USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 263 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 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 180:sc= 0 (180deg=0) 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+ 178:sc= 0 (180deg=-0.00554) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.408 19.401 6.533 1.00 0.00 N ATOM 2 CA LYS A 1 2.382 18.609 7.274 1.00 0.00 C ATOM 3 C LYS A 1 2.602 17.106 7.082 1.00 0.00 C ATOM 4 O LYS A 1 2.802 16.658 5.951 1.00 0.00 O ATOM 5 CB LYS A 1 0.938 18.959 6.841 1.00 0.00 C ATOM 6 CG LYS A 1 0.492 20.392 7.200 1.00 0.00 C ATOM 7 CD LYS A 1 -0.882 20.392 7.895 1.00 0.00 C ATOM 8 CE LYS A 1 -1.436 21.807 8.109 1.00 0.00 C ATOM 9 NZ LYS A 1 -2.031 22.368 6.866 1.00 0.00 N ATOM 0 H1 LYS A 1 3.236 20.416 6.680 1.00 0.00 H new ATOM 0 H2 LYS A 1 4.356 19.156 6.884 1.00 0.00 H new ATOM 0 H3 LYS A 1 3.348 19.183 5.518 1.00 0.00 H new ATOM 0 HA LYS A 1 2.501 18.871 8.325 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.853 18.825 5.763 1.00 0.00 H new ATOM 0 HB3 LYS A 1 0.251 18.251 7.305 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.233 20.853 7.854 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.444 20.998 6.295 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -1.588 19.816 7.296 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.797 19.889 8.859 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.191 21.785 8.894 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -0.635 22.461 8.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -2.393 23.324 7.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -1.305 22.413 6.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -2.812 21.759 6.549 1.00 0.00 H new ATOM 25 N LYS A 2 2.502 16.301 8.152 1.00 0.00 N ATOM 26 CA LYS A 2 2.588 14.823 8.080 1.00 0.00 C ATOM 27 C LYS A 2 1.508 14.195 7.186 1.00 0.00 C ATOM 28 O LYS A 2 1.796 13.224 6.496 1.00 0.00 O ATOM 29 CB LYS A 2 2.538 14.195 9.488 1.00 0.00 C ATOM 30 CG LYS A 2 3.697 14.579 10.427 1.00 0.00 C ATOM 31 CD LYS A 2 5.093 14.153 9.928 1.00 0.00 C ATOM 32 CE LYS A 2 5.937 15.371 9.525 1.00 0.00 C ATOM 33 NZ LYS A 2 7.286 14.971 9.041 1.00 0.00 N ATOM 0 H LYS A 2 2.358 16.653 9.098 1.00 0.00 H new ATOM 0 HA LYS A 2 3.551 14.603 7.619 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.599 14.482 9.962 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.523 13.110 9.383 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.690 15.660 10.569 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.521 14.128 11.404 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.607 13.595 10.711 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.988 13.482 9.075 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.421 15.929 8.744 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.041 16.040 10.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.826 15.820 8.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.788 14.461 9.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.188 14.353 8.211 1.00 0.00 H new ATOM 47 N LYS A 3 0.298 14.768 7.127 1.00 0.00 N ATOM 48 CA LYS A 3 -0.810 14.300 6.262 1.00 0.00 C ATOM 49 C LYS A 3 -0.414 14.202 4.781 1.00 0.00 C ATOM 50 O LYS A 3 -0.701 13.199 4.127 1.00 0.00 O ATOM 51 CB LYS A 3 -2.060 15.182 6.452 1.00 0.00 C ATOM 52 CG LYS A 3 -2.582 15.165 7.903 1.00 0.00 C ATOM 53 CD LYS A 3 -4.118 15.081 7.958 1.00 0.00 C ATOM 54 CE LYS A 3 -4.673 15.164 9.388 1.00 0.00 C ATOM 55 NZ LYS A 3 -4.295 13.992 10.223 1.00 0.00 N ATOM 0 H LYS A 3 0.051 15.584 7.686 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.050 13.285 