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 24 HIS : no HD1:sc= -1.55 X(o=-0.38,f=-0.37) USER MOD Set 1.2: A 25 THR OG1 : rot 53:sc= 1.17 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 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 104:sc= 0.815 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl -112:sc= 0 (180deg=-1.56) USER MOD Single : A 28 GLN : amide:sc= -0.0414 X(o=-0.041,f=0) USER MOD ----------------------------------------------------------------- ATOM 211 N TYR A 12 1.097 10.476 -16.384 1.00 20.13 N ATOM 212 CA TYR A 12 0.462 9.981 -17.600 1.00 1.44 C ATOM 213 C TYR A 12 -0.043 11.136 -18.459 1.00 13.43 C ATOM 214 O TYR A 12 -0.099 11.035 -19.684 1.00 52.22 O ATOM 215 CB TYR A 12 -0.696 9.046 -17.251 1.00 34.43 C ATOM 216 CG TYR A 12 -0.887 7.921 -18.244 1.00 4.24 C ATOM 217 CD1 TYR A 12 0.061 6.912 -18.370 1.00 14.31 C ATOM 218 CD2 TYR A 12 -2.012 7.868 -19.056 1.00 34.02 C ATOM 219 CE1 TYR A 12 -0.108 5.883 -19.276 1.00 54.31 C ATOM 220 CE2 TYR A 12 -2.190 6.842 -19.964 1.00 15.14 C ATOM 221 CZ TYR A 12 -1.236 5.852 -20.070 1.00 42.32 C ATOM 222 OH TYR A 12 -1.409 4.829 -20.974 1.00 43.54 O ATOM 0 HA TYR A 12 1.208 9.427 -18.170 1.00 1.44 H new ATOM 0 HB2 TYR A 12 -0.523 8.621 -16.262 1.00 34.43 H new ATOM 0 HB3 TYR A 12 -1.616 9.627 -17.192 1.00 34.43 H new ATOM 0 HD1 TYR A 12 0.944 6.933 -17.749 1.00 14.31 H new ATOM 0 HD2 TYR A 12 -2.761 8.642 -18.976 1.00 34.02 H new ATOM 0 HE1 TYR A 12 0.638 5.107 -19.362 1.00 54.31 H new ATOM 0 HE2 TYR A 12 -3.072 6.816 -20.587 1.00 15.14 H new ATOM 0 HH TYR A 12 -2.255 4.955 -21.453 1.00 43.54 H new ATOM 232 N SER A 13 -0.410 12.235 -17.806 1.00 31.52 N ATOM 233 CA SER A 13 -0.914 13.409 -18.508 1.00 72.10 C ATOM 234 C SER A 13 -0.020 14.619 -18.254 1.00 74.00 C ATOM 235 O SER A 13 -0.471 15.762 -18.320 1.00 13.13 O ATOM 236 CB SER A 13 -2.346 13.717 -18.067 1.00 54.14 C ATOM 237 OG SER A 13 -3.222 13.770 -19.180 1.00 72.32 O ATOM 0 H SER A 13 -0.367 12.336 -16.792 1.00 31.52 H new ATOM 0 HA SER A 13 -0.909 13.193 -19.576 1.00 72.10 H new ATOM 0 HB2 SER A 13 -2.687 12.953 -17.368 1.00 54.14 H new ATOM 0 HB3 SER A 13 -2.370 14.669 -17.536 1.00 54.14 H new ATOM 0 HG SER A 13 -4.131 13.967 -18.872 1.00 72.32 H new ATOM 243 N ALA A 14 1.250 14.358 -17.963 1.00 71.25 N ATOM 244 CA ALA A 14 2.208 