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: B 12 HIS :FLIP no HD1:sc= -4.07 F(o=-9.3!,f=-8.1) USER MOD Set 1.2: B 13 HIS : no HD1:sc= -4.05 K(o=-8.1,f=-10!) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.046) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.649 X(o=-0.65,f=-0.89) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-0.65) 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+ -162:sc= -0.0217 (180deg=-0.205) USER MOD Single : B 11 SER OG : rot -31:sc= 0.0012 USER MOD Single : B 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 27 HIS : no HD1:sc= -0.601 X(o=-0.6,f=-0.92) USER MOD Single : B 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 29 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 204 N HIS A 13 -13.806 -3.299 2.974 1.00 0.00 N ATOM 205 CA HIS A 13 -12.875 -2.774 1.983 1.00 0.00 C ATOM 206 C HIS A 13 -12.084 -1.618 2.578 1.00 0.00 C ATOM 207 O HIS A 13 -10.968 -1.335 2.148 1.00 0.00 O ATOM 208 CB HIS A 13 -13.600 -2.297 0.727 1.00 0.00 C ATOM 209 CG HIS A 13 -14.376 -3.358 0.020 1.00 0.00 C ATOM 210 ND1 HIS A 13 -13.999 -4.684 -0.010 1.00 0.00 N ATOM 211 CD2 HIS A 13 -15.513 -3.272 -0.702 1.00 0.00 C ATOM 212 CE1 HIS A 13 -14.877 -5.369 -0.723 1.00 0.00 C ATOM 213 NE2 HIS A 13 -15.805 -4.535 -1.153 1.00 0.00 N ATOM 0 HA HIS A 13 -12.200 -3.583 1.701 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -14.279 -1.489 0.999 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.867 -1.879 0.036 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -16.086 -2.376 -0.890 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -14.841 -6.430 -0.920 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -16.609 -4.788 -1.727 1.00 0.00 H new ATOM 222 N ALA A 14 -12.671 -0.951 3.572 1.00 0.00 N ATOM 223 CA ALA A 14 -12.013 0.170 4.227 1.00 0.00 C ATOM 224 C ALA A 14 -10.795 -0.314 4.997 1.00 0.00 C ATOM 225 O ALA A 14 -9.699 0.226 4.852 1.00 0.00 O ATOM 226 CB ALA A 14 -12.982 0.887 5.156 1.00 0.00 C ATOM 0 H ALA A 14 -13.598 -1.170 3.937 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.684 0.876 3.464 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -12.474 1.722 5.638 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.829 1.261 4.580 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -13.338 0.192 5.916 1.00 0.00 H new ATOM 232 N LYS A 15 -10.991 -1.353 5.802 1.00 0.00 N ATOM 233 CA LYS A 15 -9.903 -1.926 6.578 1.00 0.00 C ATOM 234 C LYS A 15 -8.891 -2.604 5.657 1.00 0.00 C ATOM 235 O LYS A 15 -7.746 -2.838 6.044 1.00 0.00 O ATOM 236 CB LYS A 15 -10.445 -2.934 7.592 1.00 0.00 C ATOM 237 CG LYS A 15 -9.562 -3.099 8.819 1.00 0.00 C ATOM 238 CD LYS A 15 -10.217 -3.990 9.861 1.00 0.00 C ATOM 239 CE LYS A 15 -9.368 -4.092 11.119 1.00 0.00 C ATOM 240 NZ LYS A 15 -10.199 -4.055 12.354 1.00 0.00 N ATOM 0 H LYS A 15 -11.892 -1.813 5.932 1.00 0.00 H new ATOM 0 HA LYS A 15 -9.403 -1.121 7.116 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -11.439 -2.618 7.910 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -10.559 -3.902 7.104 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.604 -3.526 8.524 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -9.355 -2.121 9.253 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -11.200 -3.593 10.115 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.373 -4.985 9.444 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.794 -5.018 11.095 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.650 -3.272 11.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.583 -4.127 13.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.728 -3.160 12.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.867 -4.852 12.347 1.00 0.00 H new ATOM 254 N GLU A 16 -9.322 -2.921 4.435 1.00 0.00 N ATOM 255 CA GLU A 16 -8.454 -3.575 3.463 1.00 0.00 C ATOM 256 C GLU A 16 -7.495 -2.581 2.812 1.00 0.00 C ATOM 257 O GLU A 16 -6.336 -2.907 2.565 1.00 0.00 O ATOM 258 CB GLU A 16 -9.292 -4.270 2.388 1.00 0.00 C ATOM 259 CG GLU A 16 -9.683 -5.695 2.748 1.00 0.00 C ATOM 260 CD GLU A 16 -8.598 -6.699 2.412 1.00 0.00 C ATOM 261 OE1 GLU A 16 -7.502 -6.271 1.992 1.00 0.00 O ATOM 262 OE2 GLU A 16 -8.846 -7.914 2.568 1.00 0.00 O ATOM 0 H GLU A 16 -10.266 -2.734 4.098 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.861 -4.318 3.996 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -10.196 -3.688 2.211 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.732 -4.281 1.453 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.905 -5.749 3.814 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -10.597 -5.962 2.218 1.00 0.00 H new ATOM 269 N ILE A 17 -7.976 -1.371 2.535 1.00 0.00 N ATOM 270 CA ILE A 17 -7.139 -0.348 1.915 1.00 0.00 C ATOM 271 C ILE A 17 -6.216 0.292 2.944 1.00 0.00 C ATOM 272 O ILE A 17 -5.124 0.756 2.611 1.00 0.00 O ATOM 273 CB ILE A 17 -7.991 0.741 1.230 1.00 0.00 C ATOM 274 CG1 ILE A 17 -7.094 1.828 0.618 1.00 0.00 C ATOM 275 CG2 ILE A 17 -8.987 1.340 2.215 1.00 0.00 C ATOM 276 CD1 ILE A 17 -6.590 2.854 1.614 1.00 0.00 C ATOM 0 H ILE A 17 -8.933 -1.077 2.728 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.536 -0.842 1.153 1.00 0.00 H new ATOM 0 HB ILE A 17 -8.555 0.279 0.420 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -6.238 1.350 0.141 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -7.650 2.342 -0.166 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -9.579 2.106 1.714 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -9.647 