USER MOD reduce.3.24.130724 H: found=0, std=0, add=141, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 141 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 Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -140:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 159 N HIS A 11 6.142 22.658 1.468 1.00 71.33 N ATOM 160 CA HIS A 11 6.672 23.951 1.886 1.00 61.33 C ATOM 161 C HIS A 11 6.507 24.989 0.780 1.00 60.21 C ATOM 162 O HIS A 11 6.499 26.191 1.042 1.00 40.23 O ATOM 163 CB HIS A 11 8.148 23.822 2.264 1.00 12.24 C ATOM 164 CG HIS A 11 8.397 23.899 3.739 1.00 14.33 C ATOM 165 ND1 HIS A 11 9.148 24.897 4.325 1.00 73.52 N ATOM 166 CD2 HIS A 11 7.987 23.096 4.749 1.00 4.43 C ATOM 167 CE1 HIS A 11 9.191 24.703 5.631 1.00 62.22 C ATOM 168 NE2 HIS A 11 8.495 23.617 5.914 1.00 15.14 N ATOM 0 HA HIS A 11 6.109 24.283 2.758 1.00 61.33 H new ATOM 0 HB2 HIS A 11 8.529 22.872 1.889 1.00 12.24 H new ATOM 0 HB3 HIS A 11 8.712 24.611 1.767 1.00 12.24 H new ATOM 0 HD2 HIS A 11 7.375 22.211 4.656 1.00 4.43 H new ATOM 0 HE1 HIS A 11 9.708 25.327 6.346 1.00 62.22 H new ATOM 0 HE2 HIS A 11 8.357 23.228 6.847 1.00 15.14 H new ATOM 176 N GLN A 12 6.377 24.515 -0.455 1.00 55.11 N ATOM 177 CA GLN A 12 6.213 25.403 -1.600 1.00 43.20 C ATOM 178 C GLN A 12 4.766 25.866 -1.728 1.00 12.00 C ATOM 179 O GLN A 12 4.493 26.955 -2.234 1.00 61.44 O ATOM 180 CB GLN A 12 6.651 24.699 -2.885 1.00 64.32 C ATOM 181 CG GLN A 12 8.122 24.896 -3.216 1.00 70.11 C ATOM 182 CD GLN A 12 9.028 23.982 -2.414 1.00 42.45 C ATOM 183 OE1 GLN A 12 9.665 24.410 -1.451 1.00 42.24 O ATOM 184 NE2 GLN A 12 9.091 22.716 -2.808 1.00 73.23 N ATOM 0 H GLN A 12 6.382 23.522 -0.688 1.00 55.11 H new ATOM 0 HA GLN A 12 6.842 26.279 -1.441 1.00 43.20 H new ATOM 0 HB2 GLN A 12 6.448 23.632 -2.792 1.00 64.32 H new ATOM 0 HB3 GLN A 12 6.048 25.067 -3.715 1.00 64.32 H new ATOM 0 HG2 GLN A 12 8.279 24.715 -4.279 1.00 70.11 H new ATOM 0 HG3 GLN A 12 8.398 25.933 -3.025 1.00 70.11 H new ATOM 0 HE21 GLN A 12 8.546 22.404 -3.612 1.00 73.23 H new ATOM 0 HE22 GLN A 12 9.685 22.055 -2.307 1.00 73.23 H new ATOM 193 N LYS A 13 3.840 25.032 -1.266 1.00 2.10 N ATOM 194 CA LYS A 13 2.420 25.355 -1.327 1.00 73.03 C ATOM 195 C LYS A 13 2.124 26.653 -0.583 1.00 42.54 C ATOM 196 O LYS A 13 1.325 27.472 -1.038 1.00 34.12 O ATOM 197 CB LYS A 13 1.590 24.214 -0.733 1.00 43.41 C ATOM 198 CG LYS A 13 2.040 23.795 0.656 1.00 72.12 C ATOM 199 CD LYS A 13 1.178 22.671 1.205 1.00 35.12 C ATOM 200 CE LYS A 13 -0.061 23.210 1.905 1.00 70.52 C ATOM 201 NZ LYS A 13 -1.118 22.169 2.040 1.00 52.53 