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 22 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 26 MET CE :methyl -130:sc= -0.435 (180deg=-1.39) USER MOD Set 2.1: A 24 HIS : no HD1:sc= -1.25 X(o=-0.099,f=0.14) USER MOD Set 2.2: A 25 THR OG1 : rot 41:sc= 1.15 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= -0.143 X(o=-0.14,f=-0.16) USER MOD Single : A 21 THR OG1 : rot 100:sc= 0.423 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 211 N TYR A 12 0.499 10.506 -16.612 1.00 64.11 N ATOM 212 CA TYR A 12 -0.338 10.158 -17.754 1.00 32.33 C ATOM 213 C TYR A 12 -0.919 11.409 -18.405 1.00 42.22 C ATOM 214 O TYR A 12 -1.193 11.428 -19.605 1.00 63.22 O ATOM 215 CB TYR A 12 -1.469 9.225 -17.317 1.00 72.14 C ATOM 216 CG TYR A 12 -1.470 7.896 -18.038 1.00 61.23 C ATOM 217 CD1 TYR A 12 -0.317 7.124 -18.114 1.00 31.33 C ATOM 218 CD2 TYR A 12 -2.623 7.412 -18.645 1.00 3.43 C ATOM 219 CE1 TYR A 12 -0.313 5.909 -18.772 1.00 4.02 C ATOM 220 CE2 TYR A 12 -2.628 6.198 -19.304 1.00 1.34 C ATOM 221 CZ TYR A 12 -1.470 5.450 -19.365 1.00 15.44 C ATOM 222 OH TYR A 12 -1.471 4.241 -20.021 1.00 52.12 O ATOM 0 HA TYR A 12 0.285 9.646 -18.487 1.00 32.33 H new ATOM 0 HB2 TYR A 12 -1.388 9.047 -16.245 1.00 72.14 H new ATOM 0 HB3 TYR A 12 -2.424 9.722 -17.487 1.00 72.14 H new ATOM 0 HD1 TYR A 12 0.591 7.480 -17.651 1.00 31.33 H new ATOM 0 HD2 TYR A 12 -3.531 7.995 -18.601 1.00 3.43 H new ATOM 0 HE1 TYR A 12 0.592 5.322 -18.822 1.00 4.02 H new ATOM 0 HE2 TYR A 12 -3.533 5.836 -19.769 1.00 1.34 H new ATOM 0 HH TYR A 12 -2.365 4.065 -20.381 1.00 52.12 H new ATOM 232 N SER A 13 -1.103 12.454 -17.604 1.00 72.15 N ATOM 233 CA SER A 13 -1.654 13.710 -18.101 1.00 20.42 C ATOM 234 C SER A 13 -0.793 14.891 -17.664 1.00 31.13 C ATOM 235 O SER A 13 -1.280 16.014 -17.536 1.00 44.03 O ATOM 236 CB SER A 13 -3.087 13.896 -17.600 1.00 34.44 C ATOM 237 OG SER A 13 -3.612 12.681 -17.093 1.00 74.32 O ATOM 0 H SER A 13 -0.879 12.456 -16.609 1.00 72.15 H new ATOM 0 HA SER A 13 -1.660 13.670 -19.190 1.00 20.42 H new ATOM 0 HB2 SER A 13 -3.107 14.658 -16.821 1.00 34.44 H new ATOM 0 HB3 SER A 13 -3.716 14.256 -18.414 1.00 34.44 H new ATOM 0 HG SER A 13 -4.528 12.827 -16.778 1.00 74.32 H new ATOM 243 N ALA A 14 0.489 14.628 -17.435 1.00 65.34 N ATOM 244 CA ALA A 14 1.420 15.668 -17.015 1.00 14.14 C