USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 225 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+ -106:sc=0.000576 (180deg=-0.0433) 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 175 SER OG : rot 180:sc= 0 USER MOD Single : A 183 SER OG : rot 180:sc= 0 USER MOD Single : A 184 CYS SG : rot 83:sc= 0.00395 USER MOD Single : A 186 THR OG1 : rot 26:sc= 0.503 USER MOD Single : A 190 SER OG : rot 83:sc= 0.024 USER MOD Single : A 193 GLN : amide:sc= -0.0516 X(o=-0.052,f=0) USER MOD Single : A 195 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -16.058 8.457 -2.884 1.00 0.00 N ATOM 2 CA LYS A 1 -16.905 7.452 -2.167 1.00 0.00 C ATOM 3 C LYS A 1 -17.314 6.326 -3.127 1.00 0.00 C ATOM 4 O LYS A 1 -17.730 6.581 -4.243 1.00 0.00 O ATOM 5 CB LYS A 1 -18.144 8.212 -1.673 1.00 0.00 C ATOM 6 CG LYS A 1 -17.810 9.008 -0.407 1.00 0.00 C ATOM 7 CD LYS A 1 -19.069 9.717 0.099 1.00 0.00 C ATOM 8 CE LYS A 1 -18.702 10.691 1.227 1.00 0.00 C ATOM 9 NZ LYS A 1 -19.569 11.889 1.022 1.00 0.00 N ATOM 0 H1 LYS A 1 -15.067 8.352 -2.586 1.00 0.00 H new ATOM 0 H2 LYS A 1 -16.129 8.302 -3.910 1.00 0.00 H new ATOM 0 H3 LYS A 1 -16.388 9.416 -2.655 1.00 0.00 H new ATOM 0 HA LYS A 1 -16.367 6.993 -1.338 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -18.500 8.887 -2.452 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -18.952 7.510 -1.467 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -17.422 8.341 0.363 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -17.029 9.738 -0.619 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -19.546 10.257 -0.719 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -19.790 8.983 0.460 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -18.878 10.243 2.205 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -17.646 10.959 1.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -19.368 12.593 1.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -19.375 12.302 0.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -20.569 11.607 1.076 1.00 0.00 H new ATOM 22 N LYS A 2 -17.194 5.090 -2.699 1.00 0.00 N ATOM 23 CA LYS A 2 -17.570 3.930 -3.573 1.00 0.00 C ATOM 24 C LYS A 2 -17.862 2.684 -2.723 1.00 0.00 C ATOM 25 O LYS A 2 -17.423 2.579 -1.591 1.00 0.00 O ATOM 26 CB LYS A 2 -16.354 3.683 -4.475 1.00 0.00 C ATOM 27 CG LYS A 2 -16.702 4.039 -5.926 1.00 0.00 C ATOM 28 CD LYS A 2 -15.425 4.384 -6.700 1.00 0.00 C ATOM 29 CE LYS A 2 -14.651 3.103 -7.039 1.00 0.00 C ATOM 30 NZ LYS A 2 -13.287 3.288 -6.460 1.00 0.00 N ATOM 0 H LYS A 2 -16.849 4.833 -1.774 1.00 0.00 H new ATOM 0 HA LYS A 2 -18.470 4.140 -4.151 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -15.510 4.284 -4.136 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -16.048 2.639 -4.411 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -17.211 3.202 -6.403 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -17.390 4.884 -5.947 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -15.679 4.918 -7.616 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -14.799 5.050 -6.106 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -15.140 2.226 -6.615 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -14.601 2.950 -8.