USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 389 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: B 12 HIS : no HE2:sc= -9.18! C(o=-14!,f=-11!) USER MOD Set 1.2: B 13 HIS : no HE2:sc= -4.99! C(o=-14!,f=-13!) USER MOD Set 2.1: A 28 LYS NZ :NH3+ -153:sc=-0.00707 (180deg=0) USER MOD Set 2.2: A 32 LYS NZ :NH3+ -153:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.0056) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.22 X(o=-0.22,f=-0.057) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -5.88 X(o=-5.9,f=-5.8!) USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 11 SER OG : rot 180:sc= 0 USER MOD Single : B 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 21 GLN : amide:sc= -0.195 X(o=-0.19,f=-0.054) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 27 HIS : no HD1:sc= -5.73 X(o=-5.7,f=-5.7!) USER MOD Single : B 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 29 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 204 N HIS A 13 -13.748 -3.418 2.701 1.00 0.00 N ATOM 205 CA HIS A 13 -12.824 -2.998 1.657 1.00 0.00 C ATOM 206 C HIS A 13 -11.917 -1.897 2.187 1.00 0.00 C ATOM 207 O HIS A 13 -10.766 -1.771 1.774 1.00 0.00 O ATOM 208 CB HIS A 13 -13.570 -2.495 0.421 1.00 0.00 C ATOM 209 CG HIS A 13 -14.516 -3.487 -0.173 1.00 0.00 C ATOM 210 ND1 HIS A 13 -14.309 -4.849 -0.133 1.00 0.00 N ATOM 211 CD2 HIS A 13 -15.679 -3.303 -0.836 1.00 0.00 C ATOM 212 CE1 HIS A 13 -15.306 -5.461 -0.748 1.00 0.00 C ATOM 213 NE2 HIS A 13 -16.151 -4.545 -1.182 1.00 0.00 N ATOM 0 HA HIS A 13 -12.228 -3.863 1.366 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -14.125 -1.596 0.687 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.841 -2.207 -0.337 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -16.150 -2.355 -1.053 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -15.411 -6.528 -0.874 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -17.015 -4.730 -1.692 1.00 0.00 H new ATOM 222 N ALA A 14 -12.449 -1.104 3.115 1.00 0.00 N ATOM 223 CA ALA A 14 -11.690 -0.017 3.716 1.00 0.00 C ATOM 224 C ALA A 14 -10.527 -0.569 4.524 1.00 0.00 C ATOM 225 O ALA A 14 -9.426 -0.019 4.506 1.00 0.00 O ATOM 226 CB ALA A 14 -12.592 0.839 4.592 1.00 0.00 C ATOM 0 H ALA A 14 -13.403 -1.196 3.465 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.290 0.610 2.920 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -12.009 1.647 5.034 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.395 1.260 3.986 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -13.019 0.224 5.384 1.00 0.00 H new ATOM 232 N LYS A 15 -10.778 -1.671 5.222 1.00 0.00 N ATOM 233 CA LYS A 15 -9.749 -2.314 6.025 1.00 0.00 C ATOM 234 C LYS A 15 -8.720 -2.994 5.127 1.00 0.00 C ATOM 235 O LYS A 15 -7.579 -3.217 5.532 1.00 0.00 O ATOM 236 CB LYS A 15 -10.375 -3.340 6.973 1.00 0.00 C ATOM 237 CG LYS A 15 -10.900 -2.733 8.264 1.00 0.00 C ATOM 238 CD LYS A 15 -11.787 -3.712 9.018 1.00 0.00 C ATOM 239 CE LYS A 15 -12.071 -3.230 10.432 1.00 0.00 C ATOM 240 NZ LYS A 15 -12.353 -4.362 11.357 1.00 0.00 N ATOM 0 H LYS A 15 -11.685 -2.136 5.247 1.00 0.00 H new ATOM 0 HA LYS A 15 -9.247 -1.548 6.617 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -11.193 -3.845 6.460 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.632 -4.100 7.214 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.062 -2.438 8.896 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -11.464 -1.828 8.039 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -12.727 -3.842 8.481 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -11.304 -4.688 9.055 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.216 -2.663 10.801 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -12.923 -2.550 10.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.542 -3.992 12.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -13.184 -4.888 11.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.531 -4.998 11.389 1.00 0.00 H new ATOM 254 N GLU A 16 -9.132 -3.322 3.903 1.00 0.00 N ATOM 255 CA GLU A 16 -8.245 -3.975 2.946 1.00 0.00 C ATOM 256 C GLU A 16 -7.235 -2.988 2.366 1.00 0.00 C ATOM 257 O GLU A 16 -6.060 -3.315 2.211 1.00 0.00 O ATOM 258 CB GLU A 16 -9.061 -4.610 1.817 1.00 0.00 C ATOM 259 CG GLU A 16 -9.175 -6.121 1.926 1.00 0.00 C ATOM 260 CD GLU A 16 -10.598 -6.582 2.174 1.00 0.00 C ATOM 261 OE1 GLU A 16 -11.533 -5.915 1.682 1.00 0.00 O ATOM 262 OE2 GLU A 16 -10.779 -7.610 2.860 1.00 0.00 O ATOM 0 H GLU A 16 -10.074 -3.146 3.553 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.696 -4.754 3.475 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -10.062 -4.178 1.815 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.602 -4.356 0.861 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -8.804 -6.577 1.008 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -8.537 -6.472 2.737 1.00 0.00 H new ATOM 269 N ILE A 17 -7.696 -1.780 2.050 1.00 0.00 N ATOM 270 CA ILE A 17 -6.821 -0.754 1.492 1.00 0.00 C ATOM 271 C ILE A 17 -5.914 -0.173 2.575 1.00 0.00 C ATOM 272 O ILE A 17 -4.763 0.178 2.311 1.00 0.00 O ATOM 273 CB ILE A 17 -7.638 0.381 0.831 1.00 0.00 C ATOM 274 CG1 ILE A 17 -6.713 1.508 0.348 1.00 0.00 C ATOM 275 CG2 ILE A 17 -8.689 0.913 1.795 1.00 0.00 C ATOM 276 CD1 ILE A 17 -7.447 2.760 -0.083 1.00 0.00 C ATOM 0 H ILE A 17 -8.666 -1.489 2.170 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.206 -1.228 0.727 1.00 0.00 H new ATOM 0 HB ILE A 17 -8.151 -0.027 -0.040 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -6.018 1.763 1.148 