ATOM 245 C ALA A 14 2.829 15.383 -17.522 1.00 71.35 C ATOM 246 O ALA A 14 3.814 15.834 -16.937 1.00 73.41 O ATOM 247 CB ALA A 14 1.419 15.795 -15.498 1.00 54.24 C ATOM 0 H ALA A 14 0.907 13.703 -17.533 1.00 65.34 H new ATOM 0 HA ALA A 14 1.091 16.612 -17.449 1.00 14.14 H new ATOM 0 HB1 ALA A 14 2.119 16.575 -15.198 1.00 54.24 H new ATOM 0 HB2 ALA A 14 0.417 16.054 -15.155 1.00 54.24 H new ATOM 0 HB3 ALA A 14 1.720 14.847 -15.053 1.00 54.24 H new ATOM 253 N PHE A 15 2.918 14.631 -18.615 1.00 23.25 N ATOM 254 CA PHE A 15 4.208 14.284 -19.200 1.00 71.33 C ATOM 255 C PHE A 15 4.107 14.187 -20.720 1.00 34.33 C ATOM 256 O PHE A 15 4.981 14.664 -21.443 1.00 3.55 O ATOM 257 CB PHE A 15 4.713 12.958 -18.626 1.00 13.51 C ATOM 258 CG PHE A 15 6.200 12.784 -18.740 1.00 21.40 C ATOM 259 CD1 PHE A 15 7.054 13.394 -17.836 1.00 2.21 C ATOM 260 CD2 PHE A 15 6.744 12.009 -19.752 1.00 22.12 C ATOM 261 CE1 PHE A 15 8.423 13.235 -17.938 1.00 24.02 C ATOM 262 CE2 PHE A 15 8.112 11.846 -19.858 1.00 65.34 C ATOM 263 CZ PHE A 15 8.953 12.460 -18.951 1.00 42.51 C ATOM 0 H PHE A 15 2.113 14.251 -19.113 1.00 23.25 H new ATOM 0 HA PHE A 15 4.916 15.074 -18.949 1.00 71.33 H new ATOM 0 HB2 PHE A 15 4.427 12.893 -17.576 1.00 13.51 H new ATOM 0 HB3 PHE A 15 4.218 12.136 -19.143 1.00 13.51 H new ATOM 0 HD1 PHE A 15 6.645 14.001 -17.042 1.00 2.21 H new ATOM 0 HD2 PHE A 15 6.092 11.527 -20.465 1.00 22.12 H new ATOM 0 HE1 PHE A 15 9.078 13.716 -17.226 1.00 24.02 H new ATOM 0 HE2 PHE A 15 8.524 11.238 -20.650 1.00 65.34 H new ATOM 0 HZ PHE A 15 10.023 12.335 -19.034 1.00 42.51 H new ATOM 273 N ARG A 16 3.034 13.564 -21.197 1.00 15.53 N ATOM 274 CA ARG A 16 2.818 13.403 -22.629 1.00 60.45 C ATOM 275 C ARG A 16 2.015 14.571 -23.194 1.00 33.22 C ATOM 276 O ARG A 16 2.231 14.996 -24.328 1.00 2.13 O ATOM 277 CB ARG A 16 2.091 12.086 -22.912 1.00 44.41 C ATOM 278 CG ARG A 16 0.656 12.064 -22.414 1.00 13.13 C ATOM 279 CD ARG A 16 -0.327 12.374 -23.532 1.00 71.41 C ATOM 280 NE ARG A 16 -1.077 11.190 -23.945 1.00 44.22 N ATOM 281 CZ ARG A 16 -2.140 10.730 -23.296 1.00 20.04 C ATOM 282 NH1 ARG A 16 -2.577 11.351 -22.209 1.00 22.34 N ATOM 283 NH2 ARG A 16 -2.769 9.647 -23.734 1.00 30.24 N ATOM 0 H ARG A 16 2.301 13.163 -20.612 1.00 15.53 H new ATOM 0 HA ARG A 16 3.792 13.385 -23.117 1.00 60.45 H new ATOM 0 HB2 ARG