USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=10 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= -2.44 F(o=-7.9!,f=-2.7) USER MOD Set 1.2: B 13 HIS : no HE2:sc= -0.265 K(o=-2.7,f=-4.8) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN :FLIP amide:sc= -0.338 F(o=-1.6,f=-0.34) USER MOD Single : A 22 LYS NZ :NH3+ -157:sc= -0.0297 (180deg=-0.257) USER MOD Single : A 27 HIS : no HD1:sc= -5.07! C(o=-5.1!,f=-5.2!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc=-0.00379 X(o=-0.0038,f=0) USER MOD Single : A 30 SER OG : rot 45:sc= 0.446 USER MOD Single : A 32 LYS NZ :NH3+ -172:sc= -0.384 (180deg=-0.464) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 11 SER OG : rot 180:sc= 0 USER MOD Single : B 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 21 GLN :FLIP amide:sc= -0.334 F(o=-1.6,f=-0.33) USER MOD Single : B 22 LYS NZ :NH3+ -156:sc= -0.0392 (180deg=-0.279) USER MOD Single : B 27 HIS : no HD1:sc= -5.47! C(o=-5.5!,f=-5.3!) USER MOD Single : B 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 29 GLN : amide:sc= -0.014 X(o=-0.014,f=0) USER MOD Single : B 30 SER OG : rot 46:sc= 0.412 USER MOD ----------------------------------------------------------------- ATOM 204 N HIS A 13 -14.123 -3.136 3.337 1.00 0.00 N ATOM 205 CA HIS A 13 -13.189 -2.812 2.266 1.00 0.00 C ATOM 206 C HIS A 13 -12.212 -1.741 2.720 1.00 0.00 C ATOM 207 O HIS A 13 -11.062 -1.722 2.293 1.00 0.00 O ATOM 208 CB HIS A 13 -13.921 -2.310 1.024 1.00 0.00 C ATOM 209 CG HIS A 13 -14.954 -3.243 0.493 1.00 0.00 C ATOM 210 ND1 HIS A 13 -14.895 -4.613 0.636 1.00 0.00 N ATOM 211 CD2 HIS A 13 -16.081 -2.983 -0.197 1.00 0.00 C ATOM 212 CE1 HIS A 13 -15.949 -5.157 0.052 1.00 0.00 C ATOM 213 NE2 HIS A 13 -16.685 -4.188 -0.462 1.00 0.00 N ATOM 0 HA HIS A 13 -12.651 -3.727 2.018 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -14.397 -1.358 1.259 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -13.189 -2.116 0.240 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -16.443 -2.008 -0.488 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -16.170 -6.213 0.003 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -17.559 -4.314 -0.972 1.00 0.00 H new ATOM 222 N ALA A 14 -12.678 -0.846 3.587 1.00 0.00 N ATOM 223 CA ALA A 14 -11.837 0.228 4.095 1.00 0.00 C ATOM 224 C ALA A 14 -10.705 -0.346 4.932 1.00 0.00 C ATOM 225 O ALA A 14 -9.532 -0.084 4.670 1.00 0.00 O ATOM 226 CB ALA A 14 -12.662 1.211 4.912 1.00 0.00 C ATOM 0 H ALA A 14 -13.631 -0.845 3.950 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.407 0.765 3.250 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -12.017 2.007 5.284 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.443 1.640 4.284 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -13.118 0.691 5.754 1.00 0.00 H new ATOM 232 N LYS A 15 -11.064 -1.147 5.927 1.00 0.00 N ATOM 233 CA LYS A 15 -10.067 -1.774 6.783 1.00 0.00 C ATOM 234 C LYS A 15 -9.123 -2.641 5.951 1.00 0.00 C ATOM 235 O LYS A 15 -8.007 -2.941 6.373 1.00 0.00 O ATOM 236 CB LYS A 15 -10.745 -2.621 7.861 1.00 0.00 C ATOM 237 CG LYS A 15 -10.782 -1.954 9.226 1.00 0.00 C ATOM 238 CD LYS A 15 -10.701 -2.977 10.348 1.00 0.00 C ATOM 239 CE LYS A 15 -12.033 -3.676 10.561 1.00 0.00 C ATOM 240 NZ LYS A 15 -12.519 -3.531 11.960 1.00 0.00 N ATOM 0 H LYS A 15 -12.030 -1.376 6.160 1.00 0.00 H new ATOM 0 HA LYS A 15 -9.487 -0.989 7.269 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -11.765 -2.844 7.547 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -10.222 -3.573 7.945 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.953 -1.252 9.312 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -11.701 -1.376 9.325 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.935 -3.716 10.114 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.396 -2.483 11.271 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -12.773 -3.264 9.875 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.930 -4.734 10.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -13.430 -4.022 12.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.825 -3.947 12.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -12.642 -2.522 12.182 1.00 0.00 H new ATOM 254 N GLU A 16 -9.583 -3.040 4.764 1.00 0.00 N ATOM 255 CA GLU A 16 -8.785 -3.872 3.872 1.00 0.00 C ATOM 256 C GLU A 16 -7.711 -3.052 3.160 1.00 0.00 C ATOM 257 O GLU A 16 -6.570 -3.494 3.033 1.00 0.00 O ATOM 258 CB GLU A 16 -9.684 -4.557 2.842 1.00 0.00 C ATOM 259 CG GLU A 16 -9.452 -6.055 2.732 1.00 0.00 C ATOM 260 CD GLU A 16 -10.691 -6.863 3.065 1.00 0.00 C ATOM 261 OE1 GLU A 16 -11.076 -6.899 4.253 1.00 0.00 O ATOM 262 OE2 GLU A 16 -11.278 -7.459 2.137 1.00 0.00 O ATOM 0 H GLU A 16 -10.505 -2.798 4.401 1.00 0.00 H new ATOM 0 HA GLU A 16 -8.289 -4.630 4.478 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -10.726 -4.378 3.106 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.519 -4.100 1.867 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.127 -6.295 1.720 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -8.643 -6.344 3.403 1.00 0.00 H new ATOM 269 N ILE A 17 -8.078 -1.860 2.691 1.00 0.00 N ATOM 270 CA ILE A 17 -7.132 -0.998 1.992 1.00 0.00 C ATOM 271 C ILE A 17 -6.098 -0.425 2.961 1.00 0.00 C ATOM 272 O ILE A 17 -4.967 -0.125 2.575 1.00 0.00 O ATOM 273 CB ILE A 17 -7.866 0.142 1.238 1.00 0.00 C ATOM 274 CG1 ILE A 17 -8.213 1.312 2.169 1.00 0.00 C ATOM 275 CG2 ILE A 17 -9.130 -0.396 0.590 1.00 0.00 C ATOM 276 CD1 ILE A 17 -7.194 2.430 2.141 1.00 0.00 C ATOM 0 H ILE A 17 -9.017 -1.473 2.782 