0.556 2.586 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -8.448 1.787 3.051 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -5.965 3.584 1.100 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -7.438 3.362 2.074 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.004 2.355 2.386 1.00 0.00 H new ATOM 288 N GLU A 18 -6.653 0.303 4.198 1.00 0.00 N ATOM 289 CA GLU A 18 -5.857 0.875 5.275 1.00 0.00 C ATOM 290 C GLU A 18 -4.796 -0.117 5.735 1.00 0.00 C ATOM 291 O GLU A 18 -3.686 0.270 6.103 1.00 0.00 O ATOM 292 CB GLU A 18 -6.752 1.268 6.451 1.00 0.00 C ATOM 293 CG GLU A 18 -7.016 2.762 6.542 1.00 0.00 C ATOM 294 CD GLU A 18 -7.932 3.124 7.695 1.00 0.00 C ATOM 295 OE1 GLU A 18 -8.432 2.199 8.368 1.00 0.00 O ATOM 296 OE2 GLU A 18 -8.150 4.333 7.923 1.00 0.00 O ATOM 0 H GLU A 18 -7.552 -0.077 4.493 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.362 1.770 4.898 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.704 0.744 6.363 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.288 0.932 7.378 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -6.068 3.288 6.657 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -7.460 3.106 5.608 1.00 0.00 H new ATOM 303 N ARG A 19 -5.140 -1.401 5.699 1.00 0.00 N ATOM 304 CA ARG A 19 -4.213 -2.449 6.103 1.00 0.00 C ATOM 305 C ARG A 19 -3.133 -2.635 5.045 1.00 0.00 C ATOM 306 O ARG A 19 -1.960 -2.829 5.364 1.00 0.00 O ATOM 307 CB ARG A 19 -4.960 -3.765 6.328 1.00 0.00 C ATOM 308 CG ARG A 19 -5.676 -3.835 7.667 1.00 0.00 C ATOM 309 CD ARG A 19 -4.713 -4.168 8.796 1.00 0.00 C ATOM 310 NE ARG A 19 -5.308 -5.074 9.773 1.00 0.00 N ATOM 311 CZ ARG A 19 -5.499 -6.371 9.554 1.00 0.00 C ATOM 312 NH1 ARG A 19 -5.143 -6.908 8.396 1.00 0.00 N ATOM 313 NH2 ARG A 19 -6.046 -7.131 10.493 1.00 0.00 N ATOM 0 H ARG A 19 -6.053 -1.739 5.394 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.741 -2.151 7.039 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.688 -3.902 5.528 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.253 -4.591 6.260 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.162 -2.881 7.871 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.461 -4.590 7.622 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.812 -4.622 8.382 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.407 -3.248 9.294 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.593 -4.691 10.674 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.722 -6.326 7.672 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.290 -7.903 8.229 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.321 -6.720 11.385 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -6.192 -8.126 10.323 1.00 0.00 H new ATOM 327 N LEU A 20 -3.538 -2.563 3.779 1.00 0.00 N ATOM 328 CA LEU A 20 -2.603 -2.712 2.677 1.00 0.00 C ATOM 329 C LEU A 20 -1.627 -1.544 2.656 1.00 0.00 C ATOM 330 O LEU A 20 -0.432 -1.726 2.425 1.00 0.00 O ATOM 331 CB LEU A 20 -3.354 -2.797 1.347 1.00 0.00 C ATOM 332 CG LEU A 20 -2.929 -3.948 0.433 1.00 0.00 C ATOM 333 CD1 LEU A 20 -1.414 -4.050 0.368 1.00 0.00 C ATOM 334 CD2 LEU A 20 -3.533 -5.259 0.914 1.00 0.00 C ATOM 0 H LEU A 20 -4.505 -2.403 3.496 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.043 -3.636 2.819 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.420 -2.893 1.555 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.218 -1.858 0.810 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.300 -3.744 -0.571 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.133 -4.875 -0.287 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.003 -3.119 -0.023 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.018 -4.229 1.368 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.221 -6.068 0.253 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.191 -5.467 1.928 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.620 -5.183 0.906 1.00 0.00 H new ATOM 346 N GLN A 21 -2.145 -0.344 2.908 1.00 0.00 N ATOM 347 CA GLN A 21 -1.316 0.855 2.926 1.00 0.00 C ATOM 348 C GLN A 21 -0.232 0.743 3.991 1.00 0.00 C ATOM 349 O GLN A 21 0.920 1.105 3.759 1.00 0.00 O ATOM 350 CB GLN A 21 -2.178 2.093 3.184 1.00 0.00 C ATOM 351 CG GLN A 21 -1.599 3.369 2.596 1.00 0.00 C ATOM 352 CD GLN A 21 -2.524 4.559 2.764 1.00 0.00 C ATOM 353 OE1 GLN A 21 -3.135 5.026 1.803 1.00 0.00 O ATOM 354 NE2 GLN A 21 -2.630 5.058 3.990 1.00 0.00 N ATOM 0 H GLN A 21 -3.133 -0.178 3.102 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.837 0.954 1.952 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.171 1.928 2.766 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.302 2.222 4.259 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -0.644 3.585 3.075 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -1.397 3.217 1.536 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -2.105 4.640 4.758 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -3.236 5.860 4.164 1.00 0.00 H new ATOM 363 N LYS A 22 -0.609 0.235 5.159 1.00 0.00 N ATOM 364 CA LYS A 22 0.335 0.070 6.258 1.00 0.00 C ATOM 365 C LYS A 22 1.477 -0.854 5.850 1.00 0.00 C ATOM 366 O LYS A 22 2.637 -0.608 6.180 1.00 0.00 O ATOM 367 CB LYS A 22 -0.375 -0.490 7.492 1.00 0.00 C ATOM 368 CG LYS A 22 0.105 0.118 8.799 1.00 0.00 C ATOM 369 CD LYS A 22 0.252 -0.936 9.883 1.00 0.00 C ATOM 370 CE LYS A 22 -1.069 -1.631 10.168 1.00 0.00 C ATOM 371 NZ LYS A 22 -1.039 -2.375 11.457 1.00 0.00 N ATOM 0 H LYS A 22 -1.560 -0.069 5.369 1.00 0.00 H new ATOM 0 HA LYS A 22 0.748 1.049 6.503 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.447 -0.318 7.393 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.227 -1.569 7.527 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.062 0.614 8.641 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.600 0.882 9.126 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.993 -1.674 9.576 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.624 -0.471 10.796 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.870 -0.892 10.194 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.299 -2.321 9.