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= -0.389 K(o=-0.39,f=-1.3) USER MOD Single : A 12 GLN : amide:sc= -0.15 K(o=-0.15,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 107:sc= 0.584 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.167 X(o=-0.17,f=-0.025) USER MOD ----------------------------------------------------------------- ATOM 159 N HIS A 11 5.923 21.814 3.118 1.00 35.55 N ATOM 160 CA HIS A 11 6.774 22.989 3.266 1.00 33.21 C ATOM 161 C HIS A 11 6.638 23.913 2.060 1.00 72.02 C ATOM 162 O HIS A 11 6.408 25.113 2.209 1.00 73.30 O ATOM 163 CB HIS A 11 8.234 22.569 3.440 1.00 74.25 C ATOM 164 CG HIS A 11 8.667 21.501 2.483 1.00 43.10 C ATOM 165 ND1 HIS A 11 9.293 21.773 1.285 1.00 44.21 N ATOM 166 CD2 HIS A 11 8.564 20.153 2.554 1.00 13.41 C ATOM 167 CE1 HIS A 11 9.554 20.639 0.660 1.00 45.14 C ATOM 168 NE2 HIS A 11 9.122 19.641 1.409 1.00 41.01 N ATOM 0 HA HIS A 11 6.452 23.531 4.155 1.00 33.21 H new ATOM 0 HB2 HIS A 11 8.873 23.443 3.310 1.00 74.25 H new ATOM 0 HB3 HIS A 11 8.383 22.214 4.460 1.00 74.25 H new ATOM 0 HD2 HIS A 11 8.125 19.586 3.361 1.00 13.41 H new ATOM 0 HE1 HIS A 11 10.038 20.544 -0.301 1.00 45.14 H new ATOM 0 HE2 HIS A 11 9.192 18.651 1.175 1.00 41.01 H new ATOM 176 N GLN A 12 6.782 23.346 0.867 1.00 64.35 N ATOM 177 CA GLN A 12 6.677 24.120 -0.365 1.00 22.14 C ATOM 178 C GLN A 12 5.253 24.627 -0.569 1.00 4.03 C ATOM 179 O GLN A 12 5.033 25.644 -1.227 1.00 22.10 O ATOM 180 CB GLN A 12 7.106 23.272 -1.563 1.00 50.14 C ATOM 181 CG GLN A 12 8.342 23.802 -2.272 1.00 23.51 C ATOM 182 CD GLN A 12 8.004 24.749 -3.406 1.00 2.11 C ATOM 183 OE1 GLN A 12 7.013 24.562 -4.112 1.00 62.33 O ATOM 184 NE2 GLN A 12 8.828 25.775 -3.586 1.00 61.33 N ATOM 0 H GLN A 12 6.972 22.354 0.727 1.00 64.35 H new ATOM 0 HA GLN A 12 7.341 24.980 -0.282 1.00 22.14 H new ATOM 0 HB2 GLN A 12 7.299 22.254 -1.226 1.00 50.14 H new ATOM 0 HB3 GLN A 12 6.282 23.221 -2.275 1.00 50.14 H new ATOM 0 HG2 GLN A 12 8.977 24.317 -1.551 1.00 23.51 H new ATOM 0 HG3 GLN A 12 8.919 22.964 -2.663 1.00 23.51 H new ATOM 0 HE21 GLN A 12 9.638 25.892 -2.977 1.00 61.33 H new ATOM 0 HE22 GLN A 12 8.651 26.446 -4.333 1.00 61.33 H new ATOM 193 N LYS A 13 4.289 23.912 0.000 