USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=5 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: A 21 GLN : amide:sc= -0.0347 K(o=-0.088,f=-0.6) USER MOD Set 1.2: B 21 GLN : amide:sc= -0.0538 K(o=-0.088,f=-0.6) USER MOD Set 2.1: B 12 HIS :FLIP no HD1:sc= -1.95 F(o=-7.1!,f=-4) USER MOD Set 2.2: B 13 HIS : no HD1:sc= -2.02 K(o=-4,f=-7.9!) USER MOD Single : A 13 HIS : no HD1:sc=-0.00071 X(o=-0.00071,f=-0.036) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS :FLIP no HE2:sc= -3.6! C(o=-4.2!,f=-3.6!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.0587 K(o=-0.059,f=-0.86) USER MOD Single : A 30 SER OG : rot 45:sc= 0.316 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 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 27 HIS : no HD1:sc= -4.14! C(o=-4.1!,f=-3.8!) USER MOD Single : B 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 29 GLN : amide:sc= -0.0943 K(o=-0.094,f=-0.71) USER MOD Single : B 30 SER OG : rot 46:sc= 0.306 USER MOD ----------------------------------------------------------------- ATOM 204 N HIS A 13 -13.532 -3.030 3.350 1.00 0.00 N ATOM 205 CA HIS A 13 -12.640 -2.586 2.289 1.00 0.00 C ATOM 206 C HIS A 13 -11.923 -1.312 2.710 1.00 0.00 C ATOM 207 O HIS A 13 -10.755 -1.111 2.384 1.00 0.00 O ATOM 208 CB HIS A 13 -13.408 -2.334 0.993 1.00 0.00 C ATOM 209 CG HIS A 13 -14.101 -3.539 0.448 1.00 0.00 C ATOM 210 ND1 HIS A 13 -13.635 -4.825 0.618 1.00 0.00 N ATOM 211 CD2 HIS A 13 -15.231 -3.643 -0.284 1.00 0.00 C ATOM 212 CE1 HIS A 13 -14.450 -5.670 0.011 1.00 0.00 C ATOM 213 NE2 HIS A 13 -15.428 -4.976 -0.544 1.00 0.00 N ATOM 0 HA HIS A 13 -11.910 -3.376 2.111 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -14.147 -1.552 1.168 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.715 -1.956 0.241 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -15.863 -2.828 -0.605 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -14.336 -6.743 -0.025 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -16.203 -5.367 -1.079 1.00 0.00 H new ATOM 222 N ALA A 14 -12.631 -0.453 3.440 1.00 0.00 N ATOM 223 CA ALA A 14 -12.058 0.800 3.911 1.00 0.00 C ATOM 224 C ALA A 14 -10.830 0.530 4.766 1.00 0.00 C ATOM 225 O ALA A 14 -9.753 1.068 4.514 1.00 0.00 O ATOM 226 CB ALA A 14 -13.091 1.596 4.695 1.00 0.00 C ATOM 0 H ALA A 14 -13.601 -0.604 3.717 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.754 1.390 3.046 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -12.646 2.529 5.040 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.944 1.816 4.054 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -13.424 1.014 5.554 1.00 0.00 H new ATOM 232 N LYS A 15 -10.996 -0.324 5.769 1.00 0.00 N ATOM 233 CA LYS A 15 -9.893 -0.682 6.647 1.00 0.00 C ATOM 234 C LYS A 15 -8.766 -1.328 5.846 1.00 0.00 C ATOM 235 O LYS A 15 -7.614 -1.345 6.279 1.00 0.00 O ATOM 236 CB LYS A 15 -10.371 -1.637 7.743 1.00 0.00 C ATOM 237 CG LYS A 15 -9.396 -1.770 8.902 1.00 0.00 C ATOM 238 CD LYS A 15 -9.836 -2.850 9.877 1.00 0.00 C ATOM 239 CE LYS A 15 -8.671 -3.736 10.288 1.00 0.00 C ATOM 240 NZ LYS A 15 -8.860 -4.307 11.650 1.00 0.00 N ATOM 0 H LYS A 15 -11.881 -0.779 5.993 1.00 0.00 H new ATOM 0 HA LYS A 15 -9.516 0.227 7.115 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -11.330 -1.288 8.125 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -10.541 -2.621 7.307 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.403 -2.006 8.519 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -9.317 -0.817 9.424 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.273 -2.387 10.762 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.615 -3.460 9.419 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.559 -4.546 9.567 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.748 -3.157 10.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.044 -4.905 11.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.941 -3.535 12.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.727 -4.881 11.669 1.00 0.00 H new ATOM 254 N GLU A 16 -9.109 -1.862 4.673 1.00 0.00 N ATOM 255 CA GLU A 16 -8.128 -2.509 3.811 1.00 0.00 C ATOM 256 C GLU A 16 -7.252 -1.481 3.101 1.00 0.00 C ATOM 257 O GLU A 16 -6.050 -1.689 2.944 1.00 0.00 O ATOM 258 CB GLU A 16 -8.831 -3.394 2.780 1.00 0.00 C ATOM 259 CG GLU A 16 -8.764 -4.877 3.106 1.00 0.00 C ATOM 260 CD GLU A 16 -7.348 -5.353 3.363 1.00 0.00 C ATOM 261 OE1 GLU A 16 -6.499 -5.207 2.459 1.00 0.00 O ATOM 262 OE2 GLU A 16 -7.089 -5.873 4.469 1.00 0.00 O ATOM 0 H GLU A 16 -10.059 -1.858 4.301 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.487 -3.128 4.439 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -9.876 -3.093 2.707 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.382 -3.225 1.801 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.377 -5.080 3.984 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.191 -5.447 2.280 1.00 0.00 H new ATOM 269 N ILE A 17 -7.853 -0.372 2.671 1.00 0.00 N ATOM 270 CA ILE A 17 -7.107 0.674 1.980 1.00 0.00 C ATOM 271 C ILE A 17 -6.162 1.399 2.941 1.00 0.00 C ATOM 272 O ILE A 17 -5.064 1.810 2.561 1.00 0.00 O ATOM 273 CB ILE A 17 -8.061 1.684 1.287 1.00 0.00 C ATOM 274 CG1 ILE A 17 -8.588 2.743 2.265 1.00 0.00 C ATOM 275 CG2 ILE A 17 -9.226 0.943 0.650 1.00 0.00 C ATOM 276 CD1 ILE A 17 -7.829 4.050 2.207 1.00 0.00 C ATOM 0 H ILE A 17 -8.847 -0.177 2.789 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.507 0.194 1.207 1.00 0.00 H new ATOM 0 HB ILE A 17 -7.488 2.202 0.518 