USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 199 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 Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 MET CE :methyl -167:sc=-0.00116 (180deg=-0.174) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N LYS A 2 1.805 16.286 7.747 1.00 0.00 N ATOM 26 CA LYS A 2 2.133 14.847 7.867 1.00 0.00 C ATOM 27 C LYS A 2 1.100 13.945 7.184 1.00 0.00 C ATOM 28 O LYS A 2 1.484 13.034 6.457 1.00 0.00 O ATOM 29 CB LYS A 2 2.324 14.427 9.337 1.00 0.00 C ATOM 30 CG LYS A 2 3.386 15.266 10.071 1.00 0.00 C ATOM 31 CD LYS A 2 3.895 14.566 11.341 1.00 0.00 C ATOM 32 CE LYS A 2 4.935 13.481 11.008 1.00 0.00 C ATOM 33 NZ LYS A 2 6.298 13.851 11.473 1.00 0.00 N ATOM 0 HA LYS A 2 3.079 14.712 7.343 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.372 14.517 9.861 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.610 13.376 9.374 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.224 15.456 9.401 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.963 16.235 10.336 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.338 15.303 12.011 1.00 0.00 H new ATOM 0 HD3 LYS A 2 3.056 14.116 11.871 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.638 12.540 11.471 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.953 13.315 9.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.966 13.093 11.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.594 14.735 11.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.289 13.984 12.504 1.00 0.00 H new ATOM 47 N LYS A 3 -0.198 14.230 7.350 1.00 0.00 N ATOM 48 CA LYS A 3 -1.309 13.469 6.737 1.00 0.00 C ATOM 49 C LYS A 3 -1.173 13.364 5.210 1.00 0.00 C ATOM 50 O LYS A 3 -1.291 12.276 4.648 1.00 0.00 O ATOM 51 CB LYS A 3 -2.672 14.070 7.141 1.00 0.00 C ATOM 52 CG LYS A 3 -2.887 14.165 8.668 1.00 0.00 C ATOM 53 CD LYS A 3 -4.279 13.662 9.090 1.00 0.00 C ATOM 54 CE LYS A 3 -4.635 14.009 10.547 1.00 0.00 C ATOM 55 NZ LYS A 3 -3.790 13.292 11.540 1.00 0.00 N ATOM 0 H LYS A 3 -0.518 15.010 7.924 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.256 12.451 7.124 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.761 15.067 6.709 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.468 13.463 6.709 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.121 13.581 9.178 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.764 15.200 8.987 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.030 14.093 8.427 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.322 12.581 8.960 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.527 15.083 10.695 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.682 13.766 10.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -4.076 13.566 12.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -3.911 12.266 11.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -2.792 13.542 11.391 1.00 0.00 H new ATOM 69 N LEU A 4 -0.864 14.485 4.549 1.00 0.00 N ATOM 70 CA LEU A 4 -0.603 14.571 3.103 1.00 0.00 C ATOM 71 C LEU A 4 0.681 13.833 2.697 1.00 0.00 C ATOM 72 O LEU A 4 0.678 13.108 1.702 1.00 0.00 O ATOM 73 CB LEU A 4 -0.533 16.049 2.664 1.00 0.00 C ATOM 74 CG LEU A 4 -1.878 16.728 2.330 1.00 0.00 C ATOM 75 CD1 LEU A 4 -2.468 16.198 1.022 1.00 0.00 C ATOM 76 CD2 LEU A 4 -2.931 16.592 3.431 1.00 0.00 C ATOM 0 H LEU A 4 -0.786 15.387 5.018 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.431 14.079 2.593 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -0.050 16.619 3.458 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.111 16.115 1.787 1.00 0.00 H new ATOM 0 HG LEU A 4 -1.633 17.786 2.232 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.415 