1.00 73.32 N ATOM 194 CA LYS A 13 2.885 24.289 -0.118 1.00 61.42 C ATOM 195 C LYS A 13 2.626 25.637 0.546 1.00 2.01 C ATOM 196 O LYS A 13 1.851 26.449 0.042 1.00 52.44 O ATOM 197 CB LYS A 13 1.993 23.217 0.513 1.00 2.33 C ATOM 198 CG LYS A 13 1.440 22.219 -0.488 1.00 70.44 C ATOM 199 CD LYS A 13 0.180 21.546 0.032 1.00 44.51 C ATOM 200 CE LYS A 13 -1.055 22.022 -0.717 1.00 70.33 C ATOM 201 NZ LYS A 13 -1.533 21.008 -1.699 1.00 4.54 N ATOM 0 H LYS A 13 4.454 23.068 0.548 1.00 73.32 H new ATOM 0 HA LYS A 13 2.645 24.374 -1.178 1.00 61.42 H new ATOM 0 HB2 LYS A 13 2.565 22.680 1.270 1.00 2.33 H new ATOM 0 HB3 LYS A 13 1.163 23.703 1.025 1.00 2.33 H new ATOM 0 HG2 LYS A 13 1.221 22.728 -1.427 1.00 70.44 H new ATOM 0 HG3 LYS A 13 2.195 21.463 -0.704 1.00 70.44 H new ATOM 0 HD2 LYS A 13 0.275 20.465 -0.070 1.00 44.51 H new ATOM 0 HD3 LYS A 13 0.066 21.757 1.095 1.00 44.51 H new ATOM 0 HE2 LYS A 13 -1.850 22.241 -0.004 1.00 70.33 H new ATOM 0 HE3 LYS A 13 -0.828 22.953 -1.237 1.00 70.33 H new ATOM 0 HZ1 LYS A 13 -2.376 21.370 -2.189 1.00 4.54 H new ATOM 0 HZ2 LYS A 13 -0.783 20.818 -2.394 1.00 4.54 H new ATOM 0 HZ3 LYS A 13 -1.774 20.128 -1.200 1.00 4.54 H new ATOM 215 N ARG A 14 3.281 25.869 1.679 1.00 20.11 N ATOM 216 CA ARG A 14 3.121 27.119 2.412 1.00 43.22 C ATOM 217 C ARG A 14 3.510 28.312 1.543 1.00 70.21 C ATOM 218 O ARG A 14 3.087 29.440 1.796 1.00 50.33 O ATOM 219 CB ARG A 14 3.972 27.102 3.683 1.00 11.22 C ATOM 220 CG ARG A 14 3.256 27.660 4.902 1.00 33.45 C ATOM 221 CD ARG A 14 3.077 29.167 4.803 1.00 24.42 C ATOM 222 NE ARG A 14 4.343 29.853 4.560 1.00 64.31 N ATOM 223 CZ ARG A 14 5.223 30.132 5.515 1.00 1.41 C ATOM 224 NH1 ARG A 14 4.976 29.786 6.771 1.00 52.02 N ATOM 225 NH2 ARG A 14 6.353 30.759 5.215 1.00 44.40 N ATOM 0 H ARG A 14 3.927 25.208 2.109 1.00 20.11 H new ATOM 0 HA ARG A 14 2.071 27.218 2.687 1.00 43.22 H new ATOM 0 HB2 ARG A 14 4.280 26.077 3.890 1.00 11.22 H new ATOM 0 HB3 ARG A 14 4.880 27.679 3.510 1.00 11.22 H new ATOM 0 HG2 ARG A 14 2.281 27.183 5.003 1.00 33.45 H new ATOM 0 HG3 ARG A 14 3.823 27.418 5.801 1.00 33.45 H new ATOM 0 HD2 ARG A 14 2.379 29.397 3.998 1.00 24.42 H new ATOM 0 HD3 ARG A 14 2.633 29.541 5.726 1.00 24.42 H