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 : no HE2:sc= -4.62! K(o=-9.2!,f=-8.2) USER MOD Set 1.2: B 13 HIS : no HE2:sc= -4.55! C(o=-9.2!,f=-9.9!) 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= -4.47! C(o=-4.5!,f=-4.2!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) 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+ 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 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= -4.58! C(o=-4.6!,f=-4.3!) USER MOD Single : B 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 204 N HIS A 13 -13.480 -3.650 2.650 1.00 0.00 N ATOM 205 CA HIS A 13 -12.601 -2.987 1.698 1.00 0.00 C ATOM 206 C HIS A 13 -11.873 -1.835 2.375 1.00 0.00 C ATOM 207 O HIS A 13 -10.778 -1.457 1.966 1.00 0.00 O ATOM 208 CB HIS A 13 -13.378 -2.454 0.496 1.00 0.00 C ATOM 209 CG HIS A 13 -14.080 -3.504 -0.299 1.00 0.00 C ATOM 210 ND1 HIS A 13 -13.607 -4.791 -0.444 1.00 0.00 N ATOM 211 CD2 HIS A 13 -15.226 -3.443 -1.007 1.00 0.00 C ATOM 212 CE1 HIS A 13 -14.437 -5.477 -1.210 1.00 0.00 C ATOM 213 NE2 HIS A 13 -15.429 -4.680 -1.564 1.00 0.00 N ATOM 0 HA HIS A 13 -11.881 -3.725 1.344 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -14.113 -1.729 0.846 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.689 -1.920 -0.158 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -15.866 -2.580 -1.115 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -14.324 -6.512 -1.497 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -16.218 -4.942 -2.155 1.00 0.00 H new ATOM 222 N ALA A 14 -12.490 -1.279 3.416 1.00 0.00 N ATOM 223 CA ALA A 14 -11.894 -0.172 4.151 1.00 0.00 C ATOM 224 C ALA A 14 -10.650 -0.641 4.888 1.00 0.00 C ATOM 225 O ALA A 14 -9.593 -0.016 4.806 1.00 0.00 O ATOM 226 CB ALA A 14 -12.900 0.424 5.125 1.00 0.00 C ATOM 0 H ALA A 14 -13.400 -1.578 3.767 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.606 0.603 3.441 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -12.438 1.250 5.666 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.766 0.791 4.574 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -13.218 -0.341 5.834 1.00 0.00 H new ATOM 232 N LYS A 15 -10.780 -1.759 5.593 1.00 0.00 N ATOM 233 CA LYS A 15 -9.662 -2.327 6.329 1.00 0.00 C ATOM 234 C LYS A 15 -8.606 -2.869 5.366 1.00 0.00 C ATOM 235 O LYS A 15 -7.459 -3.085 5.751 1.00 0.00 O ATOM 236 CB LYS A 15 -10.147 -3.443 7.255 1.00 0.00 C ATOM 237 CG LYS A 15 -9.706 -3.269 8.699 1.00 0.00 C ATOM 238 CD LYS A 15 -10.875 -2.906 9.599 1.00 0.00 C ATOM 239 CE LYS A 15 -10.457 -2.842 11.060 1.00 0.00 C ATOM 240 NZ LYS A 15 -9.977 -1.485 11.441 1.00 0.00 N ATOM 0 H LYS A 15 -11.649 -2.288 5.669 1.00 0.00 H new ATOM 0 HA LYS A 15 -9.213 -1.538 6.932 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -11.236 -3.487 7.219 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.777 -4.399 6.883 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.245 -4.191 9.053 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.946 -2.490 8.757 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -11.284 -1.943 9.294 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -11.670 -3.642 9.479 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.301 -3.119 11.692 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -9.668 -3.571 11.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.702 -1.483 12.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.156 -1.230 10.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.738 -0.792 11.290 1.00 0.00 H new ATOM 254 N GLU A 16 -9.003 -3.094 4.112 1.00 0.00 N ATOM 255 CA GLU A 16 -8.088 -3.614 3.103 1.00 0.00 C ATOM 256 C GLU A 16 -7.204 -2.510 2.527 1.00 0.00 C ATOM 257 O GLU A 16 -6.021 -2.731 2.270 1.00 0.00 O ATOM 258 CB GLU A 16 -8.871 -4.295 1.978 1.00 0.00 C ATOM 259 CG GLU A 16 -9.554 -5.584 2.406 1.00 0.00 C ATOM 260 CD GLU A 16 -8.656 -6.797 2.256 1.00 0.00 C ATOM 261 OE1 GLU A 16 -7.434 -6.612 2.080 1.00 0.00 O ATOM 262 OE2 GLU A 16 -9.176 -7.931 2.316 1.00 0.00 O ATOM 0 H GLU A 16 -9.950 -2.924 3.775 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.442 -4.346 3.588 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -9.624 -3.603 1.600 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.192 -4.510 1.153 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.869 -5.496 3.446 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -10.456 -5.728 1.811 1.00 0.00 H new ATOM 269 N ILE A 17 -7.773 -1.325 2.326 1.00 0.00 N ATOM 270 CA ILE A 17 -7.013 -0.204 1.782 1.00 0.00 C ATOM 271 C ILE A 17 -6.141 0.430 2.858 1.00 0.00 C ATOM 272 O ILE A 17 -5.072 0.968 2.570 1.00 0.00 O ATOM 273 CB ILE A 17 -7.940 0.866 1.169 1.00 0.00 C ATOM 274 CG1 ILE A 17 -7.119 2.029 0.595 1.00 0.00 C ATOM 275 CG2 ILE A 17 -8.944 1.358 2.202 1.00 0.00 C ATOM 276 CD1 ILE A 17 -6.638 3.025 1.634 1.00 0.00 C ATOM 0 H ILE A 17 -8.750 -1.117 2.530 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.376 -0.600 0.991 1.00 0.00 H new ATOM 0 HB ILE A 17 -8.497 0.413 0.348 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -6.254 1.624 0.069 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -7.723 2.555 -0.144 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -9.589 2.112 1.752 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -9.551 0.521 2.547 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -8.412 1.794 3.048 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.067 3.814 1.145 