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= -4.13! C(o=-3.9!,f=-5.8!) USER MOD Set 1.2: A 25 THR OG1 : rot 64:sc= 0.236 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 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 170:sc= -0.218 (180deg=-0.261) USER MOD Single : A 28 GLN : amide:sc= -0.143 X(o=-0.14,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 211 N TYR A 12 1.212 10.594 -16.670 1.00 42.31 N ATOM 212 CA TYR A 12 0.992 10.031 -17.997 1.00 21.22 C ATOM 213 C TYR A 12 -0.002 10.875 -18.789 1.00 63.21 C ATOM 214 O TYR A 12 0.022 10.890 -20.020 1.00 2.13 O ATOM 215 CB TYR A 12 0.482 8.593 -17.885 1.00 50.10 C ATOM 216 CG TYR A 12 0.891 7.714 -19.045 1.00 21.42 C ATOM 217 CD1 TYR A 12 2.086 7.005 -19.017 1.00 20.23 C ATOM 218 CD2 TYR A 12 0.084 7.592 -20.169 1.00 32.11 C ATOM 219 CE1 TYR A 12 2.464 6.200 -20.074 1.00 45.53 C ATOM 220 CE2 TYR A 12 0.453 6.789 -21.230 1.00 65.14 C ATOM 221 CZ TYR A 12 1.645 6.095 -21.178 1.00 54.45 C ATOM 222 OH TYR A 12 2.017 5.295 -22.234 1.00 41.54 O ATOM 0 HA TYR A 12 1.944 10.032 -18.527 1.00 21.22 H new ATOM 0 HB2 TYR A 12 0.855 8.155 -16.959 1.00 50.10 H new ATOM 0 HB3 TYR A 12 -0.606 8.606 -17.816 1.00 50.10 H new ATOM 0 HD1 TYR A 12 2.730 7.085 -18.154 1.00 20.23 H new ATOM 0 HD2 TYR A 12 -0.849 8.135 -20.214 1.00 32.11 H new ATOM 0 HE1 TYR A 12 3.396 5.656 -20.036 1.00 45.53 H new ATOM 0 HE2 TYR A 12 -0.187 6.704 -22.096 1.00 65.14 H new ATOM 0 HH TYR A 12 1.328 5.331 -22.930 1.00 41.54 H new ATOM 232 N SER A 13 -0.875 11.577 -18.073 1.00 64.34 N ATOM 233 CA SER A 13 -1.880 12.421 -18.708 1.00 43.40 C ATOM 234 C SER A 13 -1.764 13.863 -18.221 1.00 32.43 C ATOM 235 O SER A 13 -2.741 14.611 -18.224 1.00 74.42 O ATOM 236 CB SER A 13 -3.283 11.885 -18.420 1.00 71.42 C ATOM 237 OG SER A 13 -3.536 11.841 -17.027 1.00 34.34 O ATOM 0 H SER A 13 -0.906 11.578 -17.053 1.00 64.34 H new ATOM 0 HA SER A 13 -1.706 12.404 -19.784 1.00 43.40 H new ATOM 0 HB2 SER A 13 -4.025 12.518 -18.908 1.00 71.42 H new ATOM 0 HB3 SER A 13 -3.388 10.886 -18.844 1.00 71.42 H new ATOM 0 HG SER A 13 -4.440 11.496 -16.869 1.00 34.34 H new ATOM 243 N ALA A 14 -0.562 14.244 -17.802 1.00 11.41 N ATOM 244 CA ALA A 14 -0.317 15.596 -17.313 1.00 70.43 C ATOM 245 C ALA A 14 0.937 16.189 -17.946 1.00 41.11 C ATOM 246 O ALA A 14 