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= -4.51! C(o=-4.5!,f=-5.6!) USER MOD Set 1.2: A 25 THR OG1 : rot 180:sc= 0 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 94:sc= 0.742 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= -0.0384 K(o=-0.038,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 211 N TYR A 12 3.339 10.172 -15.653 1.00 14.13 N ATOM 212 CA TYR A 12 3.342 9.495 -16.944 1.00 33.32 C ATOM 213 C TYR A 12 2.363 10.157 -17.909 1.00 35.44 C ATOM 214 O TYR A 12 2.519 10.069 -19.126 1.00 52.25 O ATOM 215 CB TYR A 12 2.984 8.018 -16.769 1.00 74.15 C ATOM 216 CG TYR A 12 4.021 7.073 -17.332 1.00 71.24 C ATOM 217 CD1 TYR A 12 4.234 6.979 -18.702 1.00 41.51 C ATOM 218 CD2 TYR A 12 4.789 6.274 -16.494 1.00 73.41 C ATOM 219 CE1 TYR A 12 5.180 6.117 -19.221 1.00 22.34 C ATOM 220 CE2 TYR A 12 5.738 5.409 -17.004 1.00 1.13 C ATOM 221 CZ TYR A 12 5.930 5.334 -18.368 1.00 32.15 C ATOM 222 OH TYR A 12 6.874 4.474 -18.880 1.00 42.31 O ATOM 0 HA TYR A 12 4.345 9.572 -17.364 1.00 33.32 H new ATOM 0 HB2 TYR A 12 2.852 7.808 -15.708 1.00 74.15 H new ATOM 0 HB3 TYR A 12 2.027 7.825 -17.254 1.00 74.15 H new ATOM 0 HD1 TYR A 12 3.649 7.591 -19.373 1.00 41.51 H new ATOM 0 HD2 TYR A 12 4.642 6.330 -15.426 1.00 73.41 H new ATOM 0 HE1 TYR A 12 5.332 6.056 -20.289 1.00 22.34 H new ATOM 0 HE2 TYR A 12 6.326 4.795 -16.338 1.00 1.13 H new ATOM 0 HH TYR A 12 7.315 3.997 -18.146 1.00 42.31 H new ATOM 232 N SER A 13 1.353 10.819 -17.354 1.00 55.32 N ATOM 233 CA SER A 13 0.345 11.494 -18.164 1.00 51.20 C ATOM 234 C SER A 13 0.346 12.996 -17.893 1.00 24.41 C ATOM 235 O SER A 13 -0.666 13.671 -18.075 1.00 1.23 O ATOM 236 CB SER A 13 -1.042 10.914 -17.878 1.00 43.33 C ATOM 237 OG SER A 13 -1.051 9.508 -18.049 1.00 73.44 O ATOM 0 H SER A 13 1.211 10.903 -16.347 1.00 55.32 H new ATOM 0 HA SER A 13 0.590 11.332 -19.214 1.00 51.20 H new ATOM 0 HB2 SER A 13 -1.340 11.162 -16.859 1.00 43.33 H new ATOM 0 HB3 SER A 13 -1.775 11.369 -18.544 1.00 43.33 H new ATOM 0 HG SER A 13 -1.948 9.161 -17.859 1.00 73.44 H new ATOM 243 N ALA A 14 1.491 13.510 -17.457 1.00 3.53 N ATOM 244 CA ALA A 14 1.627 14.932 -17.162 1.00 73.40 C ATOM 245 C ALA A 14 2.771 15.551 -17.958 1.00 34.32 C ATOM 246 O ALA A 14 2.670 16.684 -18.429 1.00 63.44 O ATOM 247 CB ALA A 14 1.843 