USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=8 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= -3.68 F(o=-9.7!,f=-6.7) USER MOD Set 1.2: B 13 HIS : no HD1:sc= -3.01 K(o=-6.7,f=-9.2!) USER MOD Single : A 13 HIS : no HD1:sc=-0.00427 X(o=-0.0043,f=-0.036) USER MOD Single : A 15 LYS NZ :NH3+ 160:sc= -0.0321 (180deg=-0.201) USER MOD Single : A 21 GLN : amide:sc= -0.248 X(o=-0.25,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS :FLIP no HD1:sc= -3.89 F(o=-5.8!,f=-3.9) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc=-0.00543 X(o=-0.0054,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= -0.163 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 -18:sc= 0.205 USER MOD Single : B 15 LYS NZ :NH3+ 159:sc= -0.0214 (180deg=-0.171) USER MOD Single : B 21 GLN : amide:sc= -0.242 X(o=-0.24,f=0) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 27 HIS :FLIP no HD1:sc= -3.73 F(o=-5.9!,f=-3.7) USER MOD Single : B 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 29 GLN : amide:sc=-0.00758 X(o=-0.0076,f=0) USER MOD Single : B 30 SER OG : rot 180:sc= -0.164 USER MOD ----------------------------------------------------------------- ATOM 204 N HIS A 13 -13.814 -3.335 2.924 1.00 0.00 N ATOM 205 CA HIS A 13 -12.880 -2.889 1.901 1.00 0.00 C ATOM 206 C HIS A 13 -12.021 -1.755 2.437 1.00 0.00 C ATOM 207 O HIS A 13 -10.897 -1.555 1.988 1.00 0.00 O ATOM 208 CB HIS A 13 -13.610 -2.412 0.650 1.00 0.00 C ATOM 209 CG HIS A 13 -14.392 -3.469 -0.049 1.00 0.00 C ATOM 210 ND1 HIS A 13 -14.040 -4.802 -0.060 1.00 0.00 N ATOM 211 CD2 HIS A 13 -15.522 -3.371 -0.776 1.00 0.00 C ATOM 212 CE1 HIS A 13 -14.926 -5.481 -0.767 1.00 0.00 C ATOM 213 NE2 HIS A 13 -15.836 -4.635 -1.213 1.00 0.00 N ATOM 0 HA HIS A 13 -12.252 -3.739 1.635 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -14.284 -1.601 0.925 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.880 -1.998 -0.046 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -16.078 -2.467 -0.978 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -14.909 -6.545 -0.949 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -16.642 -4.880 -1.789 1.00 0.00 H new ATOM 222 N ALA A 14 -12.562 -1.011 3.401 1.00 0.00 N ATOM 223 CA ALA A 14 -11.839 0.104 3.996 1.00 0.00 C ATOM 224 C ALA A 14 -10.652 -0.404 4.800 1.00 0.00 C ATOM 225 O ALA A 14 -9.528 0.066 4.629 1.00 0.00 O ATOM 226 CB ALA A 14 -12.765 0.930 4.874 1.00 0.00 C ATOM 0 H ALA A 14 -13.496 -1.162 3.783 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.466 0.743 3.195 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -12.208 1.759 5.311 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.585 1.321 4.271 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -13.167 0.303 5.670 1.00 0.00 H new ATOM 232 N LYS A 15 -10.905 -1.380 5.664 1.00 0.00 N ATOM 233 CA LYS A 15 -9.846 -1.961 6.475 1.00 0.00 C ATOM 234 C LYS A 15 -8.847 -2.698 5.587 1.00 0.00 C ATOM 235 O LYS A 15 -7.695 -2.905 5.970 1.00 0.00 O ATOM 236 CB LYS A 15 -10.431 -2.919 7.514 1.00 0.00 C ATOM 237 CG LYS A 15 -10.486 -2.335 8.916 1.00 0.00 C ATOM 238 CD LYS A 15 -9.179 -2.552 9.662 1.00 0.00 C ATOM 239 CE LYS A 15 -9.421 -2.890 11.124 1.00 0.00 C ATOM 240 NZ LYS A 15 -10.025 -4.241 11.288 1.00 0.00 N ATOM 0 H LYS A 15 -11.829 -1.783 5.819 1.00 0.00 H new ATOM 0 HA LYS A 15 -9.329 -1.156 6.997 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -11.438 -3.203 7.208 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.834 -3.831 7.532 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.700 -1.268 8.859 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -11.304 -2.795 9.471 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.619 -3.358 9.189 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.565 -1.654 9.592 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.478 -2.845 11.668 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.079 -2.142 11.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.867 -4.576 12.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.047 -4.190 11.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.583 -4.902 10.618 1.00 0.00 H new ATOM 254 N GLU A 16 -9.298 -3.091 4.396 1.00 0.00 N ATOM 255 CA GLU A 16 -8.449 -3.802 3.451 1.00 0.00 C ATOM 256 C GLU A 16 -7.469 -2.852 2.767 1.00 0.00 C ATOM 257 O GLU A 16 -6.314 -3.207 2.538 1.00 0.00 O ATOM 258 CB GLU A 16 -9.304 -4.511 2.401 1.00 0.00 C ATOM 259 CG GLU A 16 -10.260 -5.538 2.986 1.00 0.00 C ATOM 260 CD GLU A 16 -9.871 -6.962 2.637 1.00 0.00 C ATOM 261 OE1 GLU A 16 -8.660 -7.269 2.663 1.00 0.00 O ATOM 262 OE2 GLU A 16 -10.776 -7.769 2.340 1.00 0.00 O ATOM 0 H GLU A 16 -10.249 -2.927 4.066 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.875 -4.543 4.008 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -9.877 -3.767 1.849 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.648 -5.005 1.684 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -10.287 -5.428 4.070 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -11.268 -5.341 2.621 1.00 0.00 H new ATOM 269 N ILE A 17 -7.931 -1.646 2.439 1.00 0.00 N ATOM 270 CA ILE A 17 -7.075 -0.666 1.779 1.00 0.00 C ATOM 271 C ILE A 17 -6.045 -0.096 2.754 1.00 0.00 C ATOM 272 O ILE A 17 -4.898 0.157 2.385 1.00 0.00 O ATOM 273 CB ILE A 17 -7.913 0.474 1.134 1.00 0.00 C ATOM 274 CG1 ILE A 17 -8.257 1.578 2.145 1.00 0.00 C ATOM 275 CG2 ILE A 17 -9.190 -0.090 0.534 1.00 0.00 C ATOM 276 CD1 ILE A 17 -7.215 2.673 2.222 1.00 0.00 C ATOM 0 H ILE A 17 -8.883 -1.328 2.618 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.541 -1.180 0.980 1.00 0.00 H new ATOM 0 HB ILE A 17 -7.304 0.921 0.348 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -9.217 2.019 1.876 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -8.377 1.131 3.132 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -9.769 0.717 0.085 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -8.939 -0.825 -0.231 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -9.780 -0.568 1.317 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -7.524 3.418 2.955 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.258 2.244 2.521 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.112 3.146 1.246 1.00 0.00 H new ATOM 288 N GLU A 18 -6.462 0.093 4.002 1.00 0.00 N ATOM 289 CA GLU A 18 -5.574 0.621 5.029 1.00 0.00 C ATOM 290 C GLU A 18 -4.597 -0.454 5.490 1.00 0.00 C ATOM 291 O GLU A 18 -3.493 -0.153 5.944 1.00 0.00 O ATOM 292 CB GLU A 18 -6.384 1.138 6.220 1.00 0.00 C ATOM 293 CG GLU A 18 -5.665 2.209 7.024 1.00 0.00 C ATOM 294 CD GLU A 18 -6.347 2.500 8.346 1.00 0.00 C ATOM 295 OE1 GLU A 18 -7.557 2.215 8.466 1.00 0.00 O ATOM 296 OE2 GLU A 18 -5.670 3.014 9.263 1.00 0.00 O ATOM 0 H GLU A 18 -7.408 -0.112 4.325 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.009 1.450 4.602 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.330 1.541 5.858 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.624 0.302 6.877 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.639 1.891 7.211 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -5.613 3.126 6.437 1.00 0.00 H new ATOM 303 N ARG A 19 -5.011 -1.711 5.363 1.00 0.00 N ATOM 304 CA ARG A 19 -4.176 -2.837 5.760 1.00 0.00 C ATOM 305 C ARG A 19 -3.029 -3.031 4.775 1.00 0.00 C ATOM 306 O ARG A 19 -1.876 -3.214 5.174 1.00 0.00 O ATOM 307 CB ARG A 19 -5.012 -4.115 5.848 1.00 0.00 C ATOM 308 CG ARG A 19 -4.204 -5.346 6.222 1.00 0.00 C ATOM 309 CD ARG A 19 -4.857 -6.619 5.708 1.00 0.00 C ATOM 310 NE ARG A 19 -4.675 -7.738 6.627 1.00 0.00 N ATOM 311 CZ ARG A 19 -3.561 -8.460 6.697 1.00 0.00 C ATOM 312 NH1 ARG A 19 -2.537 -8.180 5.903 1.00 0.00 N ATOM 313 NH2 ARG A 19 -3.470 -9.461 7.561 1.00 0.00 N ATOM 0 H ARG A 19 -5.922 -1.975 4.987 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.757 -2.620 6.743 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.803 -3.972 6.585 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.498 -4.288 4.888 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.198 -5.261 5.811 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.102 -5.400 7.306 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.922 -6.444 5.557 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.435 -6.876 4.736 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.445 -7.980 7.250 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.603 -7.410 5.237 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.683 -8.735 5.958 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.256 -9.679 8.174 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.614 -10.014 7.613 1.00 0.00 H new ATOM 327 N LEU A 20 -3.345 -2.984 3.483 1.00 0.00 N ATOM 328 CA LEU A 20 -2.330 -3.150 2.453 1.00 0.00 C ATOM 329 C LEU A 20 -1.349 -1.985 2.487 1.00 0.00 C ATOM 330 O LEU A 20 -0.148 -2.164 2.287 1.00 0.00 O ATOM 331 CB LEU A 20 -2.979 -3.255 1.073 1.00 0.00 C ATOM 332 CG LEU A 20 -4.158 -4.225 0.984 1.00 0.00 C ATOM 333 CD1 LEU A 20 -5.264 -3.644 0.116 1.00 0.00 C ATOM 334 CD2 LEU A 20 -3.701 -5.569 0.438 1.00 0.00 C ATOM 0 H LEU A 20 -4.290 -2.833 3.129 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.785 -4.073 2.650 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.320 -2.264 0.772 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.220 -3.563 0.354 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.555 -4.378 1.988 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.094 -4.348 0.065 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.611 -2.705 0.548 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.881 -3.461 -0.888 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.552 -6.247 0.381 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.279 -5.433 -0.558 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.944 -5.992 1.099 1.00 0.00 H new ATOM 346 N GLN A 21 -1.872 -0.792 2.753 1.00 0.00 N ATOM 347 CA GLN A 21 -1.044 0.405 2.825 1.00 0.00 C ATOM 348 C GLN A 21 -0.035 0.286 3.960 1.00 0.00 C ATOM 349 O GLN A 21 1.114 0.706 3.830 1.00 0.00 O ATOM 350 CB GLN A 21 -1.918 1.645 3.028 1.00 0.00 C ATOM 351 CG GLN A 21 -1.151 2.953 2.915 1.00 0.00 C ATOM 352 CD GLN A 21 -1.903 4.122 3.521 1.00 0.00 C ATOM 353 OE1 GLN A 21 -1.310 4.995 4.156 1.00 0.00 O ATOM 354 NE2 GLN A 21 -3.217 4.145 3.330 1.00 0.00 N ATOM 0 H GLN A 21 -2.865 -0.629 2.922 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.503 0.506 1.884 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.721 1.639 2.290 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.387 1.592 4.010 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -0.187 2.849 3.412 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -0.947 3.161 1.865 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -3.668 3.401 2.797 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -3.775 4.907 3.716 1.00 0.00 H new ATOM 363 N LYS A 22 -0.471 -0.296 5.073 1.00 0.00 N ATOM 364 CA LYS A 22 0.397 -0.480 6.228 1.00 0.00 C ATOM 365 C LYS A 22 1.601 -1.336 5.855 1.00 0.00 C ATOM 366 O LYS A 22 2.744 -0.981 6.147 1.00 0.00 O ATOM 367 CB LYS A 22 -0.375 -1.132 7.376 1.00 0.00 C ATOM 368 CG LYS A 