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+ 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 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 180:sc= 0 USER MOD Single : A 186 THR OG1 : rot 64:sc= 1.09 USER MOD Single : A 190 SER OG : rot 180:sc= 0.0216 USER MOD Single : A 193 GLN :FLIP amide:sc= -0.36 F(o=-1.8!,f=-0.36) USER MOD Single : A 195 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -23.624 -0.925 2.500 1.00 0.00 N ATOM 2 CA LYS A 1 -22.585 -1.661 1.714 1.00 0.00 C ATOM 3 C LYS A 1 -21.535 -0.678 1.174 1.00 0.00 C ATOM 4 O LYS A 1 -21.842 0.459 0.873 1.00 0.00 O ATOM 5 CB LYS A 1 -23.337 -2.333 0.556 1.00 0.00 C ATOM 6 CG LYS A 1 -22.654 -3.653 0.182 1.00 0.00 C ATOM 7 CD LYS A 1 -23.210 -4.161 -1.152 1.00 0.00 C ATOM 8 CE LYS A 1 -22.745 -5.604 -1.396 1.00 0.00 C ATOM 9 NZ LYS A 1 -21.569 -5.509 -2.313 1.00 0.00 N ATOM 0 H1 LYS A 1 -24.329 -1.599 2.860 1.00 0.00 H new ATOM 0 H2 LYS A 1 -23.173 -0.436 3.299 1.00 0.00 H new ATOM 0 H3 LYS A 1 -24.093 -0.228 1.888 1.00 0.00 H new ATOM 0 HA LYS A 1 -22.057 -2.393 2.326 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -24.372 -2.518 0.843 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -23.360 -1.669 -0.308 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -21.576 -3.508 0.106 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -22.821 -4.395 0.963 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -24.299 -4.117 -1.142 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -22.872 -3.518 -1.965 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -22.471 -6.089 -0.459 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -23.541 -6.200 -1.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -21.209 -6.463 -2.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -21.858 -5.052 -3.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -20.821 -4.945 -1.861 1.00 0.00 H new ATOM 22 N LYS A 2 -20.301 -1.110 1.051 1.00 0.00 N ATOM 23 CA LYS A 2 -19.225 -0.201 0.530 1.00 0.00 C ATOM 24 C LYS A 2 -18.918 -0.476 -0.956 1.00 0.00 C ATOM 25 O LYS A 2 -17.874 -0.084 -1.449 1.00 0.00 O ATOM 26 CB LYS A 2 -17.997 -0.497 1.399 1.00 0.00 C ATOM 27 CG LYS A 2 -18.075 0.307 2.701 1.00 0.00 C ATOM 28 CD LYS A 2 -17.226 -0.376 3.776 1.00 0.00 C ATOM 29 CE LYS A 2 -17.207 0.486 5.044 1.00 0.00 C ATOM 30 NZ LYS A 2 -16.561 -0.360 6.093 1.00 0.00 N ATOM 0 H LYS A 2 -19.991 -2.052 1.288 1.00 0.00 H new ATOM 0 HA LYS A 2 -19.529 0.845 0.583 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -17.946 -1.563 1.622 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -17.087 -0.241 0.857 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -17.720 1.324 2.534 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -19.110 0.381 3.033 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -17.632 -1.362 4.001 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -16.210 -0.525 3.411 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -16.647 1.408 4.884 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -18.216 0.773 5.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -16.516 0.170 6.