15.424 -17.701 1.00 44.24 C ATOM 245 C ALA A 14 3.410 15.324 -18.634 1.00 63.45 C ATOM 246 O ALA A 14 3.960 16.337 -19.067 1.00 53.00 O ATOM 247 CB ALA A 14 2.660 15.382 -16.249 1.00 43.41 C ATOM 0 H ALA A 14 1.639 13.417 -17.903 1.00 71.25 H new ATOM 0 HA ALA A 14 1.714 16.377 -17.889 1.00 44.24 H new ATOM 0 HB1 ALA A 14 3.376 16.184 -16.067 1.00 43.41 H new ATOM 0 HB2 ALA A 14 1.797 15.511 -15.595 1.00 43.41 H new ATOM 0 HB3 ALA A 14 3.132 14.421 -16.042 1.00 43.41 H new ATOM 253 N PHE A 15 3.815 14.095 -18.941 1.00 13.33 N ATOM 254 CA PHE A 15 4.953 13.863 -19.822 1.00 23.44 C ATOM 255 C PHE A 15 4.515 13.843 -21.283 1.00 61.01 C ATOM 256 O PHE A 15 5.213 14.355 -22.158 1.00 41.23 O ATOM 257 CB PHE A 15 5.639 12.542 -19.465 1.00 43.13 C ATOM 258 CG PHE A 15 6.708 12.140 -20.441 1.00 24.25 C ATOM 259 CD1 PHE A 15 7.907 12.832 -20.499 1.00 25.44 C ATOM 260 CD2 PHE A 15 6.515 11.070 -21.299 1.00 35.52 C ATOM 261 CE1 PHE A 15 8.892 12.464 -21.396 1.00 24.14 C ATOM 262 CE2 PHE A 15 7.496 10.697 -22.198 1.00 21.23 C ATOM 263 CZ PHE A 15 8.687 11.394 -22.245 1.00 41.54 C ATOM 0 H PHE A 15 3.372 13.245 -18.592 1.00 13.33 H new ATOM 0 HA PHE A 15 5.660 14.681 -19.685 1.00 23.44 H new ATOM 0 HB2 PHE A 15 6.079 12.627 -18.471 1.00 43.13 H new ATOM 0 HB3 PHE A 15 4.888 11.753 -19.415 1.00 43.13 H new ATOM 0 HD1 PHE A 15 8.074 13.668 -19.836 1.00 25.44 H new ATOM 0 HD2 PHE A 15 5.586 10.520 -21.265 1.00 35.52 H new ATOM 0 HE1 PHE A 15 9.821 13.013 -21.433 1.00 24.14 H new ATOM 0 HE2 PHE A 15 7.331 9.862 -22.863 1.00 21.23 H new ATOM 0 HZ PHE A 15 9.457 11.103 -22.944 1.00 41.54 H new ATOM 273 N ARG A 16 3.355 13.248 -21.539 1.00 32.43 N ATOM 274 CA ARG A 16 2.824 13.159 -22.894 1.00 33.04 C ATOM 275 C ARG A 16 1.969 14.379 -23.223 1.00 53.12 C ATOM 276 O ARG A 16 1.921 14.825 -24.369 1.00 11.23 O ATOM 277 CB ARG A 16 1.995 11.883 -23.057 1.00 44.31 C ATOM 278 CG ARG A 16 0.653 11.933 -22.346 1.00 51.41 C ATOM 279 CD ARG A 16 -0.459 12.375 -23.285 1.00 44.12 C ATOM 280 NE ARG A 16 -1.565 11.422 -23.310 1.00 13.54 N ATOM 281 CZ ARG A 16 -1.519 10.258 -23.947 1.00 25.23 C ATOM 282 NH1 ARG A 16 -0.425 9.904 -24.608 1.00 33.51 N ATOM 283 NH2 ARG A 16 -2.567 9.444 -23.923 1.00 4.44 N ATOM 0 H ARG A 16 2.765 12.820 -20.826 1.00 32.43 H new ATOM 0 HA ARG A 16 3.665 13.128 -23.586 1.00 