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= -1.54 X(o=-0.39,f=-0.4) USER MOD Set 1.2: A 25 THR OG1 : rot 54:sc= 1.14 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 -116:sc= 1.27 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 152:sc= -0.193 (180deg=-0.631) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 211 N TYR A 12 0.949 10.245 -17.325 1.00 61.10 N ATOM 212 CA TYR A 12 0.064 9.891 -18.428 1.00 60.33 C ATOM 213 C TYR A 12 -1.223 10.708 -18.378 1.00 34.32 C ATOM 214 O TYR A 12 -2.273 10.262 -18.841 1.00 13.11 O ATOM 215 CB TYR A 12 -0.264 8.397 -18.387 1.00 14.40 C ATOM 216 CG TYR A 12 -0.138 7.712 -19.729 1.00 3.12 C ATOM 217 CD1 TYR A 12 -0.959 8.067 -20.792 1.00 43.02 C ATOM 218 CD2 TYR A 12 0.802 6.709 -19.933 1.00 40.52 C ATOM 219 CE1 TYR A 12 -0.847 7.443 -22.020 1.00 12.31 C ATOM 220 CE2 TYR A 12 0.922 6.081 -21.158 1.00 13.43 C ATOM 221 CZ TYR A 12 0.095 6.452 -22.198 1.00 32.42 C ATOM 222 OH TYR A 12 0.210 5.827 -23.419 1.00 11.43 O ATOM 0 HA TYR A 12 0.580 10.117 -19.361 1.00 60.33 H new ATOM 0 HB2 TYR A 12 0.400 7.907 -17.675 1.00 14.40 H new ATOM 0 HB3 TYR A 12 -1.281 8.267 -18.016 1.00 14.40 H new ATOM 0 HD1 TYR A 12 -1.697 8.844 -20.656 1.00 43.02 H new ATOM 0 HD2 TYR A 12 1.450 6.415 -19.120 1.00 40.52 H new ATOM 0 HE1 TYR A 12 -1.494 7.730 -22.836 1.00 12.31 H new ATOM 0 HE2 TYR A 12 1.659 5.304 -21.300 1.00 13.43 H new ATOM 0 HH TYR A 12 0.922 5.154 -23.376 1.00 11.43 H new ATOM 232 N SER A 13 -1.134 11.907 -17.812 1.00 44.10 N ATOM 233 CA SER A 13 -2.291 12.787 -17.697 1.00 61.32 C ATOM 234 C SER A 13 -1.886 14.146 -17.135 1.00 54.23 C ATOM 235 O SER A 13 -2.630 14.761 -16.372 1.00 35.23 O ATOM 236 CB SER A 13 -3.356 12.149 -16.803 1.00 50.11 C ATOM 237 OG SER A 13 -4.659 12.513 -17.223 1.00 54.33 O ATOM 0 H SER A 13 -0.272 12.292 -17.426 1.00 44.10 H new ATOM 0 HA SER A 13 -2.705 12.935 -18.694 1.00 61.32 H new ATOM 0 HB2 SER A 13 -3.253 11.064 -16.827 1.00 50.11 H new ATOM 0 HB3 SER A 13 -3.203 12.461 -15.770 1.00 50.11 H new ATOM 0 HG SER A 13 -5.321 12.091 -16.637 1.00 54.33 H new ATOM 243 N ALA A 14 -0.701 14.609 -17.519 1.00 54.33 N ATOM 244 CA ALA A 14 -0.198 15.896 -17.056 1.00 45.33 C ATOM 245 C ALA A 14 0.913 16.410 -17.966 1.00 3.42 C ATOM 246 O ALA A 14 0.936 17.586 -18.331 1.00 63.10 O