15.143 -15.671 1.00 3.11 C ATOM 0 H ALA A 14 2.338 12.964 -17.300 1.00 3.53 H new ATOM 0 HA ALA A 14 0.703 15.429 -17.458 1.00 73.40 H new ATOM 0 HB1 ALA A 14 1.943 16.209 -15.465 1.00 3.11 H new ATOM 0 HB2 ALA A 14 0.991 14.745 -15.120 1.00 3.11 H new ATOM 0 HB3 ALA A 14 2.750 14.626 -15.358 1.00 3.11 H new ATOM 253 N PHE A 15 3.858 14.801 -18.103 1.00 60.21 N ATOM 254 CA PHE A 15 5.022 15.277 -18.841 1.00 3.13 C ATOM 255 C PHE A 15 4.856 15.030 -20.337 1.00 65.13 C ATOM 256 O PHE A 15 5.328 15.813 -21.162 1.00 73.35 O ATOM 257 CB PHE A 15 6.290 14.586 -18.336 1.00 24.34 C ATOM 258 CG PHE A 15 7.506 14.881 -19.167 1.00 71.23 C ATOM 259 CD1 PHE A 15 8.215 16.058 -18.988 1.00 71.32 C ATOM 260 CD2 PHE A 15 7.940 13.981 -20.128 1.00 14.24 C ATOM 261 CE1 PHE A 15 9.333 16.332 -19.753 1.00 21.03 C ATOM 262 CE2 PHE A 15 9.058 14.250 -20.895 1.00 35.12 C ATOM 263 CZ PHE A 15 9.756 15.426 -20.706 1.00 53.43 C ATOM 0 H PHE A 15 3.957 13.861 -17.719 1.00 60.21 H new ATOM 0 HA PHE A 15 5.111 16.351 -18.676 1.00 3.13 H new ATOM 0 HB2 PHE A 15 6.478 14.896 -17.308 1.00 24.34 H new ATOM 0 HB3 PHE A 15 6.125 13.509 -18.318 1.00 24.34 H new ATOM 0 HD1 PHE A 15 7.890 16.769 -18.243 1.00 71.32 H new ATOM 0 HD2 PHE A 15 7.398 13.059 -20.279 1.00 14.24 H new ATOM 0 HE1 PHE A 15 9.876 17.254 -19.606 1.00 21.03 H new ATOM 0 HE2 PHE A 15 9.385 13.541 -21.641 1.00 35.12 H new ATOM 0 HZ PHE A 15 10.631 15.637 -21.302 1.00 53.43 H new ATOM 273 N ARG A 16 4.184 13.936 -20.679 1.00 60.23 N ATOM 274 CA ARG A 16 3.957 13.584 -22.076 1.00 22.33 C ATOM 275 C ARG A 16 3.123 14.652 -22.777 1.00 61.31 C ATOM 276 O ARG A 16 3.429 15.056 -23.898 1.00 70.11 O ATOM 277 CB ARG A 16 3.256 12.228 -22.174 1.00 62.55 C ATOM 278 CG ARG A 16 2.995 11.780 -23.603 1.00 73.32 C ATOM 279 CD ARG A 16 4.270 11.301 -24.279 1.00 41.43 C ATOM 280 NE ARG A 16 4.326 11.696 -25.684 1.00 74.35 N ATOM 281 CZ ARG A 16 5.282 11.306 -26.520 1.00 31.31 C ATOM 282 NH1 ARG A 16 6.257 10.515 -26.094 1.00 31.31 N ATOM 283 NH2 ARG A 16 5.264 11.707 -27.785 1.00 33.43 N ATOM 0 H ARG A 16 3.787 13.278 -20.008 1.00 60.23 H new ATOM 0 HA ARG A 16 4.926 13.521 -22.571 1.00 22.33 H new ATOM 0 HB2 ARG A 16 3.865 11.476 -21.672 1.00 62.55 H new ATOM 0 HB3 ARG A 16 2.308 12.279 -21.639 1.00 62.55 H new ATOM 0 HG2 