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= -3.16! C(o=-2.9!,f=-3.9!) USER MOD Set 1.2: A 25 THR OG1 : rot 58:sc= 0.308 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 101:sc= 0.488 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= -0.268 X(o=-0.27,f=-0.016) USER MOD ----------------------------------------------------------------- ATOM 211 N TYR A 12 2.650 10.133 -16.672 1.00 10.43 N ATOM 212 CA TYR A 12 2.074 9.828 -17.976 1.00 21.21 C ATOM 213 C TYR A 12 0.920 10.773 -18.297 1.00 30.33 C ATOM 214 O TYR A 12 0.015 10.430 -19.058 1.00 24.21 O ATOM 215 CB TYR A 12 1.587 8.378 -18.015 1.00 1.32 C ATOM 216 CG TYR A 12 1.448 7.824 -19.414 1.00 60.45 C ATOM 217 CD1 TYR A 12 2.552 7.711 -20.251 1.00 52.30 C ATOM 218 CD2 TYR A 12 0.213 7.413 -19.901 1.00 21.22 C ATOM 219 CE1 TYR A 12 2.430 7.206 -21.531 1.00 34.21 C ATOM 220 CE2 TYR A 12 0.082 6.905 -21.179 1.00 32.34 C ATOM 221 CZ TYR A 12 1.193 6.803 -21.990 1.00 13.41 C ATOM 222 OH TYR A 12 1.066 6.299 -23.264 1.00 12.11 O ATOM 0 HA TYR A 12 2.851 9.964 -18.729 1.00 21.21 H new ATOM 0 HB2 TYR A 12 2.283 7.755 -17.454 1.00 1.32 H new ATOM 0 HB3 TYR A 12 0.623 8.314 -17.510 1.00 1.32 H new ATOM 0 HD1 TYR A 12 3.522 8.024 -19.894 1.00 52.30 H new ATOM 0 HD2 TYR A 12 -0.659 7.492 -19.269 1.00 21.22 H new ATOM 0 HE1 TYR A 12 3.298 7.127 -22.169 1.00 34.21 H new ATOM 0 HE2 TYR A 12 -0.885 6.589 -21.541 1.00 32.34 H new ATOM 0 HH TYR A 12 0.130 6.061 -23.430 1.00 12.11 H new ATOM 232 N SER A 13 0.959 11.965 -17.710 1.00 65.14 N ATOM 233 CA SER A 13 -0.084 12.960 -17.930 1.00 62.31 C ATOM 234 C SER A 13 0.236 14.255 -17.190 1.00 32.24 C ATOM 235 O SER A 13 -0.663 14.950 -16.717 1.00 4.14 O ATOM 236 CB SER A 13 -1.439 12.418 -17.472 1.00 12.01 C ATOM 237 OG SER A 13 -2.472 12.813 -18.358 1.00 32.21 O ATOM 0 H SER A 13 1.702 12.265 -17.078 1.00 65.14 H new ATOM 0 HA SER A 13 -0.129 13.174 -18.998 1.00 62.31 H new ATOM 0 HB2 SER A 13 -1.399 11.330 -17.417 1.00 12.01 H new ATOM 0 HB3 SER A 13 -1.659 12.780 -16.468 1.00 12.01 H new ATOM 0 HG SER A 13 -3.328 12.453 -18.044 1.00 32.21 H new ATOM 243 N ALA A 14 1.523 14.572 -17.093 1.00 71.33 N ATOM 244 CA ALA A 14 1.962 15.783 -16.413 1.00 4.44 C ATOM 245 C ALA A 14 3.465 15.987 -16.570 1.00 44.11 C ATOM 246 O ALA A 14 4.125 16.530 -15.683 1.00 