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= -1.08 K(o=-0.12,f=-0.87) USER MOD Set 1.2: A 25 THR OG1 : rot 45:sc= 0.958 USER MOD Set 2.1: A 22 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 26 MET CE :methyl 162:sc= -0.0802 (180deg=-0.714) 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=-0.00311 X(o=-0.0031,f=0) USER MOD Single : A 21 THR OG1 : rot 103:sc= 0.489 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 211 N TYR A 12 -0.139 10.865 -16.604 1.00 30.53 N ATOM 212 CA TYR A 12 -0.416 10.259 -17.901 1.00 20.53 C ATOM 213 C TYR A 12 -1.423 11.092 -18.687 1.00 71.34 C ATOM 214 O TYR A 12 -1.411 11.101 -19.918 1.00 74.12 O ATOM 215 CB TYR A 12 -0.946 8.835 -17.719 1.00 42.13 C ATOM 216 CG TYR A 12 -1.269 8.139 -19.022 1.00 30.21 C ATOM 217 CD1 TYR A 12 -0.258 7.705 -19.870 1.00 40.03 C ATOM 218 CD2 TYR A 12 -2.586 7.914 -19.404 1.00 30.34 C ATOM 219 CE1 TYR A 12 -0.549 7.069 -21.062 1.00 1.24 C ATOM 220 CE2 TYR A 12 -2.886 7.277 -20.592 1.00 53.35 C ATOM 221 CZ TYR A 12 -1.864 6.857 -21.418 1.00 54.42 C ATOM 222 OH TYR A 12 -2.158 6.223 -22.603 1.00 53.04 O ATOM 0 HA TYR A 12 0.517 10.223 -18.464 1.00 20.53 H new ATOM 0 HB2 TYR A 12 -0.206 8.247 -17.176 1.00 42.13 H new ATOM 0 HB3 TYR A 12 -1.843 8.866 -17.101 1.00 42.13 H new ATOM 0 HD1 TYR A 12 0.773 7.867 -19.593 1.00 40.03 H new ATOM 0 HD2 TYR A 12 -3.389 8.243 -18.761 1.00 30.34 H new ATOM 0 HE1 TYR A 12 0.249 6.740 -21.711 1.00 1.24 H new ATOM 0 HE2 TYR A 12 -3.915 7.109 -20.873 1.00 53.35 H new ATOM 0 HH TYR A 12 -3.130 6.151 -22.703 1.00 53.04 H new ATOM 232 N SER A 13 -2.294 11.791 -17.967 1.00 3.43 N ATOM 233 CA SER A 13 -3.311 12.626 -18.596 1.00 4.23 C ATOM 234 C SER A 13 -3.188 14.074 -18.132 1.00 4.41 C ATOM 235 O SER A 13 -4.168 14.818 -18.116 1.00 71.11 O ATOM 236 CB SER A 13 -4.708 12.093 -18.275 1.00 32.11 C ATOM 237 OG SER A 13 -5.545 12.136 -19.418 1.00 31.03 O ATOM 0 H SER A 13 -2.316 11.796 -16.947 1.00 3.43 H new ATOM 0 HA SER A 13 -3.156 12.594 -19.674 1.00 4.23 H new ATOM 0 HB2 SER A 13 -4.635 11.068 -17.912 1.00 32.11 H new ATOM 0 HB3 SER A 13 -5.151 12.684 -17.473 1.00 32.11 H new ATOM 0 HG SER A 13 -6.432 11.789 -19.187 1.00 31.03 H new ATOM 243 N ALA A 14 -1.975 14.467 -17.755 1.00 14.43 N ATOM 244 CA ALA A 14 -1.722 15.826 -17.292 1.00 53.33 C ATOM 245 C ALA