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -17.119 -1.227 6.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -15.598 -0.612 5.791 1.00 0.00 H new ATOM 44 N GLY A 171 -19.806 -1.140 -1.669 1.00 0.00 N ATOM 45 CA GLY A 171 -19.566 -1.440 -3.115 1.00 0.00 C ATOM 46 C GLY A 171 -18.405 -2.430 -3.238 1.00 0.00 C ATOM 47 O GLY A 171 -18.589 -3.628 -3.117 1.00 0.00 O ATOM 0 H GLY A 171 -20.692 -1.488 -1.303 1.00 0.00 H new ATOM 0 HA2 GLY A 171 -20.466 -1.858 -3.566 1.00 0.00 H new ATOM 0 HA3 GLY A 171 -19.336 -0.522 -3.656 1.00 0.00 H new ATOM 51 N PHE A 172 -17.213 -1.929 -3.467 1.00 0.00 N ATOM 52 CA PHE A 172 -16.013 -2.813 -3.592 1.00 0.00 C ATOM 53 C PHE A 172 -14.977 -2.418 -2.522 1.00 0.00 C ATOM 54 O PHE A 172 -13.999 -1.753 -2.825 1.00 0.00 O ATOM 55 CB PHE A 172 -15.485 -2.573 -5.014 1.00 0.00 C ATOM 56 CG PHE A 172 -14.821 -3.829 -5.531 1.00 0.00 C ATOM 57 CD1 PHE A 172 -13.488 -4.103 -5.201 1.00 0.00 C ATOM 58 CD2 PHE A 172 -15.539 -4.718 -6.341 1.00 0.00 C ATOM 59 CE1 PHE A 172 -12.874 -5.266 -5.679 1.00 0.00 C ATOM 60 CE2 PHE A 172 -14.924 -5.881 -6.818 1.00 0.00 C ATOM 61 CZ PHE A 172 -13.592 -6.155 -6.488 1.00 0.00 C ATOM 0 H PHE A 172 -17.020 -0.933 -3.574 1.00 0.00 H new ATOM 0 HA PHE A 172 -16.238 -3.868 -3.436 1.00 0.00 H new ATOM 0 HB2 PHE A 172 -16.305 -2.286 -5.673 1.00 0.00 H new ATOM 0 HB3 PHE A 172 -14.773 -1.748 -5.013 1.00 0.00 H new ATOM 0 HD1 PHE A 172 -12.934 -3.417 -4.578 1.00 0.00 H new ATOM 0 HD2 PHE A 172 -16.567 -4.506 -6.597 1.00 0.00 H new ATOM 0 HE1 PHE A 172 -11.846 -5.478 -5.424 1.00 0.00 H new ATOM 0 HE2 PHE A 172 -15.478 -6.568 -7.441 1.00 0.00 H new ATOM 0 HZ PHE A 172 -13.118 -7.052 -6.857 1.00 0.00 H new ATOM 71 N PRO A 173 -15.222 -2.835 -1.294 1.00 0.00 N ATOM 72 CA PRO A 173 -14.297 -2.514 -0.168 1.00 0.00 C ATOM 73 C PRO A 173 -13.034 -3.396 -0.198 1.00 0.00 C ATOM 74 O PRO A 173 -12.732 -4.108 0.744 1.00 0.00 O ATOM 75 CB PRO A 173 -15.152 -2.769 1.076 1.00 0.00 C ATOM 76 CG PRO A 173 -16.194 -3.754 0.655 1.00 0.00 C ATOM 77 CD PRO A 173 -16.371 -3.634 -0.836 1.00 0.00 C ATOM 0 HA PRO A 173 -13.914 -1.494 -0.209 1.00 0.00 H new ATOM 0 HB2 PRO A 173 -14.547 -3.164 1.893 1.00 0.00 H new ATOM 0 HB3 PRO A 173 -15.608 -1.846 1.434 1.00 0.00 H new ATOM 0 HG2 PRO A 173 -15.892 -4.766 0.923 1.00 0.00 H new ATOM 0 HG3 PRO A 173 -17.135 -3.556 1.168 1.00 0.00 H new ATOM 0 HD2 PRO A 173 -16.384 -4.615 -1.312 1.00 0.00 H new ATOM 0 HD3 PRO A 173 -17.314 -3.147 -1.083 1.00 0.00 H new ATOM 85 N PHE A 174 -12.290 -3.339 -1.277 1.00 0.00 N ATOM 86 CA PHE A 174 -11.036 -4.149 -1.388 1.00 0.00 C ATOM 87 C PHE A 174 -9.799 -3.281 -1.093 1.00 0.00 C ATOM 88 O PHE A 174 -8.700 -3.795 -0.978 1.00 0.00 O ATOM 89 CB PHE A 174 -11.009 -4.676 -2.825 1.00 0.00 C ATOM 90 CG PHE A 174 -10.229 -5.970 -2.875 1.00 0.00 C ATOM 91 CD1 PHE A 174 -10.839 -7.170 -2.493 1.00 0.00 C ATOM 92 CD2 PHE A 174 -8.896 -5.968 -3.303 1.00 0.00 C ATOM 93 CE1 PHE A 174 -10.116 -8.368 -2.539 1.00 0.00 C ATOM 94 CE2 PHE A 174 -8.173 -7.165 -3.347 1.00 0.00 C ATOM 95 CZ PHE A 174 -8.783 -8.365 -2.966 