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -6.116 1.142 -0.488 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -9.254 1.711 1.313 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -9.367 0.107 2.076 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -8.200 1.303 2.688 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.727 3.510 -0.411 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -8.122 2.521 -0.905 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -8.022 3.152 0.756 1.00 0.00 H new ATOM 288 N GLU A 18 -6.437 -0.082 3.792 1.00 0.00 N ATOM 289 CA GLU A 18 -5.671 0.447 4.912 1.00 0.00 C ATOM 290 C GLU A 18 -4.664 -0.587 5.404 1.00 0.00 C ATOM 291 O GLU A 18 -3.600 -0.240 5.919 1.00 0.00 O ATOM 292 CB GLU A 18 -6.605 0.852 6.053 1.00 0.00 C ATOM 293 CG GLU A 18 -5.940 1.723 7.105 1.00 0.00 C ATOM 294 CD GLU A 18 -5.017 0.936 8.015 1.00 0.00 C ATOM 295 OE1 GLU A 18 -5.305 -0.253 8.268 1.00 0.00 O ATOM 296 OE2 GLU A 18 -4.006 1.509 8.474 1.00 0.00 O ATOM 0 H GLU A 18 -7.387 -0.368 4.027 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.130 1.330 4.571 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.460 1.386 5.639 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.992 -0.048 6.531 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.372 2.512 6.612 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -6.708 2.211 7.706 1.00 0.00 H new ATOM 303 N ARG A 19 -5.009 -1.860 5.237 1.00 0.00 N ATOM 304 CA ARG A 19 -4.136 -2.948 5.659 1.00 0.00 C ATOM 305 C ARG A 19 -2.945 -3.077 4.719 1.00 0.00 C ATOM 306 O ARG A 19 -1.806 -3.235 5.161 1.00 0.00 O ATOM 307 CB ARG A 19 -4.913 -4.266 5.704 1.00 0.00 C ATOM 308 CG ARG A 19 -4.042 -5.476 6.002 1.00 0.00 C ATOM 309 CD ARG A 19 -4.849 -6.606 6.617 1.00 0.00 C ATOM 310 NE ARG A 19 -5.404 -7.498 5.602 1.00 0.00 N ATOM 311 CZ ARG A 19 -4.687 -8.407 4.951 1.00 0.00 C ATOM 312 NH1 ARG A 19 -3.393 -8.544 5.208 1.00 0.00 N ATOM 313 NH2 ARG A 19 -5.263 -9.182 4.042 1.00 0.00 N ATOM 0 H ARG A 19 -5.886 -2.162 4.813 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.766 -2.721 6.659 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.692 -4.193 6.463 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.414 -4.416 4.747 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.572 -5.823 5.082 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.239 -5.189 6.681 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.214 -7.178 7.294 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.659 -6.189 7.215 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.397 -7.418 5.381 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.946 -7.951 5.907 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.845 -9.243 4.707 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.258 -9.080 3.842 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.711 -9.880 3.543 1.00 0.00 H new ATOM 327 N LEU A 20 -3.210 -3.000 3.418 1.00 0.00 N ATOM 328 CA LEU A 20 -2.151 -3.100 2.428 1.00 0.00 C ATOM 329 C LEU A 20 -1.220 -1.900 2.536 1.00 0.00 C ATOM 330 O LEU A 20 -0.013 -2.016 2.326 1.00 0.00 O ATOM 331 CB LEU A 20 -2.743 -3.185 1.021 1.00 0.00 C ATOM 332 CG LEU A 20 -3.714 -4.345 0.797 1.00 0.00 C ATOM 333 CD1 LEU A 20 -4.692 -4.015 -0.321 1.00 0.00 C ATOM 334 CD2 LEU A 20 -2.954 -5.624 0.482 1.00 0.00 C ATOM 0 H LEU A 20 -4.144 -2.869 3.030 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.579 -4.008 2.619 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.261 -2.251 0.804 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.926 -3.271 0.304 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.282 -4.500 1.715 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.375 -4.852 -0.466 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.261 -3.124 -0.055 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.141 -3.832 -1.244 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.661 -6.438 0.326 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.360 -5.481 -0.421 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.295 -5.870 1.315 1.00 0.00 H new ATOM 346 N GLN A 21 -1.791 -0.747 2.872 1.00 0.00 N ATOM 347 CA GLN A 21 -1.017 0.477 3.018 1.00 0.00 C ATOM 348 C GLN A 21 -0.002 0.339 4.146 1.00 0.00 C ATOM 349 O GLN A 21 1.157 0.728 4.003 1.00 0.00 O ATOM 350 CB GLN A 21 -1.943 1.664 3.291 1.00 0.00 C ATOM 351 CG GLN A 21 -1.233 3.007 3.269 1.00 0.00 C ATOM 352 CD GLN A 21 -1.801 3.951 2.227 1.00 0.00 C ATOM 353 OE1 GLN A 21 -1.061 4.562 1.457 1.00 0.00 O ATOM 354 NE2 GLN A 21 -3.123 4.073 2.198 1.00 0.00 N ATOM 0 H GLN A 21 -2.790 -0.637 3.048 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.481 0.654 2.086 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.740 1.671 2.547 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.416 1.529 4.263 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -1.309 3.470 4.253 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -0.173 2.850 3.072 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -3.698 3.547 2.856 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -3.563 4.693 1.518 1.00 0.00 H new ATOM 363 N LYS A 22 -0.441 -0.224 5.267 1.00 0.00 N ATOM 364 CA LYS A 22 0.438 -0.417 6.414 1.00 0.00 C ATOM 365 C LYS A 22 1.639 -1.276 6.031 1.00 0.00 C ATOM 366 O LYS A 22 2.781 -0.949 6.357 1.00 0.00 O ATOM 367 CB LYS A 22 -0.327 -1.071 7.565 1.00 0.00 C ATOM 368 CG LYS A 22 -0.746 -0.094 8.652 1.00 0.00 C ATOM 369 CD LYS A 22 -2.027 -0.538 9.337 1.00 0.00 C ATOM 370 CE LYS A 22 -1.898 -1.941 9.906 1.00 0.00 C ATOM 371 NZ LYS A 22 -1.143 -1.953 11.189 1.00 0.00 N ATOM 0 H LYS A 22 -1.396 -0.553 5.405 1.00 0.00 H new ATOM 0 HA LYS A 22 0.797 0.560 6.738 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.215 -1.561 7.167 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.295 -1.849 8.008 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.051 -0.006 9.390 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.889 0.896 8.218 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.273 0.159 10.138 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.851 -0.508 8.624 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.891 -2.361 10.065 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.394 -2.581 9.