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 Set 1.1: A 24 HIS : no HD1:sc= -1.47 X(o=-0.34,f=-0.29) USER MOD Set 1.2: A 25 THR OG1 : rot 53:sc= 1.13 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -48:sc= 0.892 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 109:sc= 0.855 USER MOD Single : A 22 TYR OH : 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= -0.058 K(o=-0.058,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 211 N TYR A 12 1.174 10.796 -16.597 1.00 3.42 N ATOM 212 CA TYR A 12 0.471 10.312 -17.779 1.00 11.43 C ATOM 213 C TYR A 12 -0.560 11.331 -18.254 1.00 55.12 C ATOM 214 O TYR A 12 -0.906 11.376 -19.435 1.00 15.24 O ATOM 215 CB TYR A 12 -0.214 8.978 -17.479 1.00 73.03 C ATOM 216 CG TYR A 12 -0.967 8.406 -18.659 1.00 73.11 C ATOM 217 CD1 TYR A 12 -0.315 8.119 -19.852 1.00 4.51 C ATOM 218 CD2 TYR A 12 -2.331 8.153 -18.582 1.00 31.34 C ATOM 219 CE1 TYR A 12 -0.998 7.597 -20.933 1.00 15.32 C ATOM 220 CE2 TYR A 12 -3.023 7.629 -19.657 1.00 3.33 C ATOM 221 CZ TYR A 12 -2.352 7.354 -20.830 1.00 72.51 C ATOM 222 OH TYR A 12 -3.038 6.833 -21.904 1.00 2.51 O ATOM 0 HA TYR A 12 1.203 10.166 -18.573 1.00 11.43 H new ATOM 0 HB2 TYR A 12 0.537 8.258 -17.154 1.00 73.03 H new ATOM 0 HB3 TYR A 12 -0.906 9.113 -16.648 1.00 73.03 H new ATOM 0 HD1 TYR A 12 0.745 8.308 -19.935 1.00 4.51 H new ATOM 0 HD2 TYR A 12 -2.860 8.370 -17.666 1.00 31.34 H new ATOM 0 HE1 TYR A 12 -0.475 7.380 -21.853 1.00 15.32 H new ATOM 0 HE2 TYR A 12 -4.083 7.436 -19.579 1.00 3.33 H new ATOM 0 HH TYR A 12 -3.982 6.721 -21.666 1.00 2.51 H new ATOM 232 N SER A 13 -1.047 12.148 -17.326 1.00 34.04 N ATOM 233 CA SER A 13 -2.042 13.165 -17.647 1.00 64.04 C ATOM 234 C SER A 13 -1.604 14.534 -17.135 1.00 32.21 C ATOM 235 O SER A 13 -2.433 15.360 -16.755 1.00 1.23 O ATOM 236 CB SER A 13 -3.397 12.792 -17.045 1.00 34.41 C ATOM 237 OG SER A 13 -4.397 13.722 -17.424 1.00 33.34 O ATOM 0 H SER A 13 -0.769 12.126 -16.345 1.00 34.04 H new ATOM 0 HA SER A 13 -2.137 13.215 -18.732 1.00 64.04 H new ATOM 0 HB2 SER A 13 -3.682 11.793 -17.374 1.00 34.41 H new ATOM 0 HB3 SER A 13 -3.319 12.760 -15.958 1.00 34.41 H new ATOM 0 HG SER A 13 -4.070 14.633 -17.274 1.00 33.34 H new ATOM 243 N ALA A 14 -0.296 14.765 -17.128 1.00 4.41 N ATOM 244 CA ALA A 14 0.253 16.034 -16.664 1.00 63.35 C ATOM 245 