USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 249 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 Set 1.1: A 16 LYS NZ :NH3+ 166:sc= 0.152 (180deg=-0.0189) USER MOD Set 1.2: A 17 THR OG1 : rot -162:sc= 0.654 USER MOD Single : A 1 GLY N :NH3+ -127:sc= 0.112 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot -103:sc= 1.22 USER MOD Single : A 12 SER OG : rot 180:sc=-0.00286 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -12:sc= 1.03 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 152:sc= 1.09 USER MOD Single : A 32 GLN : amide:sc= 1.2 K(o=1.2,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.344 15.152 -4.221 1.00 0.50 N ATOM 2 CA GLY A 1 1.680 15.783 -2.906 1.00 0.39 C ATOM 3 C GLY A 1 0.700 16.926 -2.616 1.00 0.36 C ATOM 4 O GLY A 1 -0.308 17.061 -3.278 1.00 0.38 O ATOM 0 H1 GLY A 1 1.236 14.125 -4.096 1.00 0.50 H new ATOM 0 H2 GLY A 1 0.454 15.553 -4.581 1.00 0.50 H new ATOM 0 H3 GLY A 1 2.108 15.339 -4.901 1.00 0.50 H new ATOM 0 HA2 GLY A 1 1.631 15.039 -2.111 1.00 0.39 H new ATOM 0 HA3 GLY A 1 2.702 16.163 -2.924 1.00 0.39 H new ATOM 10 N PHE A 2 0.994 17.752 -1.639 1.00 0.34 N ATOM 11 CA PHE A 2 0.097 18.887 -1.308 1.00 0.34 C ATOM 12 C PHE A 2 0.896 19.902 -0.509 1.00 0.35 C ATOM 13 O PHE A 2 1.019 21.048 -0.894 1.00 0.40 O ATOM 14 CB PHE A 2 -1.031 18.302 -0.444 1.00 0.29 C ATOM 15 CG PHE A 2 -2.115 19.339 -0.214 1.00 0.32 C ATOM 16 CD1 PHE A 2 -2.017 20.625 -0.771 1.00 0.40 C ATOM 17 CD2 PHE A 2 -3.225 19.005 0.568 1.00 0.34 C ATOM 18 CE1 PHE A 2 -3.029 21.565 -0.545 1.00 0.45 C ATOM 19 CE2 PHE A 2 -4.235 19.946 0.795 1.00 0.40 C ATOM 20 CZ PHE A 2 -4.139 21.225 0.237 1.00 0.44 C ATOM 0 H PHE A 2 1.828 17.681 -1.055 1.00 0.34 H new ATOM 0 HA PHE A 2 -0.309 19.376 -2.194 1.00 0.34 H new ATOM 0 HB2 PHE A 2 -1.456 17.426 -0.934 1.00 0.29 H new ATOM 0 HB3 PHE A 2 -0.629 17.969 0.513 1.00 0.29 H new ATOM 0 HD1 PHE A 2 -1.160 20.888 -1.374 1.00 0.40 H new ATOM 0 HD2 PHE A 2 -3.303 18.017 0.998 1.00 0.34 H new ATOM 0 HE1 PHE A 2 -2.953 22.553 -0.974 1.00 0.45 H new ATOM 0 HE2 PHE A 2 -5.090 19.685 1.402 1.00 0.40 H new ATOM 0 HZ PHE A 2 -4.921 21.950 0.409 1.00 0.44 H new ATOM 30 N PHE A 3 1.429 19.495 0.619 1.00 0.31 N ATOM 31 CA PHE A 3 2.192 20.449 1.435 1.00 0.34 C ATOM 32 C PHE A 3 3.358 19.782 2.175 1.00 0.33 C ATOM 33 O PHE A 3 4.413 20.369 2.313 1.00 0.38 O ATOM 34 CB PHE A 3 1.160 20.977 2.412 1.00 0.34 C ATOM 35 CG PHE A 3 0.489 19.854 3.142 1.00 0.29 C ATOM 36 CD1 PHE A 3 -0.579 19.200 2.543 1.00 0.28 C ATOM 37 CD2 PHE A 3 0.938 19.465 4.399 1.00 0.27 C ATOM 38 CE1 PHE