USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 200 hydrogens (2 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.0637) USER MOD Single : A 7 LYS NZ :NH3+ -136:sc= 0 (180deg=-0.0274) USER MOD Single : A 12 LYS NZ :NH3+ -133:sc= -0.0135 (180deg=-0.301) USER MOD Single : A 15 HIS :FLIP no HE2:sc= -0.7 F(o=-1.2,f=-0.7) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 157:sc= -0.37 (180deg=-1.34) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 8.187 -18.525 11.207 1.00 0.00 N ATOM 2 CA LYS A 1 6.783 -18.012 11.155 1.00 0.00 C ATOM 3 C LYS A 1 6.579 -17.170 9.891 1.00 0.00 C ATOM 4 O LYS A 1 7.149 -16.108 9.743 1.00 0.00 O ATOM 5 CB LYS A 1 6.612 -17.147 12.408 1.00 0.00 C ATOM 6 CG LYS A 1 5.250 -17.433 13.044 1.00 0.00 C ATOM 7 CD LYS A 1 5.409 -17.564 14.562 1.00 0.00 C ATOM 8 CE LYS A 1 4.128 -17.087 15.251 1.00 0.00 C ATOM 9 NZ LYS A 1 3.773 -18.174 16.204 1.00 0.00 N ATOM 0 H1 LYS A 1 8.317 -19.095 12.067 1.00 0.00 H new ATOM 0 H2 LYS A 1 8.373 -19.114 10.370 1.00 0.00 H new ATOM 0 H3 LYS A 1 8.849 -17.723 11.220 1.00 0.00 H new ATOM 0 HA LYS A 1 6.054 -18.822 11.126 1.00 0.00 H new ATOM 0 HB2 LYS A 1 7.409 -17.358 13.120 1.00 0.00 H new ATOM 0 HB3 LYS A 1 6.689 -16.091 12.147 1.00 0.00 H new ATOM 0 HG2 LYS A 1 4.552 -16.629 12.809 1.00 0.00 H new ATOM 0 HG3 LYS A 1 4.830 -18.351 12.632 1.00 0.00 H new ATOM 0 HD2 LYS A 1 5.614 -18.601 14.829 1.00 0.00 H new ATOM 0 HD3 LYS A 1 6.259 -16.973 14.902 1.00 0.00 H new ATOM 0 HE2 LYS A 1 4.288 -16.143 15.772 1.00 0.00 H new ATOM 0 HE3 LYS A 1 3.330 -16.920 14.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 2.904 -17.918 16.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 3.619 -19.059 15.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 4.548 -18.305 16.885 1.00 0.00 H new ATOM 25 N LEU A 2 5.771 -17.641 8.978 1.00 0.00 N ATOM 26 CA LEU A 2 5.533 -16.872 7.721 1.00 0.00 C ATOM 27 C LEU A 2 4.460 -15.800 7.943 1.00 0.00 C ATOM 28 O LEU A 2 3.371 -16.080 8.406 1.00 0.00 O ATOM 29 CB LEU A 2 5.059 -17.910 6.699 1.00 0.00 C ATOM 30 CG LEU A 2 6.135 -18.097 5.626 1.00 0.00 C ATOM 31 CD1 LEU A 2 7.423 -18.600 6.277 1.00 0.00 C ATOM 32 CD2 LEU A 2 5.656 -19.120 4.593 1.00 0.00 C ATOM 0 H LEU A 2 5.266 -18.524 9.048 1.00 0.00 H new ATOM 0 HA LEU A 2 6.429 -16.352 7.384 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.856 -18.859 7.196 1.00 0.00 H new ATOM 0 HB3 LEU A 2 4.125 -17.585 6.240 1.00 0.00 H new ATOM 0 HG LEU A 2 6.323 -17.143 5.133 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.189 -18.733 5.513 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.767 -17.873 7.013 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.233 -19.553 6.770 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.423 -19.252 3.830 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.466 -20.073 5.086 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.737 -18.764 4.127 1.00 0.00 H new ATOM 44 N LYS A 3 4.763 -14.577 7.608 1.00 0.00 N ATOM 45 CA LYS A 3 3.774 -13.475 7.785 1.00 0.00 C ATOM 46 C LYS A 3 3.679 -12.669 6.487 1.00 0.00 C ATOM 47 O LYS A 3 4.142 -11.549 6.401 1.00 0.00 O ATOM 48 CB LYS A 3 4.339 -12.617 8.918 1.00 0.00 C ATOM 49 CG LYS A 3 3.675 -13.010 10.241 1.00 0.00 C ATOM 50 CD LYS A 3 2.802 -11.857 10.741 1.00 0.00 C ATOM 51 CE LYS A 3 2.795 -11.843 12.272 1.00 0.00 C ATOM 52 NZ LYS A 3 3.792 -10.802 12.652 1.00 0.00 N ATOM 0 H LYS A 3 5.660 -14.291 7.216 1.00 0.00 H new ATOM 0 HA LYS A 3 2.772 -13.835 8.018 1.00 0.00 H new ATOM 0 HB2 LYS A 3 5.418 -12.753 8.987 1.00 0.00 H new ATOM 0 HB3 LYS A 3 4.163 -11.561 8.711 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.068 -13.905 10.103 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.436 -13.252 10.983 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.182 -10.909 10.361 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.785 -11.968 10.364 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.805 -11.602 12.660 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.068 -12.817 12.