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.959 -2.835 11.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.292 -3.098 11.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -0.845 -1.713 12.235 1.00 0.00 H new ATOM 385 N GLU A 23 1.140 -1.918 5.129 1.00 0.00 N ATOM 386 CA GLU A 23 2.137 -2.881 4.673 1.00 0.00 C ATOM 387 C GLU A 23 3.161 -2.219 3.755 1.00 0.00 C ATOM 388 O GLU A 23 4.371 -2.395 3.926 1.00 0.00 O ATOM 389 CB GLU A 23 1.458 -4.043 3.945 1.00 0.00 C ATOM 390 CG GLU A 23 1.236 -5.264 4.821 1.00 0.00 C ATOM 391 CD GLU A 23 -0.052 -5.992 4.493 1.00 0.00 C ATOM 392 OE1 GLU A 23 -1.107 -5.327 4.418 1.00 0.00 O ATOM 393 OE2 GLU A 23 -0.007 -7.226 4.309 1.00 0.00 O ATOM 0 H GLU A 23 0.184 -2.136 4.848 1.00 0.00 H new ATOM 0 HA GLU A 23 2.660 -3.264 5.549 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.497 -3.705 3.557 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.066 -4.328 3.087 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.076 -5.949 4.703 1.00 0.00 H new ATOM 0 HG3 GLU A 23 1.219 -4.958 5.867 1.00 0.00 H new ATOM 400 N ILE A 24 2.675 -1.454 2.781 1.00 0.00 N ATOM 401 CA ILE A 24 3.564 -0.772 1.847 1.00 0.00 C ATOM 402 C ILE A 24 4.512 0.156 2.607 1.00 0.00 C ATOM 403 O ILE A 24 5.678 0.309 2.243 1.00 0.00 O ATOM 404 CB ILE A 24 2.782 0.012 0.742 1.00 0.00 C ATOM 405 CG1 ILE A 24 2.508 1.469 1.139 1.00 0.00 C ATOM 406 CG2 ILE A 24 1.473 -0.687 0.406 1.00 0.00 C ATOM 407 CD1 ILE A 24 3.613 2.414 0.721 1.00 0.00 C ATOM 0 H ILE A 24 1.681 -1.292 2.619 1.00 0.00 H new ATOM 0 HA ILE A 24 4.147 -1.536 1.333 1.00 0.00 H new ATOM 0 HB ILE A 24 3.421 0.025 -0.141 1.00 0.00 H new ATOM 0 HG12 ILE A 24 1.570 1.793 0.687 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.378 1.527 2.220 1.00 0.00 H new ATOM 0 HG21 ILE A 24 0.947 -0.123 -0.365 1.00 0.00 H new ATOM 0 HG22 ILE A 24 1.681 -1.693 0.042 1.00 0.00 H new ATOM 0 HG23 ILE A 24 0.852 -0.746 1.300 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.360 3.428 1.030 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.548 2.113 1.194 1.00 0.00 H new ATOM 0 HD13 ILE A 24 3.728 2.383 -0.362 1.00 0.00 H new ATOM 419 N GLU A 25 3.995 0.767 3.670 1.00 0.00 N ATOM 420 CA GLU A 25 4.782 1.673 4.494 1.00 0.00 C ATOM 421 C GLU A 25 5.987 0.948 5.080 1.00 0.00 C ATOM 422 O GLU A 25 7.100 1.471 5.077 1.00 0.00 O ATOM 423 CB GLU A 25 3.924 2.255 5.618 1.00 0.00 C ATOM 424 CG GLU A 25 4.460 3.562 6.179 1.00 0.00 C ATOM 425 CD GLU A 25 3.476 4.705 6.039 1.00 0.00 C ATOM 426 OE1 GLU A 25 2.829 4.804 4.974 1.00 0.00 O ATOM 427 OE2 GLU A 25 3.350 5.502 6.992 1.00 0.00 O ATOM 0 H GLU A 25 3.030 0.649 3.980 1.00 0.00 H new ATOM 0 HA GLU A 25 5.136 2.489 3.864 1.00 0.00 H new ATOM 0 HB2 GLU A 25 2.913 2.417 5.245 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.853 1.525 6.425 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.706 3.427 7.232 1.00 0.00 H new ATOM 0 HG3 GLU A 25 5.386 3.820 5.666 1.00 0.00 H new ATOM 434 N ARG A 26 5.756 -0.267 5.572 1.00 0.00 N ATOM 435 CA ARG A 26 6.827 -1.067 6.149 1.00 0.00 C ATOM 436 C ARG A 26 7.956 -1.235 5.140 1.00 0.00 C ATOM 437 O ARG A 26 9.125 -1.005 5.450 1.00 0.00 O ATOM 438 CB ARG A 26 6.299 -2.437 6.579 1.00 0.00 C ATOM 439 CG ARG A 26 5.338 -2.376 7.755 1.00 0.00 C ATOM 440 CD ARG A 26 5.144 -3.745 8.387 1.00 0.00 C ATOM 441 NE ARG A 26 3.732 -4.101 8.498 1.00 0.00 N ATOM 442 CZ ARG A 26 3.302 -5.286 8.918 1.00 0.00 C ATOM 443 NH1 ARG A 26 4.173 -6.225 9.265 1.00 0.00 N ATOM 444 NH2 ARG A 26 2.002 -5.534 8.993 1.00 0.00 N ATOM 0 H ARG A 26 4.840 -0.715 5.582 1.00 0.00 H new ATOM 0 HA ARG A 26 7.211 -0.551 7.029 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.796 -2.905 5.733 1.00 0.00 H new ATOM 0 HB3 ARG A 26 7.142 -3.076 6.842 1.00 0.00 H new ATOM 0 HG2 ARG A 26 5.719 -1.680 8.502 1.00 0.00 H new ATOM 0 HG3 ARG A 26 4.376 -1.989 7.420 1.00 0.00 H new ATOM 0 HD2 ARG A 26 5.662 -4.496 7.791 1.00 0.00 H new ATOM 0 HD3 ARG A 26 5.599 -3.755 9.377 1.00 0.00 H new ATOM 0 HE ARG A 26 3.037 -3.401 8.239 1.00 0.00 H new ATOM 0 HH11 ARG A 26 5.174 -6.038 9.210 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.841 -7.134 9.587 1.00 0.00 H new ATOM 0 HH21 ARG A 26 1.329 -4.814 8.728 1.00 0.00 H new ATOM 0 HH22 ARG A 26 1.674 -6.444 9.316 1.00 0.00 H new ATOM 458 N HIS A 27 7.592 -1.625 3.922 1.00 0.00 N ATOM 459 CA HIS A 27 8.572 -1.808 2.859 1.00 0.00 C ATOM 460 C HIS A 27 9.247 -0.481 2.528 1.00 0.00 C ATOM 461 O HIS A 27 10.379 -0.449 2.046 1.00 0.00 O ATOM 462 CB HIS A 27 7.903 -2.382 1.610 1.00 0.00 C ATOM 463 CG HIS A 27 8.325 -3.785 1.297 1.00 0.00 C ATOM 464 ND1 HIS A 27 9.617 -4.124 0.955 1.00 0.00 N ATOM 465 CD2 HIS A 27 7.617 -4.939 1.276 1.00 0.00 C ATOM 466 CE1 HIS A 27 9.686 -5.426 0.736 1.00 0.00 C ATOM 467 NE2 HIS A 27 8.486 -5.942 0.925 1.00 0.00 N ATOM 0 H HIS A 27 6.629 -1.820 3.648 1.00 0.00 H new ATOM 0 HA HIS A 27 9.329 -2.512 3.205 