C ALA A 14 1.387 16.505 -17.569 1.00 71.31 C ATOM 246 O ALA A 14 1.378 17.636 -18.055 1.00 32.01 O ATOM 247 CB ALA A 14 0.740 15.905 -15.229 1.00 11.04 C ATOM 0 H ALA A 14 0.404 14.091 -17.438 1.00 4.41 H new ATOM 0 HA ALA A 14 -0.541 16.780 -16.701 1.00 63.35 H new ATOM 0 HB1 ALA A 14 1.147 16.860 -14.896 1.00 11.04 H new ATOM 0 HB2 ALA A 14 -0.093 15.622 -14.586 1.00 11.04 H new ATOM 0 HB3 ALA A 14 1.516 15.141 -15.175 1.00 11.04 H new ATOM 253 N PHE A 15 2.363 15.630 -17.791 1.00 13.30 N ATOM 254 CA PHE A 15 3.505 15.958 -18.636 1.00 60.33 C ATOM 255 C PHE A 15 3.156 15.789 -20.112 1.00 72.50 C ATOM 256 O PHE A 15 3.641 16.532 -20.965 1.00 22.21 O ATOM 257 CB PHE A 15 4.701 15.073 -18.279 1.00 21.10 C ATOM 258 CG PHE A 15 5.900 15.847 -17.811 1.00 24.41 C ATOM 259 CD1 PHE A 15 5.828 16.645 -16.681 1.00 24.13 C ATOM 260 CD2 PHE A 15 7.100 15.775 -18.501 1.00 11.13 C ATOM 261 CE1 PHE A 15 6.930 17.358 -16.248 1.00 43.45 C ATOM 262 CE2 PHE A 15 8.205 16.486 -18.073 1.00 4.01 C ATOM 263 CZ PHE A 15 8.121 17.278 -16.945 1.00 34.14 C ATOM 0 H PHE A 15 2.386 14.689 -17.398 1.00 13.30 H new ATOM 0 HA PHE A 15 3.768 17.001 -18.460 1.00 60.33 H new ATOM 0 HB2 PHE A 15 4.404 14.372 -17.499 1.00 21.10 H new ATOM 0 HB3 PHE A 15 4.978 14.481 -19.151 1.00 21.10 H new ATOM 0 HD1 PHE A 15 4.900 16.711 -16.132 1.00 24.13 H new ATOM 0 HD2 PHE A 15 7.172 15.156 -19.383 1.00 11.13 H new ATOM 0 HE1 PHE A 15 6.861 17.977 -15.366 1.00 43.45 H new ATOM 0 HE2 PHE A 15 9.134 16.422 -18.620 1.00 4.01 H new ATOM 0 HZ PHE A 15 8.984 17.834 -16.608 1.00 34.14 H new ATOM 273 N ARG A 16 2.311 14.805 -20.405 1.00 41.20 N ATOM 274 CA ARG A 16 1.898 14.536 -21.777 1.00 52.50 C ATOM 275 C ARG A 16 1.088 15.701 -22.339 1.00 41.40 C ATOM 276 O ARG A 16 1.092 15.950 -23.544 1.00 24.40 O ATOM 277 CB ARG A 16 1.072 13.250 -21.841 1.00 4.01 C ATOM 278 CG ARG A 16 1.915 11.985 -21.830 1.00 33.12 C ATOM 279 CD ARG A 16 2.666 11.804 -23.140 1.00 14.03 C ATOM 280 NE ARG A 16 3.242 10.468 -23.260 1.00 70.52 N ATOM 281 CZ ARG A 16 3.671 9.953 -24.407 1.00 44.01 C ATOM 282 NH1 ARG A 16 3.590 10.660 -25.526 1.00 61.41 N ATOM 283 NH2 ARG A 16 4.184 8.729 -24.436 1.00 52.42 N ATOM 0 H ARG A 16 1.899 14.181 -19.711 1.00 41.20 H new ATOM 0 HA ARG A 16 2.796 14.414 -22.383 1.00 52.50 H new ATOM 0 HB2 ARG A 16 0.385 