6.578 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.824 16.207 6.167 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.848 14.838 5.782 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.152 14.315 8.434 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.249 16.065 8.420 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.542 15.889 7.362 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.442 14.145 7.502 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.308 16.075 9.862 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.760 15.240 9.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -4.696 14.101 11.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -4.666 13.123 9.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -3.259 13.932 10.288 1.00 0.00 H new ATOM 69 N LEU A 4 0.291 15.214 4.267 1.00 0.00 N ATOM 70 CA LEU A 4 0.842 15.237 2.904 1.00 0.00 C ATOM 71 C LEU A 4 1.893 14.135 2.694 1.00 0.00 C ATOM 72 O LEU A 4 1.837 13.421 1.695 1.00 0.00 O ATOM 73 CB LEU A 4 1.424 16.635 2.600 1.00 0.00 C ATOM 74 CG LEU A 4 0.541 17.472 1.656 1.00 0.00 C ATOM 75 CD1 LEU A 4 -0.848 17.756 2.234 1.00 0.00 C ATOM 76 CD2 LEU A 4 1.218 18.813 1.372 1.00 0.00 C ATOM 0 H LEU A 4 0.501 16.060 4.797 1.00 0.00 H new ATOM 0 HA LEU A 4 0.032 15.033 2.203 1.00 0.00 H new ATOM 0 HB2 LEU A 4 1.557 17.177 3.536 1.00 0.00 H new ATOM 0 HB3 LEU A 4 2.412 16.520 2.155 1.00 0.00 H new ATOM 0 HG LEU A 4 0.418 16.885 0.746 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.423 18.349 1.523 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.364 16.814 2.422 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -0.747 18.307 3.169 1.00 0.00 H new ATOM 0 HD21 LEU A 4 0.591 19.403 0.704 1.00 0.00 H new ATOM 0 HD22 LEU A 4 1.361 19.354 2.308 1.00 0.00 H new ATOM 0 HD23 LEU A 4 2.186 18.640 0.902 1.00 0.00 H new ATOM 88 N PHE A 5 2.817 13.958 3.644 1.00 0.00 N ATOM 89 CA PHE A 5 3.805 12.873 3.607 1.00 0.00 C ATOM 90 C PHE A 5 3.133 11.491 3.546 1.00 0.00 C ATOM 91 O PHE A 5 3.436 10.702 2.651 1.00 0.00 O ATOM 92 CB PHE A 5 4.757 12.984 4.805 1.00 0.00 C ATOM 93 CG PHE A 5 5.880 11.967 4.770 1.00 0.00 C ATOM 94 CD1 PHE A 5 7.037 12.232 4.015 1.00 0.00 C ATOM 95 CD2 PHE A 5 5.761 10.746 5.464 1.00 0.00 C ATOM 96 CE1 PHE A 5 8.079 11.287 3.965 1.00 0.00 C ATOM 97 CE2 PHE A 5 6.804 9.804 5.418 1.00 0.00 C ATOM 98 CZ PHE A 5 7.964 10.076 4.670 1.00 0.00 C ATOM 0 H PHE A 5 2.902 14.563 4.461 1.00 0.00 H new ATOM 0 HA PHE A 5 4.389 12.977 2.693 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.184 13.987 4.830 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.188 12.856 5.726 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.126 13.162 3.473 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.867 10.534 6.032 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.967 11.492 3.385 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.715 8.872 5.957 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.767 9.354 4.637 1.00 0.00 H new ATOM 108 N ILE A 6 2.182 11.227 4.454 1.00 0.00 N ATOM 109 CA ILE A 6 1.377 9.995 4.521 1.00 0.00 C ATOM 110 C ILE A 6 0.666 9.723 3.184 1.00 0.00 C ATOM 111 O ILE A 6 0.649 8.580 2.736 1.00 0.00 O ATOM 112 CB ILE A 6 0.391 10.042 5.715 1.00 0.00 C ATOM 113 CG1 ILE A 6 1.152 10.077 7.064 1.00 0.00 C ATOM 114 CG2 ILE A 6 -0.553 8.822 5.713 1.00 0.00 C ATOM 115 CD1 ILE A 6 0.301 10.599 8.231 1.00 0.00 C ATOM 0 H ILE A 6 1.942 11.890 5.191 1.00 0.00 H new ATOM 0 HA ILE A 6 2.049 9.155 4.696 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.197 10.953 5.602 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.503 