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -12.709 2.446 -6.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -12.839 4.124 -6.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -13.362 3.423 -5.431 1.00 0.00 H new ATOM 44 N GLY A 171 -18.591 1.740 -3.273 1.00 0.00 N ATOM 45 CA GLY A 171 -18.920 0.484 -2.528 1.00 0.00 C ATOM 46 C GLY A 171 -18.078 -0.660 -3.102 1.00 0.00 C ATOM 47 O GLY A 171 -18.606 -1.646 -3.579 1.00 0.00 O ATOM 0 H GLY A 171 -18.975 1.788 -4.217 1.00 0.00 H new ATOM 0 HA2 GLY A 171 -18.713 0.609 -1.465 1.00 0.00 H new ATOM 0 HA3 GLY A 171 -19.982 0.256 -2.621 1.00 0.00 H new ATOM 51 N PHE A 172 -16.773 -0.520 -3.059 1.00 0.00 N ATOM 52 CA PHE A 172 -15.865 -1.578 -3.599 1.00 0.00 C ATOM 53 C PHE A 172 -14.926 -2.089 -2.495 1.00 0.00 C ATOM 54 O PHE A 172 -14.175 -1.313 -1.930 1.00 0.00 O ATOM 55 CB PHE A 172 -15.070 -0.888 -4.715 1.00 0.00 C ATOM 56 CG PHE A 172 -15.776 -1.080 -6.038 1.00 0.00 C ATOM 57 CD1 PHE A 172 -16.836 -0.240 -6.396 1.00 0.00 C ATOM 58 CD2 PHE A 172 -15.368 -2.102 -6.904 1.00 0.00 C ATOM 59 CE1 PHE A 172 -17.489 -0.420 -7.621 1.00 0.00 C ATOM 60 CE2 PHE A 172 -16.021 -2.282 -8.129 1.00 0.00 C ATOM 61 CZ PHE A 172 -17.082 -1.441 -8.487 1.00 0.00 C ATOM 0 H PHE A 172 -16.295 0.292 -2.668 1.00 0.00 H new ATOM 0 HA PHE A 172 -16.413 -2.444 -3.969 1.00 0.00 H new ATOM 0 HB2 PHE A 172 -14.968 0.175 -4.498 1.00 0.00 H new ATOM 0 HB3 PHE A 172 -14.063 -1.301 -4.766 1.00 0.00 H new ATOM 0 HD1 PHE A 172 -17.151 0.547 -5.727 1.00 0.00 H new ATOM 0 HD2 PHE A 172 -14.550 -2.751 -6.627 1.00 0.00 H new ATOM 0 HE1 PHE A 172 -18.307 0.229 -7.898 1.00 0.00 H new ATOM 0 HE2 PHE A 172 -15.707 -3.069 -8.798 1.00 0.00 H new ATOM 0 HZ PHE A 172 -17.586 -1.580 -9.432 1.00 0.00 H new ATOM 71 N PRO A 173 -14.996 -3.378 -2.223 1.00 0.00 N ATOM 72 CA PRO A 173 -14.136 -3.998 -1.172 1.00 0.00 C ATOM 73 C PRO A 173 -12.699 -4.206 -1.679 1.00 0.00 C ATOM 74 O PRO A 173 -12.331 -3.733 -2.739 1.00 0.00 O ATOM 75 CB PRO A 173 -14.829 -5.331 -0.886 1.00 0.00 C ATOM 76 CG PRO A 173 -15.588 -5.663 -2.130 1.00 0.00 C ATOM 77 CD PRO A 173 -15.874 -4.376 -2.857 1.00 0.00 C ATOM 0 HA PRO A 173 -14.036 -3.376 -0.282 1.00 0.00 H new ATOM 0 HB2 PRO A 173 -14.102 -6.108 -0.651 1.00 0.00 H new ATOM 0 HB3 PRO A 173 -15.497 -5.250 -0.029 1.00 0.00 H new ATOM 0 HG2 PRO A 173 -15.009 -6.337 -2.761 1.00 0.00 H new ATOM 0 HG3 PRO A 173 -16.517 -6.177 -1.884 1.00 0.00 H new ATOM 0 HD2 PRO A 173 -15.662 -4.469 -3.922 1.00 0.00 H new ATOM 0 HD3 PRO A 173 -16.923 -4.095 -2.764 1.00 0.00 H new ATOM 85 N PHE A 174 -11.890 -4.904 -0.906 1.00 0.00 N ATOM 86 CA PHE A 174 -10.454 -5.174 -1.265 1.00 0.00 C ATOM 87 C PHE A 174 -9.598 -3.894 -1.206 1.00 0.00 C ATOM 88 O PHE A 174 -8.406 -3.945 -1.454 1.00 0.00 O ATOM 89 CB PHE A 174 -10.445 -5.796 -2.671 1.00 0.00 C ATOM 90 CG PHE A 174 -9.273 -6.746 -2.799 1.00 0.00 C ATOM 91 CD1 PHE A 174 -9.368 -8.051 -2.296 1.00 0.00 C ATOM 92 CD2 PHE A 174 -8.090 -6.322 -3.419 1.00 0.00 C ATOM 93 CE1 PHE A 174 -8.282 -8.928 -2.414 1.00 0.00 C ATOM 94 