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= -4.21! C(o=-3.4!,f=-4.9!) USER MOD Set 1.2: A 25 THR OG1 : rot 56:sc= 0.79 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 126:sc= 1.26 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 155:sc= -0.0212 (180deg=-0.289) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 211 N TYR A 12 1.391 10.591 -16.025 1.00 44.25 N ATOM 212 CA TYR A 12 1.044 10.054 -17.335 1.00 73.45 C ATOM 213 C TYR A 12 0.186 11.042 -18.120 1.00 3.01 C ATOM 214 O TYR A 12 0.180 11.036 -19.351 1.00 24.51 O ATOM 215 CB TYR A 12 0.301 8.725 -17.184 1.00 51.11 C ATOM 216 CG TYR A 12 -0.044 8.070 -18.503 1.00 5.24 C ATOM 217 CD1 TYR A 12 0.934 7.445 -19.267 1.00 11.11 C ATOM 218 CD2 TYR A 12 -1.347 8.076 -18.984 1.00 31.23 C ATOM 219 CE1 TYR A 12 0.624 6.846 -20.472 1.00 53.45 C ATOM 220 CE2 TYR A 12 -1.667 7.478 -20.188 1.00 2.25 C ATOM 221 CZ TYR A 12 -0.678 6.865 -20.928 1.00 41.34 C ATOM 222 OH TYR A 12 -0.991 6.269 -22.128 1.00 73.42 O ATOM 0 HA TYR A 12 1.969 9.886 -17.887 1.00 73.45 H new ATOM 0 HB2 TYR A 12 0.914 8.041 -16.597 1.00 51.11 H new ATOM 0 HB3 TYR A 12 -0.617 8.894 -16.621 1.00 51.11 H new ATOM 0 HD1 TYR A 12 1.954 7.427 -18.912 1.00 11.11 H new ATOM 0 HD2 TYR A 12 -2.123 8.556 -18.407 1.00 31.23 H new ATOM 0 HE1 TYR A 12 1.396 6.365 -21.054 1.00 53.45 H new ATOM 0 HE2 TYR A 12 -2.685 7.491 -20.547 1.00 2.25 H new ATOM 0 HH TYR A 12 -1.950 6.370 -22.303 1.00 73.42 H new ATOM 232 N SER A 13 -0.537 11.892 -17.397 1.00 61.53 N ATOM 233 CA SER A 13 -1.401 12.885 -18.024 1.00 32.11 C ATOM 234 C SER A 13 -0.973 14.298 -17.639 1.00 32.33 C ATOM 235 O SER A 13 -1.784 15.223 -17.631 1.00 11.21 O ATOM 236 CB SER A 13 -2.858 12.653 -17.618 1.00 60.33 C ATOM 237 OG SER A 13 -3.704 12.619 -18.754 1.00 54.04 O ATOM 0 H SER A 13 -0.541 11.913 -16.377 1.00 61.53 H new ATOM 0 HA SER A 13 -1.311 12.778 -19.105 1.00 32.11 H new ATOM 0 HB2 SER A 13 -2.941 11.714 -17.070 1.00 60.33 H new ATOM 0 HB3 SER A 13 -3.182 13.446 -16.943 1.00 60.33 H new ATOM 0 HG SER A 13 -4.629 12.468 -18.468 1.00 54.04 H new ATOM 243 N ALA A 14 0.307 14.455 -17.319 1.00 63.15 N ATOM 244 CA ALA A 14 0.845 15.754 -16.935 1.00 51.11 C ATOM 245 C ALA A 14 2.034 16.136 -17.809 1.00 45.42 C ATOM 246 O ALA A 14 2.215 17.305 -18.153 1.00 22.23 O ATOM 