33.04 H new ATOM 0 HB2 ARG A 16 1.827 11.702 -24.119 1.00 44.31 H new ATOM 0 HB3 ARG A 16 2.567 11.037 -22.676 1.00 44.31 H new ATOM 0 HG2 ARG A 16 0.418 10.949 -21.940 1.00 51.41 H new ATOM 0 HG3 ARG A 16 0.713 12.620 -21.502 1.00 51.41 H new ATOM 0 HD2 ARG A 16 -0.829 13.352 -22.974 1.00 44.12 H new ATOM 0 HD3 ARG A 16 -0.058 12.492 -24.292 1.00 44.12 H new ATOM 0 HE ARG A 16 -2.421 11.664 -22.810 1.00 13.54 H new ATOM 0 HH11 ARG A 16 0.383 10.526 -24.628 1.00 33.51 H new ATOM 0 HH12 ARG A 16 -0.392 9.009 -25.097 1.00 33.51 H new ATOM 0 HH21 ARG A 16 -3.410 9.712 -23.415 1.00 4.44 H new ATOM 0 HH22 ARG A 16 -2.530 8.550 -24.413 1.00 4.44 H new ATOM 297 N GLY A 17 1.294 14.914 -22.210 1.00 0.11 N ATOM 298 CA GLY A 17 0.450 16.077 -22.413 1.00 35.34 C ATOM 299 C GLY A 17 1.228 17.280 -22.906 1.00 62.14 C ATOM 300 O GLY A 17 0.661 18.190 -23.511 1.00 0.34 O ATOM 0 H GLY A 17 1.317 14.563 -21.253 1.00 0.11 H new ATOM 0 HA2 GLY A 17 -0.331 15.834 -23.133 1.00 35.34 H new ATOM 0 HA3 GLY A 17 -0.047 16.329 -21.476 1.00 35.34 H new ATOM 304 N VAL A 18 2.532 17.286 -22.648 1.00 20.13 N ATOM 305 CA VAL A 18 3.390 18.387 -23.070 1.00 20.35 C ATOM 306 C VAL A 18 4.162 18.028 -24.334 1.00 52.45 C ATOM 307 O VAL A 18 4.352 18.867 -25.215 1.00 22.21 O ATOM 308 CB VAL A 18 4.390 18.775 -21.964 1.00 32.51 C ATOM 309 CG1 VAL A 18 5.138 20.044 -22.342 1.00 23.42 C ATOM 310 CG2 VAL A 18 3.672 18.945 -20.633 1.00 43.13 C ATOM 0 H VAL A 18 3.017 16.541 -22.149 1.00 20.13 H new ATOM 0 HA VAL A 18 2.738 19.236 -23.274 1.00 20.35 H new ATOM 0 HB VAL A 18 5.118 17.971 -21.858 1.00 32.51 H new ATOM 0 HG11 VAL A 18 5.840 20.303 -21.549 1.00 23.42 H new ATOM 0 HG12 VAL A 18 5.684 19.881 -23.271 1.00 23.42 H new ATOM 0 HG13 VAL A 18 4.427 20.859 -22.477 1.00 23.42 H new ATOM 0 HG21 VAL A 18 4.393 19.219 -19.863 1.00 43.13 H new ATOM 0 HG22 VAL A 18 2.921 19.730 -20.722 1.00 43.13 H new ATOM 0 HG23 VAL A 18 3.187 18.008 -20.359 1.00 43.13 H new ATOM 320 N GLN A 19 4.603 16.777 -24.417 1.00 40.44 N ATOM 321 CA GLN A 19 5.355 16.308 -25.575 1.00 53.25 C ATOM 322 C GLN A 19 4.418 15.953 -26.725 1.00 74.30 C ATOM 323 O GLN A 19 4.421 14.823 -27.216 1.00 33.13 O ATOM 324 CB GLN A 19 6.205 15.093 -25.200 1.00 54.11 C ATOM 325 CG GLN A 19 7.308 15.407 -24.203 1.00 2.10 C ATOM 326 CD GLN A 19 8.650 15.637 -24.870 1.00 71.54 C ATOM 327 OE1 GLN A 19 9.137 16.765 -24.940 1.00 13.40 O ATOM 328 NE2 GLN A 19 9.256 14.564 -25.366 1.00 31.10 N ATOM 0 H GLN A 19 4.453 16.070 -23.697 1.00 40.44 H new ATOM 0 HA GLN A 19 6.012 17.115 -25.901 1.00 53.25 H new ATOM 0 HB2 GLN A 19 5.558 14.322 -24.782 1.00 54.11 H new ATOM 0 HB3 GLN A 19 6.651 14.679 -26.104 1.00 54.11 H new ATOM 0 HG2 GLN A 19 7.034 16.294 -23.631 1.00 2.10 H new ATOM 0 HG3 GLN A 19 7.396 14.585 -23.493 1.00 2.10 H new ATOM 0 HE21 GLN A 19 8.816 13.647 -25.286 1.00 31.10 H new ATOM 0 HE22 GLN A 19 10.161 14.657 -25.827 1.00 31.10 H new ATOM 337 N LEU A 20 3.616 16.923 -27.150 1.00 44.22 N ATOM 338 CA LEU A 20 2.673 16.713 -28.243 1.00 32.23 C ATOM 339 C LEU A 20 1.960 18.012 -28.604 1.00 60.15 C ATOM 340 O LEU A 20 1.680 18.275 -29.775 1.00 22.14 O ATOM 341 CB LEU A 20 1.647 15.645 -27.859 1.00 22.15 C ATOM 342 CG LEU A 20 0.533 15.388 -28.874 1.00 1.01 C ATOM 343 CD1 LEU A 20 0.978 14.364 -29.906 1.00 73.34 C ATOM 344 CD2 LEU A 20 -0.733 14.923 -28.170 1.00 14.31 C ATOM 0 H LEU A 20 3.600 17.863 -26.754 1.00 44.22 H new ATOM 0 HA LEU A 20 3.234 16.374 -29.114 1.00 32.23 H new ATOM 0 HB2 LEU A 20 2.176 14.708 -27.685 1.00 22.15 H new ATOM 0 HB3 LEU A 20 1.189 15.933 -26.913 1.00 22.15 H new ATOM 0 HG LEU A 20 0.315 16.323 -29.390 1.00 1.01 H new ATOM 0 HD11 LEU A 20 0.172 14.194 -30.620 1.00 73.34 H new ATOM 0 HD12 LEU A 20 1.857 14.736 -30.432 1.00 73.34 H new ATOM 0 HD13 LEU A 20 1.224 13.427 -29.406 1.00 73.34 H new ATOM 0 HD21 LEU A 20 -1.515 14.745 -28.908 1.00 14.31 H new ATOM 0 HD22 LEU A 20 -0.529 14.000 -27.627 1.00 14.31 H new ATOM 0 HD23 LEU A 20 -1.063 15.691 -27.470 1.00 14.31 H new ATOM 356 N THR A 21 1.670 18.824 -27.592 1.00 71.52 N ATOM 357 CA THR A 21 0.991 20.096 -27.803 1.00 61.20 C ATOM 358 C THR A 21 1.993 21.225 -28.015 1.00 11.11 C ATOM 359 O THR A 21 1.661 22.264 -28.587 1.00 33.51 O ATOM 360 CB THR A 21 0.079 20.450 -26.613 1.00 44.11 C ATOM 361 OG1 THR A 21 -0.228 19.270 -25.863 1.00 73.43 O ATOM 362 CG2 THR A 21 -1.208 21.102 -27.093 1.00 54.03 C ATOM 0 H THR A 21 1.895 18.623 -26.618 1.00 71.52 H new ATOM 0 HA THR A 21 0.380 19.984 -28.698 1.00 61.20 H new ATOM 0 HB THR A 21 0.609 21.157 -25.975 1.00 44.11 H new ATOM 0 HG1 THR A 21 0.301 19.260 -25.038 1.00 73.43 H new ATOM 0 HG21 THR A 21 -1.836 21.343 -26.235 1.00 54.03 H new ATOM 0 HG22 THR A 21 -0.972 22.016 -27.638 1.00 54.03 H new ATOM 0 HG23 THR A 21 -1.741 20.415 -27.751 1.00 54.03 H new ATOM 370 N TYR A 22 3.220 21.016 -27.551 1.00 71.42 N ATOM 371 CA TYR A 22 4.270 22.018 -27.689 1.00 22.44 C ATOM 372 C TYR A 22 5.490 21.435 -28.397 1.00 34.03 C ATOM 373 O TYR A 22 6.561 22.040 -28.408 1.00 62.43 O ATOM 374 CB TYR A 22 4.673 22.556 -26.315 1.00 4.02 C ATOM 375 CG TYR A 22 4.835 24.059 -26.277 1.00 73.10 C ATOM 376 CD1 TYR A 22 3.746 24.900 -26.473 1.00 21.42 C ATOM 377 CD2 TYR A 22 6.076 24.638 -26.045 1.00 2.25 C ATOM 378 CE1 TYR A 22 3.889 26.273 -26.440 1.00 3.12 C ATOM 379 CE2 TYR A 22 6.228 26.011 -26.008 1.00 65.24 C ATOM 380 CZ TYR A 22 5.132 26.824 -26.207 1.00 62.11 C ATOM 381 OH TYR A 22 5.279 28.192 -26.172 1.00 73.31 O ATOM 0 H TYR A 22 3.512 20.162 -27.076 1.00 71.42 H new ATOM 0 HA TYR A 22 3.879 22.837 -28.293 1.00 22.44 H new ATOM 0 HB2 TYR A 22 3.920 22.261 -25.584 1.00 4.02 H new ATOM 0 HB3 TYR A 22 5.611 22.090 -26.012 1.00 4.02 H new ATOM 0 HD1 TYR A 22 2.771 24.472 -26.654 1.00 21.42 H new ATOM 0 HD2 TYR A 22 6.937 24.004 -25.891 1.00 2.25 H new ATOM 0 HE1 TYR A 22 3.032 26.912 -26.596 1.00 3.12 H new ATOM 0 HE2 TYR A 22 7.200 26.445 -25.824 1.00 65.24 H new ATOM 0 HH TYR A 22 6.217 28.416 -25.996 1.00 73.31 H new ATOM 391 N GLU A 23 5.316 20.256 -28.987 1.00 1.42 N ATOM 392 CA GLU A 23 6.402 19.591 -29.697 1.00 40.43 C ATOM 393 C GLU A 23 6.112 19.523 -31.194 1.00 12.41 C ATOM 394 O GLU A 23 7.028 19.446 -32.013 1.00 4.34 O ATOM 395 CB GLU A 23 6.615 18.181 -29.143 1.00 43.14 C ATOM 396 CG GLU A 23 7.410 18.149 -27.849 1.00 12.44 C ATOM 397 CD GLU A 23 8.882 18.444 -28.060 1.00 62.52 C ATOM 398 OE1 GLU A 23 9.557 17.636 -28.732 1.00 23.40 O ATOM 399 OE2 GLU A 23 9.359 19.481 -27.554 1.00 64.44 O ATOM 0 H GLU A 23 4.435 19.743 -28.987 1.00 1.42 H new ATOM 0 HA GLU A 23 7.311 20.174 -29.547 1.00 40.43 H new ATOM 0 HB2 GLU A 23 5.644 17.715 -28.974 1.00 43.14 H new ATOM 0 HB3 GLU A 23 7.131 17.580 -29.892 1.00 43.14 H new ATOM 0 HG2 GLU A 23 6.994 18.878 -27.153 1.00 12.44 H new ATOM 0 HG3 GLU A 23 7.303 17.168 -27.386 1.00 12.44 H new ATOM 406 N HIS A 24 4.830 19.552 -31.544 1.00 33.20 N ATOM 407 CA HIS A 24 4.417 19.493 -32.942 1.00 5.51 C ATOM 408 C HIS A 24 5.149 20.547 -33.769 1.00 23.55 C ATOM 409 O HIS A 24 5.547 20.293 -34.906 1.00 61.31 O ATOM 410 CB HIS A 24 2.907 19.696 -33.059 1.00 15.01 C ATOM 411 CG HIS A 24 2.436 21.013 -32.524 1.00 54.30 C ATOM 412 ND1 HIS A 24 1.824 21.968 -33.308 1.00 14.50 N ATOM 413 CD2 HIS A 24 2.488 21.532 -31.275 1.00 23.53 C ATOM 414 CE1 HIS A 24 1.522 23.018 -32.564 1.00 72.24 C ATOM 415 NE2 HIS A 24 1.914 22.778 -31.326 1.00 62.12 N ATOM 0 H HIS A 24 4.059 19.616 -30.879 1.00 33.20 H new ATOM 0 HA HIS A 24 4.674 18.507 -33.330 1.00 5.51 H new ATOM 0 HB2 HIS A 24 2.618 19.615 -34.107 1.00 15.01 H new ATOM 0 HB3 HIS A 24 2.398 18.893 -32.525 1.00 15.01 H new ATOM 0 HD2 HIS A 24 2.904 21.054 -30.400 1.00 23.53 H new ATOM 0 HE1 HIS A 24 1.037 23.919 -32.910 1.00 72.24 H new ATOM 0 HE2 HIS A 24 1.808 23.415 -30.536 1.00 62.12 H new ATOM 423 N THR A 25 5.323 21.731 -33.190 1.00 24.44 N ATOM 424 CA THR A 25 6.005 22.823 -33.873 1.00 22.41 C ATOM 425 C THR A 25 6.705 23.742 -32.878 1.00 63.44 C ATOM 426 O THR A 25 6.124 24.719 -32.407 1.00 64.30 O ATOM 427 CB THR A 25 5.024 23.654 -34.721 1.00 3.44 C ATOM 428 OG1 THR A 25 4.046 24.270 -33.875 1.00 62.10 O ATOM 429 CG2 THR A 25 4.330 22.783 -35.756 1.00 62.42 C ATOM 0 H THR A 25 5.001 21.958 -32.249 1.00 24.44 H new ATOM 0 HA THR A 25 6.748 22.371 -34.530 1.00 22.41 H new ATOM 0 HB THR A 25 5.592 24.425 -35.241 1.00 3.44 H new ATOM 0 HG1 THR A 25 4.497 24.764 -33.159 1.00 62.10 H new ATOM 0 HG21 THR A 25 3.642 23.393 -36.342 1.00 62.42 H new ATOM 0 HG22 THR A 25 5.075 22.339 -36.416 1.00 62.42 H new ATOM 0 HG23 THR A 25 3.774 21.992 -35.252 1.00 62.42 H new ATOM 437 N MET A 26 7.956 23.422 -32.564 1.00 45.22 N ATOM 438 CA MET A 26 8.736 24.222 -31.626 1.00 63.43 C ATOM 439 C MET A 26 10.213 24.223 -32.010 1.00 13.20 C ATOM 440 O MET A 26 10.729 25.214 -32.529 1.00 13.24 O ATOM 441 CB MET A 26 8.568 23.686 -30.203 1.00 73.23 C ATOM 442 CG MET A 26 7.722 24.582 -29.313 1.00 31.41 C ATOM 443 SD MET A 26 8.473 26.198 -29.040 1.00 54.23 S ATOM 444 CE MET A 26 9.609 25.823 -27.708 1.00 45.21 C ATOM 0 H MET A 26 8.451 22.615 -32.945 1.00 45.22 H new ATOM 0 HA MET A 26 8.367 25.247 -31.667 1.00 63.43 H new ATOM 0 HB2 MET A 26 8.112 22.697 -30.247 1.00 73.23 H new ATOM 0 HB3 MET A 26 9.552 23.563 -29.751 1.00 73.23 H new ATOM 0 HG2 MET A 26 6.739 24.714 -29.766 1.00 