ATOM 247 CB ALA A 14 0.301 15.783 -15.623 1.00 51.32 C ATOM 0 H ALA A 14 -0.072 14.112 -18.149 1.00 54.33 H new ATOM 0 HA ALA A 14 -1.019 16.612 -17.088 1.00 45.33 H new ATOM 0 HB1 ALA A 14 0.674 16.752 -15.290 1.00 51.32 H new ATOM 0 HB2 ALA A 14 -0.518 15.468 -14.976 1.00 51.32 H new ATOM 0 HB3 ALA A 14 1.105 15.049 -15.575 1.00 51.32 H new ATOM 253 N PHE A 15 1.834 15.523 -18.328 1.00 33.33 N ATOM 254 CA PHE A 15 2.949 15.887 -19.194 1.00 11.55 C ATOM 255 C PHE A 15 2.579 15.707 -20.663 1.00 34.23 C ATOM 256 O PHE A 15 3.083 16.417 -21.533 1.00 20.31 O ATOM 257 CB PHE A 15 4.180 15.043 -18.859 1.00 31.45 C ATOM 258 CG PHE A 15 5.004 15.603 -17.735 1.00 41.41 C ATOM 259 CD1 PHE A 15 5.892 16.642 -17.962 1.00 4.43 C ATOM 260 CD2 PHE A 15 4.890 15.092 -16.452 1.00 64.05 C ATOM 261 CE1 PHE A 15 6.653 17.160 -16.930 1.00 34.41 C ATOM 262 CE2 PHE A 15 5.648 15.605 -15.416 1.00 53.54 C ATOM 263 CZ PHE A 15 6.529 16.641 -15.655 1.00 42.45 C ATOM 0 H PHE A 15 1.830 14.546 -18.035 1.00 33.33 H new ATOM 0 HA PHE A 15 3.181 16.938 -19.023 1.00 11.55 H new ATOM 0 HB2 PHE A 15 3.859 14.035 -18.596 1.00 31.45 H new ATOM 0 HB3 PHE A 15 4.804 14.957 -19.748 1.00 31.45 H new ATOM 0 HD1 PHE A 15 5.991 17.052 -18.956 1.00 4.43 H new ATOM 0 HD2 PHE A 15 4.201 14.283 -16.259 1.00 64.05 H new ATOM 0 HE1 PHE A 15 7.343 17.969 -17.120 1.00 34.41 H new ATOM 0 HE2 PHE A 15 5.551 15.196 -14.421 1.00 53.54 H new ATOM 0 HZ PHE A 15 7.120 17.045 -14.847 1.00 42.45 H new ATOM 273 N ARG A 16 1.695 14.751 -20.931 1.00 13.23 N ATOM 274 CA ARG A 16 1.258 14.475 -22.294 1.00 13.21 C ATOM 275 C ARG A 16 0.569 15.694 -22.901 1.00 72.23 C ATOM 276 O ARG A 16 0.690 15.956 -24.097 1.00 40.31 O ATOM 277 CB ARG A 16 0.308 13.276 -22.315 1.00 0.02 C ATOM 278 CG ARG A 16 0.998 11.948 -22.050 1.00 21.13 C ATOM 279 CD ARG A 16 1.541 11.337 -23.332 1.00 22.31 C ATOM 280 NE ARG A 16 0.575 10.442 -23.964 1.00 22.14 N ATOM 281 CZ ARG A 16 0.891 9.578 -24.922 1.00 40.33 C ATOM 282 NH1 ARG A 16 2.141 9.493 -25.357 1.00 13.01 N ATOM 283 NH2 ARG A 16 -0.044 8.797 -25.448 1.00 12.32 N ATOM 0 H ARG A 16 1.268 14.155 -20.222 1.00 13.23 H new ATOM 0 HA ARG A 16 2.139 14.242 -22.891 1.00 13.21 H new ATOM 0 HB2 ARG A 16 -0.471 13.427 -21.567 1.00 0.02 H new ATOM 0 HB3 ARG A 16 -0.186 13.232 -23.285 1.00 