247 CB ALA A 14 1.247 15.746 -15.468 1.00 33.23 C ATOM 0 H ALA A 14 0.991 13.698 -17.318 1.00 63.15 H new ATOM 0 HA ALA A 14 0.065 16.501 -17.082 1.00 51.11 H new ATOM 0 HB1 ALA A 14 1.647 16.722 -15.195 1.00 33.23 H new ATOM 0 HB2 ALA A 14 0.374 15.527 -14.853 1.00 33.23 H new ATOM 0 HB3 ALA A 14 2.008 14.983 -15.303 1.00 33.23 H new ATOM 253 N PHE A 15 2.844 15.145 -18.165 1.00 70.45 N ATOM 254 CA PHE A 15 4.018 15.378 -18.999 1.00 30.35 C ATOM 255 C PHE A 15 3.676 15.219 -20.477 1.00 52.31 C ATOM 256 O PHE A 15 4.323 15.810 -21.342 1.00 2.13 O ATOM 257 CB PHE A 15 5.141 14.411 -18.617 1.00 34.42 C ATOM 258 CG PHE A 15 6.314 15.082 -17.963 1.00 10.52 C ATOM 259 CD1 PHE A 15 7.209 15.827 -18.713 1.00 45.22 C ATOM 260 CD2 PHE A 15 6.522 14.969 -16.598 1.00 32.24 C ATOM 261 CE1 PHE A 15 8.290 16.447 -18.114 1.00 41.15 C ATOM 262 CE2 PHE A 15 7.600 15.587 -15.993 1.00 63.33 C ATOM 263 CZ PHE A 15 8.486 16.326 -16.753 1.00 22.32 C ATOM 0 H PHE A 15 2.709 14.172 -17.889 1.00 70.45 H new ATOM 0 HA PHE A 15 4.355 16.401 -18.830 1.00 30.35 H new ATOM 0 HB2 PHE A 15 4.743 13.654 -17.942 1.00 34.42 H new ATOM 0 HB3 PHE A 15 5.483 13.892 -19.512 1.00 34.42 H new ATOM 0 HD1 PHE A 15 7.061 15.925 -19.778 1.00 45.22 H new ATOM 0 HD2 PHE A 15 5.833 14.391 -15.999 1.00 32.24 H new ATOM 0 HE1 PHE A 15 8.980 17.025 -18.710 1.00 41.15 H new ATOM 0 HE2 PHE A 15 7.750 15.492 -14.928 1.00 63.33 H new ATOM 0 HZ PHE A 15 9.330 16.808 -16.283 1.00 22.32 H new ATOM 273 N ARG A 16 2.654 14.417 -20.759 1.00 44.23 N ATOM 274 CA ARG A 16 2.227 14.179 -22.133 1.00 32.04 C ATOM 275 C ARG A 16 1.464 15.381 -22.681 1.00 12.33 C ATOM 276 O ARG A 16 1.603 15.737 -23.850 1.00 40.40 O ATOM 277 CB ARG A 16 1.350 12.928 -22.206 1.00 74.14 C ATOM 278 CG ARG A 16 0.907 12.576 -23.617 1.00 44.45 C ATOM 279 CD ARG A 16 1.999 11.837 -24.375 1.00 50.24 C ATOM 280 NE ARG A 16 1.481 10.665 -25.076 1.00 23.12 N ATOM 281 CZ ARG A 16 2.255 9.716 -25.591 1.00 74.23 C ATOM 282 NH1 ARG A 16 3.574 9.800 -25.485 1.00 15.21 N ATOM 283 NH2 ARG A 16 1.709 8.679 -26.214 1.00 52.24 N ATOM 0 H ARG A 16 2.107 13.922 -20.055 1.00 44.23 H new ATOM 0 HA ARG A 16 3.117 14.027 -22.743 1.00 32.04 H new ATOM 0 HB2 ARG A 16 1.898 12.085 -21.786 1.00 74.14 H new ATOM 0 HB3 ARG A 16 0.468 13.076 -21.584 1.00 74.14 