USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 151 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -148:sc= 0.0429 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.097 USER MOD Single : A 6 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.454) USER MOD Single : A 8 MET CE :methyl -130:sc= -0.0209 (180deg=-0.451) USER MOD Single : A 9 LYS NZ :NH3+ -140:sc= -0.381 (180deg=-2.07!) USER MOD Single : A 13 SER OG : rot 97:sc= 1.12 USER MOD Single : A 15 LYS NZ :NH3+ -150:sc= 0.992 (180deg=-0.0478) USER MOD Single : A 16 SER OG : rot 54:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -7.498 4.600 -4.698 1.00 0.00 N ATOM 2 CA MET A 1 -7.535 5.188 -3.324 1.00 0.00 C ATOM 3 C MET A 1 -7.259 4.091 -2.288 1.00 0.00 C ATOM 4 O MET A 1 -6.696 3.060 -2.608 1.00 0.00 O ATOM 5 CB MET A 1 -8.954 5.758 -3.157 1.00 0.00 C ATOM 6 CG MET A 1 -8.903 7.042 -2.320 1.00 0.00 C ATOM 7 SD MET A 1 -10.024 6.881 -0.904 1.00 0.00 S ATOM 8 CE MET A 1 -11.548 7.341 -1.763 1.00 0.00 C ATOM 0 H1 MET A 1 -7.147 5.311 -5.371 1.00 0.00 H new ATOM 0 H2 MET A 1 -6.866 3.774 -4.705 1.00 0.00 H new ATOM 0 H3 MET A 1 -8.456 4.305 -4.975 1.00 0.00 H new ATOM 0 HA MET A 1 -6.781 5.963 -3.182 1.00 0.00 H new ATOM 0 HB2 MET A 1 -9.389 5.967 -4.134 1.00 0.00 H new ATOM 0 HB3 MET A 1 -9.597 5.023 -2.673 1.00 0.00 H new ATOM 0 HG2 MET A 1 -7.886 7.224 -1.974 1.00 0.00 H new ATOM 0 HG3 MET A 1 -9.190 7.899 -2.930 1.00 0.00 H new ATOM 0 HE1 MET A 1 -12.384 7.308 -1.064 1.00 0.00 H new ATOM 0 HE2 MET A 1 -11.450 8.350 -2.164 1.00 0.00 H new ATOM 0 HE3 MET A 1 -11.730 6.643 -2.580 1.00 0.00 H new ATOM 20 N ALA A 2 -7.645 4.295 -1.050 1.00 0.00 N ATOM 21 CA ALA A 2 -7.402 3.257 0.000 1.00 0.00 C ATOM 22 C ALA A 2 -8.373 2.074 -0.175 1.00 0.00 C ATOM 23 O ALA A 2 -9.025 1.643 0.762 1.00 0.00 O ATOM 24 CB ALA A 2 -7.654 3.971 1.333 1.00 0.00 C ATOM 0 H ALA A 2 -8.118 5.137 -0.722 1.00 0.00 H new ATOM 0 HA ALA A 2 -6.395 2.845 -0.057 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -7.495 3.273 2.155 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -6.966 4.811 1.432 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -8.680 4.338 1.361 1.00 0.00 H new ATOM 30 N THR A 3 -8.467 1.543 -1.364 1.00 0.00 N ATOM 31 CA THR A 3 -9.372 0.388 -1.616 1.00 0.00 C ATOM 32 C THR A 3 -8.550 -0.900 -1.593 1.00 0.00 C ATOM 33 O THR A 3 -8.813 -1.806 -0.825 1.00 0.00 O ATOM 34 CB THR A 3 -9.963 0.648 -3.010 1.00 0.00 C ATOM 35 OG1 THR A 3 -9.020 1.365 -3.805 1.00 0.00 O ATOM 36 CG2 THR A 3 -11.249 1.477 -2.874 1.00 0.00 C ATOM 0 H THR A 3 -7.948 1.865 -2.181 1.00 0.00 H new ATOM 0 HA THR A 3 -10.159 0.282 -0.869 1.00 0.00 H new ATOM 0 HB THR A 3 -10.190 -0.305 -3.489 1.00 0.00 H new ATOM 0 HG1 THR A 3 -9.399 1.528 -4.694 1.00 0.00 H new ATOM 0 HG21 THR A 3 -11.669 1.662 -3.863 1.00 0.00 H new ATOM 0 HG22 THR A 3 -11.972 0.930 -2.269 