USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=6 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 -53:sc= 0.31 USER MOD Single : A 19 GLN : amide:sc= -2.4 K(o=-2.4,f=-3.4) USER MOD Single : A 21 THR OG1 : rot -96:sc= 1.32 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -1.1 K(o=-1.1,f=0.081) USER MOD Single : A 25 THR OG1 : rot 144:sc= 0.283 USER MOD Single : A 26 MET CE :methyl 174:sc= 0 (180deg=-0.0103) USER MOD Single : A 28 GLN : amide:sc= -0.254 X(o=-0.25,f=-0.39) USER MOD ----------------------------------------------------------------- ATOM 211 N TYR A 12 3.207 11.056 -15.880 1.00 21.03 N ATOM 212 CA TYR A 12 3.289 10.445 -17.201 1.00 74.10 C ATOM 213 C TYR A 12 2.360 11.150 -18.185 1.00 60.43 C ATOM 214 O TYR A 12 2.578 11.114 -19.396 1.00 45.32 O ATOM 215 CB TYR A 12 2.933 8.959 -17.122 1.00 2.33 C ATOM 216 CG TYR A 12 4.137 8.055 -16.983 1.00 1.24 C ATOM 217 CD1 TYR A 12 5.077 8.267 -15.981 1.00 71.40 C ATOM 218 CD2 TYR A 12 4.336 6.991 -17.853 1.00 34.42 C ATOM 219 CE1 TYR A 12 6.179 7.444 -15.850 1.00 71.34 C ATOM 220 CE2 TYR A 12 5.434 6.162 -17.729 1.00 32.22 C ATOM 221 CZ TYR A 12 6.353 6.392 -16.726 1.00 54.53 C ATOM 222 OH TYR A 12 7.449 5.570 -16.600 1.00 74.02 O ATOM 0 HA TYR A 12 4.314 10.548 -17.558 1.00 74.10 H new ATOM 0 HB2 TYR A 12 2.268 8.798 -16.273 1.00 2.33 H new ATOM 0 HB3 TYR A 12 2.380 8.678 -18.018 1.00 2.33 H new ATOM 0 HD1 TYR A 12 4.944 9.089 -15.293 1.00 71.40 H new ATOM 0 HD2 TYR A 12 3.620 6.808 -18.640 1.00 34.42 H new ATOM 0 HE1 TYR A 12 6.900 7.623 -15.066 1.00 71.34 H new ATOM 0 HE2 TYR A 12 5.572 5.338 -18.414 1.00 32.22 H new ATOM 0 HH TYR A 12 7.421 4.879 -17.294 1.00 74.02 H new ATOM 232 N SER A 13 1.323 11.790 -17.655 1.00 51.14 N ATOM 233 CA SER A 13 0.358 12.501 -18.486 1.00 0.21 C ATOM 234 C SER A 13 0.344 13.989 -18.150 1.00 3.34 C ATOM 235 O SER A 13 -0.660 14.673 -18.349 1.00 64.40 O ATOM 236 CB SER A 13 -1.041 11.911 -18.298 1.00 50.31 C ATOM 237 OG SER A 13 -1.922 12.355 -19.316 1.00 32.35 O ATOM 0 H SER A 13 1.129 11.831 -16.654 1.00 51.14 H new ATOM 0 HA SER A 13 0.657 12.384 -19.528 1.00 0.21 H new ATOM 0 HB2 SER A 13 -0.985 10.823 -18.310 1.00 50.31 H new ATOM 0 HB3 SER A 13 -1.433 12.199 -17.322 1.00 50.31 H new ATOM 0 HG SER A 13 -1.903 13.334 -19.361 1.00 32.35 H new ATOM 243 N ALA A 14 1.466 