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -9.640 2.933 2.050 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -8.536 2.347 3.279 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -9.891 1.658 0.166 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -8.848 0.239 -0.092 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -9.775 0.400 1.419 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -8.256 4.751 2.924 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.782 3.874 2.451 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.902 4.469 1.203 1.00 0.00 H new ATOM 288 N GLU A 18 -6.596 1.546 4.190 1.00 0.00 N ATOM 289 CA GLU A 18 -5.791 2.215 5.205 1.00 0.00 C ATOM 290 C GLU A 18 -4.631 1.329 5.648 1.00 0.00 C ATOM 291 O GLU A 18 -3.511 1.804 5.835 1.00 0.00 O ATOM 292 CB GLU A 18 -6.657 2.583 6.412 1.00 0.00 C ATOM 293 CG GLU A 18 -6.227 3.868 7.099 1.00 0.00 C ATOM 294 CD GLU A 18 -6.638 3.917 8.557 1.00 0.00 C ATOM 295 OE1 GLU A 18 -7.581 3.188 8.932 1.00 0.00 O ATOM 296 OE2 GLU A 18 -6.019 4.684 9.323 1.00 0.00 O ATOM 0 H GLU A 18 -7.500 1.211 4.522 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.383 3.127 4.768 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.693 2.683 6.088 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.626 1.767 7.134 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.144 3.969 7.027 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -6.662 4.719 6.574 1.00 0.00 H new ATOM 303 N ARG A 19 -4.907 0.039 5.811 1.00 0.00 N ATOM 304 CA ARG A 19 -3.883 -0.912 6.227 1.00 0.00 C ATOM 305 C ARG A 19 -2.856 -1.111 5.120 1.00 0.00 C ATOM 306 O ARG A 19 -1.680 -1.366 5.386 1.00 0.00 O ATOM 307 CB ARG A 19 -4.521 -2.253 6.595 1.00 0.00 C ATOM 308 CG ARG A 19 -4.877 -2.373 8.068 1.00 0.00 C ATOM 309 CD ARG A 19 -5.066 -3.824 8.480 1.00 0.00 C ATOM 310 NE ARG A 19 -4.526 -4.091 9.809 1.00 0.00 N ATOM 311 CZ ARG A 19 -4.838 -5.163 10.529 1.00 0.00 C ATOM 312 NH1 ARG A 19 -5.685 -6.064 10.049 1.00 0.00 N ATOM 313 NH2 ARG A 19 -4.306 -5.336 11.731 1.00 0.00 N ATOM 0 H ARG A 19 -5.829 -0.371 5.662 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.377 -0.509 7.104 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.423 -2.393 5.999 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.835 -3.057 6.329 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.089 -1.922 8.672 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.791 -1.815 8.269 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.128 -4.070 8.464 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.578 -4.473 7.753 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.872 -3.417 10.208 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.098 -5.934 9.125 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.923 -6.886 10.603 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.655 -4.645 12.105 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.547 -6.160 12.282 1.00 0.00 H new ATOM 327 N LEU A 20 -3.305 -0.982 3.876 1.00 0.00 N ATOM 328 CA LEU A 20 -2.425 -1.138 2.729 1.00 0.00 C ATOM 329 C LEU A 20 -1.440 0.022 2.656 1.00 0.00 C ATOM 330 O LEU A 20 -0.263 -0.167 2.352 1.00 0.00 O ATOM 331 CB LEU A 20 -3.247 -1.219 1.440 1.00 0.00 C ATOM 332 CG LEU A 20 -2.912 -2.403 0.531 1.00 0.00 C ATOM 333 CD1 LEU A 20 -1.407 -2.557 0.385 1.00 0.00 C ATOM 334 CD2 LEU A 20 -3.531 -3.682 1.074 1.00 0.00 C ATOM 0 H LEU A 20 -4.274 -0.770 3.639 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.862 -2.064 2.844 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.303 -1.271 1.704 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.104 -0.297 0.877 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.332 -2.209 -0.456 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.189 -3.404 -0.265 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.989 -1.649 -0.050 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.962 -2.728 1.365 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.283 -4.514 0.415 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.140 -3.880 2.072 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.614 -3.569 1.124 1.00 0.00 H new ATOM 346 N GLN A 21 -1.929 1.223 2.950 1.00 0.00 N ATOM 347 CA GLN A 21 -1.090 2.414 2.930 1.00 0.00 C ATOM 348 C GLN A 21 0.035 2.292 3.954 1.00 0.00 C ATOM 349 O GLN A 21 1.197 2.565 3.652 1.00 0.00 O ATOM 350 CB GLN A 21 -1.927 3.661 3.221 1.00 0.00 C ATOM 351 CG GLN A 21 -1.102 4.931 3.350 1.00 0.00 C ATOM 352 CD GLN A 21 -0.648 5.470 2.007 1.00 0.00 C ATOM 353 OE1 GLN A 21 0.486 5.246 1.587 1.00 0.00 O ATOM 354 NE2 GLN A 21 -1.535 6.186 1.326 1.00 0.00 N ATOM 0 H GLN A 21 -2.901 1.396 3.205 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.652 2.507 1.936 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.658 3.792 2.423 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.486 3.506 4.144 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -1.691 5.692 3.863 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -0.229 4.731 3.971 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -2.465 6.347 1.712 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -1.286 6.575 0.416 1.00 0.00 H new ATOM 363 N LYS A 22 -0.318 1.875 5.165 1.00 0.00 N ATOM 364 CA LYS A 22 0.662 1.711 6.231 1.00 0.00 C ATOM 365 C LYS A 22 1.713 0.677 5.842 1.00 0.00 C ATOM 366 O LYS A 22 2.882 0.796 6.210 1.00 0.00 O ATOM 367 CB LYS A 22 -0.030 1.290 7.530 1.00 0.00 C ATOM 368 CG LYS A 22 -0.511 2.461 8.370 1.00 0.00 C ATOM 369 CD LYS A 22 -1.813 2.134 9.085 1.00 0.00 C ATOM 370 CE LYS A 22 -1.656 0.935 10.007 1.00 0.00 C ATOM 371 NZ LYS A 22 -2.274 1.176 11.339 1.00 0.00 N ATOM 0 H LYS A 22 -1.275 1.645 5.432 1.00 0.00 H new ATOM 0 HA LYS A 22 1.158 2.669 6.388 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.881 0.653 7.289 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.661 0.689 8.121 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.252 2.723 9.103 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.654 3.334 7.733 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.139 2.999 9.663 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.592 1.930 8.350 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.115 0.060 9.547 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -0.597 0.710 10.