73.31 O ATOM 247 CB ALA A 14 1.587 15.727 -14.939 1.00 71.23 C ATOM 0 H ALA A 14 2.280 14.006 -17.477 1.00 71.33 H new ATOM 0 HA ALA A 14 1.456 16.632 -16.874 1.00 4.44 H new ATOM 0 HB1 ALA A 14 1.921 16.639 -14.444 1.00 71.23 H new ATOM 0 HB2 ALA A 14 0.505 15.637 -14.842 1.00 71.23 H new ATOM 0 HB3 ALA A 14 2.066 14.865 -14.474 1.00 71.23 H new ATOM 253 N PHE A 15 4.002 15.548 -17.704 1.00 33.02 N ATOM 254 CA PHE A 15 5.428 15.681 -17.977 1.00 21.35 C ATOM 255 C PHE A 15 5.741 15.319 -19.426 1.00 12.14 C ATOM 256 O PHE A 15 6.583 15.949 -20.066 1.00 13.01 O ATOM 257 CB PHE A 15 6.235 14.788 -17.031 1.00 11.51 C ATOM 258 CG PHE A 15 7.704 15.103 -17.018 1.00 33.43 C ATOM 259 CD1 PHE A 15 8.559 14.520 -17.939 1.00 75.33 C ATOM 260 CD2 PHE A 15 8.229 15.981 -16.084 1.00 43.22 C ATOM 261 CE1 PHE A 15 9.910 14.807 -17.929 1.00 25.53 C ATOM 262 CE2 PHE A 15 9.581 16.272 -16.069 1.00 15.20 C ATOM 263 CZ PHE A 15 10.422 15.685 -16.993 1.00 71.33 C ATOM 0 H PHE A 15 3.471 15.097 -18.449 1.00 33.02 H new ATOM 0 HA PHE A 15 5.708 16.721 -17.812 1.00 21.35 H new ATOM 0 HB2 PHE A 15 5.840 14.892 -16.020 1.00 11.51 H new ATOM 0 HB3 PHE A 15 6.097 13.746 -17.321 1.00 11.51 H new ATOM 0 HD1 PHE A 15 8.165 13.833 -18.673 1.00 75.33 H new ATOM 0 HD2 PHE A 15 7.575 16.443 -15.359 1.00 43.22 H new ATOM 0 HE1 PHE A 15 10.566 14.345 -18.652 1.00 25.53 H new ATOM 0 HE2 PHE A 15 9.978 16.958 -15.335 1.00 15.20 H new ATOM 0 HZ PHE A 15 11.478 15.912 -16.984 1.00 71.33 H new ATOM 273 N ARG A 16 5.057 14.300 -19.936 1.00 11.14 N ATOM 274 CA ARG A 16 5.262 13.853 -21.308 1.00 22.30 C ATOM 275 C ARG A 16 4.281 14.537 -22.255 1.00 71.23 C ATOM 276 O ARG A 16 4.609 14.822 -23.406 1.00 64.42 O ATOM 277 CB ARG A 16 5.103 12.334 -21.401 1.00 41.11 C ATOM 278 CG ARG A 16 3.681 11.855 -21.162 1.00 34.00 C ATOM 279 CD ARG A 16 2.960 11.573 -22.471 1.00 43.03 C ATOM 280 NE ARG A 16 1.610 12.130 -22.484 1.00 44.23 N ATOM 281 CZ ARG A 16 0.778 12.015 -23.513 1.00 12.31 C ATOM 282 NH1 ARG A 16 1.155 11.366 -24.606 1.00 12.31 N ATOM 283 NH2 ARG A 16 -0.435 12.550 -23.449 1.00 70.33 N ATOM 0 H ARG A 16 4.356 13.769 -19.419 1.00 11.14 H new ATOM 0 HA ARG A 16 6.275 14.124 -21.605 1.00 22.30 H new ATOM 0 HB2 ARG A 16 5.428 12.003 -22.387 1.00 41.11 H new ATOM 0 HB3 ARG A 16 5.763 11.863 -20.673 1.00 41.11 H new ATOM 0 HG2 ARG A 16 3.698 10.951 -20.553 1.00 34.00 H new ATOM 0 HG3 ARG A 16 3.132 12.609 -20.598 1.00 34.00 H new ATOM 0 HD2 ARG A 16 3.533 11.992 -23.298 1.00 43.03 H new ATOM 0 HD3 ARG A 16 2.909 10.496 -22.632 1.00 43.03 H new ATOM 0 HE ARG A 16 1.289 12.635 -21.658 1.00 44.23 H new ATOM 0 HH11 ARG A 16 2.086 10.953 -24.658 1.00 12.31 H new ATOM 0 HH12 ARG A 16 0.514 11.279 -25.394 1.00 12.31 H new ATOM 0 HH21 ARG A 16 -0.728 13.050 -22.610 1.00 70.33 H new ATOM 0 HH22 ARG A 16 -1.074 12.462 -24.239 1.00 70.33 H new ATOM 297 N GLY A 17 3.074 14.797 -21.762 1.00 52.03 N ATOM 298 CA GLY A 17 2.063 15.445 -22.578 1.00 21.41 C ATOM 299 C GLY A 17 2.470 16.841 -23.004 1.00 54.23 C ATOM 300 O GLY A 17 1.945 17.378 -23.980 1.00 61.34 O ATOM 0 H GLY A 17 2.778 14.571 -20.812 1.00 52.03 H new ATOM 0 HA2 GLY A 17 1.872 14.839 -23.464 1.00 21.41 H new ATOM 0 HA3 GLY A 17 1.128 15.497 -22.020 1.00 21.41 H new ATOM 304 N VAL A 18 3.406 17.433 -22.270 1.00 43.42 N ATOM 305 CA VAL A 18 3.883 18.777 -22.577 1.00 74.22 C ATOM 306 C VAL A 18 4.966 18.744 -23.649 1.00 51.15 C ATOM 307 O VAL A 18 4.950 19.543 -24.586 1.00 33.33 O ATOM 308 CB VAL A 18 4.439 19.476 -21.322 1.00 73.43 C ATOM 309 CG1 VAL A 18 4.752 20.934 -21.618 1.00 0.41 C ATOM 310 CG2 VAL A 18 3.456 19.356 -20.167 1.00 43.21 C ATOM 0 H VAL A 18 3.850 17.003 -21.458 1.00 43.42 H new ATOM 0 HA VAL A 18 3.026 19.340 -22.947 1.00 74.22 H new ATOM 0 HB VAL A 18 5.367 18.982 -21.032 1.00 73.43 H new ATOM 0 HG11 VAL A 18 5.144 21.412 -20.720 1.00 0.41 H new ATOM 0 HG12 VAL A 18 5.495 20.992 -22.413 1.00 0.41 H new ATOM 0 HG13 VAL A 18 3.842 21.445 -21.933 1.00 0.41 H new ATOM 0 HG21 VAL A 18 3.864 19.855 -19.288 1.00 43.21 H new ATOM 0 HG22 VAL A 18 2.511 19.824 -20.443 1.00 43.21 H new ATOM 0 HG23 VAL A 18 3.287 18.303 -19.941 1.00 43.21 H new ATOM 320 N GLN A 19 5.905 17.815 -23.506 1.00 3.04 N ATOM 321 CA GLN A 19 6.997 17.679 -24.462 1.00 60.35 C ATOM 322 C GLN A 19 6.575 16.823 -25.652 1.00 34.41 C ATOM 323 O GLN A 19 7.219 15.823 -25.971 1.00 23.32 O ATOM 324 CB GLN A 19 8.223 17.063 -23.786 1.00 33.14 C ATOM 325 CG GLN A 19 9.540 17.470 -24.426 1.00 21.22 C ATOM 326 CD GLN A 19 10.667 16.507 -24.106 1.00 14.25 C ATOM 327 OE1 GLN A 19 11.239 15.884 -25.000 1.00 4.20 O ATOM 328 