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= -1.15 X(o=-0.027,f=-0.022) USER MOD Set 1.2: A 25 THR OG1 : rot 42:sc= 1.12 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -50:sc= 0.26 USER MOD Single : A 19 GLN : amide:sc= -0.751 X(o=-0.75,f=-0.93) USER MOD Single : A 21 THR OG1 : rot 108:sc= 0.0315 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= -0.0474 K(o=-0.047,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 211 N TYR A 12 3.444 10.918 -15.172 1.00 44.44 N ATOM 212 CA TYR A 12 3.380 10.434 -16.546 1.00 64.21 C ATOM 213 C TYR A 12 2.085 10.875 -17.220 1.00 14.33 C ATOM 214 O TYR A 12 1.604 10.228 -18.150 1.00 14.32 O ATOM 215 CB TYR A 12 3.490 8.908 -16.577 1.00 0.44 C ATOM 216 CG TYR A 12 3.808 8.351 -17.946 1.00 2.52 C ATOM 217 CD1 TYR A 12 5.034 8.600 -18.551 1.00 71.40 C ATOM 218 CD2 TYR A 12 2.883 7.576 -18.634 1.00 11.01 C ATOM 219 CE1 TYR A 12 5.328 8.093 -19.802 1.00 43.41 C ATOM 220 CE2 TYR A 12 3.169 7.064 -19.885 1.00 3.41 C ATOM 221 CZ TYR A 12 4.393 7.326 -20.465 1.00 10.31 C ATOM 222 OH TYR A 12 4.683 6.819 -21.711 1.00 20.03 O ATOM 0 HA TYR A 12 4.218 10.864 -17.095 1.00 64.21 H new ATOM 0 HB2 TYR A 12 4.265 8.594 -15.877 1.00 0.44 H new ATOM 0 HB3 TYR A 12 2.551 8.477 -16.228 1.00 0.44 H new ATOM 0 HD1 TYR A 12 5.769 9.200 -18.035 1.00 71.40 H new ATOM 0 HD2 TYR A 12 1.923 7.370 -18.183 1.00 11.01 H new ATOM 0 HE1 TYR A 12 6.285 8.296 -20.259 1.00 43.41 H new ATOM 0 HE2 TYR A 12 2.439 6.462 -20.406 1.00 3.41 H new ATOM 0 HH TYR A 12 3.919 6.300 -22.039 1.00 20.03 H new ATOM 232 N SER A 13 1.525 11.983 -16.743 1.00 30.42 N ATOM 233 CA SER A 13 0.283 12.511 -17.296 1.00 22.44 C ATOM 234 C SER A 13 0.105 13.980 -16.926 1.00 4.15 C ATOM 235 O SER A 13 -1.016 14.483 -16.856 1.00 23.54 O ATOM 236 CB SER A 13 -0.911 11.698 -16.791 1.00 23.11 C ATOM 237 OG SER A 13 -2.066 11.949 -17.573 1.00 25.21 O ATOM 0 H SER A 13 1.912 12.532 -15.975 1.00 30.42 H new ATOM 0 HA SER A 13 0.335 12.431 -18.382 1.00 22.44 H new ATOM 0 HB2 SER A 13 -0.671 10.635 -16.822 1.00 23.11 H new ATOM 0 HB3 SER A 13 -1.112 11.949 -15.749 1.00 23.11 H new ATOM 0 HG SER A 13 -2.199 12.916 -17.659 1.00 25.21 H new ATOM 243 N ALA A 14 1.221 14.663 -16.689 1.00 54.35 N ATOM 244 CA ALA A 14 1.189 16.075 -16.329 1.00 5.25 C ATOM 245 C ALA A 14 1.945 16.920 -17.349 1.00 60.52 C ATOM 246 O ALA A 14 1.482 17.988 -17.750 1.00 65.45 O ATOM 247 CB ALA A 14 1.773 16.277 -14.938 1.00 11.50 C ATOM 0 H ALA A 14 2.157 14.261 -16.740 1.00 54.35 H new ATOM 0 HA ALA A 14 0.149 16.400 -16.327 1.00 5.25 H new ATOM 0 HB1 ALA A 14 1.743 17.336 -14.681 1.00 11.50 H new ATOM 0 HB2 ALA A 14 1.189 15.711 -14.212 1.00 11.50 H new ATOM 0 HB3 ALA A 14 2.806 15.929 -14.923 1.00 11.50 H new ATOM 253 N PHE A 15 3.110 16.434 -17.765 1.00 41.32 N ATOM 254 CA PHE A 15 3.931 17.146 -18.738 1.00 71.32 C ATOM 255 C PHE A 15 3.764 16.547 -20.132 1.00 11.12 C ATOM 256 O PHE A 15 3.960 17.227 -21.139 1.00 4.41 O ATOM 257 CB PHE A 15 5.403 17.101 -18.325 1.00 4.12 C ATOM 258 CG PHE A 15 5.883 18.369 -17.677 1.00 72.50 C ATOM 259 CD1 PHE A 15 5.560 18.654 -16.360 1.00 61.01 C ATOM 260 CD2 PHE A 15 6.657 19.274 -18.385 1.00 14.23 C ATOM 261 CE1 PHE A 15 5.999 19.820 -15.762 1.00 24.10 C ATOM 262 CE2 PHE A 15 7.099 20.442 -17.792 1.00 21.34 C ATOM 263 CZ PHE A 15 6.771 20.714 -16.478 1.00 52.31 C ATOM 0 H PHE A 15 3.507 15.551 -17.444 1.00 41.32 H new ATOM 0 HA PHE A 15 3.600 18.184 -18.765 1.00 71.32 H new ATOM 0 HB2 PHE A 15 5.553 16.270 -17.635 1.00 4.12 H new ATOM 0 HB3 PHE A 15 6.013 16.899 -19.205 1.00 4.12 H new ATOM 0 HD1 PHE A 15 4.959 17.957 -15.795 1.00 61.01 H new ATOM 0 HD2 PHE A 15 6.918 19.065 -19.412 1.00 14.23 H new ATOM 0 HE1 PHE A 15 5.739 20.032 -14.736 1.00 24.10 H new ATOM 0 HE2 PHE A 15 7.700 21.141 -18.355 1.00 21.34 H new ATOM 0 HZ PHE A 15 7.118 21.624 -16.011 1.00 52.31 H new ATOM 273 N ARG A 16 3.401 15.270 -20.181 1.00 34.41 N ATOM 274 CA ARG A 16 3.209 14.578 -21.450 1.00 12.01 C ATOM 275 C ARG A 16 2.178 15.300 -22.312 1.00 50.54 C ATOM 276 O ARG A 16 2.215 15.220 -23.539 1.00 54.45 O ATOM 277 CB ARG A 16 2.764 13.135 -21.206 1.00 62.34 C ATOM 278 CG ARG A 16 2.328 12.410 -22.470 1.00 5.34 C ATOM 279 CD ARG A 16 0.816 12.260 -22.532 1.00 45.54 C ATOM 280 NE ARG A 16 0.410 11.175 -23.421 1.00 45.01 N ATOM 281 CZ ARG A 16 -0.856 10.844 -23.646 1.00 32.12 C ATOM 282 NH1 ARG A 16 -1.835 11.511 -23.050 1.00 41.22 N ATOM 283 NH2 ARG A 16 -1.146 9.844 -24.468 1.00 61.32 N ATOM 0 H ARG A 16 3.234 14.693 -19.357 1.00 34.41 H new ATOM 0 HA ARG A 16 4.161 14.573 -21.980 1.00 12.01 H new ATOM 0 HB2 ARG A 16 3.584 12.584 -20.746 