H new ATOM 0 HG2 ARG A 16 0.010 11.958 -23.575 1.00 44.45 H new ATOM 0 HG3 ARG A 16 0.642 13.487 -24.154 1.00 44.45 H new ATOM 0 HD2 ARG A 16 2.463 12.513 -25.093 1.00 50.24 H new ATOM 0 HD3 ARG A 16 2.778 11.528 -23.678 1.00 50.24 H new ATOM 0 HE ARG A 16 0.470 10.570 -25.176 1.00 23.12 H new ATOM 0 HH11 ARG A 16 3.998 10.595 -25.007 1.00 15.21 H new ATOM 0 HH12 ARG A 16 4.165 9.069 -25.882 1.00 15.21 H new ATOM 0 HH21 ARG A 16 0.695 8.610 -26.298 1.00 52.24 H new ATOM 0 HH22 ARG A 16 2.304 7.951 -26.609 1.00 52.24 H new ATOM 297 N GLY A 17 0.656 16.003 -21.827 1.00 21.13 N ATOM 298 CA GLY A 17 -0.118 17.158 -22.244 1.00 25.32 C ATOM 299 C GLY A 17 0.755 18.284 -22.760 1.00 42.34 C ATOM 300 O GLY A 17 0.287 19.156 -23.494 1.00 24.53 O ATOM 0 H GLY A 17 0.524 15.727 -20.854 1.00 21.13 H new ATOM 0 HA2 GLY A 17 -0.819 16.860 -23.023 1.00 25.32 H new ATOM 0 HA3 GLY A 17 -0.710 17.518 -21.403 1.00 25.32 H new ATOM 304 N VAL A 18 2.028 18.269 -22.376 1.00 54.02 N ATOM 305 CA VAL A 18 2.968 19.297 -22.805 1.00 0.52 C ATOM 306 C VAL A 18 3.888 18.777 -23.904 1.00 11.43 C ATOM 307 O VAL A 18 4.024 19.398 -24.958 1.00 14.14 O ATOM 308 CB VAL A 18 3.825 19.800 -21.628 1.00 23.21 C ATOM 309 CG1 VAL A 18 4.657 21.002 -22.048 1.00 11.22 C ATOM 310 CG2 VAL A 18 2.945 20.141 -20.435 1.00 73.42 C ATOM 0 H VAL A 18 2.431 17.556 -21.769 1.00 54.02 H new ATOM 0 HA VAL A 18 2.376 20.125 -23.194 1.00 0.52 H new ATOM 0 HB VAL A 18 4.506 19.003 -21.331 1.00 23.21 H new ATOM 0 HG11 VAL A 18 5.256 21.343 -21.203 1.00 11.22 H new ATOM 0 HG12 VAL A 18 5.316 20.719 -22.869 1.00 11.22 H new ATOM 0 HG13 VAL A 18 3.997 21.806 -22.373 1.00 11.22 H new ATOM 0 HG21 VAL A 18 3.567 20.495 -19.613 1.00 73.42 H new ATOM 0 HG22 VAL A 18 2.237 20.921 -20.716 1.00 73.42 H new ATOM 0 HG23 VAL A 18 2.399 19.252 -20.120 1.00 73.42 H new ATOM 320 N GLN A 19 4.517 17.635 -23.650 1.00 30.54 N ATOM 321 CA GLN A 19 5.425 17.031 -24.618 1.00 73.00 C ATOM 322 C GLN A 19 4.649 16.335 -25.731 1.00 54.34 C ATOM 323 O GLN A 19 4.758 15.122 -25.914 1.00 51.03 O ATOM 324 CB GLN A 19 6.352 16.031 -23.925 1.00 43.32 C ATOM 325 CG GLN A 19 7.642 15.769 -24.686 1.00 52.35 C ATOM 326 CD GLN A 19 8.870 16.246 -23.936 1.00 73.20 C ATOM 327 OE1 GLN A 19 9.375 17.342 -24.181 1.00 71.32 O ATOM 328 NE2 GLN A 19 