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= -1.52 K(o=-0.34,f=0.56) USER MOD Set 1.2: A 25 THR OG1 : rot 47:sc= 1.18 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -40:sc= 1.14 USER MOD Single : A 19 GLN : amide:sc= -0.952 X(o=-0.95,f=-0.87) USER MOD Single : A 21 THR OG1 : rot -102:sc= 0.133 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= -0.0321 X(o=-0.032,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 211 N TYR A 12 0.213 10.950 -16.326 1.00 3.02 N ATOM 212 CA TYR A 12 0.059 10.361 -17.651 1.00 32.25 C ATOM 213 C TYR A 12 -0.957 11.141 -18.479 1.00 11.41 C ATOM 214 O TYR A 12 -0.904 11.140 -19.709 1.00 12.33 O ATOM 215 CB TYR A 12 -0.377 8.899 -17.534 1.00 2.21 C ATOM 216 CG TYR A 12 -0.739 8.268 -18.859 1.00 73.21 C ATOM 217 CD1 TYR A 12 0.243 7.764 -19.703 1.00 33.12 C ATOM 218 CD2 TYR A 12 -2.064 8.174 -19.267 1.00 14.32 C ATOM 219 CE1 TYR A 12 -0.084 7.187 -20.915 1.00 30.03 C ATOM 220 CE2 TYR A 12 -2.401 7.598 -20.476 1.00 65.44 C ATOM 221 CZ TYR A 12 -1.407 7.106 -21.297 1.00 21.01 C ATOM 222 OH TYR A 12 -1.737 6.531 -22.503 1.00 24.33 O ATOM 0 HA TYR A 12 1.024 10.407 -18.156 1.00 32.25 H new ATOM 0 HB2 TYR A 12 0.427 8.324 -17.075 1.00 2.21 H new ATOM 0 HB3 TYR A 12 -1.235 8.837 -16.865 1.00 2.21 H new ATOM 0 HD1 TYR A 12 1.280 7.824 -19.406 1.00 33.12 H new ATOM 0 HD2 TYR A 12 -2.844 8.558 -18.627 1.00 14.32 H new ATOM 0 HE1 TYR A 12 0.692 6.802 -21.560 1.00 30.03 H new ATOM 0 HE2 TYR A 12 -3.436 7.533 -20.777 1.00 65.44 H new ATOM 0 HH TYR A 12 -2.710 6.552 -22.620 1.00 24.33 H new ATOM 232 N SER A 13 -1.882 11.808 -17.795 1.00 24.22 N ATOM 233 CA SER A 13 -2.913 12.591 -18.466 1.00 24.22 C ATOM 234 C SER A 13 -2.882 14.043 -17.999 1.00 21.01 C ATOM 235 O SER A 13 -3.890 14.747 -18.058 1.00 23.33 O ATOM 236 CB SER A 13 -4.294 11.988 -18.202 1.00 64.40 C ATOM 237 OG SER A 13 -5.307 12.723 -18.866 1.00 64.34 O ATOM 0 H SER A 13 -1.938 11.822 -16.777 1.00 24.22 H new ATOM 0 HA SER A 13 -2.713 12.567 -19.537 1.00 24.22 H new ATOM 0 HB2 SER A 13 -4.312 10.952 -18.539 1.00 64.40 H new ATOM 0 HB3 SER A 13 -4.491 11.978 -17.130 1.00 64.40 H new ATOM 0 HG SER A 13 -5.113 13.681 -18.800 1.00 64.34 H new ATOM 243 N ALA A 14 -1.717 14.484 -17.535 1.00 13.21 N ATOM 244 CA ALA A 14 -1.553 15.852 -17.060 1.00 13.34 C ATOM 245 C ALA A 14 -0.455 16.574 -17.833 1.00 1.22 C ATOM 246 O ALA A 14 -0.544 17.777 -18.081 1.00 72.20 O ATOM 247 CB ALA A 14 -1.245 15.860 -15.570 1.00 21.03 C ATOM 0 H ALA A 14 -0.873 13.914 -17.478 1.00 13.21 H new ATOM 0 HA ALA A 14 -2.489 16.384 -17.229 1.00 13.34 H new ATOM 0 HB1 ALA A 14 -1.125 16.888 -15.229 1.00 21.03 H new ATOM 0 HB2 ALA A 14 -2.065 15.391 -15.026 1.00 21.03 H new ATOM 0 HB3 ALA A 14 -0.324 15.307 -15.386 1.00 21.03 H new ATOM 253 N PHE A 15 0.581 15.833 -18.211 1.00 24.15 N ATOM 254 CA PHE A 15 1.699 16.403 -18.954 1.00 55.24 C ATOM 255 C PHE A 15 1.532 16.166 -20.453 1.00 11.25 C ATOM 256 O PHE A 15 2.059 16.918 -21.273 1.00 32.20 O ATOM 257 CB PHE A 15 3.020 15.799 -18.475 1.00 32.42 C ATOM 258 CG PHE A 15 3.913 16.785 -17.779 1.00 12.34 C ATOM 259 CD1 PHE A 15 4.551 17.787 -18.493 1.00 32.50 C ATOM 260 CD2 PHE A 15 4.115 16.711 -16.410 1.00 12.32 C ATOM 261 CE1 PHE A 15 5.373 18.696 -17.855 1.00 40.44 C ATOM 262 CE2 PHE A 15 4.935 17.619 -15.767 1.00 24.42 C ATOM 263 CZ PHE A 15 5.566 18.612 -16.491 1.00 23.44 C ATOM 0 H PHE A 15 0.670 14.836 -18.015 1.00 24.15 H new ATOM 0 HA PHE A 15 1.713 17.478 -18.772 1.00 55.24 H new ATOM 0 HB2 PHE A 15 2.807 14.972 -17.797 1.00 32.42 H new ATOM 0 HB3 PHE A 15 3.551 15.381 -19.331 1.00 32.42 H new ATOM 0 HD1 PHE A 15 4.404 17.858 -19.561 1.00 32.50 H new ATOM 0 HD2 PHE A 15 3.626 15.935 -15.839 1.00 12.32 H new ATOM 0 HE1 PHE A 15 5.864 19.472 -18.423 1.00 40.44 H new ATOM 0 HE2 PHE A 15 5.082 17.552 -14.699 1.00 24.42 H new ATOM 0 HZ PHE A 15 6.209 19.321 -15.991 1.00 23.44 H new ATOM 273 N ARG A 16 0.796 15.116 -20.801 1.00 71.11 N ATOM 274 CA ARG A 16 0.561 14.778 -22.200 1.00 11.13 C ATOM 275 C ARG A 16 -0.078 15.948 -22.942 1.00 0.42 C ATOM 276 O ARG A 16 0.076 16.086 -24.155 1.00 2.25 O ATOM 277 CB ARG A 16 -0.336 13.543 -22.304 1.00 40.24 C ATOM 278 CG ARG A 16 -0.657 13.143 -23.735 1.00 64.12 C ATOM 279 CD ARG A 16 -1.801 12.143 -23.791 1.00 14.51 C ATOM 280 NE ARG A 16 -1.508 11.025 -24.683 1.00 34.33 N ATOM 281 CZ ARG A 16 -0.629 10.070 -24.400 1.00 4.41 C ATOM 282 NH1 ARG A 16 0.040 10.099 -23.256 1.00 23.24 N ATOM 283 NH2 ARG A 16 -0.417 9.085 -25.263 1.00 30.34 N ATOM 0 H ARG A 16 0.352 14.485 -20.134 1.00 71.11 H new ATOM 0 HA ARG A 16 1.524 14.560 -22.662 1.00 11.13 H new ATOM 0 HB2 ARG A 16 0.151 