NE2 GLN A 19 10.991 16.380 -22.824 1.00 50.41 N ATOM 0 H GLN A 19 5.932 17.145 -22.737 1.00 3.04 H new ATOM 0 HA GLN A 19 7.253 18.674 -24.825 1.00 60.35 H new ATOM 0 HB2 GLN A 19 8.233 17.355 -22.736 1.00 33.14 H new ATOM 0 HB3 GLN A 19 8.135 15.977 -23.814 1.00 33.14 H new ATOM 0 HG2 GLN A 19 9.412 17.527 -25.507 1.00 21.22 H new ATOM 0 HG3 GLN A 19 9.812 18.469 -24.084 1.00 21.22 H new ATOM 0 HE21 GLN A 19 10.490 16.916 -22.116 1.00 50.41 H new ATOM 0 HE22 GLN A 19 11.741 15.746 -22.548 1.00 50.41 H new ATOM 337 N LEU A 20 5.488 17.221 -26.305 1.00 22.44 N ATOM 338 CA LEU A 20 4.979 16.490 -27.460 1.00 33.44 C ATOM 339 C LEU A 20 3.738 17.169 -28.030 1.00 35.43 C ATOM 340 O LEU A 20 3.519 17.172 -29.242 1.00 3.43 O ATOM 341 CB LEU A 20 4.652 15.047 -27.071 1.00 74.30 C ATOM 342 CG LEU A 20 3.814 14.255 -28.075 1.00 75.42 C ATOM 343 CD1 LEU A 20 4.532 12.977 -28.480 1.00 21.22 C ATOM 344 CD2 LEU A 20 2.444 13.937 -27.494 1.00 13.14 C ATOM 0 H LEU A 20 4.943 18.046 -26.054 1.00 22.44 H new ATOM 0 HA LEU A 20 5.753 16.486 -28.227 1.00 33.44 H new ATOM 0 HB2 LEU A 20 5.589 14.514 -26.910 1.00 74.30 H new ATOM 0 HB3 LEU A 20 4.124 15.060 -26.117 1.00 74.30 H new ATOM 0 HG LEU A 20 3.676 14.868 -28.966 1.00 75.42 H new ATOM 0 HD11 LEU A 20 3.920 12.427 -29.195 1.00 21.22 H new ATOM 0 HD12 LEU A 20 5.489 13.227 -28.938 1.00 21.22 H new ATOM 0 HD13 LEU A 20 4.702 12.360 -27.598 1.00 21.22 H new ATOM 0 HD21 LEU A 20 1.862 13.373 -28.223 1.00 13.14 H new ATOM 0 HD22 LEU A 20 2.562 13.344 -26.587 1.00 13.14 H new ATOM 0 HD23 LEU A 20 1.925 14.866 -27.256 1.00 13.14 H new ATOM 356 N THR A 21 2.927 17.745 -27.148 1.00 33.03 N ATOM 357 CA THR A 21 1.708 18.428 -27.563 1.00 0.25 C ATOM 358 C THR A 21 1.970 19.906 -27.829 1.00 12.21 C ATOM 359 O THR A 21 1.239 20.550 -28.583 1.00 24.14 O ATOM 360 CB THR A 21 0.601 18.298 -26.499 1.00 43.11 C ATOM 361 OG1 THR A 21 0.316 16.916 -26.255 1.00 41.14 O ATOM 362 CG2 THR A 21 -0.666 19.011 -26.947 1.00 3.34 C ATOM 0 H THR A 21 3.093 17.752 -26.142 1.00 33.03 H new ATOM 0 HA THR A 21 1.375 17.949 -28.484 1.00 0.25 H new ATOM 0 HB THR A 21 0.955 18.763 -25.579 1.00 43.11 H new ATOM 0 HG1 THR A 21 0.763 16.630 -25.431 1.00 41.14 H new ATOM 0 HG21 THR A 21 -1.433 18.906 -26.180 1.00 3.34 H new ATOM 0 HG22 THR A 21 -0.452 