USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=9 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 :FLIP no HD1:sc= -5.16! C(o=-12!,f=-7.1!) USER MOD Set 1.2: B 13 HIS : no HD1:sc= -1.92 K(o=-7.1,f=-11!) USER MOD Single : A 13 HIS : no HE2:sc= 0.0318 X(o=0.032,f=-0.27) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN :FLIP amide:sc= -0.142 F(o=-0.82,f=-0.14) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS :FLIP no HD1:sc= -5.42! C(o=-7.2!,f=-5.4!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=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 :FLIP amide:sc= -0.152 F(o=-0.84,f=-0.15) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 27 HIS :FLIP no HD1:sc= -5.29! C(o=-7.3!,f=-5.3!) USER MOD Single : B 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 204 N HIS A 13 -13.446 -3.584 2.610 1.00 0.00 N ATOM 205 CA HIS A 13 -12.594 -2.913 1.638 1.00 0.00 C ATOM 206 C HIS A 13 -11.779 -1.821 2.315 1.00 0.00 C ATOM 207 O HIS A 13 -10.647 -1.549 1.925 1.00 0.00 O ATOM 208 CB HIS A 13 -13.419 -2.300 0.510 1.00 0.00 C ATOM 209 CG HIS A 13 -14.220 -3.286 -0.272 1.00 0.00 C ATOM 210 ND1 HIS A 13 -13.839 -4.597 -0.463 1.00 0.00 N ATOM 211 CD2 HIS A 13 -15.390 -3.135 -0.928 1.00 0.00 C ATOM 212 CE1 HIS A 13 -14.744 -5.211 -1.206 1.00 0.00 C ATOM 213 NE2 HIS A 13 -15.695 -4.346 -1.501 1.00 0.00 N ATOM 0 HA HIS A 13 -11.924 -3.661 1.214 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -14.094 -1.555 0.933 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.749 -1.774 -0.170 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -12.992 -5.026 -0.090 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -15.977 -2.231 -0.991 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -14.710 -6.244 -1.518 1.00 0.00 H new ATOM 222 N ALA A 14 -12.365 -1.196 3.333 1.00 0.00 N ATOM 223 CA ALA A 14 -11.687 -0.133 4.062 1.00 0.00 C ATOM 224 C ALA A 14 -10.444 -0.673 4.749 1.00 0.00 C ATOM 225 O ALA A 14 -9.371 -0.077 4.675 1.00 0.00 O ATOM 226 CB ALA A 14 -12.627 0.504 5.075 1.00 0.00 C ATOM 0 H ALA A 14 -13.304 -1.408 3.669 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.382 0.635 3.351 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -12.103 1.296 5.610 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.489 0.925 4.557 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -12.964 -0.252 5.785 1.00 0.00 H new ATOM 232 N LYS A 15 -10.590 -1.817 5.404 1.00 0.00 N ATOM 233 CA LYS A 15 -9.469 -2.446 6.081 1.00 0.00 C ATOM 234 C LYS A 15 -8.469 -2.988 5.062 1.00 0.00 C ATOM 235 O LYS A 15 -7.326 -3.288 5.402 1.00 0.00 O ATOM 236 CB LYS A 15 -9.957 -3.574 6.992 1.00 0.00 C ATOM 237 CG LYS A 15 -10.526 -4.764 6.236 1.00 0.00 C ATOM 238 CD LYS A 15 -10.225 -6.072 6.951 1.00 0.00 C ATOM 239 CE LYS A 15 -11.423 -7.009 6.926 1.00 0.00 C ATOM 240 NZ LYS A 15 -11.321 -8.068 7.967 1.00 0.00 N ATOM 0 H LYS A 15 -11.471 -2.325 5.480 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.972 -1.694 6.694 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.128 -3.912 7.614 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -10.721 -3.182 7.664 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -11.604 -4.646 6.128 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.106 -4.792 5.230 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.371 -6.558 6.479 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.944 -5.867 7.984 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -12.336 -6.435 7.081 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.501 -7.473 5.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.156 -8.686 7.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.463 -8.633 7.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.273 -7.627 8.908 1.00 0.00 H new ATOM 254 N GLU A 16 -8.907 -3.117 3.806 1.00 0.00 N ATOM 255 CA GLU A 16 -8.049 -3.628 2.745 1.00 0.00 C ATOM 256 C GLU A 16 -7.090 -2.554 2.234 1.00 0.00 C ATOM 257 O GLU A 16 -5.906 -2.822 2.037 1.00 0.00 O ATOM 258 CB GLU A 16 -8.895 -4.163 1.589 1.00 0.00 C ATOM 259 CG GLU A 16 -8.746 -5.660 1.369 1.00 0.00 C ATOM 260 CD GLU A 16 -10.041 -6.317 0.934 1.00 0.00 C ATOM 261 OE1 GLU A 16 -11.104 -5.673 1.057 1.00 0.00 O ATOM 262 OE2 GLU A 16 -9.993 -7.476 0.470 1.00 0.00 O ATOM 0 H GLU A 16 -9.850 -2.874 3.504 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.455 -4.441 3.163 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -9.943 -3.935 1.781 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.617 -3.640 0.674 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -7.981 -5.838 0.613 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -8.398 -6.126 2.291 1.00 0.00 H new ATOM 269 N ILE A 17 -7.595 -1.341 2.019 1.00 0.00 N ATOM 270 CA ILE A 17 -6.754 -0.252 1.534 1.00 0.00 C ATOM 271 C ILE A 17 -5.885 0.297 2.661 1.00 0.00 C ATOM 272 O ILE A 17 -4.769 0.764 2.429 1.00 0.00 O ATOM 273 CB ILE A 17 -7.597 0.890 0.929 1.00 0.00 C ATOM 274 CG1 ILE A 17 -6.696 2.042 0.474 1.00 0.00 C ATOM 275 CG2 ILE A 17 -8.630 1.375 1.936 1.00 0.00 C ATOM 276 CD1 ILE A 17 -7.452 3.299 0.098 1.00 0.00 C ATOM 0 H ILE A 17 -8.572 -1.090 2.171 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.116 -0.660 0.750 1.00 0.00 H new ATOM 0 HB ILE A 17 -8.124 0.508 0.055 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -5.993 2.278 1.273 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -6.107 1.714 -0.383 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -9.217 2.181 1.495 