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.146 0.336 11.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.819 1.995 11.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.290 1.366 11.221 1.00 0.00 H new ATOM 385 N GLU A 23 1.288 -0.338 5.096 1.00 0.00 N ATOM 386 CA GLU A 23 2.191 -1.394 4.655 1.00 0.00 C ATOM 387 C GLU A 23 3.228 -0.853 3.674 1.00 0.00 C ATOM 388 O GLU A 23 4.399 -1.235 3.720 1.00 0.00 O ATOM 389 CB GLU A 23 1.401 -2.530 4.002 1.00 0.00 C ATOM 390 CG GLU A 23 1.744 -3.904 4.553 1.00 0.00 C ATOM 391 CD GLU A 23 0.566 -4.858 4.513 1.00 0.00 C ATOM 392 OE1 GLU A 23 -0.518 -4.445 4.050 1.00 0.00 O ATOM 393 OE2 GLU A 23 0.728 -6.019 4.946 1.00 0.00 O ATOM 0 H GLU A 23 0.323 -0.451 4.784 1.00 0.00 H new ATOM 0 HA GLU A 23 2.713 -1.778 5.531 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.335 -2.347 4.141 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.588 -2.521 2.928 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.569 -4.326 3.979 1.00 0.00 H new ATOM 0 HG3 GLU A 23 2.090 -3.803 5.582 1.00 0.00 H new ATOM 400 N ILE A 24 2.795 0.039 2.788 1.00 0.00 N ATOM 401 CA ILE A 24 3.700 0.625 1.804 1.00 0.00 C ATOM 402 C ILE A 24 4.805 1.414 2.507 1.00 0.00 C ATOM 403 O ILE A 24 5.971 1.358 2.116 1.00 0.00 O ATOM 404 CB ILE A 24 2.949 1.519 0.762 1.00 0.00 C ATOM 405 CG1 ILE A 24 2.902 2.998 1.179 1.00 0.00 C ATOM 406 CG2 ILE A 24 1.536 1.004 0.529 1.00 0.00 C ATOM 407 CD1 ILE A 24 4.149 3.762 0.794 1.00 0.00 C ATOM 0 H ILE A 24 1.832 0.370 2.731 1.00 0.00 H new ATOM 0 HA ILE A 24 4.151 -0.195 1.245 1.00 0.00 H new ATOM 0 HB ILE A 24 3.516 1.457 -0.167 1.00 0.00 H new ATOM 0 HG12 ILE A 24 2.036 3.472 0.718 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.763 3.061 2.258 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.032 1.640 -0.199 1.00 0.00 H new ATOM 0 HG22 ILE A 24 1.579 -0.017 0.150 1.00 0.00 H new ATOM 0 HG23 ILE A 24 0.984 1.020 1.468 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.054 4.799 1.116 1.00 0.00 H new ATOM 0 HD12 ILE A 24 5.016 3.310 1.276 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.277 3.728 -0.288 1.00 0.00 H new ATOM 419 N GLU A 25 4.422 2.141 3.554 1.00 0.00 N ATOM 420 CA GLU A 25 5.371 2.935 4.323 1.00 0.00 C ATOM 421 C GLU A 25 6.422 2.035 4.959 1.00 0.00 C ATOM 422 O GLU A 25 7.609 2.365 4.980 1.00 0.00 O ATOM 423 CB GLU A 25 4.644 3.736 5.405 1.00 0.00 C ATOM 424 CG GLU A 25 5.490 4.840 6.016 1.00 0.00 C ATOM 425 CD GLU A 25 5.422 6.133 5.225 1.00 0.00 C ATOM 426 OE1 GLU A 25 4.523 6.257 4.367 1.00 0.00 O ATOM 427 OE2 GLU A 25 6.267 7.020 5.464 1.00 0.00 O ATOM 0 H GLU A 25 3.460 2.195 3.888 1.00 0.00 H new ATOM 0 HA GLU A 25 5.866 3.630 3.645 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.743 4.175 4.977 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.323 3.056 6.194 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.157 5.025 7.037 1.00 0.00 H new ATOM 0 HG3 GLU A 25 6.527 4.508 6.074 1.00 0.00 H new ATOM 434 N ARG A 26 5.981 0.890 5.469 1.00 0.00 N ATOM 435 CA ARG A 26 6.886 -0.064 6.096 1.00 0.00 C ATOM 436 C ARG A 26 7.991 -0.456 5.124 1.00 0.00 C ATOM 437 O ARG A 26 9.165 -0.524 5.492 1.00 0.00 O ATOM 438 CB ARG A 26 6.120 -1.308 6.550 1.00 0.00 C ATOM 439 CG ARG A 26 5.797 -1.315 8.035 1.00 0.00 C ATOM 440 CD ARG A 26 5.913 -2.711 8.624 1.00 0.00 C ATOM 441 NE ARG A 26 4.656 -3.165 9.210 1.00 0.00 N ATOM 442 CZ ARG A 26 4.418 -4.425 9.557 1.00 0.00 C ATOM 443 NH1 ARG A 26 5.349 -5.352 9.377 1.00 0.00 N ATOM 444 NH2 ARG A 26 3.249 -4.761 10.085 1.00 0.00 N ATOM 0 H ARG A 26 5.003 0.601 5.460 1.00 0.00 H new ATOM 0 HA ARG A 26 7.335 0.407 6.970 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.191 -1.379 5.984 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.708 -2.194 6.310 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.474 -0.641 8.559 1.00 0.00 H new ATOM 0 HG3 ARG A 26 4.787 -0.936 8.190 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.222 -3.408 7.845 1.00 0.00 H new ATOM 0 HD3 ARG A 26 6.692 -2.719 9.387 1.00 0.00 H new ATOM 0 HE ARG A 26 3.919 -2.476 9.362 1.00 0.00 H new ATOM 0 HH11 ARG A 26 6.250 -5.098 8.971 1.00 0.00 H new ATOM 0 HH12 ARG A 26 5.164 -6.319 9.644 1.00 0.00 H new ATOM 0 HH21 ARG A 26 2.530 -4.051 10.226 1.00 0.00 H new ATOM 0 HH22 ARG A 26 3.069 -5.729 10.351 1.00 0.00 H new ATOM 458 N HIS A 27 7.608 -0.700 3.874 1.00 0.00 N ATOM 459 CA HIS A 27 8.569 -1.071 2.846 1.00 0.00 C ATOM 460 C HIS A 27 9.495 0.101 2.545 1.00 0.00 C ATOM 461 O HIS A 27 10.643 -0.087 2.145 1.00 0.00 O ATOM 462 CB HIS A 27 7.843 -1.507 1.572 1.00 0.00 C ATOM 463 CG HIS A 27 8.212 -2.885 1.116 1.00 0.00 C ATOM 464 ND1 HIS A 27 7.642 -4.086 1.373 1.00 0.00 N flip ATOM 465 CD2 HIS A 27 9.290 -3.143 0.293 