14.484 -17.638 1.00 5.21 N ATOM 244 CA ALA A 14 1.585 15.891 -17.275 1.00 64.03 C ATOM 245 C ALA A 14 2.769 16.542 -17.983 1.00 53.22 C ATOM 246 O ALA A 14 2.706 17.708 -18.375 1.00 75.44 O ATOM 247 CB ALA A 14 1.724 16.037 -15.767 1.00 44.42 C ATOM 0 H ALA A 14 2.306 13.931 -17.465 1.00 5.21 H new ATOM 0 HA ALA A 14 0.677 16.402 -17.596 1.00 64.03 H new ATOM 0 HB1 ALA A 14 1.812 17.093 -15.510 1.00 44.42 H new ATOM 0 HB2 ALA A 14 0.845 15.617 -15.278 1.00 44.42 H new ATOM 0 HB3 ALA A 14 2.615 15.506 -15.431 1.00 44.42 H new ATOM 253 N PHE A 15 3.848 15.783 -18.143 1.00 75.11 N ATOM 254 CA PHE A 15 5.046 16.287 -18.803 1.00 4.25 C ATOM 255 C PHE A 15 4.996 16.017 -20.303 1.00 62.34 C ATOM 256 O PHE A 15 5.490 16.810 -21.105 1.00 13.22 O ATOM 257 CB PHE A 15 6.296 15.643 -18.198 1.00 72.03 C ATOM 258 CG PHE A 15 7.141 16.600 -17.408 1.00 43.30 C ATOM 259 CD1 PHE A 15 7.648 17.748 -17.998 1.00 35.53 C ATOM 260 CD2 PHE A 15 7.430 16.353 -16.076 1.00 14.55 C ATOM 261 CE1 PHE A 15 8.426 18.630 -17.273 1.00 25.41 C ATOM 262 CE2 PHE A 15 8.208 17.232 -15.345 1.00 53.25 C ATOM 263 CZ PHE A 15 8.706 18.372 -15.945 1.00 11.31 C ATOM 0 H PHE A 15 3.917 14.816 -17.824 1.00 75.11 H new ATOM 0 HA PHE A 15 5.089 17.365 -18.648 1.00 4.25 H new ATOM 0 HB2 PHE A 15 5.994 14.819 -17.552 1.00 72.03 H new ATOM 0 HB3 PHE A 15 6.898 15.215 -18.999 1.00 72.03 H new ATOM 0 HD1 PHE A 15 7.432 17.955 -19.036 1.00 35.53 H new ATOM 0 HD2 PHE A 15 7.043 15.463 -15.602 1.00 14.55 H new ATOM 0 HE1 PHE A 15 8.815 19.521 -17.744 1.00 25.41 H new ATOM 0 HE2 PHE A 15 8.426 17.028 -14.307 1.00 53.25 H new ATOM 0 HZ PHE A 15 9.313 19.061 -15.377 1.00 11.31 H new ATOM 273 N ARG A 16 4.397 14.890 -20.676 1.00 11.42 N ATOM 274 CA ARG A 16 4.283 14.513 -22.080 1.00 4.45 C ATOM 275 C ARG A 16 3.175 15.305 -22.767 1.00 73.11 C ATOM 276 O ARG A 16 3.240 15.571 -23.966 1.00 60.15 O ATOM 277 CB ARG A 16 4.008 13.014 -22.206 1.00 60.13 C ATOM 278 CG ARG A 16 3.663 12.575 -23.620 1.00 53.50 C ATOM 279 CD ARG A 16 4.825 12.805 -24.574 1.00 33.31 C ATOM 280 NE ARG A 16 5.092 11.632 -25.403 1.00 12.41 N ATOM 281 CZ ARG A 16 5.701 10.540 -24.956 1.00 72.31 C ATOM 282 NH1 ARG A 16 6.103 10.470 -23.695 1.00 22.23 N ATOM 283 NH2 ARG A 16 5.908 9.514 -25.772 1.00 31.34 N ATOM 0 H ARG A 16 3.983 14.222 -20.025 1.00 11.42 H new