N ATOM 0 H LYS A 13 4.048 24.127 -0.845 1.00 2.10 H new ATOM 0 HA LYS A 13 2.148 25.487 -2.374 1.00 73.03 H new ATOM 0 HB2 LYS A 13 0.545 24.520 -0.690 1.00 43.41 H new ATOM 0 HB3 LYS A 13 1.643 23.352 -1.399 1.00 43.41 H new ATOM 0 HG2 LYS A 13 3.081 23.473 0.621 1.00 72.12 H new ATOM 0 HG3 LYS A 13 1.994 24.652 1.328 1.00 72.12 H new ATOM 0 HD2 LYS A 13 0.879 22.010 0.392 1.00 35.12 H new ATOM 0 HD3 LYS A 13 1.761 22.072 1.905 1.00 35.12 H new ATOM 0 HE2 LYS A 13 0.212 23.581 2.893 1.00 70.52 H new ATOM 0 HE3 LYS A 13 -0.455 24.058 1.344 1.00 70.52 H new ATOM 0 HZ1 LYS A 13 -1.946 22.575 2.522 1.00 52.53 H new ATOM 0 HZ2 LYS A 13 -1.397 21.833 1.096 1.00 52.53 H new ATOM 0 HZ3 LYS A 13 -0.750 21.371 2.597 1.00 52.53 H new ATOM 215 N ARG A 14 2.775 26.836 0.561 1.00 63.03 N ATOM 216 CA ARG A 14 2.582 28.035 1.367 1.00 41.32 C ATOM 217 C ARG A 14 2.948 29.287 0.575 1.00 54.42 C ATOM 218 O ARG A 14 2.507 30.390 0.901 1.00 42.24 O ATOM 219 CB ARG A 14 3.425 27.961 2.641 1.00 65.41 C ATOM 220 CG ARG A 14 3.345 29.213 3.499 1.00 61.32 C ATOM 221 CD ARG A 14 4.631 30.022 3.425 1.00 34.22 C ATOM 222 NE ARG A 14 4.372 31.440 3.192 1.00 0.11 N ATOM 223 CZ ARG A 14 3.831 32.247 4.098 1.00 54.02 C ATOM 224 NH1 ARG A 14 3.493 31.778 5.291 1.00 72.21 N ATOM 225 NH2 ARG A 14 3.627 33.526 3.811 1.00 55.41 N ATOM 0 H ARG A 14 3.441 26.169 0.951 1.00 63.03 H new ATOM 0 HA ARG A 14 1.528 28.093 1.640 1.00 41.32 H new ATOM 0 HB2 ARG A 14 3.100 27.105 3.232 1.00 65.41 H new ATOM 0 HB3 ARG A 14 4.465 27.784 2.368 1.00 65.41 H new ATOM 0 HG2 ARG A 14 2.507 29.828 3.170 1.00 61.32 H new ATOM 0 HG3 ARG A 14 3.148 28.934 4.534 1.00 61.32 H new ATOM 0 HD2 ARG A 14 5.188 29.903 4.354 1.00 34.22 H new ATOM 0 HD3 ARG A 14 5.259 29.632 2.624 1.00 34.22 H new ATOM 0 HE ARG A 14 4.620 31.832 2.284 1.00 0.11 H new ATOM 0 HH11 ARG A 14 3.648 30.795 5.515 1.00 72.21 H new ATOM 0 HH12 ARG A 14 3.078 32.400 5.985 1.00 72.21 H new ATOM 0 HH21 ARG A 14 3.886 33.890 2.894 1.00 55.41 H new ATOM 0 HH22 ARG A 14 3.212 34.145 4.507 1.00 55.41 H new ATOM 239 N ILE A 15 3.755 29.109 -0.465 1.00 70.42 N ATOM 240 CA ILE A 15 4.179 30.223 -1.303 1.00 53.42 C ATOM 241 C ILE A 15 3.157 30.506 -2.399 1.00 41.53 C ATOM 242 O ILE A 15 2.787 31.656 -2.635 1.00 12.22 O ATOM 243 CB ILE A 15 5.549 29.951 -1.952 1.00 13.01 C ATOM 244 CG1 ILE A 15 6.608 29.708 -0.875 1.00 21.10 C ATOM 245 CG2 ILE A 15 5.952 31.114 -2.846 1.00 71.01 C ATOM 246 CD1 ILE A 15 6.812 30.888 0.049 1.00 31.34 C ATOM 0 H ILE A 15 4.129 28.203 -0.748 1.00 70.42 H new ATOM 0 HA ILE A 15 4.262 