USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=7 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= -3.42 F(o=-8.8!,f=-6.6) USER MOD Set 1.2: B 13 HIS : no HD1:sc= -3.21 K(o=-6.6,f=-9.6!) USER MOD Single : A 13 HIS : no HD1:sc=-0.000783 X(o=-0.00078,f=-0.11) 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= -4.05! C(o=-4.1!,f=-4.2!) USER MOD Single : A 28 LYS NZ :NH3+ -130:sc= -0.153 (180deg=-0.581) USER MOD Single : A 29 GLN : amide:sc= -0.151 K(o=-0.15,f=-0.77) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00566) 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 : amide:sc= -0.0129 X(o=-0.013,f=0) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 27 HIS : no HD1:sc= -4.16! C(o=-4.2!,f=-4.1!) USER MOD Single : B 28 LYS NZ :NH3+ 156:sc= -0.09 (180deg=-0.478) USER MOD Single : B 29 GLN : amide:sc= -0.168 X(o=-0.17,f=-0.61) USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 204 N HIS A 13 -12.564 -2.952 2.537 1.00 0.00 N ATOM 205 CA HIS A 13 -11.882 -2.060 1.606 1.00 0.00 C ATOM 206 C HIS A 13 -11.453 -0.786 2.319 1.00 0.00 C ATOM 207 O HIS A 13 -10.478 -0.146 1.930 1.00 0.00 O ATOM 208 CB HIS A 13 -12.782 -1.703 0.424 1.00 0.00 C ATOM 209 CG HIS A 13 -13.435 -2.877 -0.228 1.00 0.00 C ATOM 210 ND1 HIS A 13 -12.870 -4.134 -0.270 1.00 0.00 N ATOM 211 CD2 HIS A 13 -14.616 -2.975 -0.876 1.00 0.00 C ATOM 212 CE1 HIS A 13 -13.677 -4.955 -0.918 1.00 0.00 C ATOM 213 NE2 HIS A 13 -14.744 -4.274 -1.296 1.00 0.00 N ATOM 0 HA HIS A 13 -11.003 -2.581 1.228 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.556 -1.015 0.766 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.190 -1.171 -0.321 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -15.328 -2.178 -1.034 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -13.496 -6.003 -1.106 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -15.535 -4.653 -1.816 1.00 0.00 H new ATOM 222 N ALA A 14 -12.192 -0.424 3.364 1.00 0.00 N ATOM 223 CA ALA A 14 -11.887 0.773 4.137 1.00 0.00 C ATOM 224 C ALA A 14 -10.614 0.573 4.944 1.00 0.00 C ATOM 225 O ALA A 14 -9.656 1.335 4.813 1.00 0.00 O ATOM 226 CB ALA A 14 -13.048 1.126 5.055 1.00 0.00 C ATOM 0 H ALA A 14 -13.006 -0.943 3.694 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.732 1.600 3.444 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -12.802 2.022 5.624 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.941 1.309 4.458 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -13.233 0.300 5.741 1.00 0.00 H new ATOM 232 N LYS A 15 -10.603 -0.470 5.766 1.00 0.00 N ATOM 233 CA LYS A 15 -9.435 -0.783 6.575 1.00 0.00 C ATOM 234 C LYS A 15 -8.294 -1.288 5.694 1.00 0.00 C ATOM 235 O LYS A 15 -7.149 -1.378 6.139 1.00 0.00 O ATOM 236 CB LYS A 15 -9.786 -1.830 7.632 1.00 0.00 C ATOM 237 CG LYS A 15 -9.057 -1.631 8.951 1.00 0.00 C ATOM 238 CD LYS A 15 -9.771 -2.333 10.095 1.00 0.00 C ATOM 239 CE LYS A 15 -9.339 -1.783 11.443 1.00 0.00 C ATOM 240 NZ LYS A 15 -10.502 -1.340 12.261 1.00 0.00 N ATOM 0 H LYS A 15 -11.388 -1.110 5.888 1.00 0.00 H new ATOM 0 HA LYS A 15 -9.110 0.128 7.077 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -10.861 -1.805 7.813 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.551 -2.820 7.242 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.040 -2.013 8.867 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.980 -0.566 9.168 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.848 -2.213 9.981 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.563 -3.402 10.054 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.784 -2.548 11.986 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.661 -0.943 11.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.165 -0.971 13.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.018 -0.592 11.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.137 -2.147 12.427 1.00 0.00 H new ATOM 254 N GLU A 16 -8.611 -1.615 4.440 1.00 0.00 N ATOM 255 CA GLU A 16 -7.612 -2.107 3.504 1.00 0.00 C ATOM 256 C GLU A 16 -6.905 -0.950 2.811 1.00 0.00 C ATOM 257 O GLU A 16 -5.725 -1.048 2.480 1.00 0.00 O ATOM 258 CB GLU A 16 -8.261 -3.023 2.465 1.00 0.00 C ATOM 259 CG GLU A 16 -7.274 -3.596 1.461 1.00 0.00 C ATOM 260 CD GLU A 16 -6.606 -4.863 1.957 1.00 0.00 C ATOM 261 OE1 GLU A 16 -6.544 -5.057 3.189 1.00 0.00 O ATOM 262 OE2 GLU A 16 -6.145 -5.661 1.113 1.00 0.00 O ATOM 0 H GLU A 16 -9.553 -1.546 4.054 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.872 -2.678 4.065 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.763 -3.843 2.978 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.029 -2.465 1.930 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -7.793 -3.806 0.526 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.511 -2.850 1.241 1.00 0.00 H new ATOM 269 N ILE A 17 -7.624 0.151 2.598 1.00 0.00 N ATOM 270 CA ILE A 17 -7.039 1.320 1.951 1.00 0.00 C ATOM 271 C ILE A 17 -6.162 2.088 2.933 1.00 0.00 C ATOM 272 O ILE A 17 -5.102 2.597 2.568 1.00 0.00 O ATOM 273 CB ILE A 17 -8.125 2.257 1.378 1.00 0.00 C ATOM 274 CG1 ILE A 17 -7.491 3.510 0.758 1.00 0.00 C ATOM 275 CG2 ILE A 17 -9.136 2.629 2.455 1.00 0.00 C ATOM 276 CD1 ILE A 17 -7.106 4.578 1.763 1.00 0.00 C ATOM 0 H ILE A 17 -8.604 0.256 2.862 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.428 0.963 1.122 1.00 0.00 H new ATOM 0 HB ILE A 17 -8.655 1.725 0.588 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -6.602 3.215 0.201 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -8.190 3.939 0.040 