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 Set 1.1: A 24 HIS : no HD1:sc= -1.52 X(o=-0.42,f=-0.38) USER MOD Set 1.2: A 25 THR OG1 : rot 54:sc= 1.1 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 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0686 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 143:sc= -0.282 (180deg=-0.776) USER MOD Single : A 28 GLN : amide:sc= -0.0137 X(o=-0.014,f=0) USER MOD ----------------------------------------------------------------- ATOM 211 N TYR A 12 1.887 9.931 -16.811 1.00 23.42 N ATOM 212 CA TYR A 12 1.170 9.427 -17.976 1.00 32.42 C ATOM 213 C TYR A 12 0.339 10.530 -18.623 1.00 53.11 C ATOM 214 O TYR A 12 0.058 10.490 -19.821 1.00 61.20 O ATOM 215 CB TYR A 12 0.266 8.259 -17.578 1.00 72.41 C ATOM 216 CG TYR A 12 -0.616 7.765 -18.703 1.00 11.21 C ATOM 217 CD1 TYR A 12 -0.165 6.798 -19.593 1.00 5.14 C ATOM 218 CD2 TYR A 12 -1.900 8.267 -18.877 1.00 31.54 C ATOM 219 CE1 TYR A 12 -0.966 6.345 -20.622 1.00 73.42 C ATOM 220 CE2 TYR A 12 -2.709 7.818 -19.902 1.00 73.04 C ATOM 221 CZ TYR A 12 -2.238 6.857 -20.773 1.00 1.24 C ATOM 222 OH TYR A 12 -3.040 6.409 -21.797 1.00 35.24 O ATOM 0 HA TYR A 12 1.905 9.078 -18.701 1.00 32.42 H new ATOM 0 HB2 TYR A 12 0.886 7.435 -17.225 1.00 72.41 H new ATOM 0 HB3 TYR A 12 -0.363 8.566 -16.742 1.00 72.41 H new ATOM 0 HD1 TYR A 12 0.830 6.394 -19.478 1.00 5.14 H new ATOM 0 HD2 TYR A 12 -2.272 9.021 -18.199 1.00 31.54 H new ATOM 0 HE1 TYR A 12 -0.599 5.594 -21.305 1.00 73.42 H new ATOM 0 HE2 TYR A 12 -3.705 8.217 -20.021 1.00 73.04 H new ATOM 0 HH TYR A 12 -3.904 6.870 -21.761 1.00 35.24 H new ATOM 232 N SER A 13 -0.052 11.516 -17.821 1.00 64.32 N ATOM 233 CA SER A 13 -0.853 12.630 -18.314 1.00 34.34 C ATOM 234 C SER A 13 -0.114 13.952 -18.134 1.00 13.23 C ATOM 235 O SER A 13 -0.732 15.010 -18.019 1.00 41.44 O ATOM 236 CB SER A 13 -2.197 12.680 -17.584 1.00 52.10 C ATOM 237 OG SER A 13 -3.224 13.153 -18.438 1.00 41.45 O ATOM 0 H SER A 13 0.173 11.566 -16.827 1.00 64.32 H new ATOM 0 HA SER A 13 -1.031 12.476 -19.378 1.00 34.34 H new ATOM 0 HB2 SER A 13 -2.453 11.686 -17.218 1.00 52.10 H new ATOM 0 HB3 SER A 13 -2.117 13.329 -16.712 1.00 52.10 H new ATOM 0 HG SER A 13 -4.073 13.174 -17.948 1.00 41.45 H new ATOM 243 N ALA A 14 1.213 13.883 -18.110 1.00 33.45 N ATOM 244 CA ALA A 14 2.037 