31.093 -0.652 1.00 53.42 H new ATOM 0 HB ILE A 15 5.472 29.055 -2.568 1.00 13.01 H new ATOM 0 HG12 ILE A 15 6.320 28.839 -0.283 1.00 21.10 H new ATOM 0 HG13 ILE A 15 7.555 29.466 -1.357 1.00 21.10 H new ATOM 0 HG21 ILE A 15 6.922 30.907 -3.297 1.00 71.01 H new ATOM 0 HG22 ILE A 15 5.207 31.245 -3.631 1.00 71.01 H new ATOM 0 HG23 ILE A 15 6.016 32.025 -2.251 1.00 71.01 H new ATOM 0 HD11 ILE A 15 7.577 30.644 0.787 1.00 31.34 H new ATOM 0 HD12 ILE A 15 7.131 31.754 -0.531 1.00 31.34 H new ATOM 0 HD13 ILE A 15 5.876 31.117 0.559 1.00 31.34 H new ATOM 258 N ALA A 16 2.704 29.450 -3.066 1.00 31.45 N ATOM 259 CA ALA A 16 1.722 29.584 -4.134 1.00 72.22 C ATOM 260 C ALA A 16 0.383 30.073 -3.591 1.00 62.44 C ATOM 261 O ALA A 16 -0.428 30.635 -4.327 1.00 70.03 O ATOM 262 CB ALA A 16 1.547 28.258 -4.860 1.00 31.12 C ATOM 0 H ALA A 16 3.002 28.491 -2.885 1.00 31.45 H new ATOM 0 HA ALA A 16 2.091 30.327 -4.841 1.00 72.22 H new ATOM 0 HB1 ALA A 16 0.810 28.373 -5.655 1.00 31.12 H new ATOM 0 HB2 ALA A 16 2.500 27.950 -5.290 1.00 31.12 H new ATOM 0 HB3 ALA A 16 1.205 27.500 -4.156 1.00 31.12 H new ATOM 268 N TYR A 17 0.158 29.854 -2.301 1.00 23.03 N ATOM 269 CA TYR A 17 -1.084 30.270 -1.660 1.00 61.42 C ATOM 270 C TYR A 17 -0.933 31.647 -1.022 1.00 33.14 C ATOM 271 O TYR A 17 -1.912 32.372 -0.845 1.00 32.03 O ATOM 272 CB TYR A 17 -1.503 29.248 -0.602 1.00 74.31 C ATOM 273 CG TYR A 17 -2.985 28.948 -0.604 1.00 15.35 C ATOM 274 CD1 TYR A 17 -3.821 29.475 0.373 1.00 14.43 C ATOM 275 CD2 TYR A 17 -3.550 28.138 -1.581 1.00 23.34 C ATOM 276 CE1 TYR A 17 -5.176 29.204 0.377 1.00 50.15 C ATOM 277 CE2 TYR A 17 -4.903 27.862 -1.586 1.00 54.31 C ATOM 278 CZ TYR A 17 -5.712 28.398 -0.605 1.00 73.54 C ATOM 279 OH TYR A 17 -7.061 28.124 -0.607 1.00 1.34 O ATOM 0 H TYR A 17 0.819 29.391 -1.678 1.00 23.03 H new ATOM 0 HA TYR A 17 -1.857 30.328 -2.426 1.00 61.42 H new ATOM 0 HB2 TYR A 17 -0.953 28.321 -0.766 1.00 74.31 H new ATOM 0 HB3 TYR A 17 -1.217 29.618 0.382 1.00 74.31 H new ATOM 0 HD1 TYR A 17 -3.404 30.108 1.143 1.00 14.43 H new ATOM 0 HD2 TYR A 17 -2.920 27.717 -2.350 1.00 23.34 H new ATOM 0 HE1 TYR A 17 -5.811 29.621 1.145 1.00 50.15 H new ATOM 0 HE2 TYR A 17 -5.326 27.230 -2.353 1.00 54.31 H new ATOM 0 HH TYR A 17 -7.276 27.543 -1.366 1.00 1.34 H new ATOM 289 N SER A 18 0.301 32.001 -0.678 1.00 40.03 N ATOM 290 CA SER A 18 0.582 33.290 -0.056 1.00 75.24 C ATOM 291 C SER A 18 0.703 34.386 -1.110 1.00 43.41 C ATOM 292 O SER A 18 0.503 35.567 -0.821 1.00 33.22 O ATOM 293 CB SER A 18 1.868 33.213 0.767 1.00 4.14 C ATOM 294 OG SER A 