12.707 -21.802 1.00 40.24 H new ATOM 0 HB3 ARG A 16 -1.268 13.735 -21.772 1.00 40.24 H new ATOM 0 HG2 ARG A 16 -0.919 14.030 -24.312 1.00 64.12 H new ATOM 0 HG3 ARG A 16 0.229 12.711 -24.200 1.00 64.12 H new ATOM 0 HD2 ARG A 16 -2.001 11.764 -22.789 1.00 14.51 H new ATOM 0 HD3 ARG A 16 -2.707 12.647 -24.127 1.00 14.51 H new ATOM 0 HE ARG A 16 -2.005 10.974 -25.572 1.00 34.33 H new ATOM 0 HH11 ARG A 16 -0.120 10.856 -22.591 1.00 23.24 H new ATOM 0 HH12 ARG A 16 0.714 9.365 -23.041 1.00 23.24 H new ATOM 0 HH21 ARG A 16 -0.929 9.060 -26.145 1.00 30.34 H new ATOM 0 HH22 ARG A 16 0.258 8.352 -25.045 1.00 30.34 H new ATOM 297 N GLY A 17 -0.797 16.789 -22.204 1.00 2.12 N ATOM 298 CA GLY A 17 -1.449 17.936 -22.809 1.00 23.13 C ATOM 299 C GLY A 17 -0.482 19.068 -23.096 1.00 30.40 C ATOM 300 O GLY A 17 -0.866 20.096 -23.654 1.00 33.42 O ATOM 0 H GLY A 17 -0.939 16.696 -21.198 1.00 2.12 H new ATOM 0 HA2 GLY A 17 -1.930 17.629 -23.738 1.00 23.13 H new ATOM 0 HA3 GLY A 17 -2.236 18.294 -22.146 1.00 23.13 H new ATOM 304 N VAL A 18 0.777 18.880 -22.713 1.00 10.12 N ATOM 305 CA VAL A 18 1.802 19.894 -22.932 1.00 32.22 C ATOM 306 C VAL A 18 2.812 19.437 -23.979 1.00 13.14 C ATOM 307 O VAL A 18 3.475 20.256 -24.613 1.00 43.52 O ATOM 308 CB VAL A 18 2.548 20.229 -21.627 1.00 33.04 C ATOM 309 CG1 VAL A 18 3.465 21.426 -21.828 1.00 31.42 C ATOM 310 CG2 VAL A 18 1.559 20.488 -20.500 1.00 0.11 C ATOM 0 H VAL A 18 1.112 18.035 -22.250 1.00 10.12 H new ATOM 0 HA VAL A 18 1.291 20.788 -23.290 1.00 32.22 H new ATOM 0 HB VAL A 18 3.163 19.373 -21.351 1.00 33.04 H new ATOM 0 HG11 VAL A 18 3.984 21.648 -20.895 1.00 31.42 H new ATOM 0 HG12 VAL A 18 4.196 21.198 -22.604 1.00 31.42 H new ATOM 0 HG13 VAL A 18 2.874 22.291 -22.129 1.00 31.42 H new ATOM 0 HG21 VAL A 18 2.103 20.723 -19.585 1.00 0.11 H new ATOM 0 HG22 VAL A 18 0.916 21.327 -20.766 1.00 0.11 H new ATOM 0 HG23 VAL A 18 0.948 19.599 -20.341 1.00 0.11 H new ATOM 320 N GLN A 19 2.922 18.124 -24.153 1.00 52.13 N ATOM 321 CA GLN A 19 3.852 17.558 -25.124 1.00 14.53 C ATOM 322 C GLN A 19 3.195 17.425 -26.494 1.00 15.44 C ATOM 323 O GLN A 19 3.257 16.369 -27.124 1.00 32.22 O ATOM 324 CB GLN A 19 4.349 16.192 -24.649 1.00 10.24 C ATOM 325 CG GLN A 19 3.242 15.161 -24.496 1.00 44.13 C ATOM 326 CD GLN A 19 3.329 14.055 -25.529 1.00 25.30 C ATOM 327 