20.068 -27.104 1.00 3.34 H new ATOM 0 HG23 THR A 21 -1.021 18.571 -27.879 1.00 3.34 H new ATOM 370 N TYR A 22 3.016 20.438 -27.207 1.00 12.32 N ATOM 371 CA TYR A 22 3.373 21.842 -27.376 1.00 31.23 C ATOM 372 C TYR A 22 4.794 21.982 -27.912 1.00 63.30 C ATOM 373 O TYR A 22 5.358 23.075 -27.928 1.00 52.42 O ATOM 374 CB TYR A 22 3.242 22.587 -26.046 1.00 70.41 C ATOM 375 CG TYR A 22 2.588 23.944 -26.174 1.00 71.22 C ATOM 376 CD1 TYR A 22 1.298 24.070 -26.675 1.00 12.44 C ATOM 377 CD2 TYR A 22 3.260 25.099 -25.796 1.00 11.42 C ATOM 378 CE1 TYR A 22 0.696 25.308 -26.794 1.00 42.32 C ATOM 379 CE2 TYR A 22 2.666 26.341 -25.910 1.00 52.24 C ATOM 380 CZ TYR A 22 1.384 26.441 -26.410 1.00 61.43 C ATOM 381 OH TYR A 22 0.789 27.676 -26.527 1.00 62.14 O ATOM 0 H TYR A 22 3.632 19.919 -26.581 1.00 12.32 H new ATOM 0 HA TYR A 22 2.686 22.281 -28.100 1.00 31.23 H new ATOM 0 HB2 TYR A 22 2.662 21.977 -25.353 1.00 70.41 H new ATOM 0 HB3 TYR A 22 4.233 22.710 -25.609 1.00 70.41 H new ATOM 0 HD1 TYR A 22 0.757 23.185 -26.976 1.00 12.44 H new ATOM 0 HD2 TYR A 22 4.264 25.025 -25.406 1.00 11.42 H new ATOM 0 HE1 TYR A 22 -0.307 25.389 -27.185 1.00 42.32 H new ATOM 0 HE2 TYR A 22 3.202 27.229 -25.609 1.00 52.24 H new ATOM 0 HH TYR A 22 1.407 28.368 -26.212 1.00 62.14 H new ATOM 391 N GLU A 23 5.367 20.865 -28.351 1.00 32.13 N ATOM 392 CA GLU A 23 6.722 20.862 -28.888 1.00 4.42 C ATOM 393 C GLU A 23 6.725 20.452 -30.358 1.00 34.14 C ATOM 394 O GLU A 23 7.623 20.820 -31.115 1.00 71.13 O ATOM 395 CB GLU A 23 7.613 19.915 -28.081 1.00 73.10 C ATOM 396 CG GLU A 23 8.146 20.527 -26.796 1.00 71.25 C ATOM 397 CD GLU A 23 9.383 21.374 -27.023 1.00 61.43 C ATOM 398 OE1 GLU A 23 9.621 21.780 -28.180 1.00 15.43 O ATOM 399 OE2 GLU A 23 10.114 21.630 -26.043 1.00 71.43 O ATOM 0 H GLU A 23 4.914 19.951 -28.345 1.00 32.13 H new ATOM 0 HA GLU A 23 7.117 21.875 -28.811 1.00 4.42 H new ATOM 0 HB2 GLU A 23 7.047 19.016 -27.838 1.00 73.10 H new ATOM 0 HB3 GLU A 23 8.454 19.604 -28.701 1.00 73.10 H new ATOM 0 HG2 GLU A 23 7.369 21.140 -26.340 1.00 71.25 H new ATOM 0 HG3 GLU A 23 8.380 19.731 -26.089 1.00 71.25 H new ATOM 406 N HIS A 24 5.713 19.686 -30.754 1.00 14.44 N ATOM 407 CA HIS A 24 5.597 19.225 -32.132 1.00 51.15 C ATOM 408 C HIS A 24 5.707 20.394 -33.107 1.00 74.33 C ATOM 409 O HIS A 24 