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -9.290 0.551 2.206 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -8.124 1.742 2.829 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.746 4.069 -0.213 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -8.136 3.081 -0.722 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -8.019 3.654 0.959 1.00 0.00 H new ATOM 288 N GLU A 18 -6.401 0.226 3.883 1.00 0.00 N ATOM 289 CA GLU A 18 -5.670 0.708 5.047 1.00 0.00 C ATOM 290 C GLU A 18 -4.633 -0.318 5.492 1.00 0.00 C ATOM 291 O GLU A 18 -3.572 0.039 6.007 1.00 0.00 O ATOM 292 CB GLU A 18 -6.635 1.007 6.196 1.00 0.00 C ATOM 293 CG GLU A 18 -5.940 1.430 7.480 1.00 0.00 C ATOM 294 CD GLU A 18 -5.724 0.272 8.434 1.00 0.00 C ATOM 295 OE1 GLU A 18 -5.679 -0.885 7.963 1.00 0.00 O ATOM 296 OE2 GLU A 18 -5.599 0.521 9.651 1.00 0.00 O ATOM 0 H GLU A 18 -7.322 -0.160 4.092 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.155 1.628 4.770 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.321 1.796 5.887 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -7.237 0.120 6.394 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.977 1.880 7.237 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -6.535 2.198 7.975 1.00 0.00 H new ATOM 303 N ARG A 19 -4.943 -1.595 5.285 1.00 0.00 N ATOM 304 CA ARG A 19 -4.034 -2.668 5.663 1.00 0.00 C ATOM 305 C ARG A 19 -2.865 -2.752 4.692 1.00 0.00 C ATOM 306 O ARG A 19 -1.722 -2.963 5.098 1.00 0.00 O ATOM 307 CB ARG A 19 -4.772 -4.006 5.709 1.00 0.00 C ATOM 308 CG ARG A 19 -3.860 -5.197 5.954 1.00 0.00 C ATOM 309 CD ARG A 19 -4.622 -6.368 6.555 1.00 0.00 C ATOM 310 NE ARG A 19 -3.782 -7.554 6.691 1.00 0.00 N ATOM 311 CZ ARG A 19 -3.517 -8.387 5.690 1.00 0.00 C ATOM 312 NH1 ARG A 19 -4.023 -8.163 4.485 1.00 0.00 N ATOM 313 NH2 ARG A 19 -2.743 -9.446 5.893 1.00 0.00 N ATOM 0 H ARG A 19 -5.815 -1.909 4.859 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.646 -2.446 6.657 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.526 -3.969 6.496 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.301 -4.152 4.767 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.401 -5.504 5.014 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.051 -4.906 6.624 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.010 -6.084 7.533 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.481 -6.602 5.927 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.376 -7.755 7.605 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.617 -7.350 4.325 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.818 -8.804 3.719 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.351 -9.621 6.818 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.540 -10.085 5.124 1.00 0.00 H new ATOM 327 N LEU A 20 -3.151 -2.575 3.405 1.00 0.00 N ATOM 328 CA LEU A 20 -2.111 -2.624 2.393 1.00 0.00 C ATOM 329 C LEU A 20 -1.207 -1.407 2.520 1.00 0.00 C ATOM 330 O LEU A 20 0.002 -1.495 2.309 1.00 0.00 O ATOM 331 CB LEU A 20 -2.724 -2.688 0.993 1.00 0.00 C ATOM 332 CG LEU A 20 -3.672 -3.864 0.756 1.00 0.00 C ATOM 333 CD1 LEU A 20 -4.732 -3.497 -0.271 1.00 0.00 C ATOM 334 CD2 LEU A 20 -2.893 -5.092 0.304 1.00 0.00 C ATOM 0 H LEU A 20 -4.089 -2.398 3.044 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.516 -3.525 2.546 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.266 -1.761 0.807 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.917 -2.738 0.261 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.172 -4.099 1.696 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.397 -4.346 -0.427 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.309 -2.645 0.090 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.251 -3.236 -1.213 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.582 -5.920 0.140 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.367 -4.868 -0.624 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.171 -5.368 1.073 1.00 0.00 H new ATOM 346 N GLN A 21 -1.803 -0.272 2.871 1.00 0.00 N ATOM 347 CA GLN A 21 -1.053 0.966 3.034 1.00 0.00 C ATOM 348 C GLN A 21 -0.025 0.829 4.151 1.00 0.00 C ATOM 349 O GLN A 21 1.118 1.261 4.011 1.00 0.00 O ATOM 350 CB GLN A 21 -2.002 2.128 3.335 1.00 0.00 C ATOM 351 CG GLN A 21 -2.592 2.771 2.092 1.00 0.00 C ATOM 352 CD GLN A 21 -1.811 3.987 1.636 1.00 0.00 C ATOM 353 OE1 GLN A 21 -0.489 3.913 1.737 1.00 0.00 O flip ATOM 354 NE2 GLN A 21 -2.389 4.983 1.198 1.00 0.00 N flip ATOM 0 H GLN A 21 -2.804 -0.185 3.048 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.528 1.172 2.101 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.814 1.768 3.968 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.465 2.886 3.906 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -2.618 2.038 1.286 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -3.623 3.061 2.293 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -3.407 4.997 1.138 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -1.849 5.794 0.895 1.00 0.00 H new ATOM 363 N LYS A 22 -0.436 0.218 5.258 1.00 0.00 N ATOM 364 CA LYS A 22 0.458 0.021 6.393 1.00 0.00 C ATOM 365 C LYS A 22 1.652 -0.839 5.990 1.00 0.00 C ATOM 366 O LYS A 22 2.797 -0.531 6.325 1.00 0.00 O ATOM 367 CB LYS A 22 -0.292 -0.634 7.554 1.00 0.00 C ATOM 368 CG LYS A 22 0.560 -0.821 8.798 1.00 0.00 C ATOM 369 CD LYS A 22 0.139 -2.054 9.581 1.00 0.00 C ATOM 370 CE LYS A 22 0.458 -3.331 8.822 1.00 0.00 C ATOM 371 NZ LYS A 22 0.315 -4.538 9.681 1.00 0.00 N ATOM 0 H LYS A 22 -1.379 -0.148 5.393 1.00 0.00 H new ATOM 0 HA LYS A 22 0.823 0.996 6.716 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.159 -0.024 7.806 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.668 -1.605 7.232 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.608 -0.910 8.512 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.477 0.061 9.433 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.648 -2.066 10.545 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.931 -2.009 9.786 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.206 -3.417 7.962 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.476 -3.279 8.