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= -1.97! C(o=-1.1!,f=-3.5!) USER MOD Set 1.2: A 25 THR OG1 : rot 87:sc= 0.838 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= -0.163 K(o=-0.16,f=-0.93) USER MOD Single : A 21 THR OG1 : rot -109:sc= 0.753 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 211 N TYR A 12 1.700 9.389 -17.366 1.00 42.51 N ATOM 212 CA TYR A 12 0.930 8.803 -18.456 1.00 34.30 C ATOM 213 C TYR A 12 -0.404 9.523 -18.630 1.00 31.13 C ATOM 214 O TYR A 12 -1.376 8.944 -19.114 1.00 55.22 O ATOM 215 CB TYR A 12 0.688 7.315 -18.195 1.00 2.04 C ATOM 216 CG TYR A 12 0.602 6.485 -19.455 1.00 62.23 C ATOM 217 CD1 TYR A 12 1.744 5.944 -20.034 1.00 3.33 C ATOM 218 CD2 TYR A 12 -0.620 6.242 -20.069 1.00 34.22 C ATOM 219 CE1 TYR A 12 1.671 5.186 -21.186 1.00 32.31 C ATOM 220 CE2 TYR A 12 -0.703 5.483 -21.220 1.00 55.23 C ATOM 221 CZ TYR A 12 0.445 4.958 -21.775 1.00 73.41 C ATOM 222 OH TYR A 12 0.366 4.203 -22.923 1.00 23.41 O ATOM 0 HA TYR A 12 1.506 8.916 -19.375 1.00 34.30 H new ATOM 0 HB2 TYR A 12 1.493 6.929 -17.570 1.00 2.04 H new ATOM 0 HB3 TYR A 12 -0.237 7.200 -17.630 1.00 2.04 H new ATOM 0 HD1 TYR A 12 2.706 6.120 -19.575 1.00 3.33 H new ATOM 0 HD2 TYR A 12 -1.521 6.654 -19.639 1.00 34.22 H new ATOM 0 HE1 TYR A 12 2.569 4.774 -21.623 1.00 32.31 H new ATOM 0 HE2 TYR A 12 -1.662 5.302 -21.683 1.00 55.23 H new ATOM 0 HH TYR A 12 -0.569 4.138 -23.208 1.00 23.41 H new ATOM 232 N SER A 13 -0.441 10.790 -18.231 1.00 0.32 N ATOM 233 CA SER A 13 -1.655 11.591 -18.339 1.00 32.43 C ATOM 234 C SER A 13 -1.373 13.053 -18.009 1.00 41.22 C ATOM 235 O SER A 13 -2.236 13.762 -17.493 1.00 1.24 O ATOM 236 CB SER A 13 -2.736 11.045 -17.403 1.00 61.35 C ATOM 237 OG SER A 13 -4.026 11.200 -17.969 1.00 62.43 O ATOM 0 H SER A 13 0.356 11.284 -17.830 1.00 0.32 H new ATOM 0 HA SER A 13 -2.010 11.531 -19.368 1.00 32.43 H new ATOM 0 HB2 SER A 13 -2.548 9.990 -17.201 1.00 61.35 H new ATOM 0 HB3 SER A 13 -2.690 11.566 -16.446 1.00 61.35 H new ATOM 0 HG SER A 13 -4.699 10.842 -17.353 1.00 62.43 H new ATOM 243 N ALA A 14 -0.158 13.498 -18.312 1.00 65.51 N ATOM 244 CA ALA A 14 0.239 14.875 -18.051 1.00 3.55 C ATOM 245 C ALA A 14 1.461 15.261 -18.877 1.00 43.21 C ATOM 246 O ALA A 14 1.543 16.372 -19.401 1.00 4.30 O ATOM 247 CB ALA A 14 0.519 