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= -2.54 X(o=-1.8,f=-1.9) USER MOD Set 1.2: A 25 THR OG1 : rot 52:sc= 0.703 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 K(o=0,f=-1.7!) USER MOD Single : A 21 THR OG1 : rot 112:sc= 0.782 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 154:sc= -0.113 (180deg=-0.571) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 211 N TYR A 12 -0.045 11.251 -16.151 1.00 11.15 N ATOM 212 CA TYR A 12 -0.541 10.657 -17.386 1.00 54.12 C ATOM 213 C TYR A 12 -1.616 11.536 -18.020 1.00 23.41 C ATOM 214 O TYR A 12 -1.828 11.499 -19.232 1.00 1.42 O ATOM 215 CB TYR A 12 -1.103 9.260 -17.116 1.00 12.45 C ATOM 216 CG TYR A 12 -1.781 8.637 -18.315 1.00 43.31 C ATOM 217 CD1 TYR A 12 -3.129 8.860 -18.570 1.00 25.14 C ATOM 218 CD2 TYR A 12 -1.074 7.826 -19.193 1.00 63.54 C ATOM 219 CE1 TYR A 12 -3.752 8.292 -19.664 1.00 11.31 C ATOM 220 CE2 TYR A 12 -1.689 7.255 -20.291 1.00 4.00 C ATOM 221 CZ TYR A 12 -3.028 7.491 -20.522 1.00 2.12 C ATOM 222 OH TYR A 12 -3.644 6.923 -21.613 1.00 54.43 O ATOM 0 HA TYR A 12 0.295 10.577 -18.081 1.00 54.12 H new ATOM 0 HB2 TYR A 12 -0.293 8.609 -16.789 1.00 12.45 H new ATOM 0 HB3 TYR A 12 -1.817 9.318 -16.295 1.00 12.45 H new ATOM 0 HD1 TYR A 12 -3.699 9.488 -17.901 1.00 25.14 H new ATOM 0 HD2 TYR A 12 -0.025 7.638 -19.015 1.00 63.54 H new ATOM 0 HE1 TYR A 12 -4.801 8.474 -19.847 1.00 11.31 H new ATOM 0 HE2 TYR A 12 -1.124 6.627 -20.964 1.00 4.00 H new ATOM 0 HH TYR A 12 -2.993 6.389 -22.115 1.00 54.43 H new ATOM 232 N SER A 13 -2.290 12.325 -17.190 1.00 53.23 N ATOM 233 CA SER A 13 -3.345 13.212 -17.667 1.00 73.23 C ATOM 234 C SER A 13 -3.036 14.663 -17.314 1.00 13.34 C ATOM 235 O SER A 13 -3.941 15.485 -17.171 1.00 32.02 O ATOM 236 CB SER A 13 -4.693 12.805 -17.068 1.00 24.43 C ATOM 237 OG SER A 13 -5.745 13.004 -17.995 1.00 40.45 O ATOM 0 H SER A 13 -2.125 12.368 -16.184 1.00 53.23 H new ATOM 0 HA SER A 13 -3.396 13.124 -18.752 1.00 73.23 H new ATOM 0 HB2 SER A 13 -4.660 11.757 -16.770 1.00 24.43 H new ATOM 0 HB3 SER A 13 -4.884 13.387 -16.166 1.00 24.43 H new ATOM 0 HG SER A 13 -6.595 12.735 -17.588 1.00 40.45 H new ATOM 243 N ALA A 14 -1.751 14.971 -17.174 1.00 21.11 N ATOM 244 CA ALA A 14 -1.321 16.323 -16.839 1.00 20.20 C ATOM 245 C ALA A 14 -0.225 16.801 -17.786 1.00 33.23 C ATOM 