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= -2.43 K(o=-1.7,f=-2.6!) USER MOD Set 1.2: A 25 THR OG1 : rot 50:sc= 0.68 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= -1.29 K(o=-1.3,f=-1.8) USER MOD Single : A 21 THR OG1 : rot 92:sc= 1.06 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= -0.0301 K(o=-0.03,f=-0.8) USER MOD ----------------------------------------------------------------- ATOM 211 N TYR A 12 1.963 9.811 -16.974 1.00 23.55 N ATOM 212 CA TYR A 12 1.235 9.311 -18.134 1.00 12.23 C ATOM 213 C TYR A 12 0.776 10.461 -19.025 1.00 50.12 C ATOM 214 O TYR A 12 0.594 10.292 -20.231 1.00 5.31 O ATOM 215 CB TYR A 12 0.028 8.484 -17.687 1.00 52.51 C ATOM 216 CG TYR A 12 -0.722 7.841 -18.832 1.00 21.45 C ATOM 217 CD1 TYR A 12 -0.254 6.676 -19.427 1.00 21.21 C ATOM 218 CD2 TYR A 12 -1.899 8.397 -19.317 1.00 32.13 C ATOM 219 CE1 TYR A 12 -0.935 6.085 -20.473 1.00 73.21 C ATOM 220 CE2 TYR A 12 -2.588 7.812 -20.362 1.00 31.14 C ATOM 221 CZ TYR A 12 -2.102 6.656 -20.937 1.00 1.43 C ATOM 222 OH TYR A 12 -2.784 6.070 -21.978 1.00 34.22 O ATOM 0 HA TYR A 12 1.909 8.676 -18.709 1.00 12.23 H new ATOM 0 HB2 TYR A 12 0.365 7.706 -17.002 1.00 52.51 H new ATOM 0 HB3 TYR A 12 -0.655 9.125 -17.130 1.00 52.51 H new ATOM 0 HD1 TYR A 12 0.658 6.225 -19.065 1.00 21.21 H new ATOM 0 HD2 TYR A 12 -2.282 9.302 -18.869 1.00 32.13 H new ATOM 0 HE1 TYR A 12 -0.556 5.181 -20.925 1.00 73.21 H new ATOM 0 HE2 TYR A 12 -3.502 8.257 -20.727 1.00 31.14 H new ATOM 0 HH TYR A 12 -3.585 6.597 -22.182 1.00 34.22 H new ATOM 232 N SER A 13 0.591 11.631 -18.422 1.00 40.23 N ATOM 233 CA SER A 13 0.150 12.810 -19.159 1.00 65.34 C ATOM 234 C SER A 13 1.102 13.980 -18.931 1.00 12.40 C ATOM 235 O SER A 13 0.707 15.142 -19.022 1.00 14.34 O ATOM 236 CB SER A 13 -1.267 13.200 -18.738 1.00 55.31 C ATOM 237 OG SER A 13 -2.062 13.530 -19.864 1.00 45.24 O ATOM 0 H SER A 13 0.740 11.788 -17.425 1.00 40.23 H new ATOM 0 HA SER A 13 0.151 12.566 -20.221 1.00 65.34 H new ATOM 0 HB2 SER A 13 -1.727 12.376 -18.193 1.00 55.31 H new ATOM 0 HB3 SER A 13 -1.226 14.050 -18.056 1.00 55.31 H new ATOM 0 HG SER A 13 -2.964 13.774 -19.568 1.00 45.24 H new ATOM 243 N ALA A 14 2.358 13.664 -18.634 1.00 0.50 N ATOM 244 CA ALA A 14 3.367 14.689 -18.394 1.00 60.33 C ATOM 245 C ALA A 14 4.693 14.317 -19.049 