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.844 -10.733 13.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.726 -11.061 12.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.502 -9.884 12.258 1.00 0.00 H new ATOM 66 N LEU A 4 3.100 -13.246 5.470 1.00 0.00 N ATOM 67 CA LEU A 4 2.990 -12.538 4.161 1.00 0.00 C ATOM 68 C LEU A 4 1.728 -11.669 4.091 1.00 0.00 C ATOM 69 O LEU A 4 1.323 -11.244 3.027 1.00 0.00 O ATOM 70 CB LEU A 4 2.912 -13.656 3.123 1.00 0.00 C ATOM 71 CG LEU A 4 4.000 -13.455 2.070 1.00 0.00 C ATOM 72 CD1 LEU A 4 4.805 -14.747 1.916 1.00 0.00 C ATOM 73 CD2 LEU A 4 3.352 -13.094 0.730 1.00 0.00 C ATOM 0 H LEU A 4 2.696 -14.182 5.489 1.00 0.00 H new ATOM 0 HA LEU A 4 3.832 -11.865 4.001 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.035 -14.625 3.607 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.930 -13.659 2.650 1.00 0.00 H new ATOM 0 HG LEU A 4 4.664 -12.649 2.382 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.582 -14.604 1.165 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.266 -15.005 2.870 1.00 0.00 H new ATOM 0 HD13 LEU A 4 4.142 -15.554 1.604 1.00 0.00 H new ATOM 0 HD21 LEU A 4 4.128 -12.950 -0.022 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.689 -13.900 0.418 1.00 0.00 H new ATOM 0 HD23 LEU A 4 2.778 -12.174 0.840 1.00 0.00 H new ATOM 85 N PHE A 5 1.102 -11.393 5.203 1.00 0.00 N ATOM 86 CA PHE A 5 -0.127 -10.545 5.161 1.00 0.00 C ATOM 87 C PHE A 5 0.252 -9.071 5.175 1.00 0.00 C ATOM 88 O PHE A 5 -0.174 -8.291 4.347 1.00 0.00 O ATOM 89 CB PHE A 5 -0.913 -10.905 6.419 1.00 0.00 C ATOM 90 CG PHE A 5 -2.378 -10.616 6.191 1.00 0.00 C ATOM 91 CD1 PHE A 5 -3.152 -11.487 5.415 1.00 0.00 C ATOM 92 CD2 PHE A 5 -2.959 -9.473 6.751 1.00 0.00 C ATOM 93 CE1 PHE A 5 -4.509 -11.213 5.199 1.00 0.00 C ATOM 94 CE2 PHE A 5 -4.315 -9.200 6.536 1.00 0.00 C ATOM 95 CZ PHE A 5 -5.091 -10.070 5.760 1.00 0.00 C ATOM 0 H PHE A 5 1.383 -11.713 6.130 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.711 -10.718 4.257 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.772 -11.958 6.661 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.545 -10.330 7.269 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.703 -12.369 4.983 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.361 -8.801 7.349 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.106 -11.884 4.599 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -4.763 -8.318 6.969 1.00 0.00 H new ATOM 0 HZ PHE A 5 -6.137 -9.859 5.595 1.00 0.00 H new ATOM 105 N LYS A 6 1.051 -8.695 6.119 1.00 0.00 N ATOM 106 CA LYS A 6 1.483 -7.270 6.221 1.00 0.00 C ATOM 107 C LYS A 6 2.010 -6.776 4.871 1.00 0.00 C ATOM 108 O LYS A 6 1.970 -5.600 4.571 1.00 0.00 O ATOM 109 CB LYS A 6 2.604 -7.266 7.260 1.00 0.00 C ATOM 110 CG LYS A 6 2.116 -7.936 8.547 1.00 0.00 C ATOM 111 CD LYS A 6 2.026 -6.891 9.661 1.00 0.00 C ATOM 112 CE LYS A 6 0.559 -6.657 10.027 1.00 0.00 C ATOM 113 NZ LYS A 6 0.169 -5.421 9.292 1.00 0.00 N ATOM 0 H LYS A 6 1.432 -9.313 6.835 1.00 0.00 H new ATOM 0 HA LYS A 6 0.660 -6.613 6.503 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.475 -7.794 6.871 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.917 -6.243 7.467 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.141 -8.395 8.384 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.800 -8.734 8.836 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.580 -7.229 10.536 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.484 -5.957 9.335 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.061 -7.504 9.732 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.436 -6.532 11.