ATOM 0 HA ARG A 16 5.228 14.744 -22.571 1.00 4.45 H new ATOM 0 HB2 ARG A 16 4.885 12.463 -21.867 1.00 60.13 H new ATOM 0 HB3 ARG A 16 3.187 12.747 -21.541 1.00 60.13 H new ATOM 0 HG2 ARG A 16 3.395 11.518 -23.619 1.00 53.50 H new ATOM 0 HG3 ARG A 16 2.789 13.125 -23.970 1.00 53.50 H new ATOM 0 HD2 ARG A 16 4.605 13.659 -25.214 1.00 33.31 H new ATOM 0 HD3 ARG A 16 5.719 13.057 -24.003 1.00 33.31 H new ATOM 0 HE ARG A 16 4.794 11.653 -26.378 1.00 12.41 H new ATOM 0 HH11 ARG A 16 5.945 11.256 -23.065 1.00 22.23 H new ATOM 0 HH12 ARG A 16 6.571 9.630 -23.355 1.00 22.23 H new ATOM 0 HH21 ARG A 16 5.599 9.564 -26.743 1.00 31.34 H new ATOM 0 HH22 ARG A 16 6.376 8.675 -25.428 1.00 31.34 H new ATOM 297 N GLY A 17 2.156 15.678 -21.998 1.00 3.11 N ATOM 298 CA GLY A 17 1.048 16.434 -22.550 1.00 52.52 C ATOM 299 C GLY A 17 1.480 17.780 -23.098 1.00 11.20 C ATOM 300 O GLY A 17 0.764 18.396 -23.888 1.00 63.11 O ATOM 0 H GLY A 17 2.079 15.470 -21.002 1.00 3.11 H new ATOM 0 HA2 GLY A 17 0.578 15.855 -23.345 1.00 52.52 H new ATOM 0 HA3 GLY A 17 0.294 16.585 -21.777 1.00 52.52 H new ATOM 304 N VAL A 18 2.654 18.240 -22.677 1.00 30.44 N ATOM 305 CA VAL A 18 3.180 19.522 -23.130 1.00 25.54 C ATOM 306 C VAL A 18 4.081 19.346 -24.347 1.00 42.41 C ATOM 307 O VAL A 18 4.197 20.246 -25.179 1.00 63.53 O ATOM 308 CB VAL A 18 3.974 20.228 -22.015 1.00 25.23 C ATOM 309 CG1 VAL A 18 4.394 21.621 -22.458 1.00 12.10 C ATOM 310 CG2 VAL A 18 3.154 20.291 -20.735 1.00 62.21 C ATOM 0 H VAL A 18 3.259 17.744 -22.023 1.00 30.44 H new ATOM 0 HA VAL A 18 2.323 20.138 -23.402 1.00 25.54 H new ATOM 0 HB VAL A 18 4.876 19.650 -21.813 1.00 25.23 H new ATOM 0 HG11 VAL A 18 4.954 22.104 -21.657 1.00 12.10 H new ATOM 0 HG12 VAL A 18 5.022 21.547 -23.346 1.00 12.10 H new ATOM 0 HG13 VAL A 18 3.508 22.212 -22.689 1.00 12.10 H new ATOM 0 HG21 VAL A 18 3.730 20.793 -19.958 1.00 62.21 H new ATOM 0 HG22 VAL A 18 2.234 20.845 -20.919 1.00 62.21 H new ATOM 0 HG23 VAL A 18 2.910 19.280 -20.409 1.00 62.21 H new ATOM 320 N GLN A 19 4.716 18.183 -24.444 1.00 61.21 N ATOM 321 CA GLN A 19 5.607 17.890 -25.561 1.00 1.04 C ATOM 322 C GLN A 19 4.871 17.131 -26.660 1.00 23.44 C ATOM 323 O GLN A 19 5.437 16.245 -27.303 1.00 11.24 O ATOM 324 CB GLN A 19 6.811 17.077 -25.080 1.00 53.15 C ATOM 325 CG GLN A 19 6.458 15.661 -24.654 1.00 54.24 C