00 14.34 H new ATOM 0 HB THR A 25 2.786 23.415 -35.132 1.00 5.02 H new ATOM 0 HG1 THR A 25 1.218 23.193 -33.403 1.00 72.45 H new ATOM 0 HG21 THR A 25 1.219 21.511 -35.103 1.00 64.04 H new ATOM 0 HG22 THR A 25 2.798 21.054 -35.786 1.00 64.04 H new ATOM 0 HG23 THR A 25 2.376 20.579 -34.123 1.00 64.04 H new ATOM 437 N MET A 26 6.111 23.814 -33.004 1.00 62.42 N ATOM 438 CA MET A 26 6.791 25.046 -32.620 1.00 75.44 C ATOM 439 C MET A 26 8.250 25.022 -33.064 1.00 11.54 C ATOM 440 O MET A 26 8.806 26.049 -33.458 1.00 30.54 O ATOM 441 CB MET A 26 6.708 25.248 -31.106 1.00 43.22 C ATOM 442 CG MET A 26 7.542 24.254 -30.314 1.00 40.20 C ATOM 443 SD MET A 26 7.450 24.533 -28.535 1.00 20.20 S ATOM 444 CE MET A 26 8.773 25.719 -28.309 1.00 70.11 C ATOM 0 H MET A 26 6.581 22.961 -32.701 1.00 62.42 H new ATOM 0 HA MET A 26 6.293 25.878 -33.117 1.00 75.44 H new ATOM 0 HB2 MET A 26 7.036 26.259 -30.864 1.00 43.22 H new ATOM 0 HB3 MET A 26 5.667 25.167 -30.793 1.00 43.22 H new ATOM 0 HG2 MET A 26 7.203 23.242 -30.537 1.00 40.20 H new ATOM 0 HG3 MET A 26 8.582 24.320 -30.635 1.00 40.20 H new ATOM 0 HE1 MET A 26 8.842 25.991 -27.256 1.00 70.11 H new ATOM 0 HE2 MET A 26 9.716 25.278 -28.633 1.00 70.11 H new ATOM 0 HE3 MET A 26 8.567 26.611 -28.901 1.00 70.11 H new ATOM 454 N LEU A 27 8.865 23.847 -32.996 1.00 42.15 N ATOM 455 CA LEU A 27 10.261 23.691 -33.391 1.00 20.42 C ATOM 456 C LEU A 27 10.390 22.728 -34.567 1.00 31.10 C ATOM 457 O LEU A 27 11.435 22.659 -35.213 1.00 2.42 O ATOM 458 CB LEU A 27 11.092 23.185 -32.210 1.00 15.01 C ATOM 459 CG LEU A 27 10.639 21.864 -31.587 1.00 75.15 C ATOM 460 CD1 LEU A 27 11.443 20.704 -32.153 1.00 23.24 C ATOM 461 CD2 LEU A 27 10.767 21.916 -30.072 1.00 42.41 C ATOM 0 H LEU A 27 8.420 22.989 -32.671 1.00 42.15 H new ATOM 0 HA LEU A 27 10.636 24.666 -33.701 1.00 20.42 H new ATOM 0 HB2 LEU A 27 12.125 23.073 -32.540 1.00 15.01 H new ATOM 0 HB3 LEU A 27 11.087 23.950 -31.434 1.00 15.01 H new ATOM 0 HG LEU A 27 9.590 21.708 -31.837 1.00 75.15 H new ATOM 0 HD11 LEU A 27 11.107 19.772 -31.698 1.00 23.24 H new ATOM 0 HD12 LEU A 27 11.299 20.654 -33.232 1.00 23.24 H new ATOM 0 HD13 LEU A 27 12.500 20.853 -31.935 1.00 23.24 H new ATOM 0 HD21 LEU A 27 10.440 20.967 -29.646 1.00 42.41 H new ATOM 0 HD22 LEU A 27 11.807 22.096 -29.801 1.00 42.41 H new ATOM 0 HD23 LEU A 27 10.146 22.722 -29.682 1.00 42.41 H new ATOM 473 N GLN A 28 9.320 21.988 -34.840 1.00 12.34 N ATOM 474 CA GLN A 28 9.314 21.031 -35.939 1.00 74.24 C ATOM 475 C GLN A 28 8.761 21.666 -37.211 1.00 44.22 C ATOM 476 O GLN A 28 8.351 20.969 -38.139 1.00 20.40 O ATOM 477 CB GLN A 28 8.484 19.801 -35.568 1.00 32.32 C ATOM 478 CG GLN A 28 9.324 18.589 -35.198 1.00 50.02 C ATOM 479 CD GLN A 28 9.324 17.527 -36.280 1.00 22.01 C ATOM 480 OE1 GLN A 28 9.832 17.745 -37.380 1.00 53.44 O ATOM 481 NE2 GLN A 28 8.754 16.368 -35.972 1.00 52.02 N ATOM 0 H GLN A 28 8.447 22.033 -34.315 1.00 12.34 H new ATOM 0 HA GLN A 28 10.343 20.724 -36.125 1.00 74.24 H new ATOM 0 HB2 GLN A 28 7.833 20.051 -34.730 1.00 32.32 H new ATOM 0 HB3 GLN A 28 7.838 19.542 -36.407 1.00 32.32 H new ATOM 0 HG2 GLN A 28 10.349 18.907 -35.006 1.00 50.02 H new ATOM 0 HG3 GLN A 28 8.945 18.158 -34.271 1.00 50.02 H new ATOM 0 HE21 GLN A 28 8.345 16.230 -35.048 1.00 52.02 H new ATOM 0 HE22 GLN A 28 8.725 15.615 -36.660 1.00 52.02 H new