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.868 -5.362 9.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.538 -4.588 9.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.564 -5.450 8.330 1.00 0.00 H new ATOM 127 N LYS A 7 2.510 -7.665 4.057 1.00 0.00 N ATOM 128 CA LYS A 7 3.042 -7.244 2.729 1.00 0.00 C ATOM 129 C LYS A 7 1.902 -6.757 1.832 1.00 0.00 C ATOM 130 O LYS A 7 2.122 -6.225 0.762 1.00 0.00 O ATOM 131 CB LYS A 7 3.691 -8.500 2.147 1.00 0.00 C ATOM 132 CG LYS A 7 5.162 -8.218 1.837 1.00 0.00 C ATOM 133 CD LYS A 7 5.918 -9.540 1.703 1.00 0.00 C ATOM 134 CE LYS A 7 6.222 -9.808 0.227 1.00 0.00 C ATOM 135 NZ LYS A 7 7.405 -8.955 -0.080 1.00 0.00 N ATOM 0 H LYS A 7 2.573 -8.664 4.253 1.00 0.00 H new ATOM 0 HA LYS A 7 3.752 -6.421 2.809 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.609 -9.325 2.854 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.169 -8.805 1.240 1.00 0.00 H new ATOM 0 HG2 LYS A 7 5.246 -7.644 0.915 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.602 -7.614 2.630 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.845 -9.500 2.275 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.323 -10.355 2.116 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.439 -10.862 0.053 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.373 -9.549 -0.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.263 -8.480 -0.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.521 -8.240 0.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.258 -9.548 -0.127 1.00 0.00 H new ATOM 149 N ILE A 8 0.687 -6.931 2.267 1.00 0.00 N ATOM 150 CA ILE A 8 -0.475 -6.476 1.450 1.00 0.00 C ATOM 151 C ILE A 8 -1.193 -5.322 2.153 1.00 0.00 C ATOM 152 O ILE A 8 -2.075 -4.695 1.598 1.00 0.00 O ATOM 153 CB ILE A 8 -1.395 -7.694 1.354 1.00 0.00 C ATOM 154 CG1 ILE A 8 -0.579 -8.909 0.908 1.00 0.00 C ATOM 155 CG2 ILE A 8 -2.505 -7.412 0.337 1.00 0.00 C ATOM 156 CD1 ILE A 8 -1.517 -10.025 0.438 1.00 0.00 C ATOM 0 H ILE A 8 0.446 -7.370 3.156 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.171 -6.115 0.467 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.842 -7.897 2.327 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.097 -8.627 0.101 1.00 0.00 H new ATOM 0 HG13 ILE A 8 0.039 -9.265 1.732 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.162 -8.279 0.266 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.081 -6.544 0.659 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.062 -7.212 -0.639 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -0.928 -10.886 0.122 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.175 -10.316 1.257 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.116 -9.668 -0.400 1.00 0.00 H new ATOM 168 N GLY A 9 -0.822 -5.037 3.371 1.00 0.00 N ATOM 169 CA GLY A 9 -1.484 -3.926 4.111 1.00 0.00 C ATOM 170 C GLY A 9 -1.535 -2.677 3.229 1.00 0.00 C ATOM 171 O GLY A 9 -2.588 -2.119 2.989 1.00 0.00 O ATOM 0 H GLY A 9 -0.089 -5.525 3.886 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.493 -4.220 4.401 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.938 -3.712 5.030 1.00 0.00 H new ATOM 175 N ILE A 10 -0.408 -2.232 2.748 1.00 0.00 N ATOM 176 CA ILE A 10 -0.393 -1.016 1.886 1.00 0.00 C ATOM 177 C ILE A 10 -1.327 -1.199 0.686 1.00 0.00 C ATOM 178 O ILE A 10 -1.741 -0.242 0.062 1.00 0.00 O ATOM 179 CB ILE A 10 1.057 -0.884 1.425 1.00 0.00 C ATOM 180 CG1 ILE A 10 1.954 -0.659 2.644 1.00 0.00 C ATOM 181 CG2 ILE A 10 1.185 0.303 0.468 1.00 0.00 C ATOM 182 CD1 ILE A 10 1.614 0.687 3.286 1.00 0.00 C ATOM 0 H ILE A 10 0.504 -2.657 2.914 