13.227 -20.995 1.00 4.01 H new ATOM 0 HB3 ARG A 16 0.463 13.263 -22.745 1.00 4.01 H new ATOM 0 HG2 ARG A 16 2.626 12.027 -21.005 1.00 33.12 H new ATOM 0 HG3 ARG A 16 1.274 11.121 -21.654 1.00 33.12 H new ATOM 0 HD2 ARG A 16 1.988 11.983 -23.974 1.00 14.03 H new ATOM 0 HD3 ARG A 16 3.459 12.548 -23.209 1.00 14.03 H new ATOM 0 HE ARG A 16 3.319 9.899 -22.417 1.00 70.52 H new ATOM 0 HH11 ARG A 16 3.198 11.601 -25.507 1.00 61.41 H new ATOM 0 HH12 ARG A 16 3.920 10.262 -26.405 1.00 61.41 H new ATOM 0 HH21 ARG A 16 4.249 8.183 -23.577 1.00 52.42 H new ATOM 0 HH22 ARG A 16 4.513 8.335 -25.317 1.00 52.42 H new ATOM 297 N GLY A 17 0.393 16.413 -21.456 1.00 62.15 N ATOM 298 CA GLY A 17 -0.412 17.542 -21.883 1.00 50.34 C ATOM 299 C GLY A 17 0.428 18.679 -22.432 1.00 31.24 C ATOM 300 O GLY A 17 -0.059 19.502 -23.207 1.00 4.00 O ATOM 0 H GLY A 17 0.374 16.228 -20.453 1.00 62.15 H new ATOM 0 HA2 GLY A 17 -1.117 17.213 -22.647 1.00 50.34 H new ATOM 0 HA3 GLY A 17 -1.001 17.904 -21.040 1.00 50.34 H new ATOM 304 N VAL A 18 1.693 18.726 -22.027 1.00 43.12 N ATOM 305 CA VAL A 18 2.603 19.771 -22.482 1.00 72.35 C ATOM 306 C VAL A 18 3.558 19.242 -23.547 1.00 12.21 C ATOM 307 O VAL A 18 3.725 19.853 -24.602 1.00 62.01 O ATOM 308 CB VAL A 18 3.423 20.349 -21.314 1.00 40.12 C ATOM 309 CG1 VAL A 18 4.222 21.560 -21.771 1.00 11.45 C ATOM 310 CG2 VAL A 18 2.512 20.709 -20.151 1.00 34.24 C ATOM 0 H VAL A 18 2.111 18.053 -21.385 1.00 43.12 H new ATOM 0 HA VAL A 18 1.988 20.562 -22.910 1.00 72.35 H new ATOM 0 HB VAL A 18 4.125 19.588 -20.973 1.00 40.12 H new ATOM 0 HG11 VAL A 18 4.795 21.955 -20.932 1.00 11.45 H new ATOM 0 HG12 VAL A 18 4.903 21.266 -22.570 1.00 11.45 H new ATOM 0 HG13 VAL A 18 3.541 22.328 -22.139 1.00 11.45 H new ATOM 0 HG21 VAL A 18 3.108 21.116 -19.334 1.00 34.24 H new ATOM 0 HG22 VAL A 18 1.785 21.453 -20.475 1.00 34.24 H new ATOM 0 HG23 VAL A 18 1.989 19.816 -19.809 1.00 34.24 H new ATOM 320 N GLN A 19 4.181 18.103 -23.262 1.00 50.40 N ATOM 321 CA GLN A 19 5.120 17.493 -24.196 1.00 31.33 C ATOM 322 C GLN A 19 4.380 16.780 -25.323 1.00 45.34 C ATOM 323 O GLN A 19 4.514 15.569 -25.500 1.00 23.54 O ATOM 324 CB GLN A 19 6.031 16.506 -23.464 1.00 34.45 C ATOM 325 CG GLN A 19 7.397 16.343 -24.111 1.00 14.15 C ATOM 326 CD GLN A 19 8.306 15.416 -23.329 1.00 21.03 C ATOM 327 