16.700 0.820 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.773 16.392 0.205 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.637 15.125 1.108 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.848 17.095 3.122 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.138 15.537 3.608 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.559 17.048 4.349 1.00 0.00 H new ATOM 88 N PHE A 5 1.767 13.973 3.466 1.00 0.00 N ATOM 89 CA PHE A 5 3.009 13.234 3.220 1.00 0.00 C ATOM 90 C PHE A 5 2.773 11.717 3.248 1.00 0.00 C ATOM 91 O PHE A 5 3.079 11.033 2.270 1.00 0.00 O ATOM 92 CB PHE A 5 4.085 13.656 4.228 1.00 0.00 C ATOM 93 CG PHE A 5 5.432 13.009 3.967 1.00 0.00 C ATOM 94 CD1 PHE A 5 6.263 13.513 2.950 1.00 0.00 C ATOM 95 CD2 PHE A 5 5.849 11.894 4.721 1.00 0.00 C ATOM 96 CE1 PHE A 5 7.514 12.919 2.698 1.00 0.00 C ATOM 97 CE2 PHE A 5 7.101 11.303 4.473 1.00 0.00 C ATOM 98 CZ PHE A 5 7.935 11.818 3.465 1.00 0.00 C ATOM 0 H PHE A 5 1.809 14.598 4.271 1.00 0.00 H new ATOM 0 HA PHE A 5 3.364 13.482 2.220 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.197 14.740 4.198 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.753 13.398 5.234 1.00 0.00 H new ATOM 0 HD1 PHE A 5 5.940 14.358 2.361 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.206 11.493 5.491 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.150 13.308 1.917 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.422 10.453 5.057 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.899 11.368 3.280 1.00 0.00 H new ATOM 108 N ILE A 6 2.162 11.207 4.327 1.00 0.00 N ATOM 109 CA ILE A 6 1.789 9.796 4.519 1.00 0.00 C ATOM 110 C ILE A 6 0.893 9.303 3.370 1.00 0.00 C ATOM 111 O ILE A 6 1.100 8.199 2.873 1.00 0.00 O ATOM 112 CB ILE A 6 1.126 9.584 5.905 1.00 0.00 C ATOM 113 CG1 ILE A 6 2.099 9.930 7.060 1.00 0.00 C ATOM 114 CG2 ILE A 6 0.655 8.127 6.079 1.00 0.00 C ATOM 115 CD1 ILE A 6 1.378 10.232 8.382 1.00 0.00 C ATOM 0 H ILE A 6 1.903 11.790 5.123 1.00 0.00 H new ATOM 0 HA ILE A 6 2.697 9.194 4.500 1.00 0.00 H new ATOM 0 HB ILE A 6 0.267 10.254 5.945 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.787 9.098 7.210 1.00 0.00 H new ATOM 0 HG13 ILE A 6 2.700 10.793 6.775 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.194 8.008 7.060 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -0.073 7.885 5.305 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.510 7.456 5.996 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.113 10.467 9.152 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.710 11.083 8.246 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.798 9.361 8.688 1.00 0.00 H new ATOM 127 N MET A 7 -0.063 10.113 2.900 1.00 0.00 N ATOM 128 CA MET A 7 -0.911 9.801 1.738 1.00 0.00 C ATOM 129 C MET A 7 -0.085 9.525 0.468 1.00 0.00 C ATOM 130 O MET A 7 -0.323 8.525 -0.215 1.00 0.00 O ATOM 131 CB MET A 7 -1.912 10.947 1.499 1.00 0.00 C ATOM 132 CG MET A 7 -3.275 10.687 2.148 1.00 0.00 C ATOM 133 SD MET A 7 -4.386 9.609 1.196 1.00 0.00 S ATOM 134 CE MET A 7 -4.824 10.726 -0.172 1.00 0.00 C ATOM 0 H MET A 7 -0.274 11.018 3.321 1.00 0.00 H new ATOM 0 HA MET A 7 -1.457 8.885 1.963 1.00 0.00 H new ATOM 0 HB2 MET A 7 -1.497 11.874 1.894 1.00 0.00 H new ATOM 0 HB3 MET A 7 -2.046 11.089 0.427 1.00 0.00 H new ATOM 0 HG2 MET A 7 -3.114 10.241 3.130 1.00 0.00 H new ATOM 0 HG3 MET A 7 -3.772 11.644 2.310 1.00 0.00 H new ATOM 0 HE1 MET A 7 -5.670 10.314 -0.721 1.00 0.00 H new ATOM 0 HE2 MET A 7 -5.092 11.704 0.228 1.00 0.00 H new ATOM 0 HE3 MET A 7 -3.972 10.830 -0.844 1.00 0.00 H new ATOM 144 N ILE A 8 0.892 10.384 0.147 1.00 0.00 N ATOM 145 CA ILE A 8 1.746 10.246 -1.046 1.00 0.00 C ATOM 