new ATOM 0 HE ARG A 14 4.564 30.133 3.604 1.00 64.31 H new ATOM 0 HH11 ARG A 14 4.108 29.304 7.006 1.00 52.02 H new ATOM 0 HH12 ARG A 14 5.654 30.002 7.502 1.00 52.02 H new ATOM 0 HH21 ARG A 14 6.547 31.027 4.250 1.00 44.40 H new ATOM 0 HH22 ARG A 14 7.028 30.973 5.949 1.00 44.40 H new ATOM 239 N ILE A 15 4.317 28.054 0.520 1.00 65.32 N ATOM 240 CA ILE A 15 4.762 29.105 -0.386 1.00 42.50 C ATOM 241 C ILE A 15 3.756 29.324 -1.511 1.00 22.10 C ATOM 242 O ILE A 15 3.428 30.460 -1.852 1.00 65.25 O ATOM 243 CB ILE A 15 6.137 28.777 -0.998 1.00 53.22 C ATOM 244 CG1 ILE A 15 7.183 28.605 0.105 1.00 33.51 C ATOM 245 CG2 ILE A 15 6.559 29.870 -1.969 1.00 74.22 C ATOM 246 CD1 ILE A 15 8.122 27.443 -0.130 1.00 25.32 C ATOM 0 H ILE A 15 4.676 27.126 0.298 1.00 65.32 H new ATOM 0 HA ILE A 15 4.845 30.017 0.206 1.00 42.50 H new ATOM 0 HB ILE A 15 6.059 27.839 -1.548 1.00 53.22 H new ATOM 0 HG12 ILE A 15 7.766 29.522 0.188 1.00 33.51 H new ATOM 0 HG13 ILE A 15 6.674 28.464 1.058 1.00 33.51 H new ATOM 0 HG21 ILE A 15 7.532 29.624 -2.393 1.00 74.22 H new ATOM 0 HG22 ILE A 15 5.824 29.949 -2.770 1.00 74.22 H new ATOM 0 HG23 ILE A 15 6.623 30.821 -1.441 1.00 74.22 H new ATOM 0 HD11 ILE A 15 8.837 27.381 0.691 1.00 25.32 H new ATOM 0 HD12 ILE A 15 7.549 26.517 -0.183 1.00 25.32 H new ATOM 0 HD13 ILE A 15 8.658 27.592 -1.067 1.00 25.32 H new ATOM 258 N ALA A 16 3.268 28.228 -2.082 1.00 63.52 N ATOM 259 CA ALA A 16 2.296 28.299 -3.166 1.00 64.31 C ATOM 260 C ALA A 16 0.965 28.857 -2.674 1.00 44.11 C ATOM 261 O ALA A 16 0.167 29.367 -3.460 1.00 54.21 O ATOM 262 CB ALA A 16 2.097 26.924 -3.787 1.00 50.23 C ATOM 0 H ALA A 16 3.530 27.280 -1.812 1.00 63.52 H new ATOM 0 HA ALA A 16 2.685 28.976 -3.926 1.00 64.31 H new ATOM 0 HB1 ALA A 16 1.369 26.992 -4.595 1.00 50.23 H new ATOM 0 HB2 ALA A 16 3.046 26.563 -4.183 1.00 50.23 H new ATOM 0 HB3 ALA A 16 1.734 26.231 -3.028 1.00 50.23 H new ATOM 268 N TYR A 17 0.733 28.757 -1.370 1.00 70.22 N ATOM 269 CA TYR A 17 -0.503 29.249 -0.774 1.00 52.30 C ATOM 270 C TYR A 17 -0.319 30.661 -0.225 1.00 22.41 C ATOM 271 O TYR A 17 -1.274 31.430 -0.126 1.00 15.13 O ATOM 272 CB TYR A 17 -0.964 28.312 0.343 1.00 32.41 C ATOM 273 CG TYR A 17 -2.331 28.651 