246 O ALA A 14 -0.319 17.884 -18.363 1.00 4.43 O ATOM 247 CB ALA A 14 -0.838 16.381 -15.397 1.00 50.23 C ATOM 0 H ALA A 14 -0.989 14.302 -17.287 1.00 21.11 H new ATOM 0 HA ALA A 14 -2.177 16.988 -16.951 1.00 20.20 H new ATOM 0 HB1 ALA A 14 -0.520 17.396 -15.160 1.00 50.23 H new ATOM 0 HB2 ALA A 14 -1.649 16.090 -14.730 1.00 50.23 H new ATOM 0 HB3 ALA A 14 0.002 15.698 -15.267 1.00 50.23 H new ATOM 253 N PHE A 15 0.813 15.986 -17.941 1.00 2.24 N ATOM 254 CA PHE A 15 1.928 16.327 -18.816 1.00 42.05 C ATOM 255 C PHE A 15 1.565 16.085 -20.279 1.00 11.14 C ATOM 256 O PHE A 15 2.030 16.795 -21.170 1.00 52.25 O ATOM 257 CB PHE A 15 3.166 15.508 -18.444 1.00 74.44 C ATOM 258 CG PHE A 15 4.190 16.287 -17.671 1.00 45.00 C ATOM 259 CD1 PHE A 15 3.873 16.847 -16.444 1.00 24.21 C ATOM 260 CD2 PHE A 15 5.471 16.460 -18.172 1.00 11.35 C ATOM 261 CE1 PHE A 15 4.814 17.564 -15.729 1.00 43.45 C ATOM 262 CE2 PHE A 15 6.416 17.176 -17.461 1.00 51.45 C ATOM 263 CZ PHE A 15 6.087 17.730 -16.240 1.00 11.24 C ATOM 0 H PHE A 15 0.905 15.085 -17.472 1.00 2.24 H new ATOM 0 HA PHE A 15 2.149 17.386 -18.685 1.00 42.05 H new ATOM 0 HB2 PHE A 15 2.857 14.645 -17.855 1.00 74.44 H new ATOM 0 HB3 PHE A 15 3.625 15.124 -19.355 1.00 74.44 H new ATOM 0 HD1 PHE A 15 2.879 16.722 -16.041 1.00 24.21 H new ATOM 0 HD2 PHE A 15 5.733 16.031 -19.128 1.00 11.35 H new ATOM 0 HE1 PHE A 15 4.555 17.994 -14.773 1.00 43.45 H new ATOM 0 HE2 PHE A 15 7.411 17.302 -17.861 1.00 51.45 H new ATOM 0 HZ PHE A 15 6.823 18.292 -15.685 1.00 11.24 H new ATOM 273 N ARG A 16 0.732 15.077 -20.516 1.00 54.41 N ATOM 274 CA ARG A 16 0.307 14.740 -21.869 1.00 70.14 C ATOM 275 C ARG A 16 -0.313 15.950 -22.562 1.00 64.14 C ATOM 276 O ARG A 16 -0.280 16.061 -23.787 1.00 63.12 O ATOM 277 CB ARG A 16 -0.698 13.586 -21.839 1.00 5.52 C ATOM 278 CG ARG A 16 -0.051 12.220 -21.686 1.00 62.51 C ATOM 279 CD ARG A 16 0.512 11.719 -23.007 1.00 5.10 C ATOM 280 NE ARG A 16 -0.521 11.134 -23.856 1.00 74.32 N ATOM 281 CZ ARG A 16 -0.265 10.296 -24.855 1.00 40.41 C ATOM 282 NH1 ARG A 16 0.985 9.948 -25.128 1.00 32.20 N ATOM 283 NH2 ARG A 16 -1.260 9.806 -25.583 1.00 61.40 N ATOM 0 H ARG A 16 0.338 14.480 -19.789 1.00 54.41 H new ATOM 0 HA ARG A 16 1.188 14.432 -22.433 1.00 70.14 H new ATOM 0 HB2 ARG A 16 -1.395 13.743 -21.015 1.00 5.52 H new