A 3 -1.208 18.150 3.193 1.00 0.25 C ATOM 39 CE2 PHE A 3 0.313 18.410 5.057 1.00 0.24 C ATOM 40 CZ PHE A 3 -0.766 17.749 4.447 1.00 0.23 C ATOM 0 H PHE A 3 1.361 18.549 0.994 1.00 0.31 H new ATOM 0 HA PHE A 3 2.657 21.228 0.830 1.00 0.34 H new ATOM 0 HB2 PHE A 3 1.639 21.645 3.127 1.00 0.34 H new ATOM 0 HB3 PHE A 3 0.414 21.565 1.877 1.00 0.34 H new ATOM 0 HD1 PHE A 3 -0.921 19.511 1.567 1.00 0.28 H new ATOM 0 HD2 PHE A 3 1.767 19.979 4.862 1.00 0.27 H new ATOM 0 HE1 PHE A 3 -2.040 17.645 2.725 1.00 0.25 H new ATOM 0 HE2 PHE A 3 0.656 18.101 6.033 1.00 0.24 H new ATOM 0 HZ PHE A 3 -1.252 16.928 4.954 1.00 0.23 H new ATOM 50 N ALA A 4 3.174 18.583 2.683 1.00 0.27 N ATOM 51 CA ALA A 4 4.281 17.934 3.446 1.00 0.28 C ATOM 52 C ALA A 4 3.960 16.483 3.820 1.00 0.23 C ATOM 53 O ALA A 4 4.715 15.575 3.535 1.00 0.28 O ATOM 54 CB ALA A 4 4.365 18.779 4.712 1.00 0.30 C ATOM 0 H ALA A 4 2.317 18.036 2.602 1.00 0.27 H new ATOM 0 HA ALA A 4 5.203 17.891 2.866 1.00 0.28 H new ATOM 0 HB1 ALA A 4 5.154 18.391 5.357 1.00 0.30 H new ATOM 0 HB2 ALA A 4 4.589 19.812 4.446 1.00 0.30 H new ATOM 0 HB3 ALA A 4 3.412 18.739 5.240 1.00 0.30 H new ATOM 60 N LEU A 5 2.851 16.266 4.470 1.00 0.19 N ATOM 61 CA LEU A 5 2.478 14.895 4.890 1.00 0.16 C ATOM 62 C LEU A 5 1.281 14.402 4.088 1.00 0.14 C ATOM 63 O LEU A 5 0.841 13.295 4.282 1.00 0.16 O ATOM 64 CB LEU A 5 2.119 15.015 6.372 1.00 0.17 C ATOM 65 CG LEU A 5 0.750 15.678 6.505 1.00 0.17 C ATOM 66 CD1 LEU A 5 -0.332 14.602 6.621 1.00 0.20 C ATOM 67 CD2 LEU A 5 0.731 16.550 7.756 1.00 0.21 C ATOM 0 H LEU A 5 2.182 16.991 4.729 1.00 0.19 H new ATOM 0 HA LEU A 5 3.285 14.181 4.723 1.00 0.16 H new ATOM 0 HB2 LEU A 5 2.105 14.029 6.836 1.00 0.17 H new ATOM 0 HB3 LEU A 5 2.873 15.603 6.895 1.00 0.17 H new ATOM 0 HG LEU A 5 0.558 16.293 5.626 1.00 0.17 H new ATOM 0 HD11 LEU A 5 -1.309 15.077 6.716 1.00 0.20 H new ATOM 0 HD12 LEU A 5 -0.318 13.975 5.730 1.00 0.20 H new ATOM 0 HD13 LEU A 5 -0.141 13.987 7.500 1.00 0.20 H new ATOM 0 HD21 LEU A 5 -0.245 17.025 7.854 1.00 0.21 H new ATOM 0 HD22 LEU A 5 0.923 15.932 8.633 1.00 0.21 H new ATOM 0 HD23 LEU A 5 1.501 17.317 7.677 1.00 0.21 H new ATOM 79 N ILE A 6 0.742 15.205 3.191 1.00 0.16 N ATOM 80 CA ILE A 6 -0.430 14.729 2.383 1.00 0.16 C ATOM 81 C ILE A 6 -0.297 13.232 1.984 1.00 0.16 C ATOM 82 O ILE A 6 -1.279 12.515 2.056 1.00 0.17 O ATOM 83 CB ILE A 6 -0.498 15.647 1.151 1.00 0.19 C ATOM 84 CG1 ILE A 6 -1.392 15.008 0.070 1.00 0.22 C ATOM 85 CG2 ILE A 6 0.904 15.928 0.596 1.00 0.22 C ATOM 86 CD1 ILE A 6 -0.609 13.987 -0.768 1.00 0.26 C ATOM 0 H ILE A 6 