ATOM 326 CD GLN A 19 7.181 14.608 -25.471 1.00 53.51 C ATOM 327 OE1 GLN A 19 6.643 14.087 -26.449 1.00 3.24 O ATOM 328 NE2 GLN A 19 8.407 14.290 -25.074 1.00 21.12 N ATOM 0 H GLN A 19 4.630 17.428 -23.763 1.00 61.21 H new ATOM 0 HA GLN A 19 5.958 18.837 -25.972 1.00 1.04 H new ATOM 0 HB2 GLN A 19 7.552 17.033 -25.878 1.00 53.15 H new ATOM 0 HB3 GLN A 19 7.277 17.594 -24.241 1.00 53.15 H new ATOM 0 HG2 GLN A 19 6.705 15.531 -23.600 1.00 54.24 H new ATOM 0 HG3 GLN A 19 5.382 15.514 -24.750 1.00 54.24 H new ATOM 0 HE21 GLN A 19 8.813 14.747 -24.258 1.00 21.12 H new ATOM 0 HE22 GLN A 19 8.943 13.588 -25.585 1.00 21.12 H new ATOM 337 N LEU A 20 3.608 17.482 -26.870 1.00 74.30 N ATOM 338 CA LEU A 20 2.793 16.833 -27.892 1.00 22.22 C ATOM 339 C LEU A 20 1.669 17.752 -28.357 1.00 15.42 C ATOM 340 O LEU A 20 1.368 17.831 -29.548 1.00 72.45 O ATOM 341 CB LEU A 20 2.209 15.526 -27.352 1.00 51.14 C ATOM 342 CG LEU A 20 1.214 14.809 -28.265 1.00 72.41 C ATOM 343 CD1 LEU A 20 1.936 14.156 -29.434 1.00 11.41 C ATOM 344 CD2 LEU A 20 0.421 13.773 -27.481 1.00 3.24 C ATOM 0 H LEU A 20 3.125 18.212 -26.347 1.00 74.30 H new ATOM 0 HA LEU A 20 3.433 16.612 -28.746 1.00 22.22 H new ATOM 0 HB2 LEU A 20 3.032 14.844 -27.138 1.00 51.14 H new ATOM 0 HB3 LEU A 20 1.715 15.736 -26.403 1.00 51.14 H new ATOM 0 HG LEU A 20 0.517 15.548 -28.661 1.00 72.41 H new ATOM 0 HD11 LEU A 20 1.212 13.651 -30.073 1.00 11.41 H new ATOM 0 HD12 LEU A 20 2.458 14.919 -30.011 1.00 11.41 H new ATOM 0 HD13 LEU A 20 2.656 13.430 -29.057 1.00 11.41 H new ATOM 0 HD21 LEU A 20 -0.282 13.273 -28.147 1.00 3.24 H new ATOM 0 HD22 LEU A 20 1.104 13.038 -27.056 1.00 3.24 H new ATOM 0 HD23 LEU A 20 -0.127 14.266 -26.678 1.00 3.24 H new ATOM 356 N THR A 21 1.051 18.450 -27.408 1.00 74.43 N ATOM 357 CA THR A 21 -0.040 19.365 -27.720 1.00 61.32 C ATOM 358 C THR A 21 0.470 20.594 -28.464 1.00 74.22 C ATOM 359 O THR A 21 -0.278 21.243 -29.195 1.00 55.25 O ATOM 360 CB THR A 21 -0.775 19.819 -26.445 1.00 24.43 C ATOM 361 OG1 THR A 21 0.161 20.365 -25.509 1.00 0.23 O ATOM 362 CG2 THR A 21 -1.518 18.656 -25.806 1.00 33.53 C ATOM 0 H THR A 21 1.288 18.399 -26.417 1.00 74.43 H new ATOM 0 HA THR A 21 -0.737 18.821 -28.357 1.00 61.32 H new ATOM 0 HB THR A 21 -1.500 20.584 -26.723 1.00 24.43 H new ATOM 0 HG1 THR A 21 0.426 19.672 -24.869 1.00 0.23 