ATOM 0 HB3 ARG A 16 -1.283 13.601 -22.759 1.00 5.52 H new ATOM 0 HG2 ARG A 16 0.748 12.275 -20.946 1.00 62.51 H new ATOM 0 HG3 ARG A 16 -0.786 11.508 -21.309 1.00 62.51 H new ATOM 0 HD2 ARG A 16 0.989 12.545 -23.534 1.00 5.10 H new ATOM 0 HD3 ARG A 16 1.285 10.976 -22.813 1.00 5.10 H new ATOM 0 HE ARG A 16 -1.493 11.382 -23.672 1.00 74.32 H new ATOM 0 HH11 ARG A 16 1.752 10.324 -24.571 1.00 32.20 H new ATOM 0 HH12 ARG A 16 1.179 9.305 -25.895 1.00 32.20 H new ATOM 0 HH21 ARG A 16 -2.223 10.072 -25.376 1.00 61.40 H new ATOM 0 HH22 ARG A 16 -1.062 9.163 -26.350 1.00 61.40 H new ATOM 297 N GLY A 17 -0.878 16.855 -21.769 1.00 70.11 N ATOM 298 CA GLY A 17 -1.498 18.044 -22.324 1.00 3.11 C ATOM 299 C GLY A 17 -0.481 19.026 -22.872 1.00 21.23 C ATOM 300 O GLY A 17 -0.816 19.891 -23.681 1.00 2.35 O ATOM 0 H GLY A 17 -0.917 16.786 -20.752 1.00 70.11 H new ATOM 0 HA2 GLY A 17 -2.184 17.754 -23.120 1.00 3.11 H new ATOM 0 HA3 GLY A 17 -2.093 18.534 -21.553 1.00 3.11 H new ATOM 304 N VAL A 18 0.766 18.893 -22.429 1.00 54.22 N ATOM 305 CA VAL A 18 1.835 19.776 -22.880 1.00 12.02 C ATOM 306 C VAL A 18 2.775 19.055 -23.840 1.00 15.50 C ATOM 307 O VAL A 18 3.133 19.589 -24.889 1.00 70.15 O ATOM 308 CB VAL A 18 2.651 20.321 -21.692 1.00 73.24 C ATOM 309 CG1 VAL A 18 3.622 21.394 -22.159 1.00 42.05 C ATOM 310 CG2 VAL A 18 1.725 20.861 -20.614 1.00 15.55 C ATOM 0 H VAL A 18 1.060 18.183 -21.759 1.00 54.22 H new ATOM 0 HA VAL A 18 1.360 20.609 -23.398 1.00 12.02 H new ATOM 0 HB VAL A 18 3.230 19.502 -21.265 1.00 73.24 H new ATOM 0 HG11 VAL A 18 4.189 21.767 -21.306 1.00 42.05 H new ATOM 0 HG12 VAL A 18 4.307 20.970 -22.893 1.00 42.05 H new ATOM 0 HG13 VAL A 18 3.067 22.215 -22.612 1.00 42.05 H new ATOM 0 HG21 VAL A 18 2.318 21.242 -19.782 1.00 15.55 H new ATOM 0 HG22 VAL A 18 1.118 21.667 -21.026 1.00 15.55 H new ATOM 0 HG23 VAL A 18 1.074 20.062 -20.259 1.00 15.55 H new ATOM 320 N GLN A 19 3.169 17.841 -23.473 1.00 21.51 N ATOM 321 CA GLN A 19 4.068 17.047 -24.302 1.00 71.34 C ATOM 322 C GLN A 19 3.319 16.428 -25.479 1.00 3.34 C ATOM 323 O GLN A 19 3.246 15.206 -25.608 1.00 65.51 O ATOM 324 CB GLN A 19 4.728 15.948 -23.468 1.00 64.44 C ATOM 325 CG GLN A 19 5.845 16.454 -22.569 1.00 52.15 C ATOM 326 CD GLN A 19 6.819 15.361 -22.176 1.00 73.11 C ATOM 327 OE1 GLN A 19 6.841 14.917 -21.028 1.00 34.31 O ATOM 328 NE2 GLN A 19 7.631 14.920 -23.130 1.00 2.44 N ATOM 0 H GLN A 19 2.880 17.385 -22.607 1.00 21.51 H new ATOM 0 HA GLN A 19 4.840 17.709 -24.694 1.00 71.34 H new ATOM 0 HB2 GLN A 19 3.969 15.465 -22.853 1.00 64.44 H new ATOM 0 HB3 GLN A 19 5.128 15.186 -24.137 1.00 64.44 H new ATOM 0 HG2 GLN A 19 6.386 17.250 -23.081 1.00 52.15 H new ATOM 0 HG3 GLN A 19 5.412 16.890 -21.669 1.00 52.15 H new ATOM 0 HE21 GLN A 19 7.578 15.317 -24.068 1.00 2.44 H new ATOM 0 HE22 GLN A 19 8.307 14.185 -22.924 1.00 2.44 H new ATOM 337 N LEU A 20 2.764 17.280 -26.333 1.00 52.04 N ATOM 338 CA LEU A 20 2.020 16.817 -27.500 1.00 12.42 C ATOM 339 C LEU A 20 1.506 17.996 -28.321 1.00 31.15 C ATOM 340 O LEU A 20 1.596 17.998 -29.549 1.00 35.12 O ATOM 341 CB LEU A 20 0.849 15.935 -27.065 1.00 35.30 C ATOM 342 CG LEU A 20 -0.205 15.643 -28.134 1.00 61.42 C ATOM 343 CD1 LEU A 20 -0.375 14.143 -28.320 1.00 70.12 C ATOM 344 CD2 LEU A 20 -1.532 16.290 -27.766 1.00 41.23 C ATOM 0 H LEU A 20 2.815 18.294 -26.240 1.00 52.04 H new ATOM 0 HA LEU A 20 2.696 16.232 -28.123 1.00 12.42 H new ATOM 0 HB2 LEU A 20 1.248 14.986 -26.708 1.00 35.30 H new ATOM 0 HB3 LEU A 20 0.356 16.412 -26.218 1.00 35.30 H new ATOM 0 HG LEU A 20 0.135 16.070 -29.078 1.00 61.42 H new ATOM 0 HD11 LEU A 20 -1.129 13.954 -29.084 1.00 70.12 H new ATOM 0 HD12 LEU A 20 0.574 13.705 -28.630 1.00 70.12 H new ATOM 0 HD13 LEU A 20 -0.692 13.693 -27.379 1.00 70.12 H new ATOM 0 HD21 LEU A 20 -2.270 16.072 -28.538 1.00 41.23 H new ATOM 0 HD22 LEU A 20 -1.878 15.894 -26.811 1.00 41.23 H new ATOM 0 HD23 LEU A 20 -1.401 17.369 -27.685 1.00 41.23 H new ATOM 356 N THR A 21 0.969 18.999 -27.634 1.00 14.44 N ATOM 357 CA THR A 21 0.441 20.185 -28.298 1.00 64.41 C ATOM 358 C THR A 21 1.566 21.120 -28.728 1.00 71.43 C ATOM 359 O THR A 21 1.324 22.147 -29.362 1.00 73.02 O ATOM 360 CB THR A 21 -0.531 20.955 -27.385 1.00 4.12 C ATOM 361 OG1 THR A 21 -1.179 20.050 -26.484 1.00 64.24 O ATOM 362 CG2 THR A 21 -1.575 21.695 -28.207 1.00 61.55 C ATOM 0 H THR A 21 0.888 19.014 -26.617 1.00 14.44 H new ATOM 0 HA THR A 21 -0.099 19.840 -29.180 1.00 64.41 H new ATOM 0 HB THR A 21 0.043 21.685 -26.815 1.00 4.12 H new ATOM 0 HG1 THR A 21 -0.876 20.226 -25.569 1.00 64.24 H new ATOM 0 HG21 THR A 21 -2.250 22.231 -27.540 1.00 61.55 H new