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -7.497 3.462 2.144 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.005 2.516 2.361 1.00 0.00 H new ATOM 288 N GLU A 18 -6.600 0.353 4.103 1.00 0.00 N ATOM 289 CA GLU A 18 -5.854 0.909 5.223 1.00 0.00 C ATOM 290 C GLU A 18 -4.757 -0.052 5.664 1.00 0.00 C ATOM 291 O GLU A 18 -3.670 0.370 6.064 1.00 0.00 O ATOM 292 CB GLU A 18 -6.793 1.205 6.394 1.00 0.00 C ATOM 293 CG GLU A 18 -6.720 2.641 6.885 1.00 0.00 C ATOM 294 CD GLU A 18 -7.830 2.982 7.861 1.00 0.00 C ATOM 295 OE1 GLU A 18 -8.158 2.125 8.709 1.00 0.00 O ATOM 296 OE2 GLU A 18 -8.371 4.104 7.777 1.00 0.00 O ATOM 0 H GLU A 18 -7.483 -0.088 4.360 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.392 1.841 4.898 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.817 0.985 6.092 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.553 0.535 7.220 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.756 2.808 7.365 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -6.772 3.316 6.031 1.00 0.00 H new ATOM 303 N ARG A 19 -5.043 -1.348 5.579 1.00 0.00 N ATOM 304 CA ARG A 19 -4.077 -2.367 5.961 1.00 0.00 C ATOM 305 C ARG A 19 -2.988 -2.492 4.905 1.00 0.00 C ATOM 306 O ARG A 19 -1.825 -2.743 5.222 1.00 0.00 O ATOM 307 CB ARG A 19 -4.771 -3.716 6.161 1.00 0.00 C ATOM 308 CG ARG A 19 -5.541 -3.818 7.467 1.00 0.00 C ATOM 309 CD ARG A 19 -6.441 -5.042 7.489 1.00 0.00 C ATOM 310 NE ARG A 19 -5.686 -6.274 7.690 1.00 0.00 N ATOM 311 CZ ARG A 19 -6.225 -7.487 7.628 1.00 0.00 C ATOM 312 NH1 ARG A 19 -7.518 -7.628 7.371 1.00 0.00 N ATOM 313 NH2 ARG A 19 -5.472 -8.561 7.822 1.00 0.00 N ATOM 0 H ARG A 19 -5.936 -1.715 5.249 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.618 -2.066 6.903 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.456 -3.889 5.331 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.023 -4.508 6.127 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.841 -3.865 8.301 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.143 -2.920 7.607 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.178 -4.935 8.285 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.992 -5.104 6.550 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.688 -6.200 7.889 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.101 -6.805 7.220 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -7.930 -8.560 7.324 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.477 -8.457 8.019 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.888 -9.491 7.774 1.00 0.00 H new ATOM 327 N LEU A 20 -3.371 -2.304 3.645 1.00 0.00 N ATOM 328 CA LEU A 20 -2.423 -2.385 2.547 1.00 0.00 C ATOM 329 C LEU A 20 -1.488 -1.184 2.574 1.00 0.00 C ATOM 330 O LEU A 20 -0.288 -1.314 2.339 1.00 0.00 O ATOM 331 CB LEU A 20 -3.160 -2.450 1.208 1.00 0.00 C ATOM 332 CG LEU A 20 -3.908 -3.758 0.944 1.00 0.00 C ATOM 333 CD1 LEU A 20 -5.016 -3.543 -0.074 1.00 0.00 C ATOM 334 CD2 LEU A 20 -2.944 -4.835 0.467 1.00 0.00 C ATOM 0 H LEU A 20 -4.329 -2.095 3.363 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.833 -3.294 2.662 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.872 -1.626 1.162 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.439 -2.293 0.406 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.361 -4.091 1.878 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.537 -4.484 -0.249 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.721 -2.803 0.306 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.586 -3.187 -1.010 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.492 -5.759 0.284 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.463 -4.510 -0.455 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.186 -5.009 1.230 1.00 0.00 H new ATOM 346 N GLN A 21 -2.050 -0.014 2.867 1.00 0.00 N ATOM 347 CA GLN A 21 -1.268 1.213 2.932 1.00 0.00 C ATOM 348 C GLN A 21 -0.208 1.121 4.024 1.00 0.00 C ATOM 349 O GLN A 21 0.927 1.560 3.839 1.00 0.00 O ATOM 350 CB GLN A 21 -2.182 2.412 3.192 1.00 0.00 C ATOM 351 CG GLN A 21 -1.558 3.746 2.813 1.00 0.00 C ATOM 352 CD GLN A 21 -1.668 4.776 3.920 1.00 0.00 C ATOM 353 OE1 GLN A 21 -0.660 5.250 4.444 1.00 0.00 O ATOM 354 NE2 GLN A 21 -2.896 5.128 4.280 1.00 0.00 N ATOM 0 H GLN A 21 -3.044 0.108 3.063 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.768 1.349 1.973 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.108 2.281 2.632 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.449 2.432 4.249 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -0.507 3.594 2.566 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -2.044 4.129 1.916 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -3.703 4.709 3.818 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -3.033 5.818 5.019 1.00 0.00 H new ATOM 363 N LYS A 22 -0.583 0.543 5.160 1.00 0.00 N ATOM 364 CA LYS A 22 0.342 0.392 6.278 1.00 0.00 C ATOM 365 C LYS A 22 1.512 -0.509 5.893 1.00 0.00 C ATOM 366 O LYS A 22 2.664 -0.222 6.219 1.00 0.00 O ATOM 367 CB LYS A 22 -0.385 -0.186 7.494 1.00 0.00 C ATOM 368 CG LYS A 22 0.295 0.131 8.816 1.00 0.00 C ATOM 369 CD LYS A 22 1.249 -0.976 9.232 1.00 0.00 C ATOM 370 CE LYS A 22 2.696 -0.598 8.960 1.00 0.00 C ATOM 371 NZ LYS A 22 3.464 -0.397 10.221 1.00 0.00 N ATOM 0 H LYS A 22 -1.518 0.172 5.331 1.00 0.00 H new ATOM 0 HA LYS A 22 0.732 1.377 6.533 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.403 0.202 7.516 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.458 -1.268 7.383 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.842 1.070 8.729 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.460 0.272 9.590 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.121 -1.188 10.294 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.004 -1.891 8.692 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.170 -1.380 8.367 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.727 0.316 8.