OE1 GLN A 19 4.343 13.362 -25.630 1.00 35.15 O ATOM 328 NE2 GLN A 19 2.265 13.882 -26.304 1.00 12.53 N ATOM 0 H GLN A 19 2.380 17.433 -23.635 1.00 52.13 H new ATOM 0 HA GLN A 19 4.701 18.235 -25.213 1.00 14.53 H new ATOM 0 HB2 GLN A 19 5.088 15.817 -25.357 1.00 10.24 H new ATOM 0 HB3 GLN A 19 4.857 16.312 -23.692 1.00 10.24 H new ATOM 0 HG2 GLN A 19 3.291 14.726 -23.498 1.00 44.13 H new ATOM 0 HG3 GLN A 19 2.275 15.657 -24.580 1.00 44.13 H new ATOM 0 HE21 GLN A 19 1.446 14.478 -26.186 1.00 12.53 H new ATOM 0 HE22 GLN A 19 2.267 13.153 -27.017 1.00 12.53 H new ATOM 337 N LEU A 20 2.565 18.503 -26.949 1.00 72.43 N ATOM 338 CA LEU A 20 1.895 18.507 -28.245 1.00 63.54 C ATOM 339 C LEU A 20 1.571 19.930 -28.686 1.00 52.24 C ATOM 340 O LEU A 20 1.814 20.308 -29.833 1.00 63.21 O ATOM 341 CB LEU A 20 0.613 17.675 -28.181 1.00 54.44 C ATOM 342 CG LEU A 20 -0.330 17.802 -29.379 1.00 4.11 C ATOM 343 CD1 LEU A 20 -0.503 16.457 -30.067 1.00 23.35 C ATOM 344 CD2 LEU A 20 -1.677 18.357 -28.941 1.00 34.51 C ATOM 0 H LEU A 20 2.504 19.385 -26.440 1.00 72.43 H new ATOM 0 HA LEU A 20 2.571 18.065 -28.977 1.00 63.54 H new ATOM 0 HB2 LEU A 20 0.889 16.626 -28.071 1.00 54.44 H new ATOM 0 HB3 LEU A 20 0.065 17.956 -27.282 1.00 54.44 H new ATOM 0 HG LEU A 20 0.112 18.497 -30.093 1.00 4.11 H new ATOM 0 HD11 LEU A 20 -1.177 16.567 -30.917 1.00 23.35 H new ATOM 0 HD12 LEU A 20 0.466 16.100 -30.416 1.00 23.35 H new ATOM 0 HD13 LEU A 20 -0.922 15.739 -29.362 1.00 23.35 H new ATOM 0 HD21 LEU A 20 -2.335 18.441 -29.806 1.00 34.51 H new ATOM 0 HD22 LEU A 20 -2.125 17.687 -28.207 1.00 34.51 H new ATOM 0 HD23 LEU A 20 -1.537 19.342 -28.495 1.00 34.51 H new ATOM 356 N THR A 21 1.021 20.718 -27.767 1.00 44.35 N ATOM 357 CA THR A 21 0.665 22.101 -28.061 1.00 34.43 C ATOM 358 C THR A 21 1.908 22.961 -28.253 1.00 25.41 C ATOM 359 O THR A 21 1.871 23.976 -28.948 1.00 45.21 O ATOM 360 CB THR A 21 -0.197 22.709 -26.938 1.00 74.51 C ATOM 361 OG1 THR A 21 0.122 22.091 -25.686 1.00 74.33 O ATOM 362 CG2 THR A 21 -1.678 22.529 -27.235 1.00 74.53 C ATOM 0 H THR A 21 0.813 20.422 -26.813 1.00 44.35 H new ATOM 0 HA THR A 21 0.089 22.089 -28.986 1.00 34.43 H new ATOM 0 HB THR A 21 0.019 23.776 -26.882 1.00 74.51 H new ATOM 0 HG1 THR A 21 -0.573 21.439 -25.456 1.00 74.33 H new ATOM 0 HG21 THR A 21 -2.267 22.966 -26.428 