9.073 7.301 1.00 0.00 H new ATOM 0 HG13 ILE A 6 2.035 10.707 6.958 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -1.232 8.886 6.563 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.130 8.810 4.788 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.035 7.907 5.786 1.00 0.00 H new ATOM 0 HD11 ILE A 6 0.896 10.597 9.144 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.028 11.615 8.015 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.569 9.956 8.363 1.00 0.00 H new ATOM 127 N MET A 7 0.131 10.745 2.506 1.00 0.00 N ATOM 128 CA MET A 7 -0.471 10.592 1.172 1.00 0.00 C ATOM 129 C MET A 7 0.526 10.118 0.100 1.00 0.00 C ATOM 130 O MET A 7 0.183 9.242 -0.699 1.00 0.00 O ATOM 131 CB MET A 7 -1.164 11.898 0.738 1.00 0.00 C ATOM 132 CG MET A 7 -2.626 11.914 1.193 1.00 0.00 C ATOM 133 SD MET A 7 -3.670 10.714 0.311 1.00 0.00 S ATOM 134 CE MET A 7 -5.143 10.730 1.364 1.00 0.00 C ATOM 0 H MET A 7 0.102 11.700 2.864 1.00 0.00 H new ATOM 0 HA MET A 7 -1.217 9.802 1.260 1.00 0.00 H new ATOM 0 HB2 MET A 7 -0.637 12.753 1.162 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.115 11.998 -0.346 1.00 0.00 H new ATOM 0 HG2 MET A 7 -2.668 11.705 2.262 1.00 0.00 H new ATOM 0 HG3 MET A 7 -3.033 12.915 1.048 1.00 0.00 H new ATOM 0 HE1 MET A 7 -5.886 10.042 0.960 1.00 0.00 H new ATOM 0 HE2 MET A 7 -4.872 10.420 2.373 1.00 0.00 H new ATOM 0 HE3 MET A 7 -5.558 11.737 1.393 1.00 0.00 H new ATOM 144 N ILE A 8 1.756 10.645 0.079 1.00 0.00 N ATOM 145 CA ILE A 8 2.806 10.222 -0.869 1.00 0.00 C ATOM 146 C ILE A 8 3.226 8.769 -0.598 1.00 0.00 C ATOM 147 O ILE A 8 3.175 7.929 -1.501 1.00 0.00 O ATOM 148 CB ILE A 8 4.027 11.177 -0.828 1.00 0.00 C ATOM 149 CG1 ILE A 8 3.614 12.619 -1.198 1.00 0.00 C ATOM 150 CG2 ILE A 8 5.128 10.694 -1.794 1.00 0.00 C ATOM 151 CD1 ILE A 8 4.695 13.673 -0.916 1.00 0.00 C ATOM 0 H ILE A 8 2.057 11.380 0.719 1.00 0.00 H new ATOM 0 HA ILE A 8 2.390 10.274 -1.875 1.00 0.00 H new ATOM 0 HB ILE A 8 4.416 11.172 0.190 1.00 0.00 H new ATOM 0 HG12 ILE A 8 3.357 12.652 -2.257 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.713 12.881 -0.643 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.976 11.378 -1.750 1.00 0.00 H new ATOM 0 HG22 ILE A 8 5.453 9.694 -1.505 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.735 10.668 -2.810 1.00 0.00 H new ATOM 0 HD11 ILE A 8 4.327 14.658 -1.203 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.936 13.672 0.147 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.591 13.439 -1.491 1.00 0.00 H new ATOM 163 N VAL A 9 3.610 8.449 0.645 1.00 0.00 N ATOM 164 CA VAL A 9 4.073 7.094 1.013 1.00 0.00 C ATOM 165 C VAL A 9 2.952 6.051 0.974 1.00 0.00 C ATOM 166 O VAL A 9 3.204 4.896 0.635 1.00 0.00 O ATOM 167 CB VAL A 9 4.805 7.053 2.371 1.00 0.00 C ATOM 168 CG1 VAL A 9 6.026 7.979 2.357 1.00 0.00 C ATOM 169 CG2 VAL A 9 3.929 7.394 3.575 1.00 0.00 C ATOM 0 H VAL A 9 3.611 9.111 1.421 1.00 0.00 H new ATOM 0 HA VAL A 9 4.798 6.829 0.244 1.00 0.00 H new ATOM 0 HB VAL A 9 5.110 6.014 2.494 1.00 0.00 H new ATOM 0 HG11 VAL A 9 6.527 7.935 3.324 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.716 7.660 1.576 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.705 9.002 2.161 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.525 7.340 4.486 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.530 8.402 3.461 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.105 6.683 3.638 1.00 0.00 H new ATOM 179 N GLY A 10 1.707 6.452 1.250 1.00 0.00 N ATOM 180 CA GLY A 10 0.516 5.600 1.264 1.00 0.00 C ATOM 181 C GLY A 10 0.225 4.925 -0.078 1.00 0.00 C ATOM 182 O GLY A 