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= -0.139 X(o=-0.14,f=-0.034) USER MOD Single : A 12 GLN : amide:sc= -0.025 K(o=-0.025,f=-1.2!) 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 -170:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.0432 X(o=-0.043,f=-0.043) USER MOD ----------------------------------------------------------------- ATOM 159 N HIS A 11 6.241 22.906 3.364 1.00 23.11 N ATOM 160 CA HIS A 11 6.402 24.327 3.078 1.00 51.12 C ATOM 161 C HIS A 11 5.866 24.666 1.690 1.00 63.41 C ATOM 162 O HIS A 11 5.529 25.815 1.409 1.00 44.33 O ATOM 163 CB HIS A 11 7.874 24.726 3.180 1.00 3.34 C ATOM 164 CG HIS A 11 8.083 26.122 3.683 1.00 71.23 C ATOM 165 ND1 HIS A 11 8.489 27.161 2.872 1.00 62.40 N ATOM 166 CD2 HIS A 11 7.937 26.648 4.921 1.00 23.13 C ATOM 167 CE1 HIS A 11 8.586 28.265 3.590 1.00 22.15 C ATOM 168 NE2 HIS A 11 8.256 27.981 4.838 1.00 62.05 N ATOM 0 HA HIS A 11 5.829 24.888 3.817 1.00 51.12 H new ATOM 0 HB2 HIS A 11 8.386 24.029 3.844 1.00 3.34 H new ATOM 0 HB3 HIS A 11 8.337 24.629 2.198 1.00 3.34 H new ATOM 0 HD2 HIS A 11 7.627 26.118 5.809 1.00 23.13 H new ATOM 0 HE1 HIS A 11 8.884 29.235 3.220 1.00 22.15 H new ATOM 0 HE2 HIS A 11 8.241 28.644 5.613 1.00 62.05 H new ATOM 176 N GLN A 12 5.792 23.657 0.827 1.00 12.14 N ATOM 177 CA GLN A 12 5.299 23.849 -0.531 1.00 53.42 C ATOM 178 C GLN A 12 3.911 24.482 -0.522 1.00 71.22 C ATOM 179 O GLN A 12 3.648 25.438 -1.252 1.00 74.32 O ATOM 180 CB GLN A 12 5.259 22.514 -1.276 1.00 34.44 C ATOM 181 CG GLN A 12 4.454 21.441 -0.558 1.00 45.34 C ATOM 182 CD GLN A 12 4.695 20.055 -1.124 1.00 10.52 C ATOM 183 OE1 GLN A 12 5.781 19.755 -1.621 1.00 13.01 O ATOM 184 NE2 GLN A 12 3.681 19.202 -1.051 1.00 34.35 N ATOM 0 H GLN A 12 6.067 22.699 1.045 1.00 12.14 H new ATOM 0 HA GLN A 12 5.983 24.524 -1.046 1.00 53.42 H new ATOM 0 HB2 GLN A 12 4.834 22.673 -2.267 1.00 34.44 H new ATOM 0 HB3 GLN A 12 6.279 22.157 -1.420 1.00 34.44 H new ATOM 0 HG2 GLN A 12 4.711 21.447 0.501 1.00 45.34 H new ATOM 0 HG3 GLN A 12 3.393 21.679 -0.630 1.00 45.34 H new ATOM 0 HE21 GLN A 12 2.799 19.494 -0.631 1.00 34.35 H new ATOM 0 HE22 GLN A 12 3.784 18.255 -1.415 1.00 34.35 H new ATOM 193 N LYS A 13 3.026 23.942 