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.609 -1.607 1.255 1.00 0.00 H new ATOM 0 HB ILE A 17 -7.191 0.519 0.470 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -9.187 1.712 1.888 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -8.303 0.939 3.189 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -9.640 0.410 0.063 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -8.870 -1.184 -0.116 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -9.789 -0.801 1.358 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -7.504 3.222 2.822 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.223 2.045 2.451 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.120 2.830 1.130 1.00 0.00 H new ATOM 288 N GLU A 18 -6.494 -0.285 4.223 1.00 0.00 N ATOM 289 CA GLU A 18 -5.603 0.241 5.248 1.00 0.00 C ATOM 290 C GLU A 18 -4.585 -0.815 5.658 1.00 0.00 C ATOM 291 O GLU A 18 -3.414 -0.511 5.884 1.00 0.00 O ATOM 292 CB GLU A 18 -6.404 0.700 6.468 1.00 0.00 C ATOM 293 CG GLU A 18 -5.536 1.108 7.647 1.00 0.00 C ATOM 294 CD GLU A 18 -5.165 -0.066 8.531 1.00 0.00 C ATOM 295 OE1 GLU A 18 -5.962 -0.412 9.427 1.00 0.00 O ATOM 296 OE2 GLU A 18 -4.074 -0.640 8.327 1.00 0.00 O ATOM 0 H GLU A 18 -7.426 -0.529 4.558 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.072 1.099 4.835 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.034 1.542 6.183 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -7.070 -0.105 6.779 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.626 1.581 7.277 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -6.064 1.853 8.242 1.00 0.00 H new ATOM 303 N ARG A 19 -5.040 -2.061 5.744 1.00 0.00 N ATOM 304 CA ARG A 19 -4.169 -3.167 6.116 1.00 0.00 C ATOM 305 C ARG A 19 -3.106 -3.389 5.047 1.00 0.00 C ATOM 306 O ARG A 19 -1.922 -3.546 5.354 1.00 0.00 O ATOM 307 CB ARG A 19 -4.985 -4.446 6.316 1.00 0.00 C ATOM 308 CG ARG A 19 -4.135 -5.663 6.646 1.00 0.00 C ATOM 309 CD ARG A 19 -4.932 -6.951 6.518 1.00 0.00 C ATOM 310 NE ARG A 19 -4.340 -8.040 7.289 1.00 0.00 N ATOM 311 CZ ARG A 19 -3.310 -8.766 6.867 1.00 0.00 C ATOM 312 NH1 ARG A 19 -2.763 -8.519 5.685 1.00 0.00 N ATOM 313 NH2 ARG A 19 -2.827 -9.739 7.627 1.00 0.00 N ATOM 0 H ARG A 19 -6.007 -2.329 5.561 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.676 -2.915 7.055 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.704 -4.287 7.119 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.558 -4.647 5.411 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.274 -5.699 5.978 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.748 -5.573 7.661 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.954 -6.780 6.857 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.989 -7.239 5.468 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.739 -8.256 8.203 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.133 -7.771 5.098 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.972 -9.077 5.362 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.246 -9.931 8.537 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.036 -10.295 7.302 1.00 0.00 H new ATOM 327 N LEU A 20 -3.532 -3.384 3.787 1.00 0.00 N ATOM 328 CA LEU A 20 -2.610 -3.570 2.680 1.00 0.00 C ATOM 329 C LEU A 20 -1.580 -2.450 2.670 1.00 0.00 C ATOM 330 O LEU A 20 -0.388 -2.690 2.485 1.00 0.00 O ATOM 331 CB LEU A 20 -3.371 -3.603 1.353 1.00 0.00 C ATOM 332 CG LEU A 20 -3.006 -4.764 0.426 1.00 0.00 C ATOM 333 CD1 LEU A 20 -1.496 -4.923 0.338 1.00 0.00 C ATOM 334 CD2 LEU A 20 -3.653 -6.053 0.909 1.00 0.00 C ATOM 0 H LEU A 20 -4.505 -3.254 3.512 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.095 -4.523 2.806 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.439 -3.650 1.565 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.191 -2.666 0.825 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.385 -4.541 -0.571 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.256 -5.754 -0.326 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.056 -4.006 -0.054 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.093 -5.123 1.331 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.383 -6.869 0.238 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.304 -6.280 1.916 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.737 -5.935 0.919 1.00 0.00 H new ATOM 346 N GLN A 21 -2.053 -1.224 2.880 1.00 0.00 N ATOM 347 CA GLN A 21 -1.179 -0.058 2.906 1.00 0.00 C ATOM 348 C GLN A 21 -0.145 -0.189 4.015 1.00 0.00 C ATOM 349 O GLN A 21 0.977 0.302 3.893 1.00 0.00 O ATOM 350 CB GLN A 21 -2.000 1.217 3.106 1.00 0.00 C ATOM 351 CG GLN A 21 -2.614 1.754 1.824 1.00 0.00 C ATOM 352 CD GLN A 21 -3.316 3.082 2.026 1.00 0.00 C ATOM 353 OE1 GLN A 21 -4.089 3.185 3.101 1.00 0.00 O flip ATOM 354 NE2 GLN A 21 -3.167 4.005 1.224 1.00 0.00 N flip ATOM 0 H GLN A 21 -3.039 -1.014 3.035 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.660 0.002 1.950 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.796 1.018 3.824 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.362 1.985 3.543 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -1.833 1.871 1.073 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -3.326 1.027 1.434 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -2.563 3.882 0.411 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -3.647 4.892 1.373 1.00 0.00 H new ATOM 363 N LYS A 22 -0.528 -0.857 5.098 1.00 0.00 N ATOM 364 CA LYS A 22 0.370 -1.057 6.227 1.00 0.00 C ATOM 365 C LYS A 22 1.563 -1.908 5.813 1.00 0.00 C ATOM 366 O LYS A 22 2.708 -1.590 6.136 1.00 0.00 O ATOM 367 CB LYS A 22 -0.373 -1.726 