0.968 17.368 -18.299 1.00 51.23 O ATOM 247 CB ALA A 14 -0.195 15.594 -15.797 1.00 13.53 C ATOM 0 H ALA A 14 0.257 13.636 -17.791 1.00 11.41 H new ATOM 0 HA ALA A 14 -1.165 16.219 -17.597 1.00 70.43 H new ATOM 0 HB1 ALA A 14 -0.012 16.609 -15.445 1.00 13.53 H new ATOM 0 HB2 ALA A 14 -1.120 15.219 -15.358 1.00 13.53 H new ATOM 0 HB3 ALA A 14 0.634 14.952 -15.500 1.00 13.53 H new ATOM 253 N PHE A 15 1.970 15.365 -18.086 1.00 3.21 N ATOM 254 CA PHE A 15 3.228 15.809 -18.675 1.00 2.52 C ATOM 255 C PHE A 15 3.152 15.789 -20.199 1.00 4.43 C ATOM 256 O PHE A 15 3.859 16.536 -20.876 1.00 11.31 O ATOM 257 CB PHE A 15 4.380 14.922 -18.198 1.00 43.45 C ATOM 258 CG PHE A 15 5.719 15.602 -18.245 1.00 11.14 C ATOM 259 CD1 PHE A 15 6.106 16.468 -17.234 1.00 63.54 C ATOM 260 CD2 PHE A 15 6.589 15.376 -19.299 1.00 25.15 C ATOM 261 CE1 PHE A 15 7.338 17.094 -17.274 1.00 14.45 C ATOM 262 CE2 PHE A 15 7.822 16.000 -19.343 1.00 20.52 C ATOM 263 CZ PHE A 15 8.196 16.861 -18.330 1.00 21.32 C ATOM 0 H PHE A 15 1.961 14.386 -17.800 1.00 3.21 H new ATOM 0 HA PHE A 15 3.410 16.834 -18.352 1.00 2.52 H new ATOM 0 HB2 PHE A 15 4.181 14.600 -17.176 1.00 43.45 H new ATOM 0 HB3 PHE A 15 4.416 14.024 -18.814 1.00 43.45 H new ATOM 0 HD1 PHE A 15 5.438 16.656 -16.406 1.00 63.54 H new ATOM 0 HD2 PHE A 15 6.301 14.705 -20.095 1.00 25.15 H new ATOM 0 HE1 PHE A 15 7.629 17.765 -16.479 1.00 14.45 H new ATOM 0 HE2 PHE A 15 8.492 15.814 -20.169 1.00 20.52 H new ATOM 0 HZ PHE A 15 9.158 17.351 -18.364 1.00 21.32 H new ATOM 273 N ARG A 16 2.291 14.929 -20.731 1.00 32.30 N ATOM 274 CA ARG A 16 2.123 14.809 -22.174 1.00 44.23 C ATOM 275 C ARG A 16 1.172 15.879 -22.702 1.00 35.14 C ATOM 276 O ARG A 16 1.250 16.276 -23.863 1.00 43.51 O ATOM 277 CB ARG A 16 1.596 13.419 -22.535 1.00 14.35 C ATOM 278 CG ARG A 16 0.126 13.221 -22.202 1.00 72.10 C ATOM 279 CD ARG A 16 -0.763 13.542 -23.393 1.00 71.55 C ATOM 280 NE ARG A 16 -1.903 14.373 -23.018 1.00 35.14 N ATOM 281 CZ ARG A 16 -2.919 14.639 -23.832 1.00 3.33 C ATOM 282 NH1 ARG A 16 -2.936 14.142 -25.061 1.00 24.14 N ATOM 283 NH2 ARG A 16 -3.920 15.404 -23.417 1.00 13.53 N ATOM 0 H ARG A 16 1.698 14.304 -20.184 1.00 32.30 H new ATOM 0 HA ARG A 16 3.098 14.952 -22.640 1.00 44.23 H new ATOM 0 HB2 ARG A 16 1.745 13.249 -23.601 1.00 14.35 H new ATOM 0 HB3 ARG A 