15.072 -16.568 1.00 22.31 C ATOM 0 H ALA A 14 0.569 12.924 -18.739 1.00 65.51 H new ATOM 0 HA ALA A 14 -0.585 15.525 -18.344 1.00 3.55 H new ATOM 0 HB1 ALA A 14 0.815 16.106 -16.388 1.00 22.31 H new ATOM 0 HB2 ALA A 14 -0.380 14.847 -15.995 1.00 22.31 H new ATOM 0 HB3 ALA A 14 1.324 14.405 -16.258 1.00 22.31 H new ATOM 253 N PHE A 15 2.410 14.337 -18.990 1.00 35.05 N ATOM 254 CA PHE A 15 3.629 14.581 -19.751 1.00 52.33 C ATOM 255 C PHE A 15 3.356 14.512 -21.251 1.00 50.50 C ATOM 256 O PHE A 15 4.044 15.151 -22.048 1.00 13.22 O ATOM 257 CB PHE A 15 4.706 13.564 -19.370 1.00 60.32 C ATOM 258 CG PHE A 15 6.095 14.136 -19.362 1.00 32.15 C ATOM 259 CD1 PHE A 15 6.394 15.251 -18.596 1.00 11.32 C ATOM 260 CD2 PHE A 15 7.101 13.558 -20.118 1.00 41.05 C ATOM 261 CE1 PHE A 15 7.671 15.780 -18.587 1.00 12.13 C ATOM 262 CE2 PHE A 15 8.380 14.082 -20.113 1.00 41.20 C ATOM 263 CZ PHE A 15 8.665 15.194 -19.345 1.00 44.22 C ATOM 0 H PHE A 15 2.358 13.412 -18.564 1.00 35.05 H new ATOM 0 HA PHE A 15 3.984 15.583 -19.509 1.00 52.33 H new ATOM 0 HB2 PHE A 15 4.482 13.162 -18.382 1.00 60.32 H new ATOM 0 HB3 PHE A 15 4.670 12.729 -20.070 1.00 60.32 H new ATOM 0 HD1 PHE A 15 5.621 15.712 -17.999 1.00 11.32 H new ATOM 0 HD2 PHE A 15 6.884 12.687 -20.719 1.00 41.05 H new ATOM 0 HE1 PHE A 15 7.891 16.651 -17.988 1.00 12.13 H new ATOM 0 HE2 PHE A 15 9.155 13.623 -20.709 1.00 41.20 H new ATOM 0 HZ PHE A 15 9.664 15.604 -19.337 1.00 44.22 H new ATOM 273 N ARG A 16 2.348 13.733 -21.628 1.00 20.51 N ATOM 274 CA ARG A 16 1.985 13.578 -23.031 1.00 51.13 C ATOM 275 C ARG A 16 1.042 14.693 -23.475 1.00 34.44 C ATOM 276 O ARG A 16 1.038 15.090 -24.639 1.00 1.52 O ATOM 277 CB ARG A 16 1.327 12.216 -23.263 1.00 42.51 C ATOM 278 CG ARG A 16 -0.084 12.119 -22.707 1.00 51.21 C ATOM 279 CD ARG A 16 -1.127 12.358 -23.788 1.00 45.41 C ATOM 280 NE ARG A 16 -1.309 11.187 -24.641 1.00 51.10 N ATOM 281 CZ ARG A 16 -2.060 10.144 -24.306 1.00 22.32 C ATOM 282 NH1 ARG A 16 -2.695 10.126 -23.142 1.00 43.20 N ATOM 283 NH2 ARG A 16 -2.177 9.115 -25.136 1.00 2.02 N ATOM 0 H ARG A 16 1.768 13.199 -20.981 1.00 20.51 H new ATOM 0 HA ARG A 16 2.897 13.639 -23.625 1.00 51.13 H new ATOM 0 HB2 ARG A 16 1.302 12.012 -24.333 1.00 42.51 H new ATOM 0 HB3 ARG A 16 1.943 11.442 -22.805 1.00 42.51 H new ATOM 0 