1.00 0.00 C ATOM 0 H PHE A 174 -12.500 -2.762 -2.091 1.00 0.00 H new ATOM 0 HA PHE A 174 -11.018 -4.965 -0.666 1.00 0.00 H new ATOM 0 HB2 PHE A 174 -12.026 -4.838 -3.183 1.00 0.00 H new ATOM 0 HB3 PHE A 174 -10.553 -3.939 -3.485 1.00 0.00 H new ATOM 0 HD1 PHE A 174 -11.867 -7.172 -2.163 1.00 0.00 H new ATOM 0 HD2 PHE A 174 -8.426 -5.042 -3.599 1.00 0.00 H new ATOM 0 HE1 PHE A 174 -10.587 -9.294 -2.245 1.00 0.00 H new ATOM 0 HE2 PHE A 174 -7.144 -7.163 -3.675 1.00 0.00 H new ATOM 0 HZ PHE A 174 -8.225 -9.289 -3.001 1.00 0.00 H new ATOM 105 N SER A 175 -9.969 -1.980 -0.965 1.00 0.00 N ATOM 106 CA SER A 175 -8.812 -1.071 -0.670 1.00 0.00 C ATOM 107 C SER A 175 -8.139 -1.466 0.650 1.00 0.00 C ATOM 108 O SER A 175 -6.945 -1.291 0.810 1.00 0.00 O ATOM 109 CB SER A 175 -9.389 0.343 -0.585 1.00 0.00 C ATOM 110 OG SER A 175 -8.376 1.277 -0.937 1.00 0.00 O ATOM 0 H SER A 175 -10.869 -1.508 -1.054 1.00 0.00 H new ATOM 0 HA SER A 175 -8.048 -1.137 -1.445 1.00 0.00 H new ATOM 0 HB2 SER A 175 -10.243 0.442 -1.256 1.00 0.00 H new ATOM 0 HB3 SER A 175 -9.751 0.542 0.424 1.00 0.00 H new ATOM 0 HG SER A 175 -8.738 2.186 -0.887 1.00 0.00 H new ATOM 116 N ILE A 176 -8.897 -2.001 1.580 1.00 0.00 N ATOM 117 CA ILE A 176 -8.311 -2.425 2.897 1.00 0.00 C ATOM 118 C ILE A 176 -7.216 -3.480 2.662 1.00 0.00 C ATOM 119 O ILE A 176 -6.170 -3.434 3.283 1.00 0.00 O ATOM 120 CB ILE A 176 -9.458 -2.984 3.764 1.00 0.00 C ATOM 121 CG1 ILE A 176 -10.253 -4.076 3.024 1.00 0.00 C ATOM 122 CG2 ILE A 176 -10.414 -1.850 4.149 1.00 0.00 C ATOM 123 CD1 ILE A 176 -9.891 -5.453 3.587 1.00 0.00 C ATOM 0 H ILE A 176 -9.899 -2.163 1.484 1.00 0.00 H new ATOM 0 HA ILE A 176 -7.847 -1.583 3.411 1.00 0.00 H new ATOM 0 HB ILE A 176 -9.012 -3.427 4.654 1.00 0.00 H new ATOM 0 HG12 ILE A 176 -11.323 -3.898 3.134 1.00 0.00 H new ATOM 0 HG13 ILE A 176 -10.032 -4.040 1.957 1.00 0.00 H new ATOM 0 HG21 ILE A 176 -11.223 -2.248 4.761 1.00 0.00 H new ATOM 0 HG22 ILE A 176 -9.871 -1.092 4.714 1.00 0.00 H new ATOM 0 HG23 ILE A 176 -10.829 -1.402 3.246 1.00 0.00 H new ATOM 0 HD11 ILE A 176 -10.456 -6.222 3.060 1.00 0.00 H new ATOM 0 HD12 ILE A 176 -8.824 -5.632 3.454 1.00 0.00 H new ATOM 0 HD13 ILE A 176 -10.135 -5.487 4.649 1.00 0.00 H new ATOM 135 N PHE A 177 -7.441 -4.407 1.754 1.00 0.00 N ATOM 136 CA PHE A 177 -6.417 -5.453 1.448 1.00 0.00 C ATOM 137 C PHE A 177 -5.311 -4.814 0.605 1.00 0.00 C ATOM 138 O PHE A 177 -4.157 -5.165 0.734 1.00 0.00 O ATOM 139 CB PHE A 177 -7.137 -6.548 0.649 1.00 0.00 C ATOM 140 CG PHE A 177 -7.381 -7.752 1.530 1.00 0.00 C ATOM 141 CD1 PHE A 177 -6.298 -8.473 2.050 1.00 0.00 C ATOM 142 CD2 PHE A 177 -8.691 -8.148 1.827 1.00 0.00 C ATOM 143 CE1 PHE A 177 -6.526 -9.587 2.866 1.00 0.00 C ATOM 144 CE2 PHE A 177 -8.918 -9.261 2.643 1.00 0.00 C ATOM 145 CZ PHE A 177 -7.835 -9.980 3.162 1.00 0.00 C ATOM 0 H PHE A 177 -8.300 -4.480 1.209 1.00 0.00 H new ATOM 0 HA PHE A 177 -5.969 -5.872 2.349 1.00 0.00 H new ATOM 0 HB2 PHE A 177 -8.085 -6.168 0.267 1.00 0.00 H new ATOM 0 HB3 PHE A 177 -6.537 -6.834 -0.215 1.00 0.00 H new ATOM 0 HD1 PHE A 177 -5.287 -8.169 1.821 1.00 0.00 