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -9.893 3.289 2.031 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -9.614 1.725 2.833 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -8.626 3.139 3.272 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.666 5.427 1.241 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -7.994 4.905 2.304 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.381 4.170 2.468 1.00 0.00 H new ATOM 288 N GLU A 18 -6.603 2.155 4.184 1.00 0.00 N ATOM 289 CA GLU A 18 -5.848 2.847 5.219 1.00 0.00 C ATOM 290 C GLU A 18 -4.665 2.000 5.671 1.00 0.00 C ATOM 291 O GLU A 18 -3.580 2.518 5.938 1.00 0.00 O ATOM 292 CB GLU A 18 -6.749 3.170 6.413 1.00 0.00 C ATOM 293 CG GLU A 18 -6.663 4.618 6.867 1.00 0.00 C ATOM 294 CD GLU A 18 -5.527 4.856 7.842 1.00 0.00 C ATOM 295 OE1 GLU A 18 -4.415 4.344 7.594 1.00 0.00 O ATOM 296 OE2 GLU A 18 -5.748 5.555 8.852 1.00 0.00 O ATOM 0 H GLU A 18 -7.478 1.739 4.504 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.471 3.781 4.802 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.782 2.941 6.150 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.481 2.520 7.246 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -6.531 5.261 5.997 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -7.605 4.905 7.335 1.00 0.00 H new ATOM 303 N ARG A 19 -4.881 0.690 5.747 1.00 0.00 N ATOM 304 CA ARG A 19 -3.833 -0.233 6.160 1.00 0.00 C ATOM 305 C ARG A 19 -2.797 -0.398 5.056 1.00 0.00 C ATOM 306 O ARG A 19 -1.621 -0.643 5.327 1.00 0.00 O ATOM 307 CB ARG A 19 -4.432 -1.592 6.524 1.00 0.00 C ATOM 308 CG ARG A 19 -3.395 -2.620 6.946 1.00 0.00 C ATOM 309 CD ARG A 19 -3.490 -2.929 8.432 1.00 0.00 C ATOM 310 NE ARG A 19 -2.175 -2.976 9.066 1.00 0.00 N ATOM 311 CZ ARG A 19 -1.970 -3.412 10.304 1.00 0.00 C ATOM 312 NH1 ARG A 19 -2.990 -3.837 11.037 1.00 0.00 N ATOM 313 NH2 ARG A 19 -0.745 -3.424 10.811 1.00 0.00 N ATOM 0 H ARG A 19 -5.772 0.246 5.528 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.341 0.182 7.040 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.150 -1.458 7.334 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.986 -1.977 5.668 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.535 -3.537 6.373 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.397 -2.248 6.714 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.102 -2.171 8.922 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.994 -3.885 8.572 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.369 -2.656 8.528 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.934 -3.830 10.650 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.831 -4.171 11.987 1.00 0.00 H new ATOM 0 HH21 ARG A 19 0.042 -3.098 10.250 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.590 -3.759 11.762 1.00 0.00 H new ATOM 327 N LEU A 20 -3.236 -0.254 3.808 1.00 0.00 N ATOM 328 CA LEU A 20 -2.336 -0.379 2.671 1.00 0.00 C ATOM 329 C LEU A 20 -1.413 0.829 2.602 1.00 0.00 C ATOM 330 O LEU A 20 -0.228 0.700 2.299 1.00 0.00 O ATOM 331 CB LEU A 20 -3.128 -0.509 1.369 1.00 0.00 C ATOM 332 CG LEU A 20 -3.371 -1.945 0.892 1.00 0.00 C ATOM 333 CD1 LEU A 20 -2.130 -2.496 0.208 1.00 0.00 C ATOM 334 CD2 LEU A 20 -3.782 -2.839 2.054 1.00 0.00 C ATOM 0 H LEU A 20 -4.205 -0.052 3.562 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.736 -1.279 2.802 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.093 -0.019 1.499 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.598 0.032 0.585 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.187 -1.930 0.169 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.320 -3.516 -0.124 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.883 -1.874 -0.653 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.296 -2.493 0.910 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.949 -3.853 1.691 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.991 -2.847 2.804 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.701 -2.457 2.500 1.00 0.00 H new ATOM 346 N GLN A 21 -1.966 2.003 2.896 1.00 0.00 N ATOM 347 CA GLN A 21 -1.190 3.236 2.877 1.00 0.00 C ATOM 348 C GLN A 21 -0.067 3.177 3.906 1.00 0.00 C ATOM 349 O GLN A 21 1.083 3.498 3.604 1.00 0.00 O ATOM 350 CB GLN A 21 -2.095 4.438 3.158 1.00 0.00 C ATOM 351 CG GLN A 21 -1.716 5.681 2.371 1.00 0.00 C ATOM 352 CD GLN A 21 -2.299 6.948 2.966 1.00 0.00 C ATOM 353 OE1 GLN A 21 -1.592 7.936 3.166 1.00 0.00 O ATOM 354 NE2 GLN A 21 -3.595 6.924 3.255 1.00 0.00 N ATOM 0 H GLN A 21 -2.946 2.125 3.149 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.750 3.349 1.886 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.125 4.170 2.923 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.060 4.668 4.223 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -0.630 5.767 2.335 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -2.061 5.575 1.343 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -4.143 6.083 3.072 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -4.043 7.746 3.660 1.00 0.00 H new ATOM 363 N LYS A 22 -0.405 2.760 5.123 1.00 0.00 N ATOM 364 CA LYS A 22 0.581 2.655 6.191 1.00 0.00 C ATOM 365 C LYS A 22 1.652 1.629 5.835 1.00 0.00 C ATOM 366 O LYS A 22 2.818 1.778 6.202 1.00 0.00 O ATOM 367 CB LYS A 22 -0.097 2.268 7.506 1.00 0.00 C ATOM 368 CG LYS A 22 0.356 3.102 8.693 1.00 0.00 C ATOM 369 CD LYS A 22 1.584 2.503 9.358 1.00 0.00 C ATOM 370 CE LYS A 22 1.208 1.399 10.332 1.00 0.00 C ATOM 371 NZ LYS A 22 2.302 0.402 10.491 1.00 0.00 N ATOM 0 H LYS A 22 -1.351 2.490 5.392 1.00 0.00 H new ATOM 0 HA LYS A 22 1.057 3.628 6.312 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.176 2.369 7.392 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.104 1.217 7.713 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.578 4.117 8.362 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.454 3.174 9.419 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.254 2.105 8.596 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.131 3.284 9.886 1.00 0.00 H new ATOM 0 HE2 LYS A 22 0.971 1.836 11.302 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.307 0.896 9.