0.309 1.00 54.04 N ATOM 194 CA LYS A 13 1.664 24.453 0.414 1.00 1.14 C ATOM 195 C LYS A 13 1.664 25.916 0.847 1.00 62.12 C ATOM 196 O LYS A 13 0.874 26.719 0.351 1.00 12.34 O ATOM 197 CB LYS A 13 0.859 23.616 1.411 1.00 70.24 C ATOM 198 CG LYS A 13 -0.154 22.695 0.752 1.00 14.54 C ATOM 199 CD LYS A 13 -0.394 21.446 1.583 1.00 72.45 C ATOM 200 CE LYS A 13 -0.876 20.288 0.721 1.00 4.20 C ATOM 201 NZ LYS A 13 -2.098 19.649 1.283 1.00 5.02 N ATOM 0 H LYS A 13 3.227 23.150 0.920 1.00 54.04 H new ATOM 0 HA LYS A 13 1.199 24.383 -0.569 1.00 1.14 H new ATOM 0 HB2 LYS A 13 1.546 23.018 2.009 1.00 70.24 H new ATOM 0 HB3 LYS A 13 0.338 24.284 2.097 1.00 70.24 H new ATOM 0 HG2 LYS A 13 -1.095 23.227 0.613 1.00 14.54 H new ATOM 0 HG3 LYS A 13 0.201 22.411 -0.239 1.00 14.54 H new ATOM 0 HD2 LYS A 13 0.528 21.163 2.092 1.00 72.45 H new ATOM 0 HD3 LYS A 13 -1.133 21.658 2.356 1.00 72.45 H new ATOM 0 HE2 LYS A 13 -1.085 20.648 -0.286 1.00 4.20 H new ATOM 0 HE3 LYS A 13 -0.084 19.544 0.636 1.00 4.20 H new ATOM 0 HZ1 LYS A 13 -2.394 18.865 0.667 1.00 5.02 H new ATOM 0 HZ2 LYS A 13 -1.892 19.283 2.234 1.00 5.02 H new ATOM 0 HZ3 LYS A 13 -2.862 20.352 1.341 1.00 5.02 H new ATOM 215 N ARG A 14 2.556 26.255 1.772 1.00 20.41 N ATOM 216 CA ARG A 14 2.659 27.621 2.270 1.00 34.14 C ATOM 217 C ARG A 14 2.957 28.593 1.133 1.00 1.52 C ATOM 218 O ARG A 14 2.690 29.791 1.241 1.00 23.33 O ATOM 219 CB ARG A 14 3.751 27.717 3.337 1.00 34.45 C ATOM 220 CG ARG A 14 4.041 29.140 3.785 1.00 23.45 C ATOM 221 CD ARG A 14 5.301 29.684 3.130 1.00 60.30 C ATOM 222 NE ARG A 14 5.184 31.105 2.814 1.00 33.32 N ATOM 223 CZ ARG A 14 5.276 32.069 3.723 1.00 43.53 C ATOM 224 NH1 ARG A 14 5.487 31.767 4.996 1.00 12.33 N ATOM 225 NH2 ARG A 14 5.159 33.340 3.358 1.00 71.34 N ATOM 0 H ARG A 14 3.218 25.602 2.192 1.00 20.41 H new ATOM 0 HA ARG A 14 1.701 27.892 2.715 1.00 34.14 H new ATOM 0 HB2 ARG A 14 3.454 27.126 4.203 1.00 34.45 H new ATOM 0 HB3 ARG A 14 4.668 27.274 2.948 1.00 34.45 H new ATOM 0 HG2 ARG A 14 3.195 29.781 3.536 1.00 23.45 H new ATOM 0 HG3 ARG A 14 4.153 29.166 4.869 1.00 23.45 H new ATOM 0 HD2 ARG A 14 6.151 29.529 3.795 1.00 60.30 H new ATOM 0 HD3 ARG A 14 5.505 29.125 2.217 1.00 60.30 H new ATOM 