0.02 H new ATOM 0 HG2 ARG A 16 1.814 12.095 -21.342 1.00 21.13 H new ATOM 0 HG3 ARG A 16 0.294 11.257 -21.586 1.00 21.13 H new ATOM 0 HD2 ARG A 16 1.808 12.132 -24.028 1.00 22.31 H new ATOM 0 HD3 ARG A 16 2.456 10.786 -23.112 1.00 22.31 H new ATOM 0 HE ARG A 16 -0.395 10.483 -23.653 1.00 22.14 H new ATOM 0 HH11 ARG A 16 2.862 10.092 -24.956 1.00 13.01 H new ATOM 0 HH12 ARG A 16 2.381 8.829 -26.093 1.00 13.01 H new ATOM 0 HH21 ARG A 16 -1.007 8.860 -25.117 1.00 12.32 H new ATOM 0 HH22 ARG A 16 0.200 8.134 -26.184 1.00 12.32 H new ATOM 297 N GLY A 17 -0.155 16.435 -22.068 1.00 33.32 N ATOM 298 CA GLY A 17 -0.853 17.616 -22.541 1.00 33.12 C ATOM 299 C GLY A 17 0.096 18.705 -23.000 1.00 53.02 C ATOM 300 O GLY A 17 -0.292 19.600 -23.751 1.00 0.52 O ATOM 0 H GLY A 17 -0.271 16.238 -21.074 1.00 33.32 H new ATOM 0 HA2 GLY A 17 -1.510 17.340 -23.365 1.00 33.12 H new ATOM 0 HA3 GLY A 17 -1.487 18.003 -21.744 1.00 33.12 H new ATOM 304 N VAL A 18 1.343 18.631 -22.547 1.00 63.54 N ATOM 305 CA VAL A 18 2.351 19.618 -22.916 1.00 14.10 C ATOM 306 C VAL A 18 3.265 19.087 -24.014 1.00 71.12 C ATOM 307 O VAL A 18 3.554 19.785 -24.986 1.00 33.13 O ATOM 308 CB VAL A 18 3.207 20.026 -21.703 1.00 21.14 C ATOM 309 CG1 VAL A 18 4.120 21.189 -22.060 1.00 12.12 C ATOM 310 CG2 VAL A 18 2.319 20.378 -20.519 1.00 4.15 C ATOM 0 H VAL A 18 1.680 17.897 -21.923 1.00 63.54 H new ATOM 0 HA VAL A 18 1.816 20.493 -23.285 1.00 14.10 H new ATOM 0 HB VAL A 18 3.832 19.179 -21.420 1.00 21.14 H new ATOM 0 HG11 VAL A 18 4.717 21.463 -21.190 1.00 12.12 H new ATOM 0 HG12 VAL A 18 4.781 20.896 -22.876 1.00 12.12 H new ATOM 0 HG13 VAL A 18 3.517 22.043 -22.370 1.00 12.12 H new ATOM 0 HG21 VAL A 18 2.940 20.664 -19.670 1.00 4.15 H new ATOM 0 HG22 VAL A 18 1.667 21.209 -20.788 1.00 4.15 H new ATOM 0 HG23 VAL A 18 1.712 19.513 -20.249 1.00 4.15 H new ATOM 320 N GLN A 19 3.717 17.847 -23.853 1.00 15.45 N ATOM 321 CA GLN A 19 4.599 17.223 -24.831 1.00 32.30 C ATOM 322 C GLN A 19 3.810 16.735 -26.042 1.00 22.54 C ATOM 323 O GLN A 19 3.810 15.544 -26.357 1.00 31.33 O ATOM 324 CB GLN A 19 5.355 16.055 -24.195 1.00 73.30 C ATOM 325 CG GLN A 19 6.537 15.574 -25.020 1.00 62.24 C ATOM 326 CD GLN A 19 6.880 14.121 -24.758 1.00 33.42 C ATOM 327 OE1 GLN A 19 7.241 13.748 -23.641 1.00 71.11 O ATOM 328 NE2 GLN