7.387 1.00 0.00 C ATOM 368 CG LYS A 22 0.528 -2.088 8.557 1.00 0.00 C ATOM 369 CD LYS A 22 0.931 -0.856 9.351 1.00 0.00 C ATOM 370 CE LYS A 22 2.328 -0.385 8.980 1.00 0.00 C ATOM 371 NZ LYS A 22 3.375 -1.344 9.427 1.00 0.00 N ATOM 0 H LYS A 22 -1.454 -1.268 5.217 1.00 0.00 H new ATOM 0 HA LYS A 22 0.731 -0.083 6.556 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.159 -1.058 7.738 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.862 -2.629 7.022 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.012 -2.791 9.211 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.421 -2.592 8.188 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.215 -0.054 9.168 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.893 -1.081 10.417 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.392 -0.255 7.900 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.513 0.590 9.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.284 -0.847 9.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.106 -1.748 10.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.467 -2.108 8.727 1.00 0.00 H new ATOM 385 N GLU A 23 1.287 -2.989 5.090 1.00 0.00 N ATOM 386 CA GLU A 23 2.340 -3.885 4.625 1.00 0.00 C ATOM 387 C GLU A 23 3.327 -3.144 3.728 1.00 0.00 C ATOM 388 O GLU A 23 4.545 -3.250 3.901 1.00 0.00 O ATOM 389 CB GLU A 23 1.734 -5.070 3.869 1.00 0.00 C ATOM 390 CG GLU A 23 2.234 -6.420 4.352 1.00 0.00 C ATOM 391 CD GLU A 23 1.262 -7.097 5.299 1.00 0.00 C ATOM 392 OE1 GLU A 23 0.253 -6.460 5.670 1.00 0.00 O ATOM 393 OE2 GLU A 23 1.510 -8.264 5.670 1.00 0.00 O ATOM 0 H GLU A 23 0.345 -3.265 4.814 1.00 0.00 H new ATOM 0 HA GLU A 23 2.878 -4.257 5.497 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.649 -5.037 3.969 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.960 -4.967 2.808 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.409 -7.067 3.493 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.193 -6.290 4.853 1.00 0.00 H new ATOM 400 N ILE A 24 2.799 -2.386 2.771 1.00 0.00 N ATOM 401 CA ILE A 24 3.653 -1.629 1.859 1.00 0.00 C ATOM 402 C ILE A 24 4.542 -0.676 2.658 1.00 0.00 C ATOM 403 O ILE A 24 5.701 -0.448 2.312 1.00 0.00 O ATOM 404 CB ILE A 24 2.839 -0.853 0.766 1.00 0.00 C ATOM 405 CG1 ILE A 24 2.564 0.606 1.162 1.00 0.00 C ATOM 406 CG2 ILE A 24 1.527 -1.557 0.454 1.00 0.00 C ATOM 407 CD1 ILE A 24 3.741 1.521 0.900 1.00 0.00 C ATOM 0 H ILE A 24 1.798 -2.280 2.607 1.00 0.00 H new ATOM 0 HA ILE A 24 4.276 -2.345 1.322 1.00 0.00 H new ATOM 0 HB ILE A 24 3.462 -0.843 -0.128 1.00 0.00 H new ATOM 0 HG12 ILE A 24 1.698 0.970 0.609 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.307 0.647 2.220 1.00 0.00 H new ATOM 0 HG21 ILE A 24 0.985 -0.996 -0.307 1.00 0.00 H new ATOM 0 HG22 ILE A 24 1.732 -2.562 0.086 1.00 0.00 H new ATOM 0 HG23 ILE A 24 0.923 -1.618 1.359 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.486 2.537 1.200 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.602 1.179 1.474 1.00 0.00 H new ATOM 0 HD13 ILE A 24 3.984 1.506 -0.163 1.00 0.00 H new ATOM 419 N GLU A 25 3.981 -0.130 3.736 1.00 0.00 N ATOM 420 CA GLU A 25 4.707 0.790 4.599 1.00 0.00 C ATOM 421 C GLU A 25 5.917 0.098 5.210 1.00 0.00 C ATOM 422 O GLU A 25 6.994 0.683 5.311 1.00 0.00 O ATOM 423 CB GLU A 25 3.793 1.321 5.705 1.00 0.00 C ATOM 424 CG GLU A 25 3.049 2.590 5.321 1.00 0.00 C ATOM 425 CD GLU A 25 2.663 3.425 6.526 1.00 0.00 C ATOM 426 OE1 GLU A 25 3.529 3.642 7.401 1.00 0.00 O ATOM 427 OE2 GLU A 25 1.496 3.863 6.596 1.00 0.00 O ATOM 0 H GLU A 25 3.022 -0.312 4.030 1.00 0.00 H new ATOM 0 HA GLU A 25 5.049 1.630 3.995 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.069 0.550 5.968 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.390 1.515 6.596 1.00 0.00 H new ATOM 0 HG2 GLU A 25 3.673 3.186 4.655 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.150 2.326 4.763 1.00 0.00 H new ATOM 434 N ARG A 26 5.733 -1.159 5.606 1.00 0.00 N ATOM 435 CA ARG A 26 6.818 -1.934 6.192 1.00 0.00 C ATOM 436 C ARG A 26 7.998 -1.976 5.231 1.00 0.00 C ATOM 437 O ARG A 26 9.145 -1.724 5.616 1.00 0.00 O ATOM 438 CB ARG A 26 6.348 -3.354 6.514 1.00 0.00 C ATOM 439 CG ARG A 26 7.451 -4.253 7.047 1.00 0.00 C ATOM 440 CD ARG A 26 7.956 -5.210 5.980 1.00 0.00 C ATOM 441 NE ARG A 26 7.289 -6.507 6.048 1.00 0.00 N ATOM 442 CZ ARG A 26 7.630 -7.466 6.902 1.00 0.00 C ATOM 443 NH1 ARG A 26 8.625 -7.272 7.757 1.00 0.00 N ATOM 444 NH2 ARG A 26 6.974 -8.619 6.903 1.00 0.00 N ATOM 0 H ARG A 26 4.847 -1.659 5.531 1.00 0.00 H new ATOM 0 HA ARG A 26 7.131 -1.456 7.121 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.544 -3.304 7.249 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.929 -3.802 5.613 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.277 -3.641 7.408 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.078 -4.821 7.899 1.00 0.00 H new ATOM 0 HD2 ARG A 26 7.796 -4.772 4.995 1.00 0.00 H new ATOM 0 HD3 ARG A 26 9.031 -5.349 6.097 1.00 0.00 H new ATOM 0 HE ARG A 26 6.519 -6.687 5.404 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.130 -6.386 7.760 1.00 0.00 H new ATOM 0 HH12 ARG A 26 8.886 -8.009 8.412 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.207 -8.770 6.248 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.237 -9.355 7.559 1.00 0.00 H new ATOM 458 N HIS A 27 7.706 -2.269 3.967 1.00 0.00 N ATOM 459 CA HIS A 27 8.741 -2.312 2.953 1.00 0.00 C ATOM 460 C HIS A 27 9.307 -0.916 2.741 1.00 0.00 C ATOM 461 O HIS A 27 10.454 -0.756 2.328 1.00 0.00 O ATOM 462 CB HIS A 27 8.182 -2.862 1.638 1.00 0.00 C ATOM 463 CG HIS