A 14 -0.524 16.437 -18.012 1.00 35.13 C ATOM 246 O ALA A 14 -0.563 17.594 -18.431 1.00 2.15 O ATOM 247 CB ALA A 14 -1.499 15.839 -15.787 1.00 71.33 C ATOM 0 H ALA A 14 -1.153 13.863 -17.761 1.00 14.43 H new ATOM 0 HA ALA A 14 -2.599 16.431 -17.523 1.00 53.33 H new ATOM 0 HB1 ALA A 14 -1.311 16.860 -15.456 1.00 71.33 H new ATOM 0 HB2 ALA A 14 -2.385 15.452 -15.284 1.00 71.33 H new ATOM 0 HB3 ALA A 14 -0.640 15.214 -15.541 1.00 71.33 H new ATOM 253 N PHE A 15 0.539 15.652 -18.151 1.00 51.34 N ATOM 254 CA PHE A 15 1.749 16.117 -18.819 1.00 63.31 C ATOM 255 C PHE A 15 1.568 16.118 -20.334 1.00 65.22 C ATOM 256 O PHE A 15 2.103 16.979 -21.033 1.00 71.22 O ATOM 257 CB PHE A 15 2.939 15.234 -18.437 1.00 30.33 C ATOM 258 CG PHE A 15 4.082 15.997 -17.831 1.00 50.11 C ATOM 259 CD1 PHE A 15 3.984 16.517 -16.551 1.00 10.04 C ATOM 260 CD2 PHE A 15 5.254 16.195 -18.543 1.00 3.23 C ATOM 261 CE1 PHE A 15 5.034 17.220 -15.990 1.00 61.31 C ATOM 262 CE2 PHE A 15 6.308 16.897 -17.987 1.00 73.43 C ATOM 263 CZ PHE A 15 6.197 17.411 -16.710 1.00 61.51 C ATOM 0 H PHE A 15 0.587 14.692 -17.810 1.00 51.34 H new ATOM 0 HA PHE A 15 1.944 17.139 -18.493 1.00 63.31 H new ATOM 0 HB2 PHE A 15 2.605 14.474 -17.731 1.00 30.33 H new ATOM 0 HB3 PHE A 15 3.293 14.710 -19.325 1.00 30.33 H new ATOM 0 HD1 PHE A 15 3.076 16.372 -15.984 1.00 10.04 H new ATOM 0 HD2 PHE A 15 5.345 15.797 -19.543 1.00 3.23 H new ATOM 0 HE1 PHE A 15 4.945 17.619 -14.990 1.00 61.31 H new ATOM 0 HE2 PHE A 15 7.217 17.043 -18.551 1.00 73.43 H new ATOM 0 HZ PHE A 15 7.018 17.961 -16.275 1.00 61.51 H new ATOM 273 N ARG A 16 0.812 15.146 -20.834 1.00 50.34 N ATOM 274 CA ARG A 16 0.562 15.033 -22.266 1.00 54.32 C ATOM 275 C ARG A 16 -0.006 16.336 -22.823 1.00 61.44 C ATOM 276 O ARG A 16 0.321 16.741 -23.938 1.00 24.31 O ATOM 277 CB ARG A 16 -0.405 13.882 -22.547 1.00 73.42 C ATOM 278 CG ARG A 16 0.255 12.513 -22.523 1.00 73.33 C ATOM 279 CD ARG A 16 0.434 11.956 -23.927 1.00 43.31 C ATOM 280 NE ARG A 16 1.694 11.232 -24.072 1.00 20.33 N ATOM 281 CZ ARG A 16 1.951 10.397 -25.072 1.00 71.34 C ATOM 282 NH1 ARG A 16 1.040 10.182 -26.012 1.00 1.42 N ATOM 283 NH2 ARG A 16 3.121 9.774 -25.135 1.00 42.40 N ATOM 0 H ARG A 16 0.362 14.426 -20.269 1.00 50.34 H new ATOM 0 HA ARG A 16 1.512 14.830 -22.760 1.00 54.32 H new ATOM 0 HB2 ARG A 16 -1.206 13.903 -21.808 1.00 73.42 H new ATOM 0 HB3 ARG A 16 -0.867 14.036 -23.522 1.00 73.42 H new ATOM 0 HG2 ARG A 16 1.226 12.584 -22.032 1.00 73.33 H new ATOM 0 HG3 ARG A 16 -0.351 11.826 -21.932 1.00 73.33 H new ATOM 0 HD2 ARG A 16 -0.396 11.289 -24.161 1.00 43.31 H new ATOM 0 HD3 ARG A 16 0.400 12.773 -24.648 1.00 43.31 H new ATOM 0 HE ARG A 16 2.416 11.376 -23.366 1.00 20.33 H new ATOM 0 HH11 ARG A 16 0.139 10.659 -25.968 1.00 1.42 H new ATOM 0 HH12 ARG A 16 1.240 9.540 -26.779 1.00 1.42 H new ATOM 0 HH21 ARG A 16 3.825 9.936 -24.415 1.00 42.40 H new ATOM 0 HH22 ARG A 16 3.317 9.133 -25.904 1.00 42.40 H new ATOM 297 N GLY A 17 -0.860 16.987 -22.039 1.00 24.30 N ATOM 298 CA GLY A 17 -1.460 18.235 -22.471 1.00 44.51 C ATOM 299 C GLY A 17 -0.426 19.307 -22.756 1.00 12.22 C ATOM 300 O GLY A 17 -0.707 20.281 -23.455 1.00 60.43 O ATOM 0 H GLY A 17 -1.147 16.672 -21.112 1.00 24.30 H new ATOM 0 HA2 GLY A 17 -2.053 18.058 -23.369 1.00 44.51 H new ATOM 0 HA3 GLY A 17 -2.145 18.591 -21.702 1.00 44.51 H new ATOM 304 N VAL A 18 0.773 19.130 -22.211 1.00 45.03 N ATOM 305 CA VAL A 18 1.853 20.090 -22.410 1.00 14.20 C ATOM 306 C VAL A 18 2.839 19.598 -23.463 1.00 40.11 C ATOM 307 O VAL A 18 3.292 20.367 -24.310 1.00 50.41 O ATOM 308 CB VAL A 18 2.612 20.360 -21.098 1.00 1.45 C ATOM 309 CG1 VAL A 18 3.603 21.500 -21.279 1.00 0.12 C ATOM 310 CG2 VAL A 18 1.636 20.666 -19.971 1.00 64.40 C ATOM 0 H VAL A 18 1.021 18.331 -21.628 1.00 45.03 H new ATOM 0 HA VAL A 18 1.393 21.017 -22.753 1.00 14.20 H new ATOM 0 HB VAL A 18 3.171 19.463 -20.831 1.00 1.45 H new ATOM 0 HG11 VAL A 18 4.130 21.676 -20.341 1.00 0.12 H new ATOM 0 HG12 VAL A 18 4.322 21.238 -22.055 1.00 0.12 H new ATOM 0 HG13 VAL A 18 3.068 22.404 -21.570 1.00 0.12 H new ATOM 0 HG21 VAL A 18 2.190 20.854 -19.051 1.00 64.40 H new ATOM 0 HG22 VAL A 18 1.049 21.547 -20.228 1.00 64.40 H new ATOM 0 HG23 VAL A 18 0.970 19.816 -19.826 1.00 64.40 H new ATOM 320 N GLN A 19 3.167 18.311 -23.404 1.00 12.45 N ATOM 321 CA GLN A 19 4.100 17.717 -24.353 1.00 23.32 C ATOM 322 C GLN A 19 3.411 17.419 -25.680 1.00 41.44 C ATOM 323 O GLN A 19 3.372 16.273 -26.128 1.00 74.34 O ATOM 324 CB GLN A 19 4.698 16.432 -23.776 1.00 10.20 C ATOM 325 CG GLN A 19 5.811 16.677 -22.770 1.00 13.44 C ATOM 326 CD GLN A 19 6.749 15.494 -22.637 1.00 34.12 C ATOM 