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.821 -2.358 1.743 1.00 0.00 H new ATOM 0 HB3 HIS A 27 8.134 -1.743 0.758 1.00 0.00 H new ATOM 0 HD2 HIS A 27 6.565 -5.050 1.495 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.572 -5.973 0.451 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.243 -6.928 0.826 1.00 0.00 H new ATOM 476 N LYS A 28 8.540 0.616 2.795 1.00 0.00 N ATOM 477 CA LYS A 28 9.065 1.949 2.530 1.00 0.00 C ATOM 478 C LYS A 28 10.084 2.352 3.590 1.00 0.00 C ATOM 479 O LYS A 28 10.963 3.176 3.339 1.00 0.00 O ATOM 480 CB LYS A 28 7.925 2.969 2.487 1.00 0.00 C ATOM 481 CG LYS A 28 8.261 4.224 1.697 1.00 0.00 C ATOM 482 CD LYS A 28 7.951 5.481 2.492 1.00 0.00 C ATOM 483 CE LYS A 28 6.453 5.693 2.637 1.00 0.00 C ATOM 484 NZ LYS A 28 6.138 6.886 3.472 1.00 0.00 N ATOM 0 H LYS A 28 7.602 0.605 3.195 1.00 0.00 H new ATOM 0 HA LYS A 28 9.564 1.931 1.561 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.044 2.499 2.049 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.662 3.251 3.507 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.317 4.214 1.427 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.694 4.232 0.766 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.407 5.410 3.480 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.396 6.345 1.997 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.006 5.813 1.650 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.003 4.807 3.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.106 6.995 3.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.542 6.761 4.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.545 7.735 3.031 1.00 0.00 H new ATOM 498 N GLN A 29 9.961 1.764 4.776 1.00 0.00 N ATOM 499 CA GLN A 29 10.873 2.058 5.872 1.00 0.00 C ATOM 500 C GLN A 29 12.215 1.373 5.651 1.00 0.00 C ATOM 501 O GLN A 29 13.270 1.949 5.916 1.00 0.00 O ATOM 502 CB GLN A 29 10.269 1.608 7.203 1.00 0.00 C ATOM 503 CG GLN A 29 11.172 1.865 8.399 1.00 0.00 C ATOM 504 CD GLN A 29 10.741 1.094 9.631 1.00 0.00 C ATOM 505 OE1 GLN A 29 9.624 0.583 9.699 1.00 0.00 O ATOM 506 NE2 GLN A 29 11.628 1.008 10.616 1.00 0.00 N ATOM 0 H GLN A 29 9.238 1.081 5.001 1.00 0.00 H new ATOM 0 HA GLN A 29 11.033 3.136 5.904 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.322 2.125 7.356 1.00 0.00 H new ATOM 0 HB3 GLN A 29 10.046 0.542 7.149 1.00 0.00 H new ATOM 0 HG2 GLN A 29 12.195 1.591 8.143 1.00 0.00 H new ATOM 0 HG3 GLN A 29 11.175 2.931 8.625 1.00 0.00 H new ATOM 0 HE21 GLN A 29 12.543 1.447 10.518 1.00 0.00 H new ATOM 0 HE22 GLN A 29 11.394 0.503 11.471 1.00 0.00 H new ATOM 515 N SER A 30 12.168 0.140 5.160 1.00 0.00 N ATOM 516 CA SER A 30 13.381 -0.625 4.898 1.00 0.00 C ATOM 517 C SER A 30 14.161 -0.025 3.733 1.00 0.00 C ATOM 518 O SER A 30 15.388 0.072 3.777 1.00 0.00 O ATOM 519 CB SER A 30 13.035 -2.085 4.598 1.00 0.00 C ATOM 520 OG SER A 30 12.233 -2.642 5.625 1.00 0.00 O ATOM 0 H SER A 30 11.303 -0.351 4.935 1.00 0.00 H new ATOM 0 HA SER A 30 14.006 -0.584 5.790 1.00 0.00 H new ATOM 0 HB2 SER A 30 12.508 -2.149 3.646 1.00 0.00 H new ATOM 0 HB3 SER A 30 13.952 -2.665 4.494 1.00 0.00 H new ATOM 0 HG SER A 30 12.025 -3.575 5.408 1.00 0.00 H new ATOM 526 N ILE A 31 13.442 0.378 2.689 1.00 0.00 N ATOM 527 CA ILE A 31 14.067 0.971 1.513 1.00 0.00 C ATOM 528 C ILE A 31 14.563 2.381 1.812 1.00 0.00 C ATOM 529 O ILE A 31 15.504 2.865 1.184 1.00 0.00 O ATOM 530 CB ILE A 31 13.083 1.007 0.328 1.00 0.00 C ATOM 531 CG1 ILE A 31 13.708 1.683 -0.893 1.00 0.00 C ATOM 532 CG2 ILE A 31 11.802 1.718 0.728 1.00 0.00 C ATOM 533 CD1 ILE A 31 14.691 0.804 -1.630 1.00 0.00 C ATOM 0 H ILE A 31 12.426 0.304 2.634 1.00 0.00 H new ATOM 0 HA ILE A 31 14.920 0.348 1.244 1.00 0.00 H new ATOM 0 HB ILE A 31 12.846 -0.022 0.056 1.00 0.00 H new ATOM 0 HG12 ILE A 31 12.915 1.982 -1.579 1.00 0.00 H new ATOM 0 HG13 ILE A 31 14.215 2.594 -0.575 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.116 1.736 -0.119 1.00 0.00 H new ATOM 0 HG22 ILE A 31 11.337 1.189 1.560 1.00 0.00 H new ATOM 0 HG23 ILE A 31 12.032 2.740 1.030 1.00 0.00 H new ATOM 0 HD11 ILE A 31 15.095 1.347 -2.484 1.00 0.00 H new ATOM 0 HD12 ILE A 31 15.504 0.525 -0.959 1.00 0.00 H new ATOM 0 HD13 ILE A 31 14.184 -0.096 -1.979 1.00 0.00 H new ATOM 545 N LYS A 32 13.927 3.032 2.779 1.00 0.00 N ATOM 546 CA LYS A 32 14.310 4.384 3.167 1.00 0.00 C ATOM 547 C LYS A 32 15.585 4.360 4.001 1.00 0.00 C ATOM 548 O LYS A 32 16.415 5.265 3.914 1.00 0.00 O ATOM 549 CB LYS A 32 13.182 5.054 3.953 1.00 0.00 C ATOM 550 CG LYS A 32 12.120 5.690 3.072 1.00 0.00 C ATOM 551 CD LYS A 32 12.635 6.956 2.405 1.00 0.00 C ATOM 552 CE LYS A 32 12.370 6.945 0.909 1.00 0.00 C ATOM 553 NZ LYS A 32 12.488 8.305 0.314 1.00 0.00 N ATOM 0 H LYS A 32 13.145 2.646 3.308 1.00 0.00 H new ATOM 0 HA LYS A 32 14.496 4.960 2.261 1.00 0.00 H new ATOM 0 HB2 LYS A 32 12.710 4.313 4.598 1.00 0.00 H new ATOM 0 HB3 LYS A 32 13.608 5.818 4.603 1.00 0.00 H new ATOM 0 HG2 LYS A 32 11.804 4.978 2.309 1.00 0.00 H new ATOM 0 HG3 LYS A 32 11.241 5.925 3.672 1.00 0.00 H new ATOM 0 HD2 LYS A 32 12.156 7.826 2.854 1.00 0.00 H new ATOM 0 HD3 LYS A 32 13.706 7.054 2.585 1.00 0.00 H new ATOM 0 HE2 LYS A 32 13.075 6.273 0.420 1.00 0.00 H new ATOM 0 HE3 LYS A 32 11.371 6.552 0.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 12.300 8.254 -0.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 11.798 8.941 0.