H new ATOM 0 HG21 THR A 21 -2.029 19.001 -24.907 1.00 33.53 H new ATOM 0 HG22 THR A 21 -2.250 18.260 -26.511 1.00 33.53 H new ATOM 0 HG23 THR A 21 -0.808 17.872 -25.541 1.00 33.53 H new ATOM 370 N TYR A 22 1.746 20.908 -28.274 1.00 21.33 N ATOM 371 CA TYR A 22 2.355 22.061 -28.926 1.00 22.21 C ATOM 372 C TYR A 22 3.621 21.657 -29.675 1.00 44.12 C ATOM 373 O TYR A 22 4.248 22.479 -30.343 1.00 24.31 O ATOM 374 CB TYR A 22 2.682 23.142 -27.895 1.00 2.50 C ATOM 375 CG TYR A 22 2.823 24.525 -28.491 1.00 74.24 C ATOM 376 CD1 TYR A 22 1.872 25.022 -29.374 1.00 14.34 C ATOM 377 CD2 TYR A 22 3.906 25.334 -28.172 1.00 22.23 C ATOM 378 CE1 TYR A 22 1.996 26.284 -29.921 1.00 44.33 C ATOM 379 CE2 TYR A 22 4.038 26.598 -28.714 1.00 24.35 C ATOM 380 CZ TYR A 22 3.081 27.068 -29.588 1.00 43.21 C ATOM 381 OH TYR A 22 3.208 28.326 -30.131 1.00 4.45 O ATOM 0 H TYR A 22 2.379 20.380 -27.673 1.00 21.33 H new ATOM 0 HA TYR A 22 1.640 22.459 -29.646 1.00 22.21 H new ATOM 0 HB2 TYR A 22 1.897 23.160 -27.138 1.00 2.50 H new ATOM 0 HB3 TYR A 22 3.609 22.878 -27.386 1.00 2.50 H new ATOM 0 HD1 TYR A 22 1.021 24.411 -29.637 1.00 14.34 H new ATOM 0 HD2 TYR A 22 4.658 24.969 -27.488 1.00 22.23 H new ATOM 0 HE1 TYR A 22 1.248 26.655 -30.606 1.00 44.33 H new ATOM 0 HE2 TYR A 22 4.886 27.214 -28.454 1.00 24.35 H new ATOM 0 HH TYR A 22 4.026 28.747 -29.793 1.00 4.45 H new ATOM 391 N GLU A 23 3.990 20.385 -29.559 1.00 11.22 N ATOM 392 CA GLU A 23 5.181 19.872 -30.225 1.00 21.32 C ATOM 393 C GLU A 23 5.180 20.244 -31.705 1.00 2.13 C ATOM 394 O GLU A 23 6.236 20.375 -32.324 1.00 65.22 O ATOM 395 CB GLU A 23 5.264 18.352 -30.070 1.00 71.32 C ATOM 396 CG GLU A 23 4.337 17.593 -31.006 1.00 5.41 C ATOM 397 CD GLU A 23 4.508 16.090 -30.904 1.00 45.12 C ATOM 398 OE1 GLU A 23 5.291 15.638 -30.042 1.00 51.34 O ATOM 399 OE2 GLU A 23 3.859 15.366 -31.687 1.00 71.51 O ATOM 0 H GLU A 23 3.481 19.692 -29.010 1.00 11.22 H new ATOM 0 HA GLU A 23 6.053 20.326 -29.755 1.00 21.32 H new ATOM 0 HB2 GLU A 23 6.290 18.032 -30.251 1.00 71.32 H new ATOM 0 HB3 GLU A 23 5.024 18.087 -29.040 1.00 71.32 H new ATOM 0 HG2 GLU A 23 3.303 17.854 -30.778 1.00 5.41 H new ATOM 0 HG3 GLU A 23 4.526 17.908 -32.032 1.00 5.41 H new ATOM 406 N HIS A 24 3.987 20.413 -32.266 1.00 30.03 N ATOM 407 CA HIS A 24 3.847 20.770 -33.673 1.00 4.31 C ATOM 408 