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 0.541 -5.388 9.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.966 -4.468 10.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -0.663 -4.602 10.029 1.00 0.00 H new ATOM 385 N GLU A 23 1.375 -1.918 5.265 1.00 0.00 N ATOM 386 CA GLU A 23 2.423 -2.825 4.814 1.00 0.00 C ATOM 387 C GLU A 23 3.454 -2.088 3.963 1.00 0.00 C ATOM 388 O GLU A 23 4.659 -2.313 4.094 1.00 0.00 O ATOM 389 CB GLU A 23 1.817 -3.980 4.014 1.00 0.00 C ATOM 390 CG GLU A 23 2.172 -5.352 4.565 1.00 0.00 C ATOM 391 CD GLU A 23 1.550 -6.479 3.765 1.00 0.00 C ATOM 392 OE1 GLU A 23 0.618 -6.206 2.980 1.00 0.00 O ATOM 393 OE2 GLU A 23 1.996 -7.635 3.922 1.00 0.00 O ATOM 0 H GLU A 23 0.434 -2.185 4.978 1.00 0.00 H new ATOM 0 HA GLU A 23 2.925 -3.225 5.695 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.732 -3.872 4.000 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.157 -3.913 2.981 1.00 0.00 H new ATOM 0 HG2 GLU A 23 3.256 -5.469 4.569 1.00 0.00 H new ATOM 0 HG3 GLU A 23 1.840 -5.421 5.601 1.00 0.00 H new ATOM 400 N ILE A 24 2.976 -1.205 3.089 1.00 0.00 N ATOM 401 CA ILE A 24 3.867 -0.442 2.225 1.00 0.00 C ATOM 402 C ILE A 24 4.747 0.488 3.059 1.00 0.00 C ATOM 403 O ILE A 24 5.883 0.784 2.691 1.00 0.00 O ATOM 404 CB ILE A 24 3.088 0.357 1.133 1.00 0.00 C ATOM 405 CG1 ILE A 24 2.703 1.769 1.596 1.00 0.00 C ATOM 406 CG2 ILE A 24 1.842 -0.404 0.705 1.00 0.00 C ATOM 407 CD1 ILE A 24 3.612 2.842 1.040 1.00 0.00 C ATOM 0 H ILE A 24 1.984 -1.003 2.962 1.00 0.00 H new ATOM 0 HA ILE A 24 4.505 -1.154 1.701 1.00 0.00 H new ATOM 0 HB ILE A 24 3.762 0.466 0.283 1.00 0.00 H new ATOM 0 HG12 ILE A 24 1.677 1.977 1.293 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.728 1.808 2.685 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.311 0.167 -0.057 1.00 0.00 H new ATOM 0 HG22 ILE A 24 2.130 -1.373 0.297 1.00 0.00 H new ATOM 0 HG23 ILE A 24 1.192 -0.552 1.567 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.288 3.817 1.403 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.636 2.655 1.364 1.00 0.00 H new ATOM 0 HD13 ILE A 24 3.568 2.828 -0.049 1.00 0.00 H new ATOM 419 N GLU A 25 4.208 0.933 4.191 1.00 0.00 N ATOM 420 CA GLU A 25 4.939 1.816 5.090 1.00 0.00 C ATOM 421 C GLU A 25 6.176 1.110 5.623 1.00 0.00 C ATOM 422 O GLU A 25 7.269 1.677 5.642 1.00 0.00 O ATOM 423 CB GLU A 25 4.044 2.257 6.250 1.00 0.00 C ATOM 424 CG GLU A 25 4.706 3.258 7.182 1.00 0.00 C ATOM 425 CD GLU A 25 4.313 3.053 8.631 1.00 0.00 C ATOM 426 OE1 GLU A 25 3.229 2.484 8.878 1.00 0.00 O ATOM 427 OE2 GLU A 25 5.088 3.463 9.521 1.00 0.00 O ATOM 0 H GLU A 25 3.267 0.696 4.506 1.00 0.00 H new ATOM 0 HA GLU A 25 5.248 2.701 4.534 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.131 2.697 5.847 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.748 1.379 6.824 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.789 3.176 7.088 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.435 4.268 6.875 1.00 0.00 H new ATOM 434 N ARG A 26 5.999 -0.138 6.043 1.00 0.00 N ATOM 435 CA ARG A 26 7.107 -0.930 6.562 1.00 0.00 C ATOM 436 C ARG A 26 8.213 -1.029 5.519 1.00 0.00 C ATOM 437 O ARG A 26 9.379 -0.747 5.801 1.00 0.00 O ATOM 438 CB ARG A 26 6.627 -2.329 6.953 1.00 0.00 C ATOM 439 CG ARG A 26 7.243 -2.844 8.244 1.00 0.00 C ATOM 440 CD ARG A 26 7.497 -4.342 8.181 1.00 0.00 C ATOM 441 NE ARG A 26 6.294 -5.114 8.480 1.00 0.00 N ATOM 442 CZ ARG A 26 6.256 -6.442 8.493 1.00 0.00 C ATOM 443 NH1 ARG A 26 7.352 -7.141 8.226 1.00 0.00 N ATOM 444 NH2 ARG A 26 5.125 -7.072 8.774 1.00 0.00 N ATOM 0 H ARG A 26 5.101 -0.622 6.034 1.00 0.00 H new ATOM 0 HA ARG A 26 7.501 -0.437 7.451 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.542 -2.316 7.058 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.861 -3.023 6.146 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.181 -2.322 8.434 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.579 -2.621 9.079 1.00 0.00 H new ATOM 0 HD2 ARG A 26 7.860 -4.607 7.188 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.283 -4.607 8.889 1.00 0.00 H new ATOM 0 HE ARG A 26 5.435 -4.605 8.691 1.00 0.00 H new ATOM 0 HH11 ARG A 26 8.225 -6.659 8.011 1.00 0.00 H new ATOM 0 HH12 ARG A 26 7.322 -8.161 8.236 1.00 0.00 H new ATOM 0 HH21 ARG A 26 4.281 -6.537 8.981 1.00 0.00 H new ATOM 0 HH22 ARG A 26 5.098 -8.092 8.783 1.00 0.00 H new ATOM 458 N HIS A 27 7.835 -1.414 4.302 1.00 0.00 N ATOM 459 CA HIS A 27 8.793 -1.532 3.213 1.00 0.00 C ATOM 460 C HIS A 27 9.364 -0.163 2.851 1.00 0.00 C ATOM 461 O HIS A 27 10.431 -0.067 2.243 1.00 0.00 O ATOM 462 CB HIS A 27 8.131 -2.163 1.987 1.00 0.00 C ATOM 463 CG HIS A 27 8.336 -3.644 1.893 1.00 0.00 C ATOM 464 ND1 HIS A 27 7.444 -4.657 1.777 1.00 0.00 N flip ATOM 465 CD2 HIS A 27 9.583 -4.234 1.917 1.00 0.00 C flip ATOM 466 CE1 HIS A 27 8.162 -5.826 1.732 1.00 0.00 C flip ATOM 467 NE2 HIS A 27 9.449 -5.545 1.817 1.00 0.00 N flip