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.446 -0.141 9.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.027 0.366 10.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.456 -1.276 10.776 1.00 0.00 H new ATOM 385 N GLU A 23 1.205 -1.601 5.198 1.00 0.00 N ATOM 386 CA GLU A 23 2.229 -2.546 4.769 1.00 0.00 C ATOM 387 C GLU A 23 3.233 -1.880 3.831 1.00 0.00 C ATOM 388 O GLU A 23 4.438 -2.131 3.915 1.00 0.00 O ATOM 389 CB GLU A 23 1.585 -3.746 4.074 1.00 0.00 C ATOM 390 CG GLU A 23 1.948 -5.081 4.704 1.00 0.00 C ATOM 391 CD GLU A 23 3.298 -5.595 4.241 1.00 0.00 C ATOM 392 OE1 GLU A 23 4.241 -4.782 4.146 1.00 0.00 O ATOM 393 OE2 GLU A 23 3.411 -6.809 3.975 1.00 0.00 O ATOM 0 H GLU A 23 0.256 -1.852 4.921 1.00 0.00 H new ATOM 0 HA GLU A 23 2.762 -2.889 5.656 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.502 -3.628 4.092 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.887 -3.754 3.027 1.00 0.00 H new ATOM 0 HG2 GLU A 23 1.955 -4.977 5.789 1.00 0.00 H new ATOM 0 HG3 GLU A 23 1.180 -5.815 4.459 1.00 0.00 H new ATOM 400 N ILE A 24 2.734 -1.030 2.939 1.00 0.00 N ATOM 401 CA ILE A 24 3.602 -0.335 1.992 1.00 0.00 C ATOM 402 C ILE A 24 4.566 0.587 2.742 1.00 0.00 C ATOM 403 O ILE A 24 5.725 0.740 2.357 1.00 0.00 O ATOM 404 CB ILE A 24 2.794 0.459 0.912 1.00 0.00 C ATOM 405 CG1 ILE A 24 2.571 1.928 1.304 1.00 0.00 C ATOM 406 CG2 ILE A 24 1.456 -0.208 0.636 1.00 0.00 C ATOM 407 CD1 ILE A 24 3.695 2.838 0.859 1.00 0.00 C ATOM 0 H ILE A 24 1.743 -0.807 2.851 1.00 0.00 H new ATOM 0 HA ILE A 24 4.176 -1.092 1.457 1.00 0.00 H new ATOM 0 HB ILE A 24 3.399 0.447 0.005 1.00 0.00 H new ATOM 0 HG12 ILE A 24 1.635 2.276 0.867 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.463 1.997 2.386 1.00 0.00 H new ATOM 0 HG21 ILE A 24 0.914 0.363 -0.118 1.00 0.00 H new ATOM 0 HG22 ILE A 24 1.623 -1.222 0.273 1.00 0.00 H new ATOM 0 HG23 ILE A 24 0.871 -0.244 1.555 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.478 3.861 1.166 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.629 2.513 1.316 1.00 0.00 H new ATOM 0 HD13 ILE A 24 3.789 2.797 -0.226 1.00 0.00 H new ATOM 419 N GLU A 25 4.070 1.192 3.818 1.00 0.00 N ATOM 420 CA GLU A 25 4.874 2.094 4.631 1.00 0.00 C ATOM 421 C GLU A 25 6.073 1.359 5.215 1.00 0.00 C ATOM 422 O GLU A 25 7.192 1.869 5.203 1.00 0.00 O ATOM 423 CB GLU A 25 4.029 2.694 5.756 1.00 0.00 C ATOM 424 CG GLU A 25 4.701 3.854 6.470 1.00 0.00 C ATOM 425 CD GLU A 25 3.888 4.369 7.641 1.00 0.00 C ATOM 426 OE1 GLU A 25 3.091 3.585 8.201 1.00 0.00 O ATOM 427 OE2 GLU A 25 4.046 5.555 7.999 1.00 0.00 O ATOM 0 H GLU A 25 3.112 1.072 4.146 1.00 0.00 H new ATOM 0 HA GLU A 25 5.235 2.901 3.993 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.079 3.034 5.344 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.801 1.914 6.483 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.682 3.538 6.825 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.865 4.666 5.761 1.00 0.00 H new ATOM 434 N ARG A 26 5.832 0.153 5.721 1.00 0.00 N ATOM 435 CA ARG A 26 6.899 -0.654 6.299 1.00 0.00 C ATOM 436 C ARG A 26 8.012 -0.861 5.281 1.00 0.00 C ATOM 437 O ARG A 26 9.187 -0.617 5.566 1.00 0.00 O ATOM 438 CB ARG A 26 6.353 -2.007 6.763 1.00 0.00 C ATOM 439 CG ARG A 26 7.417 -2.926 7.339 1.00 0.00 C ATOM 440 CD ARG A 26 6.799 -4.049 8.157 1.00 0.00 C ATOM 441 NE ARG A 26 7.660 -5.227 8.207 1.00 0.00 N ATOM 442 CZ ARG A 26 7.730 -6.129 7.235 1.00 0.00 C ATOM 443 NH1 ARG A 26 6.994 -5.987 6.141 1.00 0.00 N ATOM 444 NH2 ARG A 26 8.538 -7.174 7.354 1.00 0.00 N ATOM 0 H ARG A 26 4.911 -0.285 5.742 1.00 0.00 H new ATOM 0 HA ARG A 26 7.304 -0.126 7.162 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.583 -1.840 7.516 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.873 -2.504 5.920 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.011 -3.349 6.529 1.00 0.00 H new ATOM 0 HG3 ARG A 26 8.097 -2.349 7.966 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.608 -3.696 9.171 1.00 0.00 H new ATOM 0 HD3 ARG A 26 5.835 -4.322 7.728 1.00 0.00 H new ATOM 0 HE ARG A 26 8.240 -5.365 9.035 1.00 0.00 H new ATOM 0 HH11 ARG A 26 6.373 -5.184 6.045 1.00 0.00 H new ATOM 0 HH12 ARG A 26 7.049 -6.681 5.396 1.00 0.00 H new ATOM 0 HH21 ARG A 26 9.107 -7.286 8.193 1.00 0.00 H new ATOM 0 HH22 ARG A 26 8.590 -7.866 6.606 1.00 0.00 H new ATOM 458 N HIS A 27 7.634 -1.299 4.085 1.00 0.00 N ATOM 459 CA HIS A 27 8.598 -1.525 3.017 1.00 0.00 C ATOM 460 C HIS A 27 9.265 -0.213 2.613 1.00 0.00 C ATOM 461 O HIS A 27 10.376 -0.206 2.084 1.00 0.00 O ATOM 462 CB HIS A 27 7.914 -2.159 1.806 1.00 0.00 C ATOM 463 CG HIS A 27 8.413 -3.534 1.486 1.00 0.00 C ATOM 464 ND1 HIS A 27 9.622 -3.769 0.864 1.00 0.00 N ATOM 465 CD2 HIS A 27 7.863 -4.751 1.708 1.00 0.00 C ATOM 466 CE1 HIS A 27 9.792 -5.071 0.714 1.00 0.00 C ATOM 467 NE2 HIS A 27 8.739 -5.688 1.219 1.00 0.00 N ATOM 0 H HIS A 27 6.667 -1.504 3.832 1.00 0.00 H new ATOM 0 HA HIS A 27 9.363 -2.208 3.385 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.840 -2.205 1.989 1.00 0.00 H new ATOM 