1.00 0.00 H new ATOM 0 HG23 THR A 3 -11.020 2.428 -2.394 1.00 0.00 H new ATOM 44 N LEU A 4 -7.535 -0.968 -2.410 1.00 0.00 N ATOM 45 CA LEU A 4 -6.660 -2.173 -2.440 1.00 0.00 C ATOM 46 C LEU A 4 -5.583 -2.038 -1.359 1.00 0.00 C ATOM 47 O LEU A 4 -4.400 -2.029 -1.642 1.00 0.00 O ATOM 48 CB LEU A 4 -6.034 -2.190 -3.839 1.00 0.00 C ATOM 49 CG LEU A 4 -6.749 -3.230 -4.706 1.00 0.00 C ATOM 50 CD1 LEU A 4 -6.936 -2.679 -6.120 1.00 0.00 C ATOM 51 CD2 LEU A 4 -5.907 -4.507 -4.764 1.00 0.00 C ATOM 0 H LEU A 4 -7.272 -0.232 -3.065 1.00 0.00 H new ATOM 0 HA LEU A 4 -7.206 -3.096 -2.245 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -6.113 -1.204 -4.296 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.972 -2.426 -3.771 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.724 -3.454 -4.274 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.445 -3.421 -6.735 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -7.534 -1.769 -6.080 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.962 -2.454 -6.555 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.414 -5.249 -5.381 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.932 -4.281 -5.196 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -5.775 -4.902 -3.757 1.00 0.00 H new ATOM 63 N GLU A 5 -5.994 -1.917 -0.124 1.00 0.00 N ATOM 64 CA GLU A 5 -5.008 -1.770 1.001 1.00 0.00 C ATOM 65 C GLU A 5 -3.882 -2.801 0.869 1.00 0.00 C ATOM 66 O GLU A 5 -2.731 -2.506 1.124 1.00 0.00 O ATOM 67 CB GLU A 5 -5.807 -2.009 2.292 1.00 0.00 C ATOM 68 CG GLU A 5 -6.790 -3.178 2.120 1.00 0.00 C ATOM 69 CD GLU A 5 -6.432 -4.293 3.092 1.00 0.00 C ATOM 70 OE1 GLU A 5 -6.522 -4.065 4.282 1.00 0.00 O ATOM 71 OE2 GLU A 5 -6.077 -5.360 2.633 1.00 0.00 O ATOM 0 H GLU A 5 -6.974 -1.913 0.161 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.539 -0.786 0.995 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.123 -2.222 3.114 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -6.354 -1.105 2.559 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -7.810 -2.838 2.300 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -6.754 -3.549 1.096 1.00 0.00 H new ATOM 78 N LYS A 6 -4.200 -4.007 0.466 1.00 0.00 N ATOM 79 CA LYS A 6 -3.145 -5.054 0.313 1.00 0.00 C ATOM 80 C LYS A 6 -1.996 -4.547 -0.553 1.00 0.00 C ATOM 81 O LYS A 6 -0.840 -4.664 -0.185 1.00 0.00 O ATOM 82 CB LYS A 6 -3.838 -6.235 -0.366 1.00 0.00 C ATOM 83 CG LYS A 6 -4.266 -7.264 0.680 1.00 0.00 C ATOM 84 CD LYS A 6 -3.144 -8.278 0.909 1.00 0.00 C ATOM 85 CE LYS A 6 -3.203 -8.805 2.350 1.00 0.00 C ATOM 86 NZ LYS A 6 -4.567 -9.401 2.509 1.00 0.00 N ATOM 0 H LYS A 6 -5.146 -4.311 0.236 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.715 -5.330 1.276 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.708 -5.886 -0.921 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.164 -6.697 -1.087 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.510 -6.762 1.616 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.169 -7.777 0.349 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.240 -9.105 0.206 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.177 -7.812 0.722 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.427 -9.550 2.526 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.041 -8.001 3.