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 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.146 K(o=-0.15,f=-0.89) USER MOD ----------------------------------------------------------------- ATOM 159 N HIS A 11 10.690 23.568 1.727 1.00 23.34 N ATOM 160 CA HIS A 11 10.858 25.008 1.882 1.00 50.42 C ATOM 161 C HIS A 11 10.310 25.752 0.668 1.00 43.44 C ATOM 162 O HIS A 11 9.978 26.934 0.751 1.00 41.40 O ATOM 163 CB HIS A 11 12.334 25.353 2.082 1.00 21.25 C ATOM 164 CG HIS A 11 12.702 25.601 3.513 1.00 41.21 C ATOM 165 ND1 HIS A 11 12.572 24.647 4.500 1.00 41.20 N ATOM 166 CD2 HIS A 11 13.200 26.703 4.120 1.00 4.42 C ATOM 167 CE1 HIS A 11 12.973 25.152 5.653 1.00 52.40 C ATOM 168 NE2 HIS A 11 13.360 26.399 5.450 1.00 74.12 N ATOM 0 HA HIS A 11 10.297 25.321 2.763 1.00 50.42 H new ATOM 0 HB2 HIS A 11 12.945 24.538 1.694 1.00 21.25 H new ATOM 0 HB3 HIS A 11 12.574 26.239 1.495 1.00 21.25 H new ATOM 0 HD2 HIS A 11 13.429 27.646 3.647 1.00 4.42 H new ATOM 0 HE1 HIS A 11 12.983 24.634 6.600 1.00 52.40 H new ATOM 0 HE2 HIS A 11 13.719 27.032 6.164 1.00 74.12 H new ATOM 176 N GLN A 12 10.220 25.052 -0.458 1.00 62.04 N ATOM 177 CA GLN A 12 9.714 25.648 -1.689 1.00 64.45 C ATOM 178 C GLN A 12 8.201 25.490 -1.789 1.00 33.44 C ATOM 179 O GLN A 12 7.519 26.309 -2.405 1.00 41.00 O ATOM 180 CB GLN A 12 10.387 25.007 -2.905 1.00 34.52 C ATOM 181 CG GLN A 12 11.285 25.960 -3.676 1.00 71.34 C ATOM 182 CD GLN A 12 12.608 25.330 -4.064 1.00 61.52 C ATOM 183 OE1 GLN A 12 12.716 24.674 -5.101 1.00 23.54 O ATOM 184 NE2 GLN A 12 13.624 25.526 -3.232 1.00 20.21 N ATOM 0 H GLN A 12 10.491 24.072 -0.544 1.00 62.04 H new ATOM 0 HA GLN A 12 9.949 26.712 -1.671 1.00 64.45 H new ATOM 0 HB2 GLN A 12 10.977 24.152 -2.575 1.00 34.52 H new ATOM 0 HB3 GLN A 12 9.618 24.623 -3.575 1.00 34.52 H new ATOM 0 HG2 GLN A 12 10.768 26.293 -4.576 1.00 71.34 H new ATOM 0 HG3 GLN A 12 11.473 26.846 -3.070 1.00 71.34 H new ATOM 0 HE21 GLN A 12 13.490 26.076 -2.384 1.00 20.21 H new ATOM 0 HE22 GLN A 12 14.539 25.126 -3.441 1.00 20.21 H new ATOM 193 N LYS A 13 7.680 24.431 -1.178 1.00 61.41 N ATOM 194 CA LYS A 13 6.247 24.164 -1.196 1.00 14.40 C ATOM 195 C LYS A 13 5.481 25.254 -0.452 1.00 5.11 C ATOM 196 O LYS A 13 4.425 25.700 -0.900 1.00 31.22 O ATOM 197 CB LYS A 13 5.952 22.800 -0.568 1.00 5.33 C ATOM 198 CG LYS A 13 5.913 21.663 -1.574 1.00 24.03 C ATOM 199 CD LYS A 13 7.311 21.181 -1.926 1.00 11.53 C ATOM 200 CE LYS A 13 7.570 21.268 -3.422 1.00 31.00 C ATOM 201 NZ LYS A 13 8.482 20.188 -3.890 1.00 44.33 N ATOM 0 H LYS A 13 8.230 23.743 -0.664 1.00 61.41 H new ATOM 0 HA LYS A 13 5.918 24.157 -2.235 1.00 14.40 H new ATOM 0 HB2 LYS A 13 6.711 22.583 0.183 1.00 5.33 H new ATOM 0 HB3 LYS A 13 4.995 22.848 -0.049 1.00 5.33 H new ATOM 0 HG2 LYS A 13 5.334 20.835 -1.166 1.00 24.03 H new ATOM 0 HG3 LYS A 13 5.403 21.994 -2.479 1.00 24.03 H new ATOM 0 HD2 LYS A 13 8.049 21.780 -1.392 1.00 11.53 H new ATOM 0 HD3 LYS A 13 7.436 20.151 -1.593 1.00 11.53 H new ATOM 0 HE2 LYS A 13 6.624 21.202 -3.959 1.00 31.00 H new ATOM 0 HE3 LYS A 13 8.005 22.239 -3.660 1.00 31.00 H new ATOM 0 HZ1 LYS A 13 8.634 20.282 -4.915 1.00 44.33 H new ATOM 0 HZ2 LYS A 13 9.394 20.266 -3.396 1.00 44.33 H new ATOM 0 HZ3 LYS A 13 8.056 19.261 -3.686 1.00 44.33 H new ATOM 215 N ARG A 14 6.022 25.680 0.685 1.00 65.31 N ATOM 216 CA ARG A 14 5.390 26.718 1.490 1.00 23.44 C ATOM 217 C ARG A 14 5.228 28.005 0.688 1.00 51.13 C ATOM 218 O ARG A 14 4.390 28.848 1.011 1.00 61.22 O ATOM 219 CB ARG A 14 6.216 26.990 2.749 1.00 32.53 C ATOM 220 CG ARG A 14 5.387 27.475 3.928 1.00 64.33 C ATOM 221 CD ARG A 14 5.950 28.760 4.513 1.00 44.54 C ATOM 222 NE ARG A 14 5.945 29.852 3.542 1.00 65.41 N ATOM 223 CZ ARG A 14 6.502 31.037 3.765 1.00 25.44 C ATOM 224 NH1 ARG A 14 7.106 31.282 4.920 1.00 21.11 N ATOM 225 NH2 ARG A 14 6.457 31.979 2.832 1.00 12.14 N ATOM 0 H ARG A 14 6.896 25.322 1.069 1.00 65.31 H new ATOM 0 HA ARG A 14 4.401 26.365 1.781 1.00 23.44 H new ATOM 0 HB2 ARG A 14 6.739 26.077 3.034 1.00 32.53 H new ATOM 0 HB3 ARG A 14 6.977 27.735 2.520 1.00 32.53 H new ATOM 0 HG2 ARG A 14 4.358 27.640 3.608 1.00 64.33 H new ATOM 0 HG3 ARG A 14 5.361 26.704 4.698 1.00 64.33 H new ATOM 0 HD2 ARG A 14 5.364 29.048 5.386 1.00 44.54 H new ATOM 0 HD3 ARG A 14 6.969 28.586 4.857 1.00 44.54 H new ATOM 0 HE ARG A 14 5.489 29.696 2.643 1.00 65.41 H new ATOM 0 HH11 ARG A 14 7.143 30.560 5.639 1.00 21.11 H new ATOM 0 HH12 ARG A 14 7.533 32.193 5.089 1.00 21.11 H new ATOM 0 HH21 ARG A 14 5.994 31.794 1.942 1.00 12.14 H new ATOM 0 HH22 ARG A 14 6.885 32.889 3.005 1.00 12.14 H new ATOM 239 N ILE A 15 6.034 28.150 -0.358 1.00 64.12 N ATOM 240 CA ILE A 15 5.979 29.334 -1.207 1.00 23.24 C ATOM 241 C ILE A 15 4.928 29.178 -2.300 1.00 42.03 C ATOM 242 O ILE A 15 4.148 30.093 -2.560 1.00 54.31 O ATOM 243 CB ILE A 15 7.344 29.623 -1.859 1.00 60.22 C ATOM 244 CG1 ILE A 15 8.413 29.833 -0.785 1.00 63.31 C ATOM 245 CG2 ILE A 15 7.250 30.841 -2.766 1.00 62.31 C ATOM 246 CD1 ILE A 15 8.141 31.017 0.116 1.00 75.23 C ATOM 0 H ILE A 15 6.733 27.462 -0.638 1.00 64.12 H new ATOM 0 HA ILE A 15 5.709 30.172 -0.564 1.00 