A 19 6.768 13.290 -25.788 1.00 11.20 N ATOM 0 H GLN A 19 3.487 17.255 -23.055 1.00 15.45 H new ATOM 0 HA GLN A 19 5.317 17.972 -25.166 1.00 32.30 H new ATOM 0 HB2 GLN A 19 5.709 16.356 -23.209 1.00 73.30 H new ATOM 0 HB3 GLN A 19 4.665 15.225 -24.046 1.00 73.30 H new ATOM 0 HG2 GLN A 19 6.313 15.705 -26.079 1.00 62.24 H new ATOM 0 HG3 GLN A 19 7.406 16.194 -24.799 1.00 62.24 H new ATOM 0 HE21 GLN A 19 6.465 13.642 -26.696 1.00 11.20 H new ATOM 0 HE22 GLN A 19 6.985 12.300 -25.671 1.00 11.20 H new ATOM 337 N LEU A 20 3.139 17.661 -26.717 1.00 31.12 N ATOM 338 CA LEU A 20 2.345 17.325 -27.894 1.00 1.03 C ATOM 339 C LEU A 20 1.696 18.572 -28.487 1.00 31.45 C ATOM 340 O LEU A 20 1.550 18.690 -29.704 1.00 14.24 O ATOM 341 CB LEU A 20 1.270 16.299 -27.532 1.00 53.01 C ATOM 342 CG LEU A 20 0.150 16.111 -28.556 1.00 60.13 C ATOM 343 CD1 LEU A 20 0.020 14.645 -28.941 1.00 54.44 C ATOM 344 CD2 LEU A 20 -1.168 16.640 -28.009 1.00 62.31 C ATOM 0 H LEU A 20 3.129 18.651 -26.470 1.00 31.12 H new ATOM 0 HA LEU A 20 3.012 16.895 -28.641 1.00 1.03 H new ATOM 0 HB2 LEU A 20 1.755 15.336 -27.372 1.00 53.01 H new ATOM 0 HB3 LEU A 20 0.822 16.592 -26.583 1.00 53.01 H new ATOM 0 HG LEU A 20 0.403 16.680 -29.451 1.00 60.13 H new ATOM 0 HD11 LEU A 20 -0.782 14.530 -29.670 1.00 54.44 H new ATOM 0 HD12 LEU A 20 0.958 14.298 -29.375 1.00 54.44 H new ATOM 0 HD13 LEU A 20 -0.209 14.055 -28.054 1.00 54.44 H new ATOM 0 HD21 LEU A 20 -1.953 16.498 -28.751 1.00 62.31 H new ATOM 0 HD22 LEU A 20 -1.427 16.100 -27.099 1.00 62.31 H new ATOM 0 HD23 LEU A 20 -1.069 17.702 -27.785 1.00 62.31 H new ATOM 356 N THR A 21 1.309 19.501 -27.618 1.00 45.33 N ATOM 357 CA THR A 21 0.677 20.739 -28.055 1.00 41.53 C ATOM 358 C THR A 21 1.711 21.840 -28.266 1.00 73.15 C ATOM 359 O THR A 21 1.470 22.798 -29.001 1.00 42.13 O ATOM 360 CB THR A 21 -0.372 21.225 -27.037 1.00 24.43 C ATOM 361 OG1 THR A 21 0.197 21.251 -25.723 1.00 30.22 O ATOM 362 CG2 THR A 21 -1.595 20.320 -27.047 1.00 50.55 C ATOM 0 H THR A 21 1.422 19.419 -26.608 1.00 45.33 H new ATOM 0 HA THR A 21 0.181 20.523 -29.001 1.00 41.53 H new ATOM 0 HB THR A 21 -0.682 22.231 -27.319 1.00 24.43 H new ATOM 0 HG1 THR A 21 -0.271 20.608 -25.151 1.00 30.22 H new ATOM 0 HG21 THR A 21 -2.322 20.683 -26.320 1.00 50.55 H new ATOM 0 HG22 THR A 21 -2.042 