0.893 1.00 73.12 C ATOM 274 CD1 TYR A 17 -3.464 28.565 0.093 1.00 72.51 C ATOM 275 CD2 TYR A 17 -2.490 29.059 2.211 1.00 30.24 C ATOM 276 CE1 TYR A 17 -4.715 28.874 0.591 1.00 52.24 C ATOM 277 CE2 TYR A 17 -3.737 29.369 2.718 1.00 72.11 C ATOM 278 CZ TYR A 17 -4.847 29.275 1.904 1.00 44.43 C ATOM 279 OH TYR A 17 -6.091 29.585 2.404 1.00 24.11 O ATOM 0 H TYR A 17 1.385 28.340 -0.706 1.00 70.22 H new ATOM 0 HA TYR A 17 -1.265 29.278 -1.553 1.00 52.30 H new ATOM 0 HB2 TYR A 17 -0.977 27.289 -0.034 1.00 32.41 H new ATOM 0 HB3 TYR A 17 -0.237 28.343 1.155 1.00 32.41 H new ATOM 0 HD1 TYR A 17 -3.365 28.251 -0.936 1.00 72.51 H new ATOM 0 HD2 TYR A 17 -1.623 29.135 2.851 1.00 30.24 H new ATOM 0 HE1 TYR A 17 -5.585 28.802 -0.045 1.00 52.24 H new ATOM 0 HE2 TYR A 17 -3.842 29.683 3.746 1.00 72.11 H new ATOM 0 HH TYR A 17 -6.009 29.848 3.345 1.00 24.11 H new ATOM 289 N SER A 18 0.918 30.993 0.130 1.00 2.51 N ATOM 290 CA SER A 18 1.230 32.311 0.672 1.00 35.24 C ATOM 291 C SER A 18 1.330 33.347 -0.443 1.00 1.34 C ATOM 292 O SER A 18 1.118 34.540 -0.219 1.00 35.22 O ATOM 293 CB SER A 18 2.540 32.264 1.461 1.00 52.42 C ATOM 294 OG SER A 18 2.331 31.757 2.767 1.00 21.03 O ATOM 0 H SER A 18 1.720 30.368 0.052 1.00 2.51 H new ATOM 0 HA SER A 18 0.421 32.602 1.342 1.00 35.24 H new ATOM 0 HB2 SER A 18 3.262 31.639 0.936 1.00 52.42 H new ATOM 0 HB3 SER A 18 2.969 33.264 1.520 1.00 52.42 H new ATOM 0 HG SER A 18 2.687 30.846 2.825 1.00 21.03 H new ATOM 300 N LEU A 19 1.656 32.884 -1.644 1.00 53.33 N ATOM 301 CA LEU A 19 1.785 33.770 -2.796 1.00 60.03 C ATOM 302 C LEU A 19 0.437 33.973 -3.481 1.00 2.10 C ATOM 303 O LEU A 19 0.055 35.099 -3.801 1.00 12.50 O ATOM 304 CB LEU A 19 2.795 33.199 -3.793 1.00 22.32 C ATOM 305 CG LEU A 19 4.010 34.076 -4.095 1.00 3.54 C ATOM 306 CD1 LEU A 19 4.781 34.378 -2.819 1.00 21.13 C ATOM 307 CD2 LEU A 19 4.913 33.404 -5.119 1.00 12.12 C ATOM 0 H LEU A 19 1.836 31.901 -1.846 1.00 53.33 H new ATOM 0 HA LEU A 19 2.141 34.737 -2.441 1.00 60.03 H new ATOM 0 HB2 LEU A 19 3.149 32.241 -3.412 1.00 22.32 H new ATOM 0 HB3 LEU A 19 2.276 32.997 -4.730 1.00 22.32 H new ATOM 0 HG LEU A 19 3.658 35.018 -4.514 1.00 3.54 H new ATOM 0 HD11 LEU A 19 5.642 35.003 -3.054 