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 13.449 8.671 0.471 1.00 0.00 H new ATOM 567 N LYS A 33 15.738 3.312 4.805 1.00 0.00 N ATOM 568 CA LYS A 33 16.917 3.163 5.649 1.00 0.00 C ATOM 569 C LYS A 33 18.130 2.785 4.807 1.00 0.00 C ATOM 570 O LYS A 33 19.257 3.176 5.110 1.00 0.00 O ATOM 571 CB LYS A 33 16.673 2.102 6.724 1.00 0.00 C ATOM 572 CG LYS A 33 17.839 1.928 7.682 1.00 0.00 C ATOM 573 CD LYS A 33 18.621 0.659 7.381 1.00 0.00 C ATOM 574 CE LYS A 33 17.915 -0.572 7.927 1.00 0.00 C ATOM 575 NZ LYS A 33 17.952 -0.620 9.416 1.00 0.00 N ATOM 0 H LYS A 33 15.060 2.554 4.889 1.00 0.00 H new ATOM 0 HA LYS A 33 17.113 4.118 6.137 1.00 0.00 H new ATOM 0 HB2 LYS A 33 15.783 2.371 7.293 1.00 0.00 H new ATOM 0 HB3 LYS A 33 16.465 1.148 6.240 1.00 0.00 H new ATOM 0 HG2 LYS A 33 18.502 2.791 7.611 1.00 0.00 H new ATOM 0 HG3 LYS A 33 17.468 1.894 8.706 1.00 0.00 H new ATOM 0 HD2 LYS A 33 18.751 0.557 6.304 1.00 0.00 H new ATOM 0 HD3 LYS A 33 19.617 0.732 7.817 1.00 0.00 H new ATOM 0 HE2 LYS A 33 16.879 -0.576 7.589 1.00 0.00 H new ATOM 0 HE3 LYS A 33 18.385 -1.469 7.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 17.745 -1.587 9.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 18.896 -0.339 9.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 17.240 0.033 9.802 1.00 0.00 H new ATOM 885 N SER B 11 16.958 -1.209 -5.181 1.00 0.00 N ATOM 886 CA SER B 11 16.145 -1.307 -6.382 1.00 0.00 C ATOM 887 C SER B 11 15.057 -2.352 -6.188 1.00 0.00 C ATOM 888 O SER B 11 13.973 -2.254 -6.766 1.00 0.00 O ATOM 889 CB SER B 11 17.012 -1.665 -7.590 1.00 0.00 C ATOM 890 OG SER B 11 17.487 -2.998 -7.500 1.00 0.00 O ATOM 0 HA SER B 11 15.679 -0.339 -6.568 1.00 0.00 H new ATOM 0 HB2 SER B 11 16.434 -1.543 -8.506 1.00 0.00 H new ATOM 0 HB3 SER B 11 17.856 -0.978 -7.652 1.00 0.00 H new ATOM 0 HG SER B 11 17.600 -3.242 -6.558 1.00 0.00 H new ATOM 896 N HIS B 12 15.352 -3.348 -5.358 1.00 0.00 N ATOM 897 CA HIS B 12 14.400 -4.406 -5.073 1.00 0.00 C ATOM 898 C HIS B 12 13.354 -3.910 -4.070 1.00 0.00 C ATOM 899 O HIS B 12 12.152 -4.061 -4.295 1.00 0.00 O ATOM 900 CB HIS B 12 15.155 -5.662 -4.584 1.00 0.00 C ATOM 901 CG HIS B 12 14.531 -6.393 -3.431 1.00 0.00 C ATOM 902 ND1 HIS B 12 14.764 -6.297 -2.105 1.00 0.00 N flip ATOM 903 CD2 HIS B 12 13.550 -7.350 -3.581 1.00 0.00 C flip ATOM 904 CE1 HIS B 12 13.928 -7.188 -1.480 1.00 0.00 C flip ATOM 905 NE2 HIS B 12 13.205 -7.812 -2.391 1.00 0.00 N flip ATOM 0 H HIS B 12 16.244 -3.441 -4.873 1.00 0.00 H new ATOM 0 HA HIS B 12 13.861 -4.686 -5.978 1.00 0.00 H new ATOM 0 HB2 HIS B 12 15.249 -6.355 -5.420 1.00 0.00 H new ATOM 0 HB3 HIS B 12 16.165 -5.367 -4.299 1.00 0.00 H new ATOM 0 HD2 HIS B 12 13.129 -7.672 -4.522 1.00 0.00 H new ATOM 0 HE1 HIS B 12 13.871 -7.352 -0.414 1.00 0.00 H new ATOM 0 HE2 HIS B 12 12.501 -8.527 -2.209 1.00 0.00 H new ATOM 914 N HIS B 13 13.806 -3.297 -2.976 1.00 0.00 N ATOM 915 CA HIS B 13 12.875 -2.773 -1.986 1.00 0.00 C ATOM 916 C HIS B 13 12.084 -1.616 -2.579 1.00 0.00 C ATOM 917 O HIS B 13 10.968 -1.334 -2.149 1.00 0.00 O ATOM 918 CB HIS B 13 13.600 -2.297 -0.728 1.00 0.00 C ATOM 919 CG HIS B 13 14.376 -3.358 -0.022 1.00 0.00 C ATOM 920 ND1 HIS B 13 13.999 -4.684 0.007 1.00 0.00 N ATOM 921 CD2 HIS B 13 15.513 -3.273 0.699 1.00 0.00 C ATOM 922 CE1 HIS B 13 14.877 -5.370 0.720 1.00 0.00 C ATOM 923 NE2 HIS B 13 15.804 -4.536 1.150 1.00 0.00 N ATOM 0 H HIS B 13 14.792 -3.154 -2.758 1.00 0.00 H new ATOM 0 HA HIS B 13 12.200 -3.582 -1.706 1.00 0.00 H new ATOM 0 HB2 HIS B 13 14.278 -1.488 -0.999 1.00 0.00 H new ATOM 0 HB3 HIS B 13 12.867 -1.880 -0.037 1.00 0.00 H new ATOM 0 HD2 HIS B 13 16.087 -2.378 0.886 1.00 0.00 H new ATOM 0 HE1 HIS B 13 14.841 -6.431 0.916 1.00 0.00 H new ATOM 0 HE2 HIS B 13 16.608 -4.789 1.725 1.00 0.00 H new ATOM 932 N ALA B 14 12.671 -0.949 -3.573 1.00 0.00 N ATOM 933 CA ALA B 14 12.013 0.173 -4.227 1.00 0.00 C ATOM 934 C ALA B 14 10.795 -0.311 -4.997 1.00 0.00 C ATOM 935 O ALA B 14 9.699 0.229 -4.852 1.00 0.00 O ATOM 936 CB ALA B 14 12.982 0.890 -5.155 1.00 0.00 C ATOM 0 H ALA B 14 13.598 -1.168 -3.939 1.00 0.00 H new ATOM 0 HA ALA B 14 11.684 0.879 -3.464 1.00 0.00 H new ATOM 0 HB1 ALA B 14 12.474 1.726 -5.636 1.00 0.00 H new ATOM 0 HB2 ALA B 14 13.829 1.263 -4.579 1.00 0.00 H new ATOM 0 HB3 ALA B 14 13.338 0.196 -5.916 1.00 0.00 H new ATOM 942 N LYS B 15 10.991 -1.349 -5.803 1.00 0.00 N ATOM 943 CA LYS B 15 9.903 -1.922 -6.579 1.00 0.00 C ATOM 944 C LYS B 15 8.891 -2.600 -5.659 1.00 0.00 C ATOM 945 O LYS B 15 7.746 -2.834 -6.046 1.00 0.00 O ATOM 946 CB LYS B 15 10.445 -2.929 -7.594 1.00 0.00 C ATOM 947 CG LYS B 15 9.562 -3.093 -8.821 1.00 0.00 C ATOM 948 CD LYS B 15 10.216 -3.983 -9.864 1.00 0.00 C ATOM 949 CE LYS B 15 9.368 -4.085 -11.121 1.00 0.00 C ATOM 950 NZ LYS B 15 10.199 -4.047 -12.357 1.00 0.00 N ATOM 0 H LYS B 15 11.892 -1.808 -5.934 1.00 0.00 H new ATOM 0 HA LYS B 15 9.403 -1.116 -7.116 1.00 0.00 H new ATOM 0 HB2 LYS B 15 11.439 -2.613 -7.912 1.00 0.00 H new ATOM 0 HB3 LYS B 15 10.559 -3.897 -7.107 1.00 0.00 H new ATOM 0 HG2 LYS B 15 8.604 -3.520 -8.526 1.00 0.00 H new ATOM 0 HG3 LYS B 15 9.355 -2.115 -9.255 1.00 0.00 H new ATOM 0 HD2 LYS B 15 11.199 -3.586 -10.118 1.00 0.00 H new ATOM 0 HD3 LYS B 15 10.373 -4.978 -9.448 1.00 0.00 H new ATOM 0 HE2 LYS B 15 8.794 -5.012 -11.098 1.00 0.00 H new ATOM 0 HE3 LYS B 15 8.649 -3.266 -11.141 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 9.583 -4.119 -13.192 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 10.727 -3.152 -12.393 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 10.868 -4.844 -12.350 1.00 