327 OE1 GLN A 19 7.969 15.645 -22.691 1.00 44.35 O ATOM 328 NE2 GLN A 19 6.182 14.306 -22.461 1.00 30.11 N ATOM 0 H GLN A 19 2.800 17.660 -22.709 1.00 12.45 H new ATOM 0 HA GLN A 19 4.901 18.434 -24.533 1.00 23.32 H new ATOM 0 HB2 GLN A 19 3.906 15.856 -23.296 1.00 10.20 H new ATOM 0 HB3 GLN A 19 5.085 15.823 -24.593 1.00 10.20 H new ATOM 0 HG2 GLN A 19 6.381 17.556 -23.072 1.00 13.44 H new ATOM 0 HG3 GLN A 19 5.373 16.900 -21.797 1.00 13.44 H new ATOM 0 HE21 GLN A 19 5.166 14.227 -22.422 1.00 30.11 H new ATOM 0 HE22 GLN A 19 6.763 13.473 -22.365 1.00 30.11 H new ATOM 337 N LEU A 20 2.869 18.459 -26.305 1.00 72.44 N ATOM 338 CA LEU A 20 2.180 18.309 -27.583 1.00 2.12 C ATOM 339 C LEU A 20 1.786 19.668 -28.151 1.00 50.53 C ATOM 340 O LEU A 20 1.932 19.920 -29.348 1.00 60.31 O ATOM 341 CB LEU A 20 0.937 17.434 -27.415 1.00 31.21 C ATOM 342 CG LEU A 20 0.015 17.337 -28.631 1.00 61.11 C ATOM 343 CD1 LEU A 20 0.070 15.941 -29.233 1.00 0.33 C ATOM 344 CD2 LEU A 20 -1.413 17.699 -28.248 1.00 65.13 C ATOM 0 H LEU A 20 2.893 19.414 -25.948 1.00 72.44 H new ATOM 0 HA LEU A 20 2.864 17.828 -28.282 1.00 2.12 H new ATOM 0 HB2 LEU A 20 1.259 16.428 -27.147 1.00 31.21 H new ATOM 0 HB3 LEU A 20 0.358 17.818 -26.575 1.00 31.21 H new ATOM 0 HG LEU A 20 0.360 18.048 -29.382 1.00 61.11 H new ATOM 0 HD11 LEU A 20 -0.592 15.891 -30.097 1.00 0.33 H new ATOM 0 HD12 LEU A 20 1.091 15.719 -29.545 1.00 0.33 H new ATOM 0 HD13 LEU A 20 -0.249 15.211 -28.489 1.00 0.33 H new ATOM 0 HD21 LEU A 20 -2.055 17.625 -29.126 1.00 65.13 H new ATOM 0 HD22 LEU A 20 -1.768 17.013 -27.479 1.00 65.13 H new ATOM 0 HD23 LEU A 20 -1.439 18.719 -27.865 1.00 65.13 H new ATOM 356 N THR A 21 1.287 20.545 -27.285 1.00 20.43 N ATOM 357 CA THR A 21 0.873 21.879 -27.700 1.00 31.13 C ATOM 358 C THR A 21 2.076 22.736 -28.076 1.00 1.04 C ATOM 359 O THR A 21 1.964 23.662 -28.879 1.00 41.12 O ATOM 360 CB THR A 21 0.077 22.591 -26.590 1.00 33.44 C ATOM 361 OG1 THR A 21 -0.867 21.685 -26.006 1.00 3.20 O ATOM 362 CG2 THR A 21 -0.653 23.806 -27.141 1.00 74.24 C ATOM 0 H THR A 21 1.160 20.355 -26.291 1.00 20.43 H new ATOM 0 HA THR A 21 0.233 21.754 -28.573 1.00 31.13 H new ATOM 0 HB THR A 21 0.780 22.925 -25.827 1.00 33.44 H new ATOM 0 HG1 THR A 21 -0.530 21.375 -25.140 1.00 3.20 H new ATOM 0 HG21 THR A 21 -1.208 24.292 -26.338 