ATOM 0 H HIS A 27 6.875 -1.648 4.049 1.00 0.00 H new ATOM 0 HA HIS A 27 9.609 -2.175 3.543 1.00 0.00 H new ATOM 0 HB2 HIS A 27 7.062 -1.953 2.013 1.00 0.00 H new ATOM 0 HB3 HIS A 27 8.527 -1.692 1.087 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.522 -3.707 2.004 1.00 0.00 H new ATOM 0 HE1 HIS A 27 7.741 -6.817 1.642 1.00 0.00 H new ATOM 0 HE2 HIS A 27 10.210 -6.224 1.807 1.00 0.00 H new ATOM 476 N LYS A 28 8.649 0.895 3.231 1.00 0.00 N ATOM 477 CA LYS A 28 9.085 2.257 2.950 1.00 0.00 C ATOM 478 C LYS A 28 10.141 2.703 3.952 1.00 0.00 C ATOM 479 O LYS A 28 10.974 3.558 3.652 1.00 0.00 O ATOM 480 CB LYS A 28 7.892 3.214 2.989 1.00 0.00 C ATOM 481 CG LYS A 28 8.255 4.651 2.653 1.00 0.00 C ATOM 482 CD LYS A 28 7.120 5.605 2.992 1.00 0.00 C ATOM 483 CE LYS A 28 7.447 6.446 4.215 1.00 0.00 C ATOM 484 NZ LYS A 28 6.955 7.844 4.075 1.00 0.00 N ATOM 0 H LYS A 28 7.764 0.832 3.735 1.00 0.00 H new ATOM 0 HA LYS A 28 9.524 2.275 1.952 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.134 2.866 2.287 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.445 3.184 3.982 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.151 4.939 3.203 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.493 4.729 1.592 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.926 6.258 2.141 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.207 5.037 3.173 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.000 5.991 5.099 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.526 6.455 4.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.198 8.385 4.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.401 8.287 3.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.922 7.838 3.951 1.00 0.00 H new ATOM 498 N GLN A 29 10.103 2.117 5.144 1.00 0.00 N ATOM 499 CA GLN A 29 11.060 2.452 6.189 1.00 0.00 C ATOM 500 C GLN A 29 12.404 1.791 5.911 1.00 0.00 C ATOM 501 O GLN A 29 13.459 2.385 6.135 1.00 0.00 O ATOM 502 CB GLN A 29 10.534 2.012 7.557 1.00 0.00 C ATOM 503 CG GLN A 29 11.303 2.607 8.724 1.00 0.00 C ATOM 504 CD GLN A 29 11.183 1.774 9.985 1.00 0.00 C ATOM 505 OE1 GLN A 29 11.793 0.710 10.100 1.00 0.00 O ATOM 506 NE2 GLN A 29 10.394 2.253 10.940 1.00 0.00 N ATOM 0 H GLN A 29 9.419 1.408 5.409 1.00 0.00 H new ATOM 0 HA GLN A 29 11.195 3.534 6.196 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.485 2.295 7.642 1.00 0.00 H new ATOM 0 HB3 GLN A 29 10.577 0.925 7.621 1.00 0.00 H new ATOM 0 HG2 GLN A 29 12.355 2.699 8.452 1.00 0.00 H new ATOM 0 HG3 GLN A 29 10.935 3.614 8.921 1.00 0.00 H new ATOM 0 HE21 GLN A 29 9.907 3.139 10.803 1.00 0.00 H new ATOM 0 HE22 GLN A 29 10.275 1.735 11.811 1.00 0.00 H new ATOM 515 N SER A 30 12.357 0.558 5.417 1.00 0.00 N ATOM 516 CA SER A 30 13.572 -0.185 5.104 1.00 0.00 C ATOM 517 C SER A 30 14.246 0.379 3.857 1.00 0.00 C ATOM 518 O SER A 30 15.470 0.502 3.802 1.00 0.00 O ATOM 519 CB SER A 30 13.251 -1.666 4.900 1.00 0.00 C ATOM 520 OG SER A 30 14.221 -2.489 5.524 1.00 0.00 O ATOM 0 H SER A 30 11.492 0.053 5.225 1.00 0.00 H new ATOM 0 HA SER A 30 14.259 -0.083 5.944 1.00 0.00 H new ATOM 0 HB2 SER A 30 12.265 -1.887 5.308 1.00 0.00 H new ATOM 0 HB3 SER A 30 13.212 -1.889 3.834 1.00 0.00 H new ATOM 0 HG SER A 30 13.992 -3.431 5.380 1.00 0.00 H new ATOM 526 N ILE A 31 13.439 0.721 2.856 1.00 0.00 N ATOM 527 CA ILE A 31 13.960 1.270 1.610 1.00 0.00 C ATOM 528 C ILE A 31 14.364 2.729 1.784 1.00 0.00 C ATOM 529 O ILE A 31 15.246 3.229 1.085 1.00 0.00 O ATOM 530 CB ILE A 31 12.921 1.156 0.478 1.00 0.00 C ATOM 531 CG1 ILE A 31 13.476 1.718 -0.830 1.00 0.00 C ATOM 532 CG2 ILE A 31 11.640 1.877 0.862 1.00 0.00 C ATOM 533 CD1 ILE A 31 14.396 0.762 -1.553 1.00 0.00 C ATOM 0 H ILE A 31 12.424 0.627 2.884 1.00 0.00 H new ATOM 0 HA ILE A 31 14.841 0.687 1.341 1.00 0.00 H new ATOM 0 HB ILE A 31 12.697 0.100 0.327 1.00 0.00 H new ATOM 0 HG12 ILE A 31 12.645 1.977 -1.486 1.00 0.00 H new ATOM 0 HG13 ILE A 31 14.016 2.641 -0.620 1.00 0.00 H new ATOM 0 HG21 ILE A 31 10.916 1.788 0.052 1.00 0.00 H new ATOM 0 HG22 ILE A 31 11.229 1.431 1.768 1.00 0.00 H new ATOM 0 HG23 ILE A 31 11.855 2.930 1.042 1.00 0.00 H new ATOM 0 HD11 ILE A 31 14.753 1.226 -2.473 1.00 0.00 H new ATOM 0 HD12 ILE A 31 15.246 0.522 -0.914 1.00 0.00 H new ATOM 0 HD13 ILE A 31 13.854 -0.152 -1.795 1.00 0.00 H new ATOM 545 N LYS A 32 13.721 3.406 2.729 1.00 0.00 N ATOM 546 CA LYS A 32 14.021 4.804 3.004 1.00 0.00 C ATOM 547 C LYS A 32 15.263 4.922 3.881 1.00 0.00 C ATOM 548 O LYS A 32 15.959 5.938 3.859 1.00 0.00 O ATOM 549 CB LYS A 32 12.831 5.481 3.687 1.00 0.00 C ATOM 550 CG LYS A 32 13.105 6.919 4.100 1.00 0.00 C ATOM 551 CD LYS A 32 11.897 7.542 4.780 1.00 0.00 C ATOM 552 CE LYS A 32 11.412 6.693 5.944 1.00 0.00 C ATOM 553 NZ LYS A 32 10.414 7.415 6.781 1.00 0.00 N ATOM 0 H LYS A 32 12.989 3.008 3.317 1.00 0.00 H new ATOM 0 HA LYS A 32 14.214 5.305 2.056 1.00 0.00 H new ATOM 0 HB2 LYS A 32 11.976 5.462 3.011 1.00 0.00 H new ATOM 0 HB3 LYS A 32 12.553 4.905 4.569 1.00 0.00 H new ATOM 0 HG2 LYS A 32 13.960 6.948 4.776 1.00 0.00 H new ATOM 0 HG3 LYS A 32 13.373 7.506 3.222 1.00 0.00 H new ATOM 0 HD2 LYS A 32 12.154 8.539 5.138 1.00 0.00 H new ATOM 0 HD3 LYS A 32 11.092 7.661 4.055 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.968 5.774 5.562 1.00 0.00 H new ATOM 0 HE3 LYS A 32 12.262 6.404 6.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 10.109 6.802 7.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 10.845 8.280 7.