0.00 H new ATOM 964 N GLU B 16 9.322 -2.918 -4.437 1.00 0.00 N ATOM 965 CA GLU B 16 8.454 -3.573 -3.465 1.00 0.00 C ATOM 966 C GLU B 16 7.495 -2.579 -2.814 1.00 0.00 C ATOM 967 O GLU B 16 6.336 -2.905 -2.567 1.00 0.00 O ATOM 968 CB GLU B 16 9.292 -4.269 -2.391 1.00 0.00 C ATOM 969 CG GLU B 16 9.682 -5.693 -2.752 1.00 0.00 C ATOM 970 CD GLU B 16 8.598 -6.698 -2.417 1.00 0.00 C ATOM 971 OE1 GLU B 16 7.502 -6.271 -1.996 1.00 0.00 O ATOM 972 OE2 GLU B 16 8.845 -7.912 -2.573 1.00 0.00 O ATOM 0 H GLU B 16 10.266 -2.732 -4.100 1.00 0.00 H new ATOM 0 HA GLU B 16 7.861 -4.316 -3.997 1.00 0.00 H new ATOM 0 HB2 GLU B 16 10.197 -3.687 -2.214 1.00 0.00 H new ATOM 0 HB3 GLU B 16 8.732 -4.280 -1.456 1.00 0.00 H new ATOM 0 HG2 GLU B 16 9.904 -5.746 -3.818 1.00 0.00 H new ATOM 0 HG3 GLU B 16 10.596 -5.961 -2.222 1.00 0.00 H new ATOM 979 N ILE B 17 7.976 -1.369 -2.536 1.00 0.00 N ATOM 980 CA ILE B 17 7.139 -0.347 -1.915 1.00 0.00 C ATOM 981 C ILE B 17 6.216 0.294 -2.944 1.00 0.00 C ATOM 982 O ILE B 17 5.124 0.758 -2.611 1.00 0.00 O ATOM 983 CB ILE B 17 7.991 0.742 -1.229 1.00 0.00 C ATOM 984 CG1 ILE B 17 7.094 1.828 -0.617 1.00 0.00 C ATOM 985 CG2 ILE B 17 8.987 1.341 -2.214 1.00 0.00 C ATOM 986 CD1 ILE B 17 6.590 2.855 -1.612 1.00 0.00 C ATOM 0 H ILE B 17 8.933 -1.075 -2.729 1.00 0.00 H new ATOM 0 HA ILE B 17 6.536 -0.841 -1.153 1.00 0.00 H new ATOM 0 HB ILE B 17 8.555 0.280 -0.419 1.00 0.00 H new ATOM 0 HG12 ILE B 17 6.238 1.350 -0.141 1.00 0.00 H new ATOM 0 HG13 ILE B 17 7.649 2.342 0.168 1.00 0.00 H new ATOM 0 HG21 ILE B 17 9.579 2.107 -1.713 1.00 0.00 H new ATOM 0 HG22 ILE B 17 9.647 0.557 -2.586 1.00 0.00 H new ATOM 0 HG23 ILE B 17 8.448 1.788 -3.050 1.00 0.00 H new ATOM 0 HD11 ILE B 17 5.965 3.584 -1.097 1.00 0.00 H new ATOM 0 HD12 ILE B 17 7.438 3.364 -2.071 1.00 0.00 H new ATOM 0 HD13 ILE B 17 6.004 2.356 -2.384 1.00 0.00 H new ATOM 998 N GLU B 18 6.653 0.306 -4.198 1.00 0.00 N ATOM 999 CA GLU B 18 5.857 0.878 -5.275 1.00 0.00 C ATOM 1000 C GLU B 18 4.796 -0.113 -5.735 1.00 0.00 C ATOM 1001 O GLU B 18 3.686 0.274 -6.103 1.00 0.00 O ATOM 1002 CB GLU B 18 6.752 1.272 -6.450 1.00 0.00 C ATOM 1003 CG GLU B 18 7.016 2.767 -6.540 1.00 0.00 C ATOM 1004 CD GLU B 18 7.932 3.129 -7.692 1.00 0.00 C ATOM 1005 OE1 GLU B 18 8.432 2.204 -8.367 1.00 0.00 O ATOM 1006 OE2 GLU B 18 8.150 4.338 -7.920 1.00 0.00 O ATOM 0 H GLU B 18 7.553 -0.073 -4.493 1.00 0.00 H new ATOM 0 HA GLU B 18 5.361 1.773 -4.898 1.00 0.00 H new ATOM 0 HB2 GLU B 18 7.704 0.748 -6.362 1.00 0.00 H new ATOM 0 HB3 GLU B 18 6.288 0.937 -7.378 1.00 0.00 H new ATOM 0 HG2 GLU B 18 6.068 3.293 -6.655 1.00 0.00 H new ATOM 0 HG3 GLU B 18 7.460 3.111 -5.606 1.00 0.00 H new ATOM 1013 N ARG B 19 5.140 -1.397 -5.700 1.00 0.00 N ATOM 1014 CA ARG B 19 4.213 -2.445 -6.104 1.00 0.00 C ATOM 1015 C ARG B 19 3.133 -2.632 -5.046 1.00 0.00 C ATOM 1016 O ARG B 19 1.960 -2.826 -5.366 1.00 0.00 O ATOM 1017 CB ARG B 19 4.960 -3.761 -6.331 1.00 0.00 C ATOM 1018 CG ARG B 19 5.676 -3.830 -7.669 1.00 0.00 C ATOM 1019 CD ARG B 19 4.713 -4.162 -8.799 1.00 0.00 C ATOM 1020 NE ARG B 19 5.308 -5.067 -9.777 1.00 0.00 N ATOM 1021 CZ ARG B 19 5.499 -6.365 -9.559 1.00 0.00 C ATOM 1022 NH1 ARG B 19 5.143 -6.903 -8.400 1.00 0.00 N ATOM 1023 NH2 ARG B 19 6.046 -7.124 -10.497 1.00 0.00 N ATOM 0 H ARG B 19 6.053 -1.735 -5.396 1.00 0.00 H new ATOM 0 HA ARG B 19 3.741 -2.146 -7.040 1.00 0.00 H new ATOM 0 HB2 ARG B 19 5.688 -3.899 -5.531 1.00 0.00 H new ATOM 0 HB3 ARG B 19 4.252 -4.587 -6.264 1.00 0.00 H new ATOM 0 HG2 ARG B 19 6.162 -2.876 -7.872 1.00 0.00 H new ATOM 0 HG3 ARG B 19 6.461 -4.585 -7.625 1.00 0.00 H new ATOM 0 HD2 ARG B 19 3.812 -4.616 -8.386 1.00 0.00 H new ATOM 0 HD3 ARG B 19 4.407 -3.242 -9.296 1.00 0.00 H new ATOM 0 HE ARG B 19 5.593 -4.683 -10.678 1.00 0.00 H new ATOM 0 HH11 ARG B 19 4.722 -6.321 -7.675 1.00 0.00 H new ATOM 0 HH12 ARG B 19 5.290 -7.899 -8.233 1.00 0.00 H new ATOM 0 HH21 ARG B 19 6.322 -6.713 -11.389 1.00 0.00 H new ATOM 0 HH22 ARG B 19 6.191 -8.119 -10.327 1.00 0.00 H new ATOM 1037 N LEU B 20 3.538 -2.559 -3.781 1.00 0.00 N ATOM 1038 CA LEU B 20 2.603 -2.710 -2.679 1.00 0.00 C ATOM 1039 C LEU B 20 1.627 -1.542 -2.657 1.00 0.00 C ATOM 1040 O LEU B 20 0.432 -1.724 -2.426 1.00 0.00 O ATOM 1041 CB LEU B 20 3.354 -2.796 -1.349 1.00 0.00 C ATOM 1042 CG LEU B 20 2.929 -3.948 -0.435 1.00 0.00 C ATOM 1043 CD1 LEU B 20 1.414 -4.050 -0.371 1.00 0.00 C ATOM 1044 CD2 LEU B 20 3.533 -5.258 -0.918 1.00 0.00 C ATOM 0 H LEU B 20 4.504 -2.397 -3.498 1.00 0.00 H new ATOM 0 HA LEU B 20 2.043 -3.635 -2.821 1.00 0.00 H new ATOM 0 HB2 LEU B 20 4.420 -2.892 -1.557 1.00 0.00 H new ATOM 0 HB3 LEU B 20 3.218 -1.858 -0.812 1.00 0.00 H new ATOM 0 HG LEU B 20 3.300 -3.746 0.570 1.00 0.00 H new ATOM 0 HD11 LEU B 20 1.132 -4.875 0.284 1.00 0.00 H new ATOM 0 HD12 LEU B 20 1.003 -3.119 0.020 1.00 0.00 H new ATOM 0 HD13 LEU B 20 1.019 -4.229 -1.371 1.00 0.00 H new ATOM 0 HD21 LEU B 20 3.222 -6.068 -0.258 1.00 0.00 H new ATOM 0 HD22 LEU B 20 3.191 -5.465 -1.932 1.00 0.00 H new ATOM 0 HD23 LEU B 20 4.620 -5.182 -0.911 1.00 0.00 H new ATOM 1056 N GLN B 21 2.145 -0.342 -2.908 1.00 0.00 N ATOM 1057 CA GLN B 21 1.316 0.857 -2.925 1.00 0.00 C ATOM 1058 C GLN B 21 0.232 0.746 -3.990 1.00 0.00 C ATOM 1059 O GLN B 21 -0.920 1.109 -3.758 1.00 0.00 O ATOM 1060 CB GLN B 21 2.178 2.095 -3.183 1.00 0.00 C ATOM 1061 CG GLN B 21 1.599 3.371 -2.594 1.00 0.00 C ATOM 1062 CD GLN B 21 2.524 4.561 -2.761 1.00 0.00 C ATOM 1063 OE1 GLN B 21 3.135 5.027 -1.799 1.00 0.00 