CE2 PHE A 174 -7.006 -7.200 -3.537 1.00 0.00 C ATOM 95 CZ PHE A 174 -7.102 -8.503 -3.034 1.00 0.00 C ATOM 0 H PHE A 174 -12.176 -5.309 -0.015 1.00 0.00 H new ATOM 0 HA PHE A 174 -10.009 -5.859 -0.543 1.00 0.00 H new ATOM 0 HB2 PHE A 174 -11.379 -6.329 -2.850 1.00 0.00 H new ATOM 0 HB3 PHE A 174 -10.375 -5.013 -3.426 1.00 0.00 H new ATOM 0 HD1 PHE A 174 -10.278 -8.380 -1.817 1.00 0.00 H new ATOM 0 HD2 PHE A 174 -8.014 -5.317 -3.806 1.00 0.00 H new ATOM 0 HE1 PHE A 174 -8.356 -9.933 -2.026 1.00 0.00 H new ATOM 0 HE2 PHE A 174 -6.095 -6.872 -4.016 1.00 0.00 H new ATOM 0 HZ PHE A 174 -6.265 -9.180 -3.125 1.00 0.00 H new ATOM 105 N SER A 175 -10.173 -2.759 -0.862 1.00 0.00 N ATOM 106 CA SER A 175 -9.373 -1.498 -0.771 1.00 0.00 C ATOM 107 C SER A 175 -8.483 -1.598 0.462 1.00 0.00 C ATOM 108 O SER A 175 -7.312 -1.265 0.421 1.00 0.00 O ATOM 109 CB SER A 175 -10.381 -0.349 -0.646 1.00 0.00 C ATOM 110 OG SER A 175 -9.973 0.724 -1.484 1.00 0.00 O ATOM 0 H SER A 175 -11.164 -2.657 -0.641 1.00 0.00 H new ATOM 0 HA SER A 175 -8.736 -1.331 -1.640 1.00 0.00 H new ATOM 0 HB2 SER A 175 -11.376 -0.690 -0.930 1.00 0.00 H new ATOM 0 HB3 SER A 175 -10.443 -0.014 0.390 1.00 0.00 H new ATOM 0 HG SER A 175 -10.615 1.460 -1.409 1.00 0.00 H new ATOM 116 N ILE A 176 -9.038 -2.083 1.547 1.00 0.00 N ATOM 117 CA ILE A 176 -8.238 -2.248 2.800 1.00 0.00 C ATOM 118 C ILE A 176 -7.134 -3.290 2.535 1.00 0.00 C ATOM 119 O ILE A 176 -6.045 -3.190 3.063 1.00 0.00 O ATOM 120 CB ILE A 176 -9.222 -2.704 3.896 1.00 0.00 C ATOM 121 CG1 ILE A 176 -8.490 -2.761 5.243 1.00 0.00 C ATOM 122 CG2 ILE A 176 -9.811 -4.087 3.580 1.00 0.00 C ATOM 123 CD1 ILE A 176 -9.500 -2.641 6.386 1.00 0.00 C ATOM 0 H ILE A 176 -10.014 -2.372 1.618 1.00 0.00 H new ATOM 0 HA ILE A 176 -7.750 -1.327 3.119 1.00 0.00 H new ATOM 0 HB ILE A 176 -10.041 -1.986 3.939 1.00 0.00 H new ATOM 0 HG12 ILE A 176 -7.939 -3.698 5.329 1.00 0.00 H new ATOM 0 HG13 ILE A 176 -7.759 -1.955 5.305 1.00 0.00 H new ATOM 0 HG21 ILE A 176 -10.500 -4.379 4.372 1.00 0.00 H new ATOM 0 HG22 ILE A 176 -10.345 -4.047 2.631 1.00 0.00 H new ATOM 0 HG23 ILE A 176 -9.006 -4.819 3.512 1.00 0.00 H new ATOM 0 HD11 ILE A 176 -8.976 -2.682 7.341 1.00 0.00 H new ATOM 0 HD12 ILE A 176 -10.031 -1.693 6.304 1.00 0.00 H new ATOM 0 HD13 ILE A 176 -10.214 -3.463 6.329 1.00 0.00 H new ATOM 135 N PHE A 177 -7.416 -4.273 1.701 1.00 0.00 N ATOM 136 CA PHE A 177 -6.411 -5.327 1.357 1.00 0.00 C ATOM 137 C PHE A 177 -5.283 -4.695 0.530 1.00 0.00 C ATOM 138 O PHE A 177 -4.133 -5.055 0.679 1.00 0.00 O ATOM 139 CB PHE A 177 -7.178 -6.362 0.522 1.00 0.00 C ATOM 140 CG PHE A 177 -6.442 -7.683 0.522 1.00 0.00 C ATOM 141 CD1 PHE A 177 -5.312 -7.859 -0.288 1.00 0.00 C ATOM 142 CD2 PHE A 177 -6.891 -8.733 1.331 1.00 0.00 C ATOM 143 CE1 PHE A 177 -4.634 -9.083 -0.289 1.00 0.00 C ATOM 144 CE2 PHE A 177 -6.212 -9.957 1.332 1.00 0.00 C ATOM 145 CZ PHE A 177 -5.083 -10.132 0.521 1.00 0.00 C ATOM 0 H PHE A 177 -8.318 -4.386 1.239 1.00 0.00 H new ATOM 0 HA PHE A 177 -5.960 -5.784 2.238 1.00 0.00 H new ATOM 0 HB2 PHE A 177 -8.181 -6.496 0.928 1.00 0.00 H new ATOM 0 HB3 PHE A 177 -7.293 -6.002 -0.500 1.00 0.00 H new ATOM 0 HD1 PHE A 177 -4.964 -7.049 -0.912 1.00 0.00 H new ATOM 0 HD2 PHE A 177 -7.762 -8.599 1.955 1.00 0.00 H new ATOM 0 HE1 PHE A 177 -3.764 -9.218 -0.915 1.00 0.00 H new ATOM 0 HE2 PHE A 177 -6.558 -10.766 1.958 1.00 0.00 H new ATOM 0 HZ PHE A 177 -4.559 -11.077 0.521 1.00 0.00 H new ATOM 155 N LEU A 178 -5.607 -3.749 -0.329 1.00 0.00 N ATOM 156 CA LEU A 178 -4.565 -3.075 -1.164 1.00 0.00 C ATOM 157 C LEU A 178 -3.626 -2.286 -0.249 1.00 0.00 C ATOM 158 O LEU A 178 -2.428 -2.300 -0.433 1.00 0.00 O ATOM 159 CB LEU A 178 -5.319 -2.145 -2.129 1.00 0.00 C ATOM 160 CG LEU A 178 -4.686 -2.177 -3.530 1.00 0.00 C ATOM 161 CD1 LEU A 178 -3.203 -1.797 -3.455 1.00 0.00 C ATOM 162 CD2 LEU A 178 -4.820 -3.580 -4.133 1.00 0.00 C ATOM 0 H LEU A 178 -6.559 -3.416 -0.485 1.00 0.00 H new ATOM 0 HA LEU A 178 -3.957 -3.785 -1.725 1.00 0.00 H new ATOM 0 HB2 LEU A 178 -6.364 -2.449 -2.191 1.00 0.00 H new ATOM 0 HB3 LEU A 178 -5.306 -1.126 -1.743 1.00 0.00 H new ATOM 0 HG LEU A 178 -5.208 -1.457 -4.161 1.00 0.00 H new ATOM 0 HD11 LEU A 178 -2.769 -1.824 -4.455 1.00 0.00 H new ATOM 0 HD12 LEU A 178 -3.105 -0.792 -3.044 1.00 0.00 H new ATOM 0 HD13 LEU A 178 -2.678 -2.504 -2.812 1.00 0.00 H new ATOM 0 HD21 LEU A 178 -4.369 -3.594 -5.125 1.00 0.00 H new ATOM 0 HD22 LEU A 178 -4.311 -4.301 -3.493 1.00 0.00 H new ATOM 0 HD23 LEU A 178 -5.875 -3.844 -4.210 1.00 0.00 H new ATOM 174 N LEU A 179 -4.175 -1.623 0.739 1.00 0.00 N ATOM 175 CA LEU A 179 -3.339 -0.839 1.702 1.00 0.00 C ATOM 176 C LEU A 179 -2.577 -1.830 2.590 1.00 0.00 C ATOM 177 O LEU A 179 -1.386 -1.688 2.802 1.00 0.00 O ATOM 178 CB LEU A 179 -4.318 0.009 2.527 1.00 0.00 C ATOM 179 CG LEU A 179 -3.730 1.405 2.759 1.00 0.00 C ATOM 180 CD1 LEU A 179 -4.833 2.348 3.244 1.00 0.00 C ATOM 181 CD2 LEU A 179 -2.623 1.332 3.818 1.00 0.00 C ATOM 0 H LEU A 179 -5.178 -1.591 0.922 1.00 0.00 H new ATOM 0 HA LEU A 179 -2.611 -0.195 1.209 1.00 0.00 H new ATOM 0 HB2 LEU A 179 -5.272 0.089 2.006 1.00 0.00 H new ATOM 0 HB3 LEU A 179 -4.516 -0.475 3.483 1.00 0.00 H new ATOM 0 HG LEU A 179 -3.312 1.779 1.824 1.00 0.00 H new ATOM 0 HD11 LEU A 179 -4.416 3.341 3.409 1.00 0.00 H new ATOM 0 HD12 LEU A 179 -5.619 2.405 2.492 1.00 0.00 H new ATOM 0 HD13 LEU A 179 -5.251 1.970 4.177 1.00 0.00 H new ATOM 0 HD21 LEU A 179 -2.208 2.327 3.980 1.00 0.00 H new ATOM 0 HD22 LEU A 179 -3.038 0.956 4.753 1.00 0.00 H new ATOM 0 HD23 LEU A 179 -1.835 0.661 3.475 1.00 0.00 H new ATOM 193 N ALA A 180 -3.265 -2.840 3.092 1.00 0.00 N ATOM 194 CA ALA A 180 -2.602 -3.871 3.953 1.00 0.00 C ATOM 195 C ALA A 180 -1.463 -4.502 3.146 1.00 0.00 C ATOM 196 O ALA A 180 -0.371 -4.696 3.651 1.00 0.00 O ATOM 197 CB ALA A 180 -3.680 -4.910 4.279 1.00 0.00 C ATOM 0 H ALA A 180 -4.262 -2.990 2.938 1.00 0.00 H new ATOM 0 HA ALA A 180 -2.186 -3.456 4.871 1.00 0.00 H new ATOM 0 HB1 ALA A 180 -3.254 -5.692 4.908 1.00 0.00 H new ATOM 0 HB2 ALA A 180 -4.502 -4.428 4.807 1.00 0.00 H new ATOM 0 HB3 ALA A 180 -4.052 -5.351 3.354 1.00 0.00 H new ATOM 203 N LEU A 181 -1.710 -4.797 1.886 1.00 0.00 N ATOM 204 CA LEU A 181 -0.643 -5.392 1.024 1.00 0.00 C ATOM 205 C LEU