1.00 74.53 H new ATOM 0 HG22 THR A 21 -1.924 23.025 -28.174 1.00 74.53 H new ATOM 0 HG23 THR A 21 -1.906 21.466 -27.316 1.00 74.53 H new ATOM 370 N TYR A 22 3.009 22.548 -27.634 1.00 33.32 N ATOM 371 CA TYR A 22 4.264 23.282 -27.736 1.00 23.12 C ATOM 372 C TYR A 22 5.365 22.401 -28.320 1.00 14.12 C ATOM 373 O TYR A 22 6.438 22.885 -28.676 1.00 3.52 O ATOM 374 CB TYR A 22 4.688 23.802 -26.361 1.00 41.43 C ATOM 375 CG TYR A 22 5.663 24.956 -26.425 1.00 3.10 C ATOM 376 CD1 TYR A 22 5.409 26.063 -27.225 1.00 54.14 C ATOM 377 CD2 TYR A 22 6.840 24.939 -25.686 1.00 33.00 C ATOM 378 CE1 TYR A 22 6.297 27.119 -27.287 1.00 40.34 C ATOM 379 CE2 TYR A 22 7.733 25.991 -25.741 1.00 10.24 C ATOM 380 CZ TYR A 22 7.457 27.079 -26.543 1.00 24.11 C ATOM 381 OH TYR A 22 8.345 28.128 -26.601 1.00 45.42 O ATOM 0 H TYR A 22 3.057 21.709 -27.056 1.00 33.32 H new ATOM 0 HA TYR A 22 4.107 24.128 -28.405 1.00 23.12 H new ATOM 0 HB2 TYR A 22 3.801 24.117 -25.811 1.00 41.43 H new ATOM 0 HB3 TYR A 22 5.140 22.986 -25.797 1.00 41.43 H new ATOM 0 HD1 TYR A 22 4.501 26.098 -27.809 1.00 54.14 H new ATOM 0 HD2 TYR A 22 7.060 24.088 -25.058 1.00 33.00 H new ATOM 0 HE1 TYR A 22 6.084 27.971 -27.915 1.00 40.34 H new ATOM 0 HE2 TYR A 22 8.643 25.962 -25.159 1.00 10.24 H new ATOM 0 HH TYR A 22 9.109 27.942 -26.017 1.00 45.42 H new ATOM 391 N GLU A 23 5.088 21.104 -28.415 1.00 55.42 N ATOM 392 CA GLU A 23 6.054 20.155 -28.956 1.00 15.32 C ATOM 393 C GLU A 23 5.858 19.976 -30.459 1.00 13.24 C ATOM 394 O GLU A 23 6.744 19.484 -31.157 1.00 45.23 O ATOM 395 CB GLU A 23 5.925 18.804 -28.249 1.00 50.31 C ATOM 396 CG GLU A 23 6.620 18.755 -26.899 1.00 12.33 C ATOM 397 CD GLU A 23 6.769 17.342 -26.370 1.00 62.25 C ATOM 398 OE1 GLU A 23 6.565 16.391 -27.155 1.00 1.43 O ATOM 399 OE2 GLU A 23 7.090 17.186 -25.174 1.00 32.32 O ATOM 0 H GLU A 23 4.204 20.687 -28.125 1.00 55.42 H new ATOM 0 HA GLU A 23 7.053 20.554 -28.783 1.00 15.32 H new ATOM 0 HB2 GLU A 23 4.868 18.574 -28.113 1.00 50.31 H new ATOM 0 HB3 GLU A 23 6.340 18.027 -28.890 1.00 50.31 H new ATOM 0 HG2 GLU A 23 7.606 19.212 -26.985 1.00 12.33 H new ATOM 0 HG3 GLU A 23 6.054 19.350 -26.182 1.00 12.33 H new ATOM 406 N HIS A 24 4.690 20.378 -30.949 1.00 53.44 N ATOM 407 CA HIS A 24 4.376 20.263 -32.369 1.00 64.32 C ATOM 408 C HIS A 24 5.487 20.870 -33.222 1.00 