10 -0.290 3.808 -0.097 1.00 0.00 O ATOM 0 H GLY A 10 1.494 7.423 1.480 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.639 4.832 2.028 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.346 6.201 1.552 1.00 0.00 H new ATOM 186 N GLY A 11 0.581 5.565 -1.197 1.00 0.00 N ATOM 187 CA GLY A 11 0.457 4.987 -2.538 1.00 0.00 C ATOM 188 C GLY A 11 1.497 3.883 -2.757 1.00 0.00 C ATOM 189 O GLY A 11 1.149 2.733 -3.029 1.00 0.00 O ATOM 0 H GLY A 11 0.967 6.509 -1.196 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.545 4.579 -2.671 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.586 5.767 -3.288 1.00 0.00 H new ATOM 193 N LEU A 12 2.780 4.228 -2.591 1.00 0.00 N ATOM 194 CA LEU A 12 3.935 3.335 -2.740 1.00 0.00 C ATOM 195 C LEU A 12 3.875 2.095 -1.825 1.00 0.00 C ATOM 196 O LEU A 12 3.930 0.959 -2.299 1.00 0.00 O ATOM 197 CB LEU A 12 5.229 4.154 -2.501 1.00 0.00 C ATOM 198 CG LEU A 12 6.247 4.103 -3.651 1.00 0.00 C ATOM 199 CD1 LEU A 12 6.657 2.669 -3.993 1.00 0.00 C ATOM 200 CD2 LEU A 12 5.708 4.815 -4.893 1.00 0.00 C ATOM 0 H LEU A 12 3.053 5.178 -2.338 1.00 0.00 H new ATOM 0 HA LEU A 12 3.924 2.937 -3.755 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.956 5.194 -2.322 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.710 3.790 -1.593 1.00 0.00 H new ATOM 0 HG LEU A 12 7.139 4.627 -3.308 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.377 2.682 -4.811 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.109 2.201 -3.118 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.777 2.101 -4.294 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.448 4.764 -5.692 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.788 4.330 -5.220 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.503 5.859 -4.654 1.00 0.00 H new ATOM 212 N VAL A 13 3.752 2.315 -0.513 1.00 0.00 N ATOM 213 CA VAL A 13 3.614 1.265 0.514 1.00 0.00 C ATOM 214 C VAL A 13 2.311 0.483 0.320 1.00 0.00 C ATOM 215 O VAL A 13 2.316 -0.746 0.387 1.00 0.00 O ATOM 216 CB VAL A 13 3.694 1.866 1.934 1.00 0.00 C ATOM 217 CG1 VAL A 13 3.528 0.802 3.029 1.00 0.00 C ATOM 218 CG2 VAL A 13 5.051 2.549 2.171 1.00 0.00 C ATOM 0 H VAL A 13 3.745 3.256 -0.119 1.00 0.00 H new ATOM 0 HA VAL A 13 4.445 0.569 0.400 1.00 0.00 H new ATOM 0 HB VAL A 13 2.878 2.586 1.993 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.592 1.275 4.009 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.557 0.318 2.922 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.317 0.056 2.934 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.079 2.963 3.179 1.00 0.00 H new ATOM 0 HG22 VAL A 13 5.851 1.818 2.057 1.00 0.00 H new ATOM 0 HG23 VAL A 13 5.186 3.351 1.445 1.00 0.00 H new ATOM 228 N GLY A 14 1.207 1.174 0.015 1.00 0.00 N ATOM 229 CA GLY A 14 -0.088 0.567 -0.303 1.00 0.00 C ATOM 230 C GLY A 14 0.007 -0.480 -1.414 1.00 0.00 C ATOM 231 O GLY A 14 -0.517 -1.579 -1.254 1.00 0.00 O ATOM 0 H GLY A 14 1.190 2.193 -0.018 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.497 0.102 0.594 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.786 1.348 -0.604 1.00 0.00 H new ATOM 235 N LEU A 15 0.726 -0.188 -2.502 1.00 0.00 N ATOM 236 CA LEU A 15 0.938 -1.104 -3.632 1.00 0.00 C ATOM 237 C LEU A 15 1.497 -2.474 -3.200 1.00 0.00 C ATOM 238 O LEU A 15 1.014 -3.512 -3.661 1.00 0.00 O ATOM 239 CB LEU A 15 1.848 -0.422 -4.682 1.00 0.00 C ATOM 240 CG LEU A 15 1.277 -0.347 -6.110 1.00 0.00 C ATOM 241 CD1 LEU A 15 0.968 -1.726 -6.694 1.00 0.00 C ATOM 242 CD2 LEU A 15 0.027 0.533 -6.182 1.00 0.00 C ATOM 0 H LEU A 15 1.189 0.713 -2.627 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.034 -1.315 -4.079 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.066 0.591 -4.344 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.797 -0.958 -4.717 1.00 0.00 H new ATOM 0 HG LEU A 15 2.062 0.108 -6.714 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.568 -1.613 -7.702 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.882 -2.319 -6.730 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.233 -2.230 -6.067 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.342 0.558 -7.207 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.744 0.124 -5.529 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.275 1.545 -5.861 1.00 0.00 H new ATOM 254 N ARG A 16 2.473 -2.493 -2.280 1.00 0.00 N ATOM 255 CA ARG A 16 3.034 -3.726 -1.692 1.00 0.00 C ATOM 256 C ARG A 16 1.986 -4.517 -0.900 1.00 0.00 C ATOM 257 O ARG A 16 1.932 -5.743 -1.018 1.00 0.00 O ATOM 258 CB ARG A 16 4.269 -3.415 -0.815 1.00 0.00 C ATOM 259 CG ARG A 16 5.589 -3.434 -1.605 1.00 0.00 C ATOM 260 CD ARG A 16 5.843 -2.184 -2.465 1.00 0.00 C ATOM 261 NE ARG A 16 6.703 -2.485 -3.629 1.00 0.00 N ATOM 262 CZ ARG A 16 7.979 -2.835 -3.651 1.00 0.00 C ATOM 263 NH1 ARG A 16 8.710 -2.893 -2.574 1.00 0.00 N ATOM 264 NH2 ARG A 16 8.550 -3.147 -4.779 1.00 0.00 N ATOM 0 H ARG A 16 2.903 -1.643 -1.916 1.00 0.00 H new ATOM 0 HA ARG A 16 3.354 -4.356 -2.522 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.142 -2.436 -0.354 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.326 -4.143 -0.006 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.415 -3.549 -0.903 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.596 -4.311 -2.252 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.891 -1.781 -2.811 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.313 -1.413 -1.855 1.00 0.00 H new ATOM 0 HE ARG A 16 6.251 -2.413 -4.540 1.00 0.00 H new ATOM 0 HH11 ARG A 16 8.302 -2.664 -1.668 1.00 0.00 H new ATOM 0 HH12 ARG A 16 9.690 -3.168 -2.637 1.00 0.00 H new ATOM 0 HH21 ARG A 16 8.014 -3.122 -5.646 1.00 0.00 H new ATOM 0 HH22 ARG A 16 9.534 -3.417 -4.795 1.00 0.00 H new ATOM 278 N ILE A 17 1.126 -3.835 -0.138 1.00 0.00 N ATOM 279 CA ILE A 17 0.008 -4.447 0.599 1.00 0.00 C ATOM 280 C ILE A 17 -0.997 -5.056 -0.390 1.00 0.00 C ATOM 281 O ILE A 17 -1.366 -6.221 -0.244 1.00 0.00 O ATOM 282 CB ILE A 17 -0.668 -3.442 1.567 1.00 0.00 C ATOM 283 CG1 ILE A 17 0.358 -2.843 2.560 1.00 0.00 C ATOM 284 CG2 ILE A 17 -1.800 -4.145 2.346 1.00 0.00 C ATOM 285 CD1 ILE A 17 -0.193 -1.690 3.407 1.00 0.00 C ATOM 0 H ILE A 17 1.185 -2.825 -0.011 1.00 0.00 H new ATOM 0 HA ILE A 17 0.405 -5.248 1.223 1.00 0.00 H new ATOM 0 HB ILE A 17 -1.083 -2.627 0.974 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.709 -3.633 3.224 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.224 -2.488 2.001 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.271 -3.434 3.024 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.543 -4.524 1.645 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.386 -4.974 2.920 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.586 -1.326 4.076 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.517 -0.881 2.753 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -1.040 -2.043 3.995 1.00 0.00 H new ATOM 297 N VAL A 18 -1.400 -4.315 -1.432 1.00 0.00 N ATOM 298 CA VAL A 18 -2.328 -4.806 -2.469 1.00 0.00 C ATOM 299 C VAL A 18 -1.815 -6.096 -3.123 1.00 0.00 C ATOM 300 O VAL A 18 -2.576 -7.055 -3.257 1.00 0.00 O ATOM 301 CB VAL A 18 -2.655 -3.731 -3.532 1.00 0.00 C ATOM 302 CG1 VAL A 18 -3.651 -4.257 -4.577 1.00 0.00 C ATOM 303 CG2 VAL A 18 -3.272 -2.472 -2.899 1.00 0.00 C ATOM 0 H