20.324 -28.041 1.00 50.55 H new ATOM 0 HG23 THR A 21 -1.298 19.304 -26.787 1.00 50.55 H new ATOM 370 N TYR A 22 2.861 21.696 -27.619 1.00 4.33 N ATOM 371 CA TYR A 22 3.932 22.680 -27.735 1.00 33.34 C ATOM 372 C TYR A 22 5.220 22.028 -28.228 1.00 74.33 C ATOM 373 O TYR A 22 6.293 22.626 -28.167 1.00 61.15 O ATOM 374 CB TYR A 22 4.176 23.360 -26.387 1.00 14.24 C ATOM 375 CG TYR A 22 4.327 24.861 -26.485 1.00 12.43 C ATOM 376 CD1 TYR A 22 3.271 25.660 -26.907 1.00 64.25 C ATOM 377 CD2 TYR A 22 5.525 25.482 -26.154 1.00 25.55 C ATOM 378 CE1 TYR A 22 3.406 27.032 -26.999 1.00 74.43 C ATOM 379 CE2 TYR A 22 5.668 26.853 -26.241 1.00 23.21 C ATOM 380 CZ TYR A 22 4.606 27.623 -26.665 1.00 13.42 C ATOM 381 OH TYR A 22 4.743 28.990 -26.754 1.00 30.25 O ATOM 0 H TYR A 22 3.077 20.908 -27.009 1.00 4.33 H new ATOM 0 HA TYR A 22 3.624 23.430 -28.463 1.00 33.34 H new ATOM 0 HB2 TYR A 22 3.347 23.130 -25.718 1.00 14.24 H new ATOM 0 HB3 TYR A 22 5.076 22.941 -25.936 1.00 14.24 H new ATOM 0 HD1 TYR A 22 2.329 25.201 -27.167 1.00 64.25 H new ATOM 0 HD2 TYR A 22 6.360 24.882 -25.823 1.00 25.55 H new ATOM 0 HE1 TYR A 22 2.576 27.638 -27.331 1.00 74.43 H new ATOM 0 HE2 TYR A 22 6.606 27.319 -25.978 1.00 23.21 H new ATOM 0 HH TYR A 22 5.649 29.246 -26.482 1.00 30.25 H new ATOM 391 N GLU A 23 5.102 20.797 -28.718 1.00 4.24 N ATOM 392 CA GLU A 23 6.257 20.063 -29.222 1.00 1.32 C ATOM 393 C GLU A 23 6.121 19.797 -30.718 1.00 62.32 C ATOM 394 O GLU A 23 7.117 19.641 -31.425 1.00 63.54 O ATOM 395 CB GLU A 23 6.417 18.741 -28.469 1.00 71.55 C ATOM 396 CG GLU A 23 7.119 18.883 -27.130 1.00 0.44 C ATOM 397 CD GLU A 23 8.630 18.840 -27.255 1.00 14.00 C ATOM 398 OE1 GLU A 23 9.181 17.728 -27.389 1.00 24.43 O ATOM 399 OE2 GLU A 23 9.260 19.917 -27.219 1.00 54.41 O ATOM 0 H GLU A 23 4.220 20.288 -28.776 1.00 4.24 H new ATOM 0 HA GLU A 23 7.144 20.675 -29.059 1.00 1.32 H new ATOM 0 HB2 GLU A 23 5.432 18.303 -28.308 1.00 71.55 H new ATOM 0 HB3 GLU A 23 6.978 18.044 -29.091 1.00 71.55 H new ATOM 0 HG2 GLU A 23 6.823 19.825 -26.667 1.00 0.44 H new ATOM 0 HG3 GLU A 23 6.790 18.084 -26.465 1.00 0.44 H new ATOM 406 N HIS A 24 4.881 19.745 -31.194 1.00 41.40 N ATOM 407 CA HIS A 24 4.614 19.498 -32.606 1.00 73.34 C ATOM 408 C HIS A 24 5.411 20.456 -33.486 1.00 73.14 C ATOM 409 O HIS A 24 