0 HB3 HIS A 27 8.063 -1.517 0.938 1.00 0.00 H new ATOM 0 HD2 HIS A 27 6.912 -4.948 2.181 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.646 -5.549 0.257 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.599 -6.698 1.242 1.00 0.00 H new ATOM 476 N LYS A 28 8.577 0.898 2.868 1.00 0.00 N ATOM 477 CA LYS A 28 9.100 2.216 2.535 1.00 0.00 C ATOM 478 C LYS A 28 10.131 2.668 3.564 1.00 0.00 C ATOM 479 O LYS A 28 11.001 3.487 3.267 1.00 0.00 O ATOM 480 CB LYS A 28 7.961 3.235 2.455 1.00 0.00 C ATOM 481 CG LYS A 28 8.312 4.478 1.654 1.00 0.00 C ATOM 482 CD LYS A 28 7.875 5.745 2.372 1.00 0.00 C ATOM 483 CE LYS A 28 6.401 6.035 2.141 1.00 0.00 C ATOM 484 NZ LYS A 28 5.972 7.297 2.803 1.00 0.00 N ATOM 0 H LYS A 28 7.655 0.909 3.305 1.00 0.00 H new ATOM 0 HA LYS A 28 9.588 2.150 1.563 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.089 2.758 2.007 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.678 3.532 3.465 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.388 4.509 1.481 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.833 4.429 0.676 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.064 5.643 3.441 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.472 6.587 2.022 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.208 6.103 1.070 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.804 5.205 2.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.961 7.458 2.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.132 7.223 3.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.523 8.093 2.423 1.00 0.00 H new ATOM 498 N GLN A 29 10.030 2.127 4.774 1.00 0.00 N ATOM 499 CA GLN A 29 10.956 2.473 5.844 1.00 0.00 C ATOM 500 C GLN A 29 12.291 1.768 5.643 1.00 0.00 C ATOM 501 O GLN A 29 13.353 2.349 5.867 1.00 0.00 O ATOM 502 CB GLN A 29 10.364 2.096 7.203 1.00 0.00 C ATOM 503 CG GLN A 29 11.008 2.825 8.371 1.00 0.00 C ATOM 504 CD GLN A 29 10.051 3.775 9.064 1.00 0.00 C ATOM 505 OE1 GLN A 29 9.203 3.354 9.851 1.00 0.00 O ATOM 506 NE2 GLN A 29 10.181 5.063 8.774 1.00 0.00 N ATOM 0 H GLN A 29 9.316 1.448 5.037 1.00 0.00 H new ATOM 0 HA GLN A 29 11.122 3.550 5.819 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.295 2.311 7.196 1.00 0.00 H new ATOM 0 HB3 GLN A 29 10.473 1.022 7.352 1.00 0.00 H new ATOM 0 HG2 GLN A 29 11.375 2.095 9.092 1.00 0.00 H new ATOM 0 HG3 GLN A 29 11.873 3.383 8.014 1.00 0.00 H new ATOM 0 HE21 GLN A 29 10.898 5.368 8.116 1.00 0.00 H new ATOM 0 HE22 GLN A 29 9.564 5.749 9.209 1.00 0.00 H new ATOM 515 N SER A 30 12.229 0.511 5.215 1.00 0.00 N ATOM 516 CA SER A 30 13.434 -0.275 4.980 1.00 0.00 C ATOM 517 C SER A 30 14.184 0.239 3.754 1.00 0.00 C ATOM 518 O SER A 30 15.412 0.323 3.757 1.00 0.00 O ATOM 519 CB SER A 30 13.080 -1.751 4.795 1.00 0.00 C ATOM 520 OG SER A 30 13.061 -2.430 6.038 1.00 0.00 O ATOM 0 H SER A 30 11.358 0.016 5.024 1.00 0.00 H new ATOM 0 HA SER A 30 14.081 -0.173 5.851 1.00 0.00 H new ATOM 0 HB2 SER A 30 12.105 -1.837 4.315 1.00 0.00 H new ATOM 0 HB3 SER A 30 13.805 -2.222 4.131 1.00 0.00 H new ATOM 0 HG SER A 30 12.830 -3.371 5.893 1.00 0.00 H new ATOM 526 N ILE A 31 13.438 0.583 2.709 1.00 0.00 N ATOM 527 CA ILE A 31 14.034 1.090 1.480 1.00 0.00 C ATOM 528 C ILE A 31 14.482 2.537 1.650 1.00 0.00 C ATOM 529 O ILE A 31 15.416 2.992 0.992 1.00 0.00 O ATOM 530 CB ILE A 31 13.045 0.996 0.304 1.00 0.00 C ATOM 531 CG1 ILE A 31 13.673 1.531 -0.983 1.00 0.00 C ATOM 532 CG2 ILE A 31 11.767 1.751 0.625 1.00 0.00 C ATOM 533 CD1 ILE A 31 14.602 0.546 -1.653 1.00 0.00 C ATOM 0 H ILE A 31 12.420 0.520 2.690 1.00 0.00 H new ATOM 0 HA ILE A 31 14.903 0.470 1.261 1.00 0.00 H new ATOM 0 HB ILE A 31 12.800 -0.055 0.150 1.00 0.00 H new ATOM 0 HG12 ILE A 31 12.880 1.802 -1.680 1.00 0.00 H new ATOM 0 HG13 ILE A 31 14.225 2.443 -0.757 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.078 1.675 -0.216 1.00 0.00 H new ATOM 0 HG22 ILE A 31 11.304 1.321 1.513 1.00 0.00 H new ATOM 0 HG23 ILE A 31 12.000 2.800 0.809 1.00 0.00 H new ATOM 0 HD11 ILE A 31 15.012 0.991 -2.560 1.00 0.00 H new ATOM 0 HD12 ILE A 31 15.416 0.293 -0.973 1.00 0.00 H new ATOM 0 HD13 ILE A 31 14.050 -0.358 -1.910 1.00 0.00 H new ATOM 545 N LYS A 32 13.810 3.255 2.546 1.00 0.00 N ATOM 546 CA LYS A 32 14.142 4.649 2.810 1.00 0.00 C ATOM 547 C LYS A 32 15.360 4.750 3.721 1.00 0.00 C ATOM 548 O LYS A 32 16.091 5.740 3.690 1.00 0.00 O ATOM 549 CB LYS A 32 12.951 5.367 3.449 1.00 0.00 C ATOM 550 CG LYS A 32 13.232 6.819 3.799 1.00 0.00 C ATOM 551 CD LYS A 32 11.964 7.656 3.765 1.00 0.00 C ATOM 552 CE LYS A 32 11.560 7.998 2.340 1.00 0.00 C ATOM 553 NZ LYS A 32 11.838 9.424 2.011 1.00 0.00 N ATOM 0 H LYS A 32 13.034 2.894 3.100 1.00 0.00 H new ATOM 0 HA LYS A 32 14.378 5.129 1.860 1.00 0.00 H new ATOM 0 HB2 LYS A 32 12.103 5.324 2.766 1.00 0.00 H new ATOM 0 HB3 LYS A 32 12.659 4.834 4.354 1.00 0.00 H new ATOM 0 HG2 LYS A 32 13.680 6.875 4.791 1.00 0.00 H new ATOM 0 HG3 LYS A 32 13.959 7.229 3.098 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.155 7.113 4.253 1.00 0.00 H new ATOM 0 HD3 LYS A 32 12.118 8.575 4.331 1.00 0.00 H new ATOM 0 HE2 LYS A 32 12.099 7.353 1.645 1.00 0.00 H new ATOM 0 HE3 LYS A 32 10.498 7.795 2.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 11.548 9.617 1.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 11.304 10.040 2.