1.058 16.153 2.988 1.00 0.16 H new ATOM 0 HA ILE A 6 -1.350 14.784 2.964 1.00 0.16 H new ATOM 0 HB ILE A 6 -0.933 16.600 1.452 1.00 0.19 H new ATOM 0 HG12 ILE A 6 -2.244 14.518 0.542 1.00 0.22 H new ATOM 0 HG13 ILE A 6 -1.792 15.786 -0.581 1.00 0.22 H new ATOM 0 HG21 ILE A 6 0.827 16.579 -0.275 1.00 0.22 H new ATOM 0 HG22 ILE A 6 1.507 16.416 1.362 1.00 0.22 H new ATOM 0 HG23 ILE A 6 1.375 14.989 0.306 1.00 0.22 H new ATOM 0 HD11 ILE A 6 -1.267 13.554 -1.522 1.00 0.26 H new ATOM 0 HD12 ILE A 6 0.227 14.484 -1.259 1.00 0.26 H new ATOM 0 HD13 ILE A 6 -0.231 13.197 -0.119 1.00 0.26 H new ATOM 98 N PRO A 7 0.896 12.772 1.598 1.00 0.19 N ATOM 99 CA PRO A 7 1.046 11.334 1.235 1.00 0.22 C ATOM 100 C PRO A 7 0.890 10.439 2.478 1.00 0.21 C ATOM 101 O PRO A 7 0.693 9.244 2.363 1.00 0.25 O ATOM 102 CB PRO A 7 2.459 11.242 0.662 1.00 0.27 C ATOM 103 CG PRO A 7 3.190 12.389 1.273 1.00 0.26 C ATOM 104 CD PRO A 7 2.183 13.490 1.458 1.00 0.21 C ATOM 0 HA PRO A 7 0.289 10.996 0.528 1.00 0.22 H new ATOM 0 HB2 PRO A 7 2.929 10.292 0.917 1.00 0.27 H new ATOM 0 HB3 PRO A 7 2.451 11.312 -0.426 1.00 0.27 H new ATOM 0 HG2 PRO A 7 3.631 12.103 2.228 1.00 0.26 H new ATOM 0 HG3 PRO A 7 4.007 12.715 0.629 1.00 0.26 H new ATOM 0 HD2 PRO A 7 2.404 14.090 2.341 1.00 0.21 H new ATOM 0 HD3 PRO A 7 2.172 14.169 0.605 1.00 0.21 H new ATOM 112 N LYS A 8 0.959 11.001 3.667 1.00 0.18 N ATOM 113 CA LYS A 8 0.789 10.167 4.896 1.00 0.19 C ATOM 114 C LYS A 8 -0.633 10.320 5.427 1.00 0.17 C ATOM 115 O LYS A 8 -1.167 9.432 6.063 1.00 0.21 O ATOM 116 CB LYS A 8 1.783 10.706 5.924 1.00 0.20 C ATOM 117 CG LYS A 8 3.184 10.904 5.308 1.00 0.24 C ATOM 118 CD LYS A 8 3.525 9.773 4.322 1.00 0.28 C ATOM 119 CE LYS A 8 3.119 8.415 4.912 1.00 0.30 C ATOM 120 NZ LYS A 8 4.381 7.617 4.965 1.00 0.36 N ATOM 0 H LYS A 8 1.125 11.994 3.834 1.00 0.18 H new ATOM 0 HA LYS A 8 0.964 9.111 4.689 1.00 0.19 H new ATOM 0 HB2 LYS A 8 1.421 11.655 6.319 1.00 0.20 H new ATOM 0 HB3 LYS A 8 1.849 10.015 6.765 1.00 0.20 H new ATOM 0 HG2 LYS A 8 3.225 11.864 4.793 1.00 0.24 H new ATOM 0 HG3 LYS A 8 3.931 10.936 6.101 1.00 0.24 H new ATOM 0 HD2 LYS A 8 3.007 9.936 3.377 1.00 0.28 H new ATOM 0 HD3 LYS A 8 4.593 9.779 4.106 1.00 0.28 H new ATOM 0 HE2 LYS A 8 2.685 8.531 5.905 1.00 0.30 H new ATOM 0 HE3 LYS A 8 2.369 7.925 4.292 1.00 0.30 H new ATOM 0 HZ1 LYS A 8 4.180 6.675 5.358 1.00 0.36 H new ATOM 0 HZ2 LYS A 8 4.768 7.516 4.005 1.00 0.36 H new ATOM 0 HZ3 LYS A 8 5.074 8.104 5.569 1.00 0.36 H new ATOM 134 N ILE A 9 -1.262 11.429 5.146 1.00 0.16 N ATOM 135 CA ILE A 9 -2.663 11.621 5.607 1.00 