6.303 20.270 -34.178 1.00 32.13 O ATOM 410 CB HIS A 24 4.269 18.497 -32.339 1.00 74.41 C ATOM 411 CG HIS A 24 3.068 19.364 -32.116 1.00 45.55 C ATOM 412 ND1 HIS A 24 2.078 19.536 -33.060 1.00 71.53 N ATOM 413 CD2 HIS A 24 2.702 20.111 -31.049 1.00 14.03 C ATOM 414 CE1 HIS A 24 1.155 20.351 -32.583 1.00 55.15 C ATOM 415 NE2 HIS A 24 1.509 20.714 -31.364 1.00 50.31 N ATOM 0 H HIS A 24 4.962 19.372 -30.140 1.00 14.44 H new ATOM 0 HA HIS A 24 6.416 18.533 -32.327 1.00 51.15 H new ATOM 0 HB2 HIS A 24 4.236 18.100 -33.354 1.00 74.41 H new ATOM 0 HB3 HIS A 24 4.222 17.645 -31.661 1.00 74.41 H new ATOM 0 HD2 HIS A 24 3.247 20.214 -30.122 1.00 14.03 H new ATOM 0 HE1 HIS A 24 0.262 20.667 -33.102 1.00 55.15 H new ATOM 0 HE2 HIS A 24 0.982 21.340 -30.755 1.00 50.31 H new ATOM 423 N THR A 25 5.127 21.529 -32.730 1.00 53.24 N ATOM 424 CA THR A 25 5.158 22.719 -33.571 1.00 54.04 C ATOM 425 C THR A 25 5.763 23.903 -32.826 1.00 55.44 C ATOM 426 O THR A 25 5.100 24.919 -32.614 1.00 64.23 O ATOM 427 CB THR A 25 3.747 23.100 -34.058 1.00 74.31 C ATOM 428 OG1 THR A 25 2.879 23.300 -32.937 1.00 30.03 O ATOM 429 CG2 THR A 25 3.175 22.017 -34.961 1.00 21.22 C ATOM 0 H THR A 25 4.630 21.649 -31.847 1.00 53.24 H new ATOM 0 HA THR A 25 5.780 22.480 -34.434 1.00 54.04 H new ATOM 0 HB THR A 25 3.822 24.025 -34.629 1.00 74.31 H new ATOM 0 HG1 THR A 25 3.246 24.002 -32.360 1.00 30.03 H new ATOM 0 HG21 THR A 25 2.178 22.308 -35.292 1.00 21.22 H new ATOM 0 HG22 THR A 25 3.822 21.887 -35.828 1.00 21.22 H new ATOM 0 HG23 THR A 25 3.114 21.078 -34.410 1.00 21.22 H new ATOM 437 N MET A 26 7.024 23.767 -32.432 1.00 62.50 N ATOM 438 CA MET A 26 7.719 24.827 -31.712 1.00 12.51 C ATOM 439 C MET A 26 8.972 25.265 -32.464 1.00 14.20 C ATOM 440 O MET A 26 9.005 26.342 -33.061 1.00 70.14 O ATOM 441 CB MET A 26 8.093 24.358 -30.305 1.00 34.14 C ATOM 442 CG MET A 26 7.308 25.053 -29.204 1.00 5.34 C ATOM 443 SD MET A 26 7.965 24.710 -27.560 1.00 22.31 S ATOM 444 CE MET A 26 8.027 26.361 -26.868 1.00 61.41 C ATOM 0 H MET A 26 7.586 22.932 -32.599 1.00 62.50 H new ATOM 0 HA MET A 26 7.046 25.681 -31.635 1.00 12.51 H new ATOM 0 HB2 MET A 26 7.929 23.283 -30.234 1.00 34.14 H new ATOM 0 HB3 MET A 26 9.157 24.529 -30.145 1.00 34.14 H new ATOM 0 HG2 MET A 26 7.320 26.129 -29.378 1.00 5.34 H new ATOM 0 