23.24 H new ATOM 0 HB ILE A 15 7.630 28.764 -2.465 1.00 60.22 H new ATOM 0 HG12 ILE A 15 8.486 28.932 -0.175 1.00 63.31 H new ATOM 0 HG13 ILE A 15 9.380 29.970 -1.269 1.00 63.31 H new ATOM 0 HG21 ILE A 15 8.222 31.033 -3.220 1.00 62.31 H new ATOM 0 HG22 ILE A 15 6.515 30.656 -3.549 1.00 62.31 H new ATOM 0 HG23 ILE A 15 6.946 31.708 -2.180 1.00 62.31 H new ATOM 0 HD11 ILE A 15 8.940 31.105 0.853 1.00 75.23 H new ATOM 0 HD12 ILE A 15 8.098 31.927 -0.482 1.00 75.23 H new ATOM 0 HD13 ILE A 15 7.189 30.874 0.628 1.00 75.23 H new ATOM 258 N ALA A 16 4.913 28.012 -2.937 1.00 62.41 N ATOM 259 CA ALA A 16 3.955 27.734 -4.000 1.00 64.12 C ATOM 260 C ALA A 16 2.532 27.675 -3.455 1.00 64.53 C ATOM 261 O ALA A 16 1.566 27.857 -4.196 1.00 13.23 O ATOM 262 CB ALA A 16 4.309 26.431 -4.702 1.00 32.12 C ATOM 0 H ALA A 16 5.554 27.244 -2.735 1.00 62.41 H new ATOM 0 HA ALA A 16 4.005 28.548 -4.723 1.00 64.12 H new ATOM 0 HB1 ALA A 16 3.585 26.236 -5.493 1.00 32.12 H new ATOM 0 HB2 ALA A 16 5.307 26.510 -5.134 1.00 32.12 H new ATOM 0 HB3 ALA A 16 4.289 25.613 -3.982 1.00 32.12 H new ATOM 268 N TYR A 17 2.411 27.418 -2.158 1.00 21.52 N ATOM 269 CA TYR A 17 1.105 27.331 -1.515 1.00 25.15 C ATOM 270 C TYR A 17 0.718 28.666 -0.887 1.00 13.23 C ATOM 271 O TYR A 17 -0.464 28.971 -0.729 1.00 34.33 O ATOM 272 CB TYR A 17 1.111 26.235 -0.447 1.00 42.31 C ATOM 273 CG TYR A 17 -0.255 25.947 0.132 1.00 14.22 C ATOM 274 CD1 TYR A 17 -1.290 25.486 -0.673 1.00 43.22 C ATOM 275 CD2 TYR A 17 -0.513 26.137 1.484 1.00 21.32 C ATOM 276 CE1 TYR A 17 -2.540 25.222 -0.149 1.00 12.33 C ATOM 277 CE2 TYR A 17 -1.760 25.874 2.018 1.00 63.13 C ATOM 278 CZ TYR A 17 -2.770 25.417 1.197 1.00 11.23 C ATOM 279 OH TYR A 17 -4.014 25.156 1.725 1.00 61.34 O ATOM 0 H TYR A 17 3.201 27.266 -1.531 1.00 21.52 H new ATOM 0 HA TYR A 17 0.368 27.081 -2.278 1.00 25.15 H new ATOM 0 HB2 TYR A 17 1.513 25.319 -0.880 1.00 42.31 H new ATOM 0 HB3 TYR A 17 1.784 26.528 0.359 1.00 42.31 H new ATOM 0 HD1 TYR A 17 -1.113 25.331 -1.727 1.00 43.22 H new ATOM 0 HD2 TYR A 17 0.275 26.497 2.129 1.00 21.32 H new ATOM 0 HE1 TYR A 17 -3.333 24.865 -0.789 1.00 12.33 H new ATOM 0 HE2 TYR A 17 -1.943 26.025 3.072 1.00 63.13 H new ATOM 0 HH TYR A 17 -4.007 25.344 2.687 1.00 61.34 H new ATOM 289 N SER A 18 1.723 29.460 -0.531 1.00 62.42 N ATOM 290 CA SER A 18 1.489 30.762 0.082 1.00 24.44 C ATOM 291 C SER A 18 1.123 31.801 -0.972 1.00 54.23 C ATOM 292 O SER A 18 0.453 32.792 -0.678 1.00 11.12 O ATOM 293 CB SER A 18 2.730 31.216 0.853 1.00 45.11 C ATOM 294 OG SER A 18 2.601 32.561 1.281 