A 27 8.911 -4.069 1.137 1.00 0.00 C ATOM 464 ND1 HIS A 27 10.050 -3.993 0.362 1.00 0.00 N ATOM 465 CD2 HIS A 27 8.660 -5.389 1.303 1.00 0.00 C ATOM 466 CE1 HIS A 27 10.467 -5.214 0.073 1.00 0.00 C ATOM 467 NE2 HIS A 27 9.640 -6.078 0.633 1.00 0.00 N ATOM 0 H HIS A 27 6.767 -2.478 3.628 1.00 0.00 H new ATOM 0 HA HIS A 27 9.538 -2.975 3.290 1.00 0.00 H new ATOM 0 HB2 HIS A 27 7.131 -3.114 1.777 1.00 0.00 H new ATOM 0 HB3 HIS A 27 8.225 -2.081 0.879 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.841 -5.820 1.859 1.00 0.00 H new ATOM 0 HE1 HIS A 27 11.335 -5.462 -0.520 1.00 0.00 H new ATOM 0 HE2 HIS A 27 9.717 -7.094 0.577 1.00 0.00 H new ATOM 476 N LYS A 28 8.488 0.095 3.032 1.00 0.00 N ATOM 477 CA LYS A 28 8.896 1.484 2.880 1.00 0.00 C ATOM 478 C LYS A 28 9.901 1.876 3.956 1.00 0.00 C ATOM 479 O LYS A 28 10.723 2.771 3.756 1.00 0.00 O ATOM 480 CB LYS A 28 7.678 2.406 2.943 1.00 0.00 C ATOM 481 CG LYS A 28 7.843 3.686 2.141 1.00 0.00 C ATOM 482 CD LYS A 28 7.313 4.892 2.900 1.00 0.00 C ATOM 483 CE LYS A 28 5.817 4.780 3.149 1.00 0.00 C ATOM 484 NZ LYS A 28 5.339 5.795 4.129 1.00 0.00 N ATOM 0 H LYS A 28 7.535 -0.027 3.375 1.00 0.00 H new ATOM 0 HA LYS A 28 9.373 1.591 1.906 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.805 1.867 2.576 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.480 2.662 3.984 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.897 3.837 1.907 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.316 3.592 1.192 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.836 4.982 3.852 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.522 5.800 2.334 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.282 4.904 2.207 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.584 3.781 3.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.315 5.685 4.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.831 5.661 5.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.538 6.749 3.766 1.00 0.00 H new ATOM 498 N GLN A 29 9.834 1.197 5.095 1.00 0.00 N ATOM 499 CA GLN A 29 10.739 1.472 6.200 1.00 0.00 C ATOM 500 C GLN A 29 12.124 0.909 5.906 1.00 0.00 C ATOM 501 O GLN A 29 13.137 1.570 6.135 1.00 0.00 O ATOM 502 CB GLN A 29 10.195 0.874 7.498 1.00 0.00 C ATOM 503 CG GLN A 29 10.696 1.578 8.748 1.00 0.00 C ATOM 504 CD GLN A 29 9.679 1.562 9.873 1.00 0.00 C ATOM 505 OE1 GLN A 29 9.381 2.596 10.472 1.00 0.00 O ATOM 506 NE2 GLN A 29 9.140 0.384 10.167 1.00 0.00 N ATOM 0 H GLN A 29 9.161 0.452 5.276 1.00 0.00 H new ATOM 0 HA GLN A 29 10.817 2.553 6.318 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.106 0.916 7.479 1.00 0.00 H new ATOM 0 HB3 GLN A 29 10.473 -0.179 7.548 1.00 0.00 H new ATOM 0 HG2 GLN A 29 11.615 1.099 9.087 1.00 0.00 H new ATOM 0 HG3 GLN A 29 10.946 2.610 8.504 1.00 0.00 H new ATOM 0 HE21 GLN A 29 9.416 -0.448 9.645 1.00 0.00 H new ATOM 0 HE22 GLN A 29 8.450 0.311 10.915 1.00 0.00 H new ATOM 515 N SER A 30 12.160 -0.318 5.396 1.00 0.00 N ATOM 516 CA SER A 30 13.425 -0.967 5.069 1.00 0.00 C ATOM 517 C SER A 30 14.135 -0.246 3.924 1.00 0.00 C ATOM 518 O SER A 30 15.351 -0.051 3.959 1.00 0.00 O ATOM 519 CB SER A 30 13.190 -2.432 4.696 1.00 0.00 C ATOM 520 OG SER A 30 11.889 -2.620 4.166 1.00 0.00 O ATOM 0 H SER A 30 11.332 -0.881 5.201 1.00 0.00 H new ATOM 0 HA SER A 30 14.063 -0.920 5.951 1.00 0.00 H new ATOM 0 HB2 SER A 30 13.934 -2.748 3.964 1.00 0.00 H new ATOM 0 HB3 SER A 30 13.322 -3.061 5.577 1.00 0.00 H new ATOM 0 HG SER A 30 11.694 -1.910 3.519 1.00 0.00 H new ATOM 526 N ILE A 31 13.369 0.149 2.913 1.00 0.00 N ATOM 527 CA ILE A 31 13.923 0.846 1.756 1.00 0.00 C ATOM 528 C ILE A 31 14.334 2.269 2.122 1.00 0.00 C ATOM 529 O ILE A 31 15.291 2.810 1.568 1.00 0.00 O ATOM 530 CB ILE A 31 12.904 0.878 0.597 1.00 0.00 C ATOM 531 CG1 ILE A 31 13.405 1.719 -0.576 1.00 0.00 C ATOM 532 CG2 ILE A 31 11.577 1.423 1.081 1.00 0.00 C ATOM 533 CD1 ILE A 31 14.470 1.037 -1.388 1.00 0.00 C ATOM 0 H ILE A 31 12.361 -0.001 2.871 1.00 0.00 H new ATOM 0 HA ILE A 31 14.808 0.299 1.432 1.00 0.00 H new ATOM 0 HB ILE A 31 12.775 -0.147 0.248 1.00 0.00 H new ATOM 0 HG12 ILE A 31 12.564 1.962 -1.225 1.00 0.00 H new ATOM 0 HG13 ILE A 31 13.797 2.662 -0.196 1.00 0.00 H new ATOM 0 HG21 ILE A 31 10.867 1.440 0.254 1.00 0.00 H new ATOM 0 HG22 ILE A 31 11.191 0.787 1.877 1.00 0.00 H new ATOM 0 HG23 ILE A 31 11.716 2.435 1.461 1.00 0.00 H new ATOM 0 HD11 ILE A 31 14.780 1.690 -2.204 1.00 0.00 H new ATOM 0 HD12 ILE A 31 15.328 0.818 -0.752 1.00 0.00 H new ATOM 0 HD13 ILE A 31 14.076 0.107 -1.798 1.00 0.00 H new ATOM 545 N LYS A 32 13.608 2.867 3.057 1.00 0.00 N ATOM 546 CA LYS A 32 13.902 4.225 3.495 1.00 0.00 C ATOM 547 C LYS A 32 15.112 4.252 4.424 1.00 0.00 C ATOM 548 O LYS A 32 15.741 5.295 4.606 1.00 0.00 O ATOM 549 CB LYS A 32 12.688 4.829 4.203 1.00 0.00 C ATOM 550 CG LYS A 32 11.625 5.350 3.250 1.00 0.00 C ATOM 551 CD LYS A 32 12.049 6.659 2.603 1.00 0.00 C ATOM 552 CE LYS A 32 11.075 7.084 1.518 1.00 0.00 C ATOM 553 NZ LYS A 32 9.711 7.333 2.060 1.00 0.00 N ATOM 0 H LYS A 32 12.812 2.434 3.526 1.00 0.00 H new ATOM 0 HA LYS A 32 14.134 4.820 2.612 1.00 0.00 H new ATOM 0 HB2 LYS A 32 12.244 4.074 4.852 1.00 0.00 H new ATOM 0 HB3 LYS A 32 13.021 5.645 4.844 1.00 0.00 H new ATOM 0 HG2 LYS A 32 11.432 4.606 2.477 1.00 0.00 H new ATOM 0 HG3 LYS A 32 10.690 5.497 3.791 1.00 0.00 H new ATOM 0 HD2 LYS A 32 12.112 7.438 3.363 1.00 0.00 H new ATOM 0 HD3 LYS A 32 13.046 6.549 2.176 1.00 0.00 H new ATOM 0 HE2 LYS A 32 11.444 7.988 1.034 1.00 0.00 H new ATOM 0 HE3 LYS A 32 11.025 6.310 0.