HG3 MET A 26 6.267 24.734 -29.249 1.00 5.34 H new ATOM 0 HE1 MET A 26 8.414 26.315 -25.850 1.00 61.41 H new ATOM 0 HE2 MET A 26 8.680 26.986 -27.476 1.00 61.41 H new ATOM 0 HE3 MET A 26 7.024 26.788 -26.856 1.00 61.41 H new ATOM 454 N LEU A 27 10.000 24.425 -32.431 1.00 31.13 N ATOM 455 CA LEU A 27 11.256 24.725 -33.109 1.00 52.44 C ATOM 456 C LEU A 27 11.505 23.747 -34.253 1.00 33.45 C ATOM 457 O LEU A 27 12.641 23.565 -34.689 1.00 73.34 O ATOM 458 CB LEU A 27 12.419 24.675 -32.117 1.00 41.14 C ATOM 459 CG LEU A 27 12.527 23.405 -31.274 1.00 23.44 C ATOM 460 CD1 LEU A 27 13.704 22.557 -31.733 1.00 11.53 C ATOM 461 CD2 LEU A 27 12.662 23.754 -29.799 1.00 24.23 C ATOM 0 H LEU A 27 9.989 23.530 -31.942 1.00 31.13 H new ATOM 0 HA LEU A 27 11.185 25.730 -33.525 1.00 52.44 H new ATOM 0 HB2 LEU A 27 13.349 24.799 -32.672 1.00 41.14 H new ATOM 0 HB3 LEU A 27 12.333 25.528 -31.444 1.00 41.14 H new ATOM 0 HG LEU A 27 11.614 22.825 -31.408 1.00 23.44 H new ATOM 0 HD11 LEU A 27 13.765 21.657 -31.121 1.00 11.53 H new ATOM 0 HD12 LEU A 27 13.565 22.277 -32.777 1.00 11.53 H new ATOM 0 HD13 LEU A 27 14.626 23.129 -31.630 1.00 11.53 H new ATOM 0 HD21 LEU A 27 12.738 22.838 -29.214 1.00 24.23 H new ATOM 0 HD22 LEU A 27 13.558 24.356 -29.648 1.00 24.23 H new ATOM 0 HD23 LEU A 27 11.787 24.319 -29.477 1.00 24.23 H new ATOM 473 N GLN A 28 10.435 23.121 -34.733 1.00 12.31 N ATOM 474 CA GLN A 28 10.538 22.162 -35.827 1.00 12.45 C ATOM 475 C GLN A 28 9.837 22.685 -37.076 1.00 72.42 C ATOM 476 O GLN A 28 9.458 21.912 -37.957 1.00 51.53 O ATOM 477 CB GLN A 28 9.935 20.819 -35.413 1.00 62.31 C ATOM 478 CG GLN A 28 10.937 19.876 -34.767 1.00 20.34 C ATOM 479 CD GLN A 28 11.879 19.245 -35.773 1.00 51.34 C ATOM 480 OE1 GLN A 28 11.592 18.185 -36.329 1.00 65.53 O ATOM 481 NE2 GLN A 28 13.011 19.897 -36.014 1.00 72.51 N ATOM 0 H GLN A 28 9.488 23.261 -34.382 1.00 12.31 H new ATOM 0 HA GLN A 28 11.594 22.022 -36.057 1.00 12.45 H new ATOM 0 HB2 GLN A 28 9.115 20.997 -34.717 1.00 62.31 H new ATOM 0 HB3 GLN A 28 9.508 20.336 -36.292 1.00 62.31 H new ATOM 0 HG2 GLN A 28 11.518 20.423 -34.025 1.00 20.34 H new ATOM 0 HG3 GLN A 28 10.400 19.090 -34.236 1.00 20.34 H new ATOM 0 HE21 GLN A 28 13.208 20.773 -35.530 1.00 72.51 H new ATOM 0 HE22 GLN A 28 13.683 19.522 -36.683 1.00 72.51 H new