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.006 -0.334 11.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.511 -0.034 9.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.155 0.877 10.851 1.00 0.00 H new ATOM 385 N GLU A 23 1.245 0.588 5.116 1.00 0.00 N ATOM 386 CA GLU A 23 2.165 -0.466 4.705 1.00 0.00 C ATOM 387 C GLU A 23 3.186 0.060 3.701 1.00 0.00 C ATOM 388 O GLU A 23 4.351 -0.341 3.719 1.00 0.00 O ATOM 389 CB GLU A 23 1.392 -1.638 4.097 1.00 0.00 C ATOM 390 CG GLU A 23 2.058 -2.986 4.319 1.00 0.00 C ATOM 391 CD GLU A 23 1.924 -3.475 5.749 1.00 0.00 C ATOM 392 OE1 GLU A 23 1.783 -2.626 6.655 1.00 0.00 O ATOM 393 OE2 GLU A 23 1.958 -4.705 5.961 1.00 0.00 O ATOM 0 H GLU A 23 0.283 0.452 4.806 1.00 0.00 H new ATOM 0 HA GLU A 23 2.699 -0.811 5.590 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.390 -1.662 4.525 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.278 -1.471 3.026 1.00 0.00 H new ATOM 0 HG2 GLU A 23 1.617 -3.720 3.645 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.115 -2.912 4.062 1.00 0.00 H new ATOM 400 N ILE A 24 2.746 0.962 2.828 1.00 0.00 N ATOM 401 CA ILE A 24 3.635 1.536 1.824 1.00 0.00 C ATOM 402 C ILE A 24 4.718 2.377 2.501 1.00 0.00 C ATOM 403 O ILE A 24 5.887 2.334 2.117 1.00 0.00 O ATOM 404 CB ILE A 24 2.861 2.373 0.752 1.00 0.00 C ATOM 405 CG1 ILE A 24 2.793 3.866 1.108 1.00 0.00 C ATOM 406 CG2 ILE A 24 1.453 1.827 0.551 1.00 0.00 C ATOM 407 CD1 ILE A 24 4.038 4.629 0.711 1.00 0.00 C ATOM 0 H ILE A 24 1.787 1.309 2.795 1.00 0.00 H new ATOM 0 HA ILE A 24 4.108 0.711 1.292 1.00 0.00 H new ATOM 0 HB ILE A 24 3.422 2.280 -0.178 1.00 0.00 H new ATOM 0 HG12 ILE A 24 1.929 4.312 0.616 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.637 3.970 2.182 1.00 0.00 H new ATOM 0 HG21 ILE A 24 0.934 2.425 -0.199 1.00 0.00 H new ATOM 0 HG22 ILE A 24 1.509 0.792 0.214 1.00 0.00 H new ATOM 0 HG23 ILE A 24 0.907 1.873 1.493 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.927 5.677 0.990 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.902 4.207 1.224 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.183 4.553 -0.367 1.00 0.00 H new ATOM 419 N GLU A 25 4.313 3.134 3.517 1.00 0.00 N ATOM 420 CA GLU A 25 5.238 3.979 4.259 1.00 0.00 C ATOM 421 C GLU A 25 6.345 3.138 4.882 1.00 0.00 C ATOM 422 O GLU A 25 7.518 3.506 4.839 1.00 0.00 O ATOM 423 CB GLU A 25 4.494 4.756 5.347 1.00 0.00 C ATOM 424 CG GLU A 25 5.324 5.861 5.981 1.00 0.00 C ATOM 425 CD GLU A 25 5.033 7.224 5.386 1.00 0.00 C ATOM 426 OE1 GLU A 25 5.019 7.338 4.142 1.00 0.00 O ATOM 427 OE2 GLU A 25 4.818 8.177 6.163 1.00 0.00 O ATOM 0 H GLU A 25 3.348 3.178 3.844 1.00 0.00 H new ATOM 0 HA GLU A 25 5.687 4.689 3.565 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.591 5.191 4.918 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.175 4.061 6.124 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.128 5.888 7.053 1.00 0.00 H new ATOM 0 HG3 GLU A 25 6.382 5.633 5.856 1.00 0.00 H new ATOM 434 N ARG A 26 5.964 1.999 5.453 1.00 0.00 N ATOM 435 CA ARG A 26 6.928 1.101 6.074 1.00 0.00 C ATOM 436 C ARG A 26 8.008 0.718 5.072 1.00 0.00 C ATOM 437 O ARG A 26 9.204 0.837 5.351 1.00 0.00 O ATOM 438 CB ARG A 26 6.227 -0.155 6.597 1.00 0.00 C ATOM 439 CG ARG A 26 7.168 -1.141 7.268 1.00 0.00 C ATOM 440 CD ARG A 26 6.562 -1.714 8.539 1.00 0.00 C ATOM 441 NE ARG A 26 6.722 -0.814 9.677 1.00 0.00 N ATOM 442 CZ ARG A 26 6.605 -1.199 10.944 1.00 0.00 C ATOM 443 NH1 ARG A 26 6.329 -2.463 11.231 1.00 0.00 N ATOM 444 NH2 ARG A 26 6.766 -0.320 11.924 1.00 0.00 N ATOM 0 H ARG A 26 4.997 1.678 5.498 1.00 0.00 H new ATOM 0 HA ARG A 26 7.392 1.617 6.915 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.455 0.139 7.308 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.724 -0.652 5.768 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.400 -1.951 6.577 1.00 0.00 H new ATOM 0 HG3 ARG A 26 8.109 -0.644 7.504 1.00 0.00 H new ATOM 0 HD2 ARG A 26 5.502 -1.910 8.378 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.032 -2.671 8.765 1.00 0.00 H new ATOM 0 HE ARG A 26 6.936 0.166 9.489 1.00 0.00 H new ATOM 0 HH11 ARG A 26 6.206 -3.142 10.479 1.00 0.00 H new ATOM 0 HH12 ARG A 26 6.239 -2.757 12.203 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.980 0.653 11.706 1.00 0.00 H new ATOM 0 HH22 ARG A 26 6.676 -0.617 12.896 1.00 0.00 H new ATOM 458 N HIS A 27 7.580 0.271 3.896 1.00 0.00 N ATOM 459 CA HIS A 27 8.511 -0.114 2.846 1.00 0.00 C ATOM 460 C HIS A 27 9.348 1.084 2.413 1.00 0.00 C ATOM 461 O HIS A 27 10.460 0.929 1.911 1.00 0.00 O ATOM 462 CB HIS A 27 7.757 -0.692 1.647 1.00 0.00 C ATOM 463 CG HIS A 27 7.700 -2.189 1.645 1.00 0.00 C ATOM 464 ND1 HIS A 27 8.819 -2.984 1.785 1.00 0.00 N ATOM 465 CD2 HIS A 27 6.651 -3.036 1.521 1.00 0.00 C ATOM 466 CE1 HIS A 27 8.459 -4.255 1.746 1.00 0.00 C ATOM 467 NE2 HIS A 27 7.151 -4.313 1.587 1.00 0.00 N ATOM 0 H HIS A 