1.00 22.32 C ATOM 246 O ALA A 14 5.757 14.756 -18.612 1.00 23.20 O ATOM 247 CB ALA A 14 3.556 14.904 -16.900 1.00 12.01 C ATOM 0 H ALA A 14 2.701 12.707 -18.554 1.00 0.50 H new ATOM 0 HA ALA A 14 3.018 15.619 -18.842 1.00 60.33 H new ATOM 0 HB1 ALA A 14 4.312 15.672 -16.736 1.00 12.01 H new ATOM 0 HB2 ALA A 14 2.613 15.223 -16.456 1.00 12.01 H new ATOM 0 HB3 ALA A 14 3.879 13.972 -16.436 1.00 12.01 H new ATOM 253 N PHE A 15 4.622 13.504 -20.098 1.00 45.31 N ATOM 254 CA PHE A 15 5.818 13.072 -20.812 1.00 22.21 C ATOM 255 C PHE A 15 5.493 12.735 -22.264 1.00 53.02 C ATOM 256 O PHE A 15 6.132 13.240 -23.188 1.00 35.43 O ATOM 257 CB PHE A 15 6.438 11.855 -20.121 1.00 43.42 C ATOM 258 CG PHE A 15 7.939 11.829 -20.187 1.00 74.32 C ATOM 259 CD1 PHE A 15 8.699 12.484 -19.232 1.00 20.31 C ATOM 260 CD2 PHE A 15 8.589 11.148 -21.204 1.00 55.22 C ATOM 261 CE1 PHE A 15 10.080 12.461 -19.291 1.00 14.21 C ATOM 262 CE2 PHE A 15 9.969 11.122 -21.268 1.00 60.11 C ATOM 263 CZ PHE A 15 10.715 11.779 -20.309 1.00 64.55 C ATOM 0 H PHE A 15 3.749 13.131 -20.472 1.00 45.31 H new ATOM 0 HA PHE A 15 6.535 13.893 -20.800 1.00 22.21 H new ATOM 0 HB2 PHE A 15 6.128 11.843 -19.076 1.00 43.42 H new ATOM 0 HB3 PHE A 15 6.046 10.947 -20.580 1.00 43.42 H new ATOM 0 HD1 PHE A 15 8.207 13.018 -18.433 1.00 20.31 H new ATOM 0 HD2 PHE A 15 8.010 10.632 -21.955 1.00 55.22 H new ATOM 0 HE1 PHE A 15 10.662 12.976 -18.541 1.00 14.21 H new ATOM 0 HE2 PHE A 15 10.464 10.589 -22.067 1.00 60.11 H new ATOM 0 HZ PHE A 15 11.794 11.759 -20.356 1.00 64.55 H new ATOM 273 N ARG A 16 4.495 11.878 -22.457 1.00 41.53 N ATOM 274 CA ARG A 16 4.085 11.472 -23.796 1.00 43.32 C ATOM 275 C ARG A 16 3.044 12.434 -24.361 1.00 70.13 C ATOM 276 O ARG A 16 2.891 12.556 -25.576 1.00 3.12 O ATOM 277 CB ARG A 16 3.521 10.050 -23.771 1.00 3.53 C ATOM 278 CG ARG A 16 2.133 9.957 -23.159 1.00 71.13 C ATOM 279 CD ARG A 16 1.059 9.840 -24.230 1.00 4.40 C ATOM 280 NE ARG A 16 1.163 8.589 -24.976 1.00 24.15 N ATOM 281 CZ ARG A 16 0.714 7.424 -24.522 1.00 53.04 C ATOM 282 NH1 ARG A 16 0.132 7.351 -23.333 1.00 41.41 N ATOM 283 NH2 ARG A 16 0.845 6.329 -25.260 1.00 20.44 N ATOM 0 H ARG A 16 3.956 11.452 -21.703 1.00 41.53 H new ATOM 0 HA ARG A 16 4.964 11.495 -24.440 1.00 43.32 H new ATOM 0 HB2 ARG A 16 3.486 9.664 -24.790 1.00 3.53 H