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.591 7.669 6.198 1.00 0.00 H new ATOM 567 N LYS A 33 15.535 3.874 4.653 1.00 0.00 N ATOM 568 CA LYS A 33 16.694 3.856 5.537 1.00 0.00 C ATOM 569 C LYS A 33 17.972 3.585 4.751 1.00 0.00 C ATOM 570 O LYS A 33 19.006 4.204 4.998 1.00 0.00 O ATOM 571 CB LYS A 33 16.516 2.794 6.624 1.00 0.00 C ATOM 572 CG LYS A 33 15.719 3.279 7.823 1.00 0.00 C ATOM 573 CD LYS A 33 15.320 2.127 8.730 1.00 0.00 C ATOM 574 CE LYS A 33 15.697 2.400 10.177 1.00 0.00 C ATOM 575 NZ LYS A 33 17.159 2.243 10.408 1.00 0.00 N ATOM 0 H LYS A 33 14.968 3.027 4.684 1.00 0.00 H new ATOM 0 HA LYS A 33 16.777 4.836 6.006 1.00 0.00 H new ATOM 0 HB2 LYS A 33 16.017 1.926 6.194 1.00 0.00 H new ATOM 0 HB3 LYS A 33 17.498 2.463 6.961 1.00 0.00 H new ATOM 0 HG2 LYS A 33 16.311 3.999 8.387 1.00 0.00 H new ATOM 0 HG3 LYS A 33 14.825 3.800 7.480 1.00 0.00 H new ATOM 0 HD2 LYS A 33 14.245 1.962 8.658 1.00 0.00 H new ATOM 0 HD3 LYS A 33 15.807 1.212 8.393 1.00 0.00 H new ATOM 0 HE2 LYS A 33 15.393 3.411 10.447 1.00 0.00 H new ATOM 0 HE3 LYS A 33 15.151 1.719 10.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 17.376 2.438 11.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 17.445 1.271 10.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 17.680 2.911 9.804 1.00 0.00 H new ATOM 885 N SER B 11 16.804 -1.902 -4.791 1.00 0.00 N ATOM 886 CA SER B 11 15.953 -1.952 -5.971 1.00 0.00 C ATOM 887 C SER B 11 14.750 -2.848 -5.713 1.00 0.00 C ATOM 888 O SER B 11 13.640 -2.568 -6.169 1.00 0.00 O ATOM 889 CB SER B 11 16.740 -2.465 -7.178 1.00 0.00 C ATOM 890 OG SER B 11 15.975 -2.370 -8.368 1.00 0.00 O ATOM 0 HA SER B 11 15.603 -0.943 -6.188 1.00 0.00 H new ATOM 0 HB2 SER B 11 17.659 -1.890 -7.287 1.00 0.00 H new ATOM 0 HB3 SER B 11 17.031 -3.502 -7.012 1.00 0.00 H new ATOM 0 HG SER B 11 16.503 -2.703 -9.124 1.00 0.00 H new ATOM 896 N HIS B 12 14.977 -3.924 -4.967 1.00 0.00 N ATOM 897 CA HIS B 12 13.913 -4.858 -4.637 1.00 0.00 C ATOM 898 C HIS B 12 12.924 -4.199 -3.669 1.00 0.00 C ATOM 899 O HIS B 12 11.711 -4.239 -3.885 1.00 0.00 O ATOM 900 CB HIS B 12 14.525 -6.162 -4.071 1.00 0.00 C ATOM 901 CG HIS B 12 13.863 -6.718 -2.844 1.00 0.00 C ATOM 902 ND1 HIS B 12 14.120 -6.507 -1.533 1.00 0.00 N flip ATOM 903 CD2 HIS B 12 12.807 -7.605 -2.888 1.00 0.00 C flip ATOM 904 CE1 HIS B 12 13.225 -7.261 -0.817 1.00 0.00 C flip ATOM 905 NE2 HIS B 12 12.444 -7.915 -1.656 1.00 0.00 N flip ATOM 0 H HIS B 12 15.889 -4.169 -4.581 1.00 0.00 H new ATOM 0 HA HIS B 12 13.352 -5.125 -5.533 1.00 0.00 H new ATOM 0 HB2 HIS B 12 14.497 -6.922 -4.852 1.00 0.00 H new ATOM 0 HB3 HIS B 12 15.575 -5.978 -3.842 1.00 0.00 H new ATOM 0 HD2 HIS B 12 12.349 -7.986 -3.789 1.00 0.00 H new ATOM 0 HE1 HIS B 12 13.169 -7.311 0.260 1.00 0.00 H new ATOM 0 HE2 HIS B 12 11.689 -8.551 -1.398 1.00 0.00 H new ATOM 914 N HIS B 13 13.446 -3.581 -2.611 1.00 0.00 N ATOM 915 CA HIS B 13 12.593 -2.911 -1.639 1.00 0.00 C ATOM 916 C HIS B 13 11.779 -1.817 -2.315 1.00 0.00 C ATOM 917 O HIS B 13 10.649 -1.544 -1.923 1.00 0.00 O ATOM 918 CB HIS B 13 13.419 -2.298 -0.511 1.00 0.00 C ATOM 919 CG HIS B 13 14.221 -3.286 0.271 1.00 0.00 C ATOM 920 ND1 HIS B 13 13.839 -4.597 0.462 1.00 0.00 N ATOM 921 CD2 HIS B 13 15.391 -3.136 0.926 1.00 0.00 C ATOM 922 CE1 HIS B 13 14.743 -5.211 1.204 1.00 0.00 C ATOM 923 NE2 HIS B 13 15.696 -4.347 1.498 1.00 0.00 N ATOM 0 H HIS B 13 14.444 -3.532 -2.409 1.00 0.00 H new ATOM 0 HA HIS B 13 11.922 -3.659 -1.217 1.00 0.00 H new ATOM 0 HB2 HIS B 13 14.094 -1.554 -0.934 1.00 0.00 H new ATOM 0 HB3 HIS B 13 12.749 -1.772 0.169 1.00 0.00 H new ATOM 0 HD2 HIS B 13 15.978 -2.232 0.989 1.00 0.00 H new ATOM 0 HE1 HIS B 13 14.708 -6.244 1.517 1.00 0.00 H new ATOM 0 HE2 HIS B 13 16.524 -4.546 2.059 1.00 0.00 H new ATOM 932 N ALA B 14 12.365 -1.192 -3.333 1.00 0.00 N ATOM 933 CA ALA B 14 11.686 -0.128 -4.061 1.00 0.00 C ATOM 934 C ALA B 14 10.444 -0.665 -4.751 1.00 0.00 C ATOM 935 O ALA B 14 9.372 -0.068 -4.678 1.00 0.00 O ATOM 936 CB ALA B 14 12.627 0.511 -5.072 1.00 0.00 C ATOM 0 H ALA B 14 13.304 -1.404 -3.670 1.00 0.00 H new ATOM 0 HA ALA B 14 11.379 0.637 -3.348 1.00 0.00 H new ATOM 0 HB1 ALA B 14 12.103 1.303 -5.606 1.00 0.00 H new ATOM 0 HB2 ALA B 14 13.488 0.932 -4.552 1.00 0.00 H new ATOM 0 HB3 ALA B 14 12.965 -0.244 -5.782 1.00 0.00 H new ATOM 942 N LYS B 15 10.590 -1.811 -5.403 1.00 0.00 N ATOM 943 CA LYS B 15 9.467 -2.439 -6.082 1.00 0.00 C ATOM 944 C LYS B 15 8.467 -2.982 -5.063 1.00 0.00 C ATOM 945 O LYS B 15 7.323 -3.276 -5.404 1.00 0.00 O ATOM 946 CB LYS B 15 9.955 -3.566 -6.994 1.00 0.00 C ATOM 947 CG LYS B 15 10.526 -4.756 -6.239 1.00 0.00 C ATOM 948 CD LYS B 15 10.225 -6.064 -6.953 1.00 0.00 C ATOM 949 CE LYS B 15 11.422 -7.000 -6.930 1.00 0.00 C ATOM 950 NZ LYS B 15 11.320 -8.058 -7.972 1.00 0.00 N ATOM 0 H LYS B 15 11.470 -2.321 -5.475 1.00 0.00 H new ATOM 0 HA LYS B 15 8.970 -1.687 -6.694 1.00 0.00 H new ATOM 0 HB2 LYS B 15 9.126 -3.904 -7.615 1.00 0.00 H new ATOM 0 HB3 LYS B 15 10.717 -3.173 -7.667 1.00 0.00 H new ATOM 0 HG2 LYS B 15 11.604 -4.638 -6.133 1.00 0.00 H new ATOM 0 HG3 LYS B 15 10.108 -4.785 -5.233 1.00 0.00 H new ATOM 0 HD2 LYS B 15 9.372 -6.550 -6.479 1.00 0.00 H new ATOM 0 HD3 LYS B 15 9.942 -5.859 -7.985 1.00 0.00 H new ATOM 0 HE2 LYS B 15 12.335 -6.425 -7.085 1.00 0.00 H new ATOM 0 HE3 LYS B 15 11.500 -7.465 -5.947 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 12.156 -8.675 -7.923 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 10.462 -8.623 -7.810 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 11.271 -7.616 -8.912 