C HIS A 24 4.652 22.026 -33.997 1.00 34.30 C ATOM 409 O HIS A 24 5.110 22.209 -35.125 1.00 61.22 O ATOM 410 CB HIS A 24 2.375 20.989 -34.022 1.00 0.53 C ATOM 411 CG HIS A 24 1.476 19.891 -33.544 1.00 64.52 C ATOM 412 ND1 HIS A 24 1.033 18.872 -34.362 1.00 12.44 N ATOM 413 CD2 HIS A 24 0.940 19.653 -32.325 1.00 35.24 C ATOM 414 CE1 HIS A 24 0.261 18.057 -33.666 1.00 14.01 C ATOM 415 NE2 HIS A 24 0.188 18.508 -32.427 1.00 21.14 N ATOM 0 H HIS A 24 3.103 20.308 -31.768 1.00 30.03 H new ATOM 0 HA HIS A 24 4.235 19.946 -34.272 1.00 4.31 H new ATOM 0 HB2 HIS A 24 2.044 21.933 -33.589 1.00 0.53 H new ATOM 0 HB3 HIS A 24 2.277 21.083 -35.103 1.00 0.53 H new ATOM 0 HD2 HIS A 24 1.078 20.252 -31.437 1.00 35.24 H new ATOM 0 HE1 HIS A 24 -0.228 17.172 -34.046 1.00 14.01 H new ATOM 0 HE2 HIS A 24 -0.341 18.076 -31.669 1.00 21.14 H new ATOM 423 N THR A 25 4.819 22.889 -33.000 1.00 53.52 N ATOM 424 CA THR A 25 5.565 24.128 -33.179 1.00 43.25 C ATOM 425 C THR A 25 6.654 24.272 -32.122 1.00 52.10 C ATOM 426 O THR A 25 6.904 25.368 -31.621 1.00 21.33 O ATOM 427 CB THR A 25 4.638 25.357 -33.116 1.00 64.12 C ATOM 428 OG1 THR A 25 3.985 25.413 -31.843 1.00 61.32 O ATOM 429 CG2 THR A 25 3.598 25.307 -34.224 1.00 55.14 C ATOM 0 H THR A 25 4.447 22.752 -32.060 1.00 53.52 H new ATOM 0 HA THR A 25 6.025 24.080 -34.166 1.00 43.25 H new ATOM 0 HB THR A 25 5.246 26.251 -33.251 1.00 64.12 H new ATOM 0 HG1 THR A 25 3.885 26.348 -31.568 1.00 61.32 H new ATOM 0 HG21 THR A 25 2.955 26.185 -34.159 1.00 55.14 H new ATOM 0 HG22 THR A 25 4.098 25.294 -35.192 1.00 55.14 H new ATOM 0 HG23 THR A 25 2.994 24.406 -34.116 1.00 55.14 H new ATOM 437 N MET A 26 7.299 23.159 -31.788 1.00 35.01 N ATOM 438 CA MET A 26 8.362 23.163 -30.791 1.00 24.45 C ATOM 439 C MET A 26 9.653 22.593 -31.370 1.00 61.24 C ATOM 440 O MET A 26 10.657 23.297 -31.488 1.00 53.25 O ATOM 441 CB MET A 26 7.941 22.355 -29.562 1.00 24.44 C ATOM 442 CG MET A 26 6.687 22.884 -28.887 1.00 14.43 C ATOM 443 SD MET A 26 6.991 23.454 -27.203 1.00 61.12 S ATOM 444 CE MET A 26 7.549 25.128 -27.508 1.00 2.30 C ATOM 0 H MET A 26 7.104 22.244 -32.193 1.00 35.01 H new ATOM 0 HA MET A 26 8.543 24.196 -30.494 1.00 24.45 H new ATOM 0 HB2 MET A 26 7.775 21.319 -29.858 1.00 24.44 H new ATOM 0 HB3 MET A 26 8.759 22.353 -28.841 1.00 24.44 H new ATOM 0 HG2 MET A 26 