9.357 15.423 -23.015 1.00 23.12 N ATOM 0 H GLN A 19 4.415 17.109 -22.782 1.00 30.54 H new ATOM 0 HA GLN A 19 6.025 17.826 -25.060 1.00 73.00 H new ATOM 0 HB2 GLN A 19 6.596 16.404 -22.930 1.00 43.32 H new ATOM 0 HB3 GLN A 19 5.821 15.089 -23.791 1.00 43.32 H new ATOM 0 HG2 GLN A 19 7.733 14.701 -24.882 1.00 52.35 H new ATOM 0 HG3 GLN A 19 7.596 16.268 -25.654 1.00 52.35 H new ATOM 0 HE21 GLN A 19 8.906 14.524 -22.845 1.00 23.12 H new ATOM 0 HE22 GLN A 19 10.182 15.690 -22.477 1.00 23.12 H new ATOM 337 N LEU A 20 3.865 17.110 -26.473 1.00 13.23 N ATOM 338 CA LEU A 20 3.069 16.568 -27.569 1.00 43.40 C ATOM 339 C LEU A 20 2.276 17.671 -28.263 1.00 43.12 C ATOM 340 O LEU A 20 2.213 17.727 -29.492 1.00 23.21 O ATOM 341 CB LEU A 20 2.117 15.490 -27.050 1.00 22.52 C ATOM 342 CG LEU A 20 1.001 15.064 -28.004 1.00 72.20 C ATOM 343 CD1 LEU A 20 1.047 13.563 -28.244 1.00 21.21 C ATOM 344 CD2 LEU A 20 -0.357 15.476 -27.454 1.00 41.32 C ATOM 0 H LEU A 20 3.764 18.116 -26.336 1.00 13.23 H new ATOM 0 HA LEU A 20 3.750 16.123 -28.295 1.00 43.40 H new ATOM 0 HB2 LEU A 20 2.704 14.608 -26.793 1.00 22.52 H new ATOM 0 HB3 LEU A 20 1.661 15.850 -26.127 1.00 22.52 H new ATOM 0 HG LEU A 20 1.153 15.569 -28.958 1.00 72.20 H new ATOM 0 HD11 LEU A 20 0.245 13.279 -28.925 1.00 21.21 H new ATOM 0 HD12 LEU A 20 2.008 13.294 -28.682 1.00 21.21 H new ATOM 0 HD13 LEU A 20 0.921 13.039 -27.297 1.00 21.21 H new ATOM 0 HD21 LEU A 20 -1.139 15.165 -28.146 1.00 41.32 H new ATOM 0 HD22 LEU A 20 -0.518 15.000 -26.487 1.00 41.32 H new ATOM 0 HD23 LEU A 20 -0.388 16.559 -27.335 1.00 41.32 H new ATOM 356 N THR A 21 1.673 18.550 -27.468 1.00 62.42 N ATOM 357 CA THR A 21 0.885 19.652 -28.006 1.00 23.34 C ATOM 358 C THR A 21 1.784 20.772 -28.517 1.00 11.05 C ATOM 359 O THR A 21 1.304 21.763 -29.068 1.00 24.00 O ATOM 360 CB THR A 21 -0.077 20.223 -26.947 1.00 22.00 C ATOM 361 OG1 THR A 21 -0.503 19.183 -26.060 1.00 24.22 O ATOM 362 CG2 THR A 21 -1.290 20.862 -27.607 1.00 25.14 C ATOM 0 H THR A 21 1.715 18.520 -26.449 1.00 62.42 H new ATOM 0 HA THR A 21 0.303 19.250 -28.836 1.00 23.34 H new ATOM 0 HB THR A 21 0.454 20.988 -26.380 1.00 22.00 H new ATOM 0 HG1 THR A 21 -0.326 19.450 -25.134 1.00 24.22 H new ATOM 0 HG21 THR A 21 -1.955 21.258 -26.840 1.00 25.14 H new ATOM 0 HG22 THR A 21 -0.965 21.673 -28.259 1.00 25.14 H new ATOM 0 HG23 THR A 21 -1.820 20.114 -28.196 1.00 25.14 H new ATOM 370 N TYR A 22 3.089 20.609 -28.331 1.00 31.54 N ATOM 371 CA TYR A 22 4.055 21.608 -28.772 1.00 31.34 C ATOM 372 C TYR A 22 5.168 20.964 -29.593 1.00 2.15 C ATOM 373 O TYR A 22 5.706 21.575 -30.515 1.00 52.43 O ATOM 374 CB TYR A 22 4.651 22.338 -27.567 1.00 21.31 C ATOM 375 CG TYR A 22 4.956 23.795 -27.832 1.00 24.30 C ATOM 376 CD1 TYR A 22 3.980 24.650 -28.329 1.00 23.21 C ATOM 377 CD2 TYR A 22 6.221 24.316 -27.587 1.00 34.04 C ATOM 378 CE1 TYR A 22 4.255 25.982 -28.573 1.00 73.54 C ATOM 379 CE2 TYR A 22 6.503 25.647 -27.827 1.00 25.44 C ATOM 380 CZ TYR A 22 5.517 26.475 -28.320 1.00 44.32 C ATOM 381 OH TYR A 22 5.796 27.801 -28.562 1.00 13.01 O ATOM 0 H TYR A 22 3.502 19.794 -27.878 1.00 31.54 H new ATOM 0 HA TYR A 22 3.533 22.328 -29.403 1.00 31.34 H new ATOM 0 HB2 TYR A 22 3.956 22.267 -26.730 1.00 21.31 H new ATOM 0 HB3 TYR A 22 5.568 21.833 -27.264 1.00 21.31 H new ATOM 0 HD1 TYR A 22 2.990 24.267 -28.528 1.00 23.21 H new ATOM 0 HD2 TYR A 22 6.996 23.670 -27.203 1.00 34.04 H new ATOM 0 HE1 TYR A 22 3.485 26.633 -28.960 1.00 73.54 H new ATOM 0 HE2 TYR A 22 7.491 26.037 -27.629 1.00 25.44 H new ATOM 0 HH TYR A 22 6.730 27.986 -28.330 1.00 13.01 H new ATOM 391 N GLU A 23 5.508 19.726 -29.249 1.00 34.41 N ATOM 392 CA GLU A 23 6.557 18.998 -29.954 1.00 11.53 C ATOM 393 C GLU A 23 6.335 19.049 -31.463 1.00 12.34 C ATOM 394 O GLU A 23 7.288 19.063 -32.242 1.00 4.34 O ATOM 395 CB GLU A 23 6.604 17.543 -29.483 1.00 3.41 C ATOM 396 CG GLU A 23 5.532 16.666 -30.107 1.00 41.44 C ATOM 397 CD GLU A 23 5.615 15.225 -29.645 1.00 20.34 C ATOM 398 OE1 GLU A 23 6.351 14.956 -28.672 1.00 13.02 O ATOM 399 OE2 GLU A 23 4.945 14.366 -30.255 1.00 21.32 O ATOM 0 H GLU A 23 5.073 19.206 -28.487 1.00 34.41 H new ATOM 0 HA GLU A 23 7.510 19.476 -29.728 1.00 11.53 H new ATOM 0 HB2 GLU A 23 7.584 17.126 -29.716 1.00 3.41 H new ATOM 0 HB3 GLU A 23 6.497 17.517 -28.399 1.00 3.41 H new ATOM 0 HG2 GLU A 23 4.550 17.067 -29.858 1.00 41.44 H new ATOM 0 HG3 GLU A 23 5.625 16.701 -31.192 1.00 41.44 H new ATOM 406 N HIS A 24 5.069 19.076 -31.868 1.00 1.31 N ATOM 407 CA HIS A 24 4.721 19.126 -33.283 1.00 74.44 C ATOM 408 C HIS A 24 5.426 20.288 -33.976 1.00 75.34 C ATOM 409 O HIS A 24 5.840 