22 0.494 -1.486 8.572 1.00 0.00 C ATOM 369 CD LYS A 22 -0.188 -2.501 9.476 1.00 0.00 C ATOM 370 CE LYS A 22 0.156 -3.926 9.072 1.00 0.00 C ATOM 371 NZ LYS A 22 0.761 -4.692 10.195 1.00 0.00 N ATOM 0 H LYS A 22 -1.420 -0.648 5.198 1.00 0.00 H new ATOM 0 HA LYS A 22 0.750 0.498 6.554 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.166 -0.456 7.700 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.859 -2.037 7.009 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.446 -1.888 8.225 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.718 -0.583 9.141 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.115 -2.331 10.509 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.268 -2.360 9.433 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.746 -4.434 8.731 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.849 -3.907 8.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 0.981 -5.658 9.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.636 -4.222 10.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.090 -4.732 10.989 1.00 0.00 H new ATOM 385 N GLU A 23 1.337 -2.463 5.203 1.00 0.00 N ATOM 386 CA GLU A 23 2.400 -3.368 4.784 1.00 0.00 C ATOM 387 C GLU A 23 3.438 -2.628 3.946 1.00 0.00 C ATOM 388 O GLU A 23 4.645 -2.784 4.146 1.00 0.00 O ATOM 389 CB GLU A 23 1.821 -4.538 3.985 1.00 0.00 C ATOM 390 CG GLU A 23 2.446 -5.878 4.330 1.00 0.00 C ATOM 391 CD GLU A 23 2.817 -6.684 3.101 1.00 0.00 C ATOM 392 OE1 GLU A 23 3.568 -6.158 2.251 1.00 0.00 O ATOM 393 OE2 GLU A 23 2.356 -7.839 2.985 1.00 0.00 O ATOM 0 H GLU A 23 0.397 -2.771 4.954 1.00 0.00 H new ATOM 0 HA GLU A 23 2.887 -3.757 5.678 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.747 -4.591 4.162 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.960 -4.345 2.921 1.00 0.00 H new ATOM 0 HG2 GLU A 23 3.338 -5.713 4.934 1.00 0.00 H new ATOM 0 HG3 GLU A 23 1.749 -6.453 4.940 1.00 0.00 H new ATOM 400 N ILE A 24 2.962 -1.811 3.009 1.00 0.00 N ATOM 401 CA ILE A 24 3.863 -1.046 2.154 1.00 0.00 C ATOM 402 C ILE A 24 4.707 -0.101 3.009 1.00 0.00 C ATOM 403 O ILE A 24 5.862 0.180 2.691 1.00 0.00 O ATOM 404 CB ILE A 24 3.107 -0.264 1.026 1.00 0.00 C ATOM 405 CG1 ILE A 24 2.793 1.187 1.420 1.00 0.00 C ATOM 406 CG2 ILE A 24 1.825 -0.981 0.634 1.00 0.00 C ATOM 407 CD1 ILE A 24 3.827 2.173 0.923 1.00 0.00 C ATOM 0 H ILE A 24 1.970 -1.663 2.825 1.00 0.00 H new ATOM 0 HA ILE A 24 4.517 -1.754 1.646 1.00 0.00 H new ATOM 0 HB ILE A 24 3.781 -0.233 0.170 1.00 0.00 H new ATOM 0 HG12 ILE A 24 1.816 1.462 1.022 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.726 1.256 2.506 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.319 -0.418 -0.150 1.00 0.00 H new ATOM 0 HG22 ILE A 24 2.064 -1.979 0.268 1.00 0.00 H new ATOM 0 HG23 ILE A 24 1.172 -1.060 1.503 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.548 3.180 1.234 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.801 1.921 1.342 1.00 0.00 H new ATOM 0 HD13 ILE A 24 3.877 2.130 -0.165 1.00 0.00 H new ATOM 419 N GLU A 25 4.114 0.375 4.102 1.00 0.00 N ATOM 420 CA GLU A 25 4.801 1.276 5.016 1.00 0.00 C ATOM 421 C GLU A 25 6.053 0.609 5.567 1.00 0.00 C ATOM 422 O GLU A 25 7.121 1.216 5.621 1.00 0.00 O ATOM 423 CB GLU A 25 3.874 1.683 6.163 1.00 0.00 C ATOM 424 CG GLU A 25 4.211 3.037 6.766 1.00 0.00 C ATOM 425 CD GLU A 25 4.164 3.028 8.281 1.00 0.00 C ATOM 426 OE1 GLU A 25 4.799 2.141 8.890 1.00 0.00 O ATOM 427 OE2 GLU A 25 3.491 3.908 8.859 1.00 0.00 O ATOM 0 H GLU A 25 3.157 0.149 4.374 1.00 0.00 H new ATOM 0 HA GLU A 25 5.090 2.173 4.468 1.00 0.00 H new ATOM 0 HB2 GLU A 25 2.847 1.702 5.800 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.922 0.925 6.944 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.206 3.339 6.439 1.00 0.00 H new ATOM 0 HG3 GLU A 25 3.511 3.783 6.389 1.00 0.00 H new ATOM 434 N ARG A 26 5.919 -0.650 5.964 1.00 0.00 N ATOM 435 CA ARG A 26 7.048 -1.398 6.493 1.00 0.00 C ATOM 436 C ARG A 26 8.143 -1.503 5.439 1.00 0.00 C ATOM 437 O ARG A 26 9.336 -1.419 5.747 1.00 0.00 O ATOM 438 CB ARG A 26 6.606 -2.795 6.934 1.00 0.00 C ATOM 439 CG ARG A 26 7.748 -3.665 7.434 1.00 0.00 C ATOM 440 CD ARG A 26 7.290 -5.092 7.691 1.00 0.00 C ATOM 441 NE ARG A 26 7.698 -5.998 6.621 1.00 0.00 N ATOM 442 CZ ARG A 26 8.926 -6.494 6.505 1.00 0.00 C ATOM 443 NH1 ARG A 26 9.860 -6.172 7.390 1.00 0.00 N ATOM 444 NH2 ARG A 26 9.220 -7.313 5.504 1.00 0.00 N ATOM 0 H ARG A 26 5.043 -1.171 5.929 1.00 0.00 H new ATOM 0 HA ARG A 26 7.440 -0.869 7.362 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.861 -2.699 7.724 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.120 -3.295 6.096 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.554 -3.667 6.700 1.00 0.00 H new ATOM 0 HG3 ARG A 26 8.155 -3.241 8.352 1.00 0.00 H new ATOM 0 HD2 ARG A 26 7.702 -5.440 8.638 1.00 0.00 H new ATOM 0 HD3 ARG A 26 6.205 -5.112 7.789 1.00 0.00 H new ATOM 0 HE ARG A 26 7.003 -6.265 5.924 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.637 -5.543 8.161 1.00 0.00 H new ATOM 0 HH12 ARG A 26 10.802 -6.554 7.299 1.00 0.00 H new ATOM 0 HH21 ARG A 26 8.504 -7.563 4.822 1.00 0.00 H new ATOM 0 HH22 ARG A 26 10.162 -7.693 5.416 1.00 0.00 H new ATOM 458 N HIS A 27 7.728 -1.675 4.186 1.00 0.00 N ATOM 459 CA HIS A 27 8.670 -1.782 3.085 1.00 0.00 C ATOM 460 C HIS A 27 9.328 -0.434 2.809 1.00 0.00 C ATOM 461 O HIS A 27 10.424 -0.373 2.249 1.00 0.00 O ATOM 462 CB HIS A 27 7.960 -2.292 1.830 1.00 0.00 C ATOM 463 CG HIS A 27 8.470 -3.616 1.353 1.00 0.00 C ATOM 464 ND1 HIS A 27 7.925 -4.853 1.426 1.00 0.00 N flip ATOM 465 CD2 