new ATOM 0 HB3 ARG A 16 4.200 9.408 -23.210 1.00 3.53 H new ATOM 0 HG2 ARG A 16 2.083 9.093 -22.496 1.00 71.13 H new ATOM 0 HG3 ARG A 16 1.944 10.839 -22.547 1.00 71.13 H new ATOM 0 HD2 ARG A 16 0.075 9.904 -23.765 1.00 4.40 H new ATOM 0 HD3 ARG A 16 1.141 10.681 -24.919 1.00 4.40 H new ATOM 0 HE ARG A 16 1.604 8.611 -25.895 1.00 24.15 H new ATOM 0 HH11 ARG A 16 0.028 8.191 -22.764 1.00 41.41 H new ATOM 0 HH12 ARG A 16 -0.212 6.455 -22.988 1.00 41.41 H new ATOM 0 HH21 ARG A 16 1.291 6.382 -26.176 1.00 20.44 H new ATOM 0 HH22 ARG A 16 0.500 5.435 -24.911 1.00 20.44 H new ATOM 297 N GLY A 17 2.329 13.115 -23.470 1.00 62.43 N ATOM 298 CA GLY A 17 1.311 14.056 -23.899 1.00 61.21 C ATOM 299 C GLY A 17 1.887 15.414 -24.248 1.00 20.12 C ATOM 300 O GLY A 17 1.241 16.215 -24.924 1.00 4.25 O ATOM 0 H GLY A 17 2.437 13.032 -22.459 1.00 62.43 H new ATOM 0 HA2 GLY A 17 0.790 13.652 -24.767 1.00 61.21 H new ATOM 0 HA3 GLY A 17 0.571 14.171 -23.108 1.00 61.21 H new ATOM 304 N VAL A 18 3.105 15.675 -23.785 1.00 24.03 N ATOM 305 CA VAL A 18 3.768 16.946 -24.051 1.00 63.00 C ATOM 306 C VAL A 18 4.638 16.861 -25.300 1.00 70.03 C ATOM 307 O VAL A 18 5.017 17.881 -25.874 1.00 40.34 O ATOM 308 CB VAL A 18 4.641 17.384 -22.860 1.00 42.10 C ATOM 309 CG1 VAL A 18 5.155 18.801 -23.067 1.00 21.30 C ATOM 310 CG2 VAL A 18 3.860 17.276 -21.559 1.00 51.32 C ATOM 0 H VAL A 18 3.653 15.023 -23.224 1.00 24.03 H new ATOM 0 HA VAL A 18 2.983 17.686 -24.208 1.00 63.00 H new ATOM 0 HB VAL A 18 5.501 16.717 -22.797 1.00 42.10 H new ATOM 0 HG11 VAL A 18 5.770 19.093 -22.216 1.00 21.30 H new ATOM 0 HG12 VAL A 18 5.753 18.842 -23.977 1.00 21.30 H new ATOM 0 HG13 VAL A 18 4.311 19.485 -23.157 1.00 21.30 H new ATOM 0 HG21 VAL A 18 4.492 17.589 -20.728 1.00 51.32 H new ATOM 0 HG22 VAL A 18 2.981 17.918 -21.608 1.00 51.32 H new ATOM 0 HG23 VAL A 18 3.547 16.243 -21.407 1.00 51.32 H new ATOM 320 N GLN A 19 4.950 15.638 -25.715 1.00 73.55 N ATOM 321 CA GLN A 19 5.775 15.420 -26.897 1.00 63.34 C ATOM 322 C GLN A 19 4.914 15.315 -28.152 1.00 12.34 C ATOM 323 O GLN A 19 5.094 14.410 -28.968 1.00 12.43 O ATOM 324 CB GLN A 19 6.614 14.151 -26.733 1.00 73.21 C ATOM 325 CG GLN A 19 5.782 12.895 -26.527 1.00 64.23 C ATOM 326 CD GLN A 19 6.634 11.666 -26.278 1.00 31.25 C ATOM 327 OE1 GLN A 19 7.674 11.740 -25.623 1.00 20.45 O ATOM 328 NE2 GLN A 19 6.196 10.526 -26.799 1.00 62.14 N ATOM 0 H GLN A 19 4.644 14.783 -25.250 1.00 73.55 H new ATOM 0 HA GLN A 19 6.441 16.276 -27.006 1.00 63.34 H new ATOM 0 HB2 GLN A 19 7.239 14.022 -27.616 1.00 73.21 H new ATOM 0 HB3 GLN A 19 7.285 14.276 -25.883 1.00 73.21 H new ATOM 0 HG2 GLN A 19 5.109 13.044 -25.682 1.00 64.23 H new ATOM 0 HG3 GLN A 19 5.158 12.728 -27.405 1.00 64.23 H new ATOM 0 HE21 GLN A 19 5.328 10.510 -27.335 1.00 62.14 H new ATOM 0 HE22 GLN A 19 6.727 9.666 -26.663 1.00 62.14 H new ATOM 337 N LEU A 20 3.977 16.246 -28.299 1.00 64.10 N ATOM 338 CA LEU A 20 3.087 16.259 -29.454 1.00 73.33 C ATOM 339 C LEU A 20 2.221 17.515 -29.461 1.00 23.22 C ATOM 340 O LEU A 20 1.941 18.084 -30.516 1.00 74.23 O ATOM 341 CB LEU A 20 2.198 15.013 -29.452 1.00 43.50 C ATOM 342 CG LEU A 20 1.089 14.979 -30.503 1.00 75.24 C ATOM 343 CD1 LEU A 20 1.382 13.920 -31.555 1.00 22.02 C ATOM 344 CD2 LEU A 20 -0.260 14.722 -29.847 1.00 71.40 C ATOM 0 H LEU A 20 3.814 17.001 -27.633 1.00 64.10 H new ATOM 0 HA LEU A 20 3.701 16.259 -30.354 1.00 73.33 H new ATOM 0 HB2 LEU A 20 2.833 14.138 -29.594 1.00 43.50 H new ATOM 0 HB3 LEU A 20 1.741 14.919 -28.467 1.00 43.50 H new ATOM 0 HG LEU A 20 1.052 15.951 -30.996 1.00 75.24 H new ATOM 0 HD11 LEU A 20 0.581 13.911 -32.295 1.00 22.02 H new ATOM 0 HD12 LEU A 20 2.328 14.148 -32.047 1.00 22.02 H new ATOM 0 HD13 LEU A 20 1.447 12.942 -31.078 1.00 22.02 H new ATOM 0 HD21 LEU A 20 -1.038 14.701 -30.610 1.00 71.40 H new ATOM 0 HD22 LEU A 20 -0.235 13.764 -29.328 1.00 71.40 H new ATOM 0 HD23 LEU A 20 -0.474 15.517 -29.132 1.00 71.40 H new ATOM 356 N THR A 21 1.802 17.945 -28.275 1.00 30.54 N ATOM 357 CA THR A 21 0.970 19.134 -28.143 1.00 33.40 C ATOM 358 C THR A 21 1.822 20.381 -27.940 1.00 53.44 C ATOM 359 O THR A 21 1.378 21.498 -28.210 1.00 3.03 O ATOM 360 CB THR A 21 -0.016 19.002 -26.966 1.00 42.25 C ATOM 361 OG1 THR A 21 -0.337 17.624 -26.748 1.00 73.03 O ATOM 362 CG2 THR A 21 -1.290 19.789 -27.237 1.00 64.41 C ATOM 0 H THR A 21 2.026 17.487 -27.392 1.00 30.54 H new ATOM 0 HA THR A 21 0.406 19.230 -29.071 1.00 33.40 H new ATOM 0 HB THR A 21 0.460 19.409 -26.074 1.00 42.25 H new ATOM 0 HG1 THR A 21 0.285 17.243 -26.093 1.00 73.03 H new ATOM 0 HG21 THR A 21 -1.971 19.681 -26.393 1.00 64.41 H new