HG2 ARG A 16 -0.235 11.134 -22.266 1.00 51.21 H new ATOM 0 HG3 ARG A 16 -0.212 12.849 -21.908 1.00 51.21 H new ATOM 0 HD2 ARG A 16 -2.078 12.619 -23.323 1.00 45.41 H new ATOM 0 HD3 ARG A 16 -0.827 13.209 -24.400 1.00 45.41 H new ATOM 0 HE ARG A 16 -0.834 11.169 -25.543 1.00 51.10 H new ATOM 0 HH11 ARG A 16 -2.607 10.915 -22.501 1.00 43.20 H new ATOM 0 HH12 ARG A 16 -3.271 9.324 -22.888 1.00 43.20 H new ATOM 0 HH21 ARG A 16 -1.690 9.125 -26.032 1.00 2.02 H new ATOM 0 HH22 ARG A 16 -2.754 8.315 -24.878 1.00 2.02 H new ATOM 297 N GLY A 17 0.242 15.192 -22.537 1.00 52.12 N ATOM 298 CA GLY A 17 -0.695 16.255 -22.851 1.00 11.13 C ATOM 299 C GLY A 17 0.000 17.545 -23.238 1.00 2.21 C ATOM 300 O GLY A 17 -0.598 18.416 -23.869 1.00 54.32 O ATOM 0 H GLY A 17 0.226 14.879 -21.566 1.00 52.12 H new ATOM 0 HA2 GLY A 17 -1.342 15.935 -23.668 1.00 11.13 H new ATOM 0 HA3 GLY A 17 -1.337 16.436 -21.989 1.00 11.13 H new ATOM 304 N VAL A 18 1.268 17.670 -22.858 1.00 32.33 N ATOM 305 CA VAL A 18 2.045 18.863 -23.168 1.00 44.35 C ATOM 306 C VAL A 18 3.010 18.606 -24.321 1.00 54.32 C ATOM 307 O VAL A 18 3.068 19.378 -25.278 1.00 15.32 O ATOM 308 CB VAL A 18 2.844 19.347 -21.944 1.00 2.42 C ATOM 309 CG1 VAL A 18 3.485 20.698 -22.224 1.00 12.32 C ATOM 310 CG2 VAL A 18 1.947 19.417 -20.717 1.00 44.40 C ATOM 0 H VAL A 18 1.779 16.959 -22.335 1.00 32.33 H new ATOM 0 HA VAL A 18 1.334 19.637 -23.458 1.00 44.35 H new ATOM 0 HB VAL A 18 3.640 18.629 -21.744 1.00 2.42 H new ATOM 0 HG11 VAL A 18 4.045 21.024 -21.348 1.00 12.32 H new ATOM 0 HG12 VAL A 18 4.161 20.611 -23.075 1.00 12.32 H new ATOM 0 HG13 VAL A 18 2.709 21.429 -22.451 1.00 12.32 H new ATOM 0 HG21 VAL A 18 2.528 19.761 -19.861 1.00 44.40 H new ATOM 0 HG22 VAL A 18 1.129 20.113 -20.904 1.00 44.40 H new ATOM 0 HG23 VAL A 18 1.541 18.428 -20.506 1.00 44.40 H new ATOM 320 N GLN A 19 3.764 17.516 -24.223 1.00 11.54 N ATOM 321 CA GLN A 19 4.726 17.158 -25.258 1.00 22.12 C ATOM 322 C GLN A 19 4.024 16.541 -26.463 1.00 44.33 C ATOM 323 O GLN A 19 4.269 15.386 -26.813 1.00 75.31 O ATOM 324 CB GLN A 19 5.764 16.181 -24.703 1.00 4.45 C ATOM 325 CG GLN A 19 6.710 16.809 -23.691 1.00 63.14 C ATOM 326 CD GLN A 19 7.722 15.820 -23.147 1.00 44.21 C ATOM 327 OE1 GLN A 19 7.647 14.622 -23.421 1.00 54.24 O ATOM 328 NE2 GLN A 19 