VAL A 18 -1.092 -3.354 -1.583 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.263 -5.039 -1.958 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.705 -3.483 -4.006 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.858 -3.475 -5.308 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.224 -5.123 -5.083 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.578 -4.546 -4.083 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.487 -1.741 -3.678 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.196 -2.738 -2.386 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.570 -2.043 -2.183 1.00 0.00 H new ATOM 313 N PHE A 19 -0.526 -6.160 -3.476 1.00 0.00 N ATOM 314 CA PHE A 19 0.096 -7.362 -4.049 1.00 0.00 C ATOM 315 C PHE A 19 0.041 -8.565 -3.087 1.00 0.00 C ATOM 316 O PHE A 19 -0.318 -9.671 -3.494 1.00 0.00 O ATOM 317 CB PHE A 19 1.541 -7.058 -4.489 1.00 0.00 C ATOM 318 CG PHE A 19 1.893 -7.554 -5.885 1.00 0.00 C ATOM 319 CD1 PHE A 19 1.632 -8.886 -6.268 1.00 0.00 C ATOM 320 CD2 PHE A 19 2.481 -6.671 -6.813 1.00 0.00 C ATOM 321 CE1 PHE A 19 1.938 -9.323 -7.570 1.00 0.00 C ATOM 322 CE2 PHE A 19 2.796 -7.112 -8.112 1.00 0.00 C ATOM 323 CZ PHE A 19 2.520 -8.436 -8.492 1.00 0.00 C ATOM 0 H PHE A 19 0.119 -5.377 -3.372 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.482 -7.645 -4.928 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.701 -5.980 -4.449 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.228 -7.509 -3.773 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.195 -9.574 -5.559 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.691 -5.651 -6.526 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.725 -10.341 -7.861 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.250 -6.432 -8.817 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.755 -8.772 -9.491 1.00 0.00 H new ATOM 333 N ALA A 20 0.349 -8.354 -1.802 1.00 0.00 N ATOM 334 CA ALA A 20 0.254 -9.382 -0.764 1.00 0.00 C ATOM 335 C ALA A 20 -1.177 -9.939 -0.614 1.00 0.00 C ATOM 336 O ALA A 20 -1.364 -11.159 -0.578 1.00 0.00 O ATOM 337 CB ALA A 20 0.791 -8.806 0.552 1.00 0.00 C ATOM 0 H ALA A 20 0.675 -7.453 -1.452 1.00 0.00 H new ATOM 0 HA ALA A 20 0.865 -10.236 -1.057 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.726 -9.563 1.334 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.831 -8.508 0.421 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.198 -7.937 0.838 1.00 0.00 H new ATOM 343 N VAL A 21 -2.196 -9.067 -0.579 1.00 0.00 N ATOM 344 CA VAL A 21 -3.616 -9.468 -0.532 1.00 0.00 C ATOM 345 C VAL A 21 -4.024 -10.234 -1.798 1.00 0.00 C ATOM 346 O VAL A 21 -4.693 -11.261 -1.699 1.00 0.00 O ATOM 347 CB VAL A 21 -4.553 -8.269 -0.275 1.00 0.00 C ATOM 348 CG1 VAL A 21 -6.027 -8.697 -0.216 1.00 0.00 C ATOM 349 CG2 VAL A 21 -4.247 -7.599 1.073 1.00 0.00 C ATOM 0 H VAL A 21 -2.060 -8.056 -0.582 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.725 -10.144 0.316 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.383 -7.583 -1.105 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.653 -7.823 -0.033 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.311 -9.155 -1.163 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.165 -9.417 0.591 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.924 -6.758 1.224 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.382 -8.322 1.878 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.218 -7.241 1.076 1.00 0.00 H new ATOM 359 N LEU A 22 -3.599 -9.797 -2.989 1.00 0.00 N ATOM 360 CA LEU A 22 -3.842 -10.514 -4.251 1.00 0.00 C ATOM 361 C LEU A 22 -3.268 -11.942 -4.225 1.00 0.00 C ATOM 362 