1.00 0.00 C flip ATOM 466 CE1 HIS A 27 8.377 -5.036 0.708 1.00 0.00 C flip ATOM 467 NE2 HIS A 27 9.364 -4.443 0.064 1.00 0.00 N flip ATOM 0 H HIS A 27 6.642 -0.647 3.551 1.00 0.00 H new ATOM 0 HA HIS A 27 9.165 -1.907 3.212 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.767 -1.466 1.744 1.00 0.00 H new ATOM 0 HB3 HIS A 27 8.066 -0.797 0.775 1.00 0.00 H new ATOM 0 HD1 HIS A 27 6.820 -4.254 1.953 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.967 -2.400 -0.102 1.00 0.00 H new ATOM 0 HE1 HIS A 27 8.179 -6.098 0.712 1.00 0.00 H new ATOM 476 N LYS A 28 8.984 1.312 2.750 1.00 0.00 N ATOM 477 CA LYS A 28 9.760 2.524 2.510 1.00 0.00 C ATOM 478 C LYS A 28 10.808 2.717 3.600 1.00 0.00 C ATOM 479 O LYS A 28 11.837 3.353 3.380 1.00 0.00 O ATOM 480 CB LYS A 28 8.837 3.743 2.451 1.00 0.00 C ATOM 481 CG LYS A 28 9.436 4.924 1.707 1.00 0.00 C ATOM 482 CD LYS A 28 9.802 6.053 2.656 1.00 0.00 C ATOM 483 CE LYS A 28 8.582 6.877 3.036 1.00 0.00 C ATOM 484 NZ LYS A 28 8.949 8.074 3.842 1.00 0.00 N ATOM 0 H LYS A 28 8.034 1.480 3.082 1.00 0.00 H new ATOM 0 HA LYS A 28 10.270 2.419 1.552 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.902 3.457 1.969 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.591 4.051 3.467 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.325 4.601 1.165 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.724 5.287 0.965 1.00 0.00 H new ATOM 0 HD2 LYS A 28 10.259 5.640 3.556 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.546 6.697 2.188 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.062 7.194 2.132 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.887 6.257 3.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.089 8.609 4.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 9.423 7.771 4.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.592 8.679 3.292 1.00 0.00 H new ATOM 498 N GLN A 29 10.537 2.160 4.778 1.00 0.00 N ATOM 499 CA GLN A 29 11.459 2.267 5.902 1.00 0.00 C ATOM 500 C GLN A 29 12.631 1.307 5.730 1.00 0.00 C ATOM 501 O GLN A 29 13.773 1.644 6.039 1.00 0.00 O ATOM 502 CB GLN A 29 10.731 1.974 7.216 1.00 0.00 C ATOM 503 CG GLN A 29 11.489 2.443 8.447 1.00 0.00 C ATOM 504 CD GLN A 29 11.087 1.689 9.700 1.00 0.00 C ATOM 505 OE1 GLN A 29 10.894 0.473 9.672 1.00 0.00 O ATOM 506 NE2 GLN A 29 10.958 2.409 10.808 1.00 0.00 N ATOM 0 H GLN A 29 9.688 1.631 4.977 1.00 0.00 H new ATOM 0 HA GLN A 29 11.846 3.286 5.931 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.753 2.456 7.196 1.00 0.00 H new ATOM 0 HB3 GLN A 29 10.556 0.901 7.294 1.00 0.00 H new ATOM 0 HG2 GLN A 29 12.559 2.319 8.280 1.00 0.00 H new ATOM 0 HG3 GLN A 29 11.311 3.508 8.595 1.00 0.00 H new ATOM 0 HE21 GLN A 29 11.128 3.415 10.785 1.00 0.00 H new ATOM 0 HE22 GLN A 29 10.689 1.957 11.682 1.00 0.00 H new ATOM 515 N SER A 30 12.337 0.110 5.233 1.00 0.00 N ATOM 516 CA SER A 30 13.369 -0.900 5.016 1.00 0.00 C ATOM 517 C SER A 30 14.252 -0.527 3.829 1.00 0.00 C ATOM 518 O SER A 30 15.458 -0.774 3.837 1.00 0.00 O ATOM 519 CB SER A 30 12.732 -2.271 4.782 1.00 0.00 C ATOM 520 OG SER A 30 11.435 -2.143 4.226 1.00 0.00 O ATOM 0 H SER A 30 11.396 -0.185 4.973 1.00 0.00 H new ATOM 0 HA SER A 30 13.991 -0.946 5.910 1.00 0.00 H new ATOM 0 HB2 SER A 30 13.361 -2.858 4.113 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.675 -2.814 5.725 1.00 0.00 H new ATOM 0 HG SER A 30 11.450 -1.473 3.511 1.00 0.00 H new ATOM 526 N ILE A 31 13.643 0.069 2.809 1.00 0.00 N ATOM 527 CA ILE A 31 14.371 0.477 1.614 1.00 0.00 C ATOM 528 C ILE A 31 15.179 1.744 1.872 1.00 0.00 C ATOM 529 O ILE A 31 16.256 1.932 1.306 1.00 0.00 O ATOM 530 CB ILE A 31 13.415 0.718 0.430 1.00 0.00 C ATOM 531 CG1 ILE A 31 14.224 0.921 -0.871 1.00 0.00 C ATOM 532 CG2 ILE A 31 12.483 1.889 0.734 1.00 0.00 C ATOM 533 CD1 ILE A 31 14.250 2.342 -1.413 1.00 0.00 C ATOM 0 H ILE A 31 12.645 0.280 2.787 1.00 0.00 H new ATOM 0 HA ILE A 31 15.050 -0.337 1.360 1.00 0.00 H new ATOM 0 HB ILE A 31 12.784 -0.159 0.281 1.00 0.00 H new ATOM 0 HG12 ILE A 31 15.250 0.600 -0.693 1.00 0.00 H new ATOM 0 HG13 ILE A 31 13.813 0.266 -1.639 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.813 2.049 -0.110 1.00 0.00 H new ATOM 0 HG22 ILE A 31 11.897 1.666 1.625 1.00 0.00 H new ATOM 0 HG23 ILE A 31 13.073 2.789 0.904 1.00 0.00 H new ATOM 0 HD11 ILE A 31 14.844 2.372 -2.326 1.00 0.00 H new ATOM 0 HD12 ILE A 31 13.233 2.667 -1.631 1.00 0.00 H new ATOM 0 HD13 ILE A 31 14.692 3.007 -0.671 1.00 0.00 H new ATOM 545 N LYS A 32 14.652 2.609 2.732 1.00 0.00 N ATOM 546 CA LYS A 32 15.326 3.857 3.070 1.00 0.00 C ATOM 547 C LYS A 32 16.463 3.605 4.054 1.00 0.00 C ATOM 548 O LYS A 32 17.444 4.348 4.088 1.00 0.00 O ATOM 549 CB LYS A 32 14.332 4.857 3.662 1.00 0.00 C ATOM 550 CG LYS A 32 14.975 6.155 4.121 1.00 0.00 C ATOM 551 CD LYS A 32 14.221 7.366 3.596 1.00 0.00 C ATOM 552 CE LYS A 32 14.747 7.806 2.239 1.00 0.00 C ATOM 553 NZ LYS A 32 15.178 9.231 2.246 1.00 0.00 N ATOM 0 H LYS A 32 13.761 2.469 3.207 1.00 0.00 H new ATOM 0 HA LYS A 32 15.745 4.277 2.155 1.00 0.00 H new ATOM 0 HB2 LYS A 32 13.569 5.083 2.917 1.00 0.00 H new ATOM 0 HB3 LYS A 32 13.824 4.394 4.508 1.00 0.00 H new ATOM 0 HG2 LYS A 32 15.000 6.185 5.210 1.00 0.00 H new ATOM 0 HG3 LYS A 32 16.009 6.192 3.777 1.00 0.00 H new ATOM 0 HD2 LYS A 32 13.160 7.129 3.516 1.00 0.00 H new ATOM 0 HD3 LYS A 32 14.311 8.188 4.306 1.00 0.00 H new ATOM 0 HE2 LYS A 32 15.588 7.174 1.953 1.00 0.00 H new ATOM 0 HE3 LYS A 32 13.972 7.665 1.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 15.530 9.492 1.