ATOM 0 HG22 THR A 21 -1.080 22.405 -28.870 1.00 61.55 H new ATOM 0 HG23 THR A 21 -2.144 20.980 -28.801 1.00 61.55 H new ATOM 370 N TYR A 22 2.796 20.757 -28.381 1.00 14.44 N ATOM 371 CA TYR A 22 3.958 21.566 -28.730 1.00 31.53 C ATOM 372 C TYR A 22 5.038 20.711 -29.387 1.00 12.50 C ATOM 373 O TYR A 22 5.780 21.184 -30.247 1.00 53.41 O ATOM 374 CB TYR A 22 4.522 22.250 -27.484 1.00 11.53 C ATOM 375 CG TYR A 22 5.436 23.414 -27.794 1.00 1.22 C ATOM 376 CD1 TYR A 22 5.094 24.354 -28.759 1.00 20.51 C ATOM 377 CD2 TYR A 22 6.642 23.574 -27.123 1.00 21.12 C ATOM 378 CE1 TYR A 22 5.926 25.418 -29.046 1.00 44.12 C ATOM 379 CE2 TYR A 22 7.480 24.636 -27.403 1.00 11.05 C ATOM 380 CZ TYR A 22 7.118 25.555 -28.365 1.00 51.21 C ATOM 381 OH TYR A 22 7.950 26.614 -28.648 1.00 24.24 O ATOM 0 H TYR A 22 3.014 19.908 -27.859 1.00 14.44 H new ATOM 0 HA TYR A 22 3.639 22.328 -29.441 1.00 31.53 H new ATOM 0 HB2 TYR A 22 3.695 22.602 -26.867 1.00 11.53 H new ATOM 0 HB3 TYR A 22 5.070 21.516 -26.893 1.00 11.53 H new ATOM 0 HD1 TYR A 22 4.161 24.250 -29.294 1.00 20.51 H new ATOM 0 HD2 TYR A 22 6.929 22.856 -26.369 1.00 21.12 H new ATOM 0 HE1 TYR A 22 5.645 26.139 -29.799 1.00 44.12 H new ATOM 0 HE2 TYR A 22 8.414 24.746 -26.871 1.00 11.05 H new ATOM 0 HH TYR A 22 8.747 26.565 -28.080 1.00 24.24 H new ATOM 391 N GLU A 23 5.118 19.450 -28.975 1.00 10.12 N ATOM 392 CA GLU A 23 6.107 18.529 -29.523 1.00 51.41 C ATOM 393 C GLU A 23 6.069 18.536 -31.049 1.00 21.34 C ATOM 394 O GLU A 23 7.094 18.354 -31.707 1.00 51.40 O ATOM 395 CB GLU A 23 5.861 17.112 -29.002 1.00 0.03 C ATOM 396 CG GLU A 23 4.739 16.385 -29.723 1.00 34.55 C ATOM 397 CD GLU A 23 4.529 14.975 -29.204 1.00 5.00 C ATOM 398 OE1 GLU A 23 5.193 14.602 -28.214 1.00 72.21 O ATOM 399 OE2 GLU A 23 3.702 14.245 -29.789 1.00 14.23 O ATOM 0 H GLU A 23 4.510 19.043 -28.264 1.00 10.12 H new ATOM 0 HA GLU A 23 7.094 18.860 -29.199 1.00 51.41 H new ATOM 0 HB2 GLU A 23 6.779 16.533 -29.100 1.00 0.03 H new ATOM 0 HB3 GLU A 23 5.627 17.160 -27.939 1.00 0.03 H new ATOM 0 HG2 GLU A 23 3.814 16.951 -29.612 1.00 34.55 H new ATOM 0 HG3 GLU A 23 4.962 16.346 -30.789 1.00 34.55 H new ATOM 406 N HIS A 24 4.880 18.745 -31.604 1.00 72.14 N ATOM 407 CA HIS A 24 4.707 18.775 -33.052 1.00 63.15 C ATOM 408 C HIS A 24 5.683 19.756 -33.696 1.00 13.14 C