34.42 C ATOM 409 O HIS A 24 5.837 20.337 -34.275 1.00 62.13 O ATOM 410 CB HIS A 24 3.047 20.951 -32.677 1.00 55.34 C ATOM 411 CG HIS A 24 3.053 22.422 -32.393 1.00 24.21 C ATOM 412 ND1 HIS A 24 2.710 23.372 -33.332 1.00 34.44 N ATOM 413 CD2 HIS A 24 3.363 23.104 -31.266 1.00 4.03 C ATOM 414 CE1 HIS A 24 2.810 24.574 -32.795 1.00 14.43 C ATOM 415 NE2 HIS A 24 3.204 24.440 -31.541 1.00 62.24 N ATOM 0 H HIS A 24 3.945 20.786 -30.384 1.00 53.44 H new ATOM 0 HA HIS A 24 4.292 19.204 -32.612 1.00 64.32 H new ATOM 0 HB2 HIS A 24 2.801 20.793 -33.727 1.00 55.34 H new ATOM 0 HB3 HIS A 24 2.259 20.479 -32.090 1.00 55.34 H new ATOM 0 HD2 HIS A 24 3.677 22.677 -30.325 1.00 4.03 H new ATOM 0 HE1 HIS A 24 2.605 25.508 -33.296 1.00 14.43 H new ATOM 0 HE2 HIS A 24 3.364 25.204 -30.884 1.00 62.24 H new ATOM 423 N THR A 25 6.037 21.988 -32.760 1.00 14.42 N ATOM 424 CA THR A 25 7.105 22.669 -33.480 1.00 62.24 C ATOM 425 C THR A 25 8.020 23.424 -32.523 1.00 14.41 C ATOM 426 O THR A 25 7.773 24.586 -32.201 1.00 53.22 O ATOM 427 CB THR A 25 6.542 23.656 -34.520 1.00 71.54 C ATOM 428 OG1 THR A 25 5.815 24.699 -33.862 1.00 43.21 O ATOM 429 CG2 THR A 25 5.631 22.941 -35.507 1.00 33.53 C ATOM 0 H THR A 25 5.760 22.441 -31.889 1.00 14.42 H new ATOM 0 HA THR A 25 7.679 21.899 -33.995 1.00 62.24 H new ATOM 0 HB THR A 25 7.379 24.088 -35.069 1.00 71.54 H new ATOM 0 HG1 THR A 25 6.344 25.044 -33.113 1.00 43.21 H new ATOM 0 HG21 THR A 25 5.245 23.658 -36.232 1.00 33.53 H new ATOM 0 HG22 THR A 25 6.195 22.167 -36.027 1.00 33.53 H new ATOM 0 HG23 THR A 25 4.799 22.485 -34.970 1.00 33.53 H new ATOM 437 N MET A 26 9.077 22.757 -32.071 1.00 53.43 N ATOM 438 CA MET A 26 10.029 23.368 -31.151 1.00 43.14 C ATOM 439 C MET A 26 11.389 22.683 -31.243 1.00 43.44 C ATOM 440 O MET A 26 12.431 23.333 -31.141 1.00 31.14 O ATOM 441 CB MET A 26 9.504 23.294 -29.716 1.00 42.44 C ATOM 442 CG MET A 26 9.596 21.905 -29.106 1.00 50.23 C ATOM 443 SD MET A 26 9.057 21.865 -27.386 1.00 43.10 S ATOM 444 CE MET A 26 10.633 21.762 -26.540 1.00 53.02 C ATOM 0 H MET A 26 9.296 21.794 -32.327 1.00 53.43 H new ATOM 0 HA MET A 26 10.148 24.414 -31.433 1.00 43.14 H new ATOM 0 HB2 MET A 26 10.066 23.992 -29.096 1.00 42.44 H new ATOM 0 HB3 MET A 26 8.464 23.620 -29.701 1.00 42.44 H new ATOM 0 HG2 MET A 26 8.987 21.215 -29.690 1.00 50.23 