8.678 16.318 -22.371 1.00 20.31 N ATOM 0 H GLN A 19 3.727 16.866 -23.438 1.00 11.54 H new ATOM 0 HA GLN A 19 5.230 18.069 -25.581 1.00 22.12 H new ATOM 0 HB2 GLN A 19 5.248 15.343 -24.234 1.00 4.45 H new ATOM 0 HB3 GLN A 19 6.347 15.775 -25.530 1.00 4.45 H new ATOM 0 HG2 GLN A 19 7.236 17.641 -24.159 1.00 63.14 H new ATOM 0 HG3 GLN A 19 6.131 17.222 -22.865 1.00 63.14 H new ATOM 0 HE21 GLN A 19 8.702 17.318 -22.170 1.00 20.31 H new ATOM 0 HE22 GLN A 19 9.388 15.701 -21.976 1.00 20.31 H new ATOM 337 N LEU A 20 3.152 17.319 -27.095 1.00 32.41 N ATOM 338 CA LEU A 20 2.413 16.849 -28.262 1.00 65.22 C ATOM 339 C LEU A 20 1.506 17.946 -28.810 1.00 71.51 C ATOM 340 O LEU A 20 1.306 18.055 -30.020 1.00 60.24 O ATOM 341 CB LEU A 20 1.583 15.616 -27.902 1.00 74.14 C ATOM 342 CG LEU A 20 0.488 15.230 -28.898 1.00 43.02 C ATOM 343 CD1 LEU A 20 0.605 13.762 -29.277 1.00 32.21 C ATOM 344 CD2 LEU A 20 -0.888 15.526 -28.320 1.00 23.14 C ATOM 0 H LEU A 20 2.939 18.278 -26.819 1.00 32.41 H new ATOM 0 HA LEU A 20 3.134 16.580 -29.034 1.00 65.22 H new ATOM 0 HB2 LEU A 20 2.259 14.768 -27.789 1.00 74.14 H new ATOM 0 HB3 LEU A 20 1.119 15.786 -26.930 1.00 74.14 H new ATOM 0 HG LEU A 20 0.617 15.828 -29.800 1.00 43.02 H new ATOM 0 HD11 LEU A 20 -0.182 13.505 -29.986 1.00 32.21 H new ATOM 0 HD12 LEU A 20 1.578 13.581 -29.733 1.00 32.21 H new ATOM 0 HD13 LEU A 20 0.503 13.146 -28.383 1.00 32.21 H new ATOM 0 HD21 LEU A 20 -1.654 15.245 -29.042 1.00 23.14 H new ATOM 0 HD22 LEU A 20 -1.028 14.955 -27.402 1.00 23.14 H new ATOM 0 HD23 LEU A 20 -0.969 16.591 -28.101 1.00 23.14 H new ATOM 356 N THR A 21 0.959 18.759 -27.911 1.00 65.43 N ATOM 357 CA THR A 21 0.074 19.848 -28.304 1.00 63.30 C ATOM 358 C THR A 21 0.857 20.988 -28.946 1.00 35.23 C ATOM 359 O THR A 21 0.303 21.782 -29.707 1.00 23.11 O ATOM 360 CB THR A 21 -0.712 20.395 -27.098 1.00 74.11 C ATOM 361 OG1 THR A 21 0.100 20.346 -25.920 1.00 42.11 O ATOM 362 CG2 THR A 21 -1.987 19.594 -26.875 1.00 4.52 C ATOM 0 H THR A 21 1.114 18.683 -26.906 1.00 65.43 H new ATOM 0 HA THR A 21 -0.628 19.439 -29.031 1.00 63.30 H new ATOM 0 HB THR A 21 -0.983 21.430 -27.308 1.00 74.11 H new ATOM 0 HG1 THR A 21 -0.235 19.646 -25.321 1.00 42.11 H new ATOM 0 HG21 THR A 21 -2.526 19.999 -26.018 1.00 4.52 H new ATOM 0 HG22 THR A 21 -2.617 