OE1 GLN A 19 7.975 14.253 -23.097 1.00 31.14 O ATOM 328 NE2 GLN A 19 9.461 15.927 -22.918 1.00 32.13 N ATOM 0 H GLN A 19 4.053 17.585 -22.393 1.00 50.40 H new ATOM 0 HA GLN A 19 5.729 18.286 -24.630 1.00 31.33 H new ATOM 0 HB2 GLN A 19 6.163 16.841 -22.435 1.00 34.45 H new ATOM 0 HB3 GLN A 19 5.540 15.534 -23.422 1.00 34.45 H new ATOM 0 HG2 GLN A 19 7.272 15.955 -25.122 1.00 14.15 H new ATOM 0 HG3 GLN A 19 7.871 17.320 -24.201 1.00 14.15 H new ATOM 0 HE21 GLN A 19 9.695 16.896 -23.133 1.00 32.13 H new ATOM 0 HE22 GLN A 19 10.114 15.350 -22.388 1.00 32.13 H new ATOM 337 N LEU A 20 3.600 17.539 -26.085 1.00 0.45 N ATOM 338 CA LEU A 20 2.838 16.981 -27.196 1.00 63.31 C ATOM 339 C LEU A 20 2.043 18.068 -27.913 1.00 25.35 C ATOM 340 O LEU A 20 1.872 18.026 -29.131 1.00 41.34 O ATOM 341 CB LEU A 20 1.892 15.888 -26.694 1.00 4.40 C ATOM 342 CG LEU A 20 0.806 15.440 -27.672 1.00 21.50 C ATOM 343 CD1 LEU A 20 0.880 13.938 -27.900 1.00 23.33 C ATOM 344 CD2 LEU A 20 -0.571 15.836 -27.159 1.00 24.55 C ATOM 0 H LEU A 20 3.479 18.543 -25.953 1.00 0.45 H new ATOM 0 HA LEU A 20 3.543 16.546 -27.905 1.00 63.31 H new ATOM 0 HB2 LEU A 20 2.488 15.017 -26.420 1.00 4.40 H new ATOM 0 HB3 LEU A 20 1.409 16.243 -25.784 1.00 4.40 H new ATOM 0 HG LEU A 20 0.974 15.941 -28.626 1.00 21.50 H new ATOM 0 HD11 LEU A 20 0.099 13.637 -28.599 1.00 23.33 H new ATOM 0 HD12 LEU A 20 1.855 13.680 -28.313 1.00 23.33 H new ATOM 0 HD13 LEU A 20 0.738 13.419 -26.952 1.00 23.33 H new ATOM 0 HD21 LEU A 20 -1.331 15.509 -27.868 1.00 24.55 H new ATOM 0 HD22 LEU A 20 -0.749 15.364 -26.193 1.00 24.55 H new ATOM 0 HD23 LEU A 20 -0.620 16.919 -27.048 1.00 24.55 H new ATOM 356 N THR A 21 1.561 19.042 -27.148 1.00 10.33 N ATOM 357 CA THR A 21 0.785 20.141 -27.709 1.00 4.32 C ATOM 358 C THR A 21 1.684 21.316 -28.077 1.00 52.40 C ATOM 359 O THR A 21 1.327 22.144 -28.916 1.00 0.22 O ATOM 360 CB THR A 21 -0.296 20.625 -26.725 1.00 12.33 C ATOM 361 OG1 THR A 21 -0.803 19.519 -25.971 1.00 30.44 O ATOM 362 CG2 THR A 21 -1.437 21.305 -27.466 1.00 53.13 C ATOM 0 H THR A 21 1.694 19.092 -26.138 1.00 10.33 H new ATOM 0 HA THR A 21 0.302 19.760 -28.609 1.00 4.32 H new ATOM 0 HB THR A 21 0.159 21.348 -26.048 1.00 12.33 H new ATOM 0 HG1 THR A 21 -0.488 19.582 -25.045 1.00 30.44 H new ATOM 0 HG21 THR A 21 -2.188 21.638 -26.750 