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.048 7.488 1.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.403 6.510 2.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.728 8.176 2.669 1.00 0.00 H new ATOM 567 N LYS A 33 15.433 3.105 5.017 1.00 0.00 N ATOM 568 CA LYS A 33 16.565 3.012 5.932 1.00 0.00 C ATOM 569 C LYS A 33 17.876 2.810 5.179 1.00 0.00 C ATOM 570 O LYS A 33 18.908 3.366 5.558 1.00 0.00 O ATOM 571 CB LYS A 33 16.353 1.867 6.924 1.00 0.00 C ATOM 572 CG LYS A 33 16.606 2.261 8.370 1.00 0.00 C ATOM 573 CD LYS A 33 16.139 1.180 9.332 1.00 0.00 C ATOM 574 CE LYS A 33 17.012 1.126 10.575 1.00 0.00 C ATOM 575 NZ LYS A 33 16.278 0.568 11.745 1.00 0.00 N ATOM 0 H LYS A 33 14.927 2.230 4.880 1.00 0.00 H new ATOM 0 HA LYS A 33 16.629 3.954 6.477 1.00 0.00 H new ATOM 0 HB2 LYS A 33 15.331 1.500 6.830 1.00 0.00 H new ATOM 0 HB3 LYS A 33 17.014 1.041 6.660 1.00 0.00 H new ATOM 0 HG2 LYS A 33 17.670 2.445 8.517 1.00 0.00 H new ATOM 0 HG3 LYS A 33 16.087 3.194 8.590 1.00 0.00 H new ATOM 0 HD2 LYS A 33 15.105 1.370 9.620 1.00 0.00 H new ATOM 0 HD3 LYS A 33 16.158 0.212 8.831 1.00 0.00 H new ATOM 0 HE2 LYS A 33 17.893 0.516 10.374 1.00 0.00 H new ATOM 0 HE3 LYS A 33 17.367 2.129 10.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 16.908 0.548 12.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 15.452 1.164 11.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 15.961 -0.398 11.527 1.00 0.00 H new ATOM 885 N SER B 11 17.202 -0.729 -4.775 1.00 0.00 N ATOM 886 CA SER B 11 16.517 -0.612 -6.049 1.00 0.00 C ATOM 887 C SER B 11 15.417 -1.661 -6.112 1.00 0.00 C ATOM 888 O SER B 11 14.311 -1.401 -6.594 1.00 0.00 O ATOM 889 CB SER B 11 17.497 -0.795 -7.210 1.00 0.00 C ATOM 890 OG SER B 11 17.646 0.406 -7.947 1.00 0.00 O ATOM 0 HA SER B 11 16.081 0.383 -6.136 1.00 0.00 H new ATOM 0 HB2 SER B 11 18.466 -1.111 -6.825 1.00 0.00 H new ATOM 0 HB3 SER B 11 17.141 -1.587 -7.868 1.00 0.00 H new ATOM 0 HG SER B 11 18.278 0.263 -8.682 1.00 0.00 H new ATOM 896 N HIS B 12 15.726 -2.847 -5.590 1.00 0.00 N ATOM 897 CA HIS B 12 14.763 -3.935 -5.559 1.00 0.00 C ATOM 898 C HIS B 12 13.695 -3.649 -4.496 1.00 0.00 C ATOM 899 O HIS B 12 12.506 -3.877 -4.723 1.00 0.00 O ATOM 900 CB HIS B 12 15.501 -5.273 -5.321 1.00 0.00 C ATOM 901 CG HIS B 12 14.864 -6.203 -4.327 1.00 0.00 C ATOM 902 ND1 HIS B 12 15.077 -6.349 -3.000 1.00 0.00 N flip ATOM 903 CD2 HIS B 12 13.890 -7.119 -4.662 1.00 0.00 C flip ATOM 904 CE1 HIS B 12 14.235 -7.341 -2.560 1.00 0.00 C flip ATOM 905 NE2 HIS B 12 13.529 -7.789 -3.581 1.00 0.00 N flip ATOM 0 H HIS B 12 16.634 -3.074 -5.185 1.00 0.00 H new ATOM 0 HA HIS B 12 14.249 -4.016 -6.517 1.00 0.00 H new ATOM 0 HB2 HIS B 12 15.586 -5.794 -6.275 1.00 0.00 H new ATOM 0 HB3 HIS B 12 16.515 -5.053 -4.986 1.00 0.00 H new ATOM 0 HD2 HIS B 12 13.485 -7.266 -5.652 1.00 0.00 H new ATOM 0 HE1 HIS B 12 14.162 -7.697 -1.543 1.00 0.00 H new ATOM 0 HE2 HIS B 12 12.825 -8.526 -3.543 1.00 0.00 H new ATOM 914 N HIS B 13 14.123 -3.136 -3.341 1.00 0.00 N ATOM 915 CA HIS B 13 13.191 -2.812 -2.269 1.00 0.00 C ATOM 916 C HIS B 13 12.213 -1.740 -2.723 1.00 0.00 C ATOM 917 O HIS B 13 11.065 -1.719 -2.293 1.00 0.00 O ATOM 918 CB HIS B 13 13.923 -2.311 -1.028 1.00 0.00 C ATOM 919 CG HIS B 13 14.955 -3.245 -0.499 1.00 0.00 C ATOM 920 ND1 HIS B 13 14.896 -4.615 -0.642 1.00 0.00 N ATOM 921 CD2 HIS B 13 16.083 -2.986 0.192 1.00 0.00 C ATOM 922 CE1 HIS B 13 15.951 -5.160 -0.058 1.00 0.00 C ATOM 923 NE2 HIS B 13 16.687 -4.190 0.455 1.00 0.00 N ATOM 0 H HIS B 13 15.101 -2.939 -3.129 1.00 0.00 H new ATOM 0 HA HIS B 13 12.654 -3.727 -2.020 1.00 0.00 H new ATOM 0 HB2 HIS B 13 14.399 -1.359 -1.262 1.00 0.00 H new ATOM 0 HB3 HIS B 13 13.191 -2.117 -0.244 1.00 0.00 H new ATOM 0 HD1 HIS B 13 14.156 -5.127 -1.122 1.00 0.00 H new ATOM 0 HD2 HIS B 13 16.445 -2.011 0.485 1.00 0.00 H new ATOM 0 HE1 HIS B 13 16.172 -6.216 -0.009 1.00 0.00 H new ATOM 932 N ALA B 14 12.679 -0.848 -3.593 1.00 0.00 N ATOM 933 CA ALA B 14 11.839 0.226 -4.102 1.00 0.00 C ATOM 934 C ALA B 14 10.705 -0.345 -4.935 1.00 0.00 C ATOM 935 O ALA B 14 9.532 -0.083 -4.669 1.00 0.00 O ATOM 936 CB ALA B 14 12.664 1.207 -4.921 1.00 0.00 C ATOM 0 H ALA B 14 13.631 -0.850 -3.958 1.00 0.00 H new ATOM 0 HA ALA B 14 11.411 0.764 -3.256 1.00 0.00 H new ATOM 0 HB1 ALA B 14 12.019 2.003 -5.293 1.00 0.00 H new ATOM 0 HB2 ALA B 14 13.446 1.637 -4.295 1.00 0.00 H new ATOM 0 HB3 ALA B 14 13.119 0.685 -5.763 1.00 0.00 H new ATOM 942 N LYS B 15 11.060 -1.146 -5.934 1.00 0.00 N ATOM 943 CA LYS B 15 10.061 -1.771 -6.787 1.00 0.00 C ATOM 944 C LYS B 15 9.115 -2.634 -5.954 1.00 0.00 C ATOM 945 O LYS B 15 7.996 -2.930 -6.372 1.00 0.00 O ATOM 946 CB LYS B 15 10.735 -2.621 -7.866 1.00 0.00 C ATOM 947 CG LYS B 15 10.775 -1.953 -9.230 1.00 0.00 C ATOM 948 CD LYS B 15 10.696 -2.974 -10.353 1.00 0.00 C ATOM 949 CE LYS B 15 12.030 -3.673 -10.564 1.00 0.00 C ATOM 950 NZ LYS B 15 12.515 -3.531 -11.964 1.00 0.00 N ATOM 0 H LYS B 15 12.025 -1.375 -6.170 1.00 0.00 H new ATOM 0 HA LYS B 15 9.483 -0.985 -7.272 1.00 0.00 H new ATOM 0 HB2 LYS B 15 11.754 -2.850 -7.553 1.00 0.00 H new ATOM 0 HB3 LYS B 15 10.207 -3.571 -7.951 1.00 0.00 H new ATOM 0 HG2 LYS B 15 9.946 -1.251 -9.317 1.00 0.00 H new ATOM 0 HG3 LYS B 15 11.694 -1.375 -9.326 1.00 0.00 H new ATOM 0 HD2 LYS B 15 9.929 -3.713 -10.121 1.00 0.00 H new ATOM 0 HD3 LYS B 15 10.393 -2.479 -11.276 1.00 0.00 H new ATOM 0 HE2 LYS B 15 12.770 -3.258 -9.880 1.00 0.00 H new ATOM 0 HE3 LYS B 15 11.928 -4.731 -10.320 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 13.427 -4.021 -12.067 