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.077 -2.928 11.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.186 -1.576 11.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.637 -1.363 11.888 1.00 0.00 H new ATOM 385 N GLU A 23 1.372 -2.376 5.334 1.00 0.00 N ATOM 386 CA GLU A 23 2.428 -3.283 4.903 1.00 0.00 C ATOM 387 C GLU A 23 3.459 -2.555 4.045 1.00 0.00 C ATOM 388 O GLU A 23 4.667 -2.739 4.214 1.00 0.00 O ATOM 389 CB GLU A 23 1.834 -4.455 4.120 1.00 0.00 C ATOM 390 CG GLU A 23 2.540 -5.778 4.376 1.00 0.00 C ATOM 391 CD GLU A 23 1.612 -6.969 4.243 1.00 0.00 C ATOM 392 OE1 GLU A 23 0.901 -7.056 3.219 1.00 0.00 O ATOM 393 OE2 GLU A 23 1.597 -7.815 5.161 1.00 0.00 O ATOM 0 H GLU A 23 0.433 -2.660 5.056 1.00 0.00 H new ATOM 0 HA GLU A 23 2.928 -3.664 5.793 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.781 -4.558 4.380 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.878 -4.229 3.055 1.00 0.00 H new ATOM 0 HG2 GLU A 23 3.367 -5.886 3.674 1.00 0.00 H new ATOM 0 HG3 GLU A 23 2.971 -5.768 5.377 1.00 0.00 H new ATOM 400 N ILE A 24 2.978 -1.724 3.123 1.00 0.00 N ATOM 401 CA ILE A 24 3.870 -0.973 2.246 1.00 0.00 C ATOM 402 C ILE A 24 4.733 -0.014 3.067 1.00 0.00 C ATOM 403 O ILE A 24 5.873 0.277 2.709 1.00 0.00 O ATOM 404 CB ILE A 24 3.094 -0.210 1.126 1.00 0.00 C ATOM 405 CG1 ILE A 24 2.701 1.216 1.541 1.00 0.00 C ATOM 406 CG2 ILE A 24 1.853 -0.985 0.713 1.00 0.00 C ATOM 407 CD1 ILE A 24 3.614 2.273 0.960 1.00 0.00 C ATOM 0 H ILE A 24 1.985 -1.555 2.965 1.00 0.00 H new ATOM 0 HA ILE A 24 4.519 -1.690 1.744 1.00 0.00 H new ATOM 0 HB ILE A 24 3.775 -0.127 0.279 1.00 0.00 H new ATOM 0 HG12 ILE A 24 1.677 1.412 1.222 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.715 1.289 2.628 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.325 -0.438 -0.068 1.00 0.00 H new ATOM 0 HG22 ILE A 24 2.145 -1.965 0.336 1.00 0.00 H new ATOM 0 HG23 ILE A 24 1.198 -1.109 1.575 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.285 3.259 1.289 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.635 2.099 1.300 1.00 0.00 H new ATOM 0 HD13 ILE A 24 3.581 2.224 -0.128 1.00 0.00 H new ATOM 419 N GLU A 25 4.173 0.463 4.177 1.00 0.00 N ATOM 420 CA GLU A 25 4.882 1.377 5.060 1.00 0.00 C ATOM 421 C GLU A 25 6.130 0.707 5.615 1.00 0.00 C ATOM 422 O GLU A 25 7.212 1.292 5.621 1.00 0.00 O ATOM 423 CB GLU A 25 3.974 1.827 6.205 1.00 0.00 C ATOM 424 CG GLU A 25 4.516 3.015 6.982 1.00 0.00 C ATOM 425 CD GLU A 25 3.443 3.728 7.780 1.00 0.00 C ATOM 426 OE1 GLU A 25 2.261 3.343 7.662 1.00 0.00 O ATOM 427 OE2 GLU A 25 3.785 4.674 8.522 1.00 0.00 O ATOM 0 H GLU A 25 3.229 0.229 4.484 1.00 0.00 H new ATOM 0 HA GLU A 25 5.178 2.255 4.485 1.00 0.00 H new ATOM 0 HB2 GLU A 25 2.995 2.084 5.801 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.827 0.992 6.890 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.301 2.675 7.658 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.976 3.719 6.288 1.00 0.00 H new ATOM 434 N ARG A 26 5.973 -0.533 6.070 1.00 0.00 N ATOM 435 CA ARG A 26 7.093 -1.290 6.612 1.00 0.00 C ATOM 436 C ARG A 26 8.204 -1.394 5.575 1.00 0.00 C ATOM 437 O ARG A 26 9.370 -1.121 5.865 1.00 0.00 O ATOM 438 CB ARG A 26 6.637 -2.687 7.038 1.00 0.00 C ATOM 439 CG ARG A 26 7.636 -3.405 7.932 1.00 0.00 C ATOM 440 CD ARG A 26 7.378 -4.903 7.963 1.00 0.00 C ATOM 441 NE ARG A 26 6.915 -5.351 9.273 1.00 0.00 N ATOM 442 CZ ARG A 26 7.726 -5.580 10.302 1.00 0.00 C ATOM 443 NH1 ARG A 26 9.034 -5.404 10.170 1.00 0.00 N ATOM 444 NH2 ARG A 26 7.229 -5.985 11.463 1.00 0.00 N ATOM 0 H ARG A 26 5.083 -1.032 6.074 1.00 0.00 H new ATOM 0 HA ARG A 26 7.475 -0.767 7.489 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.685 -2.606 7.563 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.460 -3.290 6.147 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.648 -3.216 7.574 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.576 -3.003 8.943 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.634 -5.158 7.209 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.293 -5.434 7.701 1.00 0.00 H new ATOM 0 HE ARG A 26 5.914 -5.496 9.407 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.419 -5.093 9.278 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.655 -5.580 10.960 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.224 -6.121 11.568 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.852 -6.160 12.251 1.00 0.00 H new ATOM 458 N HIS A 27 7.831 -1.780 4.357 1.00 0.00 N ATOM 459 CA HIS A 27 8.793 -1.905 3.271 1.00 0.00 C ATOM 460 C HIS A 27 9.395 -0.545 2.927 1.00 0.00 C ATOM 461 O HIS A 27 10.487 -0.462 2.365 1.00 0.00 O ATOM 462 CB HIS A 27 8.125 -2.509 2.035 1.00 0.00 C ATOM 463 CG HIS A 27 8.681 -3.844 1.647 1.00 0.00 C ATOM 464 ND1 HIS A 27 9.956 -4.013 1.148 1.00 0.00 N ATOM 