18 2.273 34.500 1.202 1.00 21.31 O ATOM 0 H SER A 18 1.123 31.413 -0.819 1.00 40.03 H new ATOM 0 HA SER A 18 -0.249 33.536 0.605 1.00 75.24 H new ATOM 0 HB2 SER A 18 1.713 32.566 1.630 1.00 4.14 H new ATOM 0 HB3 SER A 18 2.660 32.762 0.169 1.00 4.14 H new ATOM 0 HG SER A 18 3.248 34.577 1.133 1.00 21.31 H new ATOM 300 N LEU A 19 1.034 33.988 -2.334 1.00 14.14 N ATOM 301 CA LEU A 19 1.183 34.936 -3.433 1.00 32.15 C ATOM 302 C LEU A 19 -0.152 35.173 -4.132 1.00 62.22 C ATOM 303 O LEU A 19 -0.495 36.306 -4.470 1.00 50.45 O ATOM 304 CB LEU A 19 2.215 34.423 -4.438 1.00 72.42 C ATOM 305 CG LEU A 19 3.597 35.073 -4.373 1.00 51.50 C ATOM 306 CD1 LEU A 19 4.251 34.804 -3.027 1.00 20.41 C ATOM 307 CD2 LEU A 19 4.478 34.569 -5.507 1.00 12.32 C ATOM 0 H LEU A 19 1.204 33.015 -2.590 1.00 14.14 H new ATOM 0 HA LEU A 19 1.528 35.884 -3.019 1.00 32.15 H new ATOM 0 HB2 LEU A 19 2.333 33.350 -4.291 1.00 72.42 H new ATOM 0 HB3 LEU A 19 1.816 34.565 -5.442 1.00 72.42 H new ATOM 0 HG LEU A 19 3.476 36.150 -4.486 1.00 51.50 H new ATOM 0 HD11 LEU A 19 5.234 35.274 -3.000 1.00 20.41 H new ATOM 0 HD12 LEU A 19 3.629 35.215 -2.232 1.00 20.41 H new ATOM 0 HD13 LEU A 19 4.359 33.729 -2.883 1.00 20.41 H new ATOM 0 HD21 LEU A 19 5.458 35.043 -5.445 1.00 12.32 H new ATOM 0 HD22 LEU A 19 4.592 33.488 -5.426 1.00 12.32 H new ATOM 0 HD23 LEU A 19 4.016 34.815 -6.463 1.00 12.32 H new ATOM 319 N LEU A 20 -0.902 34.097 -4.344 1.00 44.05 N ATOM 320 CA LEU A 20 -2.201 34.188 -5.002 1.00 23.51 C ATOM 321 C LEU A 20 -3.273 34.662 -4.026 1.00 42.33 C ATOM 322 O LEU A 20 -4.431 34.843 -4.400 1.00 42.03 O ATOM 323 CB LEU A 20 -2.593 32.830 -5.588 1.00 54.30 C ATOM 324 CG LEU A 20 -3.095 32.843 -7.032 1.00 62.35 C ATOM 325 CD1 LEU A 20 -1.926 32.915 -8.003 1.00 10.03 C ATOM 326 CD2 LEU A 20 -3.947 31.613 -7.312 1.00 1.22 C ATOM 0 H LEU A 20 -0.633 33.152 -4.070 1.00 44.05 H new ATOM 0 HA LEU A 20 -2.123 34.917 -5.809 1.00 23.51 H new ATOM 0 HB2 LEU A 20 -1.728 32.169 -5.531 1.00 54.30 H new ATOM 0 HB3 LEU A 20 -3.369 32.395 -4.958 1.00 54.30 H new ATOM 0 HG LEU A 20 -3.714 33.729 -7.173 1.00 62.35 H new ATOM 0 HD11 LEU A 20 -2.303 32.923 -9.026 1.00 10.03 H new ATOM 0 HD12 LEU A 20 -1.356 33.825 -7.819 1.00 10.03 H new ATOM 0 HD13 LEU A 20 -1.281 32.048 -7.861 1.00 10.03 H new ATOM 0 HD21 LEU A 20 -4.296 31.639 -8.344 1.00 1.22 H new ATOM 0 HD22 LEU A 20 -3.352 30.714 -7.153 1.00 1.22 H new ATOM 0 HD23 LEU A 20 -4.805 31.604 -6.640 1.00 1.22 H new ATOM 338 N GLY A 21 -2.878 34.865 -2.773 1.00 23.51 N ATOM 339 CA GLY A 21 -3.816 35.319 -1.763 1.00 71.34 