1.00 62.34 H new ATOM 0 HB3 ARG A 16 1.939 13.134 -20.494 1.00 62.34 H new ATOM 0 HG2 ARG A 16 2.676 12.959 -23.345 1.00 5.34 H new ATOM 0 HG3 ARG A 16 2.794 11.425 -22.505 1.00 5.34 H new ATOM 0 HD2 ARG A 16 0.429 12.072 -21.530 1.00 45.54 H new ATOM 0 HD3 ARG A 16 0.373 13.195 -22.875 1.00 45.54 H new ATOM 0 HE ARG A 16 1.139 10.642 -23.895 1.00 45.01 H new ATOM 0 HH11 ARG A 16 -1.616 12.280 -22.417 1.00 41.22 H new ATOM 0 HH12 ARG A 16 -2.807 11.255 -23.225 1.00 41.22 H new ATOM 0 HH21 ARG A 16 -0.396 9.328 -24.928 1.00 61.32 H new ATOM 0 HH22 ARG A 16 -2.119 9.591 -24.640 1.00 61.32 H new ATOM 297 N GLY A 17 1.258 16.006 -21.661 1.00 23.13 N ATOM 298 CA GLY A 17 0.230 16.731 -22.383 1.00 41.45 C ATOM 299 C GLY A 17 0.757 18.002 -23.021 1.00 74.21 C ATOM 300 O GLY A 17 0.030 18.695 -23.734 1.00 22.32 O ATOM 0 H GLY A 17 1.207 16.088 -20.646 1.00 23.13 H new ATOM 0 HA2 GLY A 17 -0.190 16.087 -23.156 1.00 41.45 H new ATOM 0 HA3 GLY A 17 -0.582 16.980 -21.700 1.00 41.45 H new ATOM 304 N VAL A 18 2.024 18.310 -22.764 1.00 13.34 N ATOM 305 CA VAL A 18 2.647 19.507 -23.317 1.00 70.41 C ATOM 306 C VAL A 18 3.673 19.147 -24.386 1.00 1.22 C ATOM 307 O VAL A 18 3.992 19.961 -25.252 1.00 3.43 O ATOM 308 CB VAL A 18 3.335 20.340 -22.220 1.00 22.13 C ATOM 309 CG1 VAL A 18 3.801 21.676 -22.777 1.00 43.21 C ATOM 310 CG2 VAL A 18 2.398 20.543 -21.039 1.00 52.10 C ATOM 0 H VAL A 18 2.639 17.747 -22.176 1.00 13.34 H new ATOM 0 HA VAL A 18 1.851 20.100 -23.766 1.00 70.41 H new ATOM 0 HB VAL A 18 4.211 19.794 -21.870 1.00 22.13 H new ATOM 0 HG11 VAL A 18 4.285 22.251 -21.987 1.00 43.21 H new ATOM 0 HG12 VAL A 18 4.510 21.505 -23.587 1.00 43.21 H new ATOM 0 HG13 VAL A 18 2.943 22.231 -23.156 1.00 43.21 H new ATOM 0 HG21 VAL A 18 2.901 21.134 -20.273 1.00 52.10 H new ATOM 0 HG22 VAL A 18 1.502 21.067 -21.371 1.00 52.10 H new ATOM 0 HG23 VAL A 18 2.119 19.574 -20.625 1.00 52.10 H new ATOM 320 N GLN A 19 4.186 17.923 -24.318 1.00 73.23 N ATOM 321 CA GLN A 19 5.177 17.456 -25.281 1.00 35.23 C ATOM 322 C GLN A 19 4.503 16.782 -26.472 1.00 1.22 C ATOM 323 O GLN A 19 4.912 15.702 -26.901 1.00 1.42 O ATOM 324 CB GLN A 19 6.149 16.483 -24.612 1.00 31.31 C ATOM 325 CG GLN A 19 5.486 15.211 -24.107 1.00 2.22 C ATOM 326 CD GLN A 19 5.914 13.982 -24.883 1.00 63.35 C ATOM 327 OE1 GLN A 19 