H new ATOM 0 HD2 PHE A 177 -9.526 -7.594 1.426 1.00 0.00 H new ATOM 0 HE1 PHE A 177 -5.691 -10.143 3.267 1.00 0.00 H new ATOM 0 HE2 PHE A 177 -9.928 -9.566 2.873 1.00 0.00 H new ATOM 0 HZ PHE A 177 -8.011 -10.840 3.792 1.00 0.00 H new ATOM 155 N LEU A 178 -5.661 -3.870 -0.244 1.00 0.00 N ATOM 156 CA LEU A 178 -4.647 -3.176 -1.099 1.00 0.00 C ATOM 157 C LEU A 178 -3.698 -2.393 -0.195 1.00 0.00 C ATOM 158 O LEU A 178 -2.503 -2.390 -0.403 1.00 0.00 O ATOM 159 CB LEU A 178 -5.432 -2.235 -2.024 1.00 0.00 C ATOM 160 CG LEU A 178 -6.012 -3.024 -3.203 1.00 0.00 C ATOM 161 CD1 LEU A 178 -7.066 -2.178 -3.924 1.00 0.00 C ATOM 162 CD2 LEU A 178 -4.890 -3.378 -4.185 1.00 0.00 C ATOM 0 H LEU A 178 -6.620 -3.550 -0.379 1.00 0.00 H new ATOM 0 HA LEU A 178 -4.051 -3.872 -1.689 1.00 0.00 H new ATOM 0 HB2 LEU A 178 -6.236 -1.752 -1.468 1.00 0.00 H new ATOM 0 HB3 LEU A 178 -4.778 -1.444 -2.391 1.00 0.00 H new ATOM 0 HG LEU A 178 -6.474 -3.938 -2.829 1.00 0.00 H new ATOM 0 HD11 LEU A 178 -7.475 -2.743 -4.761 1.00 0.00 H new ATOM 0 HD12 LEU A 178 -7.868 -1.926 -3.230 1.00 0.00 H new ATOM 0 HD13 LEU A 178 -6.606 -1.262 -4.295 1.00 0.00 H new ATOM 0 HD21 LEU A 178 -5.304 -3.939 -5.023 1.00 0.00 H new ATOM 0 HD22 LEU A 178 -4.427 -2.463 -4.554 1.00 0.00 H new ATOM 0 HD23 LEU A 178 -4.140 -3.984 -3.677 1.00 0.00 H new ATOM 174 N LEU A 179 -4.234 -1.753 0.815 1.00 0.00 N ATOM 175 CA LEU A 179 -3.384 -0.977 1.768 1.00 0.00 C ATOM 176 C LEU A 179 -2.569 -1.975 2.593 1.00 0.00 C ATOM 177 O LEU A 179 -1.379 -1.798 2.775 1.00 0.00 O ATOM 178 CB LEU A 179 -4.345 -0.173 2.658 1.00 0.00 C ATOM 179 CG LEU A 179 -4.304 1.306 2.265 1.00 0.00 C ATOM 180 CD1 LEU A 179 -5.203 1.544 1.048 1.00 0.00 C ATOM 181 CD2 LEU A 179 -4.799 2.159 3.437 1.00 0.00 C ATOM 0 H LEU A 179 -5.233 -1.735 1.021 1.00 0.00 H new ATOM 0 HA LEU A 179 -2.693 -0.300 1.266 1.00 0.00 H new ATOM 0 HB2 LEU A 179 -5.359 -0.558 2.554 1.00 0.00 H new ATOM 0 HB3 LEU A 179 -4.067 -0.288 3.706 1.00 0.00 H new ATOM 0 HG LEU A 179 -3.280 1.584 2.016 1.00 0.00 H new ATOM 0 HD11 LEU A 179 -5.170 2.598 0.772 1.00 0.00 H new ATOM 0 HD12 LEU A 179 -4.851 0.939 0.212 1.00 0.00 H new ATOM 0 HD13 LEU A 179 -6.228 1.264 1.292 1.00 0.00 H new ATOM 0 HD21 LEU A 179 -4.770 3.212 3.158 1.00 0.00 H new ATOM 0 HD22 LEU A 179 -5.822 1.877 3.685 1.00 0.00 H new ATOM 0 HD23 LEU A 179 -4.157 1.995 4.303 1.00 0.00 H new ATOM 193 N ALA A 180 -3.199 -3.030 3.073 1.00 0.00 N ATOM 194 CA ALA A 180 -2.462 -4.062 3.870 1.00 0.00 C ATOM 195 C ALA A 180 -1.358 -4.665 2.989 1.00 0.00 C ATOM 196 O ALA A 180 -0.239 -4.852 3.432 1.00 0.00 O ATOM 197 CB ALA A 180 -3.500 -5.126 4.248 1.00 0.00 C ATOM 0 H ALA A 180 -4.193 -3.217 2.944 1.00 0.00 H new ATOM 0 HA ALA A 180 -1.994 -3.649 4.764 1.00 0.00 H new ATOM 0 HB1 ALA A 180 -3.020 -5.910 4.834 1.00 0.00 H new ATOM 0 HB2 ALA A 180 -4.294 -4.667 4.837 1.00 0.00 H new ATOM 0 HB3 ALA A 180 -3.925 -5.558 3.342 1.00 0.00 H new ATOM 203 N LEU A 181 -1.668 -4.953 1.741 1.00 0.00 N ATOM 204 CA LEU A 181 -0.637 -5.528 0.818 1.00 0.00 C ATOM 205 C LEU A 181 0.393 -4.445 0.448 1.00 0.00 C ATOM 206 