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 12.856 9.612 2.115 1.00 0.00 H new ATOM 567 N LYS A 33 15.574 3.716 4.528 1.00 0.00 N ATOM 568 CA LYS A 33 16.707 3.686 5.446 1.00 0.00 C ATOM 569 C LYS A 33 17.989 3.318 4.707 1.00 0.00 C ATOM 570 O LYS A 33 19.057 3.864 4.985 1.00 0.00 O ATOM 571 CB LYS A 33 16.451 2.687 6.576 1.00 0.00 C ATOM 572 CG LYS A 33 17.621 2.538 7.533 1.00 0.00 C ATOM 573 CD LYS A 33 17.187 1.920 8.853 1.00 0.00 C ATOM 574 CE LYS A 33 17.843 0.567 9.077 1.00 0.00 C ATOM 575 NZ LYS A 33 19.139 0.692 9.800 1.00 0.00 N ATOM 0 H LYS A 33 14.979 2.889 4.565 1.00 0.00 H new ATOM 0 HA LYS A 33 16.825 4.682 5.874 1.00 0.00 H new ATOM 0 HB2 LYS A 33 15.572 3.003 7.137 1.00 0.00 H new ATOM 0 HB3 LYS A 33 16.220 1.713 6.144 1.00 0.00 H new ATOM 0 HG2 LYS A 33 18.390 1.916 7.075 1.00 0.00 H new ATOM 0 HG3 LYS A 33 18.068 3.515 7.717 1.00 0.00 H new ATOM 0 HD2 LYS A 33 17.445 2.591 9.672 1.00 0.00 H new ATOM 0 HD3 LYS A 33 16.103 1.806 8.864 1.00 0.00 H new ATOM 0 HE2 LYS A 33 17.170 -0.073 9.647 1.00 0.00 H new ATOM 0 HE3 LYS A 33 18.009 0.080 8.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 19.555 -0.252 9.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 19.791 1.282 9.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 18.978 1.133 10.728 1.00 0.00 H new ATOM 885 N SER B 11 16.732 -1.923 -4.983 1.00 0.00 N ATOM 886 CA SER B 11 15.925 -2.062 -6.183 1.00 0.00 C ATOM 887 C SER B 11 14.769 -3.014 -5.917 1.00 0.00 C ATOM 888 O SER B 11 13.688 -2.875 -6.489 1.00 0.00 O ATOM 889 CB SER B 11 16.776 -2.576 -7.346 1.00 0.00 C ATOM 890 OG SER B 11 17.594 -1.546 -7.875 1.00 0.00 O ATOM 0 HA SER B 11 15.528 -1.084 -6.455 1.00 0.00 H new ATOM 0 HB2 SER B 11 17.401 -3.402 -7.006 1.00 0.00 H new ATOM 0 HB3 SER B 11 16.128 -2.968 -8.130 1.00 0.00 H new ATOM 0 HG SER B 11 18.129 -1.901 -8.616 1.00 0.00 H new ATOM 896 N HIS B 12 15.005 -3.973 -5.027 1.00 0.00 N ATOM 897 CA HIS B 12 13.985 -4.941 -4.666 1.00 0.00 C ATOM 898 C HIS B 12 12.978 -4.297 -3.707 1.00 0.00 C ATOM 899 O HIS B 12 11.767 -4.366 -3.928 1.00 0.00 O ATOM 900 CB HIS B 12 14.655 -6.203 -4.076 1.00 0.00 C ATOM 901 CG HIS B 12 13.991 -6.790 -2.865 1.00 0.00 C ATOM 902 ND1 HIS B 12 12.944 -7.685 -2.932 1.00 0.00 N ATOM 903 CD2 HIS B 12 14.241 -6.602 -1.551 1.00 0.00 C ATOM 904 CE1 HIS B 12 12.578 -8.023 -1.709 1.00 0.00 C ATOM 905 NE2 HIS B 12 13.350 -7.380 -0.853 1.00 0.00 N ATOM 0 H HIS B 12 15.895 -4.097 -4.545 1.00 0.00 H new ATOM 0 HA HIS B 12 13.428 -5.256 -5.549 1.00 0.00 H new ATOM 0 HB2 HIS B 12 14.693 -6.967 -4.852 1.00 0.00 H new ATOM 0 HB3 HIS B 12 15.685 -5.958 -3.819 1.00 0.00 H new ATOM 0 HD1 HIS B 12 12.519 -8.032 -3.792 1.00 0.00 H new ATOM 0 HD2 HIS B 12 15.000 -5.960 -1.128 1.00 0.00 H new ATOM 0 HE1 HIS B 12 11.783 -8.708 -1.453 1.00 0.00 H new ATOM 914 N HIS B 13 13.480 -3.649 -2.654 1.00 0.00 N ATOM 915 CA HIS B 13 12.601 -2.986 -1.700 1.00 0.00 C ATOM 916 C HIS B 13 11.873 -1.833 -2.377 1.00 0.00 C ATOM 917 O HIS B 13 10.778 -1.456 -1.967 1.00 0.00 O ATOM 918 CB HIS B 13 13.379 -2.454 -0.498 1.00 0.00 C ATOM 919 CG HIS B 13 14.080 -3.504 0.296 1.00 0.00 C ATOM 920 ND1 HIS B 13 13.607 -4.791 0.441 1.00 0.00 N ATOM 921 CD2 HIS B 13 15.226 -3.443 1.004 1.00 0.00 C ATOM 922 CE1 HIS B 13 14.437 -5.478 1.207 1.00 0.00 C ATOM 923 NE2 HIS B 13 15.429 -4.682 1.560 1.00 0.00 N ATOM 0 H HIS B 13 14.475 -3.572 -2.445 1.00 0.00 H new ATOM 0 HA HIS B 13 11.881 -3.724 -1.345 1.00 0.00 H new ATOM 0 HB2 HIS B 13 14.114 -1.729 -0.848 1.00 0.00 H new ATOM 0 HB3 HIS B 13 12.691 -1.919 0.157 1.00 0.00 H new ATOM 0 HD1 HIS B 13 12.751 -5.156 0.023 1.00 0.00 H new ATOM 0 HD2 HIS B 13 15.866 -2.580 1.113 1.00 0.00 H new ATOM 0 HE1 HIS B 13 14.323 -6.513 1.495 1.00 0.00 H new ATOM 932 N ALA B 14 12.491 -1.277 -3.417 1.00 0.00 N ATOM 933 CA ALA B 14 11.895 -0.170 -4.151 1.00 0.00 C ATOM 934 C ALA B 14 10.649 -0.637 -4.888 1.00 0.00 C ATOM 935 O ALA B 14 9.593 -0.013 -4.807 1.00 0.00 O ATOM 936 CB ALA B 14 12.900 0.426 -5.125 1.00 0.00 C ATOM 0 H ALA B 14 13.401 -1.576 -3.767 1.00 0.00 H new ATOM 0 HA ALA B 14 11.607 0.604 -3.440 1.00 0.00 H new ATOM 0 HB1 ALA B 14 12.437 1.252 -5.665 1.00 0.00 H new ATOM 0 HB2 ALA B 14 13.767 0.792 -4.575 1.00 0.00 H new ATOM 0 HB3 ALA B 14 13.217 -0.339 -5.834 1.00 0.00 H new ATOM 942 N LYS B 15 10.780 -1.755 -5.594 1.00 0.00 N ATOM 943 CA LYS B 15 9.662 -2.323 -6.330 1.00 0.00 C ATOM 944 C LYS B 15 8.606 -2.866 -5.368 1.00 0.00 C ATOM 945 O LYS B 15 7.458 -3.081 -5.753 1.00 0.00 O ATOM 946 CB LYS B 15 10.147 -3.438 -7.258 1.00 0.00 C ATOM 947 CG LYS B 15 9.705 -3.263 -8.702 1.00 0.00 C ATOM 948 CD LYS B 15 10.875 -2.900 -9.602 1.00 0.00 C ATOM 949 CE LYS B 15 10.457 -2.836 -11.061 1.00 0.00 C ATOM 950 NZ LYS B 15 9.976 -1.479 -11.442 1.00 0.00 N ATOM 0 H LYS B 15 11.649 -2.283 -5.671 1.00 0.00 H new ATOM 0 HA LYS B 15 9.212 -1.533 -6.932 1.00 0.00 H new ATOM 0 HB2 LYS B 15 11.236 -3.481 -7.223 1.00 0.00 H new ATOM 0 HB3 LYS B 15 9.778 -4.394 -6.887 1.00 0.00 H new ATOM 0 HG2 LYS B 15 9.244 -4.185 -9.057 1.00 0.00 H new ATOM 0 HG3 LYS B 15 8.945 -2.484 -8.759 1.00 0.00 H new ATOM 0 HD2 LYS B 15 11.284 -1.937 -9.297 1.00 0.00 H new ATOM 0 HD3 LYS B 15 11.670 -3.636 -9.482 1.00 0.00 H new ATOM 0 HE2 LYS B 15 11.301 -3.113 -11.693 1.00 0.00 H new ATOM 0 HE3 LYS B 15 9.668 -3.566 -11.245 1.00 0.00 H new ATOM 0 HZ1 LYS B 15 9.700 -1.477 -12.445 1.00 0.00 H new ATOM 0 HZ2 LYS B 15 9.155 -1.225 -10.857 1.00 0.00 H new ATOM 0 HZ3 LYS B 15 10.737 -0.786 -11.291 1.00 0.00 H new ATOM 964 N GLU B 16 9.003 -3.091 -4.114 1.00 0.00 N ATOM 965 CA GLU B 16 8.088 -3.612 -3.106 