7.103 13.768 -25.124 1.00 72.01 O ATOM 328 NE2 GLN A 19 4.946 13.165 -25.280 1.00 75.13 N ATOM 0 H GLN A 19 3.932 17.237 -23.607 1.00 73.23 H new ATOM 0 HA GLN A 19 5.732 18.322 -25.643 1.00 35.23 H new ATOM 0 HB2 GLN A 19 6.931 16.217 -25.323 1.00 31.31 H new ATOM 0 HB3 GLN A 19 6.636 16.986 -23.776 1.00 31.31 H new ATOM 0 HG2 GLN A 19 5.728 15.073 -23.053 1.00 2.22 H new ATOM 0 HG3 GLN A 19 4.403 15.319 -24.173 1.00 2.22 H new ATOM 0 HE21 GLN A 19 3.974 13.381 -25.059 1.00 75.13 H new ATOM 0 HE22 GLN A 19 5.174 12.322 -25.806 1.00 75.13 H new ATOM 337 N LEU A 20 3.469 17.426 -27.002 1.00 32.51 N ATOM 338 CA LEU A 20 2.738 16.888 -28.144 1.00 54.43 C ATOM 339 C LEU A 20 1.879 17.967 -28.797 1.00 61.02 C ATOM 340 O LEU A 20 1.809 18.063 -30.023 1.00 41.30 O ATOM 341 CB LEU A 20 1.858 15.716 -27.706 1.00 40.14 C ATOM 342 CG LEU A 20 0.820 15.240 -28.723 1.00 33.31 C ATOM 343 CD1 LEU A 20 1.039 13.773 -29.062 1.00 54.52 C ATOM 344 CD2 LEU A 20 -0.589 15.461 -28.191 1.00 5.44 C ATOM 0 H LEU A 20 3.118 18.320 -26.660 1.00 32.51 H new ATOM 0 HA LEU A 20 3.465 16.535 -28.876 1.00 54.43 H new ATOM 0 HB2 LEU A 20 2.505 14.875 -27.456 1.00 40.14 H new ATOM 0 HB3 LEU A 20 1.338 16.000 -26.791 1.00 40.14 H new ATOM 0 HG LEU A 20 0.939 15.825 -29.635 1.00 33.31 H new ATOM 0 HD11 LEU A 20 0.291 13.452 -29.787 1.00 54.52 H new ATOM 0 HD12 LEU A 20 2.035 13.642 -29.485 1.00 54.52 H new ATOM 0 HD13 LEU A 20 0.948 13.173 -28.157 1.00 54.52 H new ATOM 0 HD21 LEU A 20 -1.314 15.116 -28.928 1.00 5.44 H new ATOM 0 HD22 LEU A 20 -0.720 14.902 -27.264 1.00 5.44 H new ATOM 0 HD23 LEU A 20 -0.743 16.523 -27.999 1.00 5.44 H new ATOM 356 N THR A 21 1.228 18.779 -27.970 1.00 51.23 N ATOM 357 CA THR A 21 0.375 19.852 -28.466 1.00 60.35 C ATOM 358 C THR A 21 1.204 20.974 -29.080 1.00 1.44 C ATOM 359 O THR A 21 0.719 21.728 -29.923 1.00 55.24 O ATOM 360 CB THR A 21 -0.506 20.433 -27.345 1.00 11.31 C ATOM 361 OG1 THR A 21 -0.459 19.583 -26.194 1.00 23.22 O ATOM 362 CG2 THR A 21 -1.946 20.584 -27.811 1.00 52.12 C ATOM 0 H THR A 21 1.275 18.714 -26.953 1.00 51.23 H new ATOM 0 HA THR A 21 -0.266 19.417 -29.233 1.00 60.35 H new ATOM 0 HB THR A 21 -0.120 21.418 -27.084 1.00 11.31 H new ATOM 0 HG1 THR A 21 0.063 20.017 -25.488 1.00 23.22 H new ATOM 0 HG21 THR A 21 -2.549 20.996 -27.002 1.00 52.12 