A 16 2.097 11.901 -23.986 1.00 44.41 H new ATOM 0 HB3 ARG A 16 2.641 11.269 -22.445 1.00 44.41 H new ATOM 0 HG2 ARG A 16 0.431 11.085 -21.992 1.00 13.13 H new ATOM 0 HG3 ARG A 16 0.537 12.792 -21.611 1.00 13.13 H new ATOM 0 HD2 ARG A 16 -1.022 13.146 -23.200 1.00 71.41 H new ATOM 0 HD3 ARG A 16 0.213 12.778 -24.388 1.00 71.41 H new ATOM 0 HE ARG A 16 -0.767 10.689 -24.778 1.00 44.22 H new ATOM 0 HH11 ARG A 16 -2.096 12.184 -21.870 1.00 22.34 H new ATOM 0 HH12 ARG A 16 -3.394 10.996 -21.712 1.00 22.34 H new ATOM 0 HH21 ARG A 16 -2.436 9.167 -24.570 1.00 30.24 H new ATOM 0 HH22 ARG A 16 -3.586 9.294 -23.235 1.00 30.24 H new ATOM 297 N GLY A 17 1.085 15.085 -22.394 1.00 24.14 N ATOM 298 CA GLY A 17 0.263 16.198 -22.831 1.00 5.22 C ATOM 299 C GLY A 17 1.079 17.443 -23.119 1.00 61.11 C ATOM 300 O GLY A 17 0.628 18.337 -23.835 1.00 3.53 O ATOM 0 H GLY A 17 0.887 14.750 -21.451 1.00 24.14 H new ATOM 0 HA2 GLY A 17 -0.285 15.911 -23.728 1.00 5.22 H new ATOM 0 HA3 GLY A 17 -0.478 16.422 -22.063 1.00 5.22 H new ATOM 304 N VAL A 18 2.283 17.502 -22.559 1.00 43.34 N ATOM 305 CA VAL A 18 3.164 18.647 -22.760 1.00 12.13 C ATOM 306 C VAL A 18 4.092 18.425 -23.949 1.00 11.24 C ATOM 307 O VAL A 18 4.124 19.228 -24.881 1.00 22.12 O ATOM 308 CB VAL A 18 4.012 18.929 -21.505 1.00 64.45 C ATOM 309 CG1 VAL A 18 4.780 20.233 -21.661 1.00 74.34 C ATOM 310 CG2 VAL A 18 3.133 18.963 -20.265 1.00 22.25 C ATOM 0 H VAL A 18 2.671 16.771 -21.963 1.00 43.34 H new ATOM 0 HA VAL A 18 2.525 19.507 -22.959 1.00 12.13 H new ATOM 0 HB VAL A 18 4.735 18.122 -21.387 1.00 64.45 H new ATOM 0 HG11 VAL A 18 5.373 20.415 -20.765 1.00 74.34 H new ATOM 0 HG12 VAL A 18 5.440 20.165 -22.526 1.00 74.34 H new ATOM 0 HG13 VAL A 18 4.078 21.054 -21.804 1.00 74.34 H new ATOM 0 HG21 VAL A 18 3.749 19.163 -19.388 1.00 22.25 H new ATOM 0 HG22 VAL A 18 2.385 19.749 -20.371 1.00 22.25 H new ATOM 0 HG23 VAL A 18 2.634 18.001 -20.146 1.00 22.25 H new ATOM 320 N GLN A 19 4.845 17.331 -23.908 1.00 73.54 N ATOM 321 CA GLN A 19 5.774 17.003 -24.983 1.00 41.32 C ATOM 322 C GLN A 19 5.040 16.387 -26.169 1.00 74.31 C ATOM 323 O GLN A 19 5.300 15.244 -26.548 1.00 41.14 O ATOM 324 CB GLN A 19 6.851 16.041 -24.479 1.00 43.33 C ATOM 325 CG GLN A 19 7.687 16.606 -23.342 1.00 45.02 C ATOM 326 CD GLN A 19 8.378 17.903 -23.714 1.00 43.21 