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 11.821 -3.950 -12.616 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 12.637 -2.523 -12.189 1.00 0.00 H new ATOM 964 N GLU B 16 9.577 -3.038 -4.769 1.00 0.00 N ATOM 965 CA GLU B 16 8.778 -3.868 -3.876 1.00 0.00 C ATOM 966 C GLU B 16 7.708 -3.045 -3.162 1.00 0.00 C ATOM 967 O GLU B 16 6.567 -3.484 -3.032 1.00 0.00 O ATOM 968 CB GLU B 16 9.677 -4.556 -2.848 1.00 0.00 C ATOM 969 CG GLU B 16 9.446 -6.055 -2.744 1.00 0.00 C ATOM 970 CD GLU B 16 10.687 -6.861 -3.074 1.00 0.00 C ATOM 971 OE1 GLU B 16 11.074 -6.896 -4.261 1.00 0.00 O ATOM 972 OE2 GLU B 16 11.273 -7.456 -2.145 1.00 0.00 O ATOM 0 H GLU B 16 10.501 -2.802 -4.409 1.00 0.00 H new ATOM 0 HA GLU B 16 8.278 -4.624 -4.481 1.00 0.00 H new ATOM 0 HB2 GLU B 16 10.719 -4.375 -3.110 1.00 0.00 H new ATOM 0 HB3 GLU B 16 9.511 -4.103 -1.871 1.00 0.00 H new ATOM 0 HG2 GLU B 16 9.117 -6.299 -1.734 1.00 0.00 H new ATOM 0 HG3 GLU B 16 8.640 -6.342 -3.420 1.00 0.00 H new ATOM 979 N ILE B 17 8.079 -1.854 -2.693 1.00 0.00 N ATOM 980 CA ILE B 17 7.139 -0.990 -1.991 1.00 0.00 C ATOM 981 C ILE B 17 6.100 -0.417 -2.956 1.00 0.00 C ATOM 982 O ILE B 17 4.973 -0.116 -2.566 1.00 0.00 O ATOM 983 CB ILE B 17 7.877 0.150 -1.241 1.00 0.00 C ATOM 984 CG1 ILE B 17 8.216 1.322 -2.173 1.00 0.00 C ATOM 985 CG2 ILE B 17 9.147 -0.383 -0.599 1.00 0.00 C ATOM 986 CD1 ILE B 17 7.191 2.435 -2.142 1.00 0.00 C ATOM 0 H ILE B 17 9.019 -1.470 -2.787 1.00 0.00 H new ATOM 0 HA ILE B 17 6.619 -1.598 -1.250 1.00 0.00 H new ATOM 0 HB ILE B 17 7.205 0.523 -0.468 1.00 0.00 H new ATOM 0 HG12 ILE B 17 9.189 1.727 -1.895 1.00 0.00 H new ATOM 0 HG13 ILE B 17 8.306 0.950 -3.194 1.00 0.00 H new ATOM 0 HG21 ILE B 17 9.657 0.426 -0.075 1.00 0.00 H new ATOM 0 HG22 ILE B 17 8.893 -1.171 0.110 1.00 0.00 H new ATOM 0 HG23 ILE B 17 9.803 -0.786 -1.370 1.00 0.00 H new ATOM 0 HD11 ILE B 17 7.495 3.229 -2.824 1.00 0.00 H new ATOM 0 HD12 ILE B 17 6.221 2.045 -2.449 1.00 0.00 H new ATOM 0 HD13 ILE B 17 7.118 2.834 -1.130 1.00 0.00 H new ATOM 998 N GLU B 18 6.491 -0.278 -4.220 1.00 0.00 N ATOM 999 CA GLU B 18 5.598 0.249 -5.243 1.00 0.00 C ATOM 1000 C GLU B 18 4.572 -0.804 -5.646 1.00 0.00 C ATOM 1001 O GLU B 18 3.401 -0.495 -5.865 1.00 0.00 O ATOM 1002 CB GLU B 18 6.395 0.699 -6.468 1.00 0.00 C ATOM 1003 CG GLU B 18 5.524 1.108 -7.645 1.00 0.00 C ATOM 1004 CD GLU B 18 5.155 -0.065 -8.531 1.00 0.00 C ATOM 1005 OE1 GLU B 18 5.954 -0.407 -9.427 1.00 0.00 O ATOM 1006 OE2 GLU B 18 4.065 -0.642 -8.329 1.00 0.00 O ATOM 0 H GLU B 18 7.421 -0.524 -4.559 1.00 0.00 H new ATOM 0 HA GLU B 18 5.074 1.111 -4.830 1.00 0.00 H new ATOM 0 HB2 GLU B 18 7.031 1.539 -6.189 1.00 0.00 H new ATOM 0 HB3 GLU B 18 7.055 -0.111 -6.779 1.00 0.00 H new ATOM 0 HG2 GLU B 18 4.614 1.578 -7.273 1.00 0.00 H new ATOM 0 HG3 GLU B 18 6.049 1.856 -8.239 1.00 0.00 H new ATOM 1013 N ARG B 19 5.021 -2.052 -5.735 1.00 0.00 N ATOM 1014 CA ARG B 19 4.144 -3.156 -6.103 1.00 0.00 C ATOM 1015 C ARG B 19 3.092 -3.385 -5.023 1.00 0.00 C ATOM 1016 O ARG B 19 1.911 -3.572 -5.319 1.00 0.00 O ATOM 1017 CB ARG B 19 4.959 -4.433 -6.320 1.00 0.00 C ATOM 1018 CG ARG B 19 4.109 -5.650 -6.645 1.00 0.00 C ATOM 1019 CD ARG B 19 4.907 -6.937 -6.517 1.00 0.00 C ATOM 1020 NE ARG B 19 4.320 -8.026 -7.291 1.00 0.00 N ATOM 1021 CZ ARG B 19 3.296 -8.761 -6.867 1.00 0.00 C ATOM 1022 NH1 ARG B 19 2.751 -8.522 -5.683 1.00 0.00 N ATOM 1023 NH2 ARG B 19 2.817 -9.735 -7.628 1.00 0.00 N ATOM 0 H ARG B 19 5.988 -2.323 -5.557 1.00 0.00 H new ATOM 0 HA ARG B 19 3.639 -2.898 -7.034 1.00 0.00 H new ATOM 0 HB2 ARG B 19 5.668 -4.268 -7.132 1.00 0.00 H new ATOM 0 HB3 ARG B 19 5.544 -4.638 -5.423 1.00 0.00 H new ATOM 0 HG2 ARG B 19 3.250 -5.685 -5.975 1.00 0.00 H new ATOM 0 HG3 ARG B 19 3.718 -5.562 -7.659 1.00 0.00 H new ATOM 0 HD2 ARG B 19 5.929 -6.764 -6.853 1.00 0.00 H new ATOM 0 HD3 ARG B 19 4.961 -7.227 -5.468 1.00 0.00 H new ATOM 0 HE ARG B 19 4.717 -8.235 -8.207 1.00 0.00 H new ATOM 0 HH11 ARG B 19 3.117 -7.773 -5.095 1.00 0.00 H new ATOM 0 HH12 ARG B 19 1.966 -9.087 -5.360 1.00 0.00 H new ATOM 0 HH21 ARG B 19 3.234 -9.922 -8.540 1.00 0.00 H new ATOM 0 HH22 ARG B 19 2.032 -10.298 -7.301 1.00 0.00 H new ATOM 1037 N LEU B 20 3.529 -3.358 -3.767 1.00 0.00 N ATOM 1038 CA LEU B 20 2.624 -3.553 -2.645 1.00 0.00 C ATOM 1039 C LEU B 20 1.604 -2.421 -2.591 1.00 0.00 C ATOM 1040 O LEU B 20 0.434 -2.637 -2.273 1.00 0.00 O ATOM 1041 CB LEU B 20 3.412 -3.624 -1.335 1.00 0.00 C ATOM 1042 CG LEU B 20 3.040 -4.789 -0.413 1.00 0.00 C ATOM 1043 CD1 LEU B 20 1.530 -4.948 -0.326 1.00 0.00 C ATOM 1044 CD2 LEU B 20 3.686 -6.077 -0.900 1.00 0.00 C ATOM 0 H LEU B 20 4.502 -3.203 -3.504 1.00 0.00 H new ATOM 0 HA LEU B 20 2.093 -4.495 -2.781 1.00 0.00 H new ATOM 0 HB2 LEU B 20 4.474 -3.693 -1.572 1.00 0.00 H new ATOM 0 HB3 LEU B 20 3.267 -2.691 -0.791 1.00 0.00 H new ATOM 0 HG LEU B 20 3.416 -4.569 0.586 1.00 0.00 H new ATOM 0 HD11 LEU B 20 1.289 -5.781 0.334 1.00 0.00 H new ATOM 0 HD12 LEU B 20 1.090 -4.033 0.070 1.00 0.00 H new ATOM 0 HD13 LEU B 20 1.127 -5.144 -1.320 1.00 0.00 H new ATOM 0 HD21 LEU B 20 3.412 -6.896 -0.234 1.00 0.00 H new ATOM 0 HD22 LEU B 20 3.340 -6.299 -1.909 1.00 0.00 H new ATOM 0 HD23 LEU B 20 4.770 -5.961 -0.906 1.00 0.00 H new ATOM 1056 N GLN B 21 2.057 -1.215 -2.920 1.00 0.00 N ATOM 1057 CA GLN B 21 1.186 -0.048 -2.926 1.00 0.00 C ATOM 1058 C GLN B 21 0.146 -0.168 -4.032 1.00 0.00 C ATOM 1059 O GLN B 21 -0.965 0.349 -3.916 1.00 0.00 O ATOM 1060 CB GLN B 21 2.007 1.229 -3.119 1.00 0.00 C ATOM 1061 CG GLN B 21 2.607 1.767 -1.831 1.00 0.00 C ATOM 1062 CD GLN B 21 3.316 