A 181 0.396 -4.303 0.704 1.00 0.00 C ATOM 206 O LEU A 181 1.577 -4.582 0.646 1.00 0.00 O ATOM 207 CB LEU A 181 -1.345 -5.876 -0.252 1.00 0.00 C ATOM 208 CG LEU A 181 -0.393 -6.760 -1.068 1.00 0.00 C ATOM 209 CD1 LEU A 181 -0.605 -8.230 -0.695 1.00 0.00 C ATOM 210 CD2 LEU A 181 -0.679 -6.572 -2.561 1.00 0.00 C ATOM 0 H LEU A 181 -2.606 -4.649 1.422 1.00 0.00 H new ATOM 0 HA LEU A 181 -0.124 -6.219 1.508 1.00 0.00 H new ATOM 0 HB2 LEU A 181 -2.243 -6.436 0.007 1.00 0.00 H new ATOM 0 HB3 LEU A 181 -1.663 -5.021 -0.849 1.00 0.00 H new ATOM 0 HG LEU A 181 0.637 -6.476 -0.851 1.00 0.00 H new ATOM 0 HD11 LEU A 181 0.073 -8.854 -1.277 1.00 0.00 H new ATOM 0 HD12 LEU A 181 -0.404 -8.368 0.367 1.00 0.00 H new ATOM 0 HD13 LEU A 181 -1.635 -8.515 -0.910 1.00 0.00 H new ATOM 0 HD21 LEU A 181 -0.004 -7.199 -3.143 1.00 0.00 H new ATOM 0 HD22 LEU A 181 -1.710 -6.856 -2.772 1.00 0.00 H new ATOM 0 HD23 LEU A 181 -0.527 -5.527 -2.832 1.00 0.00 H new ATOM 222 N LEU A 182 -0.043 -3.073 0.503 1.00 0.00 N ATOM 223 CA LEU A 182 0.898 -1.940 0.192 1.00 0.00 C ATOM 224 C LEU A 182 2.044 -1.885 1.214 1.00 0.00 C ATOM 225 O LEU A 182 3.187 -1.699 0.840 1.00 0.00 O ATOM 226 CB LEU A 182 0.061 -0.651 0.276 1.00 0.00 C ATOM 227 CG LEU A 182 0.398 0.312 -0.871 1.00 0.00 C ATOM 228 CD1 LEU A 182 1.874 0.712 -0.811 1.00 0.00 C ATOM 229 CD2 LEU A 182 0.098 -0.351 -2.220 1.00 0.00 C ATOM 0 H LEU A 182 -1.027 -2.806 0.542 1.00 0.00 H new ATOM 0 HA LEU A 182 1.348 -2.068 -0.793 1.00 0.00 H new ATOM 0 HB2 LEU A 182 -0.999 -0.901 0.243 1.00 0.00 H new ATOM 0 HB3 LEU A 182 0.243 -0.159 1.231 1.00 0.00 H new ATOM 0 HG LEU A 182 -0.217 1.206 -0.766 1.00 0.00 H new ATOM 0 HD11 LEU A 182 2.099 1.395 -1.630 1.00 0.00 H new ATOM 0 HD12 LEU A 182 2.079 1.205 0.139 1.00 0.00 H new ATOM 0 HD13 LEU A 182 2.496 -0.179 -0.900 1.00 0.00 H new ATOM 0 HD21 LEU A 182 0.340 0.340 -3.027 1.00 0.00 H new ATOM 0 HD22 LEU A 182 0.699 -1.254 -2.323 1.00 0.00 H new ATOM 0 HD23 LEU A 182 -0.959 -0.611 -2.270 1.00 0.00 H new ATOM 241 N SER A 183 1.749 -2.051 2.489 1.00 0.00 N ATOM 242 CA SER A 183 2.829 -2.015 3.535 1.00 0.00 C ATOM 243 C SER A 183 3.833 -3.156 3.310 1.00 0.00 C ATOM 244 O SER A 183 5.003 -3.030 3.623 1.00 0.00 O ATOM 245 CB SER A 183 2.130 -2.173 4.887 1.00 0.00 C ATOM 246 OG SER A 183 3.019 -1.765 5.923 1.00 0.00 O ATOM 0 H SER A 183 0.808 -2.210 2.848 1.00 0.00 H new ATOM 0 HA SER A 183 3.389 -1.081 3.490 1.00 0.00 H new ATOM 0 HB2 SER A 183 1.221 -1.571 4.913 1.00 0.00 H new ATOM 0 HB3 SER A 183 1.830 -3.210 5.036 1.00 0.00 H new ATOM 0 HG SER A 183 2.576 -1.863 6.792 1.00 0.00 H new ATOM 252 N CYS A 184 3.380 -4.253 2.761 1.00 0.00 N ATOM 253 CA CYS A 184 4.289 -5.409 2.491 1.00 0.00 C ATOM 254 C CYS A 184 5.132 -5.097 1.245 1.00 0.00 C ATOM 255 O CYS A 184 6.281 -5.484 1.164 1.00 0.00 O ATOM 256 CB CYS A 184 3.385 -6.623 2.243 1.00 0.00 C ATOM 257 SG CYS A 184 2.454 -7.014 3.747 1.00 0.00 S ATOM 0 H CYS A 184 2.409 -4.400 2.485 1.00 0.00 H new ATOM 0 HA CYS A 184 4.969 -5.603 3.321 1.00 0.00 H new ATOM 0 HB2 CYS A 184 2.698 -6.414 1.423 1.00 0.00 H new ATOM 0 HB3 CYS A 184 3.987 -7.481 1.944 