1.00 0.00 H new ATOM 964 N GLU B 16 8.907 -3.117 -3.810 1.00 0.00 N ATOM 965 CA GLU B 16 8.048 -3.627 -2.749 1.00 0.00 C ATOM 966 C GLU B 16 7.089 -2.555 -2.239 1.00 0.00 C ATOM 967 O GLU B 16 5.905 -2.821 -2.047 1.00 0.00 O ATOM 968 CB GLU B 16 8.895 -4.163 -1.593 1.00 0.00 C ATOM 969 CG GLU B 16 8.746 -5.660 -1.373 1.00 0.00 C ATOM 970 CD GLU B 16 10.041 -6.317 -0.939 1.00 0.00 C ATOM 971 OE1 GLU B 16 11.104 -5.673 -1.065 1.00 0.00 O ATOM 972 OE2 GLU B 16 9.993 -7.476 -0.475 1.00 0.00 O ATOM 0 H GLU B 16 9.852 -2.880 -3.510 1.00 0.00 H new ATOM 0 HA GLU B 16 7.453 -4.439 -3.167 1.00 0.00 H new ATOM 0 HB2 GLU B 16 9.943 -3.935 -1.785 1.00 0.00 H new ATOM 0 HB3 GLU B 16 8.618 -3.640 -0.678 1.00 0.00 H new ATOM 0 HG2 GLU B 16 7.981 -5.838 -0.617 1.00 0.00 H new ATOM 0 HG3 GLU B 16 8.398 -6.126 -2.295 1.00 0.00 H new ATOM 979 N ILE B 17 7.594 -1.342 -2.020 1.00 0.00 N ATOM 980 CA ILE B 17 6.752 -0.254 -1.534 1.00 0.00 C ATOM 981 C ILE B 17 5.883 0.295 -2.661 1.00 0.00 C ATOM 982 O ILE B 17 4.764 0.755 -2.429 1.00 0.00 O ATOM 983 CB ILE B 17 7.596 0.889 -0.930 1.00 0.00 C ATOM 984 CG1 ILE B 17 6.693 2.041 -0.475 1.00 0.00 C ATOM 985 CG2 ILE B 17 8.629 1.376 -1.935 1.00 0.00 C ATOM 986 CD1 ILE B 17 7.448 3.297 -0.097 1.00 0.00 C ATOM 0 H ILE B 17 8.571 -1.091 -2.170 1.00 0.00 H new ATOM 0 HA ILE B 17 6.114 -0.662 -0.750 1.00 0.00 H new ATOM 0 HB ILE B 17 8.124 0.506 -0.057 1.00 0.00 H new ATOM 0 HG12 ILE B 17 5.991 2.277 -1.275 1.00 0.00 H new ATOM 0 HG13 ILE B 17 6.103 1.712 0.380 1.00 0.00 H new ATOM 0 HG21 ILE B 17 9.215 2.182 -1.493 1.00 0.00 H new ATOM 0 HG22 ILE B 17 9.290 0.553 -2.205 1.00 0.00 H new ATOM 0 HG23 ILE B 17 8.123 1.743 -2.828 1.00 0.00 H new ATOM 0 HD11 ILE B 17 6.741 4.067 0.214 1.00 0.00 H new ATOM 0 HD12 ILE B 17 8.131 3.078 0.724 1.00 0.00 H new ATOM 0 HD13 ILE B 17 8.016 3.652 -0.956 1.00 0.00 H new ATOM 998 N GLU B 18 6.401 0.232 -3.882 1.00 0.00 N ATOM 999 CA GLU B 18 5.669 0.712 -5.046 1.00 0.00 C ATOM 1000 C GLU B 18 4.632 -0.313 -5.490 1.00 0.00 C ATOM 1001 O GLU B 18 3.573 0.043 -6.010 1.00 0.00 O ATOM 1002 CB GLU B 18 6.632 1.012 -6.195 1.00 0.00 C ATOM 1003 CG GLU B 18 5.938 1.436 -7.478 1.00 0.00 C ATOM 1004 CD GLU B 18 5.722 0.279 -8.433 1.00 0.00 C ATOM 1005 OE1 GLU B 18 5.677 -0.878 -7.964 1.00 0.00 O ATOM 1006 OE2 GLU B 18 5.598 0.529 -9.651 1.00 0.00 O ATOM 0 H GLU B 18 7.325 -0.147 -4.091 1.00 0.00 H new ATOM 0 HA GLU B 18 5.153 1.631 -4.768 1.00 0.00 H new ATOM 0 HB2 GLU B 18 7.318 1.800 -5.886 1.00 0.00 H new ATOM 0 HB3 GLU B 18 7.234 0.125 -6.394 1.00 0.00 H new ATOM 0 HG2 GLU B 18 4.976 1.886 -7.235 1.00 0.00 H new ATOM 0 HG3 GLU B 18 6.533 2.204 -7.972 1.00 0.00 H new ATOM 1013 N ARG B 19 4.940 -1.590 -5.278 1.00 0.00 N ATOM 1014 CA ARG B 19 4.031 -2.664 -5.656 1.00 0.00 C ATOM 1015 C ARG B 19 2.860 -2.748 -4.687 1.00 0.00 C ATOM 1016 O ARG B 19 1.717 -2.961 -5.096 1.00 0.00 O ATOM 1017 CB ARG B 19 4.770 -4.002 -5.700 1.00 0.00 C ATOM 1018 CG ARG B 19 3.859 -5.192 -5.952 1.00 0.00 C ATOM 1019 CD ARG B 19 4.621 -6.360 -6.557 1.00 0.00 C ATOM 1020 NE ARG B 19 3.783 -7.547 -6.697 1.00 0.00 N ATOM 1021 CZ ARG B 19 3.517 -8.382 -5.697 1.00 0.00 C ATOM 1022 NH1 ARG B 19 4.024 -8.159 -4.492 1.00 0.00 N ATOM 1023 NH2 ARG B 19 2.745 -9.440 -5.902 1.00 0.00 N ATOM 0 H ARG B 19 5.810 -1.904 -4.848 1.00 0.00 H new ATOM 0 HA ARG B 19 3.643 -2.443 -6.650 1.00 0.00 H new ATOM 0 HB2 ARG B 19 5.528 -3.963 -6.482 1.00 0.00 H new ATOM 0 HB3 ARG B 19 5.294 -4.150 -4.756 1.00 0.00 H new ATOM 0 HG2 ARG B 19 3.398 -5.504 -5.015 1.00 0.00 H new ATOM 0 HG3 ARG B 19 3.051 -4.897 -6.622 1.00 0.00 H new ATOM 0 HD2 ARG B 19 5.008 -6.073 -7.534 1.00 0.00 H new ATOM 0 HD3 ARG B 19 5.481 -6.595 -5.930 1.00 0.00 H new ATOM 0 HE ARG B 19 3.379 -7.747 -7.612 1.00 0.00 H new ATOM 0 HH11 ARG B 19 4.619 -7.346 -4.331 1.00 0.00 H new ATOM 0 HH12 ARG B 19 3.819 -8.800 -3.726 1.00 0.00 H new ATOM 0 HH21 ARG B 19 2.354 -9.614 -6.828 1.00 0.00 H new ATOM 0 HH22 ARG B 19 2.542 -10.080 -5.134 1.00 0.00 H new ATOM 1037 N LEU B 20 3.143 -2.573 -3.400 1.00 0.00 N ATOM 1038 CA LEU B 20 2.099 -2.624 -2.390 1.00 0.00 C ATOM 1039 C LEU B 20 1.203 -1.400 -2.505 1.00 0.00 C ATOM 1040 O LEU B 20 -0.002 -1.476 -2.272 1.00 0.00 O ATOM 1041 CB LEU B 20 2.704 -2.710 -0.988 1.00 0.00 C ATOM 1042 CG LEU B 20 3.669 -3.877 -0.770 1.00 0.00 C ATOM 1043 CD1 LEU B 20 4.730 -3.507 0.256 1.00 0.00 C ATOM 1044 CD2 LEU B 20 2.910 -5.119 -0.330 1.00 0.00 C ATOM 0 H LEU B 20 4.080 -2.396 -3.037 1.00 0.00 H new ATOM 0 HA LEU B 20 1.499 -3.519 -2.557 1.00 0.00 H new ATOM 0 HB2 LEU B 20 3.231 -1.779 -0.778 1.00 0.00 H new ATOM 0 HB3 LEU B 20 1.894 -2.788 -0.263 1.00 0.00 H new ATOM 0 HG LEU B 20 4.167 -4.095 -1.715 1.00 0.00 H new ATOM 0 HD11 LEU B 20 5.408 -4.349 0.398 1.00 0.00 H new ATOM 0 HD12 LEU B 20 5.293 -2.644 -0.098 1.00 0.00 H new ATOM 0 HD13 LEU B 20 4.250 -3.263 1.204 1.00 0.00 H new ATOM 0 HD21 LEU B 20 3.611 -5.940 -0.179 1.00 0.00 H new ATOM 0 HD22 LEU B 20 2.386 -4.914 0.603 1.00 0.00 H new ATOM 0 HD23 LEU B 20 2.188 -5.395 -1.098 1.00 0.00 H new ATOM 1056 N GLN B 21 1.801 -0.271 -2.874 1.00 0.00 N ATOM 1057 CA GLN B 21 1.057 0.971 -3.031 1.00 0.00 C ATOM 1058 C GLN B 21 0.029 0.839 -4.149 1.00 0.00 C ATOM 1059 O GLN B 21 -1.114 1.274 -4.009 1.00 0.00 O ATOM 1060 CB GLN B 21 2.009 2.130 -3.329 1.00 0.00 C ATOM 1061 CG GLN B 21 2.596 2.772 -2.083 1.00 0.00 C ATOM 1062 CD GLN B 21 1.812 3.989 -1.630 1.00 0.00 C ATOM 1063 OE1 GLN B 21 0.491 3.914 -1.733 1.00 0.00 O flip ATOM 1064 NE2 