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 14.370 9.837 2.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 15.936 9.361 2.946 1.00 0.00 H new ATOM 567 N LYS A 33 16.324 2.550 4.850 1.00 0.00 N ATOM 568 CA LYS A 33 17.340 2.196 5.832 1.00 0.00 C ATOM 569 C LYS A 33 18.529 1.524 5.156 1.00 0.00 C ATOM 570 O LYS A 33 19.678 1.729 5.548 1.00 0.00 O ATOM 571 CB LYS A 33 16.751 1.269 6.897 1.00 0.00 C ATOM 572 CG LYS A 33 17.667 1.055 8.091 1.00 0.00 C ATOM 573 CD LYS A 33 17.387 2.061 9.195 1.00 0.00 C ATOM 574 CE LYS A 33 18.674 2.635 9.766 1.00 0.00 C ATOM 575 NZ LYS A 33 19.161 1.852 10.936 1.00 0.00 N ATOM 0 H LYS A 33 15.517 1.926 4.834 1.00 0.00 H new ATOM 0 HA LYS A 33 17.684 3.112 6.312 1.00 0.00 H new ATOM 0 HB2 LYS A 33 15.805 1.684 7.245 1.00 0.00 H new ATOM 0 HB3 LYS A 33 16.528 0.303 6.443 1.00 0.00 H new ATOM 0 HG2 LYS A 33 17.534 0.044 8.476 1.00 0.00 H new ATOM 0 HG3 LYS A 33 18.706 1.141 7.774 1.00 0.00 H new ATOM 0 HD2 LYS A 33 16.769 2.869 8.804 1.00 0.00 H new ATOM 0 HD3 LYS A 33 16.817 1.581 9.990 1.00 0.00 H new ATOM 0 HE2 LYS A 33 19.441 2.646 8.992 1.00 0.00 H new ATOM 0 HE3 LYS A 33 18.508 3.670 10.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 20.040 2.276 11.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 18.440 1.862 11.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 19.344 0.870 10.645 1.00 0.00 H new ATOM 885 N SER B 11 17.114 -1.084 -4.927 1.00 0.00 N ATOM 886 CA SER B 11 16.324 -0.718 -6.092 1.00 0.00 C ATOM 887 C SER B 11 15.078 -1.588 -6.159 1.00 0.00 C ATOM 888 O SER B 11 14.030 -1.161 -6.646 1.00 0.00 O ATOM 889 CB SER B 11 17.147 -0.876 -7.372 1.00 0.00 C ATOM 890 OG SER B 11 16.655 -0.037 -8.402 1.00 0.00 O ATOM 0 HA SER B 11 16.029 0.327 -6.002 1.00 0.00 H new ATOM 0 HB2 SER B 11 18.190 -0.634 -7.169 1.00 0.00 H new ATOM 0 HB3 SER B 11 17.118 -1.915 -7.700 1.00 0.00 H new ATOM 0 HG SER B 11 17.199 -0.156 -9.208 1.00 0.00 H new ATOM 896 N HIS B 12 15.199 -2.809 -5.645 1.00 0.00 N ATOM 897 CA HIS B 12 14.085 -3.741 -5.626 1.00 0.00 C ATOM 898 C HIS B 12 13.062 -3.298 -4.577 1.00 0.00 C ATOM 899 O HIS B 12 11.870 -3.186 -4.869 1.00 0.00 O ATOM 900 CB HIS B 12 14.613 -5.174 -5.376 1.00 0.00 C ATOM 901 CG HIS B 12 13.839 -5.993 -4.381 1.00 0.00 C ATOM 902 ND1 HIS B 12 13.999 -6.140 -3.047 1.00 0.00 N flip ATOM 903 CD2 HIS B 12 12.759 -6.780 -4.725 1.00 0.00 C flip ATOM 904 CE1 HIS B 12 13.025 -7.003 -2.612 1.00 0.00 C flip ATOM 905 NE2 HIS B 12 12.289 -7.375 -3.643 1.00 0.00 N flip ATOM 0 H HIS B 12 16.060 -3.173 -5.237 1.00 0.00 H new ATOM 0 HA HIS B 12 13.576 -3.747 -6.590 1.00 0.00 H new ATOM 0 HB2 HIS B 12 14.624 -5.707 -6.326 1.00 0.00 H new ATOM 0 HB3 HIS B 12 15.646 -5.106 -5.036 1.00 0.00 H new ATOM 0 HD2 HIS B 12 12.360 -6.892 -5.722 1.00 0.00 H new ATOM 0 HE1 HIS B 12 12.883 -7.326 -1.591 1.00 0.00 H new ATOM 0 HE2 HIS B 12 11.494 -8.013 -3.610 1.00 0.00 H new ATOM 914 N HIS B 13 13.534 -3.029 -3.360 1.00 0.00 N ATOM 915 CA HIS B 13 12.643 -2.584 -2.299 1.00 0.00 C ATOM 916 C HIS B 13 11.926 -1.309 -2.718 1.00 0.00 C ATOM 917 O HIS B 13 10.757 -1.110 -2.397 1.00 0.00 O ATOM 918 CB HIS B 13 13.411 -2.333 -1.003 1.00 0.00 C ATOM 919 CG HIS B 13 14.103 -3.538 -0.457 1.00 0.00 C ATOM 920 ND1 HIS B 13 13.635 -4.824 -0.628 1.00 0.00 N ATOM 921 CD2 HIS B 13 15.233 -3.643 0.276 1.00 0.00 C ATOM 922 CE1 HIS B 13 14.450 -5.670 -0.020 1.00 0.00 C ATOM 923 NE2 HIS B 13 15.428 -4.977 0.534 1.00 0.00 N ATOM 0 H HIS B 13 14.514 -3.111 -3.090 1.00 0.00 H new ATOM 0 HA HIS B 13 11.913 -3.374 -2.122 1.00 0.00 H new ATOM 0 HB2 HIS B 13 14.151 -1.552 -1.178 1.00 0.00 H new ATOM 0 HB3 HIS B 13 12.719 -1.954 -0.251 1.00 0.00 H new ATOM 0 HD2 HIS B 13 15.865 -2.829 0.599 1.00 0.00 H new ATOM 0 HE1 HIS B 13 14.335 -6.743 0.017 1.00 0.00 H new ATOM 0 HE2 HIS B 13 16.203 -5.370 1.068 1.00 0.00 H new ATOM 932 N ALA B 14 12.638 -0.448 -3.445 1.00 0.00 N ATOM 933 CA ALA B 14 12.066 0.805 -3.914 1.00 0.00 C ATOM 934 C ALA B 14 10.837 0.537 -4.769 1.00 0.00 C ATOM 935 O ALA B 14 9.762 1.079 -4.518 1.00 0.00 O ATOM 936 CB ALA B 14 13.099 1.601 -4.699 1.00 0.00 C ATOM 0 H ALA B 14 13.609 -0.598 -3.719 1.00 0.00 H new ATOM 0 HA ALA B 14 11.764 1.394 -3.048 1.00 0.00 H new ATOM 0 HB1 ALA B 14 12.654 2.535 -5.042 1.00 0.00 H new ATOM 0 HB2 ALA B 14 13.953 1.820 -4.058 1.00 0.00 H new ATOM 0 HB3 ALA B 14 13.430 1.019 -5.559 1.00 0.00 H new ATOM 942 N LYS B 15 11.000 -0.320 -5.770 1.00 0.00 N ATOM 943 CA LYS B 15 9.897 -0.677 -6.648 1.00 0.00 C ATOM 944 C LYS B 15 8.772 -1.327 -5.848 1.00 0.00 C ATOM 945 O LYS B 15 7.621 -1.350 -6.282 1.00 0.00 O ATOM 946 CB LYS B 15 10.376 -1.627 -7.747 1.00 0.00 C ATOM 947 CG LYS B 15 9.399 -1.761 -8.904 1.00 0.00 C ATOM 948 CD LYS B 15 9.837 -2.840 -9.881 1.00 0.00 C ATOM 949 CE LYS B 15 8.672 -3.725 -10.293 1.00 0.00 C ATOM 950 NZ LYS B 15 8.860 -4.294 -11.655 1.00 0.00 N ATOM 0 H LYS B 15 11.884 -0.779 -5.992 1.00 0.00 H new ATOM 0 HA LYS B 15 9.518 0.233 -7.113 1.00 0.00 H new ATOM 0 HB2 LYS B 15 11.333 -1.273 -8.130 1.00 0.00 H new ATOM 0 HB3 LYS B 15 10.550 -2.612 -7.314 1.00 0.00 H new ATOM 0 HG2 LYS B 15 8.407 -1.998 -8.519 1.00 0.00 H new ATOM 0 HG3 LYS B 15 9.318 -0.807 -9.426 1.00 0.00 H new ATOM 0 HD2 LYS B 15 10.273 -2.376 -10.766 1.00 0.00 H new ATOM 0 HD3 LYS B 15 10.616 -3.451 -9.425 1.00 0.00 H new ATOM 0 HE2 LYS B 15 8.560 -4.536 -9.573 1.00 0.00 H new ATOM 0 HE3 LYS B 15 7.749 -3.146 -10.266 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 8.044 -4.891 -11.898 