15.073 -17.946 1.00 2.43 C ATOM 245 C ALA A 14 3.031 15.215 -19.093 1.00 42.04 C ATOM 246 O ALA A 14 3.329 16.324 -19.536 1.00 43.44 O ATOM 247 CB ALA A 14 2.770 15.029 -16.613 1.00 32.31 C ATOM 0 H ALA A 14 1.740 13.015 -18.202 1.00 33.45 H new ATOM 0 HA ALA A 14 1.380 15.943 -17.959 1.00 2.43 H new ATOM 0 HB1 ALA A 14 3.382 15.925 -16.504 1.00 32.31 H new ATOM 0 HB2 ALA A 14 2.045 14.984 -15.800 1.00 32.31 H new ATOM 0 HB3 ALA A 14 3.409 14.147 -16.578 1.00 32.31 H new ATOM 253 N PHE A 15 3.542 14.085 -19.571 1.00 30.25 N ATOM 254 CA PHE A 15 4.504 14.083 -20.666 1.00 44.31 C ATOM 255 C PHE A 15 3.795 13.987 -22.013 1.00 55.34 C ATOM 256 O PHE A 15 4.280 14.501 -23.021 1.00 45.31 O ATOM 257 CB PHE A 15 5.485 12.920 -20.510 1.00 24.43 C ATOM 258 CG PHE A 15 6.874 13.352 -20.135 1.00 41.51 C ATOM 259 CD1 PHE A 15 7.765 13.782 -21.105 1.00 42.51 C ATOM 260 CD2 PHE A 15 7.288 13.330 -18.813 1.00 61.11 C ATOM 261 CE1 PHE A 15 9.044 14.180 -20.763 1.00 52.50 C ATOM 262 CE2 PHE A 15 8.565 13.727 -18.465 1.00 4.20 C ATOM 263 CZ PHE A 15 9.444 14.154 -19.441 1.00 50.03 C ATOM 0 H PHE A 15 3.305 13.158 -19.216 1.00 30.25 H new ATOM 0 HA PHE A 15 5.056 15.022 -20.632 1.00 44.31 H new ATOM 0 HB2 PHE A 15 5.108 12.237 -19.749 1.00 24.43 H new ATOM 0 HB3 PHE A 15 5.527 12.363 -21.446 1.00 24.43 H new ATOM 0 HD1 PHE A 15 7.457 13.807 -22.140 1.00 42.51 H new ATOM 0 HD2 PHE A 15 6.604 12.999 -18.045 1.00 61.11 H new ATOM 0 HE1 PHE A 15 9.730 14.511 -21.529 1.00 52.50 H new ATOM 0 HE2 PHE A 15 8.875 13.703 -17.431 1.00 4.20 H new ATOM 0 HZ PHE A 15 10.442 14.467 -19.171 1.00 50.03 H new ATOM 273 N ARG A 16 2.642 13.325 -22.023 1.00 24.05 N ATOM 274 CA ARG A 16 1.866 13.159 -23.245 1.00 50.44 C ATOM 275 C ARG A 16 1.070 14.423 -23.559 1.00 44.05 C ATOM 276 O ARG A 16 0.746 14.694 -24.715 1.00 63.30 O ATOM 277 CB ARG A 16 0.918 11.966 -23.115 1.00 53.11 C ATOM 278 CG ARG A 16 0.061 11.731 -24.349 1.00 4.04 C ATOM 279 CD ARG A 16 0.896 11.237 -25.520 1.00 33.51 C ATOM 280 NE ARG A 16 0.071 10.913 -26.681 1.00 43.33 N ATOM 281 CZ ARG A 16 -0.739 9.862 -26.737 1.00 54.55 C ATOM 282 NH1 ARG A 16 -0.834 9.038 -25.703 1.00 51.05 N ATOM 283 NH2 ARG A 16 -1.458 9.635 -27.830 1.00 22.14 N ATOM 0 H ARG A 16 2.225 12.895 -21.197 1.00 24.05 H new ATOM 0 HA ARG A 16 2.561 12.974 -24.064 1.00 50.44 