3.091 -2.027 1.00 0.00 C ATOM 1063 OE1 GLN B 21 4.099 3.190 -3.095 1.00 0.00 O flip ATOM 1064 NE2 GLN B 21 3.163 4.015 -1.228 1.00 0.00 N flip ATOM 0 H GLN B 21 3.023 -1.022 -3.186 1.00 0.00 H new ATOM 0 HA GLN B 21 0.674 0.004 -1.965 1.00 0.00 H new ATOM 0 HB2 GLN B 21 2.810 1.031 -3.829 1.00 0.00 H new ATOM 0 HB3 GLN B 21 1.372 1.996 -3.562 1.00 0.00 H new ATOM 0 HG2 GLN B 21 1.817 1.888 -1.090 1.00 0.00 H new ATOM 0 HG3 GLN B 21 3.311 1.038 -1.430 1.00 0.00 H new ATOM 0 HE21 GLN B 21 2.551 3.895 -0.421 1.00 0.00 H new ATOM 0 HE22 GLN B 21 3.648 4.901 -1.373 1.00 0.00 H new ATOM 1073 N LYS B 22 0.514 -0.862 -5.104 1.00 0.00 N ATOM 1074 CA LYS B 22 -0.387 -1.061 -6.232 1.00 0.00 C ATOM 1075 C LYS B 22 -1.579 -1.913 -5.816 1.00 0.00 C ATOM 1076 O LYS B 22 -2.727 -1.588 -6.122 1.00 0.00 O ATOM 1077 CB LYS B 22 0.354 -1.727 -7.393 1.00 0.00 C ATOM 1078 CG LYS B 22 -0.547 -2.088 -8.563 1.00 0.00 C ATOM 1079 CD LYS B 22 -0.945 -0.856 -9.359 1.00 0.00 C ATOM 1080 CE LYS B 22 -2.341 -0.381 -8.990 1.00 0.00 C ATOM 1081 NZ LYS B 22 -3.389 -1.344 -9.426 1.00 0.00 N ATOM 0 H LYS B 22 1.430 -1.296 -5.215 1.00 0.00 H new ATOM 0 HA LYS B 22 -0.750 -0.087 -6.559 1.00 0.00 H new ATOM 0 HB2 LYS B 22 1.140 -1.058 -7.743 1.00 0.00 H new ATOM 0 HB3 LYS B 22 0.844 -2.631 -7.030 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -0.033 -2.794 -9.215 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -1.442 -2.589 -8.194 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -0.227 -0.056 -9.176 1.00 0.00 H new ATOM 0 HD3 LYS B 22 -0.906 -1.082 -10.425 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -2.403 -0.241 -7.911 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -2.527 0.590 -9.449 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -4.294 -0.845 -9.538 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -3.114 -1.769 -10.334 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -3.492 -2.092 -8.711 1.00 0.00 H new ATOM 1095 N GLU B 23 -1.300 -3.005 -5.110 1.00 0.00 N ATOM 1096 CA GLU B 23 -2.350 -3.902 -4.645 1.00 0.00 C ATOM 1097 C GLU B 23 -3.330 -3.163 -3.739 1.00 0.00 C ATOM 1098 O GLU B 23 -4.550 -3.273 -3.898 1.00 0.00 O ATOM 1099 CB GLU B 23 -1.741 -5.090 -3.896 1.00 0.00 C ATOM 1100 CG GLU B 23 -2.244 -6.439 -4.383 1.00 0.00 C ATOM 1101 CD GLU B 23 -1.269 -7.120 -5.322 1.00 0.00 C ATOM 1102 OE1 GLU B 23 -0.257 -6.485 -5.690 1.00 0.00 O ATOM 1103 OE2 GLU B 23 -1.514 -8.288 -5.689 1.00 0.00 O ATOM 0 H GLU B 23 -0.356 -3.289 -4.848 1.00 0.00 H new ATOM 0 HA GLU B 23 -2.892 -4.271 -5.516 1.00 0.00 H new ATOM 0 HB2 GLU B 23 -0.656 -5.057 -4.000 1.00 0.00 H new ATOM 0 HB3 GLU B 23 -1.963 -4.991 -2.833 1.00 0.00 H new ATOM 0 HG2 GLU B 23 -2.428 -7.085 -3.525 1.00 0.00 H new ATOM 0 HG3 GLU B 23 -3.199 -6.305 -4.891 1.00 0.00 H new ATOM 1110 N ILE B 24 -2.792 -2.400 -2.791 1.00 0.00 N ATOM 1111 CA ILE B 24 -3.634 -1.640 -1.872 1.00 0.00 C ATOM 1112 C ILE B 24 -4.531 -0.688 -2.665 1.00 0.00 C ATOM 1113 O ILE B 24 -5.694 -0.476 -2.323 1.00 0.00 O ATOM 1114 CB ILE B 24 -2.805 -0.862 -0.790 1.00 0.00 C ATOM 1115 CG1 ILE B 24 -2.549 0.601 -1.184 1.00 0.00 C ATOM 1116 CG2 ILE B 24 -1.483 -1.559 -0.507 1.00 0.00 C ATOM 1117 CD1 ILE B 24 -3.731 1.504 -0.903 1.00 0.00 C ATOM 0 H ILE B 24 -1.789 -2.292 -2.640 1.00 0.00 H new ATOM 0 HA ILE B 24 -4.252 -2.352 -1.325 1.00 0.00 H new ATOM 0 HB ILE B 24 -3.410 -0.860 0.116 1.00 0.00 H new ATOM 0 HG12 ILE B 24 -1.679 0.971 -0.641 1.00 0.00 H new ATOM 0 HG13 ILE B 24 -2.307 0.649 -2.246 1.00 0.00 H new ATOM 0 HG21 ILE B 24 -0.930 -0.998 0.246 1.00 0.00 H new ATOM 0 HG22 ILE B 24 -1.675 -2.567 -0.140 1.00 0.00 H new ATOM 0 HG23 ILE B 24 -0.896 -1.612 -1.424 1.00 0.00 H new ATOM 0 HD11 ILE B 24 -3.489 2.524 -1.202 1.00 0.00 H new ATOM 0 HD12 ILE B 24 -4.597 1.156 -1.466 1.00 0.00 H new ATOM 0 HD13 ILE B 24 -3.959 1.483 0.163 1.00 0.00 H new ATOM 1129 N GLU B 25 -3.970 -0.127 -3.734 1.00 0.00 N ATOM 1130 CA GLU B 25 -4.701 0.795 -4.593 1.00 0.00 C ATOM 1131 C GLU B 25 -5.911 0.103 -5.204 1.00 0.00 C ATOM 1132 O GLU B 25 -6.988 0.688 -5.302 1.00 0.00 O ATOM 1133 CB GLU B 25 -3.790 1.331 -5.699 1.00 0.00 C ATOM 1134 CG GLU B 25 -3.047 2.599 -5.314 1.00 0.00 C ATOM 1135 CD GLU B 25 -2.660 3.436 -6.517 1.00 0.00 C ATOM 1136 OE1 GLU B 25 -3.524 3.655 -7.391 1.00 0.00 O ATOM 1137 OE2 GLU B 25 -1.491 3.874 -6.584 1.00 0.00 O ATOM 0 H GLU B 25 -3.007 -0.297 -4.025 1.00 0.00 H new ATOM 0 HA GLU B 25 -5.044 1.632 -3.986 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -3.065 0.562 -5.966 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -4.389 1.527 -6.588 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -3.672 3.194 -4.648 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -2.149 2.334 -4.756 1.00 0.00 H new ATOM 1144 N ARG B 26 -5.728 -1.153 -5.602 1.00 0.00 N ATOM 1145 CA ARG B 26 -6.813 -1.927 -6.189 1.00 0.00 C ATOM 1146 C ARG B 26 -7.992 -1.971 -5.228 1.00 0.00 C ATOM 1147 O ARG B 26 -9.140 -1.716 -5.611 1.00 0.00 O ATOM 1148 CB ARG B 26 -6.343 -3.347 -6.512 1.00 0.00 C ATOM 1149 CG ARG B 26 -7.447 -4.247 -7.046 1.00 0.00 C ATOM 1150 CD ARG B 26 -7.951 -5.202 -5.978 1.00 0.00 C ATOM 1151 NE ARG B 26 -7.286 -6.500 -6.046 1.00 0.00 N ATOM 1152 CZ ARG B 26 -7.628 -7.460 -6.899 1.00 0.00 C ATOM 1153 NH1 ARG B 26 -8.624 -7.267 -7.753 1.00 0.00 N ATOM 1154 NH2 ARG B 26 -6.975 -8.614 -6.900 1.00 0.00 N ATOM 0 H ARG B 26 -4.842 -1.653 -5.528 1.00 0.00 H new ATOM 0 HA ARG B 26 -7.125 -1.448 -7.117 1.00 0.00 H new ATOM 0 HB2 ARG B 26 -5.540 -3.297 -7.247 1.00 0.00 H new ATOM 0 HB3 ARG B 26 -5.924 -3.796 -5.611 1.00 0.00 H new ATOM 0 HG2 ARG B 26 -8.273 -3.635 -7.408 1.00 0.00 H new ATOM 0 HG3 ARG B 26 -7.074 -4.816 -7.898 1.00 0.00 H new ATOM 0 HD2 ARG B 26 -7.789 -4.763 -4.994 1.00 0.00 H new ATOM 0 HD3 ARG B 26 -9.026 -5.339 -6.093 1.00 0.00 H new ATOM 0 HE ARG B 26 -6.515 -6.680 -5.402 1.00 0.00 H new ATOM 0 HH11 ARG B 26 -9.129 -6.381 -7.756 1.00 0.00 H new ATOM 0 HH12 ARG B 26 -8.885 -8.005 -8.407 1.00 0.00 H new ATOM 0 HH21 ARG B 26 -6.208 -8.767 -6.245 1.00 0.00 H new ATOM 0 HH22 ARG B 26 -7.240 -9.349 -7.556 1.00 0.00 H new ATOM 1168 N HIS B 27 -7.702 -2.270 -3.964 1.00 0.00 N ATOM 1169 CA HIS B 27 -8.736 -2.317 -2.949 1.00 0.00 C ATOM 1170 C HIS B 27 -9.302 -0.921 -2.731 1.00 0.00 C ATOM 1171 O HIS B 27 -10.447 -0.762 -2.314 1.00 0.00 O ATOM 1172 CB HIS B 27 -8.173 -2.873 -1.641 1.00 0.00 C ATOM 1173 CG HIS B 27 -8.906 -4.078 -1.139 1.00 0.00 C ATOM 1174 ND1 HIS B 27 -10.043 -3.999 -0.361 1.00 0.00 N ATOM 1175 CD2 HIS B 27 -8.661 -5.399 -1.311 1.00 0.00 C ATOM 1176 CE1 HIS B 27 -10.464 -5.219 -0.074 1.00 0.00 C ATOM 1177 NE2 HIS B 27 -9.643 -6.085 -0.639 1.00 0.00 N ATOM 0 H HIS B 27 -6.763 -2.481 -3.625 1.00 0.00 H new ATOM 0 HA HIS B 27 -9.536 -2.977 -3.286 1.00 0.00 H new ATOM 0 HB2 HIS B 27 -7.124 -3.130 -1.787 1.00 0.00 H new ATOM 0 HB3 HIS B 27 -8.207 -2.094 -0.880 1.00 0.00 H new ATOM 0 HD2 HIS B 27 -7.846 -5.832 -1.872 1.00 0.00 H new ATOM 0 HE1 HIS B 27 -11.331 -5.465 0.521 1.00 0.00 H new ATOM 0 HE2 HIS B 27 -9.725 -7.100 -0.585 1.00 0.00 H new ATOM 1186 N LYS B 28 -8.483 0.091 -3.022 1.00 0.00 N ATOM 1187 CA LYS B 28 -8.892 1.479 -2.865 1.00 0.00 C ATOM 1188 C LYS B 28 -9.896 1.875 -3.942 1.00 0.00 C ATOM 1189 O LYS B 28 -10.716 2.770 -3.741 1.00 0.00 O ATOM 1190 CB LYS B 28 -7.673 2.402 -2.925 1.00 0.00 C ATOM 1191 CG LYS B 28 -7.842 3.686 -2.131 1.00 0.00 C ATOM 1192 CD LYS B 28 -7.315 4.888 -2.897 1.00 0.00 C ATOM 1193 CE LYS B 28 -5.819 4.777 -3.147 1.00 0.00 C ATOM 1194 NZ LYS B 28 -5.342 5.792 -4.126 1.00 0.00 N ATOM 0 H LYS B 28 -7.531 -0.030 -3.368 1.00 0.00 H new ATOM 0 HA LYS B 28 -9.370 1.583 -1.891 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -6.802 1.865 -2.550 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -7.469 2.653 -3.966 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -8.896 3.835 -1.899 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -7.315 3.599 -1.181 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -7.839 4.972 -3.849 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -7.525 5.799 -2.336 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -5.284 4.901 -2.206 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -5.586 3.779 -3.517 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -4.318 5.682 -4.268 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -5.834 5.658 -5.032 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -5.541 6.746 -3.762 1.00 0.00 H new ATOM 1208 N GLN B 29 -9.827 1.199 -5.082 1.00 0.00 N ATOM 1209 CA GLN B 29 -10.732 1.476 -6.188 1.00 0.00 C ATOM 1210 C GLN B 29 -12.116 0.913 -5.898 1.00 0.00 C ATOM 1211 O GLN B 29 -13.128 1.576 -6.125 1.00 0.00 O ATOM 1212 CB GLN B 29 -10.185 0.880 -7.487 1.00 0.00 C ATOM 1213 CG GLN B 29 -10.691 1.582 -8.737 1.00 0.00 C ATOM 1214 CD GLN B 29 -9.679 1.564 -9.866 1.00 0.00 C ATOM 1215 OE1 GLN B 29 -9.381 2.597 -10.465 1.00 0.00 O ATOM 1216 NE2 GLN B 29 -9.143 0.385 -10.161 1.00 0.00 N ATOM 0 H GLN B 29 -9.153 0.455 -5.264 1.00 0.00 H new ATOM 0 HA GLN B 29 -10.811 2.557 -6.303 1.00 0.00 H new ATOM 0 HB2 GLN B 29 -9.096 0.927 -7.469 1.00 0.00 H new ATOM 0 HB3 GLN B 29 -10.457 -0.174 -7.537 1.00 0.00 H new ATOM 0 HG2 GLN B 29 -11.611 1.103 -9.071 1.00 0.00 H new ATOM 0 HG3 GLN B 29 -10.940 2.615 -8.494 1.00 0.00 H new ATOM 0 HE21 GLN B 29 -9.419 -0.446 -9.638 1.00 0.00 H new ATOM 0 HE22 GLN B 29 -8.455 0.311 -10.910 1.00 0.00 H new ATOM 1225 N SER B 30 -12.154 -0.314 -5.392 1.00 0.00 N ATOM 1226 CA SER B 30 -13.420 -0.964 -5.068 1.00 0.00 C ATOM 1227 C SER B 30 -14.132 -0.242 -3.924 1.00 0.00 C ATOM 1228 O SER B 30 -15.347 -0.045 -3.962 1.00 0.00 O ATOM 1229 CB SER B 30 -13.184 -2.428 -4.694 1.00 0.00 C ATOM 1230 OG SER B 30 -11.885 -2.617 -4.160 1.00 0.00 O ATOM 0 H SER B 30 -11.327 -0.878 -5.197 1.00 0.00 H new ATOM 0 HA SER B 30 -14.057 -0.919 -5.951 1.00 0.00 H new ATOM 0 HB2 SER B 30 -13.930 -2.745 -3.965 1.00 0.00 H new ATOM 0 HB3 SER B 30 -13.313 -3.057 -5.575 1.00 0.00 H new ATOM 0 HG SER B 30 -11.698 -1.917 -3.500 1.00 0.00 H new ATOM 1236 N ILE B 31 -13.368 0.149 -2.909 1.00 0.00 N ATOM 1237 CA ILE B 31 -13.924 0.847 -1.755 1.00 0.00 C ATOM 1238 C ILE B 31 -14.338 2.268 -2.122 1.00 0.00 C ATOM 1239 O ILE B 31 -15.299 2.807 -1.573 1.00 0.00 O ATOM 1240 CB ILE B 31 -12.905 0.883 -0.596 1.00 0.00 C ATOM 1241 CG1 ILE B 31 -13.407 1.722 0.577 1.00 0.00 C ATOM 1242 CG2 ILE B 31 -11.581 1.433 -1.083 1.00 0.00 C ATOM 1243 CD1 ILE B 31 -14.471 1.038 1.389 1.00 0.00 C ATOM 0 H ILE B 31 -12.361 -0.006 -2.862 1.00 0.00 H new ATOM 0 HA ILE B 31 -14.809 0.299 -1.432 1.00 0.00 H new ATOM 0 HB ILE B 31 -12.773 -0.141 -0.246 1.00 0.00 H new ATOM 0 HG12 ILE B 31 -12.566 1.966 1.226 1.00 0.00 H new ATOM 0 HG13 ILE B 31 -13.800 2.665 0.197 1.00 0.00 H new ATOM 0 HG21 ILE B 31 -10.870 1.454 -0.257 1.00 0.00 H new ATOM 0 HG22 ILE B 31 -11.194 0.797 -1.879 1.00 0.00 H new ATOM 0 HG23 ILE B 31 -11.725 2.444 -1.463 1.00 0.00 H new ATOM 0 HD11 ILE B 31 -14.781 1.690 2.205 1.00 0.00 H new ATOM 0 HD12 ILE B 31 -15.329 0.819 0.753 1.00 0.00 H new ATOM 0 HD13 ILE B 31 -14.075 0.108 1.798 1.00 0.00 H new