C ATOM 327 OE1 GLN A 19 9.021 18.000 -24.760 1.00 54.13 O ATOM 328 NE2 GLN A 19 8.250 18.909 -22.857 1.00 52.54 N ATOM 0 H GLN A 19 4.830 16.657 -23.143 1.00 73.54 H new ATOM 0 HA GLN A 19 6.248 17.927 -25.313 1.00 41.32 H new ATOM 0 HB2 GLN A 19 6.375 15.119 -24.146 1.00 43.33 H new ATOM 0 HB3 GLN A 19 7.509 15.779 -25.308 1.00 43.33 H new ATOM 0 HG2 GLN A 19 7.048 16.775 -22.475 1.00 45.02 H new ATOM 0 HG3 GLN A 19 8.436 15.871 -23.047 1.00 45.02 H new ATOM 0 HE21 GLN A 19 7.708 18.785 -22.002 1.00 52.54 H new ATOM 0 HE22 GLN A 19 8.694 19.806 -23.054 1.00 52.54 H new ATOM 337 N LEU A 20 4.121 17.149 -26.751 1.00 14.42 N ATOM 338 CA LEU A 20 3.347 16.678 -27.894 1.00 43.05 C ATOM 339 C LEU A 20 2.534 17.814 -28.507 1.00 71.42 C ATOM 340 O LEU A 20 2.611 18.069 -29.709 1.00 50.44 O ATOM 341 CB LEU A 20 2.417 15.540 -27.472 1.00 21.42 C ATOM 342 CG LEU A 20 1.466 15.015 -28.548 1.00 53.40 C ATOM 343 CD1 LEU A 20 2.019 13.746 -29.177 1.00 50.34 C ATOM 344 CD2 LEU A 20 0.084 14.764 -27.962 1.00 21.21 C ATOM 0 H LEU A 20 3.893 18.097 -26.450 1.00 14.42 H new ATOM 0 HA LEU A 20 4.045 16.309 -28.646 1.00 43.05 H new ATOM 0 HB2 LEU A 20 3.029 14.709 -27.120 1.00 21.42 H new ATOM 0 HB3 LEU A 20 1.822 15.880 -26.624 1.00 21.42 H new ATOM 0 HG LEU A 20 1.376 15.772 -29.327 1.00 53.40 H new ATOM 0 HD11 LEU A 20 1.328 13.387 -29.940 1.00 50.34 H new ATOM 0 HD12 LEU A 20 2.986 13.958 -29.633 1.00 50.34 H new ATOM 0 HD13 LEU A 20 2.140 12.982 -28.409 1.00 50.34 H new ATOM 0 HD21 LEU A 20 -0.580 14.391 -28.742 1.00 21.21 H new ATOM 0 HD22 LEU A 20 0.156 14.026 -27.163 1.00 21.21 H new ATOM 0 HD23 LEU A 20 -0.316 15.695 -27.561 1.00 21.21 H new ATOM 356 N THR A 21 1.755 18.494 -27.672 1.00 50.51 N ATOM 357 CA THR A 21 0.928 19.604 -28.131 1.00 22.43 C ATOM 358 C THR A 21 1.768 20.852 -28.373 1.00 3.32 C ATOM 359 O THR A 21 1.265 21.867 -28.856 1.00 21.21 O ATOM 360 CB THR A 21 -0.182 19.934 -27.115 1.00 43.31 C ATOM 361 OG1 THR A 21 -0.685 18.728 -26.529 1.00 50.54 O ATOM 362 CG2 THR A 21 -1.319 20.692 -27.784 1.00 4.43 C ATOM 0 H THR A 21 1.679 18.296 -26.674 1.00 50.51 H new ATOM 0 HA THR A 21 0.470 19.291 -29.069 1.00 22.43 H new ATOM 0 HB THR A 21 0.245 20.565 -26.335 1.00 43.31 H new ATOM 0 HG1 THR A 21 -0.277 18.598 -25.648 1.00 50.54 H new ATOM 0 HG21 THR A 21 -2.091 20.914 -27.047 1.00 4.43 H new ATOM 0 HG22 THR A 21 -0.938 21.623 -28.203 1.00 4.43 H new ATOM 0 HG23 THR A 21 -1.743 20.082 -28.582 1.00 4.43 H new ATOM 370 N TYR A 22 3.050 20.771 -28.035 1.00 44.41 N ATOM 371 CA TYR A 22 3.960 21.896 -28.214 1.00 44.55 C ATOM 372 C TYR A 22 5.244 21.454 -28.911 1.00 35.40 C ATOM 373 O TYR A 22 6.175 22.240 -29.077 1.00 2.21 O ATOM 374 CB TYR A 22 4.293 22.531 -26.863 1.00 23.30 C ATOM 375 CG TYR A 22 4.515 24.025 -26.933 1.00 72.24 C ATOM 376 CD1 TYR A 22 3.570 24.860 -27.518 1.00 24.13 C ATOM 377 CD2 TYR A 22 5.668 24.601 -26.417 1.00 5.24 C ATOM 378 CE1 TYR A 22 3.769 26.225 -27.585 1.00 54.50 C ATOM 379 CE2 TYR A 22 5.874 25.966 -26.478 1.00 64.21 C ATOM 380 CZ TYR A 22 4.922 26.774 -27.063 1.00 72.44 C ATOM 381 OH TYR A 22 5.124 28.133 -27.128 1.00 11.21 O ATOM 0 H TYR A 22 3.483 19.938 -27.636 1.00 44.41 H new ATOM 0 HA TYR A 22 3.463 22.635 -28.842 1.00 44.55 H new ATOM 0 HB2 TYR A 22 3.482 22.325 -26.165 1.00 23.30 H new ATOM 0 HB3 TYR A 22 5.188 22.058 -26.460 1.00 23.30 H new ATOM 0 HD1 TYR A 22 2.665 24.434 -27.927 1.00 24.13 H new ATOM 0 HD2 TYR A 22 6.417 23.971 -25.960 1.00 5.24 H new ATOM 0 HE1 TYR A 22 3.025 26.860 -28.044 1.00 54.50 H new ATOM 0 HE2 TYR A 22 6.776 26.398 -26.070 1.00 64.21 H new ATOM 0 HH TYR A 22 5.984 28.356 -26.714 1.00 11.21 H new ATOM 391 N GLU A 23 5.283 20.188 -29.317 1.00 15.33 N ATOM 392 CA GLU A 23 6.451 19.640 -29.995 1.00 51.03 C ATOM 393 C GLU A 23 6.249 19.635 -31.508 1.00 3.51 C ATOM 394 O GLU A 23 7.213 19.612 -32.274 1.00 3.21 O ATOM 395 CB GLU A 23 6.734 18.219 -29.503 1.00 41.12 C ATOM 396 CG GLU A 23 5.927 17.153 -30.225 1.00 21.11 C ATOM 397 CD GLU A 23 6.205 15.757 -29.702 1.00 13.14 C ATOM 398 OE1 GLU A 23 7.137 15.605 -28.884 1.00 14.31 O ATOM 399 OE2 GLU A 23 5.491 14.817 -30.109 1.00 41.13 O ATOM 0 H GLU A 23 4.520 19.524 -29.188 1.00 15.33 H new ATOM 0 HA GLU A 23 7.306 20.275 -29.762 1.00 51.03 H new ATOM 0 HB2 GLU A 23 7.796 18.005 -29.627 1.00 41.12 H new ATOM 0 HB3 GLU A 23 6.520 18.164 -28.436 1.00 41.12 H new ATOM 0 HG2 GLU A 23 4.865 17.372 -30.118 1.00 21.11 H new ATOM 0 HG3 GLU A 23 6.154 17.190 -31.290 1.00 21.11 H new ATOM 406 N HIS A 24 4.989 19.657 -31.931 1.00 44.32 N ATOM 407 CA HIS A 24 4.660 19.656 -33.352 1.00 62.21 C ATOM 408 C HIS A 24 5.439 20.739 -34.092 