1.00 0.00 H new ATOM 0 HG CYS A 184 1.400 -6.256 3.815 1.00 0.00 H new ATOM 263 N ILE A 185 4.566 -4.396 0.282 1.00 0.00 N ATOM 264 CA ILE A 185 5.322 -4.042 -0.969 1.00 0.00 C ATOM 265 C ILE A 185 6.412 -3.005 -0.662 1.00 0.00 C ATOM 266 O ILE A 185 7.469 -3.016 -1.262 1.00 0.00 O ATOM 267 CB ILE A 185 4.295 -3.460 -1.965 1.00 0.00 C ATOM 268 CG1 ILE A 185 3.087 -4.398 -2.146 1.00 0.00 C ATOM 269 CG2 ILE A 185 4.955 -3.250 -3.332 1.00 0.00 C ATOM 270 CD1 ILE A 185 3.544 -5.844 -2.377 1.00 0.00 C ATOM 0 H ILE A 185 3.606 -4.052 0.311 1.00 0.00 H new ATOM 0 HA ILE A 185 5.814 -4.921 -1.385 1.00 0.00 H new ATOM 0 HB ILE A 185 3.947 -2.511 -1.557 1.00 0.00 H new ATOM 0 HG12 ILE A 185 2.450 -4.351 -1.263 1.00 0.00 H new ATOM 0 HG13 ILE A 185 2.486 -4.063 -2.991 1.00 0.00 H new ATOM 0 HG21 ILE A 185 4.225 -2.839 -4.029 1.00 0.00 H new ATOM 0 HG22 ILE A 185 5.790 -2.556 -3.230 1.00 0.00 H new ATOM 0 HG23 ILE A 185 5.321 -4.205 -3.710 1.00 0.00 H new ATOM 0 HD11 ILE A 185 2.672 -6.486 -2.502 1.00 0.00 H new ATOM 0 HD12 ILE A 185 4.161 -5.892 -3.274 1.00 0.00 H new ATOM 0 HD13 ILE A 185 4.125 -6.184 -1.519 1.00 0.00 H new ATOM 282 N THR A 186 6.157 -2.119 0.267 1.00 0.00 N ATOM 283 CA THR A 186 7.170 -1.071 0.628 1.00 0.00 C ATOM 284 C THR A 186 8.385 -1.676 1.359 1.00 0.00 C ATOM 285 O THR A 186 9.453 -1.092 1.347 1.00 0.00 O ATOM 286 CB THR A 186 6.442 -0.046 1.520 1.00 0.00 C ATOM 287 OG1 THR A 186 5.579 -0.698 2.445 1.00 0.00 O ATOM 288 CG2 THR A 186 5.616 0.897 0.643 1.00 0.00 C ATOM 0 H THR A 186 5.286 -2.073 0.796 1.00 0.00 H new ATOM 0 HA THR A 186 7.567 -0.600 -0.271 1.00 0.00 H new ATOM 0 HB THR A 186 7.191 0.517 2.078 1.00 0.00 H new ATOM 0 HG1 THR A 186 5.912 -1.602 2.622 1.00 0.00 H new ATOM 0 HG21 THR A 186 5.101 1.622 1.273 1.00 0.00 H new ATOM 0 HG22 THR A 186 6.275 1.421 -0.049 1.00 0.00 H new ATOM 0 HG23 THR A 186 4.883 0.321 0.079 1.00 0.00 H new ATOM 296 N VAL A 187 8.241 -2.827 1.986 1.00 0.00 N ATOM 297 CA VAL A 187 9.402 -3.453 2.710 1.00 0.00 C ATOM 298 C VAL A 187 10.560 -3.763 1.733 1.00 0.00 C ATOM 299 O VAL A 187 11.655 -3.273 1.947 1.00 0.00 O ATOM 300 CB VAL A 187 8.863 -4.726 3.388 1.00 0.00 C ATOM 301 CG1 VAL A 187 10.008 -5.473 4.079 1.00 0.00 C ATOM 302 CG2 VAL A 187 7.809 -4.348 4.438 1.00 0.00 C ATOM 0 H VAL A 187 7.371 -3.358 2.027 1.00 0.00 H new ATOM 0 HA VAL A 187 9.816 -2.775 3.456 1.00 0.00 H new ATOM 0 HB VAL A 187 8.414 -5.366 2.628 1.00 0.00 H new ATOM 0 HG11 VAL A 187 9.620 -6.373 4.557 1.00 0.00 H new ATOM 0 HG12 VAL A 187 10.760 -5.750 3.340 1.00 0.00 H new ATOM 0 HG13 VAL A 187 10.460 -4.828 4.833 1.00 0.00 H new ATOM 0 HG21 VAL A 187 7.430 -5.252 4.915 1.00 0.00 H new ATOM 0 HG22 VAL A 187 8.261 -3.702 5.191 1.00 0.00 H new ATOM 0 HG23 VAL A 187 6.986 -3.821 3.954 1.00 0.00 H new ATOM 312 N PRO A 188 10.309 -4.547 0.694 1.00 0.00 N ATOM 313 CA PRO A 188 11.385 -4.877 -0.290 1.00 0.00 C ATOM 314 C PRO A 188 11.828 -3.625 -1.059 1.00 0.00 C ATOM 315 O PRO A 188 12.966 -3.530 -1.485 1.00 0.00 O ATOM 316 CB PRO A 188 10.739 -5.919 -1.205 1.00 0.00 C ATOM 317 CG PRO A 188 9.277 -5.659 -1.091 1.00 0.00 C ATOM 318 CD