HIS A 27 9.684 -3.771 0.715 1.00 0.00 C flip ATOM 466 CE1 HIS A 27 8.810 -5.722 0.837 1.00 0.00 C flip ATOM 467 NE2 HIS A 27 9.862 -5.045 0.416 1.00 0.00 N flip ATOM 0 H HIS A 27 6.748 -1.743 3.913 1.00 0.00 H new ATOM 0 HA HIS A 27 9.447 -2.494 3.363 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.892 -2.375 2.034 1.00 0.00 H new ATOM 0 HB3 HIS A 27 8.076 -1.558 1.033 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.380 -2.975 0.495 1.00 0.00 H new ATOM 0 HE1 HIS A 27 8.668 -6.788 0.735 1.00 0.00 H new ATOM 0 HE2 HIS A 27 10.674 -5.439 -0.059 1.00 0.00 H new ATOM 476 N LYS A 28 8.659 0.647 3.207 1.00 0.00 N ATOM 477 CA LYS A 28 9.194 1.986 2.999 1.00 0.00 C ATOM 478 C LYS A 28 10.266 2.302 4.039 1.00 0.00 C ATOM 479 O LYS A 28 11.179 3.088 3.788 1.00 0.00 O ATOM 480 CB LYS A 28 8.069 3.036 3.024 1.00 0.00 C ATOM 481 CG LYS A 28 7.678 3.532 4.413 1.00 0.00 C ATOM 482 CD LYS A 28 7.927 5.024 4.561 1.00 0.00 C ATOM 483 CE LYS A 28 7.540 5.519 5.946 1.00 0.00 C ATOM 484 NZ LYS A 28 6.612 6.682 5.880 1.00 0.00 N ATOM 0 H LYS A 28 7.752 0.620 3.672 1.00 0.00 H new ATOM 0 HA LYS A 28 9.658 2.021 2.014 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.378 3.891 2.423 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.187 2.612 2.545 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.625 3.318 4.594 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.248 2.990 5.168 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.980 5.238 4.378 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.356 5.566 3.807 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.068 4.709 6.502 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.438 5.802 6.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.372 6.990 6.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.071 7.464 5.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.744 6.405 5.379 1.00 0.00 H new ATOM 498 N GLN A 29 10.147 1.674 5.204 1.00 0.00 N ATOM 499 CA GLN A 29 11.107 1.875 6.280 1.00 0.00 C ATOM 500 C GLN A 29 12.425 1.188 5.946 1.00 0.00 C ATOM 501 O GLN A 29 13.500 1.755 6.140 1.00 0.00 O ATOM 502 CB GLN A 29 10.553 1.334 7.599 1.00 0.00 C ATOM 503 CG GLN A 29 11.451 1.608 8.794 1.00 0.00 C ATOM 504 CD GLN A 29 10.915 1.006 10.078 1.00 0.00 C ATOM 505 OE1 GLN A 29 10.652 1.715 11.048 1.00 0.00 O ATOM 506 NE2 GLN A 29 10.749 -0.312 10.088 1.00 0.00 N ATOM 0 H GLN A 29 9.395 1.022 5.426 1.00 0.00 H new ATOM 0 HA GLN A 29 11.284 2.945 6.389 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.574 1.777 7.781 1.00 0.00 H new ATOM 0 HB3 GLN A 29 10.403 0.258 7.507 1.00 0.00 H new ATOM 0 HG2 GLN A 29 12.445 1.206 8.596 1.00 0.00 H new ATOM 0 HG3 GLN A 29 11.562 2.685 8.921 1.00 0.00 H new ATOM 0 HE21 GLN A 29 10.980 -0.861 9.260 1.00 0.00 H new ATOM 0 HE22 GLN A 29 10.390 -0.775 10.923 1.00 0.00 H new ATOM 515 N SER A 30 12.331 -0.036 5.434 1.00 0.00 N ATOM 516 CA SER A 30 13.518 -0.799 5.065 1.00 0.00 C ATOM 517 C SER A 30 14.242 -0.140 3.893 1.00 0.00 C ATOM 518 O SER A 30 15.460 0.040 3.924 1.00 0.00 O ATOM 519 CB SER A 30 13.136 -2.235 4.703 1.00 0.00 C ATOM 520 OG SER A 30 12.379 -2.275 3.505 1.00 0.00 O ATOM 0 H SER A 30 11.448 -0.519 5.266 1.00 0.00 H new ATOM 0 HA SER A 30 14.191 -0.817 5.922 1.00 0.00 H new ATOM 0 HB2 SER A 30 14.038 -2.836 4.587 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.560 -2.677 5.516 1.00 0.00 H new ATOM 0 HG SER A 30 12.149 -3.204 3.294 1.00 0.00 H new ATOM 526 N ILE A 31 13.483 0.217 2.862 1.00 0.00 N ATOM 527 CA ILE A 31 14.048 0.859 1.678 1.00 0.00 C ATOM 528 C ILE A 31 14.514 2.276 1.992 1.00 0.00 C ATOM 529 O ILE A 31 15.392 2.816 1.319 1.00 0.00 O ATOM 530 CB ILE A 31 13.023 0.905 0.530 1.00 0.00 C ATOM 531 CG1 ILE A 31 13.613 1.569 -0.712 1.00 0.00 C ATOM 532 CG2 ILE A 31 11.775 1.652 0.966 1.00 0.00 C ATOM 533 CD1 ILE A 31 14.611 0.707 -1.443 1.00 0.00 C ATOM 0 H ILE A 31 12.474 0.073 2.821 1.00 0.00 H new ATOM 0 HA ILE A 31 14.905 0.262 1.367 1.00 0.00 H new ATOM 0 HB ILE A 31 12.759 -0.122 0.279 1.00 0.00 H new ATOM 0 HG12 ILE A 31 12.803 1.830 -1.393 1.00 0.00 H new ATOM 0 HG13 ILE A 31 14.096 2.501 -0.420 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.060 1.676 0.144 1.00 0.00 H new ATOM 0 HG22 ILE A 31 11.328 1.145 1.821 1.00 0.00 H new ATOM 0 HG23 ILE A 31 12.040 2.671 1.246 1.00 0.00 H new ATOM 0 HD11 ILE A 31 14.987 1.244 -2.314 1.00 0.00 H new ATOM 0 HD12 ILE A 31 15.441 0.467 -0.778 1.00 0.00 H new ATOM 0 HD13 ILE A 31 14.128 -0.215 -1.767 1.00 0.00 H new ATOM 545 N LYS A 32 13.922 2.873 3.021 1.00 0.00 N ATOM 546 CA LYS A 32 14.279 4.226 3.429 1.00 0.00 C ATOM 547 C LYS A 32 15.570 4.223 4.239 1.00 0.00 C ATOM 548 O LYS A 32 16.292 5.219 4.280 1.00 0.00 O ATOM 549 CB LYS A 32 13.148 4.852 4.248 1.00 0.00 C ATOM 550 CG LYS A 32 13.501 6.210 4.833 1.00 0.00 C ATOM 551 CD LYS A 32 12.362 7.202 4.664 1.00 0.00 C ATOM 552 CE LYS A 32 12.102 7.505 3.198 1.00 0.00 C ATOM 553 NZ LYS A 32 11.105 8.598 3.025 1.00 0.00 N ATOM 0 H LYS A 32 13.192 2.441 3.588 1.00 0.00 H new ATOM 0 HA LYS A 32 14.436 4.822 2.530 1.00 0.00 H new ATOM 0 HB2 LYS A 32 12.267 4.956 3.615 1.00 0.00 H new ATOM 0 HB3 LYS A 32 12.880 4.175 5.059 1.00 0.00 H new ATOM 0 HG2 LYS A 32 13.736 6.101 5.892 1.00 0.00 H new ATOM 0 HG3 LYS A 32 14.396 6.596 4.346 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.457 6.800 5.120 1.00 0.00 H new ATOM 0 HD3 LYS A 32 12.601 8.126 5.191 1.00 0.00 H new ATOM 0 HE2 LYS A 32 13.037 7.787 2.714 1.00 0.00 H new ATOM 0 HE3 LYS A 32 11.744 6.605 2.