ARG A 16 2.258 10.977 -23.605 1.00 73.32 H new ATOM 0 HG3 ARG A 16 2.568 12.606 -24.172 1.00 73.32 H new ATOM 0 HD2 ARG A 16 5.134 11.708 -23.753 1.00 41.43 H new ATOM 0 HD3 ARG A 16 4.334 10.215 -24.205 1.00 41.43 H new ATOM 0 HE ARG A 16 3.591 12.305 -26.043 1.00 74.35 H new ATOM 0 HH11 ARG A 16 6.274 10.205 -25.123 1.00 31.31 H new ATOM 0 HH12 ARG A 16 6.990 10.217 -26.738 1.00 31.31 H new ATOM 0 HH21 ARG A 16 4.515 12.315 -28.117 1.00 33.43 H new ATOM 0 HH22 ARG A 16 5.999 11.407 -28.426 1.00 33.43 H new ATOM 297 N GLY A 17 2.067 15.104 -22.108 1.00 53.44 N ATOM 298 CA GLY A 17 1.205 16.120 -22.683 1.00 55.41 C ATOM 299 C GLY A 17 1.970 17.358 -23.107 1.00 11.32 C ATOM 300 O GLY A 17 1.603 18.023 -24.076 1.00 61.52 O ATOM 0 H GLY A 17 1.793 14.785 -21.179 1.00 53.44 H new ATOM 0 HA2 GLY A 17 0.685 15.705 -23.546 1.00 55.41 H new ATOM 0 HA3 GLY A 17 0.443 16.399 -21.956 1.00 55.41 H new ATOM 304 N VAL A 18 3.036 17.671 -22.378 1.00 5.23 N ATOM 305 CA VAL A 18 3.855 18.838 -22.683 1.00 5.22 C ATOM 306 C VAL A 18 4.789 18.563 -23.856 1.00 24.31 C ATOM 307 O VAL A 18 4.942 19.396 -24.748 1.00 45.13 O ATOM 308 CB VAL A 18 4.693 19.270 -21.464 1.00 41.25 C ATOM 309 CG1 VAL A 18 5.397 20.590 -21.741 1.00 61.20 C ATOM 310 CG2 VAL A 18 3.817 19.373 -20.225 1.00 55.45 C ATOM 0 H VAL A 18 3.353 17.133 -21.572 1.00 5.23 H new ATOM 0 HA VAL A 18 3.171 19.644 -22.948 1.00 5.22 H new ATOM 0 HB VAL A 18 5.454 18.511 -21.281 1.00 41.25 H new ATOM 0 HG11 VAL A 18 5.984 20.879 -20.869 1.00 61.20 H new ATOM 0 HG12 VAL A 18 6.057 20.477 -22.601 1.00 61.20 H new ATOM 0 HG13 VAL A 18 4.655 21.361 -21.951 1.00 61.20 H new ATOM 0 HG21 VAL A 18 4.425 19.679 -19.374 1.00 55.45 H new ATOM 0 HG22 VAL A 18 3.032 20.111 -20.394 1.00 55.45 H new ATOM 0 HG23 VAL A 18 3.365 18.403 -20.018 1.00 55.45 H new ATOM 320 N GLN A 19 5.411 17.388 -23.847 1.00 72.22 N ATOM 321 CA GLN A 19 6.330 17.003 -24.911 1.00 63.32 C ATOM 322 C GLN A 19 5.579 16.363 -26.075 1.00 5.34 C ATOM 323 O GLN A 19 5.902 15.253 -26.500 1.00 51.33 O ATOM 324 CB GLN A 19 7.386 16.034 -24.376 1.00 31.31 C ATOM 325 CG GLN A 19 8.634 15.955 -25.241 1.00 34.42 C ATOM 326 CD GLN A 19 9.163 14.540 -25.374 1.00 54.21 C ATOM 327 OE1 GLN A 19 8.728 13.781 -26.241 1.00 15.51 O ATOM 328 NE2 GLN A 19 10.107 14.178 -24.514 1.00 31.51 N ATOM 0 H GLN A 19 5.295 16.687 -23.115 1.00 72.22 H new ATOM 0 HA GLN A 19 6.824 17.905 -25.273 1.00 63.32 H new ATOM 0 HB2 GLN A 19 7.671 16.340 -23.369 1.00 31.31 H new ATOM 0 HB3 GLN A 19 6.947 15.040 -24.295 1.00 31.31 H new ATOM 0 HG2 GLN A 19 8.410 16.350 -26.232 1.00 34.42 H new ATOM 0 HG3 GLN A 19 9.409 16.590 -24.812 1.00 34.42 H new ATOM 0 HE21 GLN A 19 10.438 14.840 -23.812 1.00 31.51 H new ATOM 0 HE22 GLN A 19 10.502 13.238 -24.555 1.00 31.51 H new ATOM 337 N LEU A 20 4.577 17.070 -26.585 1.00 31.23 N ATOM 338 CA LEU A 20 3.779 16.571 -27.700 1.00 1.24 C ATOM 339 C LEU A 20 2.710 17.583 -28.100 1.00 2.12 C ATOM 340 O LEU A 20 2.380 17.721 -29.278 1.00 74.12 O ATOM 341 CB LEU A 20 3.124 15.240 -27.328 1.00 73.12 C ATOM 342 CG LEU A 20 2.005 14.761 -28.255 1.00 24.35 C ATOM 343 CD1 LEU A 20 2.307 13.365 -28.778 1.00 31.03 C ATOM 344 CD2 LEU A 20 0.667 14.783 -27.531 1.00 10.51 C ATOM 0 H LEU A 20 4.298 17.990 -26.245 1.00 31.23 H new ATOM 0 HA LEU A 20 4.443 16.417 -28.550 1.00 1.24 H new ATOM 0 HB2 LEU A 20 3.898 14.473 -27.298 1.00 73.12 H new ATOM 0 HB3 LEU A 20 2.721 15.326 -26.319 1.00 73.12 H new ATOM 0 HG LEU A 20 1.947 15.441 -29.105 1.00 24.35 H new ATOM 0 HD11 LEU A 20 1.501 13.040 -29.436 1.00 31.03 H new ATOM 0 HD12 LEU A 20 3.245 13.380 -29.334 1.00 31.03 H new ATOM 0 HD13 LEU A 20 2.393 12.673 -27.940 1.00 31.03 H new ATOM 0 HD21 LEU A 20 -0.117 14.439 -28.205 1.00 10.51 H new ATOM 0 HD22 LEU A 20 0.712 14.126 -26.662 1.00 10.51 H new ATOM 0 HD23 LEU A 20 0.446 15.800 -27.206 1.00 10.51 H new ATOM 356 N THR A 21 2.174 18.292 -27.111 1.00 75.32 N ATOM 357 CA THR A 21 1.143 19.292 -27.360 1.00 21.13 C ATOM 358 C THR A 21 1.755 20.673 -27.564 1.00 2.05 C ATOM 359 O THR A 21 1.141 21.552 -28.169 1.00 60.32 O ATOM 360 CB THR A 21 0.132 19.357 -26.199 1.00 40.24 C ATOM 361 OG1 THR A 21 -0.401 18.054 -25.940 1.00 22.40 O ATOM 362 CG2 THR A 21 -1.001 20.319 -26.523 1.00 35.23 C ATOM 0 H THR A 21 2.437 18.192 -26.131 1.00 75.32 H new ATOM 0 HA THR A 21 0.622 18.990 -28.269 1.00 21.13 H new ATOM 0 HB THR A 21 0.653 19.718 -25.312 1.00 40.24 H new ATOM 0 HG1 THR A 21 0.123 17.621 -25.234 1.00 22.40 H new ATOM 0 HG21 THR A 21 -1.703 20.349 -25.689 1.00 35.23 H new ATOM 0 HG22 THR A 21 -0.595 21.316 -26.691 