O ATOM 1064 NE2 GLN B 21 2.630 5.061 -3.987 1.00 0.00 N ATOM 0 H GLN B 21 3.133 -0.176 -3.102 1.00 0.00 H new ATOM 0 HA GLN B 21 0.837 0.955 -1.951 1.00 0.00 H new ATOM 0 HB2 GLN B 21 3.171 1.930 -2.766 1.00 0.00 H new ATOM 0 HB3 GLN B 21 2.302 2.224 -4.258 1.00 0.00 H new ATOM 0 HG2 GLN B 21 0.644 3.587 -3.073 1.00 0.00 H new ATOM 0 HG3 GLN B 21 1.397 3.219 -1.534 1.00 0.00 H new ATOM 0 HE21 GLN B 21 2.105 4.643 -4.755 1.00 0.00 H new ATOM 0 HE22 GLN B 21 3.236 5.863 -4.160 1.00 0.00 H new ATOM 1073 N LYS B 22 0.609 0.238 -5.159 1.00 0.00 N ATOM 1074 CA LYS B 22 -0.335 0.074 -6.258 1.00 0.00 C ATOM 1075 C LYS B 22 -1.477 -0.850 -5.850 1.00 0.00 C ATOM 1076 O LYS B 22 -2.637 -0.604 -6.180 1.00 0.00 O ATOM 1077 CB LYS B 22 0.375 -0.485 -7.492 1.00 0.00 C ATOM 1078 CG LYS B 22 -0.105 0.124 -8.798 1.00 0.00 C ATOM 1079 CD LYS B 22 -0.252 -0.929 -9.883 1.00 0.00 C ATOM 1080 CE LYS B 22 1.069 -1.624 -10.169 1.00 0.00 C ATOM 1081 NZ LYS B 22 1.039 -2.367 -11.459 1.00 0.00 N ATOM 0 H LYS B 22 1.560 -0.067 -5.369 1.00 0.00 H new ATOM 0 HA LYS B 22 -0.748 1.053 -6.502 1.00 0.00 H new ATOM 0 HB2 LYS B 22 1.447 -0.313 -7.393 1.00 0.00 H new ATOM 0 HB3 LYS B 22 0.227 -1.564 -7.528 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -1.062 0.620 -8.639 1.00 0.00 H new ATOM 0 HG3 LYS B 22 0.600 0.889 -9.125 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -0.993 -1.667 -9.577 1.00 0.00 H new ATOM 0 HD3 LYS B 22 -0.624 -0.463 -10.795 1.00 0.00 H new ATOM 0 HE2 LYS B 22 1.870 -0.885 -10.195 1.00 0.00 H new ATOM 0 HE3 LYS B 22 1.299 -2.315 -9.358 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 1.959 -2.826 -11.616 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 0.292 -3.090 -11.426 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 0.845 -1.704 -12.237 1.00 0.00 H new ATOM 1095 N GLU B 23 -1.140 -1.915 -5.131 1.00 0.00 N ATOM 1096 CA GLU B 23 -2.137 -2.878 -4.675 1.00 0.00 C ATOM 1097 C GLU B 23 -3.161 -2.216 -3.756 1.00 0.00 C ATOM 1098 O GLU B 23 -4.371 -2.392 -3.927 1.00 0.00 O ATOM 1099 CB GLU B 23 -1.458 -4.040 -3.948 1.00 0.00 C ATOM 1100 CG GLU B 23 -1.236 -5.261 -4.825 1.00 0.00 C ATOM 1101 CD GLU B 23 0.052 -5.989 -4.497 1.00 0.00 C ATOM 1102 OE1 GLU B 23 1.107 -5.324 -4.422 1.00 0.00 O ATOM 1103 OE2 GLU B 23 0.007 -7.223 -4.314 1.00 0.00 O ATOM 0 H GLU B 23 -0.184 -2.134 -4.851 1.00 0.00 H new ATOM 0 HA GLU B 23 -2.660 -3.261 -5.551 1.00 0.00 H new ATOM 0 HB2 GLU B 23 -0.497 -3.703 -3.560 1.00 0.00 H new ATOM 0 HB3 GLU B 23 -2.066 -4.325 -3.090 1.00 0.00 H new ATOM 0 HG2 GLU B 23 -2.076 -5.946 -4.707 1.00 0.00 H new ATOM 0 HG3 GLU B 23 -1.219 -4.954 -5.871 1.00 0.00 H new ATOM 1110 N ILE B 24 -2.675 -1.452 -2.782 1.00 0.00 N ATOM 1111 CA ILE B 24 -3.564 -0.771 -1.847 1.00 0.00 C ATOM 1112 C ILE B 24 -4.512 0.158 -2.607 1.00 0.00 C ATOM 1113 O ILE B 24 -5.678 0.310 -2.243 1.00 0.00 O ATOM 1114 CB ILE B 24 -2.782 0.013 -0.742 1.00 0.00 C ATOM 1115 CG1 ILE B 24 -2.508 1.470 -1.138 1.00 0.00 C ATOM 1116 CG2 ILE B 24 -1.473 -0.687 -0.407 1.00 0.00 C ATOM 1117 CD1 ILE B 24 -3.613 2.415 -0.719 1.00 0.00 C ATOM 0 H ILE B 24 -1.681 -1.290 -2.620 1.00 0.00 H new ATOM 0 HA ILE B 24 -4.147 -1.535 -1.333 1.00 0.00 H new ATOM 0 HB ILE B 24 -3.421 0.027 0.141 1.00 0.00 H new ATOM 0 HG12 ILE B 24 -1.570 1.793 -0.686 1.00 0.00 H new ATOM 0 HG13 ILE B 24 -2.378 1.529 -2.219 1.00 0.00 H new ATOM 0 HG21 ILE B 24 -0.946 -0.124 0.364 1.00 0.00 H new ATOM 0 HG22 ILE B 24 -1.681 -1.693 -0.043 1.00 0.00 H new ATOM 0 HG23 ILE B 24 -0.853 -0.746 -1.301 1.00 0.00 H new ATOM 0 HD11 ILE B 24 -3.360 3.430 -1.027 1.00 0.00 H new ATOM 0 HD12 ILE B 24 -4.548 2.114 -1.192 1.00 0.00 H new ATOM 0 HD13 ILE B 24 -3.728 2.383 0.364 1.00 0.00 H new ATOM 1129 N GLU B 25 -3.995 0.770 -3.670 1.00 0.00 N ATOM 1130 CA GLU B 25 -4.782 1.676 -4.493 1.00 0.00 C ATOM 1131 C GLU B 25 -5.987 0.951 -5.079 1.00 0.00 C ATOM 1132 O GLU B 25 -7.100 1.474 -5.076 1.00 0.00 O ATOM 1133 CB GLU B 25 -3.924 2.259 -5.617 1.00 0.00 C ATOM 1134 CG GLU B 25 -4.460 3.566 -6.177 1.00 0.00 C ATOM 1135 CD GLU B 25 -3.476 4.709 -6.035 1.00 0.00 C ATOM 1136 OE1 GLU B 25 -2.829 4.807 -4.971 1.00 0.00 O ATOM 1137 OE2 GLU B 25 -3.350 5.507 -6.989 1.00 0.00 O ATOM 0 H GLU B 25 -3.030 0.652 -3.980 1.00 0.00 H new ATOM 0 HA GLU B 25 -5.136 2.492 -3.863 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -2.913 2.421 -5.244 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -3.853 1.530 -6.424 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -4.705 3.432 -7.230 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -5.387 3.824 -5.664 1.00 0.00 H new ATOM 1144 N ARG B 26 -5.756 -0.263 -5.573 1.00 0.00 N ATOM 1145 CA ARG B 26 -6.827 -1.063 -6.150 1.00 0.00 C ATOM 1146 C ARG B 26 -7.956 -1.232 -5.140 1.00 0.00 C ATOM 1147 O ARG B 26 -9.125 -1.001 -5.451 1.00 0.00 O ATOM 1148 CB ARG B 26 -6.299 -2.432 -6.581 1.00 0.00 C ATOM 1149 CG ARG B 26 -5.338 -2.371 -7.758 1.00 0.00 C ATOM 1150 CD ARG B 26 -5.144 -3.739 -8.390 1.00 0.00 C ATOM 1151 NE ARG B 26 -3.732 -4.095 -8.501 1.00 0.00 N ATOM 1152 CZ ARG B 26 -3.302 -5.280 -8.922 1.00 0.00 C ATOM 1153 NH1 ARG B 26 -4.173 -6.219 -9.269 1.00 0.00 N ATOM 1154 NH2 ARG B 26 -2.002 -5.528 -8.996 1.00 0.00 N ATOM 0 H ARG B 26 -4.840 -0.711 -5.584 1.00 0.00 H new ATOM 0 HA ARG B 26 -7.212 -0.546 -7.029 1.00 0.00 H new ATOM 0 HB2 ARG B 26 -5.795 -2.900 -5.735 1.00 0.00 H new ATOM 0 HB3 ARG B 26 -7.142 -3.071 -6.844 1.00 0.00 H new ATOM 0 HG2 ARG B 26 -5.720 -1.675 -8.505 1.00 