1.00 21.13 H new ATOM 0 HD12 LEU A 19 4.132 34.902 -2.117 1.00 21.13 H new ATOM 0 HD13 LEU A 19 5.122 33.445 -2.370 1.00 21.13 H new ATOM 0 HD21 LEU A 19 5.772 34.043 -5.321 1.00 12.12 H new ATOM 0 HD22 LEU A 19 5.257 32.446 -4.728 1.00 12.12 H new ATOM 0 HD23 LEU A 19 4.357 33.240 -6.042 1.00 12.12 H new ATOM 319 N LEU A 20 -0.280 32.877 -3.701 1.00 63.32 N ATOM 320 CA LEU A 20 -1.587 32.934 -4.346 1.00 11.10 C ATOM 321 C LEU A 20 -2.615 33.598 -3.435 1.00 62.20 C ATOM 322 O LEU A 20 -3.634 34.107 -3.899 1.00 42.44 O ATOM 323 CB LEU A 20 -2.055 31.527 -4.721 1.00 63.13 C ATOM 324 CG LEU A 20 -1.853 31.120 -6.181 1.00 60.43 C ATOM 325 CD1 LEU A 20 -2.581 32.080 -7.109 1.00 3.21 C ATOM 326 CD2 LEU A 20 -0.370 31.068 -6.521 1.00 34.04 C ATOM 0 H LEU A 20 0.022 31.938 -3.442 1.00 63.32 H new ATOM 0 HA LEU A 20 -1.491 33.532 -5.252 1.00 11.10 H new ATOM 0 HB2 LEU A 20 -1.530 30.811 -4.089 1.00 63.13 H new ATOM 0 HB3 LEU A 20 -3.116 31.443 -4.485 1.00 63.13 H new ATOM 0 HG LEU A 20 -2.272 30.124 -6.321 1.00 60.43 H new ATOM 0 HD11 LEU A 20 -2.426 31.774 -8.144 1.00 3.21 H new ATOM 0 HD12 LEU A 20 -3.647 32.066 -6.883 1.00 3.21 H new ATOM 0 HD13 LEU A 20 -2.193 33.088 -6.967 1.00 3.21 H new ATOM 0 HD21 LEU A 20 -0.246 30.777 -7.564 1.00 34.04 H new ATOM 0 HD22 LEU A 20 0.074 32.051 -6.363 1.00 34.04 H new ATOM 0 HD23 LEU A 20 0.125 30.339 -5.879 1.00 34.04 H new ATOM 338 N GLY A 21 -2.338 33.589 -2.134 1.00 54.54 N ATOM 339 CA GLY A 21 -3.247 34.195 -1.179 1.00 14.30 C ATOM 340 C GLY A 21 -3.192 35.710 -1.206 1.00 72.13 C ATOM 341 O GLY A 21 -4.213 36.379 -1.039 1.00 22.02 O ATOM 0 H GLY A 21 -1.501 33.173 -1.725 1.00 54.54 H new ATOM 0 HA2 GLY A 21 -4.265 33.868 -1.393 1.00 14.30 H new ATOM 0 HA3 GLY A 21 -3.003 33.844 -0.176 1.00 14.30 H new ATOM 345 N LEU A 22 -1.998 36.253 -1.416 1.00 52.02 N ATOM 346 CA LEU A 22 -1.813 37.699 -1.463 1.00 52.32 C ATOM 347 C LEU A 22 -1.882 38.211 -2.899 1.00 32.34 C ATOM 348 O LEU A 22 -2.275 39.351 -3.145 1.00 11.32 O ATOM 349 CB LEU A 22 -0.471 38.082 -0.837 1.00 41.13 C ATOM 350 CG LEU A 22 -0.470 39.341 0.030 1.00 4.41 C ATOM 351 CD1 LEU A 22 -0.989 40.533 -0.759 1.00 12.44 C ATOM 352 CD2 LEU A 22 -1.303 39.126 1.285 1.00 