1.00 53.13 H new ATOM 0 HG22 THR A 21 -1.053 22.164 -28.016 1.00 53.13 H new ATOM 0 HG23 THR A 21 -1.889 20.600 -28.164 1.00 53.13 H new ATOM 370 N TYR A 22 2.851 21.383 -27.446 1.00 14.42 N ATOM 371 CA TYR A 22 3.800 22.459 -27.706 1.00 51.03 C ATOM 372 C TYR A 22 5.146 21.900 -28.159 1.00 14.45 C ATOM 373 O TYR A 22 6.143 22.619 -28.207 1.00 50.45 O ATOM 374 CB TYR A 22 3.986 23.317 -26.454 1.00 3.40 C ATOM 375 CG TYR A 22 3.973 24.804 -26.731 1.00 63.32 C ATOM 376 CD1 TYR A 22 2.920 25.393 -27.420 1.00 22.03 C ATOM 377 CD2 TYR A 22 5.014 25.619 -26.304 1.00 1.05 C ATOM 378 CE1 TYR A 22 2.905 26.750 -27.676 1.00 12.32 C ATOM 379 CE2 TYR A 22 5.006 26.978 -26.554 1.00 23.32 C ATOM 380 CZ TYR A 22 3.950 27.538 -27.241 1.00 12.43 C ATOM 381 OH TYR A 22 3.937 28.891 -27.493 1.00 4.24 O ATOM 0 H TYR A 22 3.163 20.705 -26.751 1.00 14.42 H new ATOM 0 HA TYR A 22 3.397 23.080 -28.506 1.00 51.03 H new ATOM 0 HB2 TYR A 22 3.195 23.082 -25.742 1.00 3.40 H new ATOM 0 HB3 TYR A 22 4.931 23.053 -25.980 1.00 3.40 H new ATOM 0 HD1 TYR A 22 2.099 24.779 -27.761 1.00 22.03 H new ATOM 0 HD2 TYR A 22 5.844 25.183 -25.767 1.00 1.05 H new ATOM 0 HE1 TYR A 22 2.079 27.192 -28.214 1.00 12.32 H new ATOM 0 HE2 TYR A 22 5.822 27.598 -26.213 1.00 23.32 H new ATOM 0 HH TYR A 22 4.745 29.301 -27.119 1.00 4.24 H new ATOM 391 N GLU A 23 5.164 20.613 -28.489 1.00 33.24 N ATOM 392 CA GLU A 23 6.386 19.957 -28.937 1.00 25.11 C ATOM 393 C GLU A 23 6.247 19.470 -30.376 1.00 55.34 C ATOM 394 O GLU A 23 7.237 19.327 -31.094 1.00 52.54 O ATOM 395 CB GLU A 23 6.726 18.780 -28.020 1.00 0.01 C ATOM 396 CG GLU A 23 7.445 19.189 -26.745 1.00 42.25 C ATOM 397 CD GLU A 23 8.953 19.210 -26.907 1.00 72.52 C ATOM 398 OE1 GLU A 23 9.527 18.153 -27.246 1.00 53.33 O ATOM 399 OE2 GLU A 23 9.559 20.281 -26.695 1.00 35.52 O ATOM 0 H GLU A 23 4.346 20.004 -28.455 1.00 33.24 H new ATOM 0 HA GLU A 23 7.195 20.687 -28.895 1.00 25.11 H new ATOM 0 HB2 GLU A 23 5.806 18.258 -27.757 1.00 0.01 H new ATOM 0 HB3 GLU A 23 7.349 18.072 -28.567 1.00 0.01 H new ATOM 0 HG2 GLU A 23 7.102 20.178 -26.440 1.00 42.25 H new ATOM 0 HG3 GLU A 23 7.179 18.499 -25.945 1.00 42.25 H new ATOM 406 N HIS A 24 5.009 19.217 -30.792 1.00 25.55 N ATOM 407 CA HIS A 24 4.739 18.746 -32.145 1.00 72.33 C ATOM 408 C HIS A 24 5.402 19.652 -33.178 1.00 71.33 