20.178 -35.131 1.00 75.20 O ATOM 410 CB HIS A 24 3.207 19.258 -33.453 1.00 72.33 C ATOM 411 CG HIS A 24 2.655 20.547 -32.928 1.00 5.33 C ATOM 412 ND1 HIS A 24 2.154 21.539 -33.743 1.00 53.35 N ATOM 413 CD2 HIS A 24 2.527 21.004 -31.660 1.00 20.10 C ATOM 414 CE1 HIS A 24 1.742 22.551 -33.000 1.00 41.14 C ATOM 415 NE2 HIS A 24 1.957 22.251 -31.732 1.00 41.12 N ATOM 0 H HIS A 24 4.268 19.064 -31.237 1.00 1.31 H new ATOM 0 HA HIS A 24 5.052 18.196 -33.746 1.00 74.44 H new ATOM 0 HB2 HIS A 24 2.960 19.171 -34.511 1.00 72.33 H new ATOM 0 HB3 HIS A 24 2.719 18.428 -32.942 1.00 72.33 H new ATOM 0 HD2 HIS A 24 2.819 20.484 -30.759 1.00 20.10 H new ATOM 0 HE1 HIS A 24 1.304 23.467 -33.367 1.00 41.14 H new ATOM 0 HE2 HIS A 24 1.736 22.849 -30.936 1.00 41.12 H new ATOM 423 N THR A 25 5.559 21.403 -33.264 1.00 75.52 N ATOM 424 CA THR A 25 6.211 22.585 -33.811 1.00 2.41 C ATOM 425 C THR A 25 7.145 23.220 -32.787 1.00 42.52 C ATOM 426 O THR A 25 6.791 24.202 -32.135 1.00 42.44 O ATOM 427 CB THR A 25 5.181 23.635 -34.269 1.00 35.50 C ATOM 428 OG1 THR A 25 4.370 24.042 -33.161 1.00 22.42 O ATOM 429 CG2 THR A 25 4.295 23.077 -35.373 1.00 42.14 C ATOM 0 H THR A 25 5.223 21.511 -32.307 1.00 75.52 H new ATOM 0 HA THR A 25 6.790 22.255 -34.674 1.00 2.41 H new ATOM 0 HB THR A 25 5.722 24.497 -34.659 1.00 35.50 H new ATOM 0 HG1 THR A 25 4.945 24.366 -32.437 1.00 22.42 H new ATOM 0 HG21 THR A 25 3.575 23.836 -35.681 1.00 42.14 H new ATOM 0 HG22 THR A 25 4.911 22.794 -36.226 1.00 42.14 H new ATOM 0 HG23 THR A 25 3.762 22.200 -35.004 1.00 42.14 H new ATOM 437 N MET A 26 8.340 22.654 -32.652 1.00 12.14 N ATOM 438 CA MET A 26 9.326 23.167 -31.708 1.00 12.44 C ATOM 439 C MET A 26 10.723 23.155 -32.320 1.00 53.32 C ATOM 440 O MET A 26 11.254 24.200 -32.700 1.00 61.40 O ATOM 441 CB MET A 26 9.313 22.338 -30.422 1.00 73.11 C ATOM 442 CG MET A 26 8.626 23.033 -29.257 1.00 63.24 C ATOM 443 SD MET A 26 9.744 23.341 -27.876 1.00 53.44 S ATOM 444 CE MET A 26 10.963 24.396 -28.657 1.00 25.51 C ATOM 0 H MET A 26 8.649 21.840 -33.184 1.00 12.14 H new ATOM 0 HA MET A 26 9.062 24.197 -31.470 1.00 12.44 H new ATOM 0 HB2 MET A 26 8.811 21.390 -30.616 1.00 73.11 H new ATOM 0 HB3 MET A 26 10.340 22.104 -30.140 1.00 73.11 H new ATOM 0 HG2 MET A 26 8.208 23.980 -29.599 1.00 63.24 H new ATOM 0 