PRO A 188 9.042 -5.197 0.318 1.00 0.00 C ATOM 0 HA PRO A 188 12.293 -5.255 0.179 1.00 0.00 H new ATOM 0 HB2 PRO A 188 11.082 -5.811 -2.234 1.00 0.00 H new ATOM 0 HB3 PRO A 188 10.988 -6.933 -0.890 1.00 0.00 H new ATOM 0 HG2 PRO A 188 8.959 -4.901 -1.807 1.00 0.00 H new ATOM 0 HG3 PRO A 188 8.703 -6.561 -1.306 1.00 0.00 H new ATOM 0 HD2 PRO A 188 8.204 -4.502 0.376 1.00 0.00 H new ATOM 0 HD3 PRO A 188 8.810 -6.032 0.979 1.00 0.00 H new ATOM 326 N VAL A 189 10.944 -2.667 -1.226 1.00 0.00 N ATOM 327 CA VAL A 189 11.302 -1.405 -1.953 1.00 0.00 C ATOM 328 C VAL A 189 12.395 -0.676 -1.162 1.00 0.00 C ATOM 329 O VAL A 189 13.361 -0.197 -1.729 1.00 0.00 O ATOM 330 CB VAL A 189 10.004 -0.583 -2.042 1.00 0.00 C ATOM 331 CG1 VAL A 189 10.299 0.843 -2.523 1.00 0.00 C ATOM 332 CG2 VAL A 189 9.049 -1.248 -3.038 1.00 0.00 C ATOM 0 H VAL A 189 9.983 -2.706 -0.887 1.00 0.00 H new ATOM 0 HA VAL A 189 11.694 -1.583 -2.954 1.00 0.00 H new ATOM 0 HB VAL A 189 9.553 -0.541 -1.051 1.00 0.00 H new ATOM 0 HG11 VAL A 189 9.368 1.408 -2.579 1.00 0.00 H new ATOM 0 HG12 VAL A 189 10.977 1.330 -1.823 1.00 0.00 H new ATOM 0 HG13 VAL A 189 10.761 0.806 -3.510 1.00 0.00 H new ATOM 0 HG21 VAL A 189 8.129 -0.667 -3.103 1.00 0.00 H new ATOM 0 HG22 VAL A 189 9.520 -1.292 -4.020 1.00 0.00 H new ATOM 0 HG23 VAL A 189 8.818 -2.258 -2.701 1.00 0.00 H new ATOM 342 N SER A 190 12.248 -0.613 0.140 1.00 0.00 N ATOM 343 CA SER A 190 13.274 0.063 1.002 1.00 0.00 C ATOM 344 C SER A 190 14.614 -0.673 0.887 1.00 0.00 C ATOM 345 O SER A 190 15.666 -0.062 0.865 1.00 0.00 O ATOM 346 CB SER A 190 12.749 -0.015 2.439 1.00 0.00 C ATOM 347 OG SER A 190 11.683 0.911 2.603 1.00 0.00 O ATOM 0 H SER A 190 11.455 -1.004 0.648 1.00 0.00 H new ATOM 0 HA SER A 190 13.434 1.097 0.698 1.00 0.00 H new ATOM 0 HB2 SER A 190 12.404 -1.026 2.658 1.00 0.00 H new ATOM 0 HB3 SER A 190 13.550 0.208 3.143 1.00 0.00 H new ATOM 0 HG SER A 190 10.850 0.513 2.274 1.00 0.00 H new ATOM 353 N ALA A 191 14.564 -1.983 0.807 1.00 0.00 N ATOM 354 CA ALA A 191 15.814 -2.806 0.683 1.00 0.00 C ATOM 355 C ALA A 191 16.542 -2.500 -0.636 1.00 0.00 C ATOM 356 O ALA A 191 17.751 -2.608 -0.721 1.00 0.00 O ATOM 357 CB ALA A 191 15.355 -4.267 0.720 1.00 0.00 C ATOM 0 H ALA A 191 13.700 -2.524 0.822 1.00 0.00 H new ATOM 0 HA ALA A 191 16.518 -2.585 1.486 1.00 0.00 H new ATOM 0 HB1 ALA A 191 16.221 -4.923 0.634 1.00 0.00 H new ATOM 0 HB2 ALA A 191 14.843 -4.464 1.662 1.00 0.00 H new ATOM 0 HB3 ALA A 191 14.673 -4.455 -0.109 1.00 0.00 H new ATOM 363 N ALA A 192 15.810 -2.116 -1.650 1.00 0.00 N ATOM 364 CA ALA A 192 16.427 -1.789 -2.973 1.00 0.00 C ATOM 365 C ALA A 192 16.970 -0.348 -2.972 1.00 0.00 C ATOM 366 O ALA A 192 17.984 -0.070 -3.579 1.00 0.00 O ATOM 367 CB ALA A 192 15.297 -1.943 -3.996 1.00 0.00 C ATOM 0 H ALA A 192 14.796 -2.013 -1.618 1.00 0.00 H new ATOM 0 HA ALA A 192 17.270 -2.441 -3.203 1.00 0.00 H new ATOM 0 HB1 ALA A 192 15.676 -1.718 -4.993 1.00 0.00 H new ATOM 0 HB2 ALA A 192 14.922 -2.966 -3.972 1.00 0.00 H new ATOM 0 HB3 ALA A 192 14.488 -1.254 -3.751 1.00 0.00 H new ATOM 373 N GLN A 193 16.296 0.561 -2.302 1.00 0.00 N ATOM 374 CA