19.658 -27.762 1.00 4.52 H new ATOM 0 HG23 THR A 21 -1.733 18.551 -26.685 1.00 4.52 H new ATOM 370 N TYR A 22 2.146 21.063 -28.635 1.00 33.04 N ATOM 371 CA TYR A 22 3.004 22.108 -29.180 1.00 70.11 C ATOM 372 C TYR A 22 4.257 21.509 -29.811 1.00 43.12 C ATOM 373 O TYR A 22 5.100 22.229 -30.346 1.00 20.13 O ATOM 374 CB TYR A 22 3.396 23.100 -28.083 1.00 73.54 C ATOM 375 CG TYR A 22 3.753 24.472 -28.607 1.00 61.05 C ATOM 376 CD1 TYR A 22 2.889 25.163 -29.448 1.00 2.22 C ATOM 377 CD2 TYR A 22 4.955 25.078 -28.261 1.00 73.13 C ATOM 378 CE1 TYR A 22 3.212 26.417 -29.930 1.00 22.05 C ATOM 379 CE2 TYR A 22 5.285 26.332 -28.737 1.00 44.11 C ATOM 380 CZ TYR A 22 4.411 26.997 -29.571 1.00 42.22 C ATOM 381 OH TYR A 22 4.736 28.247 -30.048 1.00 30.41 O ATOM 0 H TYR A 22 2.620 20.413 -28.008 1.00 33.04 H new ATOM 0 HA TYR A 22 2.445 22.635 -29.954 1.00 70.11 H new ATOM 0 HB2 TYR A 22 2.571 23.193 -27.377 1.00 73.54 H new ATOM 0 HB3 TYR A 22 4.245 22.700 -27.529 1.00 73.54 H new ATOM 0 HD1 TYR A 22 1.949 24.712 -29.730 1.00 2.22 H new ATOM 0 HD2 TYR A 22 5.643 24.560 -27.609 1.00 73.13 H new ATOM 0 HE1 TYR A 22 2.530 26.940 -30.584 1.00 22.05 H new ATOM 0 HE2 TYR A 22 6.223 26.789 -28.457 1.00 44.11 H new ATOM 0 HH TYR A 22 5.613 28.512 -29.700 1.00 30.41 H new ATOM 391 N GLU A 23 4.371 20.186 -29.745 1.00 2.31 N ATOM 392 CA GLU A 23 5.521 19.490 -30.310 1.00 3.05 C ATOM 393 C GLU A 23 5.713 19.858 -31.778 1.00 73.32 C ATOM 394 O GLU A 23 6.839 19.932 -32.269 1.00 44.44 O ATOM 395 CB GLU A 23 5.348 17.976 -30.170 1.00 1.22 C ATOM 396 CG GLU A 23 4.365 17.382 -31.164 1.00 61.42 C ATOM 397 CD GLU A 23 4.301 15.869 -31.087 1.00 71.45 C ATOM 398 OE1 GLU A 23 5.242 15.261 -30.536 1.00 1.44 O ATOM 399 OE2 GLU A 23 3.308 15.292 -31.580 1.00 23.14 O ATOM 0 H GLU A 23 3.682 19.575 -29.306 1.00 2.31 H new ATOM 0 HA GLU A 23 6.408 19.800 -29.757 1.00 3.05 H new ATOM 0 HB2 GLU A 23 6.317 17.495 -30.298 1.00 1.22 H new ATOM 0 HB3 GLU A 23 5.011 17.749 -29.159 1.00 1.22 H new ATOM 0 HG2 GLU A 23 3.373 17.794 -30.979 1.00 61.42 H new ATOM 0 HG3 GLU A 23 4.650 17.679 -32.173 1.00 61.42 H new ATOM 406 N HIS A 24 4.603 20.086 -32.474 1.00 65.24 N ATOM 407 CA HIS A 24 4.648 20.446 -33.887 1.00 61.32 C ATOM 408 C HIS A 24 5.422 21.744 -34.093 1.00 3.21 C ATOM 409 O HIS A 24 5.946 