C ATOM 409 O HIS A 24 5.908 19.183 -34.199 1.00 35.54 O ATOM 410 CB HIS A 24 3.232 18.686 -32.395 1.00 74.41 C ATOM 411 CG HIS A 24 2.553 20.016 -32.287 1.00 11.42 C ATOM 412 ND1 HIS A 24 1.829 20.578 -33.317 1.00 43.34 N ATOM 413 CD2 HIS A 24 2.489 20.897 -31.261 1.00 24.12 C ATOM 414 CE1 HIS A 24 1.352 21.748 -32.931 1.00 35.45 C ATOM 415 NE2 HIS A 24 1.737 21.964 -31.686 1.00 44.31 N ATOM 0 H HIS A 24 4.178 19.331 -30.211 1.00 25.55 H new ATOM 0 HA HIS A 24 5.157 17.744 -32.245 1.00 72.33 H new ATOM 0 HB2 HIS A 24 3.053 18.276 -33.389 1.00 74.41 H new ATOM 0 HB3 HIS A 24 2.781 17.998 -31.680 1.00 74.41 H new ATOM 0 HD2 HIS A 24 2.945 20.782 -30.289 1.00 24.12 H new ATOM 0 HE1 HIS A 24 0.750 22.414 -33.531 1.00 35.45 H new ATOM 0 HE2 HIS A 24 1.512 22.789 -31.131 1.00 44.31 H new ATOM 423 N THR A 25 5.396 20.953 -32.908 1.00 12.42 N ATOM 424 CA THR A 25 5.995 21.925 -33.814 1.00 15.20 C ATOM 425 C THR A 25 6.511 23.141 -33.053 1.00 53.23 C ATOM 426 O THR A 25 5.789 24.121 -32.868 1.00 25.11 O ATOM 427 CB THR A 25 4.988 22.392 -34.882 1.00 72.45 C ATOM 428 OG1 THR A 25 3.887 23.062 -34.259 1.00 31.02 O ATOM 429 CG2 THR A 25 4.475 21.212 -35.695 1.00 24.13 C ATOM 0 H THR A 25 4.983 21.358 -32.068 1.00 12.42 H new ATOM 0 HA THR A 25 6.830 21.426 -34.306 1.00 15.20 H new ATOM 0 HB THR A 25 5.499 23.082 -35.554 1.00 72.45 H new ATOM 0 HG1 THR A 25 4.225 23.770 -33.672 1.00 31.02 H new ATOM 0 HG21 THR A 25 3.765 21.566 -36.443 1.00 24.13 H new ATOM 0 HG22 THR A 25 5.312 20.722 -36.192 1.00 24.13 H new ATOM 0 HG23 THR A 25 3.980 20.502 -35.033 1.00 24.13 H new ATOM 437 N MET A 26 7.764 23.071 -32.615 1.00 55.54 N ATOM 438 CA MET A 26 8.376 24.169 -31.876 1.00 24.10 C ATOM 439 C MET A 26 9.866 24.269 -32.187 1.00 43.14 C ATOM 440 O MET A 26 10.301 25.170 -32.906 1.00 64.12 O ATOM 441 CB MET A 26 8.170 23.977 -30.372 1.00 55.33 C ATOM 442 CG MET A 26 7.202 24.977 -29.760 1.00 4.24 C ATOM 443 SD MET A 26 7.820 25.688 -28.222 1.00 11.11 S ATOM 444 CE MET A 26 8.859 27.005 -28.851 1.00 33.32 C ATOM 0 H MET A 26 8.374 22.267 -32.759 1.00 55.54 H new ATOM 0 HA MET A 26 7.894 25.096 -32.186 1.00 24.10 H new ATOM 0 HB2 MET A 26 7.801 22.968 -30.190 1.00 55.33 H new ATOM 0 HB3 MET A 26 9.133 24.060 -29.868 1.00 55.33 H new ATOM 0 HG2 MET A 26 7.012 25.777 -30.475 1.00 4.24 H