1.00 35.23 H new ATOM 0 HG23 THR A 21 -1.519 19.982 -27.421 1.00 35.23 H new ATOM 370 N TYR A 22 2.968 20.858 -27.055 1.00 43.12 N ATOM 371 CA TYR A 22 3.663 22.134 -27.180 1.00 60.13 C ATOM 372 C TYR A 22 5.021 21.951 -27.851 1.00 3.25 C ATOM 373 O TYR A 22 5.859 22.852 -27.834 1.00 42.12 O ATOM 374 CB TYR A 22 3.843 22.777 -25.804 1.00 41.54 C ATOM 375 CG TYR A 22 3.508 24.252 -25.777 1.00 30.41 C ATOM 376 CD1 TYR A 22 2.188 24.685 -25.813 1.00 21.42 C ATOM 377 CD2 TYR A 22 4.511 25.211 -25.716 1.00 54.31 C ATOM 378 CE1 TYR A 22 1.877 26.030 -25.789 1.00 11.44 C ATOM 379 CE2 TYR A 22 4.209 26.559 -25.690 1.00 13.11 C ATOM 380 CZ TYR A 22 2.891 26.964 -25.727 1.00 34.44 C ATOM 381 OH TYR A 22 2.586 28.305 -25.702 1.00 52.32 O ATOM 0 H TYR A 22 3.490 20.141 -26.552 1.00 43.12 H new ATOM 0 HA TYR A 22 3.056 22.790 -27.803 1.00 60.13 H new ATOM 0 HB2 TYR A 22 3.212 22.256 -25.083 1.00 41.54 H new ATOM 0 HB3 TYR A 22 4.875 22.641 -25.481 1.00 41.54 H new ATOM 0 HD1 TYR A 22 1.392 23.957 -25.861 1.00 21.42 H new ATOM 0 HD2 TYR A 22 5.544 24.898 -25.688 1.00 54.31 H new ATOM 0 HE1 TYR A 22 0.846 26.349 -25.819 1.00 11.44 H new ATOM 0 HE2 TYR A 22 5.001 27.292 -25.641 1.00 13.11 H new ATOM 0 HH TYR A 22 3.414 28.828 -25.657 1.00 52.32 H new ATOM 391 N GLU A 23 5.230 20.778 -28.440 1.00 22.13 N ATOM 392 CA GLU A 23 6.487 20.476 -29.116 1.00 15.24 C ATOM 393 C GLU A 23 6.271 20.317 -30.618 1.00 24.41 C ATOM 394 O GLU A 23 7.181 20.548 -31.415 1.00 2.21 O ATOM 395 CB GLU A 23 7.108 19.202 -28.540 1.00 72.11 C ATOM 396 CG GLU A 23 7.865 19.427 -27.242 1.00 65.43 C ATOM 397 CD GLU A 23 9.216 20.081 -27.461 1.00 32.11 C ATOM 398 OE1 GLU A 23 10.084 19.451 -28.100 1.00 4.32 O ATOM 399 OE2 GLU A 23 9.403 21.224 -26.993 1.00 24.42 O ATOM 0 H GLU A 23 4.546 20.022 -28.463 1.00 22.13 H new ATOM 0 HA GLU A 23 7.169 21.310 -28.951 1.00 15.24 H new ATOM 0 HB2 GLU A 23 6.320 18.469 -28.369 1.00 72.11 H new ATOM 0 HB3 GLU A 23 7.787 18.773 -29.277 1.00 72.11 H new ATOM 0 HG2 GLU A 23 7.266 20.052 -26.580 1.00 65.43 H new ATOM 0 HG3 GLU A 23 8.006 18.471 -26.737 1.00 65.43 H new ATOM 406 N HIS A 24 5.061 19.919 -30.998 1.00 22.45 N ATOM 407 CA HIS A 24 4.725 19.728 -32.404 1.00 64.40 C ATOM 408 C HIS A 24 5.084 20.965 -33.221 1.00 40.21 C ATOM 409 O HIS A 24 