HG3 MET A 26 7.792 22.421 -28.915 1.00 63.24 H new ATOM 0 HE1 MET A 26 11.444 25.017 -27.901 1.00 25.51 H new ATOM 0 HE2 MET A 26 11.713 23.780 -29.152 1.00 25.51 H new ATOM 0 HE3 MET A 26 10.474 25.034 -29.393 1.00 25.51 H new ATOM 454 N LEU A 27 11.313 21.969 -32.413 1.00 73.22 N ATOM 455 CA LEU A 27 12.649 21.821 -32.980 1.00 12.02 C ATOM 456 C LEU A 27 12.577 21.532 -34.476 1.00 20.02 C ATOM 457 O LEU A 27 13.599 21.310 -35.124 1.00 24.12 O ATOM 458 CB LEU A 27 13.405 20.698 -32.268 1.00 11.14 C ATOM 459 CG LEU A 27 14.404 21.136 -31.196 1.00 44.24 C ATOM 460 CD1 LEU A 27 15.568 21.886 -31.827 1.00 31.44 C ATOM 461 CD2 LEU A 27 13.718 21.998 -30.147 1.00 52.31 C ATOM 0 H LEU A 27 10.888 21.095 -32.103 1.00 73.22 H new ATOM 0 HA LEU A 27 13.184 22.760 -32.835 1.00 12.02 H new ATOM 0 HB2 LEU A 27 12.676 20.032 -31.806 1.00 11.14 H new ATOM 0 HB3 LEU A 27 13.940 20.115 -33.018 1.00 11.14 H new ATOM 0 HG LEU A 27 14.795 20.245 -30.705 1.00 44.24 H new ATOM 0 HD11 LEU A 27 16.269 22.190 -31.050 1.00 31.44 H new ATOM 0 HD12 LEU A 27 16.076 21.236 -32.540 1.00 31.44 H new ATOM 0 HD13 LEU A 27 15.194 22.770 -32.344 1.00 31.44 H new ATOM 0 HD21 LEU A 27 14.444 22.300 -29.393 1.00 52.31 H new ATOM 0 HD22 LEU A 27 13.298 22.885 -30.622 1.00 52.31 H new ATOM 0 HD23 LEU A 27 12.919 21.428 -29.673 1.00 52.31 H new ATOM 473 N GLN A 28 11.363 21.539 -35.017 1.00 21.31 N ATOM 474 CA GLN A 28 11.159 21.279 -36.437 1.00 71.31 C ATOM 475 C GLN A 28 11.103 22.582 -37.227 1.00 4.23 C ATOM 476 O GLN A 28 10.590 22.622 -38.345 1.00 63.12 O ATOM 477 CB GLN A 28 9.870 20.483 -36.651 1.00 51.53 C ATOM 478 CG GLN A 28 10.069 18.977 -36.605 1.00 4.20 C ATOM 479 CD GLN A 28 8.994 18.222 -37.361 1.00 51.52 C ATOM 480 OE1 GLN A 28 9.182 17.843 -38.517 1.00 61.24 O ATOM 481 NE2 GLN A 28 7.858 18.000 -36.711 1.00 14.40 N ATOM 0 H GLN A 28 10.507 21.722 -34.494 1.00 21.31 H new ATOM 0 HA GLN A 28 12.004 20.693 -36.798 1.00 71.31 H new ATOM 0 HB2 GLN A 28 9.146 20.769 -35.888 1.00 51.53 H new ATOM 0 HB3 GLN A 28 9.441 20.755 -37.615 1.00 51.53 H new ATOM 0 HG2 GLN A 28 11.044 18.730 -37.025 1.00 4.20 H new ATOM 0 HG3 GLN A 28 10.077 18.647 -35.566 1.00 4.20 H new ATOM 0 HE21 GLN A 28 7.745 18.332 -35.753 1.00 14.40 H new ATOM 0 HE22 GLN A 28 7.098 17.497 -37.169 1.00 14.40 H new