465 CD2 HIS A 27 8.127 -5.079 1.686 1.00 0.00 C ATOM 466 CE1 HIS A 27 10.162 -5.294 0.897 1.00 0.00 C ATOM 467 NE2 HIS A 27 9.069 -5.961 1.215 1.00 0.00 N ATOM 0 H HIS A 27 6.871 -2.011 4.100 1.00 0.00 H new ATOM 0 HA HIS A 27 9.594 -2.568 3.599 1.00 0.00 H new ATOM 0 HB2 HIS A 27 7.056 -2.610 2.223 1.00 0.00 H new ATOM 0 HB3 HIS A 27 8.238 -1.820 1.198 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.131 -5.325 2.024 1.00 0.00 H new ATOM 0 HE1 HIS A 27 11.070 -5.722 0.499 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.944 -6.969 1.126 1.00 0.00 H new ATOM 476 N LYS A 28 8.675 0.522 3.271 1.00 0.00 N ATOM 477 CA LYS A 28 9.135 1.878 3.001 1.00 0.00 C ATOM 478 C LYS A 28 10.197 2.302 4.009 1.00 0.00 C ATOM 479 O LYS A 28 11.081 3.097 3.696 1.00 0.00 O ATOM 480 CB LYS A 28 7.960 2.856 3.045 1.00 0.00 C ATOM 481 CG LYS A 28 8.286 4.226 2.474 1.00 0.00 C ATOM 482 CD LYS A 28 8.793 5.172 3.550 1.00 0.00 C ATOM 483 CE LYS A 28 7.747 5.398 4.630 1.00 0.00 C ATOM 484 NZ LYS A 28 7.317 6.823 4.697 1.00 0.00 N ATOM 0 H LYS A 28 7.770 0.470 3.738 1.00 0.00 H new ATOM 0 HA LYS A 28 9.576 1.893 2.004 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.123 2.431 2.491 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.633 2.971 4.078 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.039 4.126 1.692 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.396 4.648 2.007 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.698 4.763 3.999 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.064 6.127 3.099 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.881 4.766 4.434 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.151 5.095 5.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.993 7.043 5.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.118 7.439 4.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.539 6.983 4.025 1.00 0.00 H new ATOM 498 N GLN A 29 10.104 1.764 5.220 1.00 0.00 N ATOM 499 CA GLN A 29 11.058 2.087 6.273 1.00 0.00 C ATOM 500 C GLN A 29 12.391 1.395 6.015 1.00 0.00 C ATOM 501 O GLN A 29 13.454 1.955 6.281 1.00 0.00 O ATOM 502 CB GLN A 29 10.507 1.672 7.638 1.00 0.00 C ATOM 503 CG GLN A 29 11.493 1.870 8.777 1.00 0.00 C ATOM 504 CD GLN A 29 11.878 0.566 9.448 1.00 0.00 C ATOM 505 OE1 GLN A 29 12.531 -0.286 8.845 1.00 0.00 O ATOM 506 NE2 GLN A 29 11.475 0.404 10.702 1.00 0.00 N ATOM 0 H GLN A 29 9.378 1.103 5.496 1.00 0.00 H new ATOM 0 HA GLN A 29 11.218 3.165 6.272 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.604 2.246 7.846 1.00 0.00 H new ATOM 0 HB3 GLN A 29 10.215 0.622 7.599 1.00 0.00 H new ATOM 0 HG2 GLN A 29 12.390 2.357 8.395 1.00 0.00 H new ATOM 0 HG3 GLN A 29 11.057 2.541 9.518 1.00 0.00 H new ATOM 0 HE21 GLN A 29 10.936 1.137 11.163 1.00 0.00 H new ATOM 0 HE22 GLN A 29 11.705 -0.453 11.205 1.00 0.00 H new ATOM 515 N SER A 30 12.324 0.176 5.494 1.00 0.00 N ATOM 516 CA SER A 30 13.526 -0.592 5.197 1.00 0.00 C ATOM 517 C SER A 30 14.231 -0.043 3.961 1.00 0.00 C ATOM 518 O SER A 30 15.455 0.079 3.936 1.00 0.00 O ATOM 519 CB SER A 30 13.178 -2.067 4.989 1.00 0.00 C ATOM 520 OG SER A 30 13.104 -2.753 6.226 1.00 0.00 O ATOM 0 H SER A 30 11.451 -0.301 5.269 1.00 0.00 H new ATOM 0 HA SER A 30 14.202 -0.504 6.047 1.00 0.00 H new ATOM 0 HB2 SER A 30 12.225 -2.149 4.467 1.00 0.00 H new ATOM 0 HB3 SER A 30 13.930 -2.535 4.354 1.00 0.00 H new ATOM 0 HG SER A 30 12.879 -3.693 6.066 1.00 0.00 H new ATOM 526 N ILE A 31 13.451 0.288 2.935 1.00 0.00 N ATOM 527 CA ILE A 31 14.007 0.825 1.701 1.00 0.00 C ATOM 528 C ILE A 31 14.400 2.291 1.864 1.00 0.00 C ATOM 529 O ILE A 31 15.232 2.806 1.117 1.00 0.00 O ATOM 530 CB ILE A 31 13.011 0.680 0.535 1.00 0.00 C ATOM 531 CG1 ILE A 31 13.729 0.933 -0.810 1.00 0.00 C ATOM 532 CG2 ILE A 31 11.804 1.594 0.741 1.00 0.00 C ATOM 533 CD1 ILE A 31 13.420 2.262 -1.479 1.00 0.00 C ATOM 0 H ILE A 31 12.435 0.193 2.936 1.00 0.00 H new ATOM 0 HA ILE A 31 14.902 0.247 1.472 1.00 0.00 H new ATOM 0 HB ILE A 31 12.628 -0.340 0.509 1.00 0.00 H new ATOM 0 HG12 ILE A 31 14.805 0.871 -0.644 1.00 0.00 H new ATOM 0 HG13 ILE A 31 13.466 0.130 -1.499 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.112 1.477 -0.093 1.00 0.00 H new ATOM 0 HG22 ILE A 31 11.300 1.328 1.670 1.00 0.00 H new ATOM 0 HG23 ILE A 31 12.137 2.631 0.793 1.00 0.00 H new ATOM 0 HD11 ILE A 31 13.975 2.336 -2.414 1.00 0.00 H new ATOM 0 HD12 ILE A 31 12.352 2.326 -1.685 1.00 0.00 H new ATOM 0 HD13 ILE A 31 13.711 3.078 -0.818 1.00 0.00 H new ATOM 545 N LYS A 32 13.806 2.955 2.851 1.00 0.00 N ATOM 546 CA LYS A 32 14.104 4.356 3.115 1.00 0.00 C ATOM 547 C LYS A 32 15.353 4.479 3.980 1.00 0.00 C ATOM 548 O LYS A 32 16.080 5.469 3.904 1.00 0.00 O ATOM 549 CB LYS A 32 12.921 5.034 3.806 1.00 0.00 C ATOM 550 CG LYS A 32 13.180 6.487 4.173 1.00 0.00 C ATOM 551 CD LYS A 32 12.454 6.878 5.449 1.00 0.00 C ATOM 552 CE LYS A 32 10.948 6.738 5.298 1.00 0.00 C ATOM 553 NZ LYS A 32 10.226 7.944 5.786 1.00 0.00 N ATOM 0 H LYS A 32 13.116 2.544 3.480 1.00 0.00 H new ATOM 0 HA LYS A 32 14.285 4.853 2.162 1.00 0.00 H new ATOM 0 HB2 LYS A 32 12.051 4.983 3.151 1.00 0.00 H new ATOM 0 HB3 LYS A 32 12.672 4.479 4.710 1.00 0.00 H new ATOM 0 HG2 LYS A 32 14.251 6.646 4.299 1.00 0.00 H new ATOM 0 HG3 LYS A 32 12.856 7.133 3.357 1.00 0.00 H new ATOM 0 HD2 LYS A 32 12.798 6.251 6.271 1.00 0.00 H new ATOM 0 HD3 LYS A 32 12.701 7.908 5.708 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.703 6.568 4.250 1.00 0.00 H new ATOM 0 HE3 LYS A 32 10.608 5.863 5.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.271 7.674 6.