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 8.941 -3.521 -12.346 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 9.727 -4.868 -11.675 1.00 0.00 H new ATOM 964 N GLU B 16 9.115 -1.859 -4.674 1.00 0.00 N ATOM 965 CA GLU B 16 8.136 -2.510 -3.813 1.00 0.00 C ATOM 966 C GLU B 16 7.262 -1.486 -3.096 1.00 0.00 C ATOM 967 O GLU B 16 6.064 -1.702 -2.920 1.00 0.00 O ATOM 968 CB GLU B 16 8.840 -3.403 -2.790 1.00 0.00 C ATOM 969 CG GLU B 16 8.767 -4.885 -3.122 1.00 0.00 C ATOM 970 CD GLU B 16 7.348 -5.355 -3.376 1.00 0.00 C ATOM 971 OE1 GLU B 16 6.501 -5.206 -2.470 1.00 0.00 O ATOM 972 OE2 GLU B 16 7.083 -5.872 -4.482 1.00 0.00 O ATOM 0 H GLU B 16 10.064 -1.850 -4.301 1.00 0.00 H new ATOM 0 HA GLU B 16 7.493 -3.124 -4.443 1.00 0.00 H new ATOM 0 HB2 GLU B 16 9.886 -3.106 -2.720 1.00 0.00 H new ATOM 0 HB3 GLU B 16 8.396 -3.237 -1.809 1.00 0.00 H new ATOM 0 HG2 GLU B 16 9.376 -5.087 -4.003 1.00 0.00 H new ATOM 0 HG3 GLU B 16 9.195 -5.459 -2.300 1.00 0.00 H new ATOM 979 N ILE B 17 7.862 -0.372 -2.677 1.00 0.00 N ATOM 980 CA ILE B 17 7.118 0.670 -1.979 1.00 0.00 C ATOM 981 C ILE B 17 6.173 1.400 -2.933 1.00 0.00 C ATOM 982 O ILE B 17 5.080 1.817 -2.546 1.00 0.00 O ATOM 983 CB ILE B 17 8.074 1.675 -1.281 1.00 0.00 C ATOM 984 CG1 ILE B 17 8.600 2.737 -2.256 1.00 0.00 C ATOM 985 CG2 ILE B 17 9.239 0.931 -0.650 1.00 0.00 C ATOM 986 CD1 ILE B 17 7.844 4.046 -2.190 1.00 0.00 C ATOM 0 H ILE B 17 8.853 -0.171 -2.808 1.00 0.00 H new ATOM 0 HA ILE B 17 6.519 0.186 -1.208 1.00 0.00 H new ATOM 0 HB ILE B 17 7.503 2.189 -0.507 1.00 0.00 H new ATOM 0 HG12 ILE B 17 9.653 2.924 -2.044 1.00 0.00 H new ATOM 0 HG13 ILE B 17 8.544 2.345 -3.272 1.00 0.00 H new ATOM 0 HG21 ILE B 17 9.905 1.643 -0.163 1.00 0.00 H new ATOM 0 HG22 ILE B 17 8.862 0.223 0.088 1.00 0.00 H new ATOM 0 HG23 ILE B 17 9.788 0.392 -1.422 1.00 0.00 H new ATOM 0 HD11 ILE B 17 8.270 4.749 -2.906 1.00 0.00 H new ATOM 0 HD12 ILE B 17 6.795 3.873 -2.432 1.00 0.00 H new ATOM 0 HD13 ILE B 17 7.921 4.460 -1.185 1.00 0.00 H new ATOM 998 N GLU B 18 6.602 1.547 -4.183 1.00 0.00 N ATOM 999 CA GLU B 18 5.795 2.222 -5.193 1.00 0.00 C ATOM 1000 C GLU B 18 4.640 1.335 -5.644 1.00 0.00 C ATOM 1001 O GLU B 18 3.518 1.807 -5.828 1.00 0.00 O ATOM 1002 CB GLU B 18 6.660 2.605 -6.396 1.00 0.00 C ATOM 1003 CG GLU B 18 6.214 3.885 -7.082 1.00 0.00 C ATOM 1004 CD GLU B 18 6.625 3.938 -8.541 1.00 0.00 C ATOM 1005 OE1 GLU B 18 7.568 3.211 -8.918 1.00 0.00 O ATOM 1006 OE2 GLU B 18 6.004 4.707 -9.305 1.00 0.00 O ATOM 0 H GLU B 18 7.503 1.208 -4.520 1.00 0.00 H new ATOM 0 HA GLU B 18 5.383 3.128 -4.749 1.00 0.00 H new ATOM 0 HB2 GLU B 18 7.693 2.719 -6.068 1.00 0.00 H new ATOM 0 HB3 GLU B 18 6.643 1.790 -7.119 1.00 0.00 H new ATOM 0 HG2 GLU B 18 5.130 3.973 -7.010 1.00 0.00 H new ATOM 0 HG3 GLU B 18 6.638 4.741 -6.557 1.00 0.00 H new ATOM 1013 N ARG B 19 4.922 0.048 -5.815 1.00 0.00 N ATOM 1014 CA ARG B 19 3.903 -0.903 -6.238 1.00 0.00 C ATOM 1015 C ARG B 19 2.867 -1.100 -5.140 1.00 0.00 C ATOM 1016 O ARG B 19 1.687 -1.322 -5.415 1.00 0.00 O ATOM 1017 CB ARG B 19 4.542 -2.244 -6.603 1.00 0.00 C ATOM 1018 CG ARG B 19 4.893 -2.370 -8.076 1.00 0.00 C ATOM 1019 CD ARG B 19 5.070 -3.823 -8.485 1.00 0.00 C ATOM 1020 NE ARG B 19 4.527 -4.086 -9.815 1.00 0.00 N ATOM 1021 CZ ARG B 19 4.839 -5.157 -10.538 1.00 0.00 C ATOM 1022 NH1 ARG B 19 5.686 -6.059 -10.061 1.00 0.00 N ATOM 1023 NH2 ARG B 19 4.305 -5.327 -11.740 1.00 0.00 N ATOM 0 H ARG B 19 5.846 -0.359 -5.667 1.00 0.00 H new ATOM 0 HA ARG B 19 3.405 -0.500 -7.120 1.00 0.00 H new ATOM 0 HB2 ARG B 19 5.446 -2.379 -6.010 1.00 0.00 H new ATOM 0 HB3 ARG B 19 3.859 -3.049 -6.331 1.00 0.00 H new ATOM 0 HG2 ARG B 19 4.107 -1.915 -8.678 1.00 0.00 H new ATOM 0 HG3 ARG B 19 5.811 -1.819 -8.281 1.00 0.00 H new ATOM 0 HD2 ARG B 19 6.130 -4.078 -8.469 1.00 0.00 H new ATOM 0 HD3 ARG B 19 4.576 -4.467 -7.758 1.00 0.00 H new ATOM 0 HE ARG B 19 3.873 -3.411 -10.211 1.00 0.00 H new ATOM 0 HH11 ARG B 19 6.100 -5.932 -9.137 1.00 0.00 H new ATOM 0 HH12 ARG B 19 5.924 -6.880 -10.618 1.00 0.00 H new ATOM 0 HH21 ARG B 19 3.654 -4.635 -12.111 1.00 0.00 H new ATOM 0 HH22 ARG B 19 4.546 -6.149 -12.293 1.00 0.00 H new ATOM 1037 N LEU B 20 3.313 -1.004 -3.892 1.00 0.00 N ATOM 1038 CA LEU B 20 2.421 -1.160 -2.756 1.00 0.00 C ATOM 1039 C LEU B 20 1.422 -0.013 -2.716 1.00 0.00 C ATOM 1040 O LEU B 20 0.230 -0.223 -2.504 1.00 0.00 O ATOM 1041 CB LEU B 20 3.219 -1.210 -1.452 1.00 0.00 C ATOM 1042 CG LEU B 20 2.913 -2.406 -0.550 1.00 0.00 C ATOM 1043 CD1 LEU B 20 1.411 -2.586 -0.394 1.00 0.00 C ATOM 1044 CD2 LEU B 20 3.549 -3.671 -1.109 1.00 0.00 C ATOM 0 H LEU B 20 4.285 -0.819 -3.645 1.00 0.00 H new ATOM 0 HA LEU B 20 1.878 -2.099 -2.866 1.00 0.00 H new ATOM 0 HB2 LEU B 20 4.282 -1.220 -1.695 1.00 0.00 H new ATOM 0 HB3 LEU B 20 3.029 -0.294 -0.892 1.00 0.00 H new ATOM 0 HG LEU B 20 3.339 -2.213 0.435 1.00 0.00 H new ATOM 0 HD11 LEU B 20 1.212 -3.442 0.251 1.00 0.00 H new ATOM 0 HD12 LEU B 20 0.981 -1.689 0.051 1.00 0.00 H new ATOM 0 HD13 LEU B 20 0.961 -2.757 -1.372 1.00 0.00 H new ATOM 0 HD21 LEU B 20 3.321 -4.512 -0.455 1.00 0.00 H new ATOM 0 HD22 LEU B 20 3.152 -3.868 -2.105 1.00 0.00 H new ATOM 0 HD23 LEU B 20 4.629 -3.539 -1.168 1.00 0.00 H new ATOM 1056 N GLN B 21 1.922 1.201 -2.925 1.00 0.00 N ATOM 1057 CA GLN B 21 1.076 2.388 -2.918 1.00 0.00 C ATOM 1058 C GLN B 21 -0.041 2.260 -3.948 1.00 0.00 C ATOM 1059 O GLN B 21 -1.207 2.520 -3.649 1.00 0.00 O ATOM 1060 CB GLN B 21 1.911 3.637 -3.204 1.00 0.00 C ATOM 1061 CG GLN B 21 1.083 4.906 -3.334 1.00 0.00 C