0 HE ARG A 14 5.023 31.372 1.843 1.00 33.32 H new ATOM 0 HH11 ARG A 14 5.579 30.792 5.280 1.00 12.33 H new ATOM 0 HH12 ARG A 14 5.557 32.510 5.692 1.00 12.33 H new ATOM 0 HH21 ARG A 14 4.998 33.577 2.379 1.00 71.34 H new ATOM 0 HH22 ARG A 14 5.230 34.080 4.057 1.00 71.34 H new ATOM 239 N ILE A 15 3.512 28.071 0.045 1.00 71.31 N ATOM 240 CA ILE A 15 3.846 28.893 -1.112 1.00 32.53 C ATOM 241 C ILE A 15 2.651 29.034 -2.049 1.00 23.20 C ATOM 242 O ILE A 15 2.359 30.125 -2.538 1.00 34.52 O ATOM 243 CB ILE A 15 5.033 28.304 -1.897 1.00 2.15 C ATOM 244 CG1 ILE A 15 6.268 28.205 -0.998 1.00 52.31 C ATOM 245 CG2 ILE A 15 5.330 29.154 -3.123 1.00 65.41 C ATOM 246 CD1 ILE A 15 7.072 26.942 -1.213 1.00 41.42 C ATOM 0 H ILE A 15 3.740 27.082 -0.060 1.00 71.31 H new ATOM 0 HA ILE A 15 4.124 29.876 -0.732 1.00 32.53 H new ATOM 0 HB ILE A 15 4.768 27.301 -2.230 1.00 2.15 H new ATOM 0 HG12 ILE A 15 6.908 29.069 -1.178 1.00 52.31 H new ATOM 0 HG13 ILE A 15 5.953 28.253 0.045 1.00 52.31 H new ATOM 0 HG21 ILE A 15 6.171 28.725 -3.668 1.00 65.41 H new ATOM 0 HG22 ILE A 15 4.453 29.178 -3.770 1.00 65.41 H new ATOM 0 HG23 ILE A 15 5.579 30.168 -2.811 1.00 65.41 H new ATOM 0 HD11 ILE A 15 7.932 26.939 -0.543 1.00 41.42 H new ATOM 0 HD12 ILE A 15 6.447 26.073 -1.005 1.00 41.42 H new ATOM 0 HD13 ILE A 15 7.417 26.902 -2.246 1.00 41.42 H new ATOM 258 N ALA A 16 1.964 27.923 -2.294 1.00 13.22 N ATOM 259 CA ALA A 16 0.798 27.924 -3.169 1.00 63.42 C ATOM 260 C ALA A 16 -0.349 28.718 -2.555 1.00 35.31 C ATOM 261 O ALA A 16 -1.246 29.179 -3.261 1.00 50.15 O ATOM 262 CB ALA A 16 0.358 26.497 -3.463 1.00 1.04 C ATOM 0 H ALA A 16 2.195 27.011 -1.899 1.00 13.22 H new ATOM 0 HA ALA A 16 1.078 28.407 -4.105 1.00 63.42 H new ATOM 0 HB1 ALA A 16 -0.514 26.513 -4.117 1.00 1.04 H new ATOM 0 HB2 ALA A 16 1.170 25.959 -3.953 1.00 1.04 H new ATOM 0 HB3 ALA A 16 0.102 25.996 -2.530 1.00 1.04 H new ATOM 268 N TYR A 17 -0.316 28.873 -1.236 1.00 71.41 N ATOM 269 CA TYR A 17 -1.356 29.608 -0.526 1.00 43.44 C ATOM 270 C TYR A 17 -0.941 31.060 -0.304 1.00 22.40 C ATOM 271 O TYR A 17 -1.785 31.949 -0.194 1.00 71.41 O ATOM 272 CB TYR A 17 -1.656 28.941 0.817 1.00 70.34 C ATOM 273 CG TYR A 17 -2.854 29.526 1.529 