O LEU A 22 -3.946 -12.893 -4.623 1.00 0.00 O ATOM 363 CB LEU A 22 -3.256 -9.710 -5.432 1.00 0.00 C ATOM 364 CG LEU A 22 -4.308 -8.855 -6.156 1.00 0.00 C ATOM 365 CD1 LEU A 22 -3.620 -7.814 -7.040 1.00 0.00 C ATOM 366 CD2 LEU A 22 -5.199 -9.721 -7.053 1.00 0.00 C ATOM 0 H LEU A 22 -3.073 -8.931 -3.108 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.920 -10.608 -4.380 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.460 -9.063 -5.064 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.803 -10.399 -6.144 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.917 -8.370 -5.393 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.374 -7.213 -7.549 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.997 -7.167 -6.423 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.998 -8.318 -7.780 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.934 -9.090 -7.553 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.584 -10.224 -7.800 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.713 -10.466 -6.445 1.00 0.00 H new ATOM 378 N SER A 23 -2.039 -12.100 -3.724 1.00 0.00 N ATOM 379 CA SER A 23 -1.375 -13.402 -3.589 1.00 0.00 C ATOM 380 C SER A 23 -2.094 -14.330 -2.598 1.00 0.00 C ATOM 381 O SER A 23 -2.467 -15.449 -2.964 1.00 0.00 O ATOM 382 CB SER A 23 0.092 -13.200 -3.195 1.00 0.00 C ATOM 383 OG SER A 23 0.799 -14.426 -3.305 1.00 0.00 O ATOM 0 H SER A 23 -1.470 -11.319 -3.397 1.00 0.00 H new ATOM 0 HA SER A 23 -1.419 -13.898 -4.558 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.549 -12.448 -3.838 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.154 -12.826 -2.173 1.00 0.00 H new ATOM 0 HG SER A 23 1.736 -14.287 -3.053 1.00 0.00 H new ATOM 389 N ILE A 24 -2.383 -13.867 -1.370 1.00 0.00 N ATOM 390 CA ILE A 24 -3.073 -14.683 -0.351 1.00 0.00 C ATOM 391 C ILE A 24 -4.515 -15.041 -0.756 1.00 0.00 C ATOM 392 O ILE A 24 -4.988 -16.122 -0.410 1.00 0.00 O ATOM 393 CB ILE A 24 -2.982 -14.028 1.050 1.00 0.00 C ATOM 394 CG1 ILE A 24 -3.125 -15.091 2.163 1.00 0.00 C ATOM 395 CG2 ILE A 24 -4.022 -12.919 1.230 1.00 0.00 C ATOM 396 CD1 ILE A 24 -2.700 -14.583 3.547 1.00 0.00 C ATOM 0 H ILE A 24 -2.148 -12.925 -1.056 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.547 -15.636 -0.288 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.996 -13.570 1.129 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -4.163 -15.422 2.208 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.524 -15.962 1.903 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.924 -12.486 2.226 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.861 -12.144 0.480 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.022 -13.336 1.113 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.826 -15.379 4.281 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.654 -14.278 3.517 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.318 -13.730 3.827 1.00 0.00 H new ATOM 408 N LYS A 25 -5.206 -14.190 -1.534 1.00 0.00 N ATOM 409 CA LYS A 25 -6.553 -14.457 -2.082 1.00 0.00 C ATOM 410 C LYS A 25 -6.575 -15.692 -2.988 1.00 0.00 C ATOM 411 O LYS A 25 -7.506 -16.494 -2.911 1.00 0.00 O ATOM 412 CB LYS A 25 -7.057 -13.222 -2.859 1.00 0.00 C ATOM 413 CG LYS A 25 -7.980 -12.308 -2.030 1.00 0.00 C ATOM 414 CD LYS A 25 -9.462 -12.510 -2.392 1.00 0.00 C ATOM 415 CE LYS A 25 -9.978 -13.917 -2.052 1.00 0.00 C ATOM 416 NZ LYS A 25 -11.190 -14.262 -2.841 1.00 0.00 N ATOM 0 H LYS A 25 -4.839 -13.278 -1.807 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.216 -14.660 -1.241 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.199 -12.644 -3.202 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.592 -13.556 -3.748 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.834 -12.511 -0.969 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.704 -11.267 -2.196 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.063 -11.771 -1.863 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.598 -12.327 -3.458 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.195 -14.649 -2.248 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.208 -13.973 -0.