16 2.184 12.668 -22.007 1.00 14.35 H new ATOM 0 HG2 ARG A 16 -0.042 12.191 -21.889 1.00 72.10 H new ATOM 0 HG3 ARG A 16 -0.147 13.858 -21.361 1.00 72.10 H new ATOM 0 HD2 ARG A 16 -0.176 14.055 -24.155 1.00 71.55 H new ATOM 0 HD3 ARG A 16 -1.122 12.614 -23.838 1.00 71.55 H new ATOM 0 HE ARG A 16 -1.921 14.772 -22.079 1.00 35.14 H new ATOM 0 HH11 ARG A 16 -2.168 13.554 -25.384 1.00 24.14 H new ATOM 0 HH12 ARG A 16 -3.717 14.348 -25.684 1.00 24.14 H new ATOM 0 HH21 ARG A 16 -3.910 15.789 -22.472 1.00 13.53 H new ATOM 0 HH22 ARG A 16 -4.699 15.608 -24.043 1.00 13.53 H new ATOM 297 N GLY A 17 0.271 16.341 -21.839 1.00 24.54 N ATOM 298 CA GLY A 17 -0.683 17.359 -22.236 1.00 30.01 C ATOM 299 C GLY A 17 -0.019 18.685 -22.551 1.00 21.35 C ATOM 300 O GLY A 17 -0.598 19.532 -23.230 1.00 74.01 O ATOM 0 H GLY A 17 0.186 16.028 -20.872 1.00 24.54 H new ATOM 0 HA2 GLY A 17 -1.234 17.015 -23.112 1.00 30.01 H new ATOM 0 HA3 GLY A 17 -1.411 17.501 -21.437 1.00 30.01 H new ATOM 304 N VAL A 18 1.201 18.867 -22.054 1.00 34.42 N ATOM 305 CA VAL A 18 1.944 20.099 -22.285 1.00 43.22 C ATOM 306 C VAL A 18 3.025 19.899 -23.341 1.00 62.25 C ATOM 307 O VAL A 18 3.160 20.701 -24.264 1.00 43.45 O ATOM 308 CB VAL A 18 2.598 20.612 -20.988 1.00 41.03 C ATOM 309 CG1 VAL A 18 3.200 21.992 -21.203 1.00 42.23 C ATOM 310 CG2 VAL A 18 1.585 20.634 -19.854 1.00 12.11 C ATOM 0 H VAL A 18 1.695 18.176 -21.489 1.00 34.42 H new ATOM 0 HA VAL A 18 1.227 20.839 -22.639 1.00 43.22 H new ATOM 0 HB VAL A 18 3.403 19.930 -20.713 1.00 41.03 H new ATOM 0 HG11 VAL A 18 3.657 22.338 -20.276 1.00 42.23 H new ATOM 0 HG12 VAL A 18 3.958 21.941 -21.984 1.00 42.23 H new ATOM 0 HG13 VAL A 18 2.417 22.688 -21.503 1.00 42.23 H new ATOM 0 HG21 VAL A 18 2.064 20.999 -18.945 1.00 12.11 H new ATOM 0 HG22 VAL A 18 0.758 21.293 -20.118 1.00 12.11 H new ATOM 0 HG23 VAL A 18 1.206 19.626 -19.685 1.00 12.11 H new ATOM 320 N GLN A 19 3.792 18.822 -23.199 1.00 11.51 N ATOM 321 CA GLN A 19 4.862 18.517 -24.142 1.00 35.15 C ATOM 322 C GLN A 19 4.300 17.921 -25.428 1.00 54.11 C ATOM 323 O GLN A 19 4.615 16.786 -25.789 1.00 43.40 O ATOM 324 CB GLN A 19 5.863 17.548 -23.512 1.00 25.32 C ATOM 325 CG GLN A 19 7.152 17.403 -24.306 1.00 75.00 C ATOM 326 CD GLN A 19 7.979 16.212 -23.864 1.00 41.20 C ATOM 327 OE1 GLN A 19 7.910 15.137 -24.461 1.00 12.50 O ATOM 328 NE2 GLN A 19 8.769 16.397 -22.813 1.00 13.34 N ATOM 0 H GLN A 19 3.692 18.147 -22.441 1.00 11.51 H new ATOM 0 HA GLN A 19 5.373 19.448 -24.388 1.00 35.15 H new ATOM 0 HB2 GLN A 19 6.103 17.890 -22.505 1.00 25.32 H new ATOM 0 HB3 GLN A 19 5.395 16.569 -23.413 1.00 25.32 H new ATOM 0 HG2 GLN A 19 6.913 17.301 -25.365 1.00 75.00 H new ATOM 0 HG3 GLN A 19 7.744 18.312 -24.199 1.00 75.00 H new ATOM 0 HE21 GLN A 19 8.795 17.305 -22.348 1.00 13.34 H new ATOM 0 HE22 GLN A 19 9.350 15.632 -22.471 1.00 13.34 H new ATOM 337 N LEU A 20 3.465 18.692 -26.116 1.00 42.42 N ATOM 338 CA LEU A 20 2.858 18.241 -27.364 1.00 23.25 C ATOM 339 C LEU A 20 1.980 19.332 -27.968 1.00 64.22 C ATOM 340 O LEU A 20 1.942 19.510 -29.186 1.00 44.22 O ATOM 341 CB LEU A 20 2.029 16.978 -27.122 1.00 40.34 C ATOM 342 CG LEU A 20 1.046 16.599 -28.231 1.00 22.14 C ATOM 343 CD1 LEU A 20 1.129 15.110 -28.531 1.00 45.55 C ATOM 344 CD2 LEU A 20 -0.373 16.988 -27.841 1.00 64.43 C ATOM 0 H LEU A 20 3.193 19.633 -25.831 1.00 42.42 H new ATOM 0 HA LEU A 20 3.658 18.014 -28.068 1.00 23.25 H new ATOM 0 HB2 LEU A 20 2.712 16.143 -26.968 1.00 40.34 H new ATOM 0 HB3 LEU A 20 1.469 17.107 -26.196 1.00 40.34 H new ATOM 0 HG LEU A 20 1.317 17.147 -29.134 1.00 22.14 H new ATOM 0 HD11 LEU A 20 0.423 14.858 -29.322 1.00 45.55 H new ATOM 0 HD12 LEU A 20 2.140 14.860 -28.853 1.00 45.55 H new ATOM 0 HD13 LEU A 20 0.884 14.544 -27.633 1.00 45.55 H new ATOM 0 HD21 LEU A 20 -1.059 16.711 -28.641 1.00 64.43 H new ATOM 0 HD22 LEU A 20 -0.654 16.468 -26.926 1.00 64.43 H new ATOM 0 HD23 LEU A 20 -0.423 18.064 -27.676 1.00 64.43 H new ATOM 356 N THR A 21 1.276 20.062 -27.109 1.00 3.03 N ATOM 357 CA THR A 21 0.400 21.136 -27.557 1.00 53.44 C ATOM 358 C THR A 21 1.204 22.351 -28.007 1.00 70.31 C ATOM 359 O THR A 21 0.755 23.128 -28.850 1.00 35.31 O ATOM 360 CB THR A 21 -0.578 21.565 -26.447 1.00 24.25 C ATOM 361 OG1 THR A 21 -1.376 22.666 -26.894 1.00 73.35 O ATOM 362 CG2 THR A 21 0.176 21.959 -25.185 1.00 71.41 C ATOM 0 H THR A 21 1.296 19.928 -26.098 1.00 3.03 H new ATOM 0 HA THR A 21 -0.169 20.747 -28.401 1.00 53.44 H new ATOM 0 HB THR A 21 -1.225 20.718 -26.217 1.00 24.25 H new ATOM 0 HG1 THR A 21 -1.996 22.931 -26.183 1.00 73.35 H new ATOM 0 HG21 THR A 21 -0.535 22.258 -24.415 1.00 71.41 H