O LEU A 181 1.572 -4.731 0.349 1.00 0.00 O ATOM 207 CB LEU A 181 -1.400 -6.016 -0.427 1.00 0.00 C ATOM 208 CG LEU A 181 -0.813 -7.329 -0.974 1.00 0.00 C ATOM 209 CD1 LEU A 181 0.631 -7.123 -1.438 1.00 0.00 C ATOM 210 CD2 LEU A 181 -0.850 -8.420 0.104 1.00 0.00 C ATOM 0 H LEU A 181 -2.589 -4.814 1.326 1.00 0.00 H new ATOM 0 HA LEU A 181 -0.088 -6.349 1.280 1.00 0.00 H new ATOM 0 HB2 LEU A 181 -2.450 -6.163 -0.176 1.00 0.00 H new ATOM 0 HB3 LEU A 181 -1.362 -5.250 -1.201 1.00 0.00 H new ATOM 0 HG LEU A 181 -1.419 -7.641 -1.825 1.00 0.00 H new ATOM 0 HD11 LEU A 181 1.028 -8.063 -1.821 1.00 0.00 H new ATOM 0 HD12 LEU A 181 0.656 -6.370 -2.226 1.00 0.00 H new ATOM 0 HD13 LEU A 181 1.239 -6.788 -0.597 1.00 0.00 H new ATOM 0 HD21 LEU A 181 -0.432 -9.343 -0.298 1.00 0.00 H new ATOM 0 HD22 LEU A 181 -0.263 -8.100 0.965 1.00 0.00 H new ATOM 0 HD23 LEU A 181 -1.881 -8.593 0.411 1.00 0.00 H new ATOM 222 N LEU A 182 -0.042 -3.212 0.253 1.00 0.00 N ATOM 223 CA LEU A 182 0.912 -2.112 -0.103 1.00 0.00 C ATOM 224 C LEU A 182 1.927 -1.896 1.027 1.00 0.00 C ATOM 225 O LEU A 182 3.088 -1.682 0.764 1.00 0.00 O ATOM 226 CB LEU A 182 0.063 -0.854 -0.317 1.00 0.00 C ATOM 227 CG LEU A 182 0.917 0.255 -0.947 1.00 0.00 C ATOM 228 CD1 LEU A 182 0.237 0.778 -2.213 1.00 0.00 C ATOM 229 CD2 LEU A 182 1.079 1.407 0.050 1.00 0.00 C ATOM 0 H LEU A 182 -1.018 -2.926 0.327 1.00 0.00 H new ATOM 0 HA LEU A 182 1.481 -2.357 -1.000 1.00 0.00 H new ATOM 0 HB2 LEU A 182 -0.785 -1.083 -0.963 1.00 0.00 H new ATOM 0 HB3 LEU A 182 -0.345 -0.514 0.635 1.00 0.00 H new ATOM 0 HG LEU A 182 1.896 -0.151 -1.202 1.00 0.00 H new ATOM 0 HD11 LEU A 182 0.848 1.565 -2.656 1.00 0.00 H new ATOM 0 HD12 LEU A 182 0.122 -0.037 -2.927 1.00 0.00 H new ATOM 0 HD13 LEU A 182 -0.744 1.180 -1.960 1.00 0.00 H new ATOM 0 HD21 LEU A 182 1.686 2.194 -0.399 1.00 0.00 H new ATOM 0 HD22 LEU A 182 0.098 1.807 0.307 1.00 0.00 H new ATOM 0 HD23 LEU A 182 1.569 1.041 0.952 1.00 0.00 H new ATOM 241 N SER A 183 1.520 -1.953 2.275 1.00 0.00 N ATOM 242 CA SER A 183 2.508 -1.751 3.388 1.00 0.00 C ATOM 243 C SER A 183 3.604 -2.824 3.321 1.00 0.00 C ATOM 244 O SER A 183 4.762 -2.558 3.588 1.00 0.00 O ATOM 245 CB SER A 183 1.721 -1.852 4.696 1.00 0.00 C ATOM 246 OG SER A 183 2.514 -1.325 5.757 1.00 0.00 O ATOM 0 H SER A 183 0.559 -2.128 2.570 1.00 0.00 H new ATOM 0 HA SER A 183 3.002 -0.782 3.312 1.00 0.00 H new ATOM 0 HB2 SER A 183 0.785 -1.300 4.616 1.00 0.00 H new ATOM 0 HB3 SER A 183 1.462 -2.891 4.900 1.00 0.00 H new ATOM 0 HG SER A 183 2.016 -1.385 6.599 1.00 0.00 H new ATOM 252 N CYS A 184 3.232 -4.023 2.954 1.00 0.00 N ATOM 253 CA CYS A 184 4.221 -5.142 2.845 1.00 0.00 C ATOM 254 C CYS A 184 5.143 -4.921 1.636 1.00 0.00 C ATOM 255 O CYS A 184 6.338 -5.135 1.725 1.00 0.00 O ATOM 256 CB CYS A 184 3.383 -6.412 2.662 1.00 0.00 C ATOM 257 SG CYS A 184 4.397 -7.867 3.021 1.00 0.00 S ATOM 0 H CYS A 184 2.272 -4.279 2.722 1.00 0.00 H new ATOM 0 HA CYS A 184 4.862 -5.208 3.724 1.00 0.00 H new ATOM 0 HB2 CYS A 184 2.518 -6.387 3.324 1.00 0.00 H new ATOM 0 HB3 CYS A 184 3.002 -6.465 1.642 1.00 0.00 H new ATOM 0 HG