GLN B 21 2.389 4.984 -1.191 1.00 0.00 N flip ATOM 0 H GLN B 21 2.799 -0.192 -3.070 1.00 0.00 H new ATOM 0 HA GLN B 21 0.534 1.178 -2.097 1.00 0.00 H new ATOM 0 HB2 GLN B 21 2.822 1.768 -3.958 1.00 0.00 H new ATOM 0 HB3 GLN B 21 1.476 2.889 -3.902 1.00 0.00 H new ATOM 0 HG2 GLN B 21 2.619 2.038 -1.277 1.00 0.00 H new ATOM 0 HG3 GLN B 21 3.628 3.062 -2.280 1.00 0.00 H new ATOM 0 HE21 GLN B 21 3.407 4.998 -1.130 1.00 0.00 H new ATOM 0 HE22 GLN B 21 1.849 5.795 -0.889 1.00 0.00 H new ATOM 1073 N LYS B 22 0.439 0.230 -5.258 1.00 0.00 N ATOM 1074 CA LYS B 22 -0.456 0.038 -6.393 1.00 0.00 C ATOM 1075 C LYS B 22 -1.648 -0.825 -5.994 1.00 0.00 C ATOM 1076 O LYS B 22 -2.794 -0.520 -6.333 1.00 0.00 O ATOM 1077 CB LYS B 22 0.294 -0.611 -7.558 1.00 0.00 C ATOM 1078 CG LYS B 22 -0.562 -0.807 -8.799 1.00 0.00 C ATOM 1079 CD LYS B 22 -0.137 -2.039 -9.580 1.00 0.00 C ATOM 1080 CE LYS B 22 -0.457 -3.317 -8.823 1.00 0.00 C ATOM 1081 NZ LYS B 22 -0.315 -4.524 -9.683 1.00 0.00 N ATOM 0 H LYS B 22 1.381 -0.137 -5.394 1.00 0.00 H new ATOM 0 HA LYS B 22 -0.822 1.014 -6.710 1.00 0.00 H new ATOM 0 HB2 LYS B 22 1.155 0.007 -7.814 1.00 0.00 H new ATOM 0 HB3 LYS B 22 0.680 -1.578 -7.237 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -1.608 -0.902 -8.509 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -0.487 0.073 -9.437 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -0.642 -2.051 -10.546 1.00 0.00 H new ATOM 0 HD3 LYS B 22 0.933 -1.992 -9.781 1.00 0.00 H new ATOM 0 HE2 LYS B 22 0.206 -3.405 -7.963 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -1.475 -3.265 -8.437 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -0.542 -5.374 -9.129 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -0.966 -4.453 -10.491 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 0.663 -4.589 -10.031 1.00 0.00 H new ATOM 1095 N GLU B 23 -1.370 -1.904 -5.271 1.00 0.00 N ATOM 1096 CA GLU B 23 -2.416 -2.814 -4.821 1.00 0.00 C ATOM 1097 C GLU B 23 -3.450 -2.081 -3.971 1.00 0.00 C ATOM 1098 O GLU B 23 -4.654 -2.304 -4.112 1.00 0.00 O ATOM 1099 CB GLU B 23 -1.808 -3.969 -4.021 1.00 0.00 C ATOM 1100 CG GLU B 23 -2.166 -5.341 -4.569 1.00 0.00 C ATOM 1101 CD GLU B 23 -1.545 -6.467 -3.766 1.00 0.00 C ATOM 1102 OE1 GLU B 23 -0.614 -6.193 -2.980 1.00 0.00 O ATOM 1103 OE2 GLU B 23 -1.990 -7.624 -3.923 1.00 0.00 O ATOM 0 H GLU B 23 -0.428 -2.170 -4.984 1.00 0.00 H new ATOM 0 HA GLU B 23 -2.916 -3.215 -5.703 1.00 0.00 H new ATOM 0 HB2 GLU B 23 -0.723 -3.862 -4.011 1.00 0.00 H new ATOM 0 HB3 GLU B 23 -2.144 -3.901 -2.986 1.00 0.00 H new ATOM 0 HG2 GLU B 23 -3.250 -5.456 -4.572 1.00 0.00 H new ATOM 0 HG3 GLU B 23 -1.835 -5.413 -5.605 1.00 0.00 H new ATOM 1110 N ILE B 24 -2.977 -1.204 -3.089 1.00 0.00 N ATOM 1111 CA ILE B 24 -3.874 -0.447 -2.225 1.00 0.00 C ATOM 1112 C ILE B 24 -4.753 0.482 -3.061 1.00 0.00 C ATOM 1113 O ILE B 24 -5.891 0.774 -2.697 1.00 0.00 O ATOM 1114 CB ILE B 24 -3.103 0.350 -1.129 1.00 0.00 C ATOM 1115 CG1 ILE B 24 -2.705 1.759 -1.593 1.00 0.00 C ATOM 1116 CG2 ILE B 24 -1.866 -0.413 -0.682 1.00 0.00 C ATOM 1117 CD1 ILE B 24 -3.607 2.840 -1.040 1.00 0.00 C ATOM 0 H ILE B 24 -1.986 -1.002 -2.955 1.00 0.00 H new ATOM 0 HA ILE B 24 -4.511 -1.162 -1.704 1.00 0.00 H new ATOM 0 HB ILE B 24 -3.787 0.463 -0.288 1.00 0.00 H new ATOM 0 HG12 ILE B 24 -1.678 1.959 -1.288 1.00 0.00 H new ATOM 0 HG13 ILE B 24 -2.727 1.797 -2.682 1.00 0.00 H new ATOM 0 HG21 ILE B 24 -1.342 0.160 0.083 1.00 0.00 H new ATOM 0 HG22 ILE B 24 -2.162 -1.379 -0.273 1.00 0.00 H new ATOM 0 HG23 ILE B 24 -1.206 -0.568 -1.535 1.00 0.00 H new ATOM 0 HD11 ILE B 24 -3.275 3.812 -1.404 1.00 0.00 H new ATOM 0 HD12 ILE B 24 -4.631 2.661 -1.366 1.00 0.00 H new ATOM 0 HD13 ILE B 24 -3.566 2.826 0.049 1.00 0.00 H new ATOM 1129 N GLU B 25 -4.210 0.934 -4.190 1.00 0.00 N ATOM 1130 CA GLU B 25 -4.939 1.817 -5.088 1.00 0.00 C ATOM 1131 C GLU B 25 -6.177 1.112 -5.621 1.00 0.00 C ATOM 1132 O GLU B 25 -7.270 1.678 -5.637 1.00 0.00 O ATOM 1133 CB GLU B 25 -4.044 2.257 -6.248 1.00 0.00 C ATOM 1134 CG GLU B 25 -4.706 3.261 -7.179 1.00 0.00 C ATOM 1135 CD GLU B 25 -4.311 3.058 -8.628 1.00 0.00 C ATOM 1136 OE1 GLU B 25 -3.228 2.489 -8.876 1.00 0.00 O ATOM 1137 OE2 GLU B 25 -5.088 3.468 -9.518 1.00 0.00 O ATOM 0 H GLU B 25 -3.267 0.701 -4.502 1.00 0.00 H new ATOM 0 HA GLU B 25 -5.247 2.702 -4.532 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -3.130 2.694 -5.846 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -3.751 1.379 -6.823 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -5.789 3.178 -7.086 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -4.436 4.271 -6.870 1.00 0.00 H new ATOM 1144 N ARG B 26 -5.999 -0.136 -6.045 1.00 0.00 N ATOM 1145 CA ARG B 26 -7.107 -0.927 -6.564 1.00 0.00 C ATOM 1146 C ARG B 26 -8.212 -1.027 -5.520 1.00 0.00 C ATOM 1147 O ARG B 26 -9.380 -0.748 -5.803 1.00 0.00 O ATOM 1148 CB ARG B 26 -6.627 -2.325 -6.957 1.00 0.00 C ATOM 1149 CG ARG B 26 -7.243 -2.840 -8.248 1.00 0.00 C ATOM 1150 CD ARG B 26 -7.496 -4.337 -8.187 1.00 0.00 C ATOM 1151 NE ARG B 26 -6.294 -5.108 -8.486 1.00 0.00 N ATOM 1152 CZ ARG B 26 -6.256 -6.436 -8.501 1.00 0.00 C ATOM 1153 NH1 ARG B 26 -7.351 -7.136 -8.234 1.00 0.00 N ATOM 1154 NH2 ARG B 26 -5.125 -7.067 -8.782 1.00 0.00 N ATOM 0 H ARG B 26 -5.101 -0.619 -6.039 1.00 0.00 H new ATOM 0 HA ARG B 26 -7.502 -0.433 -7.452 1.00 0.00 H new ATOM 0 HB2 ARG B 26 -5.542 -2.311 -7.062 1.00 0.00 H new ATOM 0 HB3 ARG B 26 -6.860 -3.020 -6.150 1.00 0.00 H new ATOM 0 HG2 ARG B 26 -8.181 -2.319 -8.438 