C ATOM 340 C GLY A 21 -3.618 36.778 -1.402 1.00 73.53 C ATOM 341 O GLY A 21 -4.511 37.412 -0.840 1.00 14.33 O ATOM 0 H GLY A 21 -1.925 34.723 -2.439 1.00 23.51 H new ATOM 0 HA2 GLY A 21 -4.834 35.172 -2.125 1.00 71.34 H new ATOM 0 HA3 GLY A 21 -3.705 34.708 -0.867 1.00 71.34 H new ATOM 345 N LEU A 22 -2.445 37.311 -1.724 1.00 51.02 N ATOM 346 CA LEU A 22 -2.132 38.705 -1.429 1.00 25.22 C ATOM 347 C LEU A 22 -1.919 39.499 -2.713 1.00 41.24 C ATOM 348 O LEU A 22 -2.093 40.718 -2.739 1.00 72.20 O ATOM 349 CB LEU A 22 -0.883 38.792 -0.549 1.00 70.12 C ATOM 350 CG LEU A 22 -0.976 39.727 0.657 1.00 22.32 C ATOM 351 CD1 LEU A 22 -0.031 39.272 1.759 1.00 70.12 C ATOM 352 CD2 LEU A 22 -0.669 41.159 0.247 1.00 43.54 C ATOM 0 H LEU A 22 -1.695 36.800 -2.189 1.00 51.02 H new ATOM 0 HA LEU A 22 -2.978 39.136 -0.893 1.00 25.22 H new ATOM 0 HB2 LEU A 22 -0.646 37.791 -0.190 1.00 70.12 H new ATOM 0 HB3 LEU A 22 -0.047 39.114 -1.170 1.00 70.12 H new ATOM 0 HG LEU A 22 -1.995 39.691 1.042 1.00 22.32 H new ATOM 0 HD11 LEU A 22 -0.111 39.949 2.609 1.00 70.12 H new ATOM 0 HD12 LEU A 22 -0.297 38.263 2.073 1.00 70.12 H new ATOM 0 HD13 LEU A 22 0.993 39.278 1.385 1.00 70.12 H new ATOM 0 HD21 LEU A 22 -0.740 41.810 1.118 1.00 43.54 H new ATOM 0 HD22 LEU A 22 0.339 41.212 -0.164 1.00 43.54 H new ATOM 0 HD23 LEU A 22 -1.386 41.483 -0.508 1.00 43.54 H new ATOM 364 N LYS A 23 -1.543 38.801 -3.779 1.00 71.24 N ATOM 365 CA LYS A 23 -1.310 39.439 -5.070 1.00 22.14 C ATOM 366 C LYS A 23 -2.505 39.244 -5.997 1.00 61.31 C ATOM 367 O LYS A 23 -2.499 39.705 -7.138 1.00 42.34 O ATOM 368 CB LYS A 23 -0.047 38.871 -5.721 1.00 42.54 C ATOM 369 CG LYS A 23 0.586 39.807 -6.737 1.00 23.12 C ATOM 370 CD LYS A 23 1.513 40.810 -6.070 1.00 35.25 C ATOM 371 CE LYS A 23 0.876 42.189 -5.990 1.00 42.11 C ATOM 372 NZ LYS A 23 1.071 42.963 -7.247 1.00 70.04 N ATOM 0 H LYS A 23 -1.393 37.792 -3.775 1.00 71.24 H new ATOM 0 HA LYS A 23 -1.175 40.507 -4.901 1.00 22.14 H new ATOM 0 HB2 LYS A 23 0.683 38.645 -4.943 1.00 42.54 H new ATOM 0 HB3 LYS A 23 -0.293 37.929 -6.211 1.00 42.54 H new ATOM 0 HG2 LYS A 23 1.145 39.225 -7.470 1.00 23.12 H new ATOM 0 HG3 LYS A 23 -0.196 40.338 -7.280 1.00 23.12 H new ATOM 0 HD2 LYS A 23 1.763 40.465 -5.067 1.00 35.25 H new ATOM 0 HD3 LYS A 23 2.447 40.871 -6.628 1.00 35.25 H new ATOM 0 HE2 LYS A 23 -0.190 42.086 -5.789 1.00 42.11 H new ATOM 0 HE3 LYS A 23 1.306 42.740 -5.154 1.00 42.11 H new ATOM 0 HZ1 LYS A 23 0.623 43.897 -7.153 1.00 70.04 H new ATOM 0 HZ2 LYS A 23 2.088 43.084 -7.426 1.00 70.04 H new ATOM 0 HZ3 LYS A 23 0.638 