H new ATOM 0 HG22 THR A 21 -1.982 21.255 -28.669 1.00 52.12 H new ATOM 0 HG23 THR A 21 -2.340 19.609 -28.097 1.00 52.12 H new ATOM 370 N TYR A 22 2.457 21.080 -28.651 1.00 51.01 N ATOM 371 CA TYR A 22 3.353 22.113 -29.157 1.00 63.42 C ATOM 372 C TYR A 22 4.623 21.496 -29.736 1.00 22.13 C ATOM 373 O TYR A 22 5.481 22.200 -30.267 1.00 71.05 O ATOM 374 CB TYR A 22 3.713 23.097 -28.043 1.00 31.54 C ATOM 375 CG TYR A 22 4.157 24.450 -28.550 1.00 22.14 C ATOM 376 CD1 TYR A 22 3.406 25.142 -29.491 1.00 52.20 C ATOM 377 CD2 TYR A 22 5.328 25.037 -28.086 1.00 64.21 C ATOM 378 CE1 TYR A 22 3.809 26.379 -29.957 1.00 75.54 C ATOM 379 CE2 TYR A 22 5.738 26.273 -28.546 1.00 1.42 C ATOM 380 CZ TYR A 22 4.975 26.940 -29.482 1.00 1.02 C ATOM 381 OH TYR A 22 5.379 28.172 -29.943 1.00 10.11 O ATOM 0 H TYR A 22 2.875 20.463 -27.954 1.00 51.01 H new ATOM 0 HA TYR A 22 2.835 22.649 -29.952 1.00 63.42 H new ATOM 0 HB2 TYR A 22 2.848 23.228 -27.392 1.00 31.54 H new ATOM 0 HB3 TYR A 22 4.508 22.668 -27.434 1.00 31.54 H new ATOM 0 HD1 TYR A 22 2.491 24.706 -29.865 1.00 52.20 H new ATOM 0 HD2 TYR A 22 5.928 24.518 -27.353 1.00 64.21 H new ATOM 0 HE1 TYR A 22 3.213 26.903 -30.690 1.00 75.54 H new ATOM 0 HE2 TYR A 22 6.651 26.715 -28.175 1.00 1.42 H new ATOM 0 HH TYR A 22 6.220 28.425 -29.507 1.00 10.11 H new ATOM 391 N GLU A 23 4.734 20.176 -29.628 1.00 24.44 N ATOM 392 CA GLU A 23 5.899 19.463 -30.140 1.00 2.43 C ATOM 393 C GLU A 23 5.765 19.208 -31.638 1.00 64.12 C ATOM 394 O GLU A 23 6.763 19.071 -32.347 1.00 73.55 O ATOM 395 CB GLU A 23 6.080 18.137 -29.399 1.00 74.42 C ATOM 396 CG GLU A 23 6.726 18.285 -28.032 1.00 41.52 C ATOM 397 CD GLU A 23 8.167 18.751 -28.116 1.00 13.51 C ATOM 398 OE1 GLU A 23 8.868 18.342 -29.065 1.00 53.42 O ATOM 399 OE2 GLU A 23 8.593 19.524 -27.233 1.00 1.33 O ATOM 0 H GLU A 23 4.032 19.579 -29.191 1.00 24.44 H new ATOM 0 HA GLU A 23 6.777 20.086 -29.972 1.00 2.43 H new ATOM 0 HB2 GLU A 23 5.107 17.661 -29.281 1.00 74.42 H new ATOM 0 HB3 GLU A 23 6.690 17.470 -30.009 1.00 74.42 H new ATOM 0 HG2 GLU A 23 6.152 18.996 -27.438 1.00 41.52 H new ATOM 0 HG3 GLU A 23 6.687 17.329 -27.510 1.00 41.52 H new ATOM 406 N HIS A 24 4.526 19.145 -32.113 1.00 75.14 N ATOM 407 CA HIS A 24 4.260 18.906 -33.528 1.00 21.04 C ATOM 408 C HIS A 24 5.045 19.881 -34.400 1.00 