27 6.596 0.167 3.648 1.00 0.00 H new ATOM 0 HA HIS A 27 9.177 -0.881 3.241 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.741 -0.297 1.642 1.00 0.00 H new ATOM 0 HB3 HIS A 27 8.236 -0.353 0.728 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.615 -2.759 1.394 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.123 -5.102 1.830 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.600 -5.169 1.523 1.00 0.00 H new ATOM 476 N LYS A 28 8.805 2.283 2.620 1.00 0.00 N ATOM 477 CA LYS A 28 9.501 3.512 2.260 1.00 0.00 C ATOM 478 C LYS A 28 10.627 3.800 3.245 1.00 0.00 C ATOM 479 O LYS A 28 11.641 4.400 2.889 1.00 0.00 O ATOM 480 CB LYS A 28 8.521 4.687 2.233 1.00 0.00 C ATOM 481 CG LYS A 28 9.050 5.902 1.488 1.00 0.00 C ATOM 482 CD LYS A 28 8.660 7.196 2.185 1.00 0.00 C ATOM 483 CE LYS A 28 9.739 7.656 3.151 1.00 0.00 C ATOM 484 NZ LYS A 28 10.990 8.045 2.444 1.00 0.00 N ATOM 0 H LYS A 28 7.885 2.427 3.036 1.00 0.00 H new ATOM 0 HA LYS A 28 9.931 3.383 1.267 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.590 4.363 1.768 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.282 4.974 3.257 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.136 5.840 1.414 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.660 5.904 0.470 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.482 7.972 1.441 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.724 7.052 2.725 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.371 8.503 3.729 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.956 6.857 3.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 11.802 7.569 2.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 10.926 7.762 1.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.117 9.075 2.505 1.00 0.00 H new ATOM 498 N GLN A 29 10.441 3.364 4.487 1.00 0.00 N ATOM 499 CA GLN A 29 11.440 3.571 5.528 1.00 0.00 C ATOM 500 C GLN A 29 12.608 2.608 5.356 1.00 0.00 C ATOM 501 O GLN A 29 13.748 2.933 5.686 1.00 0.00 O ATOM 502 CB GLN A 29 10.812 3.391 6.911 1.00 0.00 C ATOM 503 CG GLN A 29 11.632 4.001 8.036 1.00 0.00 C ATOM 504 CD GLN A 29 10.803 4.883 8.950 1.00 0.00 C ATOM 505 OE1 GLN A 29 9.917 5.606 8.496 1.00 0.00 O ATOM 506 NE2 GLN A 29 11.088 4.826 10.245 1.00 0.00 N ATOM 0 H GLN A 29 9.607 2.865 4.797 1.00 0.00 H new ATOM 0 HA GLN A 29 11.816 4.590 5.440 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.819 3.841 6.911 1.00 0.00 H new ATOM 0 HB3 GLN A 29 10.680 2.327 7.105 1.00 0.00 H new ATOM 0 HG2 GLN A 29 12.088 3.203 8.622 1.00 0.00 H new ATOM 0 HG3 GLN A 29 12.446 4.588 7.610 1.00 0.00 H new ATOM 0 HE21 GLN A 29 11.832 4.212 10.577 1.00 0.00 H new ATOM 0 HE22 GLN A 29 10.563 5.396 10.908 1.00 0.00 H new ATOM 515 N SER A 30 12.317 1.419 4.836 1.00 0.00 N ATOM 516 CA SER A 30 13.348 0.410 4.619 1.00 0.00 C ATOM 517 C SER A 30 14.177 0.738 3.380 1.00 0.00 C ATOM 518 O SER A 30 15.393 0.554 3.370 1.00 0.00 O ATOM 519 CB SER A 30 12.714 -0.974 4.472 1.00 0.00 C ATOM 520 OG SER A 30 12.412 -1.534 5.738 1.00 0.00 O ATOM 0 H SER A 30 11.379 1.132 4.558 1.00 0.00 H new ATOM 0 HA SER A 30 14.008 0.408 5.486 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.803 -0.899 3.878 1.00 0.00 H new ATOM 0 HB3 SER A 30 13.394 -1.633 3.932 1.00 0.00 H new ATOM 0 HG SER A 30 12.006 -2.418 5.616 1.00 0.00 H new ATOM 526 N ILE A 31 13.510 1.228 2.341 1.00 0.00 N ATOM 527 CA ILE A 31 14.182 1.588 1.097 1.00 0.00 C ATOM 528 C ILE A 31 14.937 2.905 1.253 1.00 0.00 C ATOM 529 O ILE A 31 15.949 3.133 0.591 1.00 0.00 O ATOM 530 CB ILE A 31 13.170 1.698 -0.065 1.00 0.00 C ATOM 531 CG1 ILE A 31 13.840 2.190 -1.354 1.00 0.00 C ATOM 532 CG2 ILE A 31 12.026 2.625 0.317 1.00 0.00 C ATOM 533 CD1 ILE A 31 14.587 1.111 -2.103 1.00 0.00 C ATOM 0 H ILE A 31 12.502 1.385 2.335 1.00 0.00 H new ATOM 0 HA ILE A 31 14.896 0.798 0.864 1.00 0.00 H new ATOM 0 HB ILE A 31 12.775 0.700 -0.254 1.00 0.00 H new ATOM 0 HG12 ILE A 31 13.079 2.614 -2.009 1.00 0.00 H new ATOM 0 HG13 ILE A 31 14.533 2.995 -1.108 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.321 2.693 -0.511 1.00 0.00 H new ATOM 0 HG22 ILE A 31 11.516 2.231 1.196 1.00 0.00 H new ATOM 0 HG23 ILE A 31 12.420 3.616 0.540 1.00 0.00 H new ATOM 0 HD11 ILE A 31 15.033 1.535 -3.003 1.00 0.00 H new ATOM 0 HD12 ILE A 31 15.372 0.703 -1.466 1.00 0.00 H new ATOM 0 HD13 ILE A 31 13.895 0.316 -2.381 1.00 0.00 H new ATOM 545 N LYS A 32 14.441 3.767 2.134 1.00 0.00 N ATOM 546 CA LYS A 32 15.073 5.058 2.377 1.00 0.00 C ATOM 547 C LYS A 32 16.273 4.909 3.305 1.00 0.00 C ATOM 548 O LYS A 32 17.268 5.622 3.170 1.00 0.00 O ATOM 549 CB LYS A 32 14.064 6.038 2.980 1.00 0.00 C ATOM 550 CG LYS A 32 14.511 7.489 2.911 1.00 0.00 C ATOM 551 CD LYS A 32 14.099 8.136 1.598 1.00 0.00 C ATOM 552 CE LYS A 32 15.262 8.206 0.623 1.00 0.00 C ATOM 553 NZ LYS A 32 16.231 9.277 0.989 1.00 0.00 N ATOM 0 H LYS A 32 13.604 3.595 2.691 1.00 0.00 H new ATOM 0 HA LYS A 32 15.422 5.450 1.422 1.00 0.00 H new ATOM 0 HB2 LYS A 32 13.113 5.934 2.458 1.00 0.00 H new ATOM 0 HB3 LYS A 32 13.887 5.770 4.022 1.00 0.00 H new ATOM 0 HG2 LYS A 32 14.078 8.044 3.743 1.00 0.00 H new ATOM 0 HG3 LYS A 32 15.594 7.543 3.021 1.00 0.00 H new ATOM 0 HD2 LYS A 32 13.282 7.568 1.152 1.00 0.00 H new ATOM 0 HD3 LYS A 32 13.722 9.141 1.789 1.00 0.00 H new ATOM 0 HE2 LYS A 32 15.775 7.245 0.601 1.00 0.00 H new ATOM 0 HE3 LYS A 32 14.882 8.388 -0.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 16.973 9.337 0.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 15.734 10.188 1.