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 10.956 8.774 2.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 10.205 8.319 3.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 11.458 9.465 3.479 1.00 0.00 H new ATOM 567 N LYS A 33 15.857 3.094 4.879 1.00 0.00 N ATOM 568 CA LYS A 33 17.065 2.959 5.683 1.00 0.00 C ATOM 569 C LYS A 33 18.282 2.754 4.789 1.00 0.00 C ATOM 570 O LYS A 33 19.336 3.350 5.010 1.00 0.00 O ATOM 571 CB LYS A 33 16.929 1.787 6.657 1.00 0.00 C ATOM 572 CG LYS A 33 16.112 2.117 7.895 1.00 0.00 C ATOM 573 CD LYS A 33 16.628 1.375 9.117 1.00 0.00 C ATOM 574 CE LYS A 33 15.582 0.424 9.675 1.00 0.00 C ATOM 575 NZ LYS A 33 15.557 0.437 11.164 1.00 0.00 N ATOM 0 H LYS A 33 15.270 2.260 4.856 1.00 0.00 H new ATOM 0 HA LYS A 33 17.201 3.878 6.254 1.00 0.00 H new ATOM 0 HB2 LYS A 33 16.466 0.947 6.139 1.00 0.00 H new ATOM 0 HB3 LYS A 33 17.923 1.463 6.964 1.00 0.00 H new ATOM 0 HG2 LYS A 33 16.146 3.191 8.079 1.00 0.00 H new ATOM 0 HG3 LYS A 33 15.068 1.856 7.723 1.00 0.00 H new ATOM 0 HD2 LYS A 33 17.525 0.816 8.852 1.00 0.00 H new ATOM 0 HD3 LYS A 33 16.915 2.093 9.885 1.00 0.00 H new ATOM 0 HE2 LYS A 33 14.599 0.701 9.293 1.00 0.00 H new ATOM 0 HE3 LYS A 33 15.787 -0.587 9.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 14.831 -0.225 11.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 16.487 0.148 11.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 15.336 1.396 11.499 1.00 0.00 H new ATOM 885 N SER B 11 16.831 -1.037 -5.081 1.00 0.00 N ATOM 886 CA SER B 11 16.022 -1.132 -6.285 1.00 0.00 C ATOM 887 C SER B 11 14.984 -2.232 -6.122 1.00 0.00 C ATOM 888 O SER B 11 13.895 -2.168 -6.694 1.00 0.00 O ATOM 889 CB SER B 11 16.902 -1.411 -7.504 1.00 0.00 C ATOM 890 OG SER B 11 17.819 -2.460 -7.243 1.00 0.00 O ATOM 0 HA SER B 11 15.513 -0.181 -6.441 1.00 0.00 H new ATOM 0 HB2 SER B 11 16.275 -1.675 -8.356 1.00 0.00 H new ATOM 0 HB3 SER B 11 17.447 -0.507 -7.777 1.00 0.00 H new ATOM 0 HG SER B 11 17.902 -2.589 -6.275 1.00 0.00 H new ATOM 896 N HIS B 12 15.327 -3.237 -5.321 1.00 0.00 N ATOM 897 CA HIS B 12 14.426 -4.346 -5.065 1.00 0.00 C ATOM 898 C HIS B 12 13.374 -3.932 -4.033 1.00 0.00 C ATOM 899 O HIS B 12 12.178 -4.136 -4.244 1.00 0.00 O ATOM 900 CB HIS B 12 15.240 -5.584 -4.626 1.00 0.00 C ATOM 901 CG HIS B 12 14.645 -6.393 -3.508 1.00 0.00 C ATOM 902 ND1 HIS B 12 14.784 -6.274 -2.170 1.00 0.00 N flip ATOM 903 CD2 HIS B 12 13.802 -7.465 -3.714 1.00 0.00 C flip ATOM 904 CE1 HIS B 12 14.030 -7.266 -1.594 1.00 0.00 C flip ATOM 905 NE2 HIS B 12 13.447 -7.971 -2.545 1.00 0.00 N flip ATOM 0 H HIS B 12 16.224 -3.302 -4.840 1.00 0.00 H new ATOM 0 HA HIS B 12 13.891 -4.617 -5.975 1.00 0.00 H new ATOM 0 HB2 HIS B 12 15.371 -6.235 -5.491 1.00 0.00 H new ATOM 0 HB3 HIS B 12 16.233 -5.254 -4.322 1.00 0.00 H new ATOM 0 HD2 HIS B 12 13.482 -7.833 -4.678 1.00 0.00 H new ATOM 0 HE1 HIS B 12 13.930 -7.441 -0.533 1.00 0.00 H new ATOM 0 HE2 HIS B 12 12.828 -8.769 -2.403 1.00 0.00 H new ATOM 914 N HIS B 13 13.814 -3.333 -2.926 1.00 0.00 N ATOM 915 CA HIS B 13 12.880 -2.887 -1.902 1.00 0.00 C ATOM 916 C HIS B 13 12.021 -1.753 -2.439 1.00 0.00 C ATOM 917 O HIS B 13 10.897 -1.553 -1.989 1.00 0.00 O ATOM 918 CB HIS B 13 13.610 -2.411 -0.651 1.00 0.00 C ATOM 919 CG HIS B 13 14.392 -3.469 0.047 1.00 0.00 C ATOM 920 ND1 HIS B 13 14.040 -4.802 0.056 1.00 0.00 N ATOM 921 CD2 HIS B 13 15.521 -3.372 0.774 1.00 0.00 C ATOM 922 CE1 HIS B 13 14.926 -5.482 0.764 1.00 0.00 C ATOM 923 NE2 HIS B 13 15.836 -4.636 1.210 1.00 0.00 N ATOM 0 H HIS B 13 14.796 -3.149 -2.721 1.00 0.00 H new ATOM 0 HA HIS B 13 12.252 -3.737 -1.635 1.00 0.00 H new ATOM 0 HB2 HIS B 13 14.284 -1.600 -0.926 1.00 0.00 H new ATOM 0 HB3 HIS B 13 12.880 -1.997 0.045 1.00 0.00 H new ATOM 0 HD2 HIS B 13 16.076 -2.468 0.977 1.00 0.00 H new ATOM 0 HE1 HIS B 13 14.908 -6.546 0.946 1.00 0.00 H new ATOM 0 HE2 HIS B 13 16.642 -4.881 1.785 1.00 0.00 H new ATOM 932 N ALA B 14 12.562 -1.009 -3.401 1.00 0.00 N ATOM 933 CA ALA B 14 11.839 0.106 -3.996 1.00 0.00 C ATOM 934 C ALA B 14 10.652 -0.400 -4.800 1.00 0.00 C ATOM 935 O ALA B 14 9.528 0.070 -4.629 1.00 0.00 O ATOM 936 CB ALA B 14 12.765 0.934 -4.875 1.00 0.00 C ATOM 0 H ALA B 14 13.496 -1.159 -3.782 1.00 0.00 H new ATOM 0 HA ALA B 14 11.466 0.743 -3.194 1.00 0.00 H new ATOM 0 HB1 ALA B 14 12.208 1.763 -5.311 1.00 0.00 H new ATOM 0 HB2 ALA B 14 13.585 1.325 -4.273 1.00 0.00 H new ATOM 0 HB3 ALA B 14 13.167 0.308 -5.672 1.00 0.00 H new ATOM 942 N LYS B 15 10.905 -1.376 -5.665 1.00 0.00 N ATOM 943 CA LYS B 15 9.846 -1.957 -6.475 1.00 0.00 C ATOM 944 C LYS B 15 8.847 -2.695 -5.588 1.00 0.00 C ATOM 945 O LYS B 15 7.695 -2.902 -5.971 1.00 0.00 O ATOM 946 CB LYS B 15 10.431 -2.914 -7.516 1.00 0.00 C ATOM 947 CG LYS B 15 10.486 -2.330 -8.918 1.00 0.00 C ATOM 948 CD LYS B 15 9.179 -2.546 -9.663 1.00 0.00 C ATOM 949 CE LYS B 15 9.421 -2.883 -11.125 1.00 0.00 C ATOM 950 NZ LYS B 15 10.026 -4.234 -11.291 1.00 0.00 N ATOM 0 H LYS B 15 11.829 -1.778 -5.821 1.00 0.00 H new ATOM 0 HA LYS B 15 9.328 -1.151 -6.995 1.00 0.00 H new ATOM 0 HB2 LYS B 15 11.438 -3.198 -7.210 1.00 0.00 H new ATOM 0 HB3 LYS B 15 9.834 -3.826 -7.535 1.00 0.00 H new ATOM 0 HG2 LYS B 15 10.701 -1.263 -8.861 1.00 0.00 H new ATOM 0 HG3 LYS B 15 11.303 -2.791 -9.473 1.00 0.00 H new ATOM 0 HD2 LYS B 15 8.619 -3.353 -9.190 1.00 0.00 H new ATOM 0 HD3 LYS B 15 8.566 -1.648 -9.592 1.00 0.00 H new ATOM 0 HE2 LYS B 15 8.477 -2.839 -11.669 1.00 0.00 H new ATOM 0 HE3 LYS B 15 10.079 -2.134 -11.566 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 9.854 -4.575 -12.258 