146 C ILE A 8 2.690 9.039 -0.920 1.00 0.00 C ATOM 147 O ILE A 8 2.688 8.157 -1.784 1.00 0.00 O ATOM 148 CB ILE A 8 2.540 11.553 -1.304 1.00 0.00 C ATOM 149 CG1 ILE A 8 1.587 12.741 -1.555 1.00 0.00 C ATOM 150 CG2 ILE A 8 3.500 11.374 -2.501 1.00 0.00 C ATOM 151 CD1 ILE A 8 2.261 14.110 -1.372 1.00 0.00 C ATOM 0 H ILE A 8 1.116 11.203 0.712 1.00 0.00 H new ATOM 0 HA ILE A 8 1.099 10.067 -1.905 1.00 0.00 H new ATOM 0 HB ILE A 8 3.127 11.772 -0.412 1.00 0.00 H new ATOM 0 HG12 ILE A 8 1.190 12.672 -2.568 1.00 0.00 H new ATOM 0 HG13 ILE A 8 0.739 12.667 -0.874 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.049 12.300 -2.668 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.203 10.569 -2.286 1.00 0.00 H new ATOM 0 HG23 ILE A 8 2.926 11.126 -3.394 1.00 0.00 H new ATOM 0 HD11 ILE A 8 1.536 14.901 -1.563 1.00 0.00 H new ATOM 0 HD12 ILE A 8 2.634 14.198 -0.352 1.00 0.00 H new ATOM 0 HD13 ILE A 8 3.092 14.203 -2.071 1.00 0.00 H new ATOM 163 N VAL A 9 3.464 8.956 0.169 1.00 0.00 N ATOM 164 CA VAL A 9 4.451 7.871 0.377 1.00 0.00 C ATOM 165 C VAL A 9 3.796 6.505 0.620 1.00 0.00 C ATOM 166 O VAL A 9 4.328 5.471 0.208 1.00 0.00 O ATOM 167 CB VAL A 9 5.463 8.195 1.497 1.00 0.00 C ATOM 168 CG1 VAL A 9 6.190 9.515 1.209 1.00 0.00 C ATOM 169 CG2 VAL A 9 4.861 8.227 2.901 1.00 0.00 C ATOM 0 H VAL A 9 3.430 9.632 0.932 1.00 0.00 H new ATOM 0 HA VAL A 9 5.003 7.805 -0.561 1.00 0.00 H new ATOM 0 HB VAL A 9 6.172 7.367 1.490 1.00 0.00 H new ATOM 0 HG11 VAL A 9 6.898 9.723 2.011 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.726 9.436 0.263 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.463 10.325 1.148 1.00 0.00 H new ATOM 0 HG21 VAL A 9 5.641 8.462 3.626 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.083 8.989 2.946 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.430 7.253 3.134 1.00 0.00 H new ATOM 179 N GLY A 10 2.603 6.497 1.221 1.00 0.00 N ATOM 180 CA GLY A 10 1.782 5.313 1.474 1.00 0.00 C ATOM 181 C GLY A 10 1.232 4.664 0.203 1.00 0.00 C ATOM 182 O GLY A 10 0.879 3.488 0.237 1.00 0.00 O ATOM 0 H GLY A 10 2.165 7.354 1.559 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.376 4.579 2.018 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.949 5.591 2.120 1.00 0.00 H new ATOM 186 N GLY A 11 1.180 5.385 -0.924 1.00 0.00 N ATOM 187 CA GLY A 11 0.772 4.834 -2.219 1.00 0.00 C ATOM 188 C GLY A 11 1.856 3.901 -2.773 1.00 0.00 C ATOM 189 O GLY A 11 1.584 2.748 -3.116 1.00 0.00 O ATOM 0 H GLY A 11 1.422 6.375 -0.961 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.165 4.288 -2.109 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.587 5.645 -2.924 1.00 0.00 H new ATOM 193 N LEU A 12 3.104 4.385 -2.795 1.00 0.00 N ATOM 194 CA LEU A 12 4.309 3.646 -3.186 1.00 0.00 C ATOM 195 C LEU A 12 4.528 2.377 -2.347 1.00 0.00 C ATOM 196 O LEU A 12 4.583 1.272 -2.890 1.00 0.00 O ATOM 197 CB LEU A 12 5.526 4.601 -3.110 1.00 0.00 C ATOM 198 CG LEU A 12 6.353 4.707 -4.401 1.00 0.00 C ATOM 199 CD1 LEU A 12 6.940 3.359 -4.826 1.00 0.00 C ATOM 200 CD2 LEU A 12 5.522 5.306 -5.537 1.00 0.00 C ATOM 0 H LEU A 12 3.310 5.348 -2.528 1.00 0.00 H new ATOM 0 HA LEU A 12 4.182 3.296 -4.210 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.171 5.596 -2.842 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.180 4.268 -2.304 1.00 0.00 H new ATOM 0 HG LEU A 12 7.187 5.374 -4.185 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.516 3.486 -5.743 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.591 2.981 -4.038 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.132 2.649 -5.000 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.131 5.370 -6.439 