5.913 20.073 -34.544 1.00 11.32 O ATOM 410 CB HIS A 24 3.120 19.643 -32.897 1.00 73.54 C ATOM 411 CG HIS A 24 2.584 21.012 -32.614 1.00 3.30 C ATOM 412 ND1 HIS A 24 1.984 21.799 -33.574 1.00 43.41 N ATOM 413 CD2 HIS A 24 2.560 21.734 -31.469 1.00 34.31 C ATOM 414 CE1 HIS A 24 1.615 22.946 -33.032 1.00 43.35 C ATOM 415 NE2 HIS A 24 1.952 22.932 -31.755 1.00 65.35 N ATOM 0 H HIS A 24 4.046 19.871 -30.622 1.00 41.40 H new ATOM 0 HA HIS A 24 4.924 18.479 -32.836 1.00 73.34 H new ATOM 0 HB2 HIS A 24 2.937 19.400 -33.944 1.00 73.54 H new ATOM 0 HB3 HIS A 24 2.570 18.916 -32.300 1.00 73.54 H new ATOM 0 HD2 HIS A 24 2.947 21.425 -30.509 1.00 34.31 H new ATOM 0 HE1 HIS A 24 1.121 23.758 -33.546 1.00 43.35 H new ATOM 0 HE2 HIS A 24 1.788 23.688 -31.090 1.00 65.35 H new ATOM 423 N THR A 25 5.523 21.704 -33.043 1.00 54.55 N ATOM 424 CA THR A 25 6.256 22.718 -33.791 1.00 63.21 C ATOM 425 C THR A 25 6.856 23.763 -32.858 1.00 13.35 C ATOM 426 O THR A 25 6.228 24.781 -32.566 1.00 44.12 O ATOM 427 CB THR A 25 5.351 23.423 -34.819 1.00 63.41 C ATOM 428 OG1 THR A 25 4.295 24.117 -34.147 1.00 34.01 O ATOM 429 CG2 THR A 25 4.762 22.419 -35.799 1.00 45.44 C ATOM 0 H THR A 25 5.115 22.037 -32.169 1.00 54.55 H new ATOM 0 HA THR A 25 7.058 22.202 -34.319 1.00 63.21 H new ATOM 0 HB THR A 25 5.958 24.137 -35.375 1.00 63.41 H new ATOM 0 HG1 THR A 25 4.675 24.715 -33.470 1.00 34.01 H new ATOM 0 HG21 THR A 25 4.127 22.940 -36.515 1.00 45.44 H new ATOM 0 HG22 THR A 25 5.568 21.913 -36.330 1.00 45.44 H new ATOM 0 HG23 THR A 25 4.169 21.684 -35.255 1.00 45.44 H new ATOM 437 N MET A 26 8.074 23.505 -32.392 1.00 55.51 N ATOM 438 CA MET A 26 8.758 24.427 -31.492 1.00 62.45 C ATOM 439 C MET A 26 10.263 24.416 -31.745 1.00 35.31 C ATOM 440 O MET A 26 10.810 25.349 -32.333 1.00 4.31 O ATOM 441 CB MET A 26 8.471 24.058 -30.036 1.00 1.34 C ATOM 442 CG MET A 26 7.548 25.039 -29.331 1.00 51.23 C ATOM 443 SD MET A 26 8.263 26.688 -29.192 1.00 3.44 S ATOM 444 CE MET A 26 7.231 27.603 -30.334 1.00 15.32 C ATOM 0 H MET A 26 8.607 22.666 -32.622 1.00 55.51 H new ATOM 0 HA MET A 26 8.382 25.432 -31.685 1.00 62.45 H new ATOM 0 HB2 MET A 26 8.025 23.064 -30.003 1.00 1.34 H new ATOM 0 HB3 MET A 26 9.413 24.003 -29.491 1.00 1.34 H new ATOM 0 HG2 MET A 26 6.606 25.101 -29.875 1.00 51.23 H new ATOM 0 