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.510 -15.218 -2.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.945 -13.577 -2.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.964 -14.232 -3.856 1.00 0.00 H new ATOM 430 N LYS A 26 -5.553 -15.843 -3.839 1.00 0.00 N ATOM 431 CA LYS A 26 -5.353 -16.985 -4.749 1.00 0.00 C ATOM 432 C LYS A 26 -4.936 -18.283 -4.029 1.00 0.00 C ATOM 433 O LYS A 26 -5.160 -19.365 -4.580 1.00 0.00 O ATOM 434 CB LYS A 26 -4.316 -16.587 -5.825 1.00 0.00 C ATOM 435 CG LYS A 26 -4.867 -16.638 -7.260 1.00 0.00 C ATOM 436 CD LYS A 26 -4.968 -18.070 -7.815 1.00 0.00 C ATOM 437 CE LYS A 26 -5.567 -18.126 -9.230 1.00 0.00 C ATOM 438 NZ LYS A 26 -4.717 -17.447 -10.246 1.00 0.00 N ATOM 0 H LYS A 26 -4.811 -15.147 -3.918 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.313 -17.212 -5.212 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.959 -15.578 -5.618 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.455 -17.252 -5.751 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.854 -16.176 -7.281 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.224 -16.046 -7.911 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.975 -18.519 -7.829 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.580 -18.672 -7.143 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.707 -19.168 -9.519 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.553 -17.662 -9.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.153 -17.546 -11.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.631 -16.438 -10.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.773 -17.882 -10.255 1.00 0.00 H new ATOM 452 N LYS A 27 -4.382 -18.184 -2.809 1.00 0.00 N ATOM 453 CA LYS A 27 -3.718 -19.271 -2.049 1.00 0.00 C ATOM 454 C LYS A 27 -2.772 -20.139 -2.915 1.00 0.00 C ATOM 455 O LYS A 27 -2.646 -21.362 -2.672 1.00 0.00 O ATOM 456 CB LYS A 27 -4.769 -20.081 -1.253 1.00 0.00 C ATOM 457 CG LYS A 27 -5.437 -19.257 -0.141 1.00 0.00 C ATOM 458 CD LYS A 27 -6.224 -20.153 0.826 1.00 0.00 C ATOM 459 CE LYS A 27 -6.762 -19.320 1.997 1.00 0.00 C ATOM 460 NZ LYS A 27 -7.269 -20.183 3.098 1.00 0.00 N ATOM 461 OXT LYS A 27 -2.094 -19.573 -3.804 1.00 0.00 O ATOM 0 H LYS A 27 -4.382 -17.303 -2.296 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.046 -18.814 -1.323 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.534 -20.447 -1.938 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -4.290 -20.956 -0.813 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.677 -18.704 0.411 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.108 -18.521 -0.585 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.050 -20.631 0.300 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.581 -20.949 1.201 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -5.972 -18.672 2.377 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.564 -18.671 1.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.624 -19.586 3.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.040 -20.783 2.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.497 -20.784 3.451 1.00 0.00 H new TER 475 LYS A 27