0.16 C ATOM 136 C ILE A 9 -3.540 10.628 4.864 1.00 0.16 C ATOM 137 O ILE A 9 -4.511 10.120 5.392 1.00 0.18 O ATOM 138 CB ILE A 9 -3.024 13.079 5.278 1.00 0.18 C ATOM 139 CG1 ILE A 9 -3.874 13.658 6.414 1.00 0.23 C ATOM 140 CG2 ILE A 9 -3.812 13.170 3.964 1.00 0.19 C ATOM 141 CD1 ILE A 9 -4.961 12.652 6.807 1.00 0.29 C ATOM 0 H ILE A 9 -0.866 12.207 4.619 1.00 0.16 H new ATOM 0 HA ILE A 9 -2.800 11.447 6.674 1.00 0.16 H new ATOM 0 HB ILE A 9 -2.100 13.646 5.168 1.00 0.18 H new ATOM 0 HG12 ILE A 9 -3.244 13.883 7.275 1.00 0.23 H new ATOM 0 HG13 ILE A 9 -4.330 14.597 6.099 1.00 0.23 H new ATOM 0 HG21 ILE A 9 -4.054 14.212 3.756 1.00 0.19 H new ATOM 0 HG22 ILE A 9 -3.209 12.768 3.150 1.00 0.19 H new ATOM 0 HG23 ILE A 9 -4.733 12.594 4.052 1.00 0.19 H new ATOM 0 HD11 ILE A 9 -5.564 13.066 7.615 1.00 0.29 H new ATOM 0 HD12 ILE A 9 -5.598 12.449 5.946 1.00 0.29 H new ATOM 0 HD13 ILE A 9 -4.495 11.725 7.140 1.00 0.29 H new ATOM 153 N ILE A 10 -3.169 10.292 3.656 1.00 0.15 N ATOM 154 CA ILE A 10 -3.957 9.281 2.928 1.00 0.15 C ATOM 155 C ILE A 10 -3.406 7.887 3.267 1.00 0.15 C ATOM 156 O ILE A 10 -3.664 6.924 2.582 1.00 0.16 O ATOM 157 CB ILE A 10 -3.831 9.607 1.434 1.00 0.17 C ATOM 158 CG1 ILE A 10 -2.361 9.485 0.985 1.00 0.19 C ATOM 159 CG2 ILE A 10 -4.334 11.034 1.182 1.00 0.21 C ATOM 160 CD1 ILE A 10 -2.141 10.268 -0.315 1.00 0.22 C ATOM 0 H ILE A 10 -2.365 10.673 3.156 1.00 0.15 H new ATOM 0 HA ILE A 10 -5.010 9.290 3.208 1.00 0.15 H new ATOM 0 HB ILE A 10 -4.432 8.901 0.861 1.00 0.17 H new ATOM 0 HG12 ILE A 10 -1.702 9.866 1.765 1.00 0.19 H new ATOM 0 HG13 ILE A 10 -2.104 8.436 0.835 1.00 0.19 H new ATOM 0 HG21 ILE A 10 -4.246 11.269 0.121 1.00 0.21 H new ATOM 0 HG22 ILE A 10 -5.378 11.111 1.485 1.00 0.21 H new ATOM 0 HG23 ILE A 10 -3.736 11.738 1.760 1.00 0.21 H new ATOM 0 HD11 ILE A 10 -1.100 10.176 -0.624 1.00 0.22 H new ATOM 0 HD12 ILE A 10 -2.788 9.867 -1.095 1.00 0.22 H new ATOM 0 HD13 ILE A 10 -2.379 11.319 -0.151 1.00 0.22 H new ATOM 172 N SER A 11 -2.675 7.764 4.356 1.00 0.16 N ATOM 173 CA SER A 11 -2.146 6.418 4.754 1.00 0.18 C ATOM 174 C SER A 11 -3.321 5.429 4.842 1.00 0.19 C ATOM 175 O SER A 11 -3.195 4.257 4.546 1.00 0.25 O ATOM 176 CB SER A 11 -1.482 6.626 6.121 1.00 0.20 C ATOM 177 OG SER A 11 -2.326 7.425 6.945 1.00 0.22 O ATOM 0 H SER A 11 -2.425 8.531 4.980 1.00 0.16 H new ATOM 0 HA SER A 11 -1.431 6.010 4.040 1.00 0.18 H new ATOM 0 HB2 SER A 11 -1.297 5.663 6.597 1.00 0.20 H new ATOM 0 HB3 SER A 11 -0.514 7.111 5.996 1.00 0.20 H new ATOM 0 HG SER A 11 -1.975 8.339 6.984 1.00 0.22 H new ATOM 183 N SER