1.00 0.00 C ATOM 966 C GLU B 16 7.204 -2.509 -2.529 1.00 0.00 C ATOM 967 O GLU B 16 6.022 -2.729 -2.272 1.00 0.00 O ATOM 968 CB GLU B 16 8.871 -4.294 -1.981 1.00 0.00 C ATOM 969 CG GLU B 16 9.554 -5.582 -2.410 1.00 0.00 C ATOM 970 CD GLU B 16 8.656 -6.795 -2.260 1.00 0.00 C ATOM 971 OE1 GLU B 16 7.434 -6.611 -2.084 1.00 0.00 O ATOM 972 OE2 GLU B 16 9.176 -7.929 -2.321 1.00 0.00 O ATOM 0 H GLU B 16 9.950 -2.920 -3.776 1.00 0.00 H new ATOM 0 HA GLU B 16 7.442 -4.343 -3.592 1.00 0.00 H new ATOM 0 HB2 GLU B 16 9.623 -3.602 -1.602 1.00 0.00 H new ATOM 0 HB3 GLU B 16 8.192 -4.510 -1.156 1.00 0.00 H new ATOM 0 HG2 GLU B 16 9.868 -5.493 -3.450 1.00 0.00 H new ATOM 0 HG3 GLU B 16 10.456 -5.726 -1.815 1.00 0.00 H new ATOM 979 N ILE B 17 7.774 -1.323 -2.326 1.00 0.00 N ATOM 980 CA ILE B 17 7.013 -0.203 -1.781 1.00 0.00 C ATOM 981 C ILE B 17 6.142 0.432 -2.859 1.00 0.00 C ATOM 982 O ILE B 17 5.072 0.969 -2.569 1.00 0.00 O ATOM 983 CB ILE B 17 7.941 0.867 -1.169 1.00 0.00 C ATOM 984 CG1 ILE B 17 7.120 2.030 -0.594 1.00 0.00 C ATOM 985 CG2 ILE B 17 8.945 1.360 -2.202 1.00 0.00 C ATOM 986 CD1 ILE B 17 6.639 3.026 -1.632 1.00 0.00 C ATOM 0 H ILE B 17 8.752 -1.114 -2.529 1.00 0.00 H new ATOM 0 HA ILE B 17 6.376 -0.599 -0.991 1.00 0.00 H new ATOM 0 HB ILE B 17 8.499 0.413 -0.350 1.00 0.00 H new ATOM 0 HG12 ILE B 17 6.256 1.624 -0.068 1.00 0.00 H new ATOM 0 HG13 ILE B 17 7.724 2.556 0.145 1.00 0.00 H new ATOM 0 HG21 ILE B 17 9.590 2.114 -1.751 1.00 0.00 H new ATOM 0 HG22 ILE B 17 9.552 0.523 -2.548 1.00 0.00 H new ATOM 0 HG23 ILE B 17 8.413 1.796 -3.047 1.00 0.00 H new ATOM 0 HD11 ILE B 17 6.068 3.815 -1.142 1.00 0.00 H new ATOM 0 HD12 ILE B 17 7.497 3.463 -2.142 1.00 0.00 H new ATOM 0 HD13 ILE B 17 6.006 2.517 -2.359 1.00 0.00 H new ATOM 998 N GLU B 18 6.600 0.355 -4.102 1.00 0.00 N ATOM 999 CA GLU B 18 5.854 0.912 -5.223 1.00 0.00 C ATOM 1000 C GLU B 18 4.756 -0.049 -5.664 1.00 0.00 C ATOM 1001 O GLU B 18 3.670 0.373 -6.064 1.00 0.00 O ATOM 1002 CB GLU B 18 6.793 1.209 -6.394 1.00 0.00 C ATOM 1003 CG GLU B 18 6.720 2.645 -6.884 1.00 0.00 C ATOM 1004 CD GLU B 18 7.830 2.987 -7.859 1.00 0.00 C ATOM 1005 OE1 GLU B 18 8.157 2.130 -8.708 1.00 0.00 O ATOM 1006 OE2 GLU B 18 8.370 4.109 -7.775 1.00 0.00 O ATOM 0 H GLU B 18 7.483 -0.087 -4.359 1.00 0.00 H new ATOM 0 HA GLU B 18 5.392 1.844 -4.898 1.00 0.00 H new ATOM 0 HB2 GLU B 18 7.817 0.989 -6.092 1.00 0.00 H new ATOM 0 HB3 GLU B 18 6.553 0.540 -7.220 1.00 0.00 H new ATOM 0 HG2 GLU B 18 5.756 2.812 -7.364 1.00 0.00 H new ATOM 0 HG3 GLU B 18 6.772 3.319 -6.029 1.00 0.00 H new ATOM 1013 N ARG B 19 5.043 -1.344 -5.580 1.00 0.00 N ATOM 1014 CA ARG B 19 4.077 -2.364 -5.963 1.00 0.00 C ATOM 1015 C ARG B 19 2.988 -2.490 -4.906 1.00 0.00 C ATOM 1016 O ARG B 19 1.825 -2.740 -5.222 1.00 0.00 O ATOM 1017 CB ARG B 19 4.770 -3.713 -6.163 1.00 0.00 C ATOM 1018 CG ARG B 19 5.541 -3.813 -7.470 1.00 0.00 C ATOM 1019 CD ARG B 19 6.441 -5.037 -7.492 1.00 0.00 C ATOM 1020 NE ARG B 19 5.686 -6.270 -7.695 1.00 0.00 N ATOM 1021 CZ ARG B 19 6.225 -7.483 -7.633 1.00 0.00 C ATOM 1022 NH1 ARG B 19 7.518 -7.623 -7.376 1.00 0.00 N ATOM 1023 NH2 ARG B 19 5.472 -8.556 -7.828 1.00 0.00 N ATOM 0 H ARG B 19 5.936 -1.710 -5.250 1.00 0.00 H new ATOM 0 HA ARG B 19 3.619 -2.063 -6.905 1.00 0.00 H new ATOM 0 HB2 ARG B 19 5.454 -3.887 -5.333 1.00 0.00 H new ATOM 0 HB3 ARG B 19 4.022 -4.505 -6.131 1.00 0.00 H new ATOM 0 HG2 ARG B 19 4.841 -3.860 -8.304 1.00 0.00 H new ATOM 0 HG3 ARG B 19 6.143 -2.915 -7.609 1.00 0.00 H new ATOM 0 HD2 ARG B 19 7.179 -4.929 -8.287 1.00 0.00 H new ATOM 0 HD3 ARG B 19 6.991 -5.099 -6.553 1.00 0.00 H new ATOM 0 HE ARG B 19 4.689 -6.196 -7.896 1.00 0.00 H new ATOM 0 HH11 ARG B 19 8.100 -6.799 -7.226 1.00 0.00 H new ATOM 0 HH12 ARG B 19 7.931 -8.555 -7.329 1.00 0.00 H new ATOM 0 HH21 ARG B 19 4.477 -8.452 -8.026 1.00 0.00 H new ATOM 0 HH22 ARG B 19 5.888 -9.486 -7.780 1.00 0.00 H new ATOM 1037 N LEU B 20 3.372 -2.302 -3.647 1.00 0.00 N ATOM 1038 CA LEU B 20 2.424 -2.383 -2.549 1.00 0.00 C ATOM 1039 C LEU B 20 1.489 -1.183 -2.574 1.00 0.00 C ATOM 1040 O LEU B 20 0.288 -1.313 -2.340 1.00 0.00 O ATOM 1041 CB LEU B 20 3.161 -2.449 -1.210 1.00 0.00 C ATOM 1042 CG LEU B 20 3.908 -3.758 -0.946 1.00 0.00 C ATOM 1043 CD1 LEU B 20 5.017 -3.544 0.073 1.00 0.00 C ATOM 1044 CD2 LEU B 20 2.945 -4.834 -0.470 1.00 0.00 C ATOM 0 H LEU B 20 4.330 -2.093 -3.366 1.00 0.00 H new ATOM 0 HA LEU B 20 1.834 -3.292 -2.666 1.00 0.00 H new ATOM 0 HB2 LEU B 20 3.874 -1.626 -1.164 1.00 0.00 H new ATOM 0 HB3 LEU B 20 2.440 -2.291 -0.408 1.00 0.00 H new ATOM 0 HG LEU B 20 4.361 -4.091 -1.880 1.00 0.00 H new ATOM 0 HD11 LEU B 20 5.537 -4.486 0.248 1.00 0.00 H new ATOM 0 HD12 LEU B 20 5.723 -2.805 -0.307 1.00 0.00 H new ATOM 0 HD13 LEU B 20 4.587 -3.188 1.009 1.00 0.00 H new ATOM 0 HD21 LEU B 20 3.493 -5.758 -0.287 1.00 0.00 H new ATOM 0 HD22 LEU B 20 2.464 -4.509 0.452 1.00 0.00 H new ATOM 0 HD23 LEU B 20 2.187 -5.007 -1.234 1.00 0.00 H new ATOM 1056 N GLN B 21 2.050 -0.013 -2.867 1.00 0.00 N ATOM 1057 CA GLN B 21 1.268 1.215 -2.931 1.00 0.00 C ATOM 1058 C GLN B 21 0.208 1.123 -4.023 1.00 0.00 C ATOM 1059 O GLN B 21 -0.927 1.562 -3.838 1.00 0.00 O ATOM 1060 CB GLN B 21 2.182 2.414 -3.191 1.00 0.00 C ATOM 1061 CG GLN B 21 1.558 3.748 -2.810 1.00 0.00 C ATOM 1062 CD GLN B 21 1.668 4.778 -3.917 1.00 0.00 C ATOM 1063 OE1 GLN B 21 0.660 5.253 -4.441 1.00 0.00 O ATOM 1064 NE2 GLN B 21 2.896 5.131 -4.278 1.00 0.00 N ATOM 0 H GLN B 21 3.043 