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 11.050 -4.179 -11.121 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 9.597 -4.893 -10.610 1.00 0.00 H new ATOM 964 N GLU B 16 9.298 -3.088 -4.398 1.00 0.00 N ATOM 965 CA GLU B 16 8.449 -3.800 -3.453 1.00 0.00 C ATOM 966 C GLU B 16 7.469 -2.851 -2.770 1.00 0.00 C ATOM 967 O GLU B 16 6.314 -3.206 -2.540 1.00 0.00 O ATOM 968 CB GLU B 16 9.304 -4.510 -2.404 1.00 0.00 C ATOM 969 CG GLU B 16 10.260 -5.537 -2.990 1.00 0.00 C ATOM 970 CD GLU B 16 9.871 -6.961 -2.642 1.00 0.00 C ATOM 971 OE1 GLU B 16 8.660 -7.268 -2.668 1.00 0.00 O ATOM 972 OE2 GLU B 16 10.776 -7.768 -2.346 1.00 0.00 O ATOM 0 H GLU B 16 10.249 -2.924 -4.068 1.00 0.00 H new ATOM 0 HA GLU B 16 7.875 -4.541 -4.009 1.00 0.00 H new ATOM 0 HB2 GLU B 16 9.878 -3.766 -1.851 1.00 0.00 H new ATOM 0 HB3 GLU B 16 8.648 -5.004 -1.687 1.00 0.00 H new ATOM 0 HG2 GLU B 16 10.287 -5.426 -4.074 1.00 0.00 H new ATOM 0 HG3 GLU B 16 11.268 -5.340 -2.625 1.00 0.00 H new ATOM 979 N ILE B 17 7.931 -1.644 -2.439 1.00 0.00 N ATOM 980 CA ILE B 17 7.075 -0.664 -1.779 1.00 0.00 C ATOM 981 C ILE B 17 6.044 -0.095 -2.754 1.00 0.00 C ATOM 982 O ILE B 17 4.898 0.158 -2.384 1.00 0.00 O ATOM 983 CB ILE B 17 7.913 0.475 -1.133 1.00 0.00 C ATOM 984 CG1 ILE B 17 8.257 1.580 -2.143 1.00 0.00 C ATOM 985 CG2 ILE B 17 9.190 -0.089 -0.535 1.00 0.00 C ATOM 986 CD1 ILE B 17 7.215 2.675 -2.220 1.00 0.00 C ATOM 0 H ILE B 17 8.884 -1.326 -2.616 1.00 0.00 H new ATOM 0 HA ILE B 17 6.540 -1.177 -0.980 1.00 0.00 H new ATOM 0 HB ILE B 17 7.304 0.920 -0.346 1.00 0.00 H new ATOM 0 HG12 ILE B 17 9.217 2.021 -1.874 1.00 0.00 H new ATOM 0 HG13 ILE B 17 8.377 1.134 -3.130 1.00 0.00 H new ATOM 0 HG21 ILE B 17 9.769 0.718 -0.086 1.00 0.00 H new ATOM 0 HG22 ILE B 17 8.940 -0.825 0.229 1.00 0.00 H new ATOM 0 HG23 ILE B 17 9.779 -0.565 -1.319 1.00 0.00 H new ATOM 0 HD11 ILE B 17 7.524 3.420 -2.953 1.00 0.00 H new ATOM 0 HD12 ILE B 17 6.258 2.247 -2.519 1.00 0.00 H new ATOM 0 HD13 ILE B 17 7.111 3.148 -1.243 1.00 0.00 H new ATOM 998 N GLU B 18 6.462 0.096 -4.001 1.00 0.00 N ATOM 999 CA GLU B 18 5.574 0.624 -5.029 1.00 0.00 C ATOM 1000 C GLU B 18 4.597 -0.451 -5.491 1.00 0.00 C ATOM 1001 O GLU B 18 3.493 -0.149 -5.944 1.00 0.00 O ATOM 1002 CB GLU B 18 6.384 1.142 -6.219 1.00 0.00 C ATOM 1003 CG GLU B 18 5.666 2.214 -7.023 1.00 0.00 C ATOM 1004 CD GLU B 18 6.348 2.506 -8.345 1.00 0.00 C ATOM 1005 OE1 GLU B 18 7.557 2.220 -8.465 1.00 0.00 O ATOM 1006 OE2 GLU B 18 5.671 3.020 -9.261 1.00 0.00 O ATOM 0 H GLU B 18 7.408 -0.107 -4.323 1.00 0.00 H new ATOM 0 HA GLU B 18 5.008 1.452 -4.602 1.00 0.00 H new ATOM 0 HB2 GLU B 18 7.330 1.544 -5.857 1.00 0.00 H new ATOM 0 HB3 GLU B 18 6.624 0.306 -6.876 1.00 0.00 H new ATOM 0 HG2 GLU B 18 4.640 1.897 -7.210 1.00 0.00 H new ATOM 0 HG3 GLU B 18 5.614 3.130 -6.435 1.00 0.00 H new ATOM 1013 N ARG B 19 5.011 -1.708 -5.365 1.00 0.00 N ATOM 1014 CA ARG B 19 4.176 -2.833 -5.763 1.00 0.00 C ATOM 1015 C ARG B 19 3.029 -3.028 -4.777 1.00 0.00 C ATOM 1016 O ARG B 19 1.876 -3.210 -5.178 1.00 0.00 O ATOM 1017 CB ARG B 19 5.012 -4.111 -5.851 1.00 0.00 C ATOM 1018 CG ARG B 19 4.204 -5.342 -6.225 1.00 0.00 C ATOM 1019 CD ARG B 19 4.857 -6.615 -5.712 1.00 0.00 C ATOM 1020 NE ARG B 19 4.675 -7.733 -6.632 1.00 0.00 N ATOM 1021 CZ ARG B 19 3.561 -8.455 -6.702 1.00 0.00 C ATOM 1022 NH1 ARG B 19 2.537 -8.177 -5.907 1.00 0.00 N ATOM 1023 NH2 ARG B 19 3.470 -9.456 -7.567 1.00 0.00 N ATOM 0 H ARG B 19 5.922 -1.972 -4.989 1.00 0.00 H new ATOM 0 HA ARG B 19 3.757 -2.615 -6.745 1.00 0.00 H new ATOM 0 HB2 ARG B 19 5.803 -3.968 -6.588 1.00 0.00 H new ATOM 0 HB3 ARG B 19 5.498 -4.284 -4.891 1.00 0.00 H new ATOM 0 HG2 ARG B 19 3.198 -5.257 -5.814 1.00 0.00 H new ATOM 0 HG3 ARG B 19 4.102 -5.396 -7.309 1.00 0.00 H new ATOM 0 HD2 ARG B 19 5.922 -6.440 -5.560 1.00 0.00 H new ATOM 0 HD3 ARG B 19 4.435 -6.873 -4.741 1.00 0.00 H new ATOM 0 HE ARG B 19 5.445 -7.974 -7.256 1.00 0.00 H new ATOM 0 HH11 ARG B 19 2.603 -7.408 -5.240 1.00 0.00 H new ATOM 0 HH12 ARG B 19 1.683 -8.732 -5.962 1.00 0.00 H new ATOM 0 HH21 ARG B 19 4.256 -9.673 -8.180 1.00 0.00 H new ATOM 0 HH22 ARG B 19 2.614 -10.009 -7.619 1.00 0.00 H new ATOM 1037 N LEU B 20 3.345 -2.982 -3.485 1.00 0.00 N ATOM 1038 CA LEU B 20 2.330 -3.148 -2.455 1.00 0.00 C ATOM 1039 C LEU B 20 1.349 -1.984 -2.489 1.00 0.00 C ATOM 1040 O LEU B 20 0.148 -2.162 -2.288 1.00 0.00 O ATOM 1041 CB LEU B 20 2.980 -3.254 -1.075 1.00 0.00 C ATOM 1042 CG LEU B 20 4.158 -4.225 -0.987 1.00 0.00 C ATOM 1043 CD1 LEU B 20 5.264 -3.644 -0.118 1.00 0.00 C ATOM 1044 CD2 LEU B 20 3.701 -5.569 -0.441 1.00 0.00 C ATOM 0 H LEU B 20 4.290 -2.832 -3.131 1.00 0.00 H new ATOM 0 HA LEU B 20 1.785 -4.071 -2.652 1.00 0.00 H new ATOM 0 HB2 LEU B 20 3.322 -2.264 -0.774 1.00 0.00 H new ATOM 0 HB3 LEU B 20 2.221 -3.561 -0.355 1.00 0.00 H new ATOM 0 HG LEU B 20 4.554 -4.378 -1.991 1.00 0.00 H new ATOM 0 HD11 LEU B 20 6.094 -4.348 -0.067 1.00 0.00 H new ATOM 0 HD12 LEU B 20 5.611 -2.705 -0.550 1.00 0.00 H new ATOM 0 HD13 LEU B 20 4.880 -3.462 0.886 1.00 0.00 H new ATOM 0 HD21 LEU B 20 4.552 -6.248 -0.385 1.00 0.00 H new ATOM 0 HD22 LEU B 20 3.280 -5.433 0.555 1.00 0.00 H new ATOM 0 HD23 LEU B 20 2.943 -5.991 -1.101 1.00 0.00 H new ATOM 1056 N GLN B 21 1.872 -0.790 -2.753 1.00 0.00 N ATOM 1057 CA GLN B 21 1.044 0.407 -2.824 1.00 0.00 C ATOM 1058 C GLN B 21 0.035 0.289 -3.960 1.00 0.00 C ATOM 1059 O GLN B 21 -1.114 0.709 -3.829 1.00 0.00 O ATOM 1060 CB GLN B 21 1.917 1.647 -3.028 1.00 0.00 C ATOM 1061 CG GLN B 21 1.151 2.955 -2.914 1.00 0.00 C ATOM 1062 CD GLN B 21 1.903 4.125 -3.519 