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.562 -10.073 3.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.256 -8.646 2.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.832 -9.899 1.635 1.00 0.00 H new ATOM 100 N LEU A 7 -2.301 -3.981 -1.692 1.00 0.00 N ATOM 101 CA LEU A 7 -1.220 -3.453 -2.585 1.00 0.00 C ATOM 102 C LEU A 7 -0.305 -2.484 -1.811 1.00 0.00 C ATOM 103 O LEU A 7 0.799 -2.195 -2.236 1.00 0.00 O ATOM 104 CB LEU A 7 -1.958 -2.748 -3.746 1.00 0.00 C ATOM 105 CG LEU A 7 -1.848 -1.221 -3.640 1.00 0.00 C ATOM 106 CD1 LEU A 7 -0.535 -0.751 -4.277 1.00 0.00 C ATOM 107 CD2 LEU A 7 -3.022 -0.579 -4.380 1.00 0.00 C ATOM 0 H LEU A 7 -3.251 -3.860 -2.044 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.568 -4.242 -2.959 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.541 -3.078 -4.697 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.008 -3.039 -3.740 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.866 -0.930 -2.590 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.461 0.334 -4.200 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.306 -1.210 -3.758 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.516 -1.042 -5.327 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.948 0.506 -4.307 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.997 -0.875 -5.429 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.959 -0.910 -3.932 1.00 0.00 H new ATOM 119 N MET A 8 -0.733 -1.997 -0.665 1.00 0.00 N ATOM 120 CA MET A 8 0.142 -1.069 0.109 1.00 0.00 C ATOM 121 C MET A 8 1.155 -1.894 0.907 1.00 0.00 C ATOM 122 O MET A 8 2.335 -1.621 0.868 1.00 0.00 O ATOM 123 CB MET A 8 -0.801 -0.229 1.001 1.00 0.00 C ATOM 124 CG MET A 8 -0.734 -0.678 2.466 1.00 0.00 C ATOM 125 SD MET A 8 -1.951 0.247 3.441 1.00 0.00 S ATOM 126 CE MET A 8 -1.054 1.819 3.505 1.00 0.00 C ATOM 0 H MET A 8 -1.638 -2.202 -0.242 1.00 0.00 H new ATOM 0 HA MET A 8 0.724 -0.397 -0.522 1.00 0.00 H new ATOM 0 HB2 MET A 8 -0.530 0.824 0.929 1.00 0.00 H new ATOM 0 HB3 MET A 8 -1.825 -0.320 0.638 1.00 0.00 H new ATOM 0 HG2 MET A 8 -0.932 -1.747 2.539 1.00 0.00 H new ATOM 0 HG3 MET A 8 0.267 -0.511 2.863 1.00 0.00 H new ATOM 0 HE1 MET A 8 -1.007 2.170 4.536 1.00 0.00 H new ATOM 0 HE2 MET A 8 -0.043 1.677 3.124 1.00 0.00 H new ATOM 0 HE3 MET A 8 -1.571 2.558 2.894 1.00 0.00 H new ATOM 136 N LYS A 9 0.721 -2.929 1.585 1.00 0.00 N ATOM 137 CA LYS A 9 1.696 -3.778 2.321 1.00 0.00 C ATOM 138 C LYS A 9 2.572 -4.464 1.278 1.00 0.00 C ATOM 139 O LYS A 9 3.777 -4.547 1.416 1.00 0.00 O ATOM 140 CB LYS A 9 0.859 -4.785 3.112 1.00 0.00 C ATOM 141 CG LYS A 9 1.607 -5.161 4.396 1.00 0.00 C ATOM 142 CD LYS A 9 0.977 -6.412 5.025 1.00 0.00 C ATOM 143 CE LYS A 9 0.149 -6.027 6.259 1.00 0.00 C ATOM 144 NZ LYS A 9 1.101 -5.337 7.182 1.00 0.00 N ATOM 0 H LYS A 9 -0.255 -3.216 1.658 1.00 0.00 H new ATOM 0 HA LYS A 9 2.343 -3.225 3.002 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.113 -4.357 3.355 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.674 -5.675 2.510 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.658 -5.346 4.173 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.572 -4.332 5.103 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.342 -6.914 4.295 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.758 -7.118 5.308 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.678 -5.371 5.987 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.285 -6.909 6.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.910 -5.631 8.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.077 -5.592 6.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.980 -4.307 7.100 1.00 0.00 H new ATOM 158 N ALA A 10 1.960 -4.891 0.207 1.00 0.00 N ATOM 159 CA ALA A 10 2.721 -5.519 -0.917 1.00 0.00 C ATOM 160 C ALA A 10 3.823 -4.598 -1.303 1.00 0.00 C ATOM 161 O ALA A 10 4.999 -4.906 -1.257 1.00 0.00 O ATOM 162 CB ALA A 10 1.764 -5.509 -2.111 1.00 0.00 C ATOM 0 H ALA A 10 0.953 -4.832 0.059 1.00 0.00 H new ATOM 0 HA ALA A 10 3.092 -6.507 -0.645 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.256 -5.956 -2.975 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.870 -6.082 -1.865 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.484 -4.482 -2.344 1.00 0.00 H new ATOM 168 N PHE A 11 3.395 -3.460 -1.728 1.00 0.00 N ATOM 169 CA PHE A 11 4.308 -2.446 -2.188 1.00 0.00 C ATOM 170 C PHE A 11 5.293 -2.073 -1.129 1.00 0.00 C ATOM 171 O PHE A 11 6.467 -2.164 -1.332 1.00 0.00 O ATOM 172 CB PHE A 11 3.462 -1.248 -2.472 1.00 0.00 C ATOM 173 CG PHE A 11 4.418 -0.191 -2.857 1.00 0.00 C ATOM 174 CD1 PHE A 11 5.089 -0.295 -4.064 1.00 0.00 C ATOM 175 CD2 PHE A 11 4.640 0.866 -1.996 1.00 0.00 C ATOM 176 CE1 PHE A 11 6.002 0.698 -4.436 1.00 0.00 C ATOM 177 CE2 PHE A 11 5.555 1.868 -2.352 1.00 0.00 C ATOM 178 CZ PHE A 11 6.232 1.785 -3.581 1.00 0.00 C ATOM 0 H PHE A 11 2.410 -3.197 -1.771 1.00 0.00 H new ATOM 0 HA PHE A 11 4.866 -2.805 -3.053 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.750 -1.448 -3.273 1.00 0.00 H new ATOM 0 HB3 PHE A 11 2.883 -0.957 -1.596 1.00 0.00 H new ATOM 0 HD1 PHE A 11 4.909 -1.138 -4.715 1.00 0.00 H new ATOM 0 HD2 PHE A 11 4.113 0.921 -1.055 1.00 0.00 H new ATOM 0 HE1 PHE A 11 6.527 0.627 -5.377 1.00 0.00 H new ATOM 0 HE2 PHE A 11 5.738 2.698 -1.686 1.00 0.00 H new ATOM 0 HZ PHE A 11 6.929 