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.738 -0.128 2.416 1.00 0.00 H new ATOM 0 HB ILE A 10 1.361 -1.795 0.910 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.814 -1.464 3.366 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.002 -0.677 2.346 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.220 0.396 0.140 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.543 0.143 -0.398 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.883 1.217 0.980 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.253 0.848 4.154 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.777 1.486 2.563 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.570 0.688 3.599 1.00 0.00 H new ATOM 194 N GLY A 11 -1.662 -2.417 0.357 1.00 0.00 N ATOM 195 CA GLY A 11 -2.566 -2.649 -0.804 1.00 0.00 C ATOM 196 C GLY A 11 -4.023 -2.642 -0.333 1.00 0.00 C ATOM 197 O GLY A 11 -4.859 -1.952 -0.879 1.00 0.00 O ATOM 0 H GLY A 11 -1.350 -3.259 0.841 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.413 -1.875 -1.556 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.331 -3.603 -1.276 1.00 0.00 H new ATOM 201 N LYS A 12 -4.328 -3.413 0.674 1.00 0.00 N ATOM 202 CA LYS A 12 -5.729 -3.468 1.184 1.00 0.00 C ATOM 203 C LYS A 12 -6.179 -2.097 1.698 1.00 0.00 C ATOM 204 O LYS A 12 -7.357 -1.802 1.753 1.00 0.00 O ATOM 205 CB LYS A 12 -5.681 -4.471 2.336 1.00 0.00 C ATOM 206 CG LYS A 12 -6.515 -5.703 1.982 1.00 0.00 C ATOM 207 CD LYS A 12 -5.879 -6.944 2.610 1.00 0.00 C ATOM 208 CE LYS A 12 -6.499 -7.196 3.986 1.00 0.00 C ATOM 209 NZ LYS A 12 -7.824 -7.819 3.703 1.00 0.00 N ATOM 0 H LYS A 12 -3.665 -4.010 1.168 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.435 -3.755 0.404 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.650 -4.763 2.534 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.063 -4.011 3.247 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.536 -5.581 2.344 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.572 -5.818 0.900 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.033 -7.810 1.966 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.802 -6.805 2.705 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.873 -7.856 4.586 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.611 -6.267 4.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.556 -7.353 4.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.051 -7.708 2.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.790 -8.831 3.941 1.00 0.00 H new ATOM 223 N PHE A 13 -5.257 -1.258 2.080 1.00 0.00 N ATOM 224 CA PHE A 13 -5.645 0.085 2.596 1.00 0.00 C ATOM 225 C PHE A 13 -6.301 0.903 1.485 1.00 0.00 C ATOM 226 O PHE A 13 -7.348 1.489 1.669 1.00 0.00 O ATOM 227 CB PHE A 13 -4.337 0.734 3.046 1.00 0.00 C ATOM 228 CG PHE A 13 -4.223 0.637 4.548 1.00 0.00 C ATOM 229 CD1 PHE A 13 -4.574 -0.550 5.203 1.00 0.00 C ATOM 230 CD2 PHE A 13 -3.767 1.735 5.287 1.00 0.00 C ATOM 231 CE1 PHE A 13 -4.466 -0.639 6.598 1.00 0.00 C ATOM 232 CE2 PHE A 13 -3.659 1.646 6.681 1.00 0.00 C ATOM 233 CZ PHE A 13 -4.009 0.459 7.335 1.00 0.00 C ATOM 0 H PHE A 13 -4.254 -1.443 2.058 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.365 0.023 3.412 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.490 0.238 2.573 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.310 1.778 2.734 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.928 -1.397 4.634 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.498 2.651 4.782 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.735 -1.555 7.103 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -3.306 2.493 7.251 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.926 0.391 8.410 1.00 0.00 H new ATOM 243 N LEU A 14 -5.701 0.938 0.327 1.00 0.00 N ATOM 