0.00 H new ATOM 0 HG3 ARG B 26 -4.376 -1.984 -7.424 1.00 0.00 H new ATOM 0 HD2 ARG B 26 -5.662 -4.490 -7.794 1.00 0.00 H new ATOM 0 HD3 ARG B 26 -5.599 -3.749 -9.380 1.00 0.00 H new ATOM 0 HE ARG B 26 -3.037 -3.395 -8.241 1.00 0.00 H new ATOM 0 HH11 ARG B 26 -5.174 -6.032 -9.213 1.00 0.00 H new ATOM 0 HH12 ARG B 26 -3.841 -7.128 -9.592 1.00 0.00 H new ATOM 0 HH21 ARG B 26 -1.330 -4.809 -8.730 1.00 0.00 H new ATOM 0 HH22 ARG B 26 -1.674 -6.438 -9.319 1.00 0.00 H new ATOM 1168 N HIS B 27 -7.592 -1.622 -3.923 1.00 0.00 N ATOM 1169 CA HIS B 27 -8.572 -1.806 -2.860 1.00 0.00 C ATOM 1170 C HIS B 27 -9.247 -0.479 -2.528 1.00 0.00 C ATOM 1171 O HIS B 27 -10.379 -0.448 -2.046 1.00 0.00 O ATOM 1172 CB HIS B 27 -7.903 -2.382 -1.611 1.00 0.00 C ATOM 1173 CG HIS B 27 -8.325 -3.784 -1.299 1.00 0.00 C ATOM 1174 ND1 HIS B 27 -9.617 -4.123 -0.958 1.00 0.00 N ATOM 1175 CD2 HIS B 27 -7.617 -4.938 -1.280 1.00 0.00 C ATOM 1176 CE1 HIS B 27 -9.686 -5.425 -0.740 1.00 0.00 C ATOM 1177 NE2 HIS B 27 -8.486 -5.941 -0.929 1.00 0.00 N ATOM 0 H HIS B 27 -6.629 -1.816 -3.649 1.00 0.00 H new ATOM 0 HA HIS B 27 -9.329 -2.509 -3.206 1.00 0.00 H new ATOM 0 HB2 HIS B 27 -6.821 -2.358 -1.744 1.00 0.00 H new ATOM 0 HB3 HIS B 27 -8.133 -1.744 -0.758 1.00 0.00 H new ATOM 0 HD2 HIS B 27 -6.565 -5.049 -1.500 1.00 0.00 H new ATOM 0 HE1 HIS B 27 -10.572 -5.973 -0.456 1.00 0.00 H new ATOM 0 HE2 HIS B 27 -8.243 -6.927 -0.830 1.00 0.00 H new ATOM 1186 N LYS B 28 -8.540 0.618 -2.794 1.00 0.00 N ATOM 1187 CA LYS B 28 -9.064 1.951 -2.529 1.00 0.00 C ATOM 1188 C LYS B 28 -10.083 2.355 -3.589 1.00 0.00 C ATOM 1189 O LYS B 28 -10.963 3.178 -3.337 1.00 0.00 O ATOM 1190 CB LYS B 28 -7.925 2.971 -2.485 1.00 0.00 C ATOM 1191 CG LYS B 28 -8.261 4.225 -1.694 1.00 0.00 C ATOM 1192 CD LYS B 28 -7.951 5.483 -2.488 1.00 0.00 C ATOM 1193 CE LYS B 28 -6.453 5.695 -2.633 1.00 0.00 C ATOM 1194 NZ LYS B 28 -6.138 6.888 -3.467 1.00 0.00 N ATOM 0 H LYS B 28 -7.602 0.607 -3.193 1.00 0.00 H new ATOM 0 HA LYS B 28 -9.562 1.932 -1.560 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -7.044 2.501 -2.048 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -7.662 3.254 -3.504 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -9.317 4.214 -1.424 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -7.694 4.232 -0.763 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -8.407 5.413 -3.476 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -8.395 6.346 -1.992 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -6.006 5.814 -1.646 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -6.003 4.809 -3.082 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -5.106 6.997 -3.541 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -6.542 6.764 -4.417 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -6.545 7.737 -3.026 1.00 0.00 H new ATOM 1208 N GLN B 29 -9.961 1.767 -4.774 1.00 0.00 N ATOM 1209 CA GLN B 29 -10.873 2.062 -5.871 1.00 0.00 C ATOM 1210 C GLN B 29 -12.215 1.377 -5.650 1.00 0.00 C ATOM 1211 O GLN B 29 -13.270 1.953 -5.915 1.00 0.00 O ATOM 1212 CB GLN B 29 -10.269 1.613 -7.202 1.00 0.00 C ATOM 1213 CG GLN B 29 -11.172 1.871 -8.398 1.00 0.00 C ATOM 1214 CD GLN B 29 -10.741 1.101 -9.631 1.00 0.00 C ATOM 1215 OE1 GLN B 29 -9.624 0.590 -9.698 1.00 0.00 O ATOM 1216 NE2 GLN B 29 -11.628 1.016 -10.615 1.00 0.00 N ATOM 0 H GLN B 29 -9.239 1.083 -4.999 1.00 0.00 H new ATOM 0 HA GLN B 29 -11.032 3.140 -5.903 1.00 0.00 H new ATOM 0 HB2 GLN B 29 -9.322 2.130 -7.354 1.00 0.00 H new ATOM 0 HB3 GLN B 29 -10.046 0.547 -7.149 1.00 0.00 H new ATOM 0 HG2 GLN B 29 -12.195 1.596 -8.142 1.00 0.00 H new ATOM 0 HG3 GLN B 29 -11.175 2.938 -8.623 1.00 0.00 H new ATOM 0 HE21 GLN B 29 -12.543 1.455 -10.516 1.00 0.00 H new ATOM 0 HE22 GLN B 29 -11.394 0.511 -11.470 1.00 0.00 H new ATOM 1225 N SER B 30 -12.168 0.143 -5.159 1.00 0.00 N ATOM 1226 CA SER B 30 -13.381 -0.622 -4.898 1.00 0.00 C ATOM 1227 C SER B 30 -14.161 -0.022 -3.733 1.00 0.00 C ATOM 1228 O SER B 30 -15.388 0.075 -3.778 1.00 0.00 O ATOM 1229 CB SER B 30 -13.035 -2.082 -4.599 1.00 0.00 C ATOM 1230 OG SER B 30 -12.233 -2.638 -5.626 1.00 0.00 O ATOM 0 H SER B 30 -11.303 -0.348 -4.934 1.00 0.00 H new ATOM 0 HA SER B 30 -14.006 -0.581 -5.790 1.00 0.00 H new ATOM 0 HB2 SER B 30 -12.508 -2.146 -3.647 1.00 0.00 H new ATOM 0 HB3 SER B 30 -13.952 -2.662 -4.495 1.00 0.00 H new ATOM 0 HG SER B 30 -12.025 -3.571 -5.410 1.00 0.00 H new ATOM 1236 N ILE B 31 -13.442 0.380 -2.689 1.00 0.00 N ATOM 1237 CA ILE B 31 -14.067 0.972 -1.512 1.00 0.00 C ATOM 1238 C ILE B 31 -14.563 2.382 -1.810 1.00 0.00 C ATOM 1239 O ILE B 31 -15.505 2.866 -1.182 1.00 0.00 O ATOM 1240 CB ILE B 31 -13.083 1.007 -0.327 1.00 0.00 C ATOM 1241 CG1 ILE B 31 -13.708 1.682 0.894 1.00 0.00 C ATOM 1242 CG2 ILE B 31 -11.802 1.719 -0.727 1.00 0.00 C ATOM 1243 CD1 ILE B 31 -14.691 0.803 1.631 1.00 0.00 C ATOM 0 H ILE B 31 -12.426 0.306 -2.635 1.00 0.00 H new ATOM 0 HA ILE B 31 -14.920 0.349 -1.243 1.00 0.00 H new ATOM 0 HB ILE B 31 -12.846 -0.022 -0.056 1.00 0.00 H new ATOM 0 HG12 ILE B 31 -12.915 1.981 1.580 1.00 0.00 H new ATOM 0 HG13 ILE B 31 -14.215 2.593 0.576 1.00 0.00 H new ATOM 0 HG21 ILE B 31 -11.116 1.736 0.120 1.00 0.00 H new ATOM 0 HG22 ILE B 31 -11.337 1.191 -1.560 1.00 0.00 H new ATOM 0 HG23 ILE B 31 -12.033 2.741 -1.028 1.00 0.00 H new ATOM 0 HD11 ILE B 31 -15.095 1.346 2.485 1.00 0.00 H new ATOM 0 HD12 ILE B 31 -15.504 0.525 0.960 1.00 0.00 H new ATOM 0 HD13 ILE B 31 -14.184 -0.097 1.980 1.00 0.00 H new