new ATOM 0 HG22 THR A 21 0.760 21.110 -24.830 1.00 71.41 H new ATOM 0 HG23 THR A 21 0.844 22.792 -25.405 1.00 71.41 H new ATOM 370 N TYR A 22 2.395 22.508 -27.441 1.00 0.24 N ATOM 371 CA TYR A 22 3.262 23.630 -27.782 1.00 73.14 C ATOM 372 C TYR A 22 4.647 23.142 -28.194 1.00 63.01 C ATOM 373 O TYR A 22 5.521 23.938 -28.537 1.00 55.30 O ATOM 374 CB TYR A 22 3.378 24.591 -26.598 1.00 62.02 C ATOM 375 CG TYR A 22 3.759 25.999 -26.996 1.00 41.03 C ATOM 376 CD1 TYR A 22 2.811 26.878 -27.506 1.00 4.10 C ATOM 377 CD2 TYR A 22 5.066 26.450 -26.864 1.00 5.03 C ATOM 378 CE1 TYR A 22 3.155 28.165 -27.872 1.00 12.33 C ATOM 379 CE2 TYR A 22 5.419 27.736 -27.225 1.00 74.15 C ATOM 380 CZ TYR A 22 4.459 28.590 -27.729 1.00 65.41 C ATOM 381 OH TYR A 22 4.807 29.871 -28.092 1.00 35.21 O ATOM 0 H TYR A 22 2.783 21.872 -26.744 1.00 0.24 H new ATOM 0 HA TYR A 22 2.817 24.157 -28.626 1.00 73.14 H new ATOM 0 HB2 TYR A 22 2.426 24.617 -26.068 1.00 62.02 H new ATOM 0 HB3 TYR A 22 4.121 24.206 -25.900 1.00 62.02 H new ATOM 0 HD1 TYR A 22 1.788 26.549 -27.618 1.00 4.10 H new ATOM 0 HD2 TYR A 22 5.820 25.783 -26.472 1.00 5.03 H new ATOM 0 HE1 TYR A 22 2.406 28.835 -28.268 1.00 12.33 H new ATOM 0 HE2 TYR A 22 6.440 28.071 -27.114 1.00 74.15 H new ATOM 0 HH TYR A 22 5.763 30.010 -27.927 1.00 35.21 H new ATOM 391 N GLU A 23 4.840 21.827 -28.158 1.00 14.14 N ATOM 392 CA GLU A 23 6.119 21.232 -28.527 1.00 12.34 C ATOM 393 C GLU A 23 5.985 20.399 -29.798 1.00 32.12 C ATOM 394 O GLU A 23 6.538 19.303 -29.897 1.00 4.34 O ATOM 395 CB GLU A 23 6.649 20.361 -27.386 1.00 43.10 C ATOM 396 CG GLU A 23 7.188 21.159 -26.210 1.00 74.03 C ATOM 397 CD GLU A 23 8.702 21.134 -26.133 1.00 32.03 C ATOM 398 OE1 GLU A 23 9.291 20.066 -26.402 1.00 4.32 O ATOM 399 OE2 GLU A 23 9.297 22.181 -25.803 1.00 31.12 O ATOM 0 H GLU A 23 4.127 21.154 -27.877 1.00 14.14 H new ATOM 0 HA GLU A 23 6.826 22.040 -28.716 1.00 12.34 H new ATOM 0 HB2 GLU A 23 5.848 19.710 -27.036 1.00 43.10 H new ATOM 0 HB3 GLU A 23 7.440 19.716 -27.770 1.00 43.10 H new ATOM 0 HG2 GLU A 23 6.849 22.192 -26.291 1.00 74.03 H new ATOM 0 HG3 GLU A 23 6.774 20.759 -25.284 1.00 74.03 H new ATOM 406 N HIS A 24 5.245 20.926 -30.769 1.00 22.34 N ATOM 407 CA HIS A 24 5.038 20.231 -32.034 1.00 54.23 C ATOM 408 C HIS A 24 5.636 21.023 -33.193 1.00 50.10 C