CYS A 184 3.683 -8.942 2.867 1.00 0.00 H new ATOM 263 N ILE A 185 4.599 -4.494 0.514 1.00 0.00 N ATOM 264 CA ILE A 185 5.448 -4.259 -0.706 1.00 0.00 C ATOM 265 C ILE A 185 6.150 -2.889 -0.668 1.00 0.00 C ATOM 266 O ILE A 185 7.112 -2.678 -1.382 1.00 0.00 O ATOM 267 CB ILE A 185 4.531 -4.387 -1.939 1.00 0.00 C ATOM 268 CG1 ILE A 185 3.391 -3.361 -1.895 1.00 0.00 C ATOM 269 CG2 ILE A 185 3.934 -5.795 -2.004 1.00 0.00 C ATOM 270 CD1 ILE A 185 3.594 -2.304 -2.982 1.00 0.00 C ATOM 0 H ILE A 185 3.606 -4.299 0.391 1.00 0.00 H new ATOM 0 HA ILE A 185 6.247 -4.999 -0.747 1.00 0.00 H new ATOM 0 HB ILE A 185 5.138 -4.198 -2.825 1.00 0.00 H new ATOM 0 HG12 ILE A 185 2.434 -3.863 -2.039 1.00 0.00 H new ATOM 0 HG13 ILE A 185 3.357 -2.885 -0.915 1.00 0.00 H new ATOM 0 HG21 ILE A 185 3.288 -5.876 -2.878 1.00 0.00 H new ATOM 0 HG22 ILE A 185 4.738 -6.528 -2.078 1.00 0.00 H new ATOM 0 HG23 ILE A 185 3.351 -5.985 -1.103 1.00 0.00 H new ATOM 0 HD11 ILE A 185 2.780 -1.580 -2.943 1.00 0.00 H new ATOM 0 HD12 ILE A 185 4.542 -1.792 -2.819 1.00 0.00 H new ATOM 0 HD13 ILE A 185 3.605 -2.785 -3.960 1.00 0.00 H new ATOM 282 N THR A 186 5.691 -1.971 0.151 1.00 0.00 N ATOM 283 CA THR A 186 6.342 -0.620 0.236 1.00 0.00 C ATOM 284 C THR A 186 7.517 -0.631 1.236 1.00 0.00 C ATOM 285 O THR A 186 8.225 0.351 1.349 1.00 0.00 O ATOM 286 CB THR A 186 5.233 0.356 0.681 1.00 0.00 C ATOM 287 OG1 THR A 186 4.196 0.408 -0.297 1.00 0.00 O ATOM 288 CG2 THR A 186 5.796 1.770 0.866 1.00 0.00 C ATOM 0 H THR A 186 4.889 -2.099 0.768 1.00 0.00 H new ATOM 0 HA THR A 186 6.767 -0.322 -0.722 1.00 0.00 H new ATOM 0 HB THR A 186 4.834 -0.006 1.629 1.00 0.00 H new ATOM 0 HG1 THR A 186 3.769 -0.471 -0.368 1.00 0.00 H new ATOM 0 HG21 THR A 186 4.997 2.442 1.180 1.00 0.00 H new ATOM 0 HG22 THR A 186 6.576 1.754 1.627 1.00 0.00 H new ATOM 0 HG23 THR A 186 6.215 2.121 -0.077 1.00 0.00 H new ATOM 296 N VAL A 187 7.745 -1.714 1.957 1.00 0.00 N ATOM 297 CA VAL A 187 8.885 -1.761 2.938 1.00 0.00 C ATOM 298 C VAL A 187 10.221 -1.326 2.283 1.00 0.00 C ATOM 299 O VAL A 187 10.890 -0.468 2.826 1.00 0.00 O ATOM 300 CB VAL A 187 8.950 -3.214 3.445 1.00 0.00 C ATOM 301 CG1 VAL A 187 10.240 -3.447 4.239 1.00 0.00 C ATOM 302 CG2 VAL A 187 7.751 -3.497 4.359 1.00 0.00 C ATOM 0 H VAL A 187 7.188 -2.567 1.906 1.00 0.00 H new ATOM 0 HA VAL A 187 8.723 -1.064 3.760 1.00 0.00 H new ATOM 0 HB VAL A 187 8.930 -3.881 2.583 1.00 0.00 H new ATOM 0 HG11 VAL A 187 10.270 -4.479 4.590 1.00 0.00 H new ATOM 0 HG12 VAL A 187 11.101 -3.257 3.598 1.00 0.00 H new ATOM 0 HG13 VAL A 187 10.268 -2.772 5.094 1.00 0.00 H new ATOM 0 HG21 VAL A 187 7.800 -4.526 4.716 1.00 0.00 H new ATOM 0 HG22 VAL A 187 7.774 -2.816 5.210 1.00 0.00 H new ATOM 0 HG23 VAL A 187 6.826 -3.350 3.802 1.00 0.00 H new ATOM 312 N PRO A 188 10.577 -1.915 1.150 1.00 0.00 N ATOM 313 CA PRO A 188 11.856 -1.543 0.462 1.00 0.00 C ATOM 314 C PRO A 188 11.815 -0.153 -0.208 1.00 0.00 C ATOM 315 O PRO A 188 12.819 0.289 -0.741 1.00 0.00 O ATOM 316 CB PRO A 188 12.037 -2.644 -0.582 1.00 0.00 C ATOM 317 CG PRO A 188 10.661 -3.153 -0.854 1.00 0.00 C ATOM 318 CD