ATOM 1062 CD GLN B 21 0.638 5.452 -1.992 1.00 0.00 C ATOM 1063 OE1 GLN B 21 -0.494 5.231 -1.563 1.00 0.00 O ATOM 1064 NE2 GLN B 21 1.530 6.171 -1.321 1.00 0.00 N ATOM 0 H GLN B 21 2.909 1.388 -3.101 1.00 0.00 H new ATOM 0 HA GLN B 21 0.627 2.481 -1.929 1.00 0.00 H new ATOM 0 HB2 GLN B 21 2.639 3.768 -2.403 1.00 0.00 H new ATOM 0 HB3 GLN B 21 2.474 3.485 -4.125 1.00 0.00 H new ATOM 0 HG2 GLN B 21 1.667 5.665 -3.855 1.00 0.00 H new ATOM 0 HG3 GLN B 21 0.206 4.702 -3.948 1.00 0.00 H new ATOM 0 HE21 GLN B 21 2.458 6.329 -1.715 1.00 0.00 H new ATOM 0 HE22 GLN B 21 1.288 6.565 -0.412 1.00 0.00 H new ATOM 1073 N LYS B 22 0.320 1.856 -5.160 1.00 0.00 N ATOM 1074 CA LYS B 22 -0.658 1.693 -6.229 1.00 0.00 C ATOM 1075 C LYS B 22 -1.709 0.660 -5.842 1.00 0.00 C ATOM 1076 O LYS B 22 -2.875 0.770 -6.226 1.00 0.00 O ATOM 1077 CB LYS B 22 0.036 1.275 -7.527 1.00 0.00 C ATOM 1078 CG LYS B 22 0.511 2.448 -8.368 1.00 0.00 C ATOM 1079 CD LYS B 22 1.814 2.128 -9.084 1.00 0.00 C ATOM 1080 CE LYS B 22 1.661 0.934 -10.010 1.00 0.00 C ATOM 1081 NZ LYS B 22 2.278 1.182 -11.343 1.00 0.00 N ATOM 0 H LYS B 22 1.280 1.636 -5.427 1.00 0.00 H new ATOM 0 HA LYS B 22 -1.154 2.651 -6.387 1.00 0.00 H new ATOM 0 HB2 LYS B 22 0.890 0.643 -7.285 1.00 0.00 H new ATOM 0 HB3 LYS B 22 -0.651 0.670 -8.118 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -0.254 2.706 -9.100 1.00 0.00 H new ATOM 0 HG3 LYS B 22 0.650 3.322 -7.731 1.00 0.00 H new ATOM 0 HD2 LYS B 22 2.138 2.996 -9.658 1.00 0.00 H new ATOM 0 HD3 LYS B 22 2.593 1.923 -8.350 1.00 0.00 H new ATOM 0 HE2 LYS B 22 2.123 0.059 -9.553 1.00 0.00 H new ATOM 0 HE3 LYS B 22 0.603 0.706 -10.137 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 2.152 0.344 -11.945 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 1.820 2.002 -11.790 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 3.293 1.374 -11.225 1.00 0.00 H new ATOM 1095 N GLU B 23 -1.290 -0.344 -5.079 1.00 0.00 N ATOM 1096 CA GLU B 23 -2.195 -1.398 -4.638 1.00 0.00 C ATOM 1097 C GLU B 23 -3.235 -0.857 -3.661 1.00 0.00 C ATOM 1098 O GLU B 23 -4.406 -1.240 -3.709 1.00 0.00 O ATOM 1099 CB GLU B 23 -1.407 -2.535 -3.984 1.00 0.00 C ATOM 1100 CG GLU B 23 -1.744 -3.908 -4.540 1.00 0.00 C ATOM 1101 CD GLU B 23 -0.561 -4.856 -4.509 1.00 0.00 C ATOM 1102 OE1 GLU B 23 0.522 -4.438 -4.049 1.00 0.00 O ATOM 1103 OE2 GLU B 23 -0.717 -6.015 -4.945 1.00 0.00 O ATOM 0 H GLU B 23 -0.329 -0.450 -4.753 1.00 0.00 H new ATOM 0 HA GLU B 23 -2.716 -1.782 -5.515 1.00 0.00 H new ATOM 0 HB2 GLU B 23 -0.341 -2.350 -4.117 1.00 0.00 H new ATOM 0 HB3 GLU B 23 -1.600 -2.529 -2.911 1.00 0.00 H new ATOM 0 HG2 GLU B 23 -2.564 -4.338 -3.965 1.00 0.00 H new ATOM 0 HG3 GLU B 23 -2.095 -3.804 -5.567 1.00 0.00 H new ATOM 1110 N ILE B 24 -2.806 0.039 -2.775 1.00 0.00 N ATOM 1111 CA ILE B 24 -3.714 0.624 -1.795 1.00 0.00 C ATOM 1112 C ILE B 24 -4.816 1.417 -2.501 1.00 0.00 C ATOM 1113 O ILE B 24 -5.981 1.368 -2.110 1.00 0.00 O ATOM 1114 CB ILE B 24 -2.967 1.514 -0.749 1.00 0.00 C ATOM 1115 CG1 ILE B 24 -2.900 2.988 -1.173 1.00 0.00 C ATOM 1116 CG2 ILE B 24 -1.563 0.983 -0.492 1.00 0.00 C ATOM 1117 CD1 ILE B 24 -4.135 3.773 -0.789 1.00 0.00 C ATOM 0 H ILE B 24 -1.844 0.373 -2.716 1.00 0.00 H new ATOM 0 HA ILE B 24 -4.169 -0.197 -1.240 1.00 0.00 H new ATOM 0 HB ILE B 24 -3.546 1.464 0.173 1.00 0.00 H new ATOM 0 HG12 ILE B 24 -2.026 3.452 -0.716 1.00 0.00 H new ATOM 0 HG13 ILE B 24 -2.763 3.043 -2.253 1.00 0.00 H new ATOM 0 HG21 ILE B 24 -1.062 1.618 0.239 1.00 0.00 H new ATOM 0 HG22 ILE B 24 -1.624 -0.035 -0.107 1.00 0.00 H new ATOM 0 HG23 ILE B 24 -0.997 0.986 -1.423 1.00 0.00 H new ATOM 0 HD11 ILE B 24 -4.025 4.807 -1.116 1.00 0.00 H new ATOM 0 HD12 ILE B 24 -5.010 3.332 -1.267 1.00 0.00 H new ATOM 0 HD13 ILE B 24 -4.261 3.747 0.293 1.00 0.00 H new ATOM 1129 N GLU B 25 -4.428 2.138 -3.551 1.00 0.00 N ATOM 1130 CA GLU B 25 -5.374 2.934 -4.321 1.00 0.00 C ATOM 1131 C GLU B 25 -6.427 2.035 -4.959 1.00 0.00 C ATOM 1132 O GLU B 25 -7.612 2.366 -4.979 1.00 0.00 O ATOM 1133 CB GLU B 25 -4.644 3.733 -5.402 1.00 0.00 C ATOM 1134 CG GLU B 25 -5.486 4.841 -6.013 1.00 0.00 C ATOM 1135 CD GLU B 25 -5.418 6.130 -5.216 1.00 0.00 C ATOM 1136 OE1 GLU B 25 -4.520 6.251 -4.358 1.00 0.00 O ATOM 1137 OE2 GLU B 25 -6.264 7.019 -5.453 1.00 0.00 O ATOM 0 H GLU B 25 -3.466 2.186 -3.886 1.00 0.00 H new ATOM 0 HA GLU B 25 -5.869 3.631 -3.644 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -3.742 4.168 -4.973 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -4.325 3.053 -6.192 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -5.148 5.030 -7.032 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -6.523 4.512 -6.077 1.00 0.00 H new ATOM 1144 N ARG B 26 -5.984 0.890 -5.468 1.00 0.00 N ATOM 1145 CA ARG B 26 -6.889 -0.064 -6.096 1.00 0.00 C ATOM 1146 C ARG B 26 -7.994 -0.458 -5.123 1.00 0.00 C ATOM 1147 O ARG B 26 -9.167 -0.531 -5.492 1.00 0.00 O ATOM 1148 CB ARG B 26 -6.123 -1.307 -6.551 1.00 0.00 C ATOM 1149 CG ARG B 26 -5.798 -1.310 -8.036 1.00 0.00 C ATOM 1150 CD ARG B 26 -5.916 -2.705 -8.629 1.00 0.00 C ATOM 1151 NE ARG B 26 -4.657 -3.158 -9.216 1.00 0.00 N ATOM 1152 CZ ARG B 26 -4.419 -4.417 -9.563 1.00 0.00 C ATOM 1153 NH1 ARG B 26 -5.350 -5.345 -9.384 1.00 0.00 N ATOM 1154 NH2 ARG B 26 -3.249 -4.752 -10.092 1.00 0.00 N ATOM 0 H ARG B 26 -5.006 0.601 -5.458 1.00 0.00 H new ATOM 0 HA ARG B 26 -7.338 0.408 -6.970 1.00 0.00 H new ATOM 0 HB2 ARG B 26 -5.195 -1.380 -5.984 1.00 0.00 H new ATOM 0 HB3 ARG B 26 -6.711 -2.193 -6.314 1.00 0.00 H new ATOM 0 HG2 ARG