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 10.746 8.361 6.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 10.155 8.641 5.017 1.00 0.00 H new ATOM 567 N LYS A 33 15.599 3.459 4.799 1.00 0.00 N ATOM 568 CA LYS A 33 16.763 3.447 5.675 1.00 0.00 C ATOM 569 C LYS A 33 18.024 3.121 4.883 1.00 0.00 C ATOM 570 O LYS A 33 19.085 3.700 5.119 1.00 0.00 O ATOM 571 CB LYS A 33 16.573 2.428 6.799 1.00 0.00 C ATOM 572 CG LYS A 33 15.825 2.982 8.001 1.00 0.00 C ATOM 573 CD LYS A 33 16.780 3.397 9.109 1.00 0.00 C ATOM 574 CE LYS A 33 17.646 2.233 9.562 1.00 0.00 C ATOM 575 NZ LYS A 33 17.895 2.264 11.030 1.00 0.00 N ATOM 0 H LYS A 33 15.007 2.632 4.873 1.00 0.00 H new ATOM 0 HA LYS A 33 16.872 4.439 6.114 1.00 0.00 H new ATOM 0 HB2 LYS A 33 16.031 1.566 6.409 1.00 0.00 H new ATOM 0 HB3 LYS A 33 17.550 2.070 7.123 1.00 0.00 H new ATOM 0 HG2 LYS A 33 15.227 3.840 7.695 1.00 0.00 H new ATOM 0 HG3 LYS A 33 15.133 2.229 8.379 1.00 0.00 H new ATOM 0 HD2 LYS A 33 17.416 4.210 8.758 1.00 0.00 H new ATOM 0 HD3 LYS A 33 16.212 3.780 9.956 1.00 0.00 H new ATOM 0 HE2 LYS A 33 17.160 1.294 9.296 1.00 0.00 H new ATOM 0 HE3 LYS A 33 18.598 2.261 9.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 18.489 1.454 11.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 18.381 3.148 11.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 16.988 2.212 11.537 1.00 0.00 H new ATOM 885 N SER B 11 16.797 -1.066 -4.787 1.00 0.00 N ATOM 886 CA SER B 11 15.913 -1.067 -5.942 1.00 0.00 C ATOM 887 C SER B 11 14.866 -2.161 -5.790 1.00 0.00 C ATOM 888 O SER B 11 13.737 -2.031 -6.266 1.00 0.00 O ATOM 889 CB SER B 11 16.713 -1.278 -7.229 1.00 0.00 C ATOM 890 OG SER B 11 15.854 -1.487 -8.335 1.00 0.00 O ATOM 0 HA SER B 11 15.413 -0.100 -6.002 1.00 0.00 H new ATOM 0 HB2 SER B 11 17.345 -0.409 -7.415 1.00 0.00 H new ATOM 0 HB3 SER B 11 17.376 -2.135 -7.112 1.00 0.00 H new ATOM 0 HG SER B 11 16.390 -1.618 -9.145 1.00 0.00 H new ATOM 896 N HIS B 12 15.248 -3.238 -5.110 1.00 0.00 N ATOM 897 CA HIS B 12 14.347 -4.355 -4.880 1.00 0.00 C ATOM 898 C HIS B 12 13.299 -3.971 -3.828 1.00 0.00 C ATOM 899 O HIS B 12 12.101 -4.172 -4.035 1.00 0.00 O ATOM 900 CB HIS B 12 15.164 -5.607 -4.488 1.00 0.00 C ATOM 901 CG HIS B 12 14.649 -6.387 -3.311 1.00 0.00 C ATOM 902 ND1 HIS B 12 13.593 -7.270 -3.392 1.00 0.00 N ATOM 903 CD2 HIS B 12 15.062 -6.409 -2.026 1.00 0.00 C ATOM 904 CE1 HIS B 12 13.378 -7.803 -2.202 1.00 0.00 C ATOM 905 NE2 HIS B 12 14.257 -7.296 -1.356 1.00 0.00 N ATOM 0 H HIS B 12 16.178 -3.358 -4.709 1.00 0.00 H new ATOM 0 HA HIS B 12 13.803 -4.599 -5.793 1.00 0.00 H new ATOM 0 HB2 HIS B 12 15.207 -6.273 -5.350 1.00 0.00 H new ATOM 0 HB3 HIS B 12 16.187 -5.297 -4.274 1.00 0.00 H new ATOM 0 HD1 HIS B 12 13.062 -7.479 -4.237 1.00 0.00 H new ATOM 0 HD2 HIS B 12 15.874 -5.836 -1.604 1.00 0.00 H new ATOM 0 HE1 HIS B 12 12.615 -8.529 -1.962 1.00 0.00 H new ATOM 914 N HIS B 13 13.748 -3.400 -2.710 1.00 0.00 N ATOM 915 CA HIS B 13 12.822 -2.982 -1.666 1.00 0.00 C ATOM 916 C HIS B 13 11.912 -1.884 -2.195 1.00 0.00 C ATOM 917 O HIS B 13 10.760 -1.764 -1.784 1.00 0.00 O ATOM 918 CB HIS B 13 13.566 -2.479 -0.430 1.00 0.00 C ATOM 919 CG HIS B 13 14.514 -3.472 0.163 1.00 0.00 C ATOM 920 ND1 HIS B 13 14.309 -4.833 0.121 1.00 0.00 N ATOM 921 CD2 HIS B 13 15.677 -3.287 0.826 1.00 0.00 C ATOM 922 CE1 HIS B 13 15.306 -5.445 0.734 1.00 0.00 C ATOM 923 NE2 HIS B 13 16.150 -4.528 1.170 1.00 0.00 N ATOM 0 H HIS B 13 14.732 -3.220 -2.509 1.00 0.00 H new ATOM 0 HA HIS B 13 12.227 -3.848 -1.376 1.00 0.00 H new ATOM 0 HB2 HIS B 13 14.120 -1.578 -0.695 1.00 0.00 H new ATOM 0 HB3 HIS B 13 12.836 -2.193 0.328 1.00 0.00 H new ATOM 0 HD1 HIS B 13 13.512 -5.296 -0.315 1.00 0.00 H new ATOM 0 HD2 HIS B 13 16.146 -2.339 1.044 1.00 0.00 H new ATOM 0 HE1 HIS B 13 15.413 -6.513 0.857 1.00 0.00 H new ATOM 932 N ALA B 14 12.442 -1.086 -3.120 1.00 0.00 N ATOM 933 CA ALA B 14 11.680 0.001 -3.717 1.00 0.00 C ATOM 934 C ALA B 14 10.518 -0.553 -4.525 1.00 0.00 C ATOM 935 O ALA B 14 9.416 -0.006 -4.503 1.00 0.00 O ATOM 936 CB ALA B 14 12.579 0.861 -4.594 1.00 0.00 C ATOM 0 H ALA B 14 13.396 -1.174 -3.470 1.00 0.00 H new ATOM 0 HA ALA B 14 11.280 0.626 -2.919 1.00 0.00 H new ATOM 0 HB1 ALA B 14 11.994 1.669 -5.033 1.00 0.00 H new ATOM 0 HB2 ALA B 14 13.382 1.282 -3.989 1.00 0.00 H new ATOM 0 HB3 ALA B 14 13.005 0.249 -5.389 1.00 0.00 H new ATOM 942 N LYS B 15 10.770 -1.651 -5.228 1.00 0.00 N ATOM 943 CA LYS B 15 9.741 -2.294 -6.033 1.00 0.00 C ATOM 944 C LYS B 15 8.713 -2.975 -5.135 1.00 0.00 C ATOM 945 O LYS B 15 7.571 -3.197 -5.540 1.00 0.00 O ATOM 946 CB LYS B 15 10.369 -3.317 -6.981 1.00 0.00 C ATOM 947 CG LYS B 15 10.890 -2.710 -8.273 1.00 0.00 C ATOM 948 CD LYS B 15 11.776 -3.686 -9.030 1.00 0.00 C ATOM 949 CE LYS B 15 12.058 -3.202 -10.443 1.00 0.00 C ATOM 950 NZ LYS B 15 12.340 -4.332 -11.371 1.00 0.00 N ATOM 0 H LYS B 15 11.678 -2.114 -5.256 1.00 0.00 H new ATOM 0 HA LYS B 15 9.238 -1.530 -6.625 1.00 0.00 H new ATOM 0 HB2 LYS B 15 11.190 -3.819 -6.468 1.00 0.00 H new ATOM 0 HB3 LYS B 15 9.629 -4.080 -7.221 1.00 0.00 H new ATOM 0 HG2 LYS B 15 10.050 -2.416 -8.903 1.00 0.00 H new ATOM 0 HG3 LYS B 15 11.453 -1.804 -8.049 1.00 0.00 H new ATOM 0 HD2 LYS B 15 12.716 -3.816 -8.494 1.00 0.00 H new ATOM 0 HD3 LYS B 15 11.293 -4.663 -9.068 1.00 0.00 H new ATOM 0 HE2 LYS B 15 11.202 -2.636 -10.810 1.00 0.00 H new ATOM 0 HE3 LYS B 15 12.909 -2.521 -10.431 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 12.527 -3.960 -12.324 