1.00 74.24 H new ATOM 0 HG22 THR A 21 0.070 24.507 -27.558 1.00 74.24 H new ATOM 0 HG23 THR A 21 -1.345 23.491 -27.922 1.00 74.24 H new ATOM 370 N TYR A 22 3.226 22.422 -27.491 1.00 24.55 N ATOM 371 CA TYR A 22 4.451 23.165 -27.763 1.00 71.42 C ATOM 372 C TYR A 22 5.510 22.260 -28.385 1.00 24.45 C ATOM 373 O TYR A 22 6.483 22.736 -28.969 1.00 22.25 O ATOM 374 CB TYR A 22 4.990 23.790 -26.476 1.00 10.42 C ATOM 375 CG TYR A 22 5.910 24.967 -26.713 1.00 71.34 C ATOM 376 CD1 TYR A 22 5.544 25.997 -27.571 1.00 2.44 C ATOM 377 CD2 TYR A 22 7.145 25.047 -26.082 1.00 13.02 C ATOM 378 CE1 TYR A 22 6.382 27.074 -27.791 1.00 74.23 C ATOM 379 CE2 TYR A 22 7.988 26.120 -26.295 1.00 52.24 C ATOM 380 CZ TYR A 22 7.602 27.131 -27.151 1.00 70.11 C ATOM 381 OH TYR A 22 8.440 28.201 -27.368 1.00 34.03 O ATOM 0 H TYR A 22 3.336 21.657 -26.825 1.00 24.55 H new ATOM 0 HA TYR A 22 4.215 23.958 -28.472 1.00 71.42 H new ATOM 0 HB2 TYR A 22 4.151 24.114 -25.860 1.00 10.42 H new ATOM 0 HB3 TYR A 22 5.526 23.029 -25.909 1.00 10.42 H new ATOM 0 HD1 TYR A 22 4.589 25.955 -28.074 1.00 2.44 H new ATOM 0 HD2 TYR A 22 7.451 24.256 -25.413 1.00 13.02 H new ATOM 0 HE1 TYR A 22 6.083 27.867 -28.461 1.00 74.23 H new ATOM 0 HE2 TYR A 22 8.944 26.167 -25.794 1.00 52.24 H new ATOM 0 HH TYR A 22 9.258 28.088 -26.841 1.00 34.03 H new ATOM 391 N GLU A 23 5.313 20.952 -28.254 1.00 34.52 N ATOM 392 CA GLU A 23 6.251 19.979 -28.802 1.00 52.20 C ATOM 393 C GLU A 23 6.016 19.779 -30.297 1.00 12.25 C ATOM 394 O GLU A 23 6.943 19.471 -31.046 1.00 51.45 O ATOM 395 CB GLU A 23 6.119 18.642 -28.070 1.00 63.24 C ATOM 396 CG GLU A 23 6.449 18.723 -26.589 1.00 50.24 C ATOM 397 CD GLU A 23 7.939 18.826 -26.328 1.00 41.23 C ATOM 398 OE1 GLU A 23 8.723 18.310 -27.151 1.00 44.04 O ATOM 399 OE2 GLU A 23 8.321 19.424 -25.300 1.00 74.20 O ATOM 0 H GLU A 23 4.512 20.542 -27.773 1.00 34.52 H new ATOM 0 HA GLU A 23 7.260 20.365 -28.659 1.00 52.20 H new ATOM 0 HB2 GLU A 23 5.100 18.273 -28.187 1.00 63.24 H new ATOM 0 HB3 GLU A 23 6.778 17.913 -28.541 1.00 63.24 H new ATOM 0 HG2 GLU A 23 5.947 19.588 -26.156 1.00 50.24 H new ATOM 0 HG3 GLU A 23 6.056 17.841 -26.084 1.00 50.24 H new ATOM 406 N HIS A 24 4.769 19.956 -30.722 1.00 60.34 N ATOM 407 CA HIS A 24 4.411 19.795 -32.127 1.00 60.22 C ATOM 408 C HIS A 24 5.331 20.622 -33.020 