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.656 4.672 -5.728 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.186 6.304 -5.255 1.00 0.00 H new ATOM 278 N ILE A 17 2.082 -4.102 0.048 1.00 0.00 N ATOM 279 CA ILE A 17 0.972 -4.633 0.856 1.00 0.00 C ATOM 280 C ILE A 17 -0.135 -5.189 -0.056 1.00 0.00 C ATOM 281 O ILE A 17 -0.545 -6.339 0.088 1.00 0.00 O ATOM 282 CB ILE A 17 0.425 -3.558 1.829 1.00 0.00 C ATOM 283 CG1 ILE A 17 1.531 -3.045 2.783 1.00 0.00 C ATOM 284 CG2 ILE A 17 -0.753 -4.149 2.632 1.00 0.00 C ATOM 285 CD1 ILE A 17 1.159 -1.740 3.499 1.00 0.00 C ATOM 0 HA ILE A 17 1.350 -5.454 1.465 1.00 0.00 H new ATOM 0 HB ILE A 17 0.077 -2.705 1.247 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.743 -3.812 3.528 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.448 -2.891 2.215 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -1.140 -3.395 3.318 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.543 -4.456 1.947 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.409 -5.013 3.200 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.978 -1.437 4.152 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.975 -0.959 2.761 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.259 -1.895 4.094 1.00 0.00 H new ATOM 297 N VAL A 18 -0.599 -4.393 -1.024 1.00 0.00 N ATOM 298 CA VAL A 18 -1.653 -4.750 -1.990 1.00 0.00 C ATOM 299 C VAL A 18 -1.295 -6.015 -2.776 1.00 0.00 C ATOM 300 O VAL A 18 -2.153 -6.878 -2.956 1.00 0.00 O ATOM 301 CB VAL A 18 -1.950 -3.565 -2.934 1.00 0.00 C ATOM 302 CG1 VAL A 18 -2.940 -3.920 -4.052 1.00 0.00 C ATOM 303 CG2 VAL A 18 -2.566 -2.380 -2.173 1.00 0.00 C ATOM 0 H VAL A 18 -0.241 -3.448 -1.165 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.560 -4.971 -1.428 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.982 -3.306 -3.363 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.107 -3.046 -4.681 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.531 -4.729 -4.657 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.886 -4.237 -3.613 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.762 -1.564 -2.868 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.501 -2.693 -1.708 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.873 -2.042 -1.403 1.00 0.00 H new ATOM 313 N PHE A 19 -0.036 -6.178 -3.195 1.00 0.00 N ATOM 314 CA PHE A 19 0.455 -7.387 -3.867 1.00 0.00 C ATOM 315 C PHE A 19 0.326 -8.641 -2.983 1.00 0.00 C ATOM 316 O PHE A 19 -0.142 -9.681 -3.451 1.00 0.00 O ATOM 317 CB PHE A 19 1.905 -7.166 -4.321 1.00 0.00 C ATOM 318 CG PHE A 19 2.503 -8.339 -5.077 1.00 0.00 C ATOM 319 CD1 PHE A 19 1.934 -8.756 -6.297 1.00 0.00 C ATOM 320 CD2 PHE A 19 3.625 -9.020 -4.565 1.00 0.00 C ATOM 321 CE1 PHE A 19 2.477 -9.847 -6.996 1.00 0.00 C ATOM 322 CE2 PHE A 19 4.172 -10.109 -5.269 1.00 0.00 C ATOM 323 CZ PHE A 19 3.598 -10.524 -6.483 1.00 0.00 C ATOM 0 H PHE A 19 0.682 -5.463 -3.075 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.170 -7.569 -4.741 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.945 -6.280 -4.955 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.521 -6.959 -3.446 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.077 -8.235 -6.696 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.066 -8.706 -3.631 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.033 -10.166 -7.928 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.034 -10.627 -4.876 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.017 -11.361 -7.021 1.00 0.00 H new ATOM 333 N ALA A 20 0.683 -8.543 -1.698 1.00 0.00 N ATOM 334 CA ALA A 20 0.510 -9.626 -0.728 1.00 0.00 C ATOM 335 C ALA A 20 -0.974 -10.014 -0.562 1.00 0.00 C ATOM 336 O ALA A 20 -1.313 -11.199 -0.615 1.00 0.00 O ATOM 337 CB ALA A 20 1.152 -9.210 0.604 1.00 0.00 C ATOM 0 H ALA A 20 1.103 -7.703 -1.300 1.00 0.00 H new ATOM 0 HA ALA A 20 1.012 -10.521 -1.096 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.028 -10.011 1.333 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.214 -9.019 0.452 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.670 -8.305 0.973 1.00 0.00 H new ATOM 343 N VAL A 21 -1.868 -9.025 -0.419 1.00 0.00 N ATOM 344 CA VAL A 21 -3.327 -9.237 -0.329 1.00 0.00 C ATOM 345 C VAL A 21 -3.897 -9.848 -1.621 1.00 0.00 C ATOM 346 O VAL A 21 -4.729 -10.749 -1.554 1.00 0.00 O ATOM 347 CB VAL A 21 -4.079 -7.945 0.055 1.00 0.00 C ATOM 348 CG1 VAL A 21 -5.592 -8.180 0.173 1.00 0.00 C ATOM 349 CG2 VAL A 21 -3.611 -7.411 1.417 1.00 0.00 C ATOM 0 H VAL A 21 -1.599 -8.043 -0.362 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.487 -9.956 0.474 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.864 -7.231 -0.740 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.085 -7.247 0.445 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.981 -8.531 -0.783 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.785 -8.929 0.941 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.159 -6.501 1.659 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.797 -8.161 2.185 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.544 -7.191 1.375 1.00 0.00 H new ATOM 359 N LEU A 22 -3.442 -9.417 -2.802 1.00 0.00 N ATOM 360 CA LEU A 22 -3.845 -10.005 -4.088 1.00 0.00 C ATOM 361 C LEU A 22 -3.415 -11.477 -4.197 1.00 0.00 C ATOM 362 O LEU A 22 -4.201 -12.323 -4.630 1.00 0.00 O ATOM 363 CB LEU A 22 -3.250 -9.185 -5.250 1.00 0.00 C ATOM 364 CG LEU A 22 -4.154 -8.026 -5.704 1.00 0.00 C ATOM 365 CD1 LEU A 22 -3.359 -7.054 -6.575 1.00 0.00 C ATOM 366 CD2 LEU A 22 -5.334 -8.540 -6.537 1.00 0.00 C ATOM 0 H LEU A 22 -2.780 -8.646 -2.895 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.933 -9.975 -4.146 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.283 -8.784 -4.945 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.068 -9.847 -6.096 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.525 -7.530 -4.807 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.007 -6.237 -6.892 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.522 -6.653 -6.003 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.980 -7.578 -7.452 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.956 -7.699 -6.844 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.958 -9.055 -7.421 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.928 -9.231 -5.939 1.00 0.00 H new ATOM 378 N SER A 23 -2.183 -11.792 -3.785 1.00 0.00 N ATOM 379 CA SER A 23 -1.645 -13.156 -3.806 1.00 0.00 C ATOM 380 C SER A 23 -2.409 -14.095 -2.861 1.00 0.00 C ATOM 381 O SER A 23 -2.849 -15.163 -3.290 1.00 0.00 O ATOM 382 CB SER A 23 -0.146 -13.141 -3.483 1.00 0.00 C ATOM 383 OG SER A 23 0.448 -14.381 -3.836 1.00 0.00 O ATOM 0 H SER A 23 -1.525 -11.101 -3.424 1.00 0.00 H new ATOM 0 HA SER A 23 -1.781 -13.550 -4.813 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.341 -12.330 -4.024 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.002 -12.949 -2.420 1.00 0.00 H new ATOM 0 HG SER A 23 1.405 -14.357 -3.626 1.00 0.00 H new ATOM 389 N ILE A 24 -2.635 -13.698 -1.597 1.00 0.00 N ATOM 390 CA ILE A 24 -3.404 -14.504 -0.628 1.00 0.00 C ATOM 391 C ILE A 24 -4.878 -14.684 -1.045 1.00 0.00 C ATOM 392 O ILE A 24 -5.438 -15.761 -0.843 1.00 0.00 O ATOM 393 CB ILE A 24 -3.251 -13.956 0.815 1.00 0.00 C ATOM 394 CG1 ILE A 24 -3.601 -15.039 1.859 1.00 0.00 C ATOM 395 CG2 ILE A 24 -4.099 -12.705 1.046 1.00 0.00 C ATOM 396 CD1 