6.281 23.706 -29.477 1.00 14.43 H new ATOM 0 HG3 MET A 26 5.930 22.100 -28.870 1.00 14.43 H new ATOM 0 HE1 MET A 26 7.675 25.648 -26.558 1.00 2.30 H new ATOM 0 HE2 MET A 26 8.501 25.103 -28.038 1.00 2.30 H new ATOM 0 HE3 MET A 26 6.811 25.653 -28.114 1.00 2.30 H new ATOM 454 N LEU A 27 9.621 21.315 -31.730 1.00 71.53 N ATOM 455 CA LEU A 27 10.789 20.650 -32.298 1.00 31.20 C ATOM 456 C LEU A 27 10.545 20.271 -33.755 1.00 41.03 C ATOM 457 O LEU A 27 11.398 19.658 -34.397 1.00 55.35 O ATOM 458 CB LEU A 27 11.134 19.401 -31.485 1.00 65.24 C ATOM 459 CG LEU A 27 12.356 19.511 -30.573 1.00 24.42 C ATOM 460 CD1 LEU A 27 12.005 20.261 -29.298 1.00 13.22 C ATOM 461 CD2 LEU A 27 12.904 18.129 -30.247 1.00 23.14 C ATOM 0 H LEU A 27 8.799 20.718 -31.639 1.00 71.53 H new ATOM 0 HA LEU A 27 11.628 21.345 -32.259 1.00 31.20 H new ATOM 0 HB2 LEU A 27 10.271 19.140 -30.873 1.00 65.24 H new ATOM 0 HB3 LEU A 27 11.295 18.574 -32.177 1.00 65.24 H new ATOM 0 HG LEU A 27 13.129 20.072 -31.099 1.00 24.42 H new ATOM 0 HD11 LEU A 27 12.887 20.329 -28.661 1.00 13.22 H new ATOM 0 HD12 LEU A 27 11.660 21.264 -29.549 1.00 13.22 H new ATOM 0 HD13 LEU A 27 11.216 19.728 -28.768 1.00 13.22 H new ATOM 0 HD21 LEU A 27 13.774 18.226 -29.597 1.00 23.14 H new ATOM 0 HD22 LEU A 27 12.136 17.543 -29.741 1.00 23.14 H new ATOM 0 HD23 LEU A 27 13.195 17.626 -31.169 1.00 23.14 H new ATOM 473 N GLN A 28 9.377 20.642 -34.270 1.00 64.24 N ATOM 474 CA GLN A 28 9.023 20.342 -35.653 1.00 31.14 C ATOM 475 C GLN A 28 9.374 21.508 -36.570 1.00 51.51 C ATOM 476 O GLN A 28 8.839 21.628 -37.673 1.00 24.13 O ATOM 477 CB GLN A 28 7.531 20.023 -35.761 1.00 13.40 C ATOM 478 CG GLN A 28 7.213 18.543 -35.629 1.00 25.40 C ATOM 479 CD GLN A 28 7.812 17.715 -36.749 1.00 42.34 C ATOM 480 OE1 GLN A 28 8.871 17.108 -36.590 1.00 65.14 O ATOM 481 NE2 GLN A 28 7.135 17.687 -37.892 1.00 5.14 N ATOM 0 H GLN A 28 8.661 21.150 -33.751 1.00 64.24 H new ATOM 0 HA GLN A 28 9.597 19.471 -35.968 1.00 31.14 H new ATOM 0 HB2 GLN A 28 6.994 20.572 -34.987 1.00 13.40 H new ATOM 0 HB3 GLN A 28 7.160 20.381 -36.721 1.00 13.40 H new ATOM 0 HG2 GLN A 28 7.588 18.179 -34.673 1.00 25.40 H new ATOM 0 HG3 GLN A 28 6.132 18.407 -35.620 1.00 25.40 H new ATOM 0 HE21 GLN A 28 6.261 18.205 -37.980 1.00 5.14 H new ATOM 0 HE22 GLN A 28 7.489 17.147 -38.682 1.00 5.14 H new