1.00 4.25 C ATOM 409 O HIS A 24 5.951 20.513 -35.189 1.00 33.52 O ATOM 410 CB HIS A 24 3.159 19.866 -33.550 1.00 13.45 C ATOM 411 CG HIS A 24 2.635 21.102 -32.885 1.00 51.43 C ATOM 412 ND1 HIS A 24 2.259 22.230 -33.584 1.00 2.54 N ATOM 413 CD2 HIS A 24 2.423 21.383 -31.578 1.00 61.02 C ATOM 414 CE1 HIS A 24 1.841 23.152 -32.735 1.00 12.13 C ATOM 415 NE2 HIS A 24 1.930 22.663 -31.511 1.00 72.31 N ATOM 0 H HIS A 24 4.180 19.676 -31.311 1.00 44.32 H new ATOM 0 HA HIS A 24 4.941 18.686 -33.763 1.00 62.21 H new ATOM 0 HB2 HIS A 24 2.945 19.919 -34.618 1.00 13.45 H new ATOM 0 HB3 HIS A 24 2.625 18.999 -33.161 1.00 13.45 H new ATOM 0 HD2 HIS A 24 2.607 20.723 -30.743 1.00 61.02 H new ATOM 0 HE1 HIS A 24 1.487 24.138 -32.997 1.00 12.13 H new ATOM 0 HE2 HIS A 24 1.674 23.156 -30.655 1.00 72.31 H new ATOM 423 N THR A 25 5.526 21.919 -33.484 1.00 30.51 N ATOM 424 CA THR A 25 6.241 23.037 -34.085 1.00 13.40 C ATOM 425 C THR A 25 6.819 23.958 -33.017 1.00 13.35 C ATOM 426 O THR A 25 6.160 24.897 -32.571 1.00 10.50 O ATOM 427 CB THR A 25 5.323 23.857 -35.012 1.00 3.34 C ATOM 428 OG1 THR A 25 4.256 24.439 -34.255 1.00 32.33 O ATOM 429 CG2 THR A 25 4.750 22.983 -36.117 1.00 45.53 C ATOM 0 H THR A 25 5.110 22.124 -32.576 1.00 30.51 H new ATOM 0 HA THR A 25 7.054 22.613 -34.673 1.00 13.40 H new ATOM 0 HB THR A 25 5.918 24.648 -35.468 1.00 3.34 H new ATOM 0 HG1 THR A 25 4.604 24.772 -33.402 1.00 32.33 H new ATOM 0 HG21 THR A 25 4.105 23.584 -36.759 1.00 45.53 H new ATOM 0 HG22 THR A 25 5.564 22.565 -36.710 1.00 45.53 H new ATOM 0 HG23 THR A 25 4.169 22.173 -35.676 1.00 45.53 H new ATOM 437 N MET A 26 8.054 23.683 -32.610 1.00 52.41 N ATOM 438 CA MET A 26 8.721 24.490 -31.594 1.00 71.44 C ATOM 439 C MET A 26 10.229 24.515 -31.824 1.00 53.14 C ATOM 440 O MET A 26 10.781 25.518 -32.280 1.00 75.31 O ATOM 441 CB MET A 26 8.415 23.944 -30.198 1.00 44.40 C ATOM 442 CG MET A 26 7.448 24.809 -29.406 1.00 75.25 C ATOM 443 SD MET A 26 8.114 26.445 -29.045 1.00 35.10 S ATOM 444 CE MET A 26 7.178 27.452 -30.193 1.00 41.40 C ATOM 0 H MET A 26 8.613 22.908 -32.968 1.00 52.41 H new ATOM 0 HA MET A 26 8.343 25.510 -31.669 1.00 71.44 H new ATOM 0 HB2 MET A 26 7.999 22.941 -30.292 1.00 44.40 H new ATOM 0 HB3 MET A 26 9.347 23.851 -29.641 1.00 44.40 H new ATOM 0 HG2 MET A 26 6.519 24.915 -29.966 1.00 75.25 