0.109 -3.064 1.00 0.00 H new ATOM 0 HA GLN B 21 0.768 1.351 -1.972 1.00 0.00 H new ATOM 0 HB2 GLN B 21 3.108 2.282 -2.632 1.00 0.00 H new ATOM 0 HB3 GLN B 21 2.448 2.435 -4.248 1.00 0.00 H new ATOM 0 HG2 GLN B 21 0.507 3.596 -2.562 1.00 0.00 H new ATOM 0 HG3 GLN B 21 2.045 4.130 -1.913 1.00 0.00 H new ATOM 0 HE21 GLN B 21 3.703 4.712 -3.817 1.00 0.00 H new ATOM 0 HE22 GLN B 21 3.032 5.821 -5.017 1.00 0.00 H new ATOM 1073 N LYS B 22 0.583 0.546 -5.160 1.00 0.00 N ATOM 1074 CA LYS B 22 -0.342 0.396 -6.278 1.00 0.00 C ATOM 1075 C LYS B 22 -1.512 -0.506 -5.893 1.00 0.00 C ATOM 1076 O LYS B 22 -2.664 -0.218 -6.219 1.00 0.00 O ATOM 1077 CB LYS B 22 0.384 -0.181 -7.495 1.00 0.00 C ATOM 1078 CG LYS B 22 -0.295 0.137 -8.816 1.00 0.00 C ATOM 1079 CD LYS B 22 -1.249 -0.971 -9.233 1.00 0.00 C ATOM 1080 CE LYS B 22 -2.696 -0.592 -8.960 1.00 0.00 C ATOM 1081 NZ LYS B 22 -3.464 -0.391 -10.220 1.00 0.00 N ATOM 0 H LYS B 22 1.518 0.176 -5.332 1.00 0.00 H new ATOM 0 HA LYS B 22 -0.732 1.382 -6.532 1.00 0.00 H new ATOM 0 HB2 LYS B 22 1.403 0.206 -7.517 1.00 0.00 H new ATOM 0 HB3 LYS B 22 0.457 -1.263 -7.385 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -0.842 1.076 -8.728 1.00 0.00 H new ATOM 0 HG3 LYS B 22 0.460 0.279 -9.589 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -1.121 -1.182 -10.295 1.00 0.00 H new ATOM 0 HD3 LYS B 22 -1.003 -1.886 -8.694 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -3.170 -1.374 -8.366 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -2.726 0.322 -8.367 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -4.445 -0.134 -9.991 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -3.027 0.372 -10.775 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -3.457 -1.271 -10.775 1.00 0.00 H new ATOM 1095 N GLU B 23 -1.205 -1.598 -5.200 1.00 0.00 N ATOM 1096 CA GLU B 23 -2.229 -2.544 -4.770 1.00 0.00 C ATOM 1097 C GLU B 23 -3.233 -1.879 -3.832 1.00 0.00 C ATOM 1098 O GLU B 23 -4.438 -2.130 -3.916 1.00 0.00 O ATOM 1099 CB GLU B 23 -1.585 -3.744 -4.077 1.00 0.00 C ATOM 1100 CG GLU B 23 -1.948 -5.079 -4.707 1.00 0.00 C ATOM 1101 CD GLU B 23 -3.298 -5.592 -4.245 1.00 0.00 C ATOM 1102 OE1 GLU B 23 -4.241 -4.780 -4.148 1.00 0.00 O ATOM 1103 OE2 GLU B 23 -3.412 -6.808 -3.979 1.00 0.00 O ATOM 0 H GLU B 23 -0.256 -1.850 -4.924 1.00 0.00 H new ATOM 0 HA GLU B 23 -2.763 -2.887 -5.656 1.00 0.00 H new ATOM 0 HB2 GLU B 23 -0.502 -3.625 -4.096 1.00 0.00 H new ATOM 0 HB3 GLU B 23 -1.886 -3.752 -3.029 1.00 0.00 H new ATOM 0 HG2 GLU B 23 -1.955 -4.975 -5.792 1.00 0.00 H new ATOM 0 HG3 GLU B 23 -1.181 -5.813 -4.462 1.00 0.00 H new ATOM 1110 N ILE B 24 -2.734 -1.028 -2.940 1.00 0.00 N ATOM 1111 CA ILE B 24 -3.602 -0.334 -1.993 1.00 0.00 C ATOM 1112 C ILE B 24 -4.566 0.589 -2.741 1.00 0.00 C ATOM 1113 O ILE B 24 -5.725 0.742 -2.356 1.00 0.00 O ATOM 1114 CB ILE B 24 -2.794 0.460 -0.911 1.00 0.00 C ATOM 1115 CG1 ILE B 24 -2.571 1.928 -1.303 1.00 0.00 C ATOM 1116 CG2 ILE B 24 -1.455 -0.208 -0.636 1.00 0.00 C ATOM 1117 CD1 ILE B 24 -3.695 2.839 -0.857 1.00 0.00 C ATOM 0 H ILE B 24 -1.743 -0.804 -2.853 1.00 0.00 H new ATOM 0 HA ILE B 24 -4.175 -1.092 -1.459 1.00 0.00 H new ATOM 0 HB ILE B 24 -3.398 0.448 -0.004 1.00 0.00 H new ATOM 0 HG12 ILE B 24 -1.635 2.276 -0.867 1.00 0.00 H new ATOM 0 HG13 ILE B 24 -2.464 1.997 -2.386 1.00 0.00 H new ATOM 0 HG21 ILE B 24 -0.912 0.362 0.118 1.00 0.00 H new ATOM 0 HG22 ILE B 24 -1.622 -1.223 -0.274 1.00 0.00 H new ATOM 0 HG23 ILE B 24 -0.870 -0.242 -1.555 1.00 0.00 H new ATOM 0 HD11 ILE B 24 -3.478 3.862 -1.164 1.00 0.00 H new ATOM 0 HD12 ILE B 24 -4.630 2.514 -1.314 1.00 0.00 H new ATOM 0 HD13 ILE B 24 -3.788 2.798 0.228 1.00 0.00 H new ATOM 1129 N GLU B 25 -4.070 1.194 -3.817 1.00 0.00 N ATOM 1130 CA GLU B 25 -4.874 2.096 -4.630 1.00 0.00 C ATOM 1131 C GLU B 25 -6.073 1.362 -5.215 1.00 0.00 C ATOM 1132 O GLU B 25 -7.192 1.872 -5.201 1.00 0.00 O ATOM 1133 CB GLU B 25 -4.029 2.697 -5.755 1.00 0.00 C ATOM 1134 CG GLU B 25 -4.701 3.857 -6.468 1.00 0.00 C ATOM 1135 CD GLU B 25 -3.888 4.373 -7.639 1.00 0.00 C ATOM 1136 OE1 GLU B 25 -3.093 3.590 -8.199 1.00 0.00 O ATOM 1137 OE2 GLU B 25 -4.047 5.560 -7.996 1.00 0.00 O ATOM 0 H GLU B 25 -3.112 1.074 -4.145 1.00 0.00 H new ATOM 0 HA GLU B 25 -5.235 2.902 -3.991 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -3.079 3.036 -5.343 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -3.801 1.918 -6.482 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -5.682 3.541 -6.823 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -4.865 4.668 -5.759 1.00 0.00 H new ATOM 1144 N ARG B 26 -5.832 0.156 -5.721 1.00 0.00 N ATOM 1145 CA ARG B 26 -6.899 -0.651 -6.300 1.00 0.00 C ATOM 1146 C ARG B 26 -8.012 -0.858 -5.282 1.00 0.00 C ATOM 1147 O ARG B 26 -9.187 -0.614 -5.568 1.00 0.00 O ATOM 1148 CB ARG B 26 -6.353 -2.003 -6.763 1.00 0.00 C ATOM 1149 CG ARG B 26 -7.417 -2.922 -7.340 1.00 0.00 C ATOM 1150 CD ARG B 26 -6.799 -4.045 -8.160 1.00 0.00 C ATOM 1151 NE ARG B 26 -7.660 -5.223 -8.211 1.00 0.00 N ATOM 1152 CZ ARG B 26 -7.731 -6.125 -7.238 1.00 0.00 C ATOM 1153 NH1 ARG B 26 -6.994 -5.983 -6.144 1.00 0.00 N ATOM 1154 NH2 ARG B 26 -8.538 -7.170 -7.359 1.00 0.00 N ATOM 0 H ARG B 26 -4.911 -0.282 -5.742 1.00 0.00 H new ATOM 0 HA ARG B 26 -7.304 -0.124 -7.164 1.00 0.00 H new ATOM 0 HB2 ARG B 26 -5.582 -1.836 -7.515 1.00 0.00 H new ATOM 0 HB3 ARG B 26 -5.873 -2.500 -5.920 1.00 0.00 H new ATOM 0 HG2 ARG B 26 -8.011 -3.346 -6.530 1.00 0.00 H new ATOM 0 