new ATOM 0 HG3 MET A 26 6.248 24.485 -29.571 1.00 4.24 H new ATOM 0 HE1 MET A 26 9.314 27.539 -28.017 1.00 33.32 H new ATOM 0 HE2 MET A 26 9.642 26.582 -29.481 1.00 33.32 H new ATOM 0 HE3 MET A 26 8.255 27.696 -29.439 1.00 33.32 H new ATOM 454 N LEU A 27 10.644 23.340 -31.642 1.00 73.05 N ATOM 455 CA LEU A 27 12.086 23.324 -31.862 1.00 72.02 C ATOM 456 C LEU A 27 12.480 22.192 -32.806 1.00 4.33 C ATOM 457 O LEU A 27 13.614 21.714 -32.776 1.00 11.20 O ATOM 458 CB LEU A 27 12.823 23.173 -30.530 1.00 52.12 C ATOM 459 CG LEU A 27 13.938 24.184 -30.262 1.00 63.01 C ATOM 460 CD1 LEU A 27 14.529 23.972 -28.877 1.00 64.31 C ATOM 461 CD2 LEU A 27 15.020 24.080 -31.327 1.00 60.43 C ATOM 0 H LEU A 27 10.300 22.588 -31.045 1.00 73.05 H new ATOM 0 HA LEU A 27 12.370 24.271 -32.322 1.00 72.02 H new ATOM 0 HB2 LEU A 27 12.093 23.245 -29.724 1.00 52.12 H new ATOM 0 HB3 LEU A 27 13.250 22.171 -30.485 1.00 52.12 H new ATOM 0 HG LEU A 27 13.511 25.186 -30.303 1.00 63.01 H new ATOM 0 HD11 LEU A 27 15.321 24.701 -28.704 1.00 64.31 H new ATOM 0 HD12 LEU A 27 13.750 24.098 -28.126 1.00 64.31 H new ATOM 0 HD13 LEU A 27 14.941 22.965 -28.807 1.00 64.31 H new ATOM 0 HD21 LEU A 27 15.805 24.807 -31.120 1.00 60.43 H new ATOM 0 HD22 LEU A 27 15.444 23.076 -31.318 1.00 60.43 H new ATOM 0 HD23 LEU A 27 14.587 24.283 -32.307 1.00 60.43 H new ATOM 473 N GLN A 28 11.538 21.771 -33.643 1.00 31.02 N ATOM 474 CA GLN A 28 11.788 20.697 -34.596 1.00 64.52 C ATOM 475 C GLN A 28 11.731 21.216 -36.029 1.00 60.10 C ATOM 476 O GLN A 28 11.565 20.445 -36.974 1.00 71.43 O ATOM 477 CB GLN A 28 10.770 19.571 -34.408 1.00 14.22 C ATOM 478 CG GLN A 28 11.316 18.378 -33.641 1.00 62.33 C ATOM 479 CD GLN A 28 12.271 17.540 -34.469 1.00 72.10 C ATOM 480 OE1 GLN A 28 12.803 18.001 -35.479 1.00 61.54 O ATOM 481 NE2 GLN A 28 12.493 16.302 -34.044 1.00 71.42 N ATOM 0 H GLN A 28 10.595 22.157 -33.680 1.00 31.02 H new ATOM 0 HA GLN A 28 12.789 20.307 -34.410 1.00 64.52 H new ATOM 0 HB2 GLN A 28 9.900 19.963 -33.881 1.00 14.22 H new ATOM 0 HB3 GLN A 28 10.426 19.236 -35.387 1.00 14.22 H new ATOM 0 HG2 GLN A 28 11.830 18.730 -32.746 1.00 62.33 H new ATOM 0 HG3 GLN A 28 10.486 17.754 -33.308 1.00 62.33 H new ATOM 0 HE21 GLN A 28 12.030 15.961 -33.201 1.00 71.42 H new ATOM 0 HE22 GLN A 28 13.126 15.691 -34.560 1.00 71.42 H new