54.30 C ATOM 409 O HIS A 24 5.442 19.550 -35.518 1.00 1.33 O ATOM 410 CB HIS A 24 2.764 19.035 -33.816 1.00 42.13 C ATOM 411 CG HIS A 24 2.211 20.393 -33.513 1.00 53.40 C ATOM 412 ND1 HIS A 24 1.615 21.193 -34.465 1.00 54.02 N ATOM 413 CD2 HIS A 24 2.164 21.092 -32.354 1.00 73.25 C ATOM 414 CE1 HIS A 24 1.227 22.325 -33.906 1.00 14.21 C ATOM 415 NE2 HIS A 24 1.548 22.289 -32.625 1.00 74.23 N ATOM 0 H HIS A 24 3.690 19.256 -31.540 1.00 75.14 H new ATOM 0 HA HIS A 24 4.582 17.892 -33.767 1.00 21.04 H new ATOM 0 HB2 HIS A 24 2.583 18.804 -34.866 1.00 42.13 H new ATOM 0 HB3 HIS A 24 2.224 18.292 -33.229 1.00 42.13 H new ATOM 0 HD2 HIS A 24 2.541 20.768 -31.395 1.00 73.25 H new ATOM 0 HE1 HIS A 24 0.732 23.141 -34.410 1.00 14.21 H new ATOM 0 HE2 HIS A 24 1.368 23.030 -31.947 1.00 74.23 H new ATOM 423 N THR A 25 5.264 21.086 -33.883 1.00 1.14 N ATOM 424 CA THR A 25 5.999 22.110 -34.615 1.00 31.05 C ATOM 425 C THR A 25 6.728 23.050 -33.662 1.00 4.12 C ATOM 426 O THR A 25 6.197 24.090 -33.273 1.00 32.31 O ATOM 427 CB THR A 25 5.063 22.936 -35.517 1.00 1.32 C ATOM 428 OG1 THR A 25 4.091 23.621 -34.718 1.00 64.13 O ATOM 429 CG2 THR A 25 4.359 22.044 -36.527 1.00 74.23 C ATOM 0 H THR A 25 4.943 21.377 -32.960 1.00 1.14 H new ATOM 0 HA THR A 25 6.728 21.592 -35.238 1.00 31.05 H new ATOM 0 HB THR A 25 5.666 23.665 -36.058 1.00 1.32 H new ATOM 0 HG1 THR A 25 4.524 23.986 -33.918 1.00 64.13 H new ATOM 0 HG21 THR A 25 3.703 22.650 -37.153 1.00 74.23 H new ATOM 0 HG22 THR A 25 5.100 21.547 -37.153 1.00 74.23 H new ATOM 0 HG23 THR A 25 3.768 21.295 -36.001 1.00 74.23 H new ATOM 437 N MET A 26 7.949 22.678 -33.290 1.00 50.30 N ATOM 438 CA MET A 26 8.752 23.491 -32.384 1.00 20.24 C ATOM 439 C MET A 26 10.211 23.522 -32.829 1.00 55.11 C ATOM 440 O MET A 26 10.689 24.529 -33.352 1.00 40.42 O ATOM 441 CB MET A 26 8.654 22.949 -30.956 1.00 61.13 C ATOM 442 CG MET A 26 7.872 23.851 -30.016 1.00 11.32 C ATOM 443 SD MET A 26 8.860 25.222 -29.387 1.00 21.04 S ATOM 444 CE MET A 26 9.197 24.659 -27.720 1.00 44.10 C ATOM 0 H MET A 26 8.403 21.820 -33.602 1.00 50.30 H new ATOM 0 HA MET A 26 8.362 24.509 -32.407 1.00 20.24 H new ATOM 0 HB2 MET A 26 8.182 21.967 -30.981 1.00 61.13 H new ATOM 0 HB3 MET A 26 9.660 22.809 -30.559 1.00 61.13 H new ATOM 0 HG2 MET A 26 7.001 24.246 -30.539 1.00 11.32 