HG3 MET A 26 7.317 24.662 -28.335 1.00 51.23 H new ATOM 0 HE1 MET A 26 7.183 28.647 -30.024 1.00 15.32 H new ATOM 0 HE2 MET A 26 7.654 27.541 -31.337 1.00 15.32 H new ATOM 0 HE3 MET A 26 6.227 27.179 -30.337 1.00 15.32 H new ATOM 454 N LEU A 27 10.925 23.355 -31.297 1.00 43.21 N ATOM 455 CA LEU A 27 12.367 23.223 -31.474 1.00 43.14 C ATOM 456 C LEU A 27 12.691 22.189 -32.548 1.00 4.20 C ATOM 457 O LEU A 27 13.773 21.602 -32.550 1.00 71.13 O ATOM 458 CB LEU A 27 13.029 22.828 -30.153 1.00 44.03 C ATOM 459 CG LEU A 27 14.199 23.703 -29.700 1.00 53.14 C ATOM 460 CD1 LEU A 27 15.346 23.618 -30.696 1.00 14.35 C ATOM 461 CD2 LEU A 27 13.748 25.146 -29.525 1.00 2.02 C ATOM 0 H LEU A 27 10.487 22.574 -30.809 1.00 43.21 H new ATOM 0 HA LEU A 27 12.759 24.188 -31.795 1.00 43.14 H new ATOM 0 HB2 LEU A 27 12.269 22.839 -29.371 1.00 44.03 H new ATOM 0 HB3 LEU A 27 13.382 21.800 -30.240 1.00 44.03 H new ATOM 0 HG LEU A 27 14.553 23.334 -28.737 1.00 53.14 H new ATOM 0 HD11 LEU A 27 16.169 24.247 -30.357 1.00 14.35 H new ATOM 0 HD12 LEU A 27 15.686 22.585 -30.772 1.00 14.35 H new ATOM 0 HD13 LEU A 27 15.006 23.961 -31.673 1.00 14.35 H new ATOM 0 HD21 LEU A 27 14.593 25.755 -29.202 1.00 2.02 H new ATOM 0 HD22 LEU A 27 13.368 25.526 -30.473 1.00 2.02 H new ATOM 0 HD23 LEU A 27 12.960 25.192 -28.774 1.00 2.02 H new ATOM 473 N GLN A 28 11.748 21.974 -33.459 1.00 41.12 N ATOM 474 CA GLN A 28 11.935 21.012 -34.539 1.00 12.20 C ATOM 475 C GLN A 28 11.994 21.716 -35.891 1.00 33.22 C ATOM 476 O GLN A 28 11.795 21.095 -36.935 1.00 64.13 O ATOM 477 CB GLN A 28 10.803 19.983 -34.535 1.00 51.31 C ATOM 478 CG GLN A 28 11.194 18.651 -33.917 1.00 21.31 C ATOM 479 CD GLN A 28 10.992 17.486 -34.866 1.00 22.45 C ATOM 480 OE1 GLN A 28 9.878 17.227 -35.321 1.00 72.11 O ATOM 481 NE2 GLN A 28 12.072 16.775 -35.169 1.00 21.10 N ATOM 0 H GLN A 28 10.847 22.452 -33.471 1.00 41.12 H new ATOM 0 HA GLN A 28 12.883 20.499 -34.375 1.00 12.20 H new ATOM 0 HB2 GLN A 28 9.953 20.392 -33.988 1.00 51.31 H new ATOM 0 HB3 GLN A 28 10.472 19.815 -35.560 1.00 51.31 H new ATOM 0 HG2 GLN A 28 12.240 18.689 -33.612 1.00 21.31 H new ATOM 0 HG3 GLN A 28 10.605 18.486 -33.015 1.00 21.31 H new ATOM 0 HE21 GLN A 28 12.976 17.025 -34.769 1.00 21.10 H new ATOM 0 HE22 GLN A 28 11.997 15.979 -35.802 1.00 21.10 H new