1.00 71.20 O ATOM 0 H SER A 18 2.707 29.224 -0.657 1.00 62.42 H new ATOM 0 HA SER A 18 0.654 30.665 0.776 1.00 24.44 H new ATOM 0 HB2 SER A 18 2.882 30.569 1.717 1.00 45.11 H new ATOM 0 HB3 SER A 18 3.612 31.115 0.220 1.00 45.11 H new ATOM 0 HG SER A 18 3.406 32.827 1.772 1.00 71.20 H new ATOM 300 N LEU A 19 1.566 31.568 -2.203 1.00 1.24 N ATOM 301 CA LEU A 19 1.285 32.484 -3.303 1.00 64.42 C ATOM 302 C LEU A 19 -0.045 32.144 -3.968 1.00 65.14 C ATOM 303 O LEU A 19 -0.815 33.034 -4.330 1.00 34.00 O ATOM 304 CB LEU A 19 2.413 32.432 -4.336 1.00 30.13 C ATOM 305 CG LEU A 19 3.451 33.551 -4.252 1.00 45.10 C ATOM 306 CD1 LEU A 19 4.832 33.026 -4.614 1.00 2.31 C ATOM 307 CD2 LEU A 19 3.063 34.708 -5.161 1.00 64.14 C ATOM 0 H LEU A 19 2.121 30.753 -2.464 1.00 1.24 H new ATOM 0 HA LEU A 19 1.219 33.493 -2.896 1.00 64.42 H new ATOM 0 HB2 LEU A 19 2.928 31.477 -4.234 1.00 30.13 H new ATOM 0 HB3 LEU A 19 1.969 32.450 -5.331 1.00 30.13 H new ATOM 0 HG LEU A 19 3.481 33.916 -3.225 1.00 45.10 H new ATOM 0 HD11 LEU A 19 5.558 33.836 -4.549 1.00 2.31 H new ATOM 0 HD12 LEU A 19 5.112 32.231 -3.922 1.00 2.31 H new ATOM 0 HD13 LEU A 19 4.817 32.633 -5.631 1.00 2.31 H new ATOM 0 HD21 LEU A 19 3.813 35.495 -5.088 1.00 64.14 H new ATOM 0 HD22 LEU A 19 3.004 34.357 -6.191 1.00 64.14 H new ATOM 0 HD23 LEU A 19 2.093 35.101 -4.855 1.00 64.14 H new ATOM 319 N LEU A 20 -0.308 30.851 -4.125 1.00 55.40 N ATOM 320 CA LEU A 20 -1.547 30.393 -4.745 1.00 11.13 C ATOM 321 C LEU A 20 -2.704 30.445 -3.752 1.00 52.33 C ATOM 322 O LEU A 20 -3.846 30.142 -4.097 1.00 44.44 O ATOM 323 CB LEU A 20 -1.379 28.968 -5.274 1.00 45.05 C ATOM 324 CG LEU A 20 -1.053 28.839 -6.763 1.00 52.40 C ATOM 325 CD1 LEU A 20 -2.145 29.480 -7.605 1.00 52.24 C ATOM 326 CD2 LEU A 20 0.298 29.469 -7.070 1.00 30.31 C ATOM 0 H LEU A 20 0.319 30.102 -3.832 1.00 55.40 H new ATOM 0 HA LEU A 20 -1.776 31.059 -5.577 1.00 11.13 H new ATOM 0 HB2 LEU A 20 -0.586 28.482 -4.705 1.00 45.05 H new ATOM 0 HB3 LEU A 20 -2.298 28.417 -5.075 1.00 45.05 H new ATOM 0 HG LEU A 20 -1.003 27.779 -7.014 1.00 52.40 H new ATOM 0 HD11 LEU A 20 -1.896 29.379 -8.661 1.00 52.24 H new ATOM 0 HD12 LEU A 20 -3.095 28.984 -7.407 1.00 52.24 H new ATOM 0 HD13 LEU A 20 -2.227 30.537 -7.351 1.00 52.24 H new ATOM 0 HD21 LEU A 20 0.513 29.368 -8.134 1.00 30.31 H new ATOM 0 HD22 LEU A 20 0.276 30.526 -6.803 1.00 30.31 H new ATOM 0 HD23 LEU A 20 1.074 28.965 -6.493 1.00 30.31 H new ATOM 338 N GLY A 21 -2.401 30.834 -2.517 1.00 52.13 N ATOM 339 CA GLY A 21 -3.427 30.921 -1.494 1.00 42.23 C ATOM 340 C GLY A 21 -3.844 32.351 -1.212 1.00 73.22 C ATOM 341 O GLY A 21 -4.947 32.598 -0.722 1.00 2.33 O ATOM 0 H GLY A 21 -1.464 31.090 -2.207 1.00 52.13 H new ATOM 0 HA2 GLY A 21 -4.299 30.347 -1.808 1.00 42.23 H new ATOM 0 HA3 GLY A 21 -3.059 30.465 -0.575 1.00 42.23 H new ATOM 345 N LEU A 22 -2.962 33.295 -1.521 1.00 30.25 N ATOM 346 CA LEU A 22 -3.244 34.708 -1.296 1.00 1.33 C ATOM 347 C LEU A 22 -3.421 35.445 -2.619 1.00 53.52 C ATOM 348 O LEU A 22 -4.087 36.479 -2.683 1.00 34.04 O ATOM 349 CB LEU A 22 -2.115 35.352 -0.488 1.00 33.51 C ATOM 350 CG LEU A 22 -2.547 36.256 0.667 1.00 35.52 C ATOM 351 CD1 LEU A 22 -1.384 36.505 1.614 1.00 22.10 C ATOM 352 CD2 LEU A 22 -3.098 37.572 0.137 1.00 23.42 C ATOM 0 H LEU A 22 -2.046 33.107 -1.928 1.00 30.25 H new ATOM 0 HA LEU A 22 -4.174 34.782 -0.732 1.00 1.33 H new ATOM 0 HB2 LEU A 22 -1.485 34.559 -0.086 1.00 33.51 H new ATOM 0 HB3 LEU A 22 -1.496 35.937 -1.169 1.00 33.51 H new ATOM 0 HG LEU A 22 -3.338 35.751 1.222 1.00 35.52 H new ATOM 0 HD11 LEU A 22 -1.711 37.150 2.429 1.00 22.10 H new ATOM 0 HD12 LEU A 22 -1.036 35.555 2.020 1.00 22.10 H new ATOM 0 HD13 LEU A 22 -0.571 36.988 1.072 1.00 22.10 H new ATOM 0 HD21 LEU A 22 -3.401 38.203 0.973 1.00 23.42 H new ATOM 0 HD22 LEU A 22 -2.328 38.082 -0.442 1.00 23.42 H new ATOM 0 HD23 LEU A 22 -3.961 37.375 -0.500 1.00 23.42 H new ATOM 364 N LYS A 23 -2.822 34.906 -3.676 1.00 15.24 N ATOM 365 CA LYS A 23 -2.916 35.510 -5.000 1.00 33.53 C ATOM 366 C LYS A 23 -3.962 34.795 -5.850 1.00 44.14 C ATOM 367 O LYS A 23 -4.196 35.164 -7.001 1.00 74.23 O ATOM 368 CB LYS A 23 -1.556 35.465 -5.700 1.00 54.53 C ATOM 369 CG LYS A 23 -1.355 36.584 -6.708 1.00 61.11 C ATOM 370 CD LYS A 23 -0.355 37.612 -6.207 1.00 45.23 C ATOM 371 CE LYS A 23 -0.999 38.590 -5.237 1.00 0.11 C ATOM 372 NZ LYS A 23 -0.109 39.747 -4.943 1.00 10.33 N ATOM 0 H LYS A 23 -2.266 34.052 -3.641 1.00 15.24 H new ATOM 0 HA LYS A 23 -3.221 36.549 -4.878 1.00 33.53 H new ATOM 0 HB2 LYS A 23 -0.768 35.518 -4.949 1.00 54.53 H new ATOM 0 HB3 LYS A 23 -1.449 34.506 -6.207 1.00 54.53 H new ATOM 0 HG2 LYS A 23 -1.006 36.166 -7.652 1.00 61.11 H new ATOM 0 HG3 LYS A 23 -2.310 37.071 -6.908 1.00 61.11 H new ATOM 0 HD2 LYS A 23 0.475 37.104 -5.716 1.00 45.23 H new ATOM 0 HD3 LYS A 23 0.061 38.158 -7.053 1.00 45.23 H new ATOM 0 HE2 LYS A 23 -1.938 38.952 -5.656 1.00 0.11 H new ATOM 0 HE3 LYS A 23 -1.242 38.074 -4.308 1.00 0.11 H new ATOM 0 HZ1 LYS A 23 -0.584 40.390 -4.278 1.00 10.33 H new ATOM 0 HZ2 LYS A 23 0.777 39.405 -4.520 1.00 10.33 H new ATOM 0 HZ3 LYS A 23 0.103 40.255 -5.825 