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 16.664 9.054 1.908 1.00 0.00 H new ATOM 567 N LYS A 33 16.175 3.977 4.248 1.00 0.00 N ATOM 568 CA LYS A 33 17.256 3.734 5.196 1.00 0.00 C ATOM 569 C LYS A 33 18.358 2.901 4.553 1.00 0.00 C ATOM 570 O LYS A 33 19.531 3.024 4.906 1.00 0.00 O ATOM 571 CB LYS A 33 16.722 3.026 6.441 1.00 0.00 C ATOM 572 CG LYS A 33 17.813 2.595 7.410 1.00 0.00 C ATOM 573 CD LYS A 33 17.240 1.813 8.581 1.00 0.00 C ATOM 574 CE LYS A 33 18.319 1.026 9.306 1.00 0.00 C ATOM 575 NZ LYS A 33 17.832 -0.311 9.745 1.00 0.00 N ATOM 0 H LYS A 33 15.359 3.379 4.376 1.00 0.00 H new ATOM 0 HA LYS A 33 17.675 4.696 5.490 1.00 0.00 H new ATOM 0 HB2 LYS A 33 16.030 3.690 6.958 1.00 0.00 H new ATOM 0 HB3 LYS A 33 16.153 2.149 6.134 1.00 0.00 H new ATOM 0 HG2 LYS A 33 18.546 1.982 6.885 1.00 0.00 H new ATOM 0 HG3 LYS A 33 18.340 3.474 7.781 1.00 0.00 H new ATOM 0 HD2 LYS A 33 16.759 2.499 9.278 1.00 0.00 H new ATOM 0 HD3 LYS A 33 16.469 1.131 8.222 1.00 0.00 H new ATOM 0 HE2 LYS A 33 19.180 0.901 8.649 1.00 0.00 H new ATOM 0 HE3 LYS A 33 18.659 1.591 10.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 18.598 -0.816 10.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 17.026 -0.192 10.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 17.531 -0.861 8.915 1.00 0.00 H new ATOM 885 N SER B 11 16.429 -2.580 -4.565 1.00 0.00 N ATOM 886 CA SER B 11 15.632 -2.305 -5.754 1.00 0.00 C ATOM 887 C SER B 11 14.207 -2.824 -5.584 1.00 0.00 C ATOM 888 O SER B 11 13.276 -2.329 -6.220 1.00 0.00 O ATOM 889 CB SER B 11 16.276 -2.945 -6.985 1.00 0.00 C ATOM 890 OG SER B 11 17.227 -2.075 -7.573 1.00 0.00 O ATOM 0 HA SER B 11 15.593 -1.225 -5.894 1.00 0.00 H new ATOM 0 HB2 SER B 11 16.760 -3.880 -6.702 1.00 0.00 H new ATOM 0 HB3 SER B 11 15.505 -3.193 -7.715 1.00 0.00 H new ATOM 0 HG SER B 11 17.626 -2.508 -8.357 1.00 0.00 H new ATOM 896 N HIS B 12 14.043 -3.822 -4.721 1.00 0.00 N ATOM 897 CA HIS B 12 12.732 -4.404 -4.472 1.00 0.00 C ATOM 898 C HIS B 12 11.914 -3.504 -3.541 1.00 0.00 C ATOM 899 O HIS B 12 10.716 -3.315 -3.751 1.00 0.00 O ATOM 900 CB HIS B 12 12.898 -5.842 -3.923 1.00 0.00 C ATOM 901 CG HIS B 12 12.147 -6.156 -2.657 1.00 0.00 C ATOM 902 ND1 HIS B 12 12.593 -6.378 -1.400 1.00 0.00 N flip ATOM 903 CD2 HIS B 12 10.774 -6.273 -2.603 1.00 0.00 C flip ATOM 904 CE1 HIS B 12 11.492 -6.623 -0.616 1.00 0.00 C flip ATOM 905 NE2 HIS B 12 10.408 -6.553 -1.364 1.00 0.00 N flip ATOM 0 H HIS B 12 14.801 -4.243 -4.184 1.00 0.00 H new ATOM 0 HA HIS B 12 12.173 -4.473 -5.405 1.00 0.00 H new ATOM 0 HB2 HIS B 12 12.579 -6.543 -4.694 1.00 0.00 H new ATOM 0 HB3 HIS B 12 13.958 -6.022 -3.747 1.00 0.00 H new ATOM 0 HD2 HIS B 12 10.103 -6.155 -3.441 1.00 0.00 H new ATOM 0 HE1 HIS B 12 11.511 -6.838 0.442 1.00 0.00 H new ATOM 0 HE2 HIS B 12 9.450 -6.691 -1.041 1.00 0.00 H new ATOM 914 N HIS B 13 12.564 -2.944 -2.524 1.00 0.00 N ATOM 915 CA HIS B 13 11.876 -2.059 -1.590 1.00 0.00 C ATOM 916 C HIS B 13 11.451 -0.778 -2.296 1.00 0.00 C ATOM 917 O HIS B 13 10.474 -0.140 -1.910 1.00 0.00 O ATOM 918 CB HIS B 13 12.765 -1.711 -0.396 1.00 0.00 C ATOM 919 CG HIS B 13 13.423 -2.889 0.245 1.00 0.00 C ATOM 920 ND1 HIS B 13 12.864 -4.149 0.278 1.00 0.00 N ATOM 921 CD2 HIS B 13 14.607 -2.986 0.889 1.00 0.00 C ATOM 922 CE1 HIS B 13 13.677 -4.971 0.920 1.00 0.00 C ATOM 923 NE2 HIS B 13 14.742 -4.289 1.299 1.00 0.00 N ATOM 0 H HIS B 13 13.555 -3.085 -2.327 1.00 0.00 H new ATOM 0 HA HIS B 13 10.995 -2.585 -1.223 1.00 0.00 H new ATOM 0 HB2 HIS B 13 13.535 -1.013 -0.723 1.00 0.00 H new ATOM 0 HB3 HIS B 13 12.163 -1.194 0.352 1.00 0.00 H new ATOM 0 HD2 HIS B 13 15.315 -2.187 1.051 1.00 0.00 H new ATOM 0 HE1 HIS B 13 13.500 -6.021 1.103 1.00 0.00 H new ATOM 0 HE2 HIS B 13 15.537 -4.669 1.813 1.00 0.00 H new ATOM 932 N ALA B 14 12.195 -0.410 -3.338 1.00 0.00 N ATOM 933 CA ALA B 14 11.893 0.793 -4.103 1.00 0.00 C ATOM 934 C ALA B 14 10.626 0.595 -4.921 1.00 0.00 C ATOM 935 O ALA B 14 9.670 1.360 -4.799 1.00 0.00 O ATOM 936 CB ALA B 14 13.062 1.153 -5.008 1.00 0.00 C ATOM 0 H ALA B 14 13.009 -0.928 -3.669 1.00 0.00 H new ATOM 0 HA ALA B 14 11.730 1.616 -3.407 1.00 0.00 H new ATOM 0 HB1 ALA B 14 12.821 2.054 -5.573 1.00 0.00 H new ATOM 0 HB2 ALA B 14 13.950 1.332 -4.402 1.00 0.00 H new ATOM 0 HB3 ALA B 14 13.254 0.332 -5.699 1.00 0.00 H new ATOM 942 N LYS B 15 10.618 -0.449 -5.741 1.00 0.00 N ATOM 943 CA LYS B 15 9.455 -0.758 -6.561 1.00 0.00 C ATOM 944 C LYS B 15 8.307 -1.267 -5.690 1.00 0.00 C ATOM 945 O LYS B 15 7.165 -1.349 -6.141 1.00 0.00 O ATOM 946 CB LYS B 15 9.811 -1.802 -7.621 1.00 0.00 C ATOM 947 CG LYS B 15 9.074 -1.608 -8.936 1.00 0.00 C ATOM 948 CD LYS B 15 9.783 -2.313 -10.081 1.00 0.00 C ATOM 949 CE LYS B 15 9.347 -1.762 -11.429 1.00 0.00 C ATOM 950 NZ LYS B 15 10.507 -1.319 -12.250 1.00 0.00 N ATOM 0 H LYS B 15 11.401 -1.093 -5.855 1.00 0.00 H new ATOM 0 HA LYS B 15 9.136 0.156 -7.062 1.00 0.00 H new ATOM 0 HB2 LYS B 15 10.884 -1.768 -7.807 1.00 0.00 H new ATOM 0 HB3 LYS B 15 9.587 -2.795 -7.231 1.00 0.00 H new ATOM 0 HG2 LYS B 15 8.058 -1.991 -8.845 1.00 0.00 H new ATOM 0 HG3 LYS B 15 8.995 -0.543 -9.156 1.00 0.00 H new ATOM 0 HD2 LYS B 15 10.861 -2.196 -9.970 1.00 0.00 H new ATOM 0 HD3 LYS B 15 9.572 -3.382 -10.038 1.00 0.00 H new ATOM 0 HE2 LYS B 15 8.790 -2.527 -11.971 1.00 0.00 H new ATOM 0 HE3 LYS B 15 8.669 -0.922 -11.276 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 10.167 -0.950 -13.161 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 11.024 -0.571 -11.745 