1.00 0.00 C ATOM 1063 OE1 GLN B 21 1.310 4.998 -4.153 1.00 0.00 O ATOM 1064 NE2 GLN B 21 3.216 4.148 -3.327 1.00 0.00 N ATOM 0 H GLN B 21 2.865 -0.627 -2.921 1.00 0.00 H new ATOM 0 HA GLN B 21 0.503 0.507 -1.883 1.00 0.00 H new ATOM 0 HB2 GLN B 21 2.721 1.641 -2.292 1.00 0.00 H new ATOM 0 HB3 GLN B 21 2.385 1.594 -4.011 1.00 0.00 H new ATOM 0 HG2 GLN B 21 0.186 2.852 -3.411 1.00 0.00 H new ATOM 0 HG3 GLN B 21 0.948 3.163 -1.863 1.00 0.00 H new ATOM 0 HE21 GLN B 21 3.667 3.404 -2.795 1.00 0.00 H new ATOM 0 HE22 GLN B 21 3.774 4.910 -3.711 1.00 0.00 H new ATOM 1073 N LYS B 22 0.471 -0.293 -5.073 1.00 0.00 N ATOM 1074 CA LYS B 22 -0.396 -0.475 -6.228 1.00 0.00 C ATOM 1075 C LYS B 22 -1.601 -1.332 -5.857 1.00 0.00 C ATOM 1076 O LYS B 22 -2.744 -0.977 -6.149 1.00 0.00 O ATOM 1077 CB LYS B 22 0.375 -1.128 -7.377 1.00 0.00 C ATOM 1078 CG LYS B 22 -0.493 -1.481 -8.573 1.00 0.00 C ATOM 1079 CD LYS B 22 0.188 -2.495 -9.477 1.00 0.00 C ATOM 1080 CE LYS B 22 -0.156 -3.920 -9.074 1.00 0.00 C ATOM 1081 NZ LYS B 22 -0.761 -4.685 -10.199 1.00 0.00 N ATOM 0 H LYS B 22 1.420 -0.646 -5.198 1.00 0.00 H new ATOM 0 HA LYS B 22 -0.747 0.505 -6.552 1.00 0.00 H new ATOM 0 HB2 LYS B 22 1.167 -0.453 -7.701 1.00 0.00 H new ATOM 0 HB3 LYS B 22 0.858 -2.034 -7.010 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -1.445 -1.883 -8.227 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -0.716 -0.578 -9.141 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -0.115 -2.325 -10.510 1.00 0.00 H new ATOM 0 HD3 LYS B 22 1.268 -2.354 -9.435 1.00 0.00 H new ATOM 0 HE2 LYS B 22 0.746 -4.428 -8.733 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -0.849 -3.902 -8.233 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -0.981 -5.651 -9.883 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -1.635 -4.214 -10.508 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -0.090 -4.725 -10.992 1.00 0.00 H new ATOM 1095 N GLU B 23 -1.336 -2.460 -5.205 1.00 0.00 N ATOM 1096 CA GLU B 23 -2.400 -3.365 -4.786 1.00 0.00 C ATOM 1097 C GLU B 23 -3.437 -2.625 -3.947 1.00 0.00 C ATOM 1098 O GLU B 23 -4.645 -2.781 -4.148 1.00 0.00 O ATOM 1099 CB GLU B 23 -1.820 -4.535 -3.989 1.00 0.00 C ATOM 1100 CG GLU B 23 -2.446 -5.876 -4.334 1.00 0.00 C ATOM 1101 CD GLU B 23 -2.816 -6.681 -3.105 1.00 0.00 C ATOM 1102 OE1 GLU B 23 -3.567 -6.156 -2.255 1.00 0.00 O ATOM 1103 OE2 GLU B 23 -2.355 -7.836 -2.990 1.00 0.00 O ATOM 0 H GLU B 23 -0.396 -2.768 -4.956 1.00 0.00 H new ATOM 0 HA GLU B 23 -2.889 -3.754 -5.679 1.00 0.00 H new ATOM 0 HB2 GLU B 23 -0.746 -4.588 -4.167 1.00 0.00 H new ATOM 0 HB3 GLU B 23 -1.957 -4.342 -2.925 1.00 0.00 H new ATOM 0 HG2 GLU B 23 -3.338 -5.711 -4.938 1.00 0.00 H new ATOM 0 HG3 GLU B 23 -1.750 -6.451 -4.944 1.00 0.00 H new ATOM 1110 N ILE B 24 -2.962 -1.809 -3.011 1.00 0.00 N ATOM 1111 CA ILE B 24 -3.863 -1.045 -2.155 1.00 0.00 C ATOM 1112 C ILE B 24 -4.707 -0.099 -3.009 1.00 0.00 C ATOM 1113 O ILE B 24 -5.862 0.182 -2.691 1.00 0.00 O ATOM 1114 CB ILE B 24 -3.107 -0.263 -1.026 1.00 0.00 C ATOM 1115 CG1 ILE B 24 -2.793 1.189 -1.419 1.00 0.00 C ATOM 1116 CG2 ILE B 24 -1.825 -0.980 -0.635 1.00 0.00 C ATOM 1117 CD1 ILE B 24 -3.828 2.174 -0.921 1.00 0.00 C ATOM 0 H ILE B 24 -1.970 -1.661 -2.827 1.00 0.00 H new ATOM 0 HA ILE B 24 -4.517 -1.754 -1.647 1.00 0.00 H new ATOM 0 HB ILE B 24 -3.781 -0.232 -0.170 1.00 0.00 H new ATOM 0 HG12 ILE B 24 -1.816 1.464 -1.021 1.00 0.00 H new ATOM 0 HG13 ILE B 24 -2.726 1.259 -2.505 1.00 0.00 H new ATOM 0 HG21 ILE B 24 -1.319 -0.418 0.150 1.00 0.00 H new ATOM 0 HG22 ILE B 24 -2.064 -1.979 -0.270 1.00 0.00 H new ATOM 0 HG23 ILE B 24 -1.172 -1.058 -1.504 1.00 0.00 H new ATOM 0 HD11 ILE B 24 -3.550 3.181 -1.230 1.00 0.00 H new ATOM 0 HD12 ILE B 24 -4.802 1.921 -1.340 1.00 0.00 H new ATOM 0 HD13 ILE B 24 -3.879 2.130 0.167 1.00 0.00 H new ATOM 1129 N GLU B 25 -4.114 0.377 -4.101 1.00 0.00 N ATOM 1130 CA GLU B 25 -4.801 1.279 -5.015 1.00 0.00 C ATOM 1131 C GLU B 25 -6.053 0.613 -5.567 1.00 0.00 C ATOM 1132 O GLU B 25 -7.120 1.219 -5.619 1.00 0.00 O ATOM 1133 CB GLU B 25 -3.874 1.687 -6.161 1.00 0.00 C ATOM 1134 CG GLU B 25 -4.211 3.041 -6.763 1.00 0.00 C ATOM 1135 CD GLU B 25 -4.164 3.033 -8.278 1.00 0.00 C ATOM 1136 OE1 GLU B 25 -4.799 2.147 -8.888 1.00 0.00 O ATOM 1137 OE2 GLU B 25 -3.491 3.913 -8.856 1.00 0.00 O ATOM 0 H GLU B 25 -3.157 0.151 -4.373 1.00 0.00 H new ATOM 0 HA GLU B 25 -5.090 2.175 -4.466 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -2.847 1.706 -5.797 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -3.921 0.929 -6.943 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -5.206 3.343 -6.436 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -3.511 3.787 -6.385 1.00 0.00 H new ATOM 1144 N ARG B 26 -5.919 -0.646 -5.965 1.00 0.00 N ATOM 1145 CA ARG B 26 -7.048 -1.393 -6.495 1.00 0.00 C ATOM 1146 C ARG B 26 -8.143 -1.499 -5.440 1.00 0.00 C ATOM 1147 O ARG B 26 -9.336 -1.415 -5.749 1.00 0.00 O ATOM 1148 CB ARG B 26 -6.606 -2.790 -6.936 1.00 0.00 C ATOM 1149 CG ARG B 26 -7.748 -3.660 -7.437 1.00 0.00 C ATOM 1150 CD ARG B 26 -7.290 -5.086 -7.693 1.00 0.00 C ATOM 1151 NE ARG B 26 -7.698 -5.993 -6.624 1.00 0.00 N ATOM 1152 CZ ARG B 26 -8.926 -6.490 -6.509 1.00 0.00 C ATOM 1153 NH1 ARG B 26 -9.860 -6.167 -7.393 1.00 0.00 N ATOM 1154 NH2 ARG B 26 -9.220 -7.310 -5.509 1.00 0.00 N ATOM 0 H ARG B 26 -5.043 -1.168 -5.930 1.00 0.00 H new ATOM 0 HA ARG B 26 -7.440 -0.863 -7.363 1.00 0.00 H new ATOM 0 HB2 ARG B 26 -5.860 -2.694 -7.725 1.00 0.00 H new ATOM 0 HB3 ARG B 26 -6.120 -3.290 -6.098 1.00 0.00 H new