ATOM 0 HG22 THR A 21 -1.045 20.842 -27.373 1.00 64.41 H new ATOM 0 HG23 THR A 21 -1.768 19.408 -28.140 1.00 64.41 H new ATOM 370 N TYR A 22 3.046 20.185 -27.465 1.00 64.12 N ATOM 371 CA TYR A 22 3.960 21.295 -27.225 1.00 3.30 C ATOM 372 C TYR A 22 5.259 21.111 -28.004 1.00 73.43 C ATOM 373 O TYR A 22 6.244 21.807 -27.763 1.00 21.23 O ATOM 374 CB TYR A 22 4.263 21.420 -25.731 1.00 14.32 C ATOM 375 CG TYR A 22 4.217 22.843 -25.221 1.00 34.14 C ATOM 376 CD1 TYR A 22 3.098 23.640 -25.427 1.00 14.22 C ATOM 377 CD2 TYR A 22 5.292 23.389 -24.531 1.00 43.53 C ATOM 378 CE1 TYR A 22 3.052 24.941 -24.963 1.00 72.41 C ATOM 379 CE2 TYR A 22 5.255 24.689 -24.063 1.00 33.53 C ATOM 380 CZ TYR A 22 4.133 25.460 -24.282 1.00 15.15 C ATOM 381 OH TYR A 22 4.090 26.755 -23.817 1.00 22.32 O ATOM 0 H TYR A 22 3.429 19.267 -27.238 1.00 64.12 H new ATOM 0 HA TYR A 22 3.477 22.209 -27.570 1.00 3.30 H new ATOM 0 HB2 TYR A 22 3.546 20.819 -25.172 1.00 14.32 H new ATOM 0 HB3 TYR A 22 5.251 21.004 -25.533 1.00 14.32 H new ATOM 0 HD1 TYR A 22 2.249 23.236 -25.959 1.00 14.22 H new ATOM 0 HD2 TYR A 22 6.172 22.787 -24.357 1.00 43.53 H new ATOM 0 HE1 TYR A 22 2.175 25.548 -25.133 1.00 72.41 H new ATOM 0 HE2 TYR A 22 6.100 25.098 -23.529 1.00 33.53 H new ATOM 0 HH TYR A 22 4.930 26.966 -23.358 1.00 22.32 H new ATOM 391 N GLU A 23 5.250 20.167 -28.941 1.00 1.21 N ATOM 392 CA GLU A 23 6.427 19.890 -29.756 1.00 51.32 C ATOM 393 C GLU A 23 6.155 20.197 -31.226 1.00 72.52 C ATOM 394 O GLU A 23 7.074 20.492 -31.991 1.00 32.21 O ATOM 395 CB GLU A 23 6.852 18.429 -29.598 1.00 74.25 C ATOM 396 CG GLU A 23 7.699 18.171 -28.364 1.00 44.11 C ATOM 397 CD GLU A 23 8.462 16.863 -28.443 1.00 21.11 C ATOM 398 OE1 GLU A 23 8.266 16.119 -29.426 1.00 54.25 O ATOM 399 OE2 GLU A 23 9.256 16.583 -27.520 1.00 42.53 O ATOM 0 H GLU A 23 4.442 19.582 -29.154 1.00 1.21 H new ATOM 0 HA GLU A 23 7.236 20.535 -29.412 1.00 51.32 H new ATOM 0 HB2 GLU A 23 5.961 17.803 -29.554 1.00 74.25 H new ATOM 0 HB3 GLU A 23 7.412 18.125 -30.482 1.00 74.25 H new ATOM 0 HG2 GLU A 23 8.405 18.992 -28.234 1.00 44.11 H new ATOM 0 HG3 GLU A 23 7.057 18.160 -27.483 1.00 44.11 H new ATOM 406 N HIS A 24 4.886 20.123 -31.615 1.00 13.43 N ATOM 407 CA HIS A 24 4.491 20.393 -32.993 1.00 23.40 C ATOM 408 C HIS A 24 5.048 21.732 -33.466 1.00 4.03 C