1.00 34.22 C ATOM 274 CD1 TYR A 17 -2.699 30.513 2.494 1.00 13.53 C ATOM 275 CD2 TYR A 17 -4.141 29.091 1.238 1.00 33.34 C ATOM 276 CE1 TYR A 17 -3.791 31.051 3.148 1.00 30.35 C ATOM 277 CE2 TYR A 17 -5.239 29.623 1.886 1.00 1.15 C ATOM 278 CZ TYR A 17 -5.059 30.603 2.841 1.00 63.42 C ATOM 279 OH TYR A 17 -6.149 31.135 3.490 1.00 74.54 O ATOM 0 H TYR A 17 0.420 28.499 -0.637 1.00 71.41 H new ATOM 0 HA TYR A 17 -2.257 29.595 -1.139 1.00 43.44 H new ATOM 0 HB2 TYR A 17 -1.824 27.876 0.655 1.00 70.34 H new ATOM 0 HB3 TYR A 17 -0.781 29.031 1.461 1.00 70.34 H new ATOM 0 HD1 TYR A 17 -1.708 30.866 2.737 1.00 13.53 H new ATOM 0 HD2 TYR A 17 -4.286 28.323 0.492 1.00 33.34 H new ATOM 0 HE1 TYR A 17 -3.652 31.818 3.895 1.00 30.35 H new ATOM 0 HE2 TYR A 17 -6.233 29.274 1.647 1.00 1.15 H new ATOM 0 HH TYR A 17 -6.967 30.711 3.156 1.00 74.54 H new ATOM 289 N SER A 18 0.367 31.291 -0.239 1.00 55.24 N ATOM 290 CA SER A 18 0.895 32.633 -0.027 1.00 45.41 C ATOM 291 C SER A 18 0.837 33.450 -1.314 1.00 55.42 C ATOM 292 O SER A 18 0.766 34.680 -1.281 1.00 22.34 O ATOM 293 CB SER A 18 2.337 32.562 0.479 1.00 23.04 C ATOM 294 OG SER A 18 2.957 33.836 0.435 1.00 21.40 O ATOM 0 H SER A 18 1.079 30.567 -0.330 1.00 55.24 H new ATOM 0 HA SER A 18 0.277 33.125 0.724 1.00 45.41 H new ATOM 0 HB2 SER A 18 2.349 32.184 1.501 1.00 23.04 H new ATOM 0 HB3 SER A 18 2.904 31.857 -0.128 1.00 23.04 H new ATOM 0 HG SER A 18 3.916 33.739 0.611 1.00 21.40 H new ATOM 300 N LEU A 19 0.866 32.759 -2.448 1.00 72.11 N ATOM 301 CA LEU A 19 0.816 33.419 -3.748 1.00 73.32 C ATOM 302 C LEU A 19 -0.627 33.643 -4.190 1.00 70.50 C ATOM 303 O LEU A 19 -0.966 34.698 -4.728 1.00 35.54 O ATOM 304 CB LEU A 19 1.558 32.585 -4.794 1.00 51.12 C ATOM 305 CG LEU A 19 2.878 33.166 -5.302 1.00 53.45 C ATOM 306 CD1 LEU A 19 3.915 33.188 -4.190 1.00 51.25 C ATOM 307 CD2 LEU A 19 3.388 32.369 -6.494 1.00 54.54 C ATOM 0 H LEU A 19 0.924 31.742 -2.494 1.00 72.11 H new ATOM 0 HA LEU A 19 1.303 34.390 -3.654 1.00 73.32 H new ATOM 0 HB2 LEU A 19 1.757 31.600 -4.370 1.00 51.12 H new ATOM 0 HB3 LEU A 19 0.897 32.437 -5.648 1.00 51.12 H new ATOM 0 HG LEU A 19 2.701 34.192 -5.625 1.00 53.45 H new ATOM 0 HD11 LEU A 19 4.848 33.605 -4.570 1.00 51.25 H new ATOM 0 HD12 LEU A 19 3.552 33.803 -3.366 1.00 51.25 H new ATOM 0 HD13 LEU A 19 4.090 32.172 -3.835 1.00 51.25 H new ATOM 0 HD21 LEU A 19 4.328 32.797 -6.842 1.00 54.54 H new ATOM 0 HD22 LEU A 19 3.549 31.333 -6.197 1.00 54.54 H new ATOM 0 HD23 LEU A 19 2.653 32.406 -7.298 1.00 54.54 H new ATOM 319 N LEU A 20 -1.473 32.645 -3.958 1.00 63.42 N ATOM 320 CA LEU A 20 -2.881 32.733 -4.330 1.00 64.22 C ATOM 321 C LEU A 20 -3.665 33.545 -3.305 1.00 1.04 C ATOM 322 O LEU A 20 -4.865 33.768 -3.460 1.00 44.13 O ATOM 323 CB LEU A 20 -3.483 31.333 -4.458 1.00 34.32 C ATOM 324 CG LEU A 20 -3.523 30.745 -5.869 1.00 12.21 C ATOM 325 CD1 LEU A 20 -4.332 31.639 -6.796 1.00 71.45 C ATOM 326 CD2 LEU A 20 -2.113 30.553 -6.407 1.00 4.13 C ATOM 0 H LEU A 20 -1.208 31.766 -3.514 1.00 63.42 H new ATOM 0 HA LEU A 20 -2.946 33.239 -5.293 1.00 64.22 H new ATOM 0 HB2 LEU A 20 -2.915 30.656 -3.820 1.00 34.32 H new ATOM 0 HB3 LEU A 20 -4.501 31.360 -4.068 1.00 34.32 H new ATOM 0 HG LEU A 20 -4.008 29.770 -5.822 1.00 12.21 H new ATOM 0 HD11 LEU A 20 -4.350 31.205 -7.796 1.00 71.45 H new ATOM 0 HD12 LEU A 20 -5.351 31.726 -6.420 1.00 71.45 H new ATOM 0 HD13 LEU A 20 -3.875 32.628 -6.838 1.00 71.45 H new ATOM 0 HD21 LEU A 20 -2.161 30.134 -7.412 1.00 4.13 H new ATOM 0 HD22 LEU A 20 -1.602 31.515 -6.439 1.00 4.13 H new ATOM 0 HD23 LEU A 20 -1.565 29.872 -5.756 1.00 4.13 H new ATOM 338 N GLY A 21 -2.977 33.987 -2.256 1.00 32.22 N ATOM 339 CA GLY A 21 -3.625 34.771 -1.221 1.00 51.40 C ATOM 340 C GLY A 21 -3.280 36.245 -1.309 1.00 24.34 C ATOM 341 O GLY A 21 -4.007 37.093 -0.789 1.00 62.44 O ATOM 0 H GLY A 21 -1.983 33.816 -2.105 1.00 32.22 H new ATOM 0 HA2 GLY A 21 -4.705 34.648 -1.299 1.00 51.40 H new ATOM 0 HA3 GLY A 21 -3.331 34.390 -0.243 1.00 51.40 H new ATOM 345 N LEU A 22 -2.166 36.552 -1.965 1.00 75.54 N ATOM 346 CA LEU A 22 -1.724 37.933 -2.118 1.00 54.30 C ATOM 347 C LEU A 22 -1.811 38.375 -3.575 1.00 52.04 C ATOM 348 O LEU A 22 -1.939 39.564 -3.869 1.00 34.22 O ATOM 349 CB LEU A 22 -0.290 38.090 -1.610 1.00 62.45 C ATOM 350 CG LEU A 22 -0.021 39.303 -0.720 1.00 53.52 C ATOM 351 CD1 LEU A 22 -0.753 39.165 0.606 1.00 42.21 C ATOM 352 CD2 LEU A 22 1.473 39.477 -0.492 