A 12 -4.475 5.917 5.216 1.00 0.17 N ATOM 184 CA SER A 12 -5.684 5.039 5.292 1.00 0.19 C ATOM 185 C SER A 12 -6.369 4.947 3.905 1.00 0.18 C ATOM 186 O SER A 12 -6.554 3.862 3.393 1.00 0.20 O ATOM 187 CB SER A 12 -6.598 5.701 6.331 1.00 0.22 C ATOM 188 OG SER A 12 -7.960 5.489 5.976 1.00 0.31 O ATOM 0 H SER A 12 -4.634 6.891 5.474 1.00 0.17 H new ATOM 0 HA SER A 12 -5.439 4.016 5.578 1.00 0.19 H new ATOM 0 HB2 SER A 12 -6.401 5.286 7.320 1.00 0.22 H new ATOM 0 HB3 SER A 12 -6.388 6.769 6.386 1.00 0.22 H new ATOM 0 HG SER A 12 -8.541 5.912 6.642 1.00 0.31 H new ATOM 194 N PRO A 13 -6.719 6.089 3.330 1.00 0.17 N ATOM 195 CA PRO A 13 -7.382 6.107 1.992 1.00 0.17 C ATOM 196 C PRO A 13 -6.382 5.979 0.820 1.00 0.17 C ATOM 197 O PRO A 13 -6.704 6.317 -0.302 1.00 0.29 O ATOM 198 CB PRO A 13 -8.067 7.470 1.961 1.00 0.20 C ATOM 199 CG PRO A 13 -7.285 8.339 2.898 1.00 0.22 C ATOM 200 CD PRO A 13 -6.552 7.444 3.867 1.00 0.18 C ATOM 0 HA PRO A 13 -8.060 5.263 1.868 1.00 0.17 H new ATOM 0 HB2 PRO A 13 -8.069 7.884 0.953 1.00 0.20 H new ATOM 0 HB3 PRO A 13 -9.108 7.392 2.276 1.00 0.20 H new ATOM 0 HG2 PRO A 13 -6.580 8.958 2.344 1.00 0.22 H new ATOM 0 HG3 PRO A 13 -7.950 9.016 3.434 1.00 0.22 H new ATOM 0 HD2 PRO A 13 -5.498 7.715 3.935 1.00 0.18 H new ATOM 0 HD3 PRO A 13 -6.968 7.525 4.871 1.00 0.18 H new ATOM 208 N LEU A 14 -5.189 5.493 1.053 1.00 0.16 N ATOM 209 CA LEU A 14 -4.191 5.366 -0.065 1.00 0.15 C ATOM 210 C LEU A 14 -3.219 4.210 0.201 1.00 0.15 C ATOM 211 O LEU A 14 -3.115 3.276 -0.573 1.00 0.18 O ATOM 212 CB LEU A 14 -3.436 6.701 -0.038 1.00 0.17 C ATOM 213 CG LEU A 14 -3.310 7.311 -1.435 1.00 0.27 C ATOM 214 CD1 LEU A 14 -2.434 6.419 -2.316 1.00 0.44 C ATOM 215 CD2 LEU A 14 -4.693 7.454 -2.070 1.00 0.40 C ATOM 0 H LEU A 14 -4.859 5.178 1.965 1.00 0.16 H new ATOM 0 HA LEU A 14 -4.666 5.160 -1.024 1.00 0.15 H new ATOM 0 HB2 LEU A 14 -3.956 7.399 0.618 1.00 0.17 H new ATOM 0 HB3 LEU A 14 -2.442 6.548 0.383 1.00 0.17 H new ATOM 0 HG LEU A 14 -2.851 8.296 -1.348 1.00 0.27 H new ATOM 0 HD11 LEU A 14 -2.349 6.860 -3.309 1.00 0.44 H new ATOM 0 HD12 LEU A 14 -1.442 6.330 -1.872 1.00 0.44 H new ATOM 0 HD13 LEU A 14 -2.886 5.430 -2.395 1.00 0.44 H new ATOM 0 HD21 LEU A 14 -4.594 7.889 -3.064 1.00 0.40 H new ATOM 0 HD22 LEU A 14 -5.161 6.473 -2.148 1.00 0.40 H new ATOM 0 HD23 LEU A 14 -5.313 8.102 -1.451 1.00 0.40 H new ATOM 227 N PHE A 15 -2.506 4.270 1.293 1.00 0.16 N ATOM 228 CA PHE A 15 -1.528 3.182 1.620 1.00 0.17 C ATOM 229 C PHE A 15 -2.233 1.831 1.720 1.00 0.16 C ATOM 230 O PHE A 15 -1.774 0.854 1.175 1.00 0.17 O ATOM 231 