PRO A 188 9.858 -2.963 0.402 1.00 0.00 C ATOM 0 HA PRO A 188 12.679 -1.469 1.173 1.00 0.00 H new ATOM 0 HB2 PRO A 188 12.500 -2.255 -1.489 1.00 0.00 H new ATOM 0 HB3 PRO A 188 12.684 -3.438 -0.209 1.00 0.00 H new ATOM 0 HG2 PRO A 188 10.208 -2.612 -1.685 1.00 0.00 H new ATOM 0 HG3 PRO A 188 10.689 -4.205 -1.136 1.00 0.00 H new ATOM 0 HD2 PRO A 188 8.836 -2.658 0.177 1.00 0.00 H new ATOM 0 HD3 PRO A 188 9.796 -3.887 0.976 1.00 0.00 H new ATOM 326 N VAL A 189 10.692 0.539 -0.190 1.00 0.00 N ATOM 327 CA VAL A 189 10.623 1.896 -0.834 1.00 0.00 C ATOM 328 C VAL A 189 11.655 2.857 -0.220 1.00 0.00 C ATOM 329 O VAL A 189 12.139 3.750 -0.891 1.00 0.00 O ATOM 330 CB VAL A 189 9.174 2.396 -0.666 1.00 0.00 C ATOM 331 CG1 VAL A 189 8.981 3.140 0.664 1.00 0.00 C ATOM 332 CG2 VAL A 189 8.831 3.337 -1.826 1.00 0.00 C ATOM 0 H VAL A 189 9.824 0.222 0.242 1.00 0.00 H new ATOM 0 HA VAL A 189 10.875 1.843 -1.893 1.00 0.00 H new ATOM 0 HB VAL A 189 8.513 1.529 -0.666 1.00 0.00 H new ATOM 0 HG11 VAL A 189 7.948 3.477 0.746 1.00 0.00 H new ATOM 0 HG12 VAL A 189 9.211 2.470 1.492 1.00 0.00 H new ATOM 0 HG13 VAL A 189 9.647 4.002 0.699 1.00 0.00 H new ATOM 0 HG21 VAL A 189 7.807 3.695 -1.714 1.00 0.00 H new ATOM 0 HG22 VAL A 189 9.515 4.186 -1.820 1.00 0.00 H new ATOM 0 HG23 VAL A 189 8.927 2.801 -2.770 1.00 0.00 H new ATOM 342 N SER A 190 12.000 2.669 1.034 1.00 0.00 N ATOM 343 CA SER A 190 13.014 3.558 1.695 1.00 0.00 C ATOM 344 C SER A 190 14.327 3.470 0.910 1.00 0.00 C ATOM 345 O SER A 190 14.960 4.470 0.621 1.00 0.00 O ATOM 346 CB SER A 190 13.203 3.019 3.120 1.00 0.00 C ATOM 347 OG SER A 190 11.934 2.786 3.725 1.00 0.00 O ATOM 0 H SER A 190 11.621 1.934 1.631 1.00 0.00 H new ATOM 0 HA SER A 190 12.696 4.600 1.720 1.00 0.00 H new ATOM 0 HB2 SER A 190 13.778 2.094 3.094 1.00 0.00 H new ATOM 0 HB3 SER A 190 13.773 3.732 3.715 1.00 0.00 H new ATOM 0 HG SER A 190 12.063 2.441 4.633 1.00 0.00 H new ATOM 353 N ALA A 191 14.710 2.267 0.555 1.00 0.00 N ATOM 354 CA ALA A 191 15.965 2.048 -0.232 1.00 0.00 C ATOM 355 C ALA A 191 15.804 2.678 -1.618 1.00 0.00 C ATOM 356 O ALA A 191 16.727 3.266 -2.144 1.00 0.00 O ATOM 357 CB ALA A 191 16.139 0.529 -0.342 1.00 0.00 C ATOM 0 H ALA A 191 14.198 1.414 0.781 1.00 0.00 H new ATOM 0 HA ALA A 191 16.835 2.502 0.242 1.00 0.00 H new ATOM 0 HB1 ALA A 191 17.043 0.306 -0.909 1.00 0.00 H new ATOM 0 HB2 ALA A 191 16.222 0.099 0.656 1.00 0.00 H new ATOM 0 HB3 ALA A 191 15.276 0.100 -0.852 1.00 0.00 H new ATOM 363 N ALA A 192 14.629 2.562 -2.192 1.00 0.00 N ATOM 364 CA ALA A 192 14.356 3.152 -3.544 1.00 0.00 C ATOM 365 C ALA A 192 14.633 4.665 -3.526 1.00 0.00 C ATOM 366 O ALA A 192 15.098 5.218 -4.505 1.00 0.00 O ATOM 367 CB ALA A 192 12.876 2.876 -3.831 1.00 0.00 C ATOM 0 H ALA A 192 13.835 2.076 -1.775 1.00 0.00 H new ATOM 0 HA ALA A 192 14.995 2.718 -4.313 1.00 0.00 H new ATOM 0 HB1 ALA A 192 12.613 3.283 -4.807 1.00 0.00 H new ATOM 0 HB2 ALA A 192 12.699 1.800 -3.827 1.00 0.00 H new ATOM 0 HB3 ALA A 192 12.262 3.348 -3.063 1.00 0.00 H new ATOM 373 N GLN A 193 14.359 5.327 -2.421 1.00 0.00 N ATOM 374 CA GLN A 193 14.615 