42.450 -8.041 1.00 70.04 H new ATOM 386 N ASP A 24 -3.529 38.559 -5.499 1.00 65.23 N ATOM 387 CA ASP A 24 -4.732 38.305 -6.283 1.00 10.11 C ATOM 388 C ASP A 24 -5.958 38.914 -5.609 1.00 24.11 C ATOM 389 O ASP A 24 -6.900 39.335 -6.279 1.00 11.33 O ATOM 390 CB ASP A 24 -4.934 36.801 -6.474 1.00 51.12 C ATOM 391 CG ASP A 24 -5.388 36.452 -7.878 1.00 34.13 C ATOM 392 OD1 ASP A 24 -6.582 36.658 -8.184 1.00 23.20 O ATOM 393 OD2 ASP A 24 -4.551 35.974 -8.670 1.00 65.43 O ATOM 0 H ASP A 24 -3.550 38.170 -4.556 1.00 65.23 H new ATOM 0 HA ASP A 24 -4.606 38.773 -7.259 1.00 10.11 H new ATOM 0 HB2 ASP A 24 -4.001 36.281 -6.257 1.00 51.12 H new ATOM 0 HB3 ASP A 24 -5.672 36.442 -5.757 1.00 51.12 H new ATOM 398 N GLN A 25 -5.937 38.955 -4.281 1.00 1.24 N ATOM 399 CA GLN A 25 -7.048 39.511 -3.517 1.00 23.24 C ATOM 400 C GLN A 25 -6.826 40.993 -3.234 1.00 14.01 C ATOM 401 O GLN A 25 -7.733 41.691 -2.779 1.00 41.02 O ATOM 402 CB GLN A 25 -7.221 38.749 -2.202 1.00 14.04 C ATOM 403 CG GLN A 25 -8.633 38.815 -1.642 1.00 75.44 C ATOM 404 CD GLN A 25 -8.659 38.886 -0.128 1.00 61.23 C ATOM 405 OE1 GLN A 25 -8.614 37.862 0.554 1.00 73.43 O ATOM 406 NE2 GLN A 25 -8.731 40.099 0.406 1.00 3.23 N ATOM 0 H GLN A 25 -5.164 38.610 -3.712 1.00 1.24 H new ATOM 0 HA GLN A 25 -7.955 39.405 -4.112 1.00 23.24 H new ATOM 0 HB2 GLN A 25 -6.949 37.705 -2.358 1.00 14.04 H new ATOM 0 HB3 GLN A 25 -6.527 39.152 -1.464 1.00 14.04 H new ATOM 0 HG2 GLN A 25 -9.141 39.688 -2.051 1.00 75.44 H new ATOM 0 HG3 GLN A 25 -9.191 37.938 -1.970 1.00 75.44 H new ATOM 0 HE21 GLN A 25 -8.766 40.921 -0.197 1.00 3.23 H new ATOM 0 HE22 GLN A 25 -8.751 40.210 1.420 1.00 3.23 H new ATOM 415 N VAL A 26 -5.615 41.468 -3.506 1.00 30.01 N ATOM 416 CA VAL A 26 -5.275 42.868 -3.282 1.00 24.24 C ATOM 417 C VAL A 26 -4.353 43.392 -4.377 1.00 24.50 C ATOM 418 O VAL A 26 -4.643 44.434 -4.962 1.00 11.05 O ATOM 419 CB VAL A 26 -4.594 43.068 -1.914 1.00 74.22 C ATOM 420 CG1 VAL A 26 -4.342 44.545 -1.654 1.00 14.11 C ATOM 421 CG2 VAL A 26 -5.439 42.459 -0.805 1.00 53.12 C ATOM 0 H VAL A 26 -4.853 40.904 -3.882 1.00 30.01 H new ATOM 0 HA VAL A 26 -6.210 43.428 -3.300 1.00 24.24 H new ATOM 0 HB VAL A 26 -3.631 42.557 -1.928 1.00 74.22 H new ATOM 0 HG11 VAL A 26 -3.861 44.667 -0.684 1.00 14.11 H new ATOM 0 HG12 VAL A 26 -3.694 44.946 -2.433 1.00 14.11 H new ATOM 0 HG13 VAL A 26 -5.290 45.082 -1.658 1.00 14.11 H new ATOM 0 HG21 VAL A 26 -4.943 42.609 0.154 1.00 53.12 H new ATOM 0 HG22 VAL A 26 -6.417 42.940 -0.787 1.00 53.12 H new ATOM 0 HG23 VAL A 26 -5.563 41.391 -0.986 1.00 53.12 H new