ATOM 409 O HIS A 24 6.227 19.494 -34.769 1.00 11.21 O ATOM 410 CB HIS A 24 3.271 19.159 -33.408 1.00 73.22 C ATOM 411 CG HIS A 24 2.900 20.547 -32.986 1.00 35.01 C ATOM 412 ND1 HIS A 24 2.683 21.573 -33.881 1.00 12.32 N ATOM 413 CD2 HIS A 24 2.705 21.076 -31.755 1.00 62.31 C ATOM 414 CE1 HIS A 24 2.373 22.674 -33.219 1.00 30.32 C ATOM 415 NE2 HIS A 24 2.379 22.399 -31.927 1.00 22.50 N ATOM 0 H HIS A 24 4.022 18.896 -31.073 1.00 72.14 H new ATOM 0 HA HIS A 24 4.914 17.777 -33.438 1.00 63.15 H new ATOM 0 HB2 HIS A 24 3.136 19.067 -34.486 1.00 73.22 H new ATOM 0 HB3 HIS A 24 2.588 18.451 -32.940 1.00 73.22 H new ATOM 0 HD2 HIS A 24 2.790 20.555 -30.813 1.00 62.31 H new ATOM 0 HE1 HIS A 24 2.152 23.635 -33.659 1.00 30.32 H new ATOM 0 HE2 HIS A 24 2.175 23.061 -31.179 1.00 22.50 H new ATOM 423 N THR A 25 5.899 20.888 -33.033 1.00 3.20 N ATOM 424 CA THR A 25 6.807 21.909 -33.540 1.00 50.25 C ATOM 425 C THR A 25 7.434 22.703 -32.400 1.00 50.33 C ATOM 426 O THR A 25 6.913 23.741 -31.995 1.00 15.55 O ATOM 427 CB THR A 25 6.084 22.882 -34.491 1.00 74.42 C ATOM 428 OG1 THR A 25 5.065 23.595 -33.781 1.00 23.24 O ATOM 429 CG2 THR A 25 5.463 22.133 -35.661 1.00 43.33 C ATOM 0 H THR A 25 5.457 21.121 -32.144 1.00 3.20 H new ATOM 0 HA THR A 25 7.591 21.389 -34.091 1.00 50.25 H new ATOM 0 HB THR A 25 6.818 23.588 -34.879 1.00 74.42 H new ATOM 0 HG1 THR A 25 5.449 23.997 -32.974 1.00 23.24 H new ATOM 0 HG21 THR A 25 4.958 22.840 -36.319 1.00 43.33 H new ATOM 0 HG22 THR A 25 6.244 21.614 -36.217 1.00 43.33 H new ATOM 0 HG23 THR A 25 4.741 21.407 -35.286 1.00 43.33 H new ATOM 437 N MET A 26 8.556 22.209 -31.888 1.00 20.31 N ATOM 438 CA MET A 26 9.255 22.874 -30.795 1.00 1.52 C ATOM 439 C MET A 26 10.742 22.534 -30.813 1.00 51.21 C ATOM 440 O MET A 26 11.590 23.400 -30.595 1.00 1.34 O ATOM 441 CB MET A 26 8.645 22.473 -29.451 1.00 35.22 C ATOM 442 CG MET A 26 8.620 20.971 -29.219 1.00 25.31 C ATOM 443 SD MET A 26 9.954 20.413 -28.141 1.00 63.25 S ATOM 444 CE MET A 26 9.466 21.155 -26.586 1.00 73.51 C ATOM 0 H MET A 26 9.001 21.350 -32.213 1.00 20.31 H new ATOM 0 HA MET A 26 9.145 23.950 -30.929 1.00 1.52 H new ATOM 0 HB2 MET A 26 9.211 22.947 -28.649 1.00 35.22 H new ATOM 0 HB3 MET A 26 7.627 22.858 -29.394 1.00 35.22 H new ATOM 0 HG2 MET A 26 7.662 20.691 -28.780 1.00 25.31 H new