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 11.141 -2.126 -12.418 1.00 0.00 H new ATOM 964 N GLU B 16 8.617 -1.605 -4.436 1.00 0.00 N ATOM 965 CA GLU B 16 7.612 -2.101 -3.509 1.00 0.00 C ATOM 966 C GLU B 16 6.900 -0.946 -2.814 1.00 0.00 C ATOM 967 O GLU B 16 5.721 -1.047 -2.487 1.00 0.00 O ATOM 968 CB GLU B 16 8.255 -3.021 -2.470 1.00 0.00 C ATOM 969 CG GLU B 16 7.264 -3.597 -1.471 1.00 0.00 C ATOM 970 CD GLU B 16 6.599 -4.862 -1.974 1.00 0.00 C ATOM 971 OE1 GLU B 16 6.541 -5.052 -3.207 1.00 0.00 O ATOM 972 OE2 GLU B 16 6.137 -5.663 -1.136 1.00 0.00 O ATOM 0 H GLU B 16 9.557 -1.542 -4.045 1.00 0.00 H new ATOM 0 HA GLU B 16 6.876 -2.669 -4.078 1.00 0.00 H new ATOM 0 HB2 GLU B 16 8.758 -3.840 -2.984 1.00 0.00 H new ATOM 0 HB3 GLU B 16 9.021 -2.465 -1.930 1.00 0.00 H new ATOM 0 HG2 GLU B 16 7.780 -3.810 -0.535 1.00 0.00 H new ATOM 0 HG3 GLU B 16 6.500 -2.851 -1.252 1.00 0.00 H new ATOM 979 N ILE B 17 7.618 0.154 -2.596 1.00 0.00 N ATOM 980 CA ILE B 17 7.033 1.322 -1.947 1.00 0.00 C ATOM 981 C ILE B 17 6.156 2.090 -2.928 1.00 0.00 C ATOM 982 O ILE B 17 5.093 2.596 -2.563 1.00 0.00 O ATOM 983 CB ILE B 17 8.119 2.258 -1.375 1.00 0.00 C ATOM 984 CG1 ILE B 17 7.485 3.511 -0.753 1.00 0.00 C ATOM 985 CG2 ILE B 17 9.127 2.631 -2.454 1.00 0.00 C ATOM 986 CD1 ILE B 17 7.098 4.580 -1.757 1.00 0.00 C ATOM 0 H ILE B 17 8.598 0.260 -2.857 1.00 0.00 H new ATOM 0 HA ILE B 17 6.422 0.964 -1.118 1.00 0.00 H new ATOM 0 HB ILE B 17 8.651 1.726 -0.586 1.00 0.00 H new ATOM 0 HG12 ILE B 17 6.597 3.215 -0.195 1.00 0.00 H new ATOM 0 HG13 ILE B 17 8.185 3.940 -0.035 1.00 0.00 H new ATOM 0 HG21 ILE B 17 9.885 3.291 -2.032 1.00 0.00 H new ATOM 0 HG22 ILE B 17 9.604 1.728 -2.834 1.00 0.00 H new ATOM 0 HG23 ILE B 17 8.615 3.142 -3.270 1.00 0.00 H new ATOM 0 HD11 ILE B 17 6.658 5.429 -1.233 1.00 0.00 H new ATOM 0 HD12 ILE B 17 7.985 4.908 -2.299 1.00 0.00 H new ATOM 0 HD13 ILE B 17 6.372 4.172 -2.461 1.00 0.00 H new ATOM 998 N GLU B 18 6.599 2.162 -4.179 1.00 0.00 N ATOM 999 CA GLU B 18 5.845 2.858 -5.212 1.00 0.00 C ATOM 1000 C GLU B 18 4.662 2.010 -5.667 1.00 0.00 C ATOM 1001 O GLU B 18 3.576 2.530 -5.934 1.00 0.00 O ATOM 1002 CB GLU B 18 6.747 3.182 -6.405 1.00 0.00 C ATOM 1003 CG GLU B 18 6.663 4.631 -6.856 1.00 0.00 C ATOM 1004 CD GLU B 18 5.527 4.873 -7.832 1.00 0.00 C ATOM 1005 OE1 GLU B 18 4.415 4.360 -7.586 1.00 0.00 O ATOM 1006 OE2 GLU B 18 5.751 5.574 -8.840 1.00 0.00 O ATOM 0 H GLU B 18 7.474 1.748 -4.500 1.00 0.00 H new ATOM 0 HA GLU B 18 5.469 3.792 -4.794 1.00 0.00 H new ATOM 0 HB2 GLU B 18 7.779 2.951 -6.142 1.00 0.00 H new ATOM 0 HB3 GLU B 18 6.478 2.534 -7.239 1.00 0.00 H new ATOM 0 HG2 GLU B 18 6.531 5.272 -5.984 1.00 0.00 H new ATOM 0 HG3 GLU B 18 7.605 4.918 -7.323 1.00 0.00 H new ATOM 1013 N ARG B 19 4.879 0.702 -5.746 1.00 0.00 N ATOM 1014 CA ARG B 19 3.831 -0.221 -6.161 1.00 0.00 C ATOM 1015 C ARG B 19 2.794 -0.389 -5.058 1.00 0.00 C ATOM 1016 O ARG B 19 1.619 -0.634 -5.330 1.00 0.00 O ATOM 1017 CB ARG B 19 4.431 -1.580 -6.528 1.00 0.00 C ATOM 1018 CG ARG B 19 3.395 -2.608 -6.952 1.00 0.00 C ATOM 1019 CD ARG B 19 3.490 -2.915 -8.437 1.00 0.00 C ATOM 1020 NE ARG B 19 2.176 -2.961 -9.072 1.00 0.00 N ATOM 1021 CZ ARG B 19 1.973 -3.394 -10.312 1.00 0.00 C ATOM 1022 NH1 ARG B 19 2.994 -3.817 -11.045 1.00 0.00 N ATOM 1023 NH2 ARG B 19 0.748 -3.404 -10.820 1.00 0.00 N ATOM 0 H ARG B 19 5.771 0.258 -5.528 1.00 0.00 H new ATOM 0 HA ARG B 19 3.339 0.196 -7.040 1.00 0.00 H new ATOM 0 HB2 ARG B 19 5.148 -1.444 -7.337 1.00 0.00 H new ATOM 0 HB3 ARG B 19 4.985 -1.966 -5.672 1.00 0.00 H new ATOM 0 HG2 ARG B 19 3.536 -3.525 -6.380 1.00 0.00 H new ATOM 0 HG3 ARG B 19 2.397 -2.237 -6.719 1.00 0.00 H new ATOM 0 HD2 ARG B 19 4.102 -2.157 -8.925 1.00 0.00 H new ATOM 0 HD3 ARG B 19 3.994 -3.871 -8.578 1.00 0.00 H new ATOM 0 HE ARG B 19 1.370 -2.643 -8.534 1.00 0.00 H new ATOM 0 HH11 ARG B 19 3.937 -3.810 -10.657 1.00 0.00 H new ATOM 0 HH12 ARG B 19 2.836 -4.149 -11.996 1.00 0.00 H new ATOM 0 HH21 ARG B 19 -0.039 -3.079 -10.259 1.00 0.00 H new ATOM 0 HH22 ARG B 19 0.593 -3.736 -11.772 1.00 0.00 H new ATOM 1037 N LEU B 20 3.232 -0.247 -3.811 1.00 0.00 N ATOM 1038 CA LEU B 20 2.333 -0.374 -2.673 1.00 0.00 C ATOM 1039 C LEU B 20 1.409 0.834 -2.602 1.00 0.00 C ATOM 1040 O LEU B 20 0.225 0.705 -2.296 1.00 0.00 O ATOM 1041 CB LEU B 20 3.125 -0.508 -1.371 1.00 0.00 C ATOM 1042 CG LEU B 20 3.367 -1.944 -0.896 1.00 0.00 C ATOM 1043 CD1 LEU B 20 2.124 -2.496 -0.215 1.00 0.00 C ATOM 1044 CD2 LEU B 20 3.776 -2.836 -2.061 1.00 0.00 C ATOM 0 H LEU B 20 4.201 -0.045 -3.565 1.00 0.00 H new ATOM 0 HA LEU B 20 1.733 -1.274 -2.805 1.00 0.00 H new ATOM 0 HB2 LEU B 20 4.090 -0.018 -1.500 1.00 0.00 H new ATOM 0 HB3 LEU B 20 2.596 0.032 -0.586 1.00 0.00 H new ATOM 0 HG LEU B 20 4.182 -1.931 -0.173 1.00 0.00 H new ATOM 0 HD11 LEU B 20 2.314 -3.517 0.116 1.00 0.00 H new ATOM 0 HD12 LEU B 20 1.875 -1.876 0.646 1.00 0.00 H new ATOM 0 HD13 LEU B 20 1.291 -2.491 -0.918 1.00 0.00 H new ATOM 0 HD21 LEU B 20 3.943 -3.851 -1.701 1.00 0.00 H new ATOM 0 HD22 LEU B 20 2.984 -2.842 -2.810 1.00 0.00 H new ATOM 0 HD23 LEU B 20 4.694 -2.454 -2.507 1.00 0.00 H new ATOM 1056 N GLN B 21 1.961 2.008 -2.895 1.00 0.00 N ATOM 1057 CA GLN B 21 1.188 3.241 -2.873 1.00 0.00 C ATOM 1058 C GLN B 21 0.064 3.185 -3.903 1.00 0.00 C ATOM 1059 O GLN B 21 -1.086 3.507 -3.601 1.00 0.00 O ATOM 1060 CB GLN B 21 2.092 4.443 -3.150 1.00 0.00 C ATOM 1061 CG GLN B 21 1.714 5.685 -2.361 1.00 0.00 C ATOM 1062 CD GLN B 21 2.298 6.952 -2.953 1.00 0.00 C ATOM 1063 OE1 