6.801 -2.328 1.00 0.00 C ATOM 375 C GLN A 193 16.112 7.065 -2.081 1.00 0.00 C ATOM 376 O GLN A 193 16.646 8.058 -2.539 1.00 0.00 O ATOM 377 CB GLN A 193 13.767 7.303 -1.152 1.00 0.00 C ATOM 378 CG GLN A 193 12.481 7.949 -1.680 1.00 0.00 C ATOM 379 CD GLN A 193 11.259 7.267 -1.055 1.00 0.00 C ATOM 380 OE1 GLN A 193 10.772 6.185 -1.598 1.00 0.00 O flip ATOM 381 NE2 GLN A 193 10.740 7.725 -0.058 1.00 0.00 N flip ATOM 0 H GLN A 193 13.968 4.906 -1.578 1.00 0.00 H new ATOM 0 HA GLN A 193 14.350 7.318 -3.250 1.00 0.00 H new ATOM 0 HB2 GLN A 193 13.523 6.474 -0.488 1.00 0.00 H new ATOM 0 HB3 GLN A 193 14.334 8.026 -0.565 1.00 0.00 H new ATOM 0 HG2 GLN A 193 12.475 9.013 -1.444 1.00 0.00 H new ATOM 0 HG3 GLN A 193 12.440 7.863 -2.766 1.00 0.00 H new ATOM 0 HE21 GLN A 193 11.117 8.571 0.371 1.00 0.00 H new ATOM 0 HE22 GLN A 193 9.927 7.264 0.351 1.00 0.00 H new ATOM 390 N VAL A 194 16.790 6.185 -1.370 1.00 0.00 N ATOM 391 CA VAL A 194 18.258 6.382 -1.104 1.00 0.00 C ATOM 392 C VAL A 194 19.028 6.335 -2.429 1.00 0.00 C ATOM 393 O VAL A 194 19.947 7.099 -2.653 1.00 0.00 O ATOM 394 CB VAL A 194 18.706 5.225 -0.196 1.00 0.00 C ATOM 395 CG1 VAL A 194 20.179 5.404 0.189 1.00 0.00 C ATOM 396 CG2 VAL A 194 17.862 5.194 1.080 1.00 0.00 C ATOM 0 H VAL A 194 16.389 5.340 -0.963 1.00 0.00 H new ATOM 0 HA VAL A 194 18.450 7.345 -0.630 1.00 0.00 H new ATOM 0 HB VAL A 194 18.576 4.290 -0.741 1.00 0.00 H new ATOM 0 HG11 VAL A 194 20.490 4.581 0.832 1.00 0.00 H new ATOM 0 HG12 VAL A 194 20.792 5.412 -0.712 1.00 0.00 H new ATOM 0 HG13 VAL A 194 20.304 6.347 0.721 1.00 0.00 H new ATOM 0 HG21 VAL A 194 18.190 4.370 1.713 1.00 0.00 H new ATOM 0 HG22 VAL A 194 17.981 6.135 1.618 1.00 0.00 H new ATOM 0 HG23 VAL A 194 16.813 5.055 0.819 1.00 0.00 H new ATOM 406 N LYS A 195 18.640 5.434 -3.291 1.00 0.00 N ATOM 407 CA LYS A 195 19.314 5.292 -4.622 1.00 0.00 C ATOM 408 C LYS A 195 18.826 6.379 -5.594 1.00 0.00 C ATOM 409 O LYS A 195 17.631 6.631 -5.639 1.00 0.00 O ATOM 410 CB LYS A 195 18.939 3.895 -5.132 1.00 0.00 C ATOM 411 CG LYS A 195 20.162 3.235 -5.779 1.00 0.00 C ATOM 412 CD LYS A 195 21.128 2.750 -4.691 1.00 0.00 C ATOM 413 CE LYS A 195 20.758 1.324 -4.264 1.00 0.00 C ATOM 414 NZ LYS A 195 21.603 0.415 -5.099 1.00 0.00 N ATOM 415 OXT LYS A 195 19.661 6.939 -6.281 1.00 0.00 O ATOM 0 H LYS A 195 17.874 4.780 -3.130 1.00 0.00 H new ATOM 0 HA LYS A 195 20.395 5.409 -4.540 1.00 0.00 H new ATOM 0 HB2 LYS A 195 18.577 3.281 -4.307 1.00 0.00 H new ATOM 0 HB3 LYS A 195 18.127 3.967 -5.856 1.00 0.00 H new ATOM 0 HG2 LYS A 195 19.848 2.396 -6.400 1.00 0.00 H new ATOM 0 HG3 LYS A 195 20.666 3.945 -6.435 1.00 0.00 H new ATOM 0 HD2 LYS A 195 22.152 2.773 -5.064 1.00 0.00 H new ATOM 0 HD3 LYS A 195 21.087 3.419 -3.831 1.00 0.00 H new ATOM 0 HE2 LYS A 195 20.951 1.171 -3.202 1.00 0.00 H new ATOM 0 HE3 LYS A 195 19.698 1.130 -4.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 21.396 -0.574 -4.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 21.393 0.573 -6.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 22.608 0.613 -4.919 1.00 0.00 H new TER 429 LYS A 195