22.003 -35.177 1.00 61.31 O ATOM 410 CB HIS A 24 3.231 20.589 -34.444 1.00 2.54 C ATOM 411 CG HIS A 24 2.397 21.591 -33.706 1.00 41.33 C ATOM 412 ND1 HIS A 24 2.083 22.832 -34.219 1.00 5.52 N ATOM 413 CD2 HIS A 24 1.809 21.529 -32.489 1.00 10.22 C ATOM 414 CE1 HIS A 24 1.340 23.491 -33.348 1.00 1.13 C ATOM 415 NE2 HIS A 24 1.159 22.722 -32.289 1.00 75.03 N ATOM 0 H HIS A 24 3.663 20.028 -32.083 1.00 65.24 H new ATOM 0 HA HIS A 24 5.162 19.649 -34.423 1.00 61.32 H new ATOM 0 HB2 HIS A 24 3.289 20.879 -35.493 1.00 2.54 H new ATOM 0 HB3 HIS A 24 2.735 19.619 -34.408 1.00 2.54 H new ATOM 0 HD2 HIS A 24 1.844 20.696 -31.802 1.00 10.22 H new ATOM 0 HE1 HIS A 24 0.947 24.489 -33.479 1.00 1.13 H new ATOM 0 HE2 HIS A 24 0.624 22.974 -31.458 1.00 75.03 H new ATOM 423 N THR A 25 5.490 22.559 -33.045 1.00 4.51 N ATOM 424 CA THR A 25 6.198 23.832 -33.111 1.00 24.41 C ATOM 425 C THR A 25 6.945 24.113 -31.812 1.00 40.41 C ATOM 426 O THR A 25 6.643 25.077 -31.108 1.00 61.43 O ATOM 427 CB THR A 25 5.233 24.997 -33.398 1.00 44.33 C ATOM 428 OG1 THR A 25 4.212 25.047 -32.396 1.00 22.54 O ATOM 429 CG2 THR A 25 4.596 24.846 -34.771 1.00 41.43 C ATOM 0 H THR A 25 5.063 22.360 -32.140 1.00 4.51 H new ATOM 0 HA THR A 25 6.914 23.754 -33.929 1.00 24.41 H new ATOM 0 HB THR A 25 5.804 25.925 -33.380 1.00 44.33 H new ATOM 0 HG1 THR A 25 4.528 25.576 -31.634 1.00 22.54 H new ATOM 0 HG21 THR A 25 3.918 25.680 -34.951 1.00 41.43 H new ATOM 0 HG22 THR A 25 5.374 24.839 -35.534 1.00 41.43 H new ATOM 0 HG23 THR A 25 4.038 23.910 -34.812 1.00 41.43 H new ATOM 437 N MET A 26 7.921 23.267 -31.501 1.00 4.22 N ATOM 438 CA MET A 26 8.713 23.427 -30.286 1.00 53.43 C ATOM 439 C MET A 26 10.193 23.583 -30.619 1.00 3.12 C ATOM 440 O MET A 26 10.744 24.682 -30.544 1.00 45.11 O ATOM 441 CB MET A 26 8.510 22.229 -29.358 1.00 32.51 C ATOM 442 CG MET A 26 7.289 22.354 -28.461 1.00 51.21 C ATOM 443 SD MET A 26 7.695 22.209 -26.710 1.00 62.34 S ATOM 444 CE MET A 26 6.991 20.606 -26.331 1.00 62.04 C ATOM 0 H MET A 26 8.183 22.464 -32.073 1.00 4.22 H new ATOM 0 HA MET A 26 8.376 24.331 -29.779 1.00 53.43 H new ATOM 0 HB2 MET A 26 8.417 21.325 -29.960 1.00 32.51 H new ATOM 0 HB3 MET A 26 9.397 22.108 -28.736 1.00 32.51 H new ATOM 0 HG2 MET A 26 6.809 23.316 -28.640 1.00 51.21 H new ATOM 0 HG3 