1.00 0.00 H new ATOM 0 HG3 ARG B 26 -6.580 -2.616 -9.083 1.00 0.00 H new ATOM 0 HD2 ARG B 26 -7.859 -4.603 -7.194 1.00 0.00 H new ATOM 0 HD3 ARG B 26 -8.281 -4.601 -8.895 1.00 0.00 H new ATOM 0 HE ARG B 26 -5.435 -4.599 -8.695 1.00 0.00 H new ATOM 0 HH11 ARG B 26 -8.224 -6.655 -8.017 1.00 0.00 H new ATOM 0 HH12 ARG B 26 -7.320 -8.155 -8.246 1.00 0.00 H new ATOM 0 HH21 ARG B 26 -4.281 -6.533 -8.988 1.00 0.00 H new ATOM 0 HH22 ARG B 26 -5.099 -8.087 -8.793 1.00 0.00 H new ATOM 1168 N HIS B 27 -7.833 -1.412 -4.304 1.00 0.00 N ATOM 1169 CA HIS B 27 -8.791 -1.531 -3.214 1.00 0.00 C ATOM 1170 C HIS B 27 -9.362 -0.162 -2.849 1.00 0.00 C ATOM 1171 O HIS B 27 -10.424 -0.067 -2.235 1.00 0.00 O ATOM 1172 CB HIS B 27 -8.128 -2.164 -1.989 1.00 0.00 C ATOM 1173 CG HIS B 27 -8.335 -3.644 -1.898 1.00 0.00 C ATOM 1174 ND1 HIS B 27 -7.445 -4.659 -1.785 1.00 0.00 N flip ATOM 1175 CD2 HIS B 27 -9.582 -4.233 -1.920 1.00 0.00 C flip ATOM 1176 CE1 HIS B 27 -8.164 -5.828 -1.741 1.00 0.00 C flip ATOM 1177 NE2 HIS B 27 -9.450 -5.545 -1.823 1.00 0.00 N flip ATOM 0 H HIS B 27 -6.873 -1.646 -4.052 1.00 0.00 H new ATOM 0 HA HIS B 27 -9.607 -2.173 -3.545 1.00 0.00 H new ATOM 0 HB2 HIS B 27 -7.058 -1.955 -2.016 1.00 0.00 H new ATOM 0 HB3 HIS B 27 -8.522 -1.694 -1.088 1.00 0.00 H new ATOM 0 HD2 HIS B 27 -10.520 -3.705 -2.003 1.00 0.00 H new ATOM 0 HE1 HIS B 27 -7.744 -6.819 -1.653 1.00 0.00 H new ATOM 0 HE2 HIS B 27 -10.212 -6.223 -1.813 1.00 0.00 H new ATOM 1186 N LYS B 28 -8.650 0.897 -3.234 1.00 0.00 N ATOM 1187 CA LYS B 28 -9.086 2.258 -2.950 1.00 0.00 C ATOM 1188 C LYS B 28 -10.143 2.706 -3.952 1.00 0.00 C ATOM 1189 O LYS B 28 -10.975 3.560 -3.652 1.00 0.00 O ATOM 1190 CB LYS B 28 -7.894 3.216 -2.989 1.00 0.00 C ATOM 1191 CG LYS B 28 -8.257 4.653 -2.652 1.00 0.00 C ATOM 1192 CD LYS B 28 -7.122 5.607 -2.989 1.00 0.00 C ATOM 1193 CE LYS B 28 -7.447 6.449 -4.211 1.00 0.00 C ATOM 1194 NZ LYS B 28 -6.956 7.848 -4.069 1.00 0.00 N ATOM 0 H LYS B 28 -7.769 0.835 -3.744 1.00 0.00 H new ATOM 0 HA LYS B 28 -9.523 2.274 -1.952 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -7.136 2.868 -2.288 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -7.447 3.186 -3.983 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -9.152 4.942 -3.202 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -8.496 4.730 -1.591 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -6.929 6.259 -2.137 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -6.209 5.039 -3.169 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -6.998 5.995 -5.094 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -8.525 6.457 -4.370 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -7.198 8.389 -4.924 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -7.403 8.291 -3.241 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -5.924 7.843 -3.943 1.00 0.00 H new ATOM 1208 N GLN B 29 -10.104 2.120 -5.144 1.00 0.00 N ATOM 1209 CA GLN B 29 -11.062 2.456 -6.189 1.00 0.00 C ATOM 1210 C GLN B 29 -12.406 1.794 -5.912 1.00 0.00 C ATOM 1211 O GLN B 29 -13.461 2.388 -6.135 1.00 0.00 O ATOM 1212 CB GLN B 29 -10.534 2.018 -7.556 1.00 0.00 C ATOM 1213 CG GLN B 29 -11.303 2.613 -8.724 1.00 0.00 C ATOM 1214 CD GLN B 29 -11.184 1.781 -9.986 1.00 0.00 C ATOM 1215 OE1 GLN B 29 -11.793 0.718 -10.102 1.00 0.00 O ATOM 1216 NE2 GLN B 29 -10.395 2.261 -10.940 1.00 0.00 N ATOM 0 H GLN B 29 -9.420 1.411 -5.409 1.00 0.00 H new ATOM 0 HA GLN B 29 -11.199 3.537 -6.195 1.00 0.00 H new ATOM 0 HB2 GLN B 29 -9.485 2.303 -7.639 1.00 0.00 H new ATOM 0 HB3 GLN B 29 -10.575 0.931 -7.621 1.00 0.00 H new ATOM 0 HG2 GLN B 29 -12.355 2.706 -8.452 1.00 0.00 H new ATOM 0 HG3 GLN B 29 -10.935 3.620 -8.921 1.00 0.00 H new ATOM 0 HE21 GLN B 29 -9.909 3.147 -10.802 1.00 0.00 H new ATOM 0 HE22 GLN B 29 -10.275 1.744 -11.811 1.00 0.00 H new ATOM 1225 N SER B 30 -12.357 0.561 -5.418 1.00 0.00 N ATOM 1226 CA SER B 30 -13.572 -0.182 -5.104 1.00 0.00 C ATOM 1227 C SER B 30 -14.246 0.381 -3.857 1.00 0.00 C ATOM 1228 O SER B 30 -15.470 0.505 -3.803 1.00 0.00 O ATOM 1229 CB SER B 30 -13.251 -1.664 -4.902 1.00 0.00 C ATOM 1230 OG SER B 30 -14.222 -2.487 -5.526 1.00 0.00 O ATOM 0 H SER B 30 -11.491 0.056 -5.227 1.00 0.00 H new ATOM 0 HA SER B 30 -14.259 -0.079 -5.944 1.00 0.00 H new ATOM 0 HB2 SER B 30 -12.265 -1.885 -5.312 1.00 0.00 H new ATOM 0 HB3 SER B 30 -13.211 -1.888 -3.836 1.00 0.00 H new ATOM 0 HG SER B 30 -13.993 -3.429 -5.383 1.00 0.00 H new ATOM 1236 N ILE B 31 -13.440 0.721 -2.855 1.00 0.00 N ATOM 1237 CA ILE B 31 -13.961 1.270 -1.609 1.00 0.00 C ATOM 1238 C ILE B 31 -14.365 2.729 -1.783 1.00 0.00 C ATOM 1239 O ILE B 31 -15.246 3.228 -1.084 1.00 0.00 O ATOM 1240 CB ILE B 31 -12.922 1.156 -0.478 1.00 0.00 C ATOM 1241 CG1 ILE B 31 -13.476 1.716 0.832 1.00 0.00 C ATOM 1242 CG2 ILE B 31 -11.640 1.877 -0.861 1.00 0.00 C ATOM 1243 CD1 ILE B 31 -14.397 0.760 1.553 1.00 0.00 C ATOM 0 H ILE B 31 -12.425 0.626 -2.882 1.00 0.00 H new ATOM 0 HA ILE B 31 -14.842 0.688 -1.340 1.00 0.00 H new ATOM 0 HB ILE B 31 -12.698 0.100 -0.329 1.00 0.00 H new ATOM 0 HG12 ILE B 31 -12.645 1.973 1.489 1.00 0.00 H new ATOM 0 HG13 ILE B 31 -14.015 2.640 0.624 1.00 0.00 H new ATOM 0 HG21 ILE B 31 -10.916 1.787 -0.051 1.00 0.00 H new ATOM 0 HG22 ILE B 31 -11.229 1.431 -1.767 1.00 0.00 H new ATOM 0 HG23 ILE B 31 -11.855 2.930 -1.040 1.00 0.00 H new ATOM 0 HD11 ILE B 31 -14.753 1.222 2.474 1.00 0.00 H new ATOM 0 HD12 ILE B 31 -15.247 0.522 0.914 1.00 0.00 H new ATOM 0 HD13 ILE B 31 -13.856 -0.156 1.792 1.00 0.00 H new