H new ATOM 0 HB2 ARG A 16 1.503 11.069 -22.913 1.00 53.11 H new ATOM 0 HB3 ARG A 16 0.267 12.122 -22.255 1.00 53.11 H new ATOM 0 HG2 ARG A 16 -0.716 11.001 -24.121 1.00 4.04 H new ATOM 0 HG3 ARG A 16 -0.443 12.657 -24.625 1.00 4.04 H new ATOM 0 HD2 ARG A 16 1.624 12.001 -25.794 1.00 33.51 H new ATOM 0 HD3 ARG A 16 1.459 10.354 -25.217 1.00 33.51 H new ATOM 0 HE ARG A 16 0.120 11.528 -27.493 1.00 43.33 H new ATOM 0 HH11 ARG A 16 -0.284 9.210 -24.861 1.00 51.05 H new ATOM 0 HH12 ARG A 16 -1.457 8.232 -25.749 1.00 51.05 H new ATOM 0 HH21 ARG A 16 -1.388 10.268 -28.627 1.00 22.14 H new ATOM 0 HH22 ARG A 16 -2.080 8.828 -27.873 1.00 22.14 H new ATOM 297 N GLY A 17 0.758 15.193 -22.522 1.00 3.35 N ATOM 298 CA GLY A 17 0.003 16.418 -22.707 1.00 52.34 C ATOM 299 C GLY A 17 0.897 17.627 -22.903 1.00 32.30 C ATOM 300 O GLY A 17 0.464 18.765 -22.719 1.00 70.53 O ATOM 0 H GLY A 17 1.015 14.990 -21.556 1.00 3.35 H new ATOM 0 HA2 GLY A 17 -0.652 16.310 -23.572 1.00 52.34 H new ATOM 0 HA3 GLY A 17 -0.638 16.581 -21.840 1.00 52.34 H new ATOM 304 N VAL A 18 2.149 17.381 -23.275 1.00 71.33 N ATOM 305 CA VAL A 18 3.107 18.458 -23.495 1.00 72.32 C ATOM 306 C VAL A 18 4.001 18.161 -24.694 1.00 1.42 C ATOM 307 O VAL A 18 4.242 19.031 -25.530 1.00 42.41 O ATOM 308 CB VAL A 18 3.990 18.686 -22.254 1.00 35.12 C ATOM 309 CG1 VAL A 18 4.871 19.911 -22.443 1.00 62.23 C ATOM 310 CG2 VAL A 18 3.129 18.826 -21.007 1.00 61.12 C ATOM 0 H VAL A 18 2.524 16.445 -23.430 1.00 71.33 H new ATOM 0 HA VAL A 18 2.529 19.361 -23.691 1.00 72.32 H new ATOM 0 HB VAL A 18 4.638 17.819 -22.126 1.00 35.12 H new ATOM 0 HG11 VAL A 18 5.488 20.056 -21.556 1.00 62.23 H new ATOM 0 HG12 VAL A 18 5.513 19.767 -23.312 1.00 62.23 H new ATOM 0 HG13 VAL A 18 4.244 20.790 -22.597 1.00 62.23 H new ATOM 0 HG21 VAL A 18 3.769 18.987 -20.139 1.00 61.12 H new ATOM 0 HG22 VAL A 18 2.455 19.675 -21.123 1.00 61.12 H new ATOM 0 HG23 VAL A 18 2.545 17.917 -20.864 1.00 61.12 H new ATOM 320 N GLN A 19 4.490 16.928 -24.770 1.00 74.30 N ATOM 321 CA GLN A 19 5.358 16.517 -25.867 1.00 30.10 C ATOM 322 C GLN A 19 4.538 16.110 -27.087 1.00 43.21 C ATOM 323 O GLN A 19 4.678 14.999 -27.600 1.00 45.10 O ATOM 324 CB GLN A 19 6.253 15.357 -25.429 1.00 64.54 C ATOM 325 CG GLN A 19 7.587 15.309 -26.158 1.00 30.03 C ATOM 326 CD GLN A 19 8.512 14.239 -25.612 1.00 71.13 C ATOM 327 OE1 GLN A 19 8.603 13.141 -26.163 1.00 14.04 O ATOM 328 NE2 GLN A 19 9.205 14.554 -24.525 1.00 25.34 N ATOM 0 H GLN A 19 4.300 16.196 -24.085 1.00 74.30 H new ATOM 0 HA GLN A 19 5.984 17.367 -26.140 1.00 30.10 H new ATOM 0 HB2 GLN A 19 6.437 15.435 -24.357 1.00 64.54 H new ATOM 0 HB3 GLN A 19 5.724 14.418 -25.594 1.00 64.54 H new ATOM 0 HG2 GLN A 19 7.411 15.126 -27.218 1.00 30.03 H new ATOM 0 HG3 GLN A 19 8.075 16.281 -26.079 1.00 30.03 H new ATOM 0 HE21 GLN A 19 9.098 15.476 -24.102 1.00 25.34 H new ATOM 0 HE22 GLN A 19 9.844 13.874 -24.113 1.00 25.34 H new ATOM 337 N LEU A 20 3.683 17.016 -27.547 1.00 75.13 N ATOM 338 CA LEU A 20 2.839 16.752 -28.708 1.00 22.51 C ATOM 339 C LEU A 20 2.037 17.991 -29.092 1.00 20.21 C ATOM 340 O LEU A 20 1.815 18.259 -30.273 1.00 51.31 O ATOM 341 CB LEU A 20 1.892 15.586 -28.420 1.00 34.24 C ATOM 342 CG LEU A 20 0.879 15.257 -29.517 1.00 60.40 C ATOM 343 CD1 LEU A 20 1.410 14.154 -30.420 1.00 11.01 C ATOM 344 CD2 LEU A 20 -0.456 14.853 -28.908 1.00 3.14 C ATOM 0 H LEU A 20 3.555 17.940 -27.134 1.00 75.13 H new ATOM 0 HA LEU A 20 3.486 16.488 -29.544 1.00 22.51 H new ATOM 0 HB2 LEU A 20 2.492 14.696 -28.228 1.00 34.24 H new ATOM 0 HB3 LEU A 20 1.346 15.806 -27.503 1.00 34.24 H new ATOM 0 HG LEU A 20 0.724 16.151 -30.121 1.00 60.40 H new ATOM 0 HD11 LEU A 20 0.676 13.933 -31.195 1.00 11.01 H new ATOM 0 HD12 LEU A 20 2.341 14.480 -30.884 1.00 11.01 H new ATOM 0 HD13 LEU A 20 1.595 13.257 -29.829 1.00 11.01 H new ATOM 0 HD21 LEU A 20 -1.164 14.623 -29.704 1.00 3.14 H new ATOM 0 HD22 LEU A 20 -0.318 13.973 -28.279 1.00 3.14 H new ATOM 0 HD23 LEU A 20 -0.843 15.673 -28.304 1.00 3.14 H new ATOM 356 N THR A 21 1.606 18.745 -28.086 1.00 14.41 N ATOM 357 CA THR A 21 0.829 19.957 -28.318 1.00 23.15 C ATOM 358 C THR A 21 1.736 21.177 -28.432 1.00 53.24 C ATOM 359 O THR A 21 1.350 22.197 -29.004 1.00 1.31 O ATOM 360 CB THR A 21 -0.192 20.194 -27.189 1.00 4.43 C ATOM 361 OG1 THR A 21 -0.015 19.219 -26.155 1.00 41.12 O ATOM 362 CG2 THR A 21 -1.614 20.123 -27.722 1.00 54.32 C ATOM 0 H THR A 21 1.782 18.538 -27.103 1.00 14.41 H new ATOM 0 HA THR A 21 0.294 19.816 -29.257 1.00 23.15 H new ATOM 0 HB THR A 21 -0.024 21.190 -26.780 1.00 4.43 H new ATOM 0 HG1 THR A 21 -0.667 19.378 -25.441 1.00 41.12 H new ATOM 0 HG21 THR A 21 -2.317 20.293 -26.907 1.00 54.32 H new ATOM 0 HG22 THR A 21 -1.754 20.886 -28.488 1.00 54.32 H new ATOM 0 HG23 THR A 21 -1.792 19.138 -28.155 1.00 54.32 H new ATOM 370 N TYR A 22 2.942 21.066 -27.887 1.00 33.20 N ATOM 371 CA TYR A 22 3.903 22.161 -27.927 1.00 52.50 C ATOM 372 C TYR A 22 5.214 21.713 -28.566 1.00 13.21 C ATOM 373 O TYR A 22 6.225 22.410 -28.488 1.00 15.51 O ATOM 374 CB TYR A 22 4.165 22.690 -26.516 1.00 32.23 C ATOM 375 CG TYR A 22 4.183 24.199 -26.428 1.00 10.13 C ATOM 376 CD1 TYR A 22 3.051 24.946 -26.730 1.00 44.13 C ATOM 377 CD2 TYR A 22 5.332 24.878 -26.041 1.00 0.10 C ATOM 378 CE1 TYR A 22 3.064 26.325 -26.652 1.00 51.20 C ATOM 379 CE2 TYR A 22 5.353 26.257 -25.958 1.00 63.05 C ATOM 380 CZ TYR A 22 4.217 26.976 -26.265 1.00 50.05 C ATOM 381 OH TYR A 22 4.233 28.350 -26.185 1.00 21.41 O ATOM 0 H TYR A 22 3.277 20.228 -27.412 1.00 33.20 H new ATOM 0 HA TYR A 22 3.479 22.960 -28.534 1.00 52.50 H new ATOM 0 HB2 TYR A 22 3.398 22.305 -25.844 1.00 32.23 H new ATOM 0 HB3 TYR A 22 5.121 22.303 -26.164 1.00 32.23 H new ATOM 0 HD1 TYR A 22 2.146 24.440 -27.031 1.00 44.13 H new ATOM 0 HD2 TYR A 22 6.224 24.318 -25.801 1.00 0.10 H new ATOM 0 HE1 TYR A 22 2.176 26.891 -26.893 1.00 51.20 H new ATOM 0 HE2 TYR A 22 6.254 26.769 -25.654 1.00 63.05 H new ATOM 0 HH TYR A 22 5.120 28.651 -25.897 1.00 21.41 H new ATOM 391 N GLU A 23 5.187 20.544 -29.198 1.00 50.12 N ATOM 392 CA GLU A 23 6.373 20.002 -29.851 1.00 30.03 C ATOM 393 C GLU A 23 6.188 19.956 -31.365 1.00 11.02 C ATOM 394 O GLU A 23 7.159 19.989 -32.121 1.00 72.25 O ATOM 395 CB GLU A 23 6.678 18.599 -29.320 1.00 51.54 C ATOM 396 CG GLU A 23 7.388 18.598 -27.977 1.00 65.23 C ATOM 397 CD GLU A 23 8.840 19.024 -28.085 1.00 33.04 C ATOM 398 OE1 GLU A 23 9.460 18.761 -29.136 1.00 31.42 O ATOM 399 OE2 GLU A 23 9.355 19.622 -27.116 1.00 70.54 O ATOM 0 H GLU A 23 4.358 19.955 -29.272 1.00 50.12 H new ATOM 0 HA GLU A 23 7.213 20.659 -29.625 1.00 30.03 H new ATOM 0 HB2 GLU A 23 5.745 18.043 -29.229 1.00 51.54 H new ATOM 0 HB3 GLU A 23 7.294 18.070 -30.048 1.00 51.54 H new ATOM 0 HG2 GLU A 23 6.866 19.268 -27.294 1.00 65.23 H new ATOM 0 HG3 GLU A 23 7.337 17.599 -27.544 1.00 65.23 H new ATOM 406 N HIS A 24 4.934 19.879 -31.800 1.00 1.23 N ATOM 407 CA HIS A 24 4.621 19.829 -33.223 1.00 75.43 C ATOM 408 C HIS A 24 5.304 20.970 -33.971 1.00 72.40 C ATOM 409 O HIS A 24 5.796 20.789 -35.085 1.00 43.54 O ATOM 410 CB HIS A 24 3.108 19.897 -33.437 1.00 1.13 C ATOM 411 CG HIS A 24 2.484 21.150 -32.904 1.00 42.44 C ATOM 412 ND1 HIS A 24 1.831 22.064 -33.704 1.00 50.30 N ATOM 413 CD2 HIS A 24 2.415 21.638 -31.644 1.00 10.52 C ATOM 414 CE1 HIS A 24 1.389 23.061 -32.959 1.00 15.24 C ATOM 415 NE2 HIS A 24 1.729 22.827 -31.704 1.00 64.23 N ATOM 0 H HIS A 24 4.119 19.850 -31.187 1.00 1.23 H new ATOM 0 HA HIS A 24 4.994 18.884 -33.618 1.00 75.43 H new ATOM 0 HB2 HIS A 24 2.896 19.821 -34.504 1.00 1.13 H new ATOM 0 HB3 HIS A 24 2.642 19.036 -32.957 1.00 1.13 H new ATOM 0 HD2 HIS A 24 2.823 21.178 -30.756 1.00 10.52 H new ATOM 0 HE1 HIS A 24 0.842 23.922 -33.315 1.00 15.24 H new ATOM 0 HE2 HIS A 24 1.517 23.430 -30.909 1.00 64.23 H new ATOM 423 N THR A 25 5.330 22.145 -33.351 1.00 52.41 N ATOM 424 CA THR A 25 5.951 23.316 -33.958 1.00 75.02 C ATOM 425 C THR A 25 6.497 24.262 -32.895 1.00 54.32 C ATOM 426 O THR A 25 5.799 25.167 -32.439 1.00 14.30 O ATOM 427 CB THR A 25 4.954 24.082 -34.848 1.00 51.33 C ATOM 428 OG1 THR A 25 3.870 24.579 -34.055 1.00 61.10 O ATOM 429 CG2 THR A 25 4.412 23.185 -35.951 1.00 24.01 C ATOM 0 H THR A 25 4.928 22.311 -32.428 1.00 52.41 H new ATOM 0 HA THR A 25 6.774 22.954 -34.575 1.00 75.02 H new ATOM 0 HB THR A 25 5.481 24.918 -35.308 1.00 51.33 H new ATOM 0 HG1 THR A 25 4.225 25.102 -33.306 1.00 61.10 H new ATOM 0 HG21 THR A 25 3.710 23.748 -36.566 1.00 24.01 H new ATOM 0 HG22 THR A 25 5.236 22.832 -36.571 1.00 24.01 H new ATOM 0 HG23 THR A 25 3.901 22.331 -35.507 1.00 24.01 H new ATOM 437 N MET A 26 7.749 24.047 -32.505 1.00 51.54 N ATOM 438 CA MET A 26 8.389 24.884 -31.497 1.00 31.24 C ATOM 439 C MET A 26 9.880 25.035 -31.782 1.00 13.10 C ATOM 440 O MET A 26 10.331 26.086 -32.240 1.00 31.11 O ATOM 441 CB MET A 26 8.183 24.287 -30.103 1.00 54.10 C ATOM 442 CG MET A 26 7.206 25.074 -29.244 1.00 31.52 C ATOM 443 SD MET A 26 7.788 26.740 -28.878 1.00 45.33 S ATOM 444 CE MET A 26 6.671 27.717 -29.881 1.00 64.04 C ATOM 0 H MET A 26 8.340 23.301 -32.871 1.00 51.54 H new ATOM 0 HA MET A 26 7.928 25.871 -31.534 1.00 31.24 H new ATOM 0 HB2 MET A 26 7.822 23.263 -30.205 1.00 54.10 H new ATOM 0 HB3 MET A 26 9.145 24.237 -29.592 1.00 54.10 H new ATOM 0 HG2 MET A 26 6.245 25.133 -29.755 