244 CA LEU A 14 -6.307 1.710 -0.796 1.00 0.00 C ATOM 245 C LEU A 14 -7.585 1.011 -1.256 1.00 0.00 C ATOM 246 O LEU A 14 -8.463 1.610 -1.844 1.00 0.00 O ATOM 247 CB LEU A 14 -5.257 1.695 -1.908 1.00 0.00 C ATOM 248 CG LEU A 14 -5.134 3.092 -2.519 1.00 0.00 C ATOM 249 CD1 LEU A 14 -6.475 3.512 -3.126 1.00 0.00 C ATOM 250 CD2 LEU A 14 -4.733 4.089 -1.431 1.00 0.00 C ATOM 0 H LEU A 14 -4.822 0.468 0.110 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.572 2.728 -0.511 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.294 1.376 -1.508 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.537 0.975 -2.677 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.374 3.078 -3.301 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.382 4.508 -3.560 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.761 2.803 -3.903 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.238 3.525 -2.348 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.645 5.085 -1.865 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.493 4.100 -0.649 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.775 3.794 -1.002 1.00 0.00 H new ATOM 262 N HIS A 15 -7.689 -0.260 -0.984 1.00 0.00 N ATOM 263 CA HIS A 15 -8.900 -1.028 -1.393 1.00 0.00 C ATOM 264 C HIS A 15 -10.009 -0.851 -0.360 1.00 0.00 C ATOM 265 O HIS A 15 -11.053 -0.292 -0.634 1.00 0.00 O ATOM 266 CB HIS A 15 -8.433 -2.485 -1.438 1.00 0.00 C ATOM 267 CG HIS A 15 -9.338 -3.283 -2.336 1.00 0.00 C ATOM 268 ND1 HIS A 15 -9.304 -4.597 -2.731 1.00 0.00 N flip ATOM 269 CD2 HIS A 15 -10.448 -2.730 -2.953 1.00 0.00 C flip ATOM 270 CE1 HIS A 15 -10.374 -4.858 -3.582 1.00 0.00 C flip ATOM 271 NE2 HIS A 15 -11.031 -3.700 -3.683 1.00 0.00 N flip ATOM 0 H HIS A 15 -6.981 -0.805 -0.492 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.305 -0.695 -2.349 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.407 -2.536 -1.802 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.436 -2.909 -0.434 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -8.601 -5.279 -2.444 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -10.785 -1.708 -2.865 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.620 -5.796 -4.058 1.00 0.00 H new ATOM 279 N SER A 16 -9.784 -1.331 0.819 1.00 0.00 N ATOM 280 CA SER A 16 -10.814 -1.209 1.890 1.00 0.00 C ATOM 281 C SER A 16 -11.361 0.216 1.946 1.00 0.00 C ATOM 282 O SER A 16 -12.528 0.438 2.194 1.00 0.00 O ATOM 283 CB SER A 16 -10.087 -1.557 3.189 1.00 0.00 C ATOM 284 OG SER A 16 -10.749 -0.927 4.279 1.00 0.00 O ATOM 0 H SER A 16 -8.926 -1.808 1.097 1.00 0.00 H new ATOM 0 HA SER A 16 -11.666 -1.866 1.713 1.00 0.00 H new ATOM 0 HB2 SER A 16 -10.071 -2.637 3.333 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.049 -1.227 3.139 1.00 0.00 H new ATOM 0 HG SER A 16 -10.287 -1.149 5.114 1.00 0.00 H new ATOM 290 N ALA A 17 -10.523 1.176 1.717 1.00 0.00 N ATOM 291 CA ALA A 17 -10.979 2.596 1.756 1.00 0.00 C ATOM 292 C ALA A 17 -11.908 2.891 0.575 1.00 0.00 C ATOM 293 O ALA A 17 -12.977 3.445 0.739 1.00 0.00 O ATOM 294 CB ALA A 17 -9.700 3.429 1.657 1.00 0.00 C ATOM 0 H ALA A 17 -9.534 1.045 1.503 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.541 2.821 2.662 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.953 4.489 1.679 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.047 3.194 2.498 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.187 3.198 0.723 1.00 0.00 H new ATOM 300 N LYS A 18 -11.513 2.523 -0.611 1.00 0.00 N ATOM 301 CA LYS A 18 -12.382 2.783 -1.795 1.00 0.00 C ATOM 302 C LYS A 18 -13.447 1.687 -1.915 1.00 0.00 C ATOM 303 O LYS A 18 -14.224 1.663 -2.850 1.00 0.00 O ATOM 304 CB LYS A 18 -11.431 2.754 -2.998 1.00 0.00 C ATOM 305 CG LYS A 18 -12.225 2.497 -4.283 1.00 0.00 C ATOM 306 CD LYS