2.559 -3.867 1.00 0.00 H new ATOM 188 N GLU A 12 4.831 -1.598 -0.022 1.00 0.00 N ATOM 189 CA GLU A 12 5.795 -1.175 1.013 1.00 0.00 C ATOM 190 C GLU A 12 6.790 -2.319 1.249 1.00 0.00 C ATOM 191 O GLU A 12 7.989 -2.116 1.325 1.00 0.00 O ATOM 192 CB GLU A 12 4.974 -0.879 2.261 1.00 0.00 C ATOM 193 CG GLU A 12 4.712 0.623 2.350 1.00 0.00 C ATOM 194 CD GLU A 12 5.695 1.249 3.334 1.00 0.00 C ATOM 195 OE1 GLU A 12 6.885 1.047 3.173 1.00 0.00 O ATOM 196 OE2 GLU A 12 5.249 1.929 4.237 1.00 0.00 O ATOM 0 H GLU A 12 3.845 -1.484 0.212 1.00 0.00 H new ATOM 0 HA GLU A 12 6.367 -0.293 0.726 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.030 -1.423 2.226 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.506 -1.220 3.149 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.822 1.082 1.367 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.688 0.806 2.675 1.00 0.00 H new ATOM 203 N SER A 13 6.293 -3.534 1.305 1.00 0.00 N ATOM 204 CA SER A 13 7.194 -4.719 1.462 1.00 0.00 C ATOM 205 C SER A 13 8.153 -4.781 0.259 1.00 0.00 C ATOM 206 O SER A 13 9.213 -5.370 0.323 1.00 0.00 O ATOM 207 CB SER A 13 6.257 -5.934 1.465 1.00 0.00 C ATOM 208 OG SER A 13 5.479 -5.931 2.662 1.00 0.00 O ATOM 0 H SER A 13 5.299 -3.755 1.248 1.00 0.00 H new ATOM 0 HA SER A 13 7.798 -4.678 2.368 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.603 -5.905 0.593 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.837 -6.854 1.398 1.00 0.00 H new ATOM 0 HG SER A 13 4.602 -5.534 2.481 1.00 0.00 H new ATOM 214 N LEU A 14 7.775 -4.153 -0.821 1.00 0.00 N ATOM 215 CA LEU A 14 8.615 -4.110 -2.054 1.00 0.00 C ATOM 216 C LEU A 14 9.414 -2.805 -2.039 1.00 0.00 C ATOM 217 O LEU A 14 10.576 -2.764 -2.397 1.00 0.00 O ATOM 218 CB LEU A 14 7.566 -4.230 -3.197 1.00 0.00 C ATOM 219 CG LEU A 14 7.898 -3.391 -4.445 1.00 0.00 C ATOM 220 CD1 LEU A 14 7.758 -1.919 -4.107 1.00 0.00 C ATOM 221 CD2 LEU A 14 9.312 -3.673 -4.962 1.00 0.00 C ATOM 0 H LEU A 14 6.890 -3.652 -0.902 1.00 0.00 H new ATOM 0 HA LEU A 14 9.365 -4.894 -2.160 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.480 -5.277 -3.488 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.592 -3.924 -2.815 1.00 0.00 H new ATOM 0 HG LEU A 14 7.199 -3.665 -5.235 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.992 -1.320 -4.987 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.735 -1.714 -3.790 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.446 -1.664 -3.301 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.506 -3.061 -5.843 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.038 -3.432 -4.186 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.399 -4.727 -5.226 1.00 0.00 H new ATOM 233 N LYS A 15 8.817 -1.758 -1.544 1.00 0.00 N ATOM 234 CA LYS A 15 9.517 -0.468 -1.391 1.00 0.00 C ATOM 235 C LYS A 15 10.747 -0.778 -0.554 1.00 0.00 C ATOM 236 O LYS A 15 11.860 -0.405 -0.856 1.00 0.00 O ATOM 237 CB LYS A 15 8.483 0.352 -0.615 1.00 0.00 C ATOM 238 CG LYS A 15 9.110 1.026 0.600 1.00 0.00 C ATOM 239 CD LYS A 15 8.575 2.456 0.740 1.00 0.00 C ATOM 240 CE LYS A 15 9.316 3.185 1.873 1.00 0.00 C ATOM 241 NZ LYS A 15 9.188 2.305 3.073 1.00 0.00 N ATOM 0 H LYS A 15 7.846 -1.750 -1.233 1.00 0.00 H new ATOM 0 HA LYS A 15 9.840 0.047 -2.296 1.00 0.00 H new ATOM 0 HB2 LYS A 15 8.050 1.108 -1.270 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.668 -0.297 -0.294 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.884 0.455 1.500 1.00 0.00 H new ATOM 0 HG3 LYS A 15 10.195 1.043 0.497 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.706 2.996 -0.198 1.00 0.00 H new ATOM 0 HD3 LYS A 15 7.505 2.434 0.949 1.00 0.00 H new ATOM 0 HE2 LYS A 15 10.363 3.346 1.616 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.879 4.166 2.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.189 2.889 3.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.298 1.770 3.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.989 1.642 3.104 1.00 0.00 H new ATOM 255 N SER A 16 10.486 -1.516 0.478 1.00 0.00 N ATOM 256 CA SER A 16 11.530 -2.000 1.419 1.00 0.00 C ATOM 257 C SER A 16 12.865 -2.261 0.708 1.00 0.00 C ATOM 258 O SER A 16 13.903 -1.752 1.095 1.00 0.00 O ATOM 259 CB SER A 16 10.928 -3.319 1.909 1.00 0.00 C ATOM 260 OG SER A 16 9.910 -3.044 2.873 1.00 0.00 O ATOM 0 H SER A 16 9.543 -1.820 0.722 1.00 0.00 H new ATOM 0 HA SER A 16 11.759 -1.283 2.207 1.00 0.00 H new ATOM 0 HB2 SER A 16 10.510 -3.875 1.070 1.00 0.00 H new ATOM 0 HB3 SER A 16 11.704 -3.944 2.351 1.00 0.00 H new ATOM 0 HG SER A 16 9.258 -2.420 2.491 1.00 0.00 H new ATOM 266 N PHE A 17 12.843 -3.067 -0.309 1.00 0.00 N ATOM 267 CA PHE A 17 14.093 -3.400 -1.044 1.00 0.00 C ATOM 268 C PHE A 17 14.141 -2.698 -2.407 1.00 0.00 C ATOM 269 O PHE A 17 14.953 -3.025 -3.247 1.00 0.00 O ATOM 270 CB PHE A 17 14.034 -4.920 -1.212 1.00 0.00 C ATOM 271 CG PHE A 17 12.767 -5.342 -1.920 1.00 0.00 C ATOM 272 CD1 PHE A 17 12.558 -4.989 -3.256 1.00 0.00 C ATOM 273 CD2 PHE A 17 11.803 -6.089 -1.237 1.00 0.00 C ATOM 274 CE1 PHE A 17 11.394 -5.385 -3.910 1.00 0.00 C ATOM 275 CE2 PHE A 17 10.632 -6.484 -1.890 1.00 0.00 C ATOM 276 CZ PHE A 17 10.429 -6.133 -3.233 1.00 0.00 C ATOM 0 H PHE A 17 12.002 -3.517 -0.669 1.00 0.00 H new ATOM 0 HA PHE A 17 14.986 -3.071 -0.512 1.00 0.00 H new ATOM 0 HB2 PHE A 17 14.901 -5.260 -1.778 1.00 0.00 H new ATOM 0 HB3 PHE A 17 14.084 -5.399 -0.234 1.00 0.00 H new ATOM 0 HD1 PHE A 17 13.301 -4.408 -3.782 1.00 0.00 H new ATOM 0 HD2 PHE A 17 11.963 -6.361 -0.204 1.00 0.00 H new ATOM 0 HE1 PHE A 17 11.237 -5.113 -4.943 1.00 0.00 H new ATOM 0 HE2 PHE A 17 9.885 -7.058 -1.362 1.00 0.00 H new ATOM 0 HZ PHE A 17 9.528 -6.441 -3.742 1.00 0.00 H new HETATM 286 N NH2 A 18 13.297 -1.745 -2.667 1.00 0.00 N TER 289 NH2 A 18