ATOM 409 O HIS A 24 6.198 20.450 -34.127 1.00 30.42 O ATOM 410 CB HIS A 24 3.545 20.001 -32.275 1.00 44.13 C ATOM 411 CG HIS A 24 2.721 21.246 -32.158 1.00 72.12 C ATOM 412 ND1 HIS A 24 2.198 21.907 -33.249 1.00 53.51 N ATOM 413 CD2 HIS A 24 2.328 21.949 -31.070 1.00 64.30 C ATOM 414 CE1 HIS A 24 1.521 22.964 -32.837 1.00 54.41 C ATOM 415 NE2 HIS A 24 1.584 23.012 -31.519 1.00 30.14 N ATOM 0 H HIS A 24 4.779 21.831 -30.704 1.00 22.34 H new ATOM 0 HA HIS A 24 5.542 19.266 -31.977 1.00 54.23 H new ATOM 0 HB2 HIS A 24 3.407 19.576 -33.269 1.00 44.13 H new ATOM 0 HB3 HIS A 24 3.179 19.264 -31.560 1.00 44.13 H new ATOM 0 HD2 HIS A 24 2.557 21.717 -30.040 1.00 64.30 H new ATOM 0 HE1 HIS A 24 1.004 23.669 -33.471 1.00 54.41 H new ATOM 0 HE2 HIS A 24 1.150 23.723 -30.930 1.00 30.14 H new ATOM 423 N THR A 25 5.511 22.345 -33.127 1.00 41.02 N ATOM 424 CA THR A 25 6.037 23.215 -34.171 1.00 43.40 C ATOM 425 C THR A 25 7.003 24.244 -33.594 1.00 41.01 C ATOM 426 O THR A 25 6.821 25.448 -33.772 1.00 2.01 O ATOM 427 CB THR A 25 4.905 23.951 -34.913 1.00 63.41 C ATOM 428 OG1 THR A 25 4.161 24.758 -33.994 1.00 40.44 O ATOM 429 CG2 THR A 25 3.974 22.961 -35.596 1.00 34.42 C ATOM 0 H THR A 25 5.050 22.836 -32.361 1.00 41.02 H new ATOM 0 HA THR A 25 6.569 22.576 -34.876 1.00 43.40 H new ATOM 0 HB THR A 25 5.353 24.589 -35.675 1.00 63.41 H new ATOM 0 HG1 THR A 25 4.741 25.459 -33.630 1.00 40.44 H new ATOM 0 HG21 THR A 25 3.183 23.503 -36.113 1.00 34.42 H new ATOM 0 HG22 THR A 25 4.538 22.368 -36.316 1.00 34.42 H new ATOM 0 HG23 THR A 25 3.533 22.301 -34.849 1.00 34.42 H new ATOM 437 N MET A 26 8.031 23.762 -32.903 1.00 33.41 N ATOM 438 CA MET A 26 9.027 24.641 -32.301 1.00 73.34 C ATOM 439 C MET A 26 10.426 24.048 -32.433 1.00 72.53 C ATOM 440 O MET A 26 11.381 24.751 -32.766 1.00 75.05 O ATOM 441 CB MET A 26 8.700 24.883 -30.827 1.00 12.33 C ATOM 442 CG MET A 26 8.502 23.604 -30.030 1.00 1.24 C ATOM 443 SD MET A 26 9.925 23.201 -28.998 1.00 42.43 S ATOM 444 CE MET A 26 9.752 24.415 -27.693 1.00 14.51 C ATOM 0 H MET A 26 8.196 22.768 -32.746 1.00 33.41 H new ATOM 0 HA MET A 26 9.004 25.593 -32.832 1.00 73.34 H new ATOM 0 HB2 MET A 26 9.505 25.462 -30.375 1.00 12.33 H new ATOM 0 HB3 MET A 26 7.796 25.488 -30.759 1.00 12.33 H new ATOM 0 HG2 MET A 26 7.618 23.706 -29.400 1.00 