ILE A 24 -3.183 -14.670 3.291 1.00 0.00 C ATOM 0 H ILE A 24 -2.293 -12.815 -1.218 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.974 -15.505 -0.633 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.205 -13.675 0.938 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -4.676 -15.218 1.838 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.116 -15.974 1.577 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.961 -12.356 2.069 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.791 -11.923 0.351 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.150 -12.943 0.882 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.460 -15.476 3.970 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.104 -14.519 3.328 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.688 -13.752 3.592 1.00 0.00 H new ATOM 408 N LYS A 25 -5.501 -13.681 -1.693 1.00 0.00 N ATOM 409 CA LYS A 25 -6.883 -13.731 -2.219 1.00 0.00 C ATOM 410 C LYS A 25 -7.129 -14.871 -3.214 1.00 0.00 C ATOM 411 O LYS A 25 -8.238 -15.406 -3.267 1.00 0.00 O ATOM 412 CB LYS A 25 -7.253 -12.374 -2.859 1.00 0.00 C ATOM 413 CG LYS A 25 -8.148 -11.523 -1.944 1.00 0.00 C ATOM 414 CD LYS A 25 -9.630 -11.796 -2.245 1.00 0.00 C ATOM 415 CE LYS A 25 -10.542 -11.237 -1.148 1.00 0.00 C ATOM 416 NZ LYS A 25 -11.975 -11.364 -1.525 1.00 0.00 N ATOM 0 H LYS A 25 -5.045 -12.786 -1.871 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.528 -13.934 -1.364 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.341 -11.822 -3.088 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.766 -12.549 -3.805 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.934 -11.751 -0.900 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.929 -10.465 -2.091 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.896 -11.348 -3.203 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.791 -12.870 -2.340 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.360 -11.769 -0.214 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.301 -10.189 -0.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.570 -10.978 -0.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.151 -10.836 -2.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.208 -12.367 -1.671 1.00 0.00 H new ATOM 430 N LYS A 26 -6.105 -15.259 -3.982 1.00 0.00 N ATOM 431 CA LYS A 26 -6.136 -16.385 -4.933 1.00 0.00 C ATOM 432 C LYS A 26 -6.027 -17.771 -4.257 1.00 0.00 C ATOM 433 O LYS A 26 -6.260 -18.787 -4.919 1.00 0.00 O ATOM 434 CB LYS A 26 -5.033 -16.139 -5.986 1.00 0.00 C ATOM 435 CG LYS A 26 -5.110 -17.074 -7.211 1.00 0.00 C ATOM 436 CD LYS A 26 -3.886 -17.998 -7.319 1.00 0.00 C ATOM 437 CE LYS A 26 -4.209 -19.220 -8.188 1.00 0.00 C ATOM 438 NZ LYS A 26 -2.989 -20.009 -8.500 1.00 0.00 N ATOM 0 H LYS A 26 -5.202 -14.786 -3.961 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.112 -16.417 -5.418 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.096 -15.106 -6.327 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.059 -16.260 -5.511 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.014 -17.679 -7.147 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.191 -16.475 -8.118 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.047 -17.451 -7.749 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.579 -18.323 -6.325 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.930 -19.854 -7.672 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.678 -18.893 -9.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.246 -20.827 -9.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.311 -19.411 -9.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.555 -20.342 -7.615 1.00 0.00 H new