31.41 H new ATOM 0 HG3 MET A 26 7.567 24.091 -28.352 1.00 31.41 H new ATOM 0 HE1 MET A 26 9.278 26.321 -26.797 1.00 45.21 H new ATOM 0 HE2 MET A 26 9.634 24.746 -27.544 1.00 45.21 H new ATOM 0 HE3 MET A 26 10.607 26.174 -27.971 1.00 45.21 H new ATOM 454 N LEU A 27 10.888 23.109 -31.752 1.00 35.52 N ATOM 455 CA LEU A 27 12.306 22.982 -32.070 1.00 75.50 C ATOM 456 C LEU A 27 12.508 22.143 -33.328 1.00 23.33 C ATOM 457 O LEU A 27 13.568 21.550 -33.525 1.00 24.53 O ATOM 458 CB LEU A 27 13.057 22.351 -30.896 1.00 44.53 C ATOM 459 CG LEU A 27 13.458 23.302 -29.768 1.00 11.33 C ATOM 460 CD1 LEU A 27 14.400 24.378 -30.285 1.00 52.33 C ATOM 461 CD2 LEU A 27 12.224 23.930 -29.136 1.00 30.10 C ATOM 0 H LEU A 27 10.476 22.280 -31.323 1.00 35.52 H new ATOM 0 HA LEU A 27 12.704 23.980 -32.253 1.00 75.50 H new ATOM 0 HB2 LEU A 27 12.435 21.561 -30.475 1.00 44.53 H new ATOM 0 HB3 LEU A 27 13.959 21.875 -31.281 1.00 44.53 H new ATOM 0 HG LEU A 27 13.981 22.727 -29.004 1.00 11.33 H new ATOM 0 HD11 LEU A 27 14.674 25.045 -29.468 1.00 52.33 H new ATOM 0 HD12 LEU A 27 15.298 23.911 -30.689 1.00 52.33 H new ATOM 0 HD13 LEU A 27 13.904 24.950 -31.069 1.00 52.33 H new ATOM 0 HD21 LEU A 27 12.528 24.604 -28.335 1.00 30.10 H new ATOM 0 HD22 LEU A 27 11.673 24.490 -29.892 1.00 30.10 H new ATOM 0 HD23 LEU A 27 11.586 23.146 -28.728 1.00 30.10 H new ATOM 473 N GLN A 28 11.486 22.100 -34.176 1.00 12.42 N ATOM 474 CA GLN A 28 11.553 21.335 -35.415 1.00 43.43 C ATOM 475 C GLN A 28 11.493 22.258 -36.628 1.00 71.13 C ATOM 476 O GLN A 28 11.190 21.822 -37.739 1.00 73.21 O ATOM 477 CB GLN A 28 10.411 20.319 -35.475 1.00 44.31 C ATOM 478 CG GLN A 28 10.839 18.902 -35.129 1.00 41.21 C ATOM 479 CD GLN A 28 11.490 18.188 -36.297 1.00 24.32 C ATOM 480 OE1 GLN A 28 12.664 17.820 -36.238 1.00 60.11 O ATOM 481 NE2 GLN A 28 10.730 17.987 -37.367 1.00 20.23 N ATOM 0 H GLN A 28 10.602 22.586 -34.028 1.00 12.42 H new ATOM 0 HA GLN A 28 12.504 20.803 -35.433 1.00 43.43 H new ATOM 0 HB2 GLN A 28 9.623 20.629 -34.789 1.00 44.31 H new ATOM 0 HB3 GLN A 28 9.982 20.326 -36.477 1.00 44.31 H new ATOM 0 HG2 GLN A 28 11.536 18.931 -34.292 1.00 41.21 H new ATOM 0 HG3 GLN A 28 9.969 18.334 -34.800 1.00 41.21 H new ATOM 0 HE21 GLN A 28 9.762 18.309 -37.373 1.00 20.23 H new ATOM 0 HE22 GLN A 28 11.114 17.511 -38.183 1.00 20.23 H new