1.00 71.34 C ATOM 409 O HIS A 24 5.595 20.256 -34.167 1.00 14.34 O ATOM 410 CB HIS A 24 2.956 20.205 -32.355 1.00 11.33 C ATOM 411 CG HIS A 24 2.733 21.685 -32.285 1.00 31.30 C ATOM 412 ND1 HIS A 24 2.098 22.398 -33.280 1.00 30.22 N ATOM 413 CD2 HIS A 24 3.063 22.586 -31.330 1.00 70.43 C ATOM 414 CE1 HIS A 24 2.049 23.674 -32.941 1.00 33.31 C ATOM 415 NE2 HIS A 24 2.627 23.814 -31.762 1.00 1.32 N ATOM 0 H HIS A 24 3.990 20.211 -30.114 1.00 60.34 H new ATOM 0 HA HIS A 24 4.529 18.743 -32.388 1.00 60.22 H new ATOM 0 HB2 HIS A 24 2.634 19.843 -33.331 1.00 11.33 H new ATOM 0 HB3 HIS A 24 2.328 19.716 -31.610 1.00 11.33 H new ATOM 0 HD2 HIS A 24 3.574 22.378 -30.402 1.00 70.43 H new ATOM 0 HE1 HIS A 24 1.611 24.467 -33.528 1.00 33.31 H new ATOM 0 HE2 HIS A 24 2.732 24.692 -31.254 1.00 1.32 H new ATOM 423 N THR A 25 5.817 21.739 -32.489 1.00 15.24 N ATOM 424 CA THR A 25 6.705 22.619 -33.238 1.00 31.14 C ATOM 425 C THR A 25 7.663 23.355 -32.307 1.00 75.34 C ATOM 426 O THR A 25 7.386 24.473 -31.875 1.00 11.10 O ATOM 427 CB THR A 25 5.911 23.652 -34.060 1.00 32.44 C ATOM 428 OG1 THR A 25 5.112 24.461 -33.189 1.00 44.23 O ATOM 429 CG2 THR A 25 5.018 22.961 -35.079 1.00 34.41 C ATOM 0 H THR A 25 5.610 22.056 -31.542 1.00 15.24 H new ATOM 0 HA THR A 25 7.276 21.987 -33.918 1.00 31.14 H new ATOM 0 HB THR A 25 6.622 24.284 -34.592 1.00 32.44 H new ATOM 0 HG1 THR A 25 5.650 24.743 -32.419 1.00 44.23 H new ATOM 0 HG21 THR A 25 4.467 23.710 -35.648 1.00 34.41 H new ATOM 0 HG22 THR A 25 5.631 22.369 -35.758 1.00 34.41 H new ATOM 0 HG23 THR A 25 4.314 22.308 -34.563 1.00 34.41 H new ATOM 437 N MET A 26 8.790 22.720 -32.004 1.00 20.11 N ATOM 438 CA MET A 26 9.790 23.316 -31.126 1.00 11.52 C ATOM 439 C MET A 26 11.190 23.159 -31.710 1.00 60.21 C ATOM 440 O MET A 26 11.786 24.124 -32.190 1.00 53.22 O ATOM 441 CB MET A 26 9.729 22.675 -29.738 1.00 55.40 C ATOM 442 CG MET A 26 9.229 23.617 -28.655 1.00 14.50 C ATOM 443 SD MET A 26 10.555 24.583 -27.907 1.00 63.14 S ATOM 444 CE MET A 26 10.624 25.983 -29.022 1.00 3.42 C ATOM 0 H MET A 26 9.034 21.793 -32.353 1.00 20.11 H new ATOM 0 HA MET A 26 9.570 24.380 -31.037 1.00 11.52 H new ATOM 0 HB2 MET A 26 9.077 21.802 -29.778 1.00 55.40 H new ATOM 0 HB3 MET A 26 10.723 22.318 -29.467 1.00 55.40 H new ATOM 0 HG2 MET A 26 8.488 24.293 -29.081 