1.00 10.33 H new ATOM 386 N ASP A 24 -4.587 33.773 -5.276 1.00 43.24 N ATOM 387 CA ASP A 24 -5.609 33.009 -5.981 1.00 72.23 C ATOM 388 C ASP A 24 -6.903 32.957 -5.174 1.00 5.41 C ATOM 389 O ASP A 24 -7.997 33.009 -5.734 1.00 61.33 O ATOM 390 CB ASP A 24 -5.112 31.590 -6.263 1.00 33.13 C ATOM 391 CG ASP A 24 -5.340 31.172 -7.702 1.00 21.51 C ATOM 392 OD1 ASP A 24 -5.048 31.980 -8.608 1.00 72.24 O ATOM 393 OD2 ASP A 24 -5.809 30.035 -7.922 1.00 2.40 O ATOM 0 H ASP A 24 -4.404 33.455 -4.324 1.00 43.24 H new ATOM 0 HA ASP A 24 -5.812 33.509 -6.928 1.00 72.23 H new ATOM 0 HB2 ASP A 24 -4.048 31.529 -6.034 1.00 33.13 H new ATOM 0 HB3 ASP A 24 -5.622 30.891 -5.600 1.00 33.13 H new ATOM 398 N GLN A 25 -6.767 32.855 -3.856 1.00 35.33 N ATOM 399 CA GLN A 25 -7.926 32.794 -2.972 1.00 43.50 C ATOM 400 C GLN A 25 -8.266 34.177 -2.425 1.00 24.10 C ATOM 401 O GLN A 25 -8.882 34.303 -1.367 1.00 22.04 O ATOM 402 CB GLN A 25 -7.663 31.826 -1.817 1.00 42.51 C ATOM 403 CG GLN A 25 -8.833 30.903 -1.519 1.00 0.12 C ATOM 404 CD GLN A 25 -8.633 29.509 -2.079 1.00 35.41 C ATOM 405 OE1 GLN A 25 -7.525 28.973 -2.061 1.00 70.40 O ATOM 406 NE2 GLN A 25 -9.709 28.912 -2.580 1.00 42.33 N ATOM 0 H GLN A 25 -5.868 32.813 -3.377 1.00 35.33 H new ATOM 0 HA GLN A 25 -8.776 32.433 -3.552 1.00 43.50 H new ATOM 0 HB2 GLN A 25 -6.786 31.223 -2.052 1.00 42.51 H new ATOM 0 HB3 GLN A 25 -7.425 32.399 -0.921 1.00 42.51 H new ATOM 0 HG2 GLN A 25 -8.976 30.840 -0.440 1.00 0.12 H new ATOM 0 HG3 GLN A 25 -9.744 31.331 -1.937 1.00 0.12 H new ATOM 0 HE21 GLN A 25 -10.608 29.393 -2.575 1.00 42.33 H new ATOM 0 HE22 GLN A 25 -9.636 27.972 -2.970 1.00 42.33 H new ATOM 415 N VAL A 26 -7.860 35.212 -3.153 1.00 44.31 N ATOM 416 CA VAL A 26 -8.122 36.586 -2.741 1.00 43.22 C ATOM 417 C VAL A 26 -9.615 36.892 -2.767 1.00 41.45 C ATOM 418 O VAL A 26 -10.317 36.391 -3.644 1.00 53.42 O ATOM 419 CB VAL A 26 -7.386 37.593 -3.645 1.00 54.25 C ATOM 420 CG1 VAL A 26 -7.843 37.448 -5.089 1.00 34.30 C ATOM 421 CG2 VAL A 26 -7.606 39.014 -3.149 1.00 11.14 C ATOM 0 H VAL A 26 -7.348 35.125 -4.031 1.00 44.31 H new ATOM 0 HA VAL A 26 -7.751 36.687 -1.721 1.00 43.22 H new ATOM 0 HB VAL A 26 -6.318 37.379 -3.603 1.00 54.25 H new ATOM 0 HG11 VAL A 26 -7.312 38.167 -5.713 1.00 34.30 H new ATOM 0 HG12 VAL A 26 -7.630 36.438 -5.438 1.00 34.30 H new ATOM 0 HG13 VAL A 26 -8.915 37.635 -5.152 1.00 34.30 H new ATOM 0 HG21 VAL A 26 -7.079 39.712 -3.799 1.00 11.14 H new ATOM 0 HG22 VAL A 26 -8.672 39.242 -3.160 1.00 11.14 H new ATOM 0 HG23 VAL A 26 -7.225 39.107 -2.132 1.00 11.14 H new