B 26 -6.473 -0.633 -8.559 1.00 0.00 H new ATOM 0 HG3 ARG B 26 -4.787 -0.933 -8.189 1.00 0.00 H new ATOM 0 HD2 ARG B 26 -6.226 -3.404 -7.852 1.00 0.00 H new ATOM 0 HD3 ARG B 26 -6.694 -2.710 -9.392 1.00 0.00 H new ATOM 0 HE ARG B 26 -3.920 -2.469 -9.367 1.00 0.00 H new ATOM 0 HH11 ARG B 26 -6.251 -5.092 -8.979 1.00 0.00 H new ATOM 0 HH12 ARG B 26 -5.165 -6.312 -9.652 1.00 0.00 H new ATOM 0 HH21 ARG B 26 -2.531 -4.042 -10.233 1.00 0.00 H new ATOM 0 HH22 ARG B 26 -3.068 -5.720 -10.358 1.00 0.00 H new ATOM 1168 N HIS B 27 -7.611 -0.696 -3.872 1.00 0.00 N ATOM 1169 CA HIS B 27 -8.570 -1.067 -2.843 1.00 0.00 C ATOM 1170 C HIS B 27 -9.496 0.104 -2.542 1.00 0.00 C ATOM 1171 O HIS B 27 -10.644 -0.084 -2.140 1.00 0.00 O ATOM 1172 CB HIS B 27 -7.845 -1.506 -1.570 1.00 0.00 C ATOM 1173 CG HIS B 27 -8.212 -2.885 -1.116 1.00 0.00 C ATOM 1174 ND1 HIS B 27 -9.286 -3.145 -0.291 1.00 0.00 N ATOM 1175 CD2 HIS B 27 -7.641 -4.085 -1.378 1.00 0.00 C ATOM 1176 CE1 HIS B 27 -9.360 -4.445 -0.064 1.00 0.00 C ATOM 1177 NE2 HIS B 27 -8.374 -5.036 -0.712 1.00 0.00 N ATOM 0 H HIS B 27 -6.645 -0.638 -3.549 1.00 0.00 H new ATOM 0 HA HIS B 27 -9.166 -1.903 -3.209 1.00 0.00 H new ATOM 0 HB2 HIS B 27 -6.769 -1.463 -1.741 1.00 0.00 H new ATOM 0 HB3 HIS B 27 -8.069 -0.798 -0.772 1.00 0.00 H new ATOM 0 HD2 HIS B 27 -6.772 -4.261 -1.995 1.00 0.00 H new ATOM 0 HE1 HIS B 27 -10.101 -4.939 0.547 1.00 0.00 H new ATOM 0 HE2 HIS B 27 -8.186 -6.039 -0.717 1.00 0.00 H new ATOM 1186 N LYS B 28 -8.985 1.315 -2.746 1.00 0.00 N ATOM 1187 CA LYS B 28 -9.761 2.526 -2.505 1.00 0.00 C ATOM 1188 C LYS B 28 -10.809 2.721 -3.595 1.00 0.00 C ATOM 1189 O LYS B 28 -11.838 3.356 -3.373 1.00 0.00 O ATOM 1190 CB LYS B 28 -8.837 3.744 -2.444 1.00 0.00 C ATOM 1191 CG LYS B 28 -9.435 4.925 -1.698 1.00 0.00 C ATOM 1192 CD LYS B 28 -9.801 6.056 -2.644 1.00 0.00 C ATOM 1193 CE LYS B 28 -8.582 6.879 -3.025 1.00 0.00 C ATOM 1194 NZ LYS B 28 -8.949 8.078 -3.830 1.00 0.00 N ATOM 0 H LYS B 28 -8.035 1.483 -3.078 1.00 0.00 H new ATOM 0 HA LYS B 28 -10.272 2.419 -1.548 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -7.902 3.457 -1.963 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -8.590 4.054 -3.460 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -10.323 4.602 -1.156 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -8.723 5.286 -0.956 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -10.260 5.645 -3.543 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -10.544 6.700 -2.173 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -8.060 7.194 -2.121 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -7.889 6.259 -3.593 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -8.089 8.612 -4.069 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -9.424 7.777 -4.705 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -9.590 8.683 -3.279 1.00 0.00 H new ATOM 1208 N GLN B 29 -10.538 2.166 -4.773 1.00 0.00 N ATOM 1209 CA GLN B 29 -11.460 2.275 -5.897 1.00 0.00 C ATOM 1210 C GLN B 29 -12.631 1.314 -5.726 1.00 0.00 C ATOM 1211 O GLN B 29 -13.774 1.652 -6.032 1.00 0.00 O ATOM 1212 CB GLN B 29 -10.732 1.983 -7.210 1.00 0.00 C ATOM 1213 CG GLN B 29 -11.490 2.451 -8.442 1.00 0.00 C ATOM 1214 CD GLN B 29 -11.088 1.699 -9.696 1.00 0.00 C ATOM 1215 OE1 GLN B 29 -10.895 0.483 -9.669 1.00 0.00 O ATOM 1216 NE2 GLN B 29 -10.959 2.420 -10.802 1.00 0.00 N ATOM 0 H GLN B 29 -9.689 1.637 -4.973 1.00 0.00 H new ATOM 0 HA GLN B 29 -11.847 3.294 -5.925 1.00 0.00 H new ATOM 0 HB2 GLN B 29 -9.755 2.466 -7.189 1.00 0.00 H new ATOM 0 HB3 GLN B 29 -10.556 0.910 -7.288 1.00 0.00 H new ATOM 0 HG2 GLN B 29 -12.560 2.325 -8.275 1.00 0.00 H new ATOM 0 HG3 GLN B 29 -11.313 3.516 -8.590 1.00 0.00 H new ATOM 0 HE21 GLN B 29 -11.129 3.425 -10.778 1.00 0.00 H new ATOM 0 HE22 GLN B 29 -10.690 1.969 -11.676 1.00 0.00 H new ATOM 1225 N SER B 30 -12.339 0.114 -5.232 1.00 0.00 N ATOM 1226 CA SER B 30 -13.370 -0.895 -5.017 1.00 0.00 C ATOM 1227 C SER B 30 -14.252 -0.523 -3.829 1.00 0.00 C ATOM 1228 O SER B 30 -15.459 -0.769 -3.838 1.00 0.00 O ATOM 1229 CB SER B 30 -12.733 -2.266 -4.784 1.00 0.00 C ATOM 1230 OG SER B 30 -11.436 -2.140 -4.228 1.00 0.00 O ATOM 0 H SER B 30 -11.398 -0.183 -4.974 1.00 0.00 H new ATOM 0 HA SER B 30 -13.992 -0.940 -5.911 1.00 0.00 H new ATOM 0 HB2 SER B 30 -13.363 -2.854 -4.116 1.00 0.00 H new ATOM 0 HB3 SER B 30 -12.676 -2.809 -5.728 1.00 0.00 H new ATOM 0 HG SER B 30 -11.454 -1.483 -3.501 1.00 0.00 H new ATOM 1236 N ILE B 31 -13.643 0.071 -2.808 1.00 0.00 N ATOM 1237 CA ILE B 31 -14.371 0.478 -1.613 1.00 0.00 C ATOM 1238 C ILE B 31 -15.180 1.745 -1.869 1.00 0.00 C ATOM 1239 O ILE B 31 -16.258 1.930 -1.304 1.00 0.00 O ATOM 1240 CB ILE B 31 -13.415 0.717 -0.429 1.00 0.00 C ATOM 1241 CG1 ILE B 31 -14.223 0.921 0.873 1.00 0.00 C ATOM 1242 CG2 ILE B 31 -12.483 1.889 -0.734 1.00 0.00 C ATOM 1243 CD1 ILE B 31 -14.248 2.341 1.415 1.00 0.00 C ATOM 0 H ILE B 31 -12.645 0.281 -2.785 1.00 0.00 H new ATOM 0 HA ILE B 31 -15.050 -0.336 -1.360 1.00 0.00 H new ATOM 0 HB ILE B 31 -12.786 -0.160 -0.280 1.00 0.00 H new ATOM 0 HG12 ILE B 31 -15.250 0.601 0.696 1.00 0.00 H new ATOM 0 HG13 ILE B 31 -13.812 0.265 1.641 1.00 0.00 H new ATOM 0 HG21 ILE B 31 -11.812 2.049 0.110 1.00 0.00 H new ATOM 0 HG22 ILE B 31 -11.898 1.666 -1.626 1.00 0.00 H new ATOM 0 HG23 ILE B 31 -13.074 2.789 -0.903 1.00 0.00 H new ATOM 0 HD11 ILE B 31 -14.841 2.371 2.329 1.00 0.00 H new ATOM 0 HD12 ILE B 31 -13.230 2.665 1.632 1.00 0.00 H new ATOM 0 HD13 ILE B 31 -14.690 3.006 0.673 1.00 0.00 H new