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 13.172 -4.858 -11.035 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 11.518 -4.968 -11.403 1.00 0.00 H new ATOM 964 N GLU B 16 9.125 -3.306 -3.913 1.00 0.00 N ATOM 965 CA GLU B 16 8.240 -3.963 -2.956 1.00 0.00 C ATOM 966 C GLU B 16 7.227 -2.978 -2.376 1.00 0.00 C ATOM 967 O GLU B 16 6.052 -3.306 -2.223 1.00 0.00 O ATOM 968 CB GLU B 16 9.055 -4.598 -1.829 1.00 0.00 C ATOM 969 CG GLU B 16 9.169 -6.110 -1.938 1.00 0.00 C ATOM 970 CD GLU B 16 10.592 -6.570 -2.186 1.00 0.00 C ATOM 971 OE1 GLU B 16 11.527 -5.903 -1.695 1.00 0.00 O ATOM 972 OE2 GLU B 16 10.772 -7.598 -2.873 1.00 0.00 O ATOM 0 H GLU B 16 10.067 -3.130 -3.563 1.00 0.00 H new ATOM 0 HA GLU B 16 7.693 -4.743 -3.486 1.00 0.00 H new ATOM 0 HB2 GLU B 16 10.056 -4.166 -1.827 1.00 0.00 H new ATOM 0 HB3 GLU B 16 8.597 -4.344 -0.873 1.00 0.00 H new ATOM 0 HG2 GLU B 16 8.798 -6.566 -1.020 1.00 0.00 H new ATOM 0 HG3 GLU B 16 8.531 -6.461 -2.749 1.00 0.00 H new ATOM 979 N ILE B 17 7.687 -1.771 -2.054 1.00 0.00 N ATOM 980 CA ILE B 17 6.810 -0.746 -1.494 1.00 0.00 C ATOM 981 C ILE B 17 5.902 -0.165 -2.575 1.00 0.00 C ATOM 982 O ILE B 17 4.750 0.183 -2.311 1.00 0.00 O ATOM 983 CB ILE B 17 7.625 0.388 -0.830 1.00 0.00 C ATOM 984 CG1 ILE B 17 6.699 1.512 -0.346 1.00 0.00 C ATOM 985 CG2 ILE B 17 8.675 0.923 -1.793 1.00 0.00 C ATOM 986 CD1 ILE B 17 7.431 2.764 0.089 1.00 0.00 C ATOM 0 H ILE B 17 8.658 -1.480 -2.171 1.00 0.00 H new ATOM 0 HA ILE B 17 6.195 -1.222 -0.730 1.00 0.00 H new ATOM 0 HB ILE B 17 8.138 -0.021 0.040 1.00 0.00 H new ATOM 0 HG12 ILE B 17 6.005 1.768 -1.147 1.00 0.00 H new ATOM 0 HG13 ILE B 17 6.102 1.144 0.488 1.00 0.00 H new ATOM 0 HG21 ILE B 17 9.239 1.720 -1.310 1.00 0.00 H new ATOM 0 HG22 ILE B 17 9.353 0.118 -2.076 1.00 0.00 H new ATOM 0 HG23 ILE B 17 8.185 1.314 -2.685 1.00 0.00 H new ATOM 0 HD11 ILE B 17 6.709 3.512 0.417 1.00 0.00 H new ATOM 0 HD12 ILE B 17 8.105 2.524 0.912 1.00 0.00 H new ATOM 0 HD13 ILE B 17 8.007 3.158 -0.748 1.00 0.00 H new ATOM 998 N GLU B 18 6.424 -0.071 -3.792 1.00 0.00 N ATOM 999 CA GLU B 18 5.656 0.459 -4.911 1.00 0.00 C ATOM 1000 C GLU B 18 4.651 -0.574 -5.405 1.00 0.00 C ATOM 1001 O GLU B 18 3.586 -0.227 -5.918 1.00 0.00 O ATOM 1002 CB GLU B 18 6.591 0.866 -6.052 1.00 0.00 C ATOM 1003 CG GLU B 18 5.924 1.740 -7.102 1.00 0.00 C ATOM 1004 CD GLU B 18 5.001 0.955 -8.013 1.00 0.00 C ATOM 1005 OE1 GLU B 18 5.289 -0.234 -8.269 1.00 0.00 O ATOM 1006 OE2 GLU B 18 3.989 1.528 -8.470 1.00 0.00 O ATOM 0 H GLU B 18 7.375 -0.355 -4.029 1.00 0.00 H new ATOM 0 HA GLU B 18 5.113 1.340 -4.568 1.00 0.00 H new ATOM 0 HB2 GLU B 18 7.446 1.399 -5.637 1.00 0.00 H new ATOM 0 HB3 GLU B 18 6.978 -0.033 -6.532 1.00 0.00 H new ATOM 0 HG2 GLU B 18 5.356 2.527 -6.607 1.00 0.00 H new ATOM 0 HG3 GLU B 18 6.691 2.230 -7.702 1.00 0.00 H new ATOM 1013 N ARG B 19 4.995 -1.847 -5.240 1.00 0.00 N ATOM 1014 CA ARG B 19 4.124 -2.935 -5.664 1.00 0.00 C ATOM 1015 C ARG B 19 2.932 -3.067 -4.724 1.00 0.00 C ATOM 1016 O ARG B 19 1.793 -3.222 -5.167 1.00 0.00 O ATOM 1017 CB ARG B 19 4.900 -4.252 -5.712 1.00 0.00 C ATOM 1018 CG ARG B 19 4.030 -5.461 -6.013 1.00 0.00 C ATOM 1019 CD ARG B 19 4.839 -6.591 -6.630 1.00 0.00 C ATOM 1020 NE ARG B 19 5.394 -7.484 -5.618 1.00 0.00 N ATOM 1021 CZ ARG B 19 4.677 -8.395 -4.968 1.00 0.00 C ATOM 1022 NH1 ARG B 19 3.384 -8.532 -5.227 1.00 0.00 N ATOM 1023 NH2 ARG B 19 5.254 -9.172 -4.062 1.00 0.00 N ATOM 0 H ARG B 19 5.872 -2.150 -4.815 1.00 0.00 H new ATOM 0 HA ARG B 19 3.756 -2.706 -6.664 1.00 0.00 H new ATOM 0 HB2 ARG B 19 5.679 -4.177 -6.471 1.00 0.00 H new ATOM 0 HB3 ARG B 19 5.400 -4.404 -4.756 1.00 0.00 H new ATOM 0 HG2 ARG B 19 3.559 -5.809 -5.094 1.00 0.00 H new ATOM 0 HG3 ARG B 19 3.228 -5.173 -6.693 1.00 0.00 H new ATOM 0 HD2 ARG B 19 4.205 -7.162 -7.308 1.00 0.00 H new ATOM 0 HD3 ARG B 19 5.649 -6.172 -7.227 1.00 0.00 H new ATOM 0 HE ARG B 19 6.387 -7.405 -5.397 1.00 0.00 H new ATOM 0 HH11 ARG B 19 2.938 -7.938 -5.926 1.00 0.00 H new ATOM 0 HH12 ARG B 19 2.835 -9.232 -4.727 1.00 0.00 H new ATOM 0 HH21 ARG B 19 6.249 -9.071 -3.863 1.00 0.00 H new ATOM 0 HH22 ARG B 19 4.703 -9.871 -3.564 1.00 0.00 H new ATOM 1037 N LEU B 20 3.198 -2.992 -3.423 1.00 0.00 N ATOM 1038 CA LEU B 20 2.138 -3.094 -2.433 1.00 0.00 C ATOM 1039 C LEU B 20 1.206 -1.895 -2.539 1.00 0.00 C ATOM 1040 O LEU B 20 -0.001 -2.012 -2.330 1.00 0.00 O ATOM 1041 CB LEU B 20 2.730 -3.182 -1.026 1.00 0.00 C ATOM 1042 CG LEU B 20 3.703 -4.342 -0.804 1.00 0.00 C ATOM 1043 CD1 LEU B 20 4.680 -4.012 0.313 1.00 0.00 C ATOM 1044 CD2 LEU B 20 2.943 -5.622 -0.490 1.00 0.00 C ATOM 0 H LEU B 20 4.132 -2.862 -3.035 1.00 0.00 H new ATOM 0 HA LEU B 20 1.566 -4.002 -2.626 1.00 0.00 H new ATOM 0 HB2 LEU B 20 3.246 -2.248 -0.807 1.00 0.00 H new ATOM 0 HB3 LEU B 20 1.913 -3.271 -0.310 1.00 0.00 H new ATOM 0 HG LEU B 20 4.271 -4.496 -1.722 1.00 0.00 H new ATOM 0 HD11 LEU B 20 5.364 -4.848 0.457 1.00 0.00 H new ATOM 0 HD12 LEU B 20 5.248 -3.120 0.048 1.00 0.00 H new ATOM 0 HD13 LEU B 20 4.129 -3.831 1.236 1.00 0.00 H new ATOM 0 HD21 LEU B 20 3.651 -6.437 -0.335 1.00 0.00 H new ATOM 0 HD22 LEU B 20 2.349 -5.480 0.413 1.00 0.00 H new ATOM 0 HD23 LEU B 20 2.284 -5.867 -1.323 1.00 0.00 H new ATOM 1056 N GLN B 21 1.778 -0.742 -2.872 1.00 0.00 N ATOM 1057 CA GLN B 21 1.003 0.483 -3.015 1.00 0.00 C ATOM 1058 C GLN B 21 -0.014 0.345 -4.144 1.00 0.00 C ATOM 1059 O GLN B 21 -1.171 0.733 -3.999 1.00 0.00 O ATOM 1060 CB GLN B 21 1.928 1.671 -3.287 1.00 0.00 C ATOM 1061 CG GLN B 21 1.217 3.014 -3.263 1.00 0.00 C ATOM 1062 