1.00 21.05 C ATOM 0 H LEU A 22 -1.553 35.863 -2.399 1.00 75.54 H new ATOM 0 HA LEU A 22 -2.384 38.567 -1.526 1.00 54.30 H new ATOM 0 HB2 LEU A 22 -0.022 37.191 -1.055 1.00 62.45 H new ATOM 0 HB3 LEU A 22 0.375 38.142 -2.472 1.00 62.45 H new ATOM 0 HG LEU A 22 -0.396 40.192 -1.227 1.00 53.52 H new ATOM 0 HD11 LEU A 22 -0.550 40.038 1.226 1.00 42.21 H new ATOM 0 HD12 LEU A 22 -1.825 39.091 0.424 1.00 42.21 H new ATOM 0 HD13 LEU A 22 -0.410 38.267 1.119 1.00 42.21 H new ATOM 0 HD21 LEU A 22 1.645 40.345 0.144 1.00 21.05 H new ATOM 0 HD22 LEU A 22 1.873 38.587 -0.007 1.00 21.05 H new ATOM 0 HD23 LEU A 22 1.973 39.624 -1.450 1.00 21.05 H new ATOM 364 N LYS A 23 -1.743 37.410 -4.486 1.00 24.32 N ATOM 365 CA LYS A 23 -1.817 37.697 -5.913 1.00 62.14 C ATOM 366 C LYS A 23 -3.231 37.473 -6.441 1.00 4.55 C ATOM 367 O LYS A 23 -3.509 37.709 -7.616 1.00 72.45 O ATOM 368 CB LYS A 23 -0.829 36.818 -6.684 1.00 30.44 C ATOM 369 CG LYS A 23 0.556 36.772 -6.063 1.00 25.11 C ATOM 370 CD LYS A 23 1.241 38.127 -6.126 1.00 14.25 C ATOM 371 CE LYS A 23 2.216 38.313 -4.973 1.00 53.21 C ATOM 372 NZ LYS A 23 3.566 38.722 -5.449 1.00 51.45 N ATOM 0 H LYS A 23 -1.637 36.421 -4.260 1.00 24.32 H new ATOM 0 HA LYS A 23 -1.554 38.744 -6.061 1.00 62.14 H new ATOM 0 HB2 LYS A 23 -1.226 35.804 -6.742 1.00 30.44 H new ATOM 0 HB3 LYS A 23 -0.748 37.188 -7.706 1.00 30.44 H new ATOM 0 HG2 LYS A 23 0.479 36.450 -5.024 1.00 25.11 H new ATOM 0 HG3 LYS A 23 1.164 36.031 -6.582 1.00 25.11 H new ATOM 0 HD2 LYS A 23 1.773 38.223 -7.073 1.00 14.25 H new ATOM 0 HD3 LYS A 23 0.490 38.917 -6.100 1.00 14.25 H new ATOM 0 HE2 LYS A 23 1.829 39.067 -4.288 1.00 53.21 H new ATOM 0 HE3 LYS A 23 2.296 37.382 -4.411 1.00 53.21 H new ATOM 0 HZ1 LYS A 23 4.201 38.838 -4.634 1.00 51.45 H new ATOM 0 HZ2 LYS A 23 3.947 37.991 -6.083 1.00 51.45 H new ATOM 0 HZ3 LYS A 23 3.494 39.623 -5.963 1.00 51.45 H new ATOM 386 N ASP A 24 -4.119 37.020 -5.563 1.00 72.14 N ATOM 387 CA ASP A 24 -5.505 36.767 -5.940 1.00 52.42 C ATOM 388 C ASP A 24 -6.455 37.663 -5.151 1.00 2.03 C ATOM 389 O ASP A 24 -7.530 38.019 -5.632 1.00 1.42 O ATOM 390 CB ASP A 24 -5.859 35.298 -5.708 1.00 75.32 C ATOM 391 CG ASP A 24 -6.845 34.771 -6.733 1.00 22.01 