71.52 C ATOM 0 H LEU A 22 -1.144 35.714 -1.556 1.00 52.02 H new ATOM 0 HA LEU A 22 -2.618 38.162 -0.893 1.00 52.32 H new ATOM 0 HB2 LEU A 22 -0.125 37.246 -0.229 1.00 41.13 H new ATOM 0 HB3 LEU A 22 0.256 38.216 -1.638 1.00 41.13 H new ATOM 0 HG LEU A 22 0.556 39.550 0.331 1.00 4.41 H new ATOM 0 HD11 LEU A 22 -0.981 41.420 -0.126 1.00 12.44 H new ATOM 0 HD12 LEU A 22 -0.351 40.701 -1.627 1.00 12.44 H new ATOM 0 HD13 LEU A 22 -2.008 40.334 -1.091 1.00 12.44 H new ATOM 0 HD21 LEU A 22 -1.291 40.033 1.890 1.00 71.52 H new ATOM 0 HD22 LEU A 22 -2.330 38.891 1.004 1.00 71.52 H new ATOM 0 HD23 LEU A 22 -0.886 38.300 1.861 1.00 71.52 H new ATOM 364 N LYS A 23 -1.500 37.359 -3.844 1.00 24.22 N ATOM 365 CA LYS A 23 -1.521 37.722 -5.256 1.00 21.32 C ATOM 366 C LYS A 23 -2.934 37.622 -5.822 1.00 3.00 C ATOM 367 O LYS A 23 -3.220 38.149 -6.897 1.00 72.32 O ATOM 368 CB LYS A 23 -0.577 36.817 -6.050 1.00 64.24 C ATOM 369 CG LYS A 23 0.893 37.064 -5.757 1.00 20.34 C ATOM 370 CD LYS A 23 1.481 38.106 -6.692 1.00 42.43 C ATOM 371 CE LYS A 23 1.635 39.452 -6.001 1.00 2.42 C ATOM 372 NZ LYS A 23 2.336 40.443 -6.864 1.00 65.52 N ATOM 0 H LYS A 23 -1.172 36.411 -3.657 1.00 24.22 H new ATOM 0 HA LYS A 23 -1.185 38.755 -5.345 1.00 21.32 H new ATOM 0 HB2 LYS A 23 -0.813 35.776 -5.828 1.00 64.24 H new ATOM 0 HB3 LYS A 23 -0.756 36.964 -7.115 1.00 64.24 H new ATOM 0 HG2 LYS A 23 1.009 37.394 -4.725 1.00 20.34 H new ATOM 0 HG3 LYS A 23 1.447 36.130 -5.857 1.00 20.34 H new ATOM 0 HD2 LYS A 23 2.453 37.767 -7.051 1.00 42.43 H new ATOM 0 HD3 LYS A 23 0.839 38.216 -7.566 1.00 42.43 H new ATOM 0 HE2 LYS A 23 0.651 39.837 -5.732 1.00 2.42 H new ATOM 0 HE3 LYS A 23 2.191 39.322 -5.073 1.00 2.42 H new ATOM 0 HZ1 LYS A 23 2.421 41.347 -6.356 1.00 65.52 H new ATOM 0 HZ2 LYS A 23 3.285 40.088 -7.100 1.00 65.52 H new ATOM 0 HZ3 LYS A 23 1.793 40.587 -7.739 1.00 65.52 H new ATOM 386 N ASP A 24 -3.812 36.945 -5.091 1.00 55.02 N ATOM 387 CA ASP A 24 -5.197 36.779 -5.520 1.00 25.24 C ATOM 388 C ASP A 24 -5.943 38.108 -5.474 1.00 1.42 C ATOM 389 O ASP A 24 -6.818 38.368 -6.299 1.00 33.30 O ATOM 390 CB ASP A 24 -5.906 35.751 -4.637 1.00 70.31 C ATOM 391 CG ASP A 24 -7.415 35.822 -4.764 1.00 71.21 C ATOM 