CB PHE A 15 -0.957 3.558 2.970 1.00 0.19 C ATOM 232 CG PHE A 15 0.468 4.036 2.813 1.00 0.30 C ATOM 233 CD1 PHE A 15 0.727 5.310 2.292 1.00 0.39 C ATOM 234 CD2 PHE A 15 1.530 3.205 3.189 1.00 0.43 C ATOM 235 CE1 PHE A 15 2.048 5.752 2.146 1.00 0.52 C ATOM 236 CE2 PHE A 15 2.850 3.647 3.042 1.00 0.56 C ATOM 237 CZ PHE A 15 3.110 4.921 2.522 1.00 0.58 C ATOM 0 H PHE A 15 -2.556 5.025 1.977 1.00 0.16 H new ATOM 0 HA PHE A 15 -0.762 3.089 0.851 1.00 0.17 H new ATOM 0 HB2 PHE A 15 -1.564 4.341 3.426 1.00 0.19 H new ATOM 0 HB3 PHE A 15 -0.989 2.699 3.640 1.00 0.19 H new ATOM 0 HD1 PHE A 15 -0.092 5.952 2.003 1.00 0.39 H new ATOM 0 HD2 PHE A 15 1.331 2.223 3.592 1.00 0.43 H new ATOM 0 HE1 PHE A 15 2.247 6.734 1.743 1.00 0.52 H new ATOM 0 HE2 PHE A 15 3.669 3.005 3.330 1.00 0.56 H new ATOM 0 HZ PHE A 15 4.129 5.262 2.411 1.00 0.58 H new ATOM 247 N LYS A 16 -3.351 1.772 2.403 1.00 0.16 N ATOM 248 CA LYS A 16 -4.097 0.474 2.524 1.00 0.16 C ATOM 249 C LYS A 16 -4.301 -0.157 1.137 1.00 0.15 C ATOM 250 O LYS A 16 -4.490 -1.349 1.007 1.00 0.16 O ATOM 251 CB LYS A 16 -5.436 0.844 3.175 1.00 0.18 C ATOM 252 CG LYS A 16 -6.553 0.969 2.122 1.00 0.19 C ATOM 253 CD LYS A 16 -6.235 2.114 1.155 1.00 0.18 C ATOM 254 CE LYS A 16 -7.519 2.846 0.761 1.00 0.21 C ATOM 255 NZ LYS A 16 -7.320 3.232 -0.675 1.00 0.20 N ATOM 0 H LYS A 16 -3.781 2.564 2.882 1.00 0.16 H new ATOM 0 HA LYS A 16 -3.557 -0.264 3.117 1.00 0.16 H new ATOM 0 HB2 LYS A 16 -5.708 0.086 3.909 1.00 0.18 H new ATOM 0 HB3 LYS A 16 -5.333 1.786 3.713 1.00 0.18 H new ATOM 0 HG2 LYS A 16 -6.651 0.034 1.571 1.00 0.19 H new ATOM 0 HG3 LYS A 16 -7.509 1.152 2.613 1.00 0.19 H new ATOM 0 HD2 LYS A 16 -5.539 2.811 1.622 1.00 0.18 H new ATOM 0 HD3 LYS A 16 -5.744 1.722 0.265 1.00 0.18 H new ATOM 0 HE2 LYS A 16 -8.392 2.204 0.880 1.00 0.21 H new ATOM 0 HE3 LYS A 16 -7.681 3.724 1.387 1.00 0.21 H new ATOM 0 HZ1 LYS A 16 -8.230 3.521 -1.086 1.00 0.20 H new ATOM 0 HZ2 LYS A 16 -6.647 4.023 -0.732 1.00 0.20 H new ATOM 0 HZ3 LYS A 16 -6.944 2.419 -1.204 1.00 0.20 H new ATOM 269 N THR A 17 -4.235 0.638 0.103 1.00 0.15 N ATOM 270 CA THR A 17 -4.392 0.111 -1.270 1.00 0.15 C ATOM 271 C THR A 17 -3.041 -0.428 -1.680 1.00 0.15 C ATOM 272 O THR A 17 -2.922 -1.539 -2.156 1.00 0.17 O ATOM 273 CB THR A 17 -4.809 1.309 -2.117 1.00 0.17 C ATOM 274 OG1 THR A 17 -6.219 1.495 -2.004 1.00 0.19 O ATOM 275 CG2 THR A 17 -4.419 1.052 -3.567 1.00 0.21 C ATOM 0 H THR A 17 -4.076 1.644 0.159 1.00 0.15 H new ATOM 0 HA THR A 17 -5.129 -0.685 -1.373 1.00 0.15 H new ATOM 0 HB THR A 17 -4.306 2.211 -1.769 1.00 0.17 H new