A 18 -11.287 2.566 -5.490 1.00 0.00 C ATOM 307 CE LYS A 18 -11.670 3.756 -6.373 1.00 0.00 C ATOM 308 NZ LYS A 18 -11.616 4.940 -5.472 1.00 0.00 N ATOM 0 H LYS A 18 -10.630 2.055 -0.813 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.913 3.732 -1.723 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.897 3.701 -3.073 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.681 1.975 -2.861 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.703 1.519 -4.237 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.020 3.236 -4.385 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.255 2.667 -5.155 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.348 1.641 -6.063 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.979 3.865 -7.209 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.666 3.628 -6.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.477 5.801 -6.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.508 5.014 -4.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.825 4.833 -4.805 1.00 0.00 H new ATOM 322 N LYS A 19 -13.489 0.777 -0.980 1.00 0.00 N ATOM 323 CA LYS A 19 -14.502 -0.315 -1.057 1.00 0.00 C ATOM 324 C LYS A 19 -15.188 -0.525 0.296 1.00 0.00 C ATOM 325 O LYS A 19 -15.990 -1.423 0.460 1.00 0.00 O ATOM 326 CB LYS A 19 -13.707 -1.559 -1.446 1.00 0.00 C ATOM 327 CG LYS A 19 -14.673 -2.697 -1.772 1.00 0.00 C ATOM 328 CD LYS A 19 -14.571 -3.040 -3.259 1.00 0.00 C ATOM 329 CE LYS A 19 -15.099 -4.455 -3.493 1.00 0.00 C ATOM 330 NZ LYS A 19 -14.653 -4.805 -4.871 1.00 0.00 N ATOM 0 H LYS A 19 -12.870 0.742 -0.170 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.292 -0.084 -1.772 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -13.075 -1.345 -2.308 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -13.045 -1.851 -0.630 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.437 -3.573 -1.168 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -15.693 -2.405 -1.524 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -15.144 -2.324 -3.848 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -13.535 -2.968 -3.590 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -14.698 -5.153 -2.758 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.185 -4.491 -3.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -14.977 -5.765 -5.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -15.055 -4.127 -5.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.615 -4.768 -4.920 1.00 0.00 H new ATOM 344 N PHE A 20 -14.880 0.286 1.270 1.00 0.00 N ATOM 345 CA PHE A 20 -15.520 0.114 2.606 1.00 0.00 C ATOM 346 C PHE A 20 -15.821 1.478 3.235 1.00 0.00 C ATOM 347 O PHE A 20 -16.401 1.559 4.301 1.00 0.00 O ATOM 348 CB PHE A 20 -14.487 -0.647 3.437 1.00 0.00 C ATOM 349 CG PHE A 20 -15.186 -1.670 4.300 1.00 0.00 C ATOM 350 CD1 PHE A 20 -15.509 -2.928 3.776 1.00 0.00 C ATOM 351 CD2 PHE A 20 -15.511 -1.361 5.626 1.00 0.00 C ATOM 352 CE1 PHE A 20 -16.158 -3.877 4.578 1.00 0.00 C ATOM 353 CE2 PHE A 20 -16.159 -2.309 6.428 1.00 0.00 C ATOM 354 CZ PHE A 20 -16.482 -3.566 5.904 1.00 0.00 C ATOM 0 H PHE A 20 -14.216 1.057 1.200 1.00 0.00 H new ATOM 0 HA PHE A 20 -16.470 -0.417 2.545 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -13.769 -1.139 2.781 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.925 0.047 4.061 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -15.258 -3.167 2.753 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -15.262 -0.391 6.031 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -16.408 -4.847 4.174 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -16.409 -2.070 7.451 1.00 0.00 H new ATOM 0 HZ PHE A 20 -16.982 -4.297 6.523 1.00 0.00 H new HETATM 364 N NH2 A 21 -15.449 2.565 2.617 1.00 0.00 N TER 367 NH2 A 21