5.559 20.860 -34.353 1.00 32.35 O ATOM 410 CB HIS A 24 3.237 19.415 -32.557 1.00 15.11 C ATOM 411 CG HIS A 24 2.341 20.510 -32.064 1.00 21.21 C ATOM 412 ND1 HIS A 24 1.434 21.161 -32.872 1.00 52.43 N ATOM 413 CD2 HIS A 24 2.216 21.066 -30.836 1.00 72.31 C ATOM 414 CE1 HIS A 24 0.790 22.072 -32.164 1.00 24.14 C ATOM 415 NE2 HIS A 24 1.246 22.034 -30.924 1.00 61.14 N ATOM 0 H HIS A 24 4.297 19.723 -30.352 1.00 22.45 H new ATOM 0 HA HIS A 24 5.306 18.885 -32.779 1.00 64.40 H new ATOM 0 HB2 HIS A 24 3.020 19.225 -33.608 1.00 15.11 H new ATOM 0 HB3 HIS A 24 3.009 18.498 -32.014 1.00 15.11 H new ATOM 0 HD2 HIS A 24 2.775 20.798 -29.952 1.00 72.31 H new ATOM 0 HE1 HIS A 24 0.022 22.735 -32.535 1.00 24.14 H new ATOM 0 HE2 HIS A 24 0.929 22.627 -30.157 1.00 61.14 H new ATOM 423 N THR A 25 4.853 22.139 -32.641 1.00 61.00 N ATOM 424 CA THR A 25 5.150 23.396 -33.315 1.00 53.45 C ATOM 425 C THR A 25 6.266 24.152 -32.604 1.00 0.12 C ATOM 426 O THR A 25 6.159 25.354 -32.364 1.00 3.40 O ATOM 427 CB THR A 25 3.904 24.299 -33.395 1.00 31.30 C ATOM 428 OG1 THR A 25 3.375 24.520 -32.083 1.00 11.21 O ATOM 429 CG2 THR A 25 2.836 23.671 -34.278 1.00 64.24 C ATOM 0 H THR A 25 4.461 22.245 -31.705 1.00 61.00 H new ATOM 0 HA THR A 25 5.473 23.143 -34.325 1.00 53.45 H new ATOM 0 HB THR A 25 4.201 25.252 -33.833 1.00 31.30 H new ATOM 0 HG1 THR A 25 2.584 25.096 -32.142 1.00 11.21 H new ATOM 0 HG21 THR A 25 1.966 24.327 -34.319 1.00 64.24 H new ATOM 0 HG22 THR A 25 3.232 23.530 -35.284 1.00 64.24 H new ATOM 0 HG23 THR A 25 2.544 22.706 -33.865 1.00 64.24 H new ATOM 437 N MET A 26 7.337 23.440 -32.269 1.00 72.40 N ATOM 438 CA MET A 26 8.474 24.045 -31.586 1.00 21.00 C ATOM 439 C MET A 26 9.740 23.928 -32.429 1.00 52.44 C ATOM 440 O MET A 26 10.259 24.927 -32.930 1.00 55.21 O ATOM 441 CB MET A 26 8.691 23.381 -30.225 1.00 3.01 C ATOM 442 CG MET A 26 8.126 24.180 -29.062 1.00 3.22 C ATOM 443 SD MET A 26 9.141 25.611 -28.644 1.00 23.43 S ATOM 444 CE MET A 26 8.569 25.958 -26.983 1.00 13.24 C ATOM 0 H MET A 26 7.441 22.443 -32.460 1.00 72.40 H new ATOM 0 HA MET A 26 8.255 25.102 -31.436 1.00 21.00 H new ATOM 0 HB2 MET A 26 8.230 22.393 -30.234 1.00 3.01 H new ATOM 0 HB3 MET A 26 9.759 23.233 -30.068 1.00 3.01 H new ATOM 0 HG2 MET A 26 7.119 24.514 -29.311 1.00 3.22 H new