GLN A 193 16.761 1.986 -2.260 1.00 0.00 C ATOM 375 C GLN A 193 17.946 2.163 -1.296 1.00 0.00 C ATOM 376 O GLN A 193 18.858 2.916 -1.583 1.00 0.00 O ATOM 377 CB GLN A 193 15.552 2.803 -1.794 1.00 0.00 C ATOM 378 CG GLN A 193 15.648 4.231 -2.347 1.00 0.00 C ATOM 379 CD GLN A 193 15.523 5.246 -1.205 1.00 0.00 C ATOM 380 OE1 GLN A 193 14.631 6.069 -1.206 1.00 0.00 O ATOM 381 NE2 GLN A 193 16.383 5.225 -0.223 1.00 0.00 N ATOM 0 H GLN A 193 15.440 0.375 -1.780 1.00 0.00 H new ATOM 0 HA GLN A 193 17.117 2.313 -3.237 1.00 0.00 H new ATOM 0 HB2 GLN A 193 14.630 2.332 -2.135 1.00 0.00 H new ATOM 0 HB3 GLN A 193 15.515 2.826 -0.705 1.00 0.00 H new ATOM 0 HG2 GLN A 193 16.599 4.367 -2.863 1.00 0.00 H new ATOM 0 HG3 GLN A 193 14.860 4.399 -3.081 1.00 0.00 H new ATOM 0 HE21 GLN A 193 17.134 4.535 -0.218 1.00 0.00 H new ATOM 0 HE22 GLN A 193 16.304 5.898 0.539 1.00 0.00 H new ATOM 390 N VAL A 194 17.944 1.487 -0.165 1.00 0.00 N ATOM 391 CA VAL A 194 19.081 1.625 0.812 1.00 0.00 C ATOM 392 C VAL A 194 20.412 1.182 0.175 1.00 0.00 C ATOM 393 O VAL A 194 21.458 1.747 0.444 1.00 0.00 O ATOM 394 CB VAL A 194 18.718 0.752 2.030 1.00 0.00 C ATOM 395 CG1 VAL A 194 18.599 -0.728 1.644 1.00 0.00 C ATOM 396 CG2 VAL A 194 19.806 0.896 3.096 1.00 0.00 C ATOM 0 H VAL A 194 17.205 0.846 0.124 1.00 0.00 H new ATOM 0 HA VAL A 194 19.220 2.664 1.111 1.00 0.00 H new ATOM 0 HB VAL A 194 17.755 1.089 2.412 1.00 0.00 H new ATOM 0 HG11 VAL A 194 18.342 -1.315 2.526 1.00 0.00 H new ATOM 0 HG12 VAL A 194 17.820 -0.846 0.890 1.00 0.00 H new ATOM 0 HG13 VAL A 194 19.550 -1.076 1.241 1.00 0.00 H new ATOM 0 HG21 VAL A 194 19.553 0.280 3.959 1.00 0.00 H new ATOM 0 HG22 VAL A 194 20.762 0.571 2.686 1.00 0.00 H new ATOM 0 HG23 VAL A 194 19.879 1.939 3.403 1.00 0.00 H new ATOM 406 N LYS A 195 20.358 0.182 -0.662 1.00 0.00 N ATOM 407 CA LYS A 195 21.584 -0.330 -1.346 1.00 0.00 C ATOM 408 C LYS A 195 21.883 0.528 -2.586 1.00 0.00 C ATOM 409 O LYS A 195 20.969 0.775 -3.359 1.00 0.00 O ATOM 410 CB LYS A 195 21.256 -1.776 -1.742 1.00 0.00 C ATOM 411 CG LYS A 195 22.552 -2.544 -2.024 1.00 0.00 C ATOM 412 CD LYS A 195 22.368 -3.441 -3.251 1.00 0.00 C ATOM 413 CE LYS A 195 23.729 -3.995 -3.692 1.00 0.00 C ATOM 414 NZ LYS A 195 23.437 -4.975 -4.780 1.00 0.00 N ATOM 415 OXT LYS A 195 23.023 0.929 -2.739 1.00 0.00 O ATOM 0 H LYS A 195 19.500 -0.312 -0.906 1.00 0.00 H new ATOM 0 HA LYS A 195 22.467 -0.286 -0.708 1.00 0.00 H new ATOM 0 HB2 LYS A 195 20.700 -2.265 -0.942 1.00 0.00 H new ATOM 0 HB3 LYS A 195 20.618 -1.785 -2.625 1.00 0.00 H new ATOM 0 HG2 LYS A 195 23.370 -1.844 -2.193 1.00 0.00 H new ATOM 0 HG3 LYS A 195 22.823 -3.148 -1.158 1.00 0.00 H new ATOM 0 HD2 LYS A 195 21.689 -4.261 -3.016 1.00 0.00 H new ATOM 0 HD3 LYS A 195 21.914 -2.874 -4.064 1.00 0.00 H new ATOM 0 HE2 LYS A 195 24.379 -3.196 -4.049 1.00 0.00 H new ATOM 0 HE3 LYS A 195 24.243 -4.476 -2.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 24.328 -5.388 -5.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 22.824 -5.730 -4.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 22.956 -4.490 -5.564 1.00 0.00 H new TER 429 LYS A 195