ATOM 0 HG2 ARG B 26 -8.554 -3.662 -6.704 1.00 0.00 H new ATOM 0 HG3 ARG B 26 -8.154 -3.236 -8.356 1.00 0.00 H new ATOM 0 HD2 ARG B 26 -7.702 -5.434 -8.640 1.00 0.00 H new ATOM 0 HD3 ARG B 26 -6.205 -5.106 -7.791 1.00 0.00 H new ATOM 0 HE ARG B 26 -7.003 -6.260 -5.927 1.00 0.00 H new ATOM 0 HH11 ARG B 26 -9.637 -5.536 -8.163 1.00 0.00 H new ATOM 0 HH12 ARG B 26 -10.801 -6.549 -7.303 1.00 0.00 H new ATOM 0 HH21 ARG B 26 -8.504 -7.560 -4.827 1.00 0.00 H new ATOM 0 HH22 ARG B 26 -10.162 -7.691 -5.422 1.00 0.00 H new ATOM 1168 N HIS B 27 -7.728 -1.673 -4.188 1.00 0.00 N ATOM 1169 CA HIS B 27 -8.670 -1.780 -3.087 1.00 0.00 C ATOM 1170 C HIS B 27 -9.328 -0.432 -2.810 1.00 0.00 C ATOM 1171 O HIS B 27 -10.424 -0.372 -2.250 1.00 0.00 O ATOM 1172 CB HIS B 27 -7.960 -2.291 -1.832 1.00 0.00 C ATOM 1173 CG HIS B 27 -8.470 -3.614 -1.355 1.00 0.00 C ATOM 1174 ND1 HIS B 27 -7.925 -4.852 -1.429 1.00 0.00 N flip ATOM 1175 CD2 HIS B 27 -9.684 -3.770 -0.718 1.00 0.00 C flip ATOM 1176 CE1 HIS B 27 -8.810 -5.721 -0.841 1.00 0.00 C flip ATOM 1177 NE2 HIS B 27 -9.862 -5.045 -0.420 1.00 0.00 N flip ATOM 0 H HIS B 27 -6.748 -1.742 -3.915 1.00 0.00 H new ATOM 0 HA HIS B 27 -9.447 -2.491 -3.366 1.00 0.00 H new ATOM 0 HB2 HIS B 27 -6.893 -2.374 -2.036 1.00 0.00 H new ATOM 0 HB3 HIS B 27 -8.075 -1.557 -1.034 1.00 0.00 H new ATOM 0 HD2 HIS B 27 -10.380 -2.974 -0.497 1.00 0.00 H new ATOM 0 HE1 HIS B 27 -8.668 -6.787 -0.739 1.00 0.00 H new ATOM 0 HE2 HIS B 27 -10.674 -5.439 0.055 1.00 0.00 H new ATOM 1186 N LYS B 28 -8.659 0.649 -3.207 1.00 0.00 N ATOM 1187 CA LYS B 28 -9.194 1.988 -2.998 1.00 0.00 C ATOM 1188 C LYS B 28 -10.266 2.305 -4.038 1.00 0.00 C ATOM 1189 O LYS B 28 -11.178 3.090 -3.786 1.00 0.00 O ATOM 1190 CB LYS B 28 -8.068 3.038 -3.022 1.00 0.00 C ATOM 1191 CG LYS B 28 -7.678 3.534 -4.412 1.00 0.00 C ATOM 1192 CD LYS B 28 -7.927 5.027 -4.558 1.00 0.00 C ATOM 1193 CE LYS B 28 -7.540 5.523 -5.942 1.00 0.00 C ATOM 1194 NZ LYS B 28 -6.612 6.686 -5.876 1.00 0.00 N ATOM 0 H LYS B 28 -7.752 0.622 -3.672 1.00 0.00 H new ATOM 0 HA LYS B 28 -9.659 2.023 -2.013 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -8.376 3.893 -2.421 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -7.186 2.613 -2.543 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -6.625 3.320 -4.594 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -8.249 2.993 -5.167 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -8.980 5.241 -4.375 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -7.356 5.568 -3.803 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -7.068 4.713 -6.499 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -8.438 5.806 -6.490 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -6.372 6.994 -6.840 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -7.071 7.468 -5.367 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -5.744 6.409 -5.375 1.00 0.00 H new ATOM 1208 N GLN B 29 -10.147 1.678 -5.203 1.00 0.00 N ATOM 1209 CA GLN B 29 -11.107 1.880 -6.279 1.00 0.00 C ATOM 1210 C GLN B 29 -12.425 1.193 -5.945 1.00 0.00 C ATOM 1211 O GLN B 29 -13.500 1.760 -6.139 1.00 0.00 O ATOM 1212 CB GLN B 29 -10.553 1.340 -7.598 1.00 0.00 C ATOM 1213 CG GLN B 29 -11.450 1.614 -8.793 1.00 0.00 C ATOM 1214 CD GLN B 29 -10.914 1.012 -10.076 1.00 0.00 C ATOM 1215 OE1 GLN B 29 -10.651 1.722 -11.047 1.00 0.00 O ATOM 1216 NE2 GLN B 29 -10.749 -0.306 -10.088 1.00 0.00 N ATOM 0 H GLN B 29 -9.395 1.026 -5.425 1.00 0.00 H new ATOM 0 HA GLN B 29 -11.284 2.950 -6.388 1.00 0.00 H new ATOM 0 HB2 GLN B 29 -9.574 1.784 -7.780 1.00 0.00 H new ATOM 0 HB3 GLN B 29 -10.403 0.264 -7.506 1.00 0.00 H new ATOM 0 HG2 GLN B 29 -12.444 1.213 -8.596 1.00 0.00 H new ATOM 0 HG3 GLN B 29 -11.560 2.691 -8.920 1.00 0.00 H new ATOM 0 HE21 GLN B 29 -10.980 -0.856 -9.261 1.00 0.00 H new ATOM 0 HE22 GLN B 29 -10.392 -0.768 -10.924 1.00 0.00 H new ATOM 1225 N SER B 30 -12.331 -0.032 -5.435 1.00 0.00 N ATOM 1226 CA SER B 30 -13.519 -0.795 -5.066 1.00 0.00 C ATOM 1227 C SER B 30 -14.242 -0.138 -3.893 1.00 0.00 C ATOM 1228 O SER B 30 -15.460 0.043 -3.924 1.00 0.00 O ATOM 1229 CB SER B 30 -13.136 -2.232 -4.704 1.00 0.00 C ATOM 1230 OG SER B 30 -12.380 -2.272 -3.506 1.00 0.00 O ATOM 0 H SER B 30 -11.448 -0.516 -5.268 1.00 0.00 H new ATOM 0 HA SER B 30 -14.192 -0.811 -5.923 1.00 0.00 H new ATOM 0 HB2 SER B 30 -14.037 -2.834 -4.589 1.00 0.00 H new ATOM 0 HB3 SER B 30 -12.559 -2.674 -5.517 1.00 0.00 H new ATOM 0 HG SER B 30 -12.149 -3.201 -3.296 1.00 0.00 H new ATOM 1236 N ILE B 31 -13.483 0.220 -2.861 1.00 0.00 N ATOM 1237 CA ILE B 31 -14.048 0.860 -1.677 1.00 0.00 C ATOM 1238 C ILE B 31 -14.514 2.278 -1.991 1.00 0.00 C ATOM 1239 O ILE B 31 -15.392 2.816 -1.317 1.00 0.00 O ATOM 1240 CB ILE B 31 -13.023 0.906 -0.529 1.00 0.00 C ATOM 1241 CG1 ILE B 31 -13.613 1.568 0.714 1.00 0.00 C ATOM 1242 CG2 ILE B 31 -11.775 1.653 -0.965 1.00 0.00 C ATOM 1243 CD1 ILE B 31 -14.612 0.705 1.444 1.00 0.00 C ATOM 0 H ILE B 31 -12.474 0.077 -2.821 1.00 0.00 H new ATOM 0 HA ILE B 31 -14.905 0.262 -1.366 1.00 0.00 H new ATOM 0 HB ILE B 31 -12.759 -0.121 -0.278 1.00 0.00 H new ATOM 0 HG12 ILE B 31 -12.803 1.827 1.396 1.00 0.00 H new ATOM 0 HG13 ILE B 31 -14.096 2.501 0.423 1.00 0.00 H new ATOM 0 HG21 ILE B 31 -11.060 1.677 -0.143 1.00 0.00 H new ATOM 0 HG22 ILE B 31 -11.328 1.146 -1.820 1.00 0.00 H new ATOM 0 HG23 ILE B 31 -12.040 2.672 -1.245 1.00 0.00 H new ATOM 0 HD11 ILE B 31 -14.988 1.241 2.315 1.00 0.00 H new ATOM 0 HD12 ILE B 31 -15.442 0.467 0.779 1.00 0.00 H new ATOM 0 HD13 ILE B 31 -14.129 -0.217 1.766 1.00 0.00 H new