C ATOM 392 OD1 ASP A 24 -8.022 34.562 -6.372 1.00 31.33 O ATOM 393 OD2 ASP A 24 -6.439 34.569 -7.896 1.00 71.13 O ATOM 0 H ASP A 24 -3.904 36.821 -4.586 1.00 72.14 H new ATOM 0 HA ASP A 24 -5.615 36.996 -7.000 1.00 52.42 H new ATOM 0 HB2 ASP A 24 -4.949 34.698 -5.741 1.00 75.32 H new ATOM 0 HB3 ASP A 24 -6.281 35.182 -4.710 1.00 75.32 H new ATOM 398 N GLN A 25 -6.050 38.022 -3.937 1.00 23.54 N ATOM 399 CA GLN A 25 -6.866 38.874 -3.080 1.00 61.13 C ATOM 400 C GLN A 25 -6.752 40.336 -3.500 1.00 21.22 C ATOM 401 O GLN A 25 -7.512 41.187 -3.037 1.00 24.55 O ATOM 402 CB GLN A 25 -6.445 38.716 -1.618 1.00 51.41 C ATOM 403 CG GLN A 25 -6.883 37.399 -0.998 1.00 2.44 C ATOM 404 CD GLN A 25 -8.375 37.345 -0.735 1.00 41.32 C ATOM 405 OE1 GLN A 25 -9.104 36.594 -1.384 1.00 11.52 O ATOM 406 NE2 GLN A 25 -8.838 38.143 0.220 1.00 4.21 N ATOM 0 H GLN A 25 -5.162 37.736 -3.525 1.00 23.54 H new ATOM 0 HA GLN A 25 -7.906 38.564 -3.186 1.00 61.13 H new ATOM 0 HB2 GLN A 25 -5.360 38.797 -1.550 1.00 51.41 H new ATOM 0 HB3 GLN A 25 -6.863 39.538 -1.037 1.00 51.41 H new ATOM 0 HG2 GLN A 25 -6.605 36.580 -1.661 1.00 2.44 H new ATOM 0 HG3 GLN A 25 -6.347 37.247 -0.061 1.00 2.44 H new ATOM 0 HE21 GLN A 25 -8.198 38.749 0.733 1.00 4.21 H new ATOM 0 HE22 GLN A 25 -9.834 38.150 0.441 1.00 4.21 H new ATOM 415 N VAL A 26 -5.797 40.621 -4.380 1.00 12.13 N ATOM 416 CA VAL A 26 -5.584 41.980 -4.863 1.00 1.24 C ATOM 417 C VAL A 26 -6.836 42.526 -5.540 1.00 31.32 C ATOM 418 O VAL A 26 -7.047 43.737 -5.531 1.00 4.53 O ATOM 419 CB VAL A 26 -4.407 42.045 -5.855 1.00 14.35 C ATOM 420 CG1 VAL A 26 -3.082 41.922 -5.119 1.00 65.45 C ATOM 421 CG2 VAL A 26 -4.543 40.961 -6.913 1.00 22.01 C ATOM 0 H VAL A 26 -5.159 39.929 -4.773 1.00 12.13 H new ATOM 0 HA VAL A 26 -5.350 42.592 -3.992 1.00 1.24 H new ATOM 0 HB VAL A 26 -4.428 43.013 -6.356 1.00 14.35 H new ATOM 0 HG11 VAL A 26 -2.262 41.970 -5.835 1.00 65.45 H new ATOM 0 HG12 VAL A 26 -2.986 42.738 -4.403 1.00 65.45 H new ATOM 0 HG13 VAL A 26 -3.047 40.969 -4.590 1.00 65.45 H new ATOM 0 HG21 VAL A 26 -3.703 41.021 -7.606 1.00 22.01 H new ATOM 0 HG22 VAL A 26 -4.548 39.982 -6.433 1.00 22.01 H new ATOM 0 HG23 VAL A 26 -5.475 41.101 -7.460 1.00 22.01 H new