ATOM 0 HG1 THR A 17 -6.535 2.057 -2.742 1.00 0.19 H new ATOM 0 HG21 THR A 17 -4.714 1.904 -4.180 1.00 0.21 H new ATOM 0 HG22 THR A 17 -3.340 0.913 -3.634 1.00 0.21 H new ATOM 0 HG23 THR A 17 -4.924 0.155 -3.926 1.00 0.21 H new ATOM 283 N LEU A 18 -2.004 0.321 -1.397 1.00 0.16 N ATOM 284 CA LEU A 18 -0.647 -0.193 -1.666 1.00 0.17 C ATOM 285 C LEU A 18 -0.476 -1.407 -0.756 1.00 0.17 C ATOM 286 O LEU A 18 0.189 -2.371 -1.087 1.00 0.18 O ATOM 287 CB LEU A 18 0.317 0.930 -1.268 1.00 0.20 C ATOM 288 CG LEU A 18 1.746 0.559 -1.690 1.00 0.25 C ATOM 289 CD1 LEU A 18 2.323 -0.454 -0.700 1.00 0.31 C ATOM 290 CD2 LEU A 18 1.734 -0.063 -3.092 1.00 0.30 C ATOM 0 H LEU A 18 -2.048 1.257 -0.995 1.00 0.16 H new ATOM 0 HA LEU A 18 -0.469 -0.479 -2.703 1.00 0.17 H new ATOM 0 HB2 LEU A 18 0.018 1.864 -1.743 1.00 0.20 H new ATOM 0 HB3 LEU A 18 0.276 1.093 -0.191 1.00 0.20 H new ATOM 0 HG LEU A 18 2.358 1.461 -1.699 1.00 0.25 H new ATOM 0 HD11 LEU A 18 3.337 -0.718 -0.999 1.00 0.31 H new ATOM 0 HD12 LEU A 18 2.341 -0.017 0.299 1.00 0.31 H new ATOM 0 HD13 LEU A 18 1.702 -1.350 -0.693 1.00 0.31 H new ATOM 0 HD21 LEU A 18 2.752 -0.323 -3.383 1.00 0.30 H new ATOM 0 HD22 LEU A 18 1.117 -0.962 -3.086 1.00 0.30 H new ATOM 0 HD23 LEU A 18 1.325 0.653 -3.804 1.00 0.30 H new ATOM 302 N LEU A 19 -1.139 -1.374 0.381 1.00 0.16 N ATOM 303 CA LEU A 19 -1.075 -2.532 1.309 1.00 0.17 C ATOM 304 C LEU A 19 -1.888 -3.665 0.698 1.00 0.16 C ATOM 305 O LEU A 19 -1.424 -4.784 0.601 1.00 0.16 O ATOM 306 CB LEU A 19 -1.697 -2.067 2.619 1.00 0.18 C ATOM 307 CG LEU A 19 -0.729 -1.143 3.365 1.00 0.22 C ATOM 308 CD1 LEU A 19 -1.429 -0.552 4.589 1.00 0.29 C ATOM 309 CD2 LEU A 19 0.487 -1.944 3.827 1.00 0.40 C ATOM 0 H LEU A 19 -1.716 -0.595 0.697 1.00 0.16 H new ATOM 0 HA LEU A 19 -0.058 -2.884 1.480 1.00 0.17 H new ATOM 0 HB2 LEU A 19 -2.632 -1.543 2.420 1.00 0.18 H new ATOM 0 HB3 LEU A 19 -1.941 -2.929 3.240 1.00 0.18 H new ATOM 0 HG LEU A 19 -0.411 -0.341 2.698 1.00 0.22 H new ATOM 0 HD11 LEU A 19 -0.740 0.105 5.120 1.00 0.29 H new ATOM 0 HD12 LEU A 19 -2.301 0.018 4.269 1.00 0.29 H new ATOM 0 HD13 LEU A 19 -1.745 -1.358 5.252 1.00 0.29 H new ATOM 0 HD21 LEU A 19 1.176 -1.286 4.358 1.00 0.40 H new ATOM 0 HD22 LEU A 19 0.164 -2.744 4.493 1.00 0.40 H new ATOM 0 HD23 LEU A 19 0.990 -2.373 2.961 1.00 0.40 H new ATOM 321 N SER A 20 -3.084 -3.375 0.224 1.00 0.16 N ATOM 322 CA SER A 20 -3.874 -4.445 -0.445 1.00 0.16 C ATOM 323 C SER A 20 -3.029 -4.947 -1.615 1.00 0.15 C ATOM 324 O SER A 20 -2.991 -6.126 -1.920 1.00 0.16 O ATOM 325 CB SER A 20 -5.157 -3.774 -0.941 1.00 0.18 