GLN B 21 1.591 7.941 -3.151 1.00 0.00 O ATOM 1064 NE2 GLN B 21 3.593 6.929 -3.241 1.00 0.00 N ATOM 0 H GLN B 21 2.941 2.129 -3.150 1.00 0.00 H new ATOM 0 HA GLN B 21 0.749 3.352 -1.881 1.00 0.00 H new ATOM 0 HB2 GLN B 21 3.122 4.174 -2.916 1.00 0.00 H new ATOM 0 HB3 GLN B 21 2.058 4.675 -4.214 1.00 0.00 H new ATOM 0 HG2 GLN B 21 0.628 5.772 -2.326 1.00 0.00 H new ATOM 0 HG3 GLN B 21 2.059 5.576 -1.333 1.00 0.00 H new ATOM 0 HE21 GLN B 21 4.141 6.088 -3.060 1.00 0.00 H new ATOM 0 HE22 GLN B 21 4.041 7.753 -3.643 1.00 0.00 H new ATOM 1073 N LYS B 22 0.403 2.769 -5.120 1.00 0.00 N ATOM 1074 CA LYS B 22 -0.583 2.667 -6.188 1.00 0.00 C ATOM 1075 C LYS B 22 -1.653 1.639 -5.835 1.00 0.00 C ATOM 1076 O LYS B 22 -2.819 1.787 -6.204 1.00 0.00 O ATOM 1077 CB LYS B 22 0.098 2.282 -7.504 1.00 0.00 C ATOM 1078 CG LYS B 22 -0.354 3.119 -8.689 1.00 0.00 C ATOM 1079 CD LYS B 22 -1.582 2.521 -9.357 1.00 0.00 C ATOM 1080 CE LYS B 22 -1.206 1.420 -10.334 1.00 0.00 C ATOM 1081 NZ LYS B 22 -2.299 0.421 -10.495 1.00 0.00 N ATOM 0 H LYS B 22 1.349 2.498 -5.389 1.00 0.00 H new ATOM 0 HA LYS B 22 -1.060 3.640 -6.307 1.00 0.00 H new ATOM 0 HB2 LYS B 22 1.177 2.383 -7.388 1.00 0.00 H new ATOM 0 HB3 LYS B 22 -0.103 1.231 -7.714 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -0.577 4.133 -8.356 1.00 0.00 H new ATOM 0 HG3 LYS B 22 0.456 3.193 -9.414 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -2.252 2.120 -8.596 1.00 0.00 H new ATOM 0 HD3 LYS B 22 -2.129 3.304 -9.883 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -0.971 1.860 -11.303 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -0.304 0.918 -9.985 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -2.002 -0.313 -11.170 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -2.507 -0.018 -9.575 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -3.153 0.895 -10.853 1.00 0.00 H new ATOM 1095 N GLU B 23 -1.247 0.598 -5.116 1.00 0.00 N ATOM 1096 CA GLU B 23 -2.167 -0.457 -4.708 1.00 0.00 C ATOM 1097 C GLU B 23 -3.187 0.067 -3.703 1.00 0.00 C ATOM 1098 O GLU B 23 -4.353 -0.333 -3.722 1.00 0.00 O ATOM 1099 CB GLU B 23 -1.393 -1.630 -4.102 1.00 0.00 C ATOM 1100 CG GLU B 23 -2.059 -2.977 -4.327 1.00 0.00 C ATOM 1101 CD GLU B 23 -1.922 -3.463 -5.757 1.00 0.00 C ATOM 1102 OE1 GLU B 23 -1.782 -2.613 -6.662 1.00 0.00 O ATOM 1103 OE2 GLU B 23 -1.956 -4.693 -5.972 1.00 0.00 O ATOM 0 H GLU B 23 -0.286 0.462 -4.804 1.00 0.00 H new ATOM 0 HA GLU B 23 -2.701 -0.801 -5.594 1.00 0.00 H new ATOM 0 HB2 GLU B 23 -0.391 -1.653 -4.530 1.00 0.00 H new ATOM 0 HB3 GLU B 23 -1.279 -1.465 -3.031 1.00 0.00 H new ATOM 0 HG2 GLU B 23 -1.619 -3.713 -3.653 1.00 0.00 H new ATOM 0 HG3 GLU B 23 -3.116 -2.903 -4.072 1.00 0.00 H new ATOM 1110 N ILE B 24 -2.748 0.967 -2.828 1.00 0.00 N ATOM 1111 CA ILE B 24 -3.638 1.539 -1.823 1.00 0.00 C ATOM 1112 C ILE B 24 -4.721 2.381 -2.500 1.00 0.00 C ATOM 1113 O ILE B 24 -5.890 2.338 -2.117 1.00 0.00 O ATOM 1114 CB ILE B 24 -2.864 2.375 -0.749 1.00 0.00 C ATOM 1115 CG1 ILE B 24 -2.796 3.869 -1.103 1.00 0.00 C ATOM 1116 CG2 ILE B 24 -1.457 1.829 -0.549 1.00 0.00 C ATOM 1117 CD1 ILE B 24 -4.043 4.630 -0.707 1.00 0.00 C ATOM 0 H ILE B 24 -1.789 1.314 -2.794 1.00 0.00 H new ATOM 0 HA ILE B 24 -4.111 0.713 -1.292 1.00 0.00 H new ATOM 0 HB ILE B 24 -3.425 2.281 0.181 1.00 0.00 H new ATOM 0 HG12 ILE B 24 -1.933 4.315 -0.608 1.00 0.00 H new ATOM 0 HG13 ILE B 24 -2.638 3.975 -2.176 1.00 0.00 H new ATOM 0 HG21 ILE B 24 -0.938 2.426 0.201 1.00 0.00 H new ATOM 0 HG22 ILE B 24 -1.513 0.793 -0.214 1.00 0.00 H new ATOM 0 HG23 ILE B 24 -0.911 1.877 -1.491 1.00 0.00 H new ATOM 0 HD11 ILE B 24 -3.933 5.679 -0.984 1.00 0.00 H new ATOM 0 HD12 ILE B 24 -4.906 4.208 -1.222 1.00 0.00 H new ATOM 0 HD13 ILE B 24 -4.190 4.553 0.370 1.00 0.00 H new ATOM 1129 N GLU B 25 -4.314 3.140 -3.514 1.00 0.00 N ATOM 1130 CA GLU B 25 -5.239 3.986 -4.256 1.00 0.00 C ATOM 1131 C GLU B 25 -6.344 3.145 -4.883 1.00 0.00 C ATOM 1132 O GLU B 25 -7.517 3.513 -4.841 1.00 0.00 O ATOM 1133 CB GLU B 25 -4.495 4.765 -5.342 1.00 0.00 C ATOM 1134 CG GLU B 25 -5.324 5.871 -5.974 1.00 0.00 C ATOM 1135 CD GLU B 25 -5.032 7.233 -5.376 1.00 0.00 C ATOM 1136 OE1 GLU B 25 -5.019 7.346 -4.133 1.00 0.00 O ATOM 1137 OE2 GLU B 25 -4.816 8.188 -6.153 1.00 0.00 O ATOM 0 H GLU B 25 -3.348 3.185 -3.839 1.00 0.00 H new ATOM 0 HA GLU B 25 -5.689 4.694 -3.561 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -3.593 5.199 -4.912 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -4.176 4.072 -6.120 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -5.128 5.899 -7.046 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -6.383 5.643 -5.849 1.00 0.00 H new ATOM 1144 N ARG B 26 -5.961 2.007 -5.455 1.00 0.00 N ATOM 1145 CA ARG B 26 -6.924 1.110 -6.078 1.00 0.00 C ATOM 1146 C ARG B 26 -8.008 0.726 -5.078 1.00 0.00 C ATOM 1147 O ARG B 26 -9.201 0.842 -5.360 1.00 0.00 O ATOM 1148 CB ARG B 26 -6.224 -0.146 -6.601 1.00 0.00 C ATOM 1149 CG ARG B 26 -7.164 -1.131 -7.276 1.00 0.00 C ATOM 1150 CD ARG B 26 -6.556 -1.700 -8.548 1.00 0.00 C ATOM 1151 NE ARG B 26 -6.717 -0.796 -9.683 1.00 0.00 N ATOM 1152 CZ ARG B 26 -6.601 -1.179 -10.950 1.00 0.00 C ATOM 1153 NH1 ARG B 26 -6.323 -2.443 -11.241 1.00 0.00 N ATOM 1154 NH2 ARG B 26 -6.762 -0.297 -11.928 1.00 0.00 N ATOM 0 H ARG B 26 -4.994 1.687 -5.499 1.00 0.00 H new ATOM 0 HA ARG B 26 -7.386 1.628 -6.919 1.00 0.00 H new ATOM 0 HB2 ARG B 26 -5.450 0.148 -7.310 1.00 0.00 H new ATOM 0 HB3 ARG B 26 -5.723 -0.645 -5.771 1.00 0.00 H new ATOM 0 HG2 ARG B 