ATOM 409 O HIS A 24 5.472 21.870 -34.614 1.00 4.44 O ATOM 410 CB HIS A 24 2.968 20.387 -33.120 1.00 53.21 C ATOM 411 CG HIS A 24 2.294 21.436 -32.290 1.00 33.33 C ATOM 412 ND1 HIS A 24 1.484 22.414 -32.826 1.00 15.43 N ATOM 413 CD2 HIS A 24 2.312 21.654 -30.954 1.00 54.00 C ATOM 414 CE1 HIS A 24 1.034 23.190 -31.856 1.00 13.42 C ATOM 415 NE2 HIS A 24 1.521 22.750 -30.710 1.00 2.11 N ATOM 0 H HIS A 24 4.114 19.878 -30.995 1.00 13.43 H new ATOM 0 HA HIS A 24 4.903 19.605 -33.624 1.00 23.40 H new ATOM 0 HB2 HIS A 24 2.698 20.534 -34.166 1.00 53.21 H new ATOM 0 HB3 HIS A 24 2.591 19.407 -32.828 1.00 53.21 H new ATOM 0 HD2 HIS A 24 2.848 21.074 -30.217 1.00 54.00 H new ATOM 0 HE1 HIS A 24 0.379 24.040 -31.979 1.00 13.42 H new ATOM 0 HE2 HIS A 24 1.339 23.158 -29.793 1.00 2.11 H new ATOM 423 N THR A 25 5.044 22.718 -32.573 1.00 72.44 N ATOM 424 CA THR A 25 5.546 24.046 -32.899 1.00 44.15 C ATOM 425 C THR A 25 6.442 24.583 -31.789 1.00 15.34 C ATOM 426 O THR A 25 6.040 25.461 -31.025 1.00 42.34 O ATOM 427 CB THR A 25 4.394 25.039 -33.140 1.00 11.40 C ATOM 428 OG1 THR A 25 3.578 25.137 -31.967 1.00 61.52 O ATOM 429 CG2 THR A 25 3.541 24.603 -34.322 1.00 45.21 C ATOM 0 H THR A 25 4.698 22.621 -31.618 1.00 72.44 H new ATOM 0 HA THR A 25 6.128 23.948 -33.816 1.00 44.15 H new ATOM 0 HB THR A 25 4.826 26.014 -33.364 1.00 11.40 H new ATOM 0 HG1 THR A 25 4.148 25.289 -31.184 1.00 61.52 H new ATOM 0 HG21 THR A 25 2.734 25.320 -34.472 1.00 45.21 H new ATOM 0 HG22 THR A 25 4.158 24.558 -35.219 1.00 45.21 H new ATOM 0 HG23 THR A 25 3.119 23.618 -34.122 1.00 45.21 H new ATOM 437 N MET A 26 7.656 24.051 -31.704 1.00 63.13 N ATOM 438 CA MET A 26 8.609 24.479 -30.687 1.00 1.31 C ATOM 439 C MET A 26 9.942 24.868 -31.319 1.00 73.03 C ATOM 440 O MET A 26 10.299 26.046 -31.364 1.00 61.10 O ATOM 441 CB MET A 26 8.824 23.367 -29.659 1.00 4.14 C ATOM 442 CG MET A 26 8.353 23.733 -28.260 1.00 61.34 C ATOM 443 SD MET A 26 9.373 25.007 -27.495 1.00 0.42 S ATOM 444 CE MET A 26 8.167 26.311 -27.261 1.00 60.13 C ATOM 0 H MET A 26 8.004 23.322 -32.327 1.00 63.13 H new ATOM 0 HA MET A 26 8.197 25.354 -30.184 1.00 1.31 H new ATOM 0 HB2 MET A 26 8.297 22.472 -29.989 1.00 4.14 H new ATOM 0 HB3 MET A 26 9.884 23.117 -29.623 1.00 4.14 H new ATOM 0 HG2 MET A 26 7.321 24.080 -28.307 1.00 61.34 H new