C ATOM 326 OG SER A 20 -6.153 -4.768 -1.165 1.00 0.42 O ATOM 0 H SER A 20 -3.532 -2.460 0.274 1.00 0.16 H new ATOM 0 HA SER A 20 -4.123 -5.285 0.204 1.00 0.16 H new ATOM 0 HB2 SER A 20 -5.509 -3.049 -0.207 1.00 0.18 H new ATOM 0 HB3 SER A 20 -4.961 -3.225 -1.862 1.00 0.18 H new ATOM 0 HG SER A 20 -6.976 -4.341 -1.481 1.00 0.42 H new ATOM 332 N ALA A 21 -2.307 -4.043 -2.241 1.00 0.16 N ATOM 333 CA ALA A 21 -1.421 -4.439 -3.358 1.00 0.17 C ATOM 334 C ALA A 21 -0.312 -5.329 -2.826 1.00 0.16 C ATOM 335 O ALA A 21 -0.030 -6.388 -3.354 1.00 0.17 O ATOM 336 CB ALA A 21 -0.848 -3.134 -3.896 1.00 0.20 C ATOM 0 H ALA A 21 -2.301 -3.048 -2.017 1.00 0.16 H new ATOM 0 HA ALA A 21 -1.946 -4.995 -4.135 1.00 0.17 H new ATOM 0 HB1 ALA A 21 -0.179 -3.347 -4.730 1.00 0.20 H new ATOM 0 HB2 ALA A 21 -1.661 -2.493 -4.238 1.00 0.20 H new ATOM 0 HB3 ALA A 21 -0.294 -2.627 -3.106 1.00 0.20 H new ATOM 342 N VAL A 22 0.296 -4.910 -1.760 1.00 0.16 N ATOM 343 CA VAL A 22 1.376 -5.719 -1.144 1.00 0.17 C ATOM 344 C VAL A 22 0.789 -7.017 -0.608 1.00 0.16 C ATOM 345 O VAL A 22 1.359 -8.076 -0.762 1.00 0.17 O ATOM 346 CB VAL A 22 1.898 -4.826 -0.035 1.00 0.21 C ATOM 347 CG1 VAL A 22 1.502 -5.377 1.341 1.00 0.24 C ATOM 348 CG2 VAL A 22 3.414 -4.757 -0.150 1.00 0.26 C ATOM 0 H VAL A 22 0.090 -4.032 -1.283 1.00 0.16 H new ATOM 0 HA VAL A 22 2.169 -6.009 -1.833 1.00 0.17 H new ATOM 0 HB VAL A 22 1.464 -3.831 -0.134 1.00 0.21 H new ATOM 0 HG11 VAL A 22 1.887 -4.720 2.121 1.00 0.24 H new ATOM 0 HG12 VAL A 22 0.416 -5.428 1.414 1.00 0.24 H new ATOM 0 HG13 VAL A 22 1.921 -6.375 1.468 1.00 0.24 H new ATOM 0 HG21 VAL A 22 3.810 -4.119 0.640 1.00 0.26 H new ATOM 0 HG22 VAL A 22 3.832 -5.759 -0.051 1.00 0.26 H new ATOM 0 HG23 VAL A 22 3.687 -4.344 -1.121 1.00 0.26 H new ATOM 358 N GLY A 23 -0.375 -6.945 -0.024 1.00 0.16 N ATOM 359 CA GLY A 23 -1.034 -8.184 0.479 1.00 0.18 C ATOM 360 C GLY A 23 -1.177 -9.143 -0.703 1.00 0.16 C ATOM 361 O GLY A 23 -1.239 -10.335 -0.547 1.00 0.19 O ATOM 0 H GLY A 23 -0.898 -6.083 0.127 1.00 0.16 H new ATOM 0 HA2 GLY A 23 -0.440 -8.639 1.272 1.00 0.18 H new ATOM 0 HA3 GLY A 23 -2.010 -7.953 0.905 1.00 0.18 H new ATOM 365 N SER A 24 -1.187 -8.616 -1.896 1.00 0.14 N ATOM 366 CA SER A 24 -1.288 -9.487 -3.103 1.00 0.16 C ATOM 367 C SER A 24 0.106 -9.723 -3.695 1.00 0.15 C ATOM 368 O SER A 24 0.360 -10.716 -4.329 1.00 0.18 O ATOM 369 CB SER A 24 -2.164 -8.708 -4.088 1.00 0.20 C ATOM 370 OG SER A 24 -2.856 -9.622 -4.934 1.00 0.35 O ATOM 0 H SER A 24 -1.129 -7.616 -2.089 1.00 0.14 H new ATOM 0 HA SER A 24 -1.710 -10.465 -2.873 1.00 0.16 