CD GLN B 21 1.784 3.954 -2.217 1.00 0.00 C ATOM 1063 OE1 GLN B 21 1.042 4.564 -1.447 1.00 0.00 O ATOM 1064 NE2 GLN B 21 3.106 4.078 -2.188 1.00 0.00 N ATOM 0 H GLN B 21 2.777 -0.632 -3.048 1.00 0.00 H new ATOM 0 HA GLN B 21 0.468 0.659 -2.082 1.00 0.00 H new ATOM 0 HB2 GLN B 21 2.725 1.678 -2.543 1.00 0.00 H new ATOM 0 HB3 GLN B 21 2.401 1.537 -4.260 1.00 0.00 H new ATOM 0 HG2 GLN B 21 1.295 3.480 -4.245 1.00 0.00 H new ATOM 0 HG3 GLN B 21 0.156 2.856 -3.068 1.00 0.00 H new ATOM 0 HE21 GLN B 21 3.682 3.553 -2.846 1.00 0.00 H new ATOM 0 HE22 GLN B 21 3.545 4.699 -1.508 1.00 0.00 H new ATOM 1073 N LYS B 22 0.426 -0.214 -5.267 1.00 0.00 N ATOM 1074 CA LYS B 22 -0.452 -0.405 -6.413 1.00 0.00 C ATOM 1075 C LYS B 22 -1.653 -1.265 -6.032 1.00 0.00 C ATOM 1076 O LYS B 22 -2.795 -0.938 -6.356 1.00 0.00 O ATOM 1077 CB LYS B 22 0.312 -1.057 -7.567 1.00 0.00 C ATOM 1078 CG LYS B 22 0.729 -0.077 -8.651 1.00 0.00 C ATOM 1079 CD LYS B 22 2.012 -0.519 -9.337 1.00 0.00 C ATOM 1080 CE LYS B 22 1.882 -1.921 -9.910 1.00 0.00 C ATOM 1081 NZ LYS B 22 1.127 -1.930 -11.193 1.00 0.00 N ATOM 0 H LYS B 22 1.382 -0.541 -5.406 1.00 0.00 H new ATOM 0 HA LYS B 22 -0.811 0.573 -6.735 1.00 0.00 H new ATOM 0 HB2 LYS B 22 1.201 -1.548 -7.172 1.00 0.00 H new ATOM 0 HB3 LYS B 22 -0.311 -1.834 -8.011 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -0.068 0.011 -9.389 1.00 0.00 H new ATOM 0 HG3 LYS B 22 0.870 0.912 -8.215 1.00 0.00 H new ATOM 0 HD2 LYS B 22 2.258 0.180 -10.136 1.00 0.00 H new ATOM 0 HD3 LYS B 22 2.836 -0.491 -8.624 1.00 0.00 H new ATOM 0 HE2 LYS B 22 2.875 -2.341 -10.071 1.00 0.00 H new ATOM 0 HE3 LYS B 22 1.378 -2.563 -9.188 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 1.061 -2.905 -11.550 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 0.170 -1.553 -11.036 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 1.621 -1.338 -11.891 1.00 0.00 H new ATOM 1095 N GLU B 23 -1.385 -2.367 -5.338 1.00 0.00 N ATOM 1096 CA GLU B 23 -2.442 -3.276 -4.908 1.00 0.00 C ATOM 1097 C GLU B 23 -3.473 -2.549 -4.049 1.00 0.00 C ATOM 1098 O GLU B 23 -4.680 -2.733 -4.219 1.00 0.00 O ATOM 1099 CB GLU B 23 -1.847 -4.450 -4.128 1.00 0.00 C ATOM 1100 CG GLU B 23 -2.552 -5.771 -4.386 1.00 0.00 C ATOM 1101 CD GLU B 23 -1.623 -6.962 -4.256 1.00 0.00 C ATOM 1102 OE1 GLU B 23 -0.912 -7.051 -3.234 1.00 0.00 O ATOM 1103 OE2 GLU B 23 -1.607 -7.806 -5.177 1.00 0.00 O ATOM 0 H GLU B 23 -0.445 -2.652 -5.062 1.00 0.00 H new ATOM 0 HA GLU B 23 -2.943 -3.656 -5.798 1.00 0.00 H new ATOM 0 HB2 GLU B 23 -0.794 -4.553 -4.389 1.00 0.00 H new ATOM 0 HB3 GLU B 23 -1.891 -4.227 -3.062 1.00 0.00 H new ATOM 0 HG2 GLU B 23 -3.378 -5.881 -3.684 1.00 0.00 H new ATOM 0 HG3 GLU B 23 -2.984 -5.759 -5.387 1.00 0.00 H new ATOM 1110 N ILE B 24 -2.993 -1.721 -3.126 1.00 0.00 N ATOM 1111 CA ILE B 24 -3.884 -0.971 -2.248 1.00 0.00 C ATOM 1112 C ILE B 24 -4.748 -0.012 -3.067 1.00 0.00 C ATOM 1113 O ILE B 24 -5.889 0.278 -2.707 1.00 0.00 O ATOM 1114 CB ILE B 24 -3.108 -0.210 -1.126 1.00 0.00 C ATOM 1115 CG1 ILE B 24 -2.716 1.217 -1.539 1.00 0.00 C ATOM 1116 CG2 ILE B 24 -1.866 -0.985 -0.715 1.00 0.00 C ATOM 1117 CD1 ILE B 24 -3.629 2.273 -0.957 1.00 0.00 C ATOM 0 H ILE B 24 -1.999 -1.553 -2.967 1.00 0.00 H new ATOM 0 HA ILE B 24 -4.533 -1.689 -1.746 1.00 0.00 H new ATOM 0 HB ILE B 24 -3.788 -0.130 -0.278 1.00 0.00 H new ATOM 0 HG12 ILE B 24 -1.693 1.413 -1.220 1.00 0.00 H new ATOM 0 HG13 ILE B 24 -2.730 1.291 -2.626 1.00 0.00 H new ATOM 0 HG21 ILE B 24 -1.339 -0.439 0.067 1.00 0.00 H new ATOM 0 HG22 ILE B 24 -2.157 -1.966 -0.340 1.00 0.00 H new ATOM 0 HG23 ILE B 24 -1.211 -1.106 -1.578 1.00 0.00 H new ATOM 0 HD11 ILE B 24 -3.300 3.259 -1.285 1.00 0.00 H new ATOM 0 HD12 ILE B 24 -4.650 2.099 -1.297 1.00 0.00 H new ATOM 0 HD13 ILE B 24 -3.596 2.223 0.131 1.00 0.00 H new ATOM 1129 N GLU B 25 -4.189 0.468 -4.176 1.00 0.00 N ATOM 1130 CA GLU B 25 -4.899 1.383 -5.056 1.00 0.00 C ATOM 1131 C GLU B 25 -6.146 0.712 -5.613 1.00 0.00 C ATOM 1132 O GLU B 25 -7.229 1.297 -5.617 1.00 0.00 O ATOM 1133 CB GLU B 25 -3.991 1.835 -6.202 1.00 0.00 C ATOM 1134 CG GLU B 25 -4.535 3.025 -6.976 1.00 0.00 C ATOM 1135 CD GLU B 25 -3.463 3.742 -7.773 1.00 0.00 C ATOM 1136 OE1 GLU B 25 -2.280 3.358 -7.656 1.00 0.00 O ATOM 1137 OE2 GLU B 25 -3.805 4.688 -8.512 1.00 0.00 O ATOM 0 H GLU B 25 -3.245 0.236 -4.484 1.00 0.00 H new ATOM 0 HA GLU B 25 -5.195 2.259 -4.479 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -3.011 2.092 -5.799 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -3.845 1.001 -6.889 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -5.319 2.686 -7.652 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -4.995 3.726 -6.280 1.00 0.00 H new ATOM 1144 N ARG B 26 -5.989 -0.526 -6.070 1.00 0.00 N ATOM 1145 CA ARG B 26 -7.108 -1.283 -6.613 1.00 0.00 C ATOM 1146 C ARG B 26 -8.219 -1.390 -5.576 1.00 0.00 C ATOM 1147 O ARG B 26 -9.386 -1.117 -5.866 1.00 0.00 O ATOM 1148 CB ARG B 26 -6.653 -2.679 -7.043 1.00 0.00 C ATOM 1149 CG ARG B 26 -7.650 -3.396 -7.938 1.00 0.00 C ATOM 1150 CD ARG B 26 -7.391 -4.893 -7.972 1.00 0.00 C ATOM 1151 NE ARG B 26 -6.928 -5.338 -9.284 1.00 0.00 N ATOM 1152 CZ ARG B 26 -7.739 -5.565 -10.312 1.00 0.00 C ATOM 1153 NH1 ARG B 26 -9.046 -5.390 -10.180 1.00 0.00 N ATOM 1154 NH2 ARG B 26 -7.242 -5.968 -11.474 1.00 0.00 N ATOM 0 H ARG B 26 -5.099 -1.024 -6.075 1.00 0.00 H new ATOM 0 HA ARG B 26 -7.490 -0.758 -7.489 1.00 0.00 H new ATOM 0 HB2 ARG B 26 -5.701 -2.596 -7.567 1.00 0.00 H new ATOM 0 HB3 ARG B 26 -6.475 -3.284 -6.154 1.00 0.00 H new ATOM 