MET A 26 6.567 21.582 -28.728 1.00 51.21 H new ATOM 0 HE1 MET A 26 7.161 20.373 -25.280 1.00 62.04 H new ATOM 0 HE2 MET A 26 5.919 20.623 -26.530 1.00 62.04 H new ATOM 0 HE3 MET A 26 7.463 19.845 -26.952 1.00 62.04 H new ATOM 454 N LEU A 27 10.832 22.478 -30.985 1.00 60.53 N ATOM 455 CA LEU A 27 12.250 22.491 -31.329 1.00 53.31 C ATOM 456 C LEU A 27 12.455 22.165 -32.805 1.00 23.02 C ATOM 457 O LEU A 27 13.536 21.740 -33.211 1.00 25.11 O ATOM 458 CB LEU A 27 13.015 21.490 -30.462 1.00 73.21 C ATOM 459 CG LEU A 27 14.264 22.025 -29.762 1.00 65.03 C ATOM 460 CD1 LEU A 27 13.936 22.460 -28.342 1.00 64.54 C ATOM 461 CD2 LEU A 27 15.365 20.974 -29.760 1.00 3.44 C ATOM 0 H LEU A 27 10.391 21.561 -31.051 1.00 60.53 H new ATOM 0 HA LEU A 27 12.635 23.493 -31.141 1.00 53.31 H new ATOM 0 HB2 LEU A 27 12.335 21.103 -29.703 1.00 73.21 H new ATOM 0 HB3 LEU A 27 13.307 20.647 -31.088 1.00 73.21 H new ATOM 0 HG LEU A 27 14.621 22.895 -30.312 1.00 65.03 H new ATOM 0 HD11 LEU A 27 14.838 22.838 -27.860 1.00 64.54 H new ATOM 0 HD12 LEU A 27 13.181 23.246 -28.367 1.00 64.54 H new ATOM 0 HD13 LEU A 27 13.554 21.608 -27.780 1.00 64.54 H new ATOM 0 HD21 LEU A 27 16.247 21.372 -29.258 1.00 3.44 H new ATOM 0 HD22 LEU A 27 15.018 20.085 -29.234 1.00 3.44 H new ATOM 0 HD23 LEU A 27 15.620 20.712 -30.787 1.00 3.44 H new ATOM 473 N GLN A 28 11.411 22.369 -33.602 1.00 24.13 N ATOM 474 CA GLN A 28 11.479 22.098 -35.033 1.00 32.42 C ATOM 475 C GLN A 28 11.374 23.389 -35.837 1.00 74.13 C ATOM 476 O GLN A 28 11.017 23.372 -37.016 1.00 24.23 O ATOM 477 CB GLN A 28 10.364 21.134 -35.444 1.00 13.43 C ATOM 478 CG GLN A 28 10.766 19.670 -35.370 1.00 3.44 C ATOM 479 CD GLN A 28 11.363 19.163 -36.667 1.00 64.13 C ATOM 480 OE1 GLN A 28 12.583 19.063 -36.806 1.00 31.34 O ATOM 481 NE2 GLN A 28 10.505 18.839 -37.627 1.00 42.04 N ATOM 0 H GLN A 28 10.509 22.721 -33.281 1.00 24.13 H new ATOM 0 HA GLN A 28 12.444 21.638 -35.245 1.00 32.42 H new ATOM 0 HB2 GLN A 28 9.499 21.297 -34.801 1.00 13.43 H new ATOM 0 HB3 GLN A 28 10.052 21.365 -36.463 1.00 13.43 H new ATOM 0 HG2 GLN A 28 11.488 19.536 -34.565 1.00 3.44 H new ATOM 0 HG3 GLN A 28 9.892 19.069 -35.117 1.00 3.44 H new ATOM 0 HE21 GLN A 28 9.502 18.937 -37.469 1.00 42.04 H new ATOM 0 HE22 GLN A 28 10.849 18.492 -38.522 1.00 42.04 H new