1.00 14.50 H new ATOM 0 HG3 MET A 26 8.725 23.039 -27.881 1.00 14.50 H new ATOM 0 HE1 MET A 26 11.150 26.807 -28.540 1.00 3.42 H new ATOM 0 HE2 MET A 26 11.153 25.698 -29.932 1.00 3.42 H new ATOM 0 HE3 MET A 26 9.611 26.297 -29.274 1.00 3.42 H new ATOM 454 N LEU A 27 11.710 21.937 -31.666 1.00 44.42 N ATOM 455 CA LEU A 27 13.041 21.653 -32.191 1.00 45.43 C ATOM 456 C LEU A 27 12.961 20.755 -33.421 1.00 64.50 C ATOM 457 O LEU A 27 13.912 20.042 -33.743 1.00 52.21 O ATOM 458 CB LEU A 27 13.905 20.991 -31.116 1.00 74.44 C ATOM 459 CG LEU A 27 13.359 19.690 -30.525 1.00 64.04 C ATOM 460 CD1 LEU A 27 14.066 18.489 -31.135 1.00 1.20 C ATOM 461 CD2 LEU A 27 13.510 19.688 -29.011 1.00 62.22 C ATOM 0 H LEU A 27 11.230 21.127 -31.272 1.00 44.42 H new ATOM 0 HA LEU A 27 13.498 22.598 -32.484 1.00 45.43 H new ATOM 0 HB2 LEU A 27 14.888 20.789 -31.541 1.00 74.44 H new ATOM 0 HB3 LEU A 27 14.049 21.704 -30.304 1.00 74.44 H new ATOM 0 HG LEU A 27 12.298 19.621 -30.764 1.00 64.04 H new ATOM 0 HD11 LEU A 27 13.665 17.572 -30.703 1.00 1.20 H new ATOM 0 HD12 LEU A 27 13.906 18.482 -32.213 1.00 1.20 H new ATOM 0 HD13 LEU A 27 15.134 18.551 -30.927 1.00 1.20 H new ATOM 0 HD21 LEU A 27 13.116 18.755 -28.607 1.00 62.22 H new ATOM 0 HD22 LEU A 27 14.564 19.780 -28.750 1.00 62.22 H new ATOM 0 HD23 LEU A 27 12.957 20.528 -28.589 1.00 62.22 H new ATOM 473 N GLN A 28 11.822 20.795 -34.104 1.00 41.43 N ATOM 474 CA GLN A 28 11.619 19.985 -35.300 1.00 3.34 C ATOM 475 C GLN A 28 11.463 20.867 -36.534 1.00 71.34 C ATOM 476 O GLN A 28 10.899 20.445 -37.544 1.00 75.01 O ATOM 477 CB GLN A 28 10.387 19.095 -35.135 1.00 33.43 C ATOM 478 CG GLN A 28 10.692 17.743 -34.510 1.00 20.12 C ATOM 479 CD GLN A 28 9.440 16.946 -34.202 1.00 73.25 C ATOM 480 OE1 GLN A 28 8.801 16.399 -35.102 1.00 44.15 O ATOM 481 NE2 GLN A 28 9.081 16.875 -32.926 1.00 0.11 N ATOM 0 H GLN A 28 11.025 21.379 -33.850 1.00 41.43 H new ATOM 0 HA GLN A 28 12.498 19.355 -35.436 1.00 3.34 H new ATOM 0 HB2 GLN A 28 9.654 19.614 -34.518 1.00 33.43 H new ATOM 0 HB3 GLN A 28 9.928 18.939 -36.111 1.00 33.43 H new ATOM 0 HG2 GLN A 28 11.326 17.169 -35.186 1.00 20.12 H new ATOM 0 HG3 GLN A 28 11.259 17.892 -33.591 1.00 20.12 H new ATOM 0 HE21 GLN A 28 9.639 17.343 -32.212 1.00 0.11 H new ATOM 0 HE22 GLN A 28 8.247 16.352 -32.659 1.00 0.11 H new