0 HG2 ARG B 26 -8.662 -3.209 -7.580 1.00 0.00 H new ATOM 0 HG3 ARG B 26 -7.590 -2.992 -8.949 1.00 0.00 H new ATOM 0 HD2 ARG B 26 -6.646 -5.149 -7.218 1.00 0.00 H new ATOM 0 HD3 ARG B 26 -8.306 -5.425 -7.710 1.00 0.00 H new ATOM 0 HE ARG B 26 -5.927 -5.482 -9.418 1.00 0.00 H new ATOM 0 HH11 ARG B 26 -9.432 -5.080 -9.288 1.00 0.00 H new ATOM 0 HH12 ARG B 26 -9.666 -5.565 -10.971 1.00 0.00 H new ATOM 0 HH21 ARG B 26 -6.237 -6.104 -11.579 1.00 0.00 H new ATOM 0 HH22 ARG B 26 -7.865 -6.142 -12.262 1.00 0.00 H new ATOM 1168 N HIS B 27 -7.845 -1.777 -4.360 1.00 0.00 N ATOM 1169 CA HIS B 27 -8.807 -1.905 -3.274 1.00 0.00 C ATOM 1170 C HIS B 27 -9.410 -0.546 -2.927 1.00 0.00 C ATOM 1171 O HIS B 27 -10.502 -0.466 -2.364 1.00 0.00 O ATOM 1172 CB HIS B 27 -8.138 -2.511 -2.038 1.00 0.00 C ATOM 1173 CG HIS B 27 -8.694 -3.848 -1.654 1.00 0.00 C ATOM 1174 ND1 HIS B 27 -9.969 -4.019 -1.156 1.00 0.00 N ATOM 1175 CD2 HIS B 27 -8.139 -5.083 -1.695 1.00 0.00 C ATOM 1176 CE1 HIS B 27 -10.174 -5.301 -0.907 1.00 0.00 C ATOM 1177 NE2 HIS B 27 -9.080 -5.966 -1.227 1.00 0.00 N ATOM 0 H HIS B 27 -6.885 -2.007 -4.104 1.00 0.00 H new ATOM 0 HA HIS B 27 -9.607 -2.568 -3.603 1.00 0.00 H new ATOM 0 HB2 HIS B 27 -7.069 -2.611 -2.225 1.00 0.00 H new ATOM 0 HB3 HIS B 27 -8.252 -1.824 -1.199 1.00 0.00 H new ATOM 0 HD2 HIS B 27 -7.143 -5.327 -2.033 1.00 0.00 H new ATOM 0 HE1 HIS B 27 -11.082 -5.731 -0.510 1.00 0.00 H new ATOM 0 HE2 HIS B 27 -8.954 -6.974 -1.140 1.00 0.00 H new ATOM 1186 N LYS B 28 -8.690 0.521 -3.268 1.00 0.00 N ATOM 1187 CA LYS B 28 -9.152 1.876 -2.995 1.00 0.00 C ATOM 1188 C LYS B 28 -10.214 2.301 -4.003 1.00 0.00 C ATOM 1189 O LYS B 28 -11.098 3.096 -3.688 1.00 0.00 O ATOM 1190 CB LYS B 28 -7.977 2.855 -3.038 1.00 0.00 C ATOM 1191 CG LYS B 28 -8.304 4.225 -2.464 1.00 0.00 C ATOM 1192 CD LYS B 28 -8.812 5.172 -3.540 1.00 0.00 C ATOM 1193 CE LYS B 28 -7.766 5.402 -4.619 1.00 0.00 C ATOM 1194 NZ LYS B 28 -7.337 6.826 -4.683 1.00 0.00 N ATOM 0 H LYS B 28 -7.784 0.471 -3.734 1.00 0.00 H new ATOM 0 HA LYS B 28 -9.594 1.889 -1.999 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -7.140 2.429 -2.485 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -7.650 2.972 -4.071 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -9.057 4.123 -1.682 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -7.414 4.647 -1.997 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -9.716 4.762 -3.990 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -9.085 6.125 -3.088 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -6.899 4.770 -4.425 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -8.170 5.101 -5.586 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -6.624 6.940 -5.431 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -8.159 7.427 -4.894 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -6.928 7.107 -3.769 1.00 0.00 H new ATOM 1208 N GLN B 29 -10.120 1.767 -5.215 1.00 0.00 N ATOM 1209 CA GLN B 29 -11.076 2.090 -6.266 1.00 0.00 C ATOM 1210 C GLN B 29 -12.408 1.398 -6.010 1.00 0.00 C ATOM 1211 O GLN B 29 -13.472 1.957 -6.274 1.00 0.00 O ATOM 1212 CB GLN B 29 -10.525 1.678 -7.632 1.00 0.00 C ATOM 1213 CG GLN B 29 -11.512 1.878 -8.771 1.00 0.00 C ATOM 1214 CD GLN B 29 -11.897 0.575 -9.445 1.00 0.00 C ATOM 1215 OE1 GLN B 29 -12.548 -0.279 -8.844 1.00 0.00 O ATOM 1216 NE2 GLN B 29 -11.493 0.416 -10.700 1.00 0.00 N ATOM 0 H GLN B 29 -9.392 1.109 -5.494 1.00 0.00 H new ATOM 0 HA GLN B 29 -11.237 3.168 -6.262 1.00 0.00 H new ATOM 0 HB2 GLN B 29 -9.622 2.253 -7.839 1.00 0.00 H new ATOM 0 HB3 GLN B 29 -10.233 0.629 -7.595 1.00 0.00 H new ATOM 0 HG2 GLN B 29 -12.410 2.364 -8.388 1.00 0.00 H new ATOM 0 HG3 GLN B 29 -11.077 2.550 -9.510 1.00 0.00 H new ATOM 0 HE21 GLN B 29 -10.955 1.151 -11.160 1.00 0.00 H new ATOM 0 HE22 GLN B 29 -11.721 -0.441 -11.204 1.00 0.00 H new ATOM 1225 N SER B 30 -12.341 0.176 -5.491 1.00 0.00 N ATOM 1226 CA SER B 30 -13.542 -0.593 -5.196 1.00 0.00 C ATOM 1227 C SER B 30 -14.245 -0.047 -3.958 1.00 0.00 C ATOM 1228 O SER B 30 -15.471 0.074 -3.932 1.00 0.00 O ATOM 1229 CB SER B 30 -13.193 -2.067 -4.991 1.00 0.00 C ATOM 1230 OG SER B 30 -13.118 -2.751 -6.230 1.00 0.00 O ATOM 0 H SER B 30 -11.468 -0.301 -5.267 1.00 0.00 H new ATOM 0 HA SER B 30 -14.219 -0.504 -6.046 1.00 0.00 H new ATOM 0 HB2 SER B 30 -12.240 -2.149 -4.469 1.00 0.00 H new ATOM 0 HB3 SER B 30 -13.945 -2.537 -4.357 1.00 0.00 H new ATOM 0 HG SER B 30 -12.892 -3.691 -6.071 1.00 0.00 H new ATOM 1236 N ILE B 31 -13.466 0.284 -2.933 1.00 0.00 N ATOM 1237 CA ILE B 31 -14.021 0.817 -1.697 1.00 0.00 C ATOM 1238 C ILE B 31 -14.416 2.283 -1.857 1.00 0.00 C ATOM 1239 O ILE B 31 -15.247 2.796 -1.108 1.00 0.00 O ATOM 1240 CB ILE B 31 -13.025 0.670 -0.531 1.00 0.00 C ATOM 1241 CG1 ILE B 31 -13.740 0.921 0.814 1.00 0.00 C ATOM 1242 CG2 ILE B 31 -11.818 1.585 -0.737 1.00 0.00 C ATOM 1243 CD1 ILE B 31 -13.433 2.248 1.485 1.00 0.00 C ATOM 0 H ILE B 31 -12.450 0.192 -2.935 1.00 0.00 H new ATOM 0 HA ILE B 31 -14.915 0.237 -1.468 1.00 0.00 H new ATOM 0 HB ILE B 31 -12.644 -0.351 -0.507 1.00 0.00 H new ATOM 0 HG12 ILE B 31 -14.816 0.858 0.650 1.00 0.00 H new ATOM 0 HG13 ILE B 31 -13.475 0.117 1.501 1.00 0.00 H new ATOM 0 HG21 ILE B 31 -11.126 1.467 0.097 1.00 0.00 H new ATOM 0 HG22 ILE B 31 -11.315 1.320 -1.667 1.00 0.00 H new ATOM 0 HG23 ILE B 31 -12.152 2.621 -0.788 1.00 0.00 H new ATOM 0 HD11 ILE B 31 -13.987 2.319 2.421 1.00 0.00 H new ATOM 0 HD12 ILE B 31 -12.365 2.313 1.690 1.00 0.00 H new ATOM 0 HD13 ILE B 31 -13.726 3.065 0.826 1.00 0.00 H new