26 -7.397 -1.944 -6.588 1.00 0.00 H new ATOM 0 HG3 ARG B 26 -8.105 -0.634 -7.512 1.00 0.00 H new ATOM 0 HD2 ARG B 26 -5.496 -1.895 -8.387 1.00 0.00 H new ATOM 0 HD3 ARG B 26 -7.025 -2.657 -8.777 1.00 0.00 H new ATOM 0 HE ARG B 26 -6.930 0.183 -9.493 1.00 0.00 H new ATOM 0 HH11 ARG B 26 -6.198 -3.123 -10.491 1.00 0.00 H new ATOM 0 HH12 ARG B 26 -6.234 -2.735 -12.214 1.00 0.00 H new ATOM 0 HH21 ARG B 26 -6.975 0.676 -11.707 1.00 0.00 H new ATOM 0 HH22 ARG B 26 -6.673 -0.592 -12.900 1.00 0.00 H new ATOM 1168 N HIS B 27 -7.581 0.281 -3.901 1.00 0.00 N ATOM 1169 CA HIS B 27 -8.515 -0.105 -2.852 1.00 0.00 C ATOM 1170 C HIS B 27 -9.350 1.094 -2.418 1.00 0.00 C ATOM 1171 O HIS B 27 -10.463 0.940 -1.917 1.00 0.00 O ATOM 1172 CB HIS B 27 -7.762 -0.685 -1.653 1.00 0.00 C ATOM 1173 CG HIS B 27 -7.706 -2.181 -1.652 1.00 0.00 C ATOM 1174 ND1 HIS B 27 -8.824 -2.977 -1.797 1.00 0.00 N ATOM 1175 CD2 HIS B 27 -6.657 -3.029 -1.526 1.00 0.00 C ATOM 1176 CE1 HIS B 27 -8.466 -4.248 -1.759 1.00 0.00 C ATOM 1177 NE2 HIS B 27 -7.157 -4.307 -1.596 1.00 0.00 N ATOM 0 H HIS B 27 -6.597 0.179 -3.651 1.00 0.00 H new ATOM 0 HA HIS B 27 -9.182 -0.871 -3.248 1.00 0.00 H new ATOM 0 HB2 HIS B 27 -6.746 -0.291 -1.647 1.00 0.00 H new ATOM 0 HB3 HIS B 27 -8.241 -0.346 -0.734 1.00 0.00 H new ATOM 0 HD2 HIS B 27 -5.621 -2.752 -1.395 1.00 0.00 H new ATOM 0 HE1 HIS B 27 -9.131 -5.095 -1.846 1.00 0.00 H new ATOM 0 HE2 HIS B 27 -6.606 -5.163 -1.532 1.00 0.00 H new ATOM 1186 N LYS B 28 -8.806 2.293 -2.622 1.00 0.00 N ATOM 1187 CA LYS B 28 -9.500 3.521 -2.261 1.00 0.00 C ATOM 1188 C LYS B 28 -10.624 3.814 -3.249 1.00 0.00 C ATOM 1189 O LYS B 28 -11.635 4.420 -2.895 1.00 0.00 O ATOM 1190 CB LYS B 28 -8.519 4.695 -2.229 1.00 0.00 C ATOM 1191 CG LYS B 28 -9.048 5.909 -1.483 1.00 0.00 C ATOM 1192 CD LYS B 28 -8.659 7.204 -2.180 1.00 0.00 C ATOM 1193 CE LYS B 28 -9.739 7.662 -3.146 1.00 0.00 C ATOM 1194 NZ LYS B 28 -10.990 8.050 -2.437 1.00 0.00 N ATOM 0 H LYS B 28 -7.885 2.437 -3.036 1.00 0.00 H new ATOM 0 HA LYS B 28 -9.932 3.390 -1.269 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -7.590 4.369 -1.762 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -8.278 4.984 -3.252 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -10.134 5.847 -1.408 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -8.658 5.911 -0.465 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -8.482 7.980 -1.436 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -7.723 7.061 -2.720 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -9.372 8.509 -3.725 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -9.956 6.862 -3.854 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -11.532 8.712 -3.027 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -11.562 7.201 -2.253 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -10.750 8.508 -1.534 1.00 0.00 H new ATOM 1208 N GLN B 29 -10.438 3.376 -4.490 1.00 0.00 N ATOM 1209 CA GLN B 29 -11.435 3.586 -5.532 1.00 0.00 C ATOM 1210 C GLN B 29 -12.605 2.624 -5.364 1.00 0.00 C ATOM 1211 O GLN B 29 -13.745 2.955 -5.689 1.00 0.00 O ATOM 1212 CB GLN B 29 -10.805 3.408 -6.915 1.00 0.00 C ATOM 1213 CG GLN B 29 -11.625 4.016 -8.040 1.00 0.00 C ATOM 1214 CD GLN B 29 -10.797 4.901 -8.953 1.00 0.00 C ATOM 1215 OE1 GLN B 29 -9.910 5.624 -8.498 1.00 0.00 O ATOM 1216 NE2 GLN B 29 -11.083 4.846 -10.248 1.00 0.00 N ATOM 0 H GLN B 29 -9.606 2.873 -4.798 1.00 0.00 H new ATOM 0 HA GLN B 29 -11.810 4.605 -5.442 1.00 0.00 H new ATOM 0 HB2 GLN B 29 -9.813 3.860 -6.914 1.00 0.00 H new ATOM 0 HB3 GLN B 29 -10.670 2.344 -7.109 1.00 0.00 H new ATOM 0 HG2 GLN B 29 -12.078 3.217 -8.627 1.00 0.00 H new ATOM 0 HG3 GLN B 29 -12.441 4.601 -7.615 1.00 0.00 H new ATOM 0 HE21 GLN B 29 -11.827 4.232 -10.580 1.00 0.00 H new ATOM 0 HE22 GLN B 29 -10.559 5.418 -10.911 1.00 0.00 H new ATOM 1225 N SER B 30 -12.314 1.431 -4.855 1.00 0.00 N ATOM 1226 CA SER B 30 -13.345 0.422 -4.642 1.00 0.00 C ATOM 1227 C SER B 30 -14.175 0.745 -3.403 1.00 0.00 C ATOM 1228 O SER B 30 -15.390 0.557 -3.393 1.00 0.00 O ATOM 1229 CB SER B 30 -12.713 -0.964 -4.500 1.00 0.00 C ATOM 1230 OG SER B 30 -12.415 -1.522 -5.768 1.00 0.00 O ATOM 0 H SER B 30 -11.375 1.140 -4.583 1.00 0.00 H new ATOM 0 HA SER B 30 -14.004 0.425 -5.510 1.00 0.00 H new ATOM 0 HB2 SER B 30 -11.801 -0.892 -3.908 1.00 0.00 H new ATOM 0 HB3 SER B 30 -13.393 -1.623 -3.960 1.00 0.00 H new ATOM 0 HG SER B 30 -12.011 -2.407 -5.649 1.00 0.00 H new ATOM 1236 N ILE B 31 -13.509 1.237 -2.364 1.00 0.00 N ATOM 1237 CA ILE B 31 -14.182 1.592 -1.121 1.00 0.00 C ATOM 1238 C ILE B 31 -14.941 2.907 -1.273 1.00 0.00 C ATOM 1239 O ILE B 31 -15.957 3.128 -0.615 1.00 0.00 O ATOM 1240 CB ILE B 31 -13.171 1.703 0.041 1.00 0.00 C ATOM 1241 CG1 ILE B 31 -13.849 2.180 1.329 1.00 0.00 C ATOM 1242 CG2 ILE B 31 -12.034 2.640 -0.334 1.00 0.00 C ATOM 1243 CD1 ILE B 31 -14.637 1.103 2.036 1.00 0.00 C ATOM 0 H ILE B 31 -12.502 1.399 -2.359 1.00 0.00 H new ATOM 0 HA ILE B 31 -14.893 0.799 -0.891 1.00 0.00 H new ATOM 0 HB ILE B 31 -12.765 0.708 0.225 1.00 0.00 H new ATOM 0 HG12 ILE B 31 -13.088 2.566 2.008 1.00 0.00 H new ATOM 0 HG13 ILE B 31 -14.516 3.009 1.092 1.00 0.00 H new ATOM 0 HG21 ILE B 31 -11.330 2.708 0.495 1.00 0.00 H new ATOM 0 HG22 ILE B 31 -11.521 2.255 -1.215 1.00 0.00 H new ATOM 0 HG23 ILE B 31 -12.435 3.630 -0.551 1.00 0.00 H new ATOM 0 HD11 ILE B 31 -15.088 1.515 2.939 1.00 0.00 H new ATOM 0 HD12 ILE B 31 -15.421 0.733 1.375 1.00 0.00 H new ATOM 0 HD13 ILE B 31 -13.972 0.283 2.305 1.00 0.00 H new