392 OD1 ASP A 24 -7.925 35.643 -5.890 1.00 51.22 O ATOM 393 OD2 ASP A 24 -8.086 36.055 -3.737 1.00 51.23 O ATOM 0 H ASP A 24 -3.590 36.502 -4.199 1.00 55.02 H new ATOM 0 HA ASP A 24 -5.193 36.421 -6.550 1.00 25.24 H new ATOM 0 HB2 ASP A 24 -5.568 34.750 -4.906 1.00 70.31 H new ATOM 0 HB3 ASP A 24 -5.624 35.913 -3.597 1.00 70.31 H new ATOM 398 N GLN A 25 -5.591 38.946 -4.503 1.00 61.35 N ATOM 399 CA GLN A 25 -6.229 40.248 -4.350 1.00 32.44 C ATOM 400 C GLN A 25 -5.727 41.228 -5.404 1.00 3.41 C ATOM 401 O GLN A 25 -6.283 42.314 -5.573 1.00 20.45 O ATOM 402 CB GLN A 25 -5.966 40.806 -2.950 1.00 31.10 C ATOM 403 CG GLN A 25 -7.137 40.634 -1.996 1.00 72.41 C ATOM 404 CD GLN A 25 -7.012 39.391 -1.137 1.00 2.35 C ATOM 405 OE1 GLN A 25 -7.903 38.541 -1.120 1.00 4.31 O ATOM 406 NE2 GLN A 25 -5.902 39.279 -0.416 1.00 41.02 N ATOM 0 H GLN A 25 -4.868 38.746 -3.812 1.00 61.35 H new ATOM 0 HA GLN A 25 -7.303 40.117 -4.486 1.00 32.44 H new ATOM 0 HB2 GLN A 25 -5.090 40.312 -2.530 1.00 31.10 H new ATOM 0 HB3 GLN A 25 -5.726 41.866 -3.030 1.00 31.10 H new ATOM 0 HG2 GLN A 25 -7.208 41.511 -1.352 1.00 72.41 H new ATOM 0 HG3 GLN A 25 -8.063 40.584 -2.569 1.00 72.41 H new ATOM 0 HE21 GLN A 25 -5.189 40.007 -0.460 1.00 41.02 H new ATOM 0 HE22 GLN A 25 -5.762 38.465 0.182 1.00 41.02 H new ATOM 415 N VAL A 26 -4.671 40.839 -6.111 1.00 43.44 N ATOM 416 CA VAL A 26 -4.093 41.684 -7.150 1.00 72.12 C ATOM 417 C VAL A 26 -4.544 41.236 -8.536 1.00 51.41 C ATOM 418 O VAL A 26 -3.914 40.355 -9.119 1.00 52.53 O ATOM 419 CB VAL A 26 -2.554 41.670 -7.094 1.00 31.13 C ATOM 420 CG1 VAL A 26 -1.974 42.667 -8.085 1.00 11.42 C ATOM 421 CG2 VAL A 26 -2.070 41.966 -5.682 1.00 75.31 C ATOM 0 H VAL A 26 -4.198 39.944 -5.984 1.00 43.44 H new ATOM 0 HA VAL A 26 -4.446 42.699 -6.966 1.00 72.12 H new ATOM 0 HB VAL A 26 -2.207 40.675 -7.372 1.00 31.13 H new ATOM 0 HG11 VAL A 26 -0.886 42.643 -8.031 1.00 11.42 H new ATOM 0 HG12 VAL A 26 -2.293 42.405 -9.094 1.00 11.42 H new ATOM 0 HG13 VAL A 26 -2.327 43.669 -7.842 1.00 11.42 H new ATOM 0 HG21 VAL A 26 -0.980 41.952 -5.661 1.00 75.31 H new ATOM 0 HG22 VAL A 26 -2.427 42.949 -5.374 1.00 75.31 H new ATOM 0 HG23 VAL A 26 -2.456 41.209 -4.999 1.00 75.31 H new