H new ATOM 0 HG3 MET A 26 7.201 24.307 -28.470 1.00 75.25 H new ATOM 0 HE1 MET A 26 7.859 28.089 -30.757 1.00 41.40 H new ATOM 0 HE2 MET A 26 6.632 26.807 -30.881 1.00 41.40 H new ATOM 0 HE3 MET A 26 6.473 28.073 -29.641 1.00 41.40 H new ATOM 454 N LEU A 27 10.890 23.408 -31.507 1.00 32.44 N ATOM 455 CA LEU A 27 12.335 23.303 -31.678 1.00 53.15 C ATOM 456 C LEU A 27 12.678 22.457 -32.900 1.00 71.03 C ATOM 457 O LEU A 27 13.750 21.857 -32.970 1.00 2.14 O ATOM 458 CB LEU A 27 12.974 22.697 -30.428 1.00 64.01 C ATOM 459 CG LEU A 27 14.214 23.415 -29.893 1.00 70.22 C ATOM 460 CD1 LEU A 27 13.838 24.771 -29.316 1.00 62.23 C ATOM 461 CD2 LEU A 27 14.913 22.562 -28.844 1.00 50.13 C ATOM 0 H LEU A 27 10.448 22.569 -31.130 1.00 32.44 H new ATOM 0 HA LEU A 27 12.732 24.307 -31.831 1.00 53.15 H new ATOM 0 HB2 LEU A 27 12.224 22.671 -29.637 1.00 64.01 H new ATOM 0 HB3 LEU A 27 13.243 21.664 -30.646 1.00 64.01 H new ATOM 0 HG LEU A 27 14.904 23.574 -30.722 1.00 70.22 H new ATOM 0 HD11 LEU A 27 14.733 25.267 -28.940 1.00 62.23 H new ATOM 0 HD12 LEU A 27 13.383 25.384 -30.094 1.00 62.23 H new ATOM 0 HD13 LEU A 27 13.129 24.635 -28.500 1.00 62.23 H new ATOM 0 HD21 LEU A 27 15.793 23.088 -28.474 1.00 50.13 H new ATOM 0 HD22 LEU A 27 14.230 22.371 -28.016 1.00 50.13 H new ATOM 0 HD23 LEU A 27 15.217 21.615 -29.289 1.00 50.13 H new ATOM 473 N GLN A 28 11.761 22.416 -33.862 1.00 21.23 N ATOM 474 CA GLN A 28 11.968 21.644 -35.082 1.00 1.35 C ATOM 475 C GLN A 28 12.024 22.559 -36.301 1.00 30.40 C ATOM 476 O GLN A 28 11.846 22.112 -37.434 1.00 62.43 O ATOM 477 CB GLN A 28 10.852 20.613 -35.253 1.00 72.24 C ATOM 478 CG GLN A 28 11.259 19.204 -34.854 1.00 33.32 C ATOM 479 CD GLN A 28 11.454 18.291 -36.049 1.00 14.52 C ATOM 480 OE1 GLN A 28 12.372 18.482 -36.846 1.00 64.32 O ATOM 481 NE2 GLN A 28 10.588 17.293 -36.179 1.00 52.23 N ATOM 0 H GLN A 28 10.868 22.908 -33.820 1.00 21.23 H new ATOM 0 HA GLN A 28 12.922 21.124 -34.997 1.00 1.35 H new ATOM 0 HB2 GLN A 28 9.993 20.917 -34.655 1.00 72.24 H new ATOM 0 HB3 GLN A 28 10.530 20.608 -36.294 1.00 72.24 H new ATOM 0 HG2 GLN A 28 12.184 19.246 -34.279 1.00 33.32 H new ATOM 0 HG3 GLN A 28 10.497 18.781 -34.200 1.00 33.32 H new ATOM 0 HE21 GLN A 28 9.842 17.173 -35.494 1.00 52.23 H new ATOM 0 HE22 GLN A 28 10.669 16.647 -36.964 1.00 52.23 H new