H new ATOM 0 HG3 MET A 26 7.501 23.261 -29.178 1.00 11.32 H new ATOM 0 HE1 MET A 26 9.802 25.402 -27.200 1.00 44.10 H new ATOM 0 HE2 MET A 26 8.257 24.518 -27.186 1.00 44.10 H new ATOM 0 HE3 MET A 26 9.738 23.713 -27.758 1.00 44.10 H new ATOM 454 N LEU A 27 10.913 22.414 -32.619 1.00 15.13 N ATOM 455 CA LEU A 27 12.317 22.315 -32.999 1.00 25.23 C ATOM 456 C LEU A 27 12.458 21.930 -34.468 1.00 23.11 C ATOM 457 O LEU A 27 13.569 21.825 -34.987 1.00 71.54 O ATOM 458 CB LEU A 27 13.033 21.287 -32.120 1.00 15.23 C ATOM 459 CG LEU A 27 12.353 19.923 -31.993 1.00 53.41 C ATOM 460 CD1 LEU A 27 13.315 18.810 -32.375 1.00 24.45 C ATOM 461 CD2 LEU A 27 11.829 19.718 -30.579 1.00 65.50 C ATOM 0 H LEU A 27 10.533 21.572 -32.188 1.00 15.13 H new ATOM 0 HA LEU A 27 12.777 23.292 -32.853 1.00 25.23 H new ATOM 0 HB2 LEU A 27 14.036 21.135 -32.517 1.00 15.23 H new ATOM 0 HB3 LEU A 27 13.146 21.709 -31.121 1.00 15.23 H new ATOM 0 HG LEU A 27 11.507 19.894 -32.679 1.00 53.41 H new ATOM 0 HD11 LEU A 27 12.814 17.847 -32.279 1.00 24.45 H new ATOM 0 HD12 LEU A 27 13.640 18.948 -33.406 1.00 24.45 H new ATOM 0 HD13 LEU A 27 14.182 18.836 -31.715 1.00 24.45 H new ATOM 0 HD21 LEU A 27 11.348 18.742 -30.507 1.00 65.50 H new ATOM 0 HD22 LEU A 27 12.658 19.767 -29.873 1.00 65.50 H new ATOM 0 HD23 LEU A 27 11.105 20.498 -30.343 1.00 65.50 H new ATOM 473 N GLN A 28 11.325 21.724 -35.131 1.00 64.45 N ATOM 474 CA GLN A 28 11.323 21.352 -36.541 1.00 43.15 C ATOM 475 C GLN A 28 11.183 22.584 -37.429 1.00 11.51 C ATOM 476 O GLN A 28 10.819 22.481 -38.601 1.00 2.04 O ATOM 477 CB GLN A 28 10.187 20.369 -36.830 1.00 3.10 C ATOM 478 CG GLN A 28 10.569 18.915 -36.604 1.00 50.13 C ATOM 479 CD GLN A 28 9.856 18.302 -35.415 1.00 50.31 C ATOM 480 OE1 GLN A 28 9.945 18.808 -34.296 1.00 34.54 O ATOM 481 NE2 GLN A 28 9.143 17.207 -35.652 1.00 0.33 N ATOM 0 H GLN A 28 10.397 21.808 -34.715 1.00 64.45 H new ATOM 0 HA GLN A 28 12.275 20.871 -36.765 1.00 43.15 H new ATOM 0 HB2 GLN A 28 9.335 20.615 -36.196 1.00 3.10 H new ATOM 0 HB3 GLN A 28 9.863 20.495 -37.863 1.00 3.10 H new ATOM 0 HG2 GLN A 28 10.336 18.339 -37.499 1.00 50.13 H new ATOM 0 HG3 GLN A 28 11.646 18.846 -36.452 1.00 50.13 H new ATOM 0 HE21 GLN A 28 9.097 16.822 -36.596 1.00 0.33 H new ATOM 0 HE22 GLN A 28 8.641 16.751 -34.890 1.00 0.33 H new