ATOM 0 HG3 MET A 26 8.361 22.841 -27.633 1.00 61.34 H new ATOM 0 HE1 MET A 26 8.647 27.171 -26.795 1.00 60.13 H new ATOM 0 HE2 MET A 26 7.756 26.604 -28.227 1.00 60.13 H new ATOM 0 HE3 MET A 26 7.363 25.952 -26.618 1.00 60.13 H new ATOM 454 N LEU A 27 10.673 23.872 -31.807 1.00 30.25 N ATOM 455 CA LEU A 27 11.967 24.110 -32.437 1.00 21.34 C ATOM 456 C LEU A 27 11.957 23.652 -33.892 1.00 33.25 C ATOM 457 O LEU A 27 13.004 23.354 -34.465 1.00 71.31 O ATOM 458 CB LEU A 27 13.072 23.382 -31.669 1.00 32.32 C ATOM 459 CG LEU A 27 14.304 24.215 -31.314 1.00 70.14 C ATOM 460 CD1 LEU A 27 14.266 24.628 -29.851 1.00 40.34 C ATOM 461 CD2 LEU A 27 15.578 23.440 -31.619 1.00 34.44 C ATOM 0 H LEU A 27 10.392 22.892 -31.779 1.00 30.25 H new ATOM 0 HA LEU A 27 12.163 25.182 -32.414 1.00 21.34 H new ATOM 0 HB2 LEU A 27 12.646 22.988 -30.746 1.00 32.32 H new ATOM 0 HB3 LEU A 27 13.395 22.526 -32.262 1.00 32.32 H new ATOM 0 HG LEU A 27 14.297 25.118 -31.925 1.00 70.14 H new ATOM 0 HD11 LEU A 27 15.151 25.220 -29.617 1.00 40.34 H new ATOM 0 HD12 LEU A 27 13.372 25.222 -29.664 1.00 40.34 H new ATOM 0 HD13 LEU A 27 14.248 23.738 -29.222 1.00 40.34 H new ATOM 0 HD21 LEU A 27 16.445 24.048 -31.360 1.00 34.44 H new ATOM 0 HD22 LEU A 27 15.593 22.520 -31.035 1.00 34.44 H new ATOM 0 HD23 LEU A 27 15.610 23.196 -32.681 1.00 34.44 H new ATOM 473 N GLN A 28 10.767 23.601 -34.482 1.00 61.20 N ATOM 474 CA GLN A 28 10.622 23.181 -35.871 1.00 35.13 C ATOM 475 C GLN A 28 10.112 24.329 -36.736 1.00 32.30 C ATOM 476 O GLN A 28 9.565 24.110 -37.817 1.00 54.20 O ATOM 477 CB GLN A 28 9.666 21.990 -35.968 1.00 44.01 C ATOM 478 CG GLN A 28 10.366 20.642 -35.906 1.00 3.14 C ATOM 479 CD GLN A 28 11.024 20.265 -37.218 1.00 64.22 C ATOM 480 OE1 GLN A 28 10.479 20.514 -38.294 1.00 32.24 O ATOM 481 NE2 GLN A 28 12.204 19.661 -37.137 1.00 62.31 N ATOM 0 H GLN A 28 9.891 23.845 -34.021 1.00 61.20 H new ATOM 0 HA GLN A 28 11.603 22.881 -36.239 1.00 35.13 H new ATOM 0 HB2 GLN A 28 8.940 22.051 -35.157 1.00 44.01 H new ATOM 0 HB3 GLN A 28 9.108 22.058 -36.902 1.00 44.01 H new ATOM 0 HG2 GLN A 28 11.120 20.664 -35.119 1.00 3.14 H new ATOM 0 HG3 GLN A 28 9.643 19.874 -35.633 1.00 3.14 H new ATOM 0 HE21 GLN A 28 12.620 19.474 -36.224 1.00 62.31 H new ATOM 0 HE22 GLN A 28 12.695 19.384 -37.987 1.00 62.31 H new