ATOM 0 HG3 MET A 26 8.694 20.458 -30.178 1.00 25.31 H new ATOM 0 HE1 MET A 26 9.874 20.572 -25.761 1.00 73.51 H new ATOM 0 HE2 MET A 26 9.848 22.175 -26.534 1.00 73.51 H new ATOM 0 HE3 MET A 26 8.378 21.171 -26.516 1.00 73.51 H new ATOM 454 N LEU A 27 11.051 21.269 -31.074 1.00 44.14 N ATOM 455 CA LEU A 27 12.437 20.814 -31.121 1.00 12.31 C ATOM 456 C LEU A 27 12.908 20.651 -32.562 1.00 61.44 C ATOM 457 O LEU A 27 14.101 20.491 -32.820 1.00 73.14 O ATOM 458 CB LEU A 27 12.585 19.490 -30.370 1.00 72.44 C ATOM 459 CG LEU A 27 13.954 18.815 -30.463 1.00 10.11 C ATOM 460 CD1 LEU A 27 14.308 18.143 -29.145 1.00 71.25 C ATOM 461 CD2 LEU A 27 13.976 17.806 -31.602 1.00 35.25 C ATOM 0 H LEU A 27 10.361 20.540 -31.256 1.00 44.14 H new ATOM 0 HA LEU A 27 13.058 21.569 -30.639 1.00 12.31 H new ATOM 0 HB2 LEU A 27 12.359 19.665 -29.318 1.00 72.44 H new ATOM 0 HB3 LEU A 27 11.834 18.796 -30.746 1.00 72.44 H new ATOM 0 HG LEU A 27 14.702 19.581 -30.669 1.00 10.11 H new ATOM 0 HD11 LEU A 27 15.285 17.668 -29.230 1.00 71.25 H new ATOM 0 HD12 LEU A 27 14.335 18.890 -28.352 1.00 71.25 H new ATOM 0 HD13 LEU A 27 13.557 17.389 -28.908 1.00 71.25 H new ATOM 0 HD21 LEU A 27 14.958 17.336 -31.653 1.00 35.25 H new ATOM 0 HD22 LEU A 27 13.217 17.043 -31.427 1.00 35.25 H new ATOM 0 HD23 LEU A 27 13.769 18.315 -32.543 1.00 35.25 H new ATOM 473 N GLN A 28 11.964 20.694 -33.497 1.00 31.33 N ATOM 474 CA GLN A 28 12.284 20.552 -34.912 1.00 74.43 C ATOM 475 C GLN A 28 12.493 21.915 -35.563 1.00 15.13 C ATOM 476 O GLN A 28 12.434 22.047 -36.785 1.00 53.53 O ATOM 477 CB GLN A 28 11.168 19.794 -35.635 1.00 45.01 C ATOM 478 CG GLN A 28 11.496 18.333 -35.897 1.00 44.03 C ATOM 479 CD GLN A 28 10.258 17.463 -35.982 1.00 71.04 C ATOM 480 OE1 GLN A 28 9.741 17.203 -37.069 1.00 62.05 O ATOM 481 NE2 GLN A 28 9.774 17.007 -34.833 1.00 1.22 N ATOM 0 H GLN A 28 10.972 20.826 -33.300 1.00 31.33 H new ATOM 0 HA GLN A 28 13.211 19.985 -34.994 1.00 74.43 H new ATOM 0 HB2 GLN A 28 10.256 19.852 -35.040 1.00 45.01 H new ATOM 0 HB3 GLN A 28 10.961 20.287 -36.585 1.00 45.01 H new ATOM 0 HG2 GLN A 28 12.057 18.252 -36.828 1.00 44.03 H new ATOM 0 HG3 GLN A 28 12.143 17.962 -35.102 1.00 44.03 H new ATOM 0 HE21 GLN A 28 10.234 17.247 -33.955 1.00 1.22 H new ATOM 0 HE22 GLN A 28 8.942 16.417 -34.828 1.00 1.22 H new