ATOM 0 HG3 MET A 26 8.040 23.533 -28.189 1.00 3.22 H new ATOM 0 HE1 MET A 26 9.105 26.820 -26.586 1.00 13.24 H new ATOM 0 HE2 MET A 26 7.501 26.173 -27.004 1.00 13.24 H new ATOM 0 HE3 MET A 26 8.753 25.092 -26.347 1.00 13.24 H new ATOM 454 N LEU A 27 10.232 22.704 -32.583 1.00 4.33 N ATOM 455 CA LEU A 27 11.438 22.457 -33.366 1.00 2.32 C ATOM 456 C LEU A 27 11.086 21.992 -34.775 1.00 64.21 C ATOM 457 O LEU A 27 11.969 21.764 -35.602 1.00 2.52 O ATOM 458 CB LEU A 27 12.314 21.411 -32.674 1.00 74.34 C ATOM 459 CG LEU A 27 13.646 21.913 -32.116 1.00 73.22 C ATOM 460 CD1 LEU A 27 13.985 21.196 -30.819 1.00 22.51 C ATOM 461 CD2 LEU A 27 14.757 21.725 -33.138 1.00 62.44 C ATOM 0 H LEU A 27 9.815 21.867 -32.176 1.00 4.33 H new ATOM 0 HA LEU A 27 11.992 23.393 -33.440 1.00 2.32 H new ATOM 0 HB2 LEU A 27 11.743 20.972 -31.856 1.00 74.34 H new ATOM 0 HB3 LEU A 27 12.519 20.611 -33.385 1.00 74.34 H new ATOM 0 HG LEU A 27 13.551 22.978 -31.904 1.00 73.22 H new ATOM 0 HD11 LEU A 27 14.936 21.566 -30.437 1.00 22.51 H new ATOM 0 HD12 LEU A 27 13.201 21.382 -30.085 1.00 22.51 H new ATOM 0 HD13 LEU A 27 14.061 20.125 -31.005 1.00 22.51 H new ATOM 0 HD21 LEU A 27 15.698 22.088 -32.724 1.00 62.44 H new ATOM 0 HD22 LEU A 27 14.852 20.667 -33.382 1.00 62.44 H new ATOM 0 HD23 LEU A 27 14.519 22.286 -34.042 1.00 62.44 H new ATOM 473 N GLN A 28 9.791 21.854 -35.041 1.00 45.54 N ATOM 474 CA GLN A 28 9.324 21.418 -36.352 1.00 33.34 C ATOM 475 C GLN A 28 8.990 22.614 -37.237 1.00 60.31 C ATOM 476 O GLN A 28 8.257 22.488 -38.218 1.00 52.41 O ATOM 477 CB GLN A 28 8.095 20.519 -36.204 1.00 72.31 C ATOM 478 CG GLN A 28 8.395 19.041 -36.398 1.00 40.24 C ATOM 479 CD GLN A 28 8.542 18.663 -37.859 1.00 64.10 C ATOM 480 OE1 GLN A 28 9.313 19.278 -38.597 1.00 30.32 O ATOM 481 NE2 GLN A 28 7.803 17.646 -38.285 1.00 34.31 N ATOM 0 H GLN A 28 9.047 22.037 -34.367 1.00 45.54 H new ATOM 0 HA GLN A 28 10.126 20.852 -36.826 1.00 33.34 H new ATOM 0 HB2 GLN A 28 7.664 20.667 -35.214 1.00 72.31 H new ATOM 0 HB3 GLN A 28 7.341 20.826 -36.929 1.00 72.31 H new ATOM 0 HG2 GLN A 28 9.312 18.787 -35.867 1.00 40.24 H new ATOM 0 HG3 GLN A 28 7.595 18.450 -35.952 1.00 40.24 H new ATOM 0 HE21 GLN A 28 7.177 17.165 -37.639 1.00 34.31 H new ATOM 0 HE22 GLN A 28 7.861 17.346 -39.258 1.00 34.31 H new