1.00 31.52 H new ATOM 0 HG3 MET A 26 7.037 24.539 -28.309 1.00 31.52 H new ATOM 0 HE1 MET A 26 6.417 28.636 -29.353 1.00 64.04 H new ATOM 0 HE2 MET A 26 7.153 27.964 -30.827 1.00 64.04 H new ATOM 0 HE3 MET A 26 5.763 27.147 -30.075 1.00 64.04 H new ATOM 454 N LEU A 27 10.640 23.981 -31.509 1.00 32.53 N ATOM 455 CA LEU A 27 12.081 23.996 -31.736 1.00 53.41 C ATOM 456 C LEU A 27 12.443 23.204 -32.988 1.00 22.32 C ATOM 457 O LEU A 27 13.565 22.714 -33.120 1.00 55.12 O ATOM 458 CB LEU A 27 12.815 23.421 -30.524 1.00 34.33 C ATOM 459 CG LEU A 27 13.035 24.381 -29.354 1.00 43.15 C ATOM 460 CD1 LEU A 27 11.704 24.817 -28.763 1.00 52.32 C ATOM 461 CD2 LEU A 27 13.907 23.733 -28.289 1.00 63.21 C ATOM 0 H LEU A 27 10.282 23.104 -31.130 1.00 32.53 H new ATOM 0 HA LEU A 27 12.390 25.031 -31.881 1.00 53.41 H new ATOM 0 HB2 LEU A 27 12.255 22.559 -30.160 1.00 34.33 H new ATOM 0 HB3 LEU A 27 13.787 23.053 -30.854 1.00 34.33 H new ATOM 0 HG LEU A 27 13.550 25.266 -29.728 1.00 43.15 H new ATOM 0 HD11 LEU A 27 11.881 25.500 -27.932 1.00 52.32 H new ATOM 0 HD12 LEU A 27 11.114 25.322 -29.528 1.00 52.32 H new ATOM 0 HD13 LEU A 27 11.161 23.942 -28.405 1.00 52.32 H new ATOM 0 HD21 LEU A 27 14.053 24.431 -27.464 1.00 63.21 H new ATOM 0 HD22 LEU A 27 13.420 22.831 -27.919 1.00 63.21 H new ATOM 0 HD23 LEU A 27 14.874 23.473 -28.719 1.00 63.21 H new ATOM 473 N GLN A 28 11.487 23.084 -33.903 1.00 64.45 N ATOM 474 CA GLN A 28 11.707 22.352 -35.145 1.00 63.32 C ATOM 475 C GLN A 28 11.643 23.288 -36.348 1.00 22.34 C ATOM 476 O GLN A 28 11.454 22.847 -37.482 1.00 4.23 O ATOM 477 CB GLN A 28 10.670 21.237 -35.296 1.00 3.34 C ATOM 478 CG GLN A 28 11.203 19.859 -34.939 1.00 72.35 C ATOM 479 CD GLN A 28 11.456 18.998 -36.161 1.00 63.41 C ATOM 480 OE1 GLN A 28 12.600 18.665 -36.474 1.00 31.32 O ATOM 481 NE2 GLN A 28 10.388 18.631 -36.860 1.00 0.42 N ATOM 0 H GLN A 28 10.553 23.484 -33.808 1.00 64.45 H new ATOM 0 HA GLN A 28 12.702 21.910 -35.104 1.00 63.32 H new ATOM 0 HB2 GLN A 28 9.812 21.461 -34.662 1.00 3.34 H new ATOM 0 HB3 GLN A 28 10.311 21.223 -36.325 1.00 3.34 H new ATOM 0 HG2 GLN A 28 12.130 19.967 -34.376 1.00 72.35 H new ATOM 0 HG3 GLN A 28 10.490 19.356 -34.286 1.00 72.35 H new ATOM 0 HE21 GLN A 28 9.458 18.929 -36.565 1.00 0.42 H new ATOM 0 HE22 GLN A 28 10.498 18.051 -37.692 1.00 0.42 H new