HG3 ARG B 26 -8.097 -2.345 -7.966 1.00 0.00 H new ATOM 0 HD2 ARG B 26 -6.608 -3.691 -9.173 1.00 0.00 H new ATOM 0 HD3 ARG B 26 -5.835 -4.319 -7.731 1.00 0.00 H new ATOM 0 HE ARG B 26 -8.239 -5.361 -9.039 1.00 0.00 H new ATOM 0 HH11 ARG B 26 -6.372 -5.180 -6.049 1.00 0.00 H new ATOM 0 HH12 ARG B 26 -7.050 -6.676 -5.398 1.00 0.00 H new ATOM 0 HH21 ARG B 26 -9.105 -7.282 -8.200 1.00 0.00 H new ATOM 0 HH22 ARG B 26 -8.592 -7.862 -6.612 1.00 0.00 H new ATOM 1168 N HIS B 27 -7.634 -1.297 -4.085 1.00 0.00 N ATOM 1169 CA HIS B 27 -8.599 -1.524 -3.018 1.00 0.00 C ATOM 1170 C HIS B 27 -9.265 -0.211 -2.613 1.00 0.00 C ATOM 1171 O HIS B 27 -10.376 -0.205 -2.084 1.00 0.00 O ATOM 1172 CB HIS B 27 -7.913 -2.158 -1.806 1.00 0.00 C ATOM 1173 CG HIS B 27 -8.413 -3.533 -1.488 1.00 0.00 C ATOM 1174 ND1 HIS B 27 -9.621 -3.768 -0.863 1.00 0.00 N ATOM 1175 CD2 HIS B 27 -7.864 -4.750 -1.711 1.00 0.00 C ATOM 1176 CE1 HIS B 27 -9.792 -5.070 -0.715 1.00 0.00 C ATOM 1177 NE2 HIS B 27 -8.740 -5.687 -1.222 1.00 0.00 N ATOM 0 H HIS B 27 -6.668 -1.502 -3.831 1.00 0.00 H new ATOM 0 HA HIS B 27 -9.365 -2.207 -3.387 1.00 0.00 H new ATOM 0 HB2 HIS B 27 -6.839 -2.204 -1.989 1.00 0.00 H new ATOM 0 HB3 HIS B 27 -8.061 -1.516 -0.938 1.00 0.00 H new ATOM 0 HD2 HIS B 27 -6.914 -4.947 -2.185 1.00 0.00 H new ATOM 0 HE1 HIS B 27 -10.646 -5.548 -0.258 1.00 0.00 H new ATOM 0 HE2 HIS B 27 -8.601 -6.697 -1.246 1.00 0.00 H new ATOM 1186 N LYS B 28 -8.577 0.899 -2.868 1.00 0.00 N ATOM 1187 CA LYS B 28 -9.100 2.218 -2.534 1.00 0.00 C ATOM 1188 C LYS B 28 -10.131 2.671 -3.562 1.00 0.00 C ATOM 1189 O LYS B 28 -11.000 3.489 -3.264 1.00 0.00 O ATOM 1190 CB LYS B 28 -7.961 3.236 -2.453 1.00 0.00 C ATOM 1191 CG LYS B 28 -8.311 4.479 -1.652 1.00 0.00 C ATOM 1192 CD LYS B 28 -7.874 5.746 -2.369 1.00 0.00 C ATOM 1193 CE LYS B 28 -6.400 6.036 -2.138 1.00 0.00 C ATOM 1194 NZ LYS B 28 -5.972 7.300 -2.799 1.00 0.00 N ATOM 0 H LYS B 28 -7.656 0.910 -3.305 1.00 0.00 H new ATOM 0 HA LYS B 28 -9.588 2.152 -1.562 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -7.090 2.759 -2.005 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -7.678 3.533 -3.463 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -9.387 4.510 -1.479 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -7.832 4.430 -0.674 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -8.063 5.644 -3.438 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -8.471 6.588 -2.019 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -6.207 6.103 -1.067 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -5.803 5.207 -2.519 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -4.961 7.462 -2.617 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -6.132 7.227 -3.824 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -6.523 8.095 -2.418 1.00 0.00 H new ATOM 1208 N GLN B 29 -10.030 2.130 -4.772 1.00 0.00 N ATOM 1209 CA GLN B 29 -10.956 2.477 -5.842 1.00 0.00 C ATOM 1210 C GLN B 29 -12.292 1.771 -5.641 1.00 0.00 C ATOM 1211 O GLN B 29 -13.354 2.353 -5.864 1.00 0.00 O ATOM 1212 CB GLN B 29 -10.365 2.100 -7.201 1.00 0.00 C ATOM 1213 CG GLN B 29 -11.008 2.830 -8.368 1.00 0.00 C ATOM 1214 CD GLN B 29 -10.052 3.780 -9.061 1.00 0.00 C ATOM 1215 OE1 GLN B 29 -9.203 3.359 -9.849 1.00 0.00 O ATOM 1216 NE2 GLN B 29 -10.182 5.069 -8.770 1.00 0.00 N ATOM 0 H GLN B 29 -9.316 1.450 -5.035 1.00 0.00 H new ATOM 0 HA GLN B 29 -11.121 3.554 -5.816 1.00 0.00 H new ATOM 0 HB2 GLN B 29 -9.296 2.313 -7.195 1.00 0.00 H new ATOM 0 HB3 GLN B 29 -10.475 1.026 -7.350 1.00 0.00 H new ATOM 0 HG2 GLN B 29 -11.376 2.100 -9.090 1.00 0.00 H new ATOM 0 HG3 GLN B 29 -11.873 3.388 -8.010 1.00 0.00 H new ATOM 0 HE21 GLN B 29 -10.899 5.373 -8.112 1.00 0.00 H new ATOM 0 HE22 GLN B 29 -9.565 5.755 -9.205 1.00 0.00 H new ATOM 1225 N SER B 30 -12.230 0.514 -5.214 1.00 0.00 N ATOM 1226 CA SER B 30 -13.435 -0.272 -4.979 1.00 0.00 C ATOM 1227 C SER B 30 -14.184 0.241 -3.753 1.00 0.00 C ATOM 1228 O SER B 30 -15.412 0.324 -3.755 1.00 0.00 O ATOM 1229 CB SER B 30 -13.080 -1.749 -4.796 1.00 0.00 C ATOM 1230 OG SER B 30 -13.061 -2.427 -6.039 1.00 0.00 O ATOM 0 H SER B 30 -11.359 0.019 -5.024 1.00 0.00 H new ATOM 0 HA SER B 30 -14.083 -0.169 -5.849 1.00 0.00 H new ATOM 0 HB2 SER B 30 -12.105 -1.835 -4.316 1.00 0.00 H new ATOM 0 HB3 SER B 30 -13.804 -2.221 -4.132 1.00 0.00 H new ATOM 0 HG SER B 30 -12.830 -3.368 -5.895 1.00 0.00 H new ATOM 1236 N ILE B 31 -13.438 0.585 -2.708 1.00 0.00 N ATOM 1237 CA ILE B 31 -14.034 1.091 -1.479 1.00 0.00 C ATOM 1238 C ILE B 31 -14.481 2.539 -1.649 1.00 0.00 C ATOM 1239 O ILE B 31 -15.416 2.992 -0.989 1.00 0.00 O ATOM 1240 CB ILE B 31 -13.045 0.996 -0.303 1.00 0.00 C ATOM 1241 CG1 ILE B 31 -13.672 1.531 0.984 1.00 0.00 C ATOM 1242 CG2 ILE B 31 -11.767 1.751 -0.624 1.00 0.00 C ATOM 1243 CD1 ILE B 31 -14.601 0.546 1.653 1.00 0.00 C ATOM 0 H ILE B 31 -12.420 0.522 -2.689 1.00 0.00 H new ATOM 0 HA ILE B 31 -14.904 0.471 -1.260 1.00 0.00 H new ATOM 0 HB ILE B 31 -12.801 -0.055 -0.149 1.00 0.00 H new ATOM 0 HG12 ILE B 31 -12.879 1.802 1.681 1.00 0.00 H new ATOM 0 HG13 ILE B 31 -14.223 2.444 0.759 1.00 0.00 H new ATOM 0 HG21 ILE B 31 -11.078 1.674 0.217 1.00 0.00 H new ATOM 0 HG22 ILE B 31 -11.304 1.322 -1.512 1.00 0.00 H new ATOM 0 HG23 ILE B 31 -12.000 2.800 -0.807 1.00 0.00 H new ATOM 0 HD11 ILE B 31 -15.011 0.991 2.560 1.00 0.00 H new ATOM 0 HD12 ILE B 31 -15.415 0.294 0.973 1.00 0.00 H new ATOM 0 HD13 ILE B 31 -14.049 -0.358 1.909 1.00 0.00 H new