1.24 H new ATOM 0 HG3 MET A 26 8.310 22.779 -30.716 1.00 1.24 H new ATOM 0 HE1 MET A 26 10.449 24.185 -26.887 1.00 14.51 H new ATOM 0 HE2 MET A 26 9.969 25.407 -28.088 1.00 14.51 H new ATOM 0 HE3 MET A 26 8.732 24.393 -27.308 1.00 14.51 H new ATOM 454 N LEU A 27 10.541 22.751 -32.170 1.00 31.42 N ATOM 455 CA LEU A 27 11.824 22.063 -32.259 1.00 22.31 C ATOM 456 C LEU A 27 11.726 20.843 -33.169 1.00 60.31 C ATOM 457 O LEU A 27 12.715 20.146 -33.397 1.00 34.01 O ATOM 458 CB LEU A 27 12.295 21.638 -30.867 1.00 22.02 C ATOM 459 CG LEU A 27 13.668 20.968 -30.798 1.00 71.22 C ATOM 460 CD1 LEU A 27 14.555 21.671 -29.783 1.00 21.03 C ATOM 461 CD2 LEU A 27 13.524 19.493 -30.453 1.00 25.31 C ATOM 0 H LEU A 27 9.761 22.155 -31.893 1.00 31.42 H new ATOM 0 HA LEU A 27 12.550 22.755 -32.686 1.00 22.31 H new ATOM 0 HB2 LEU A 27 12.310 22.519 -30.226 1.00 22.02 H new ATOM 0 HB3 LEU A 27 11.557 20.953 -30.449 1.00 22.02 H new ATOM 0 HG LEU A 27 14.140 21.047 -31.777 1.00 71.22 H new ATOM 0 HD11 LEU A 27 15.528 21.180 -29.748 1.00 21.03 H new ATOM 0 HD12 LEU A 27 14.685 22.713 -30.074 1.00 21.03 H new ATOM 0 HD13 LEU A 27 14.089 21.624 -28.799 1.00 21.03 H new ATOM 0 HD21 LEU A 27 14.511 19.032 -30.408 1.00 25.31 H new ATOM 0 HD22 LEU A 27 13.032 19.392 -29.486 1.00 25.31 H new ATOM 0 HD23 LEU A 27 12.926 18.997 -31.218 1.00 25.31 H new ATOM 473 N GLN A 28 10.528 20.593 -33.688 1.00 21.43 N ATOM 474 CA GLN A 28 10.302 19.457 -34.575 1.00 0.54 C ATOM 475 C GLN A 28 10.430 19.875 -36.036 1.00 75.40 C ATOM 476 O GLN A 28 9.929 19.195 -36.933 1.00 2.42 O ATOM 477 CB GLN A 28 8.919 18.854 -34.323 1.00 1.11 C ATOM 478 CG GLN A 28 8.951 17.592 -33.476 1.00 11.32 C ATOM 479 CD GLN A 28 9.654 16.442 -34.169 1.00 21.22 C ATOM 480 OE1 GLN A 28 9.283 16.048 -35.275 1.00 31.12 O ATOM 481 NE2 GLN A 28 10.676 15.896 -33.521 1.00 23.35 N ATOM 0 H GLN A 28 9.700 21.161 -33.510 1.00 21.43 H new ATOM 0 HA GLN A 28 11.062 18.705 -34.363 1.00 0.54 H new ATOM 0 HB2 GLN A 28 8.292 19.597 -33.830 1.00 1.11 H new ATOM 0 HB3 GLN A 28 8.451 18.627 -35.281 1.00 1.11 H new ATOM 0 HG2 GLN A 28 9.454 17.805 -32.533 1.00 11.32 H new ATOM 0 HG3 GLN A 28 7.930 17.296 -33.233 1.00 11.32 H new ATOM 0 HE21 GLN A 28 10.950 16.254 -32.606 1.00 23.35 H new ATOM 0 HE22 GLN A 28 11.188 15.118 -33.938 1.00 23.35 H new