H new ATOM 0 HG3 MET A 26 10.626 21.552 -29.168 1.00 50.23 H new ATOM 0 HE1 MET A 26 10.467 21.729 -25.463 1.00 53.02 H new ATOM 0 HE2 MET A 26 11.156 20.859 -26.854 1.00 53.02 H new ATOM 0 HE3 MET A 26 11.237 22.635 -26.787 1.00 53.02 H new ATOM 454 N LEU A 27 11.373 21.369 -31.437 1.00 41.30 N ATOM 455 CA LEU A 27 12.606 20.596 -31.543 1.00 13.24 C ATOM 456 C LEU A 27 12.718 19.934 -32.912 1.00 53.33 C ATOM 457 O LEU A 27 13.742 19.335 -33.240 1.00 55.52 O ATOM 458 CB LEU A 27 12.660 19.533 -30.444 1.00 10.31 C ATOM 459 CG LEU A 27 11.948 18.215 -30.750 1.00 22.04 C ATOM 460 CD1 LEU A 27 12.213 17.198 -29.650 1.00 62.14 C ATOM 461 CD2 LEU A 27 10.453 18.443 -30.919 1.00 22.21 C ATOM 0 H LEU A 27 10.520 20.816 -31.524 1.00 41.30 H new ATOM 0 HA LEU A 27 13.446 21.280 -31.421 1.00 13.24 H new ATOM 0 HB2 LEU A 27 13.706 19.316 -30.227 1.00 10.31 H new ATOM 0 HB3 LEU A 27 12.227 19.955 -29.537 1.00 10.31 H new ATOM 0 HG LEU A 27 12.343 17.819 -31.686 1.00 22.04 H new ATOM 0 HD11 LEU A 27 11.699 16.266 -29.884 1.00 62.14 H new ATOM 0 HD12 LEU A 27 13.285 17.012 -29.577 1.00 62.14 H new ATOM 0 HD13 LEU A 27 11.846 17.586 -28.700 1.00 62.14 H new ATOM 0 HD21 LEU A 27 9.963 17.494 -31.136 1.00 22.21 H new ATOM 0 HD22 LEU A 27 10.043 18.862 -30.000 1.00 22.21 H new ATOM 0 HD23 LEU A 27 10.282 19.137 -31.742 1.00 22.21 H new ATOM 473 N GLN A 28 11.659 20.049 -33.707 1.00 71.24 N ATOM 474 CA GLN A 28 11.640 19.462 -35.042 1.00 53.43 C ATOM 475 C GLN A 28 12.064 20.484 -36.092 1.00 3.21 C ATOM 476 O GLN A 28 11.775 20.329 -37.278 1.00 70.54 O ATOM 477 CB GLN A 28 10.243 18.929 -35.368 1.00 45.21 C ATOM 478 CG GLN A 28 10.031 17.484 -34.947 1.00 53.02 C ATOM 479 CD GLN A 28 9.988 16.533 -36.127 1.00 25.21 C ATOM 480 OE1 GLN A 28 10.688 16.728 -37.122 1.00 35.34 O ATOM 481 NE2 GLN A 28 9.166 15.496 -36.022 1.00 70.51 N ATOM 0 H GLN A 28 10.804 20.543 -33.450 1.00 71.24 H new ATOM 0 HA GLN A 28 12.350 18.635 -35.058 1.00 53.43 H new ATOM 0 HB2 GLN A 28 9.500 19.555 -34.875 1.00 45.21 H new ATOM 0 HB3 GLN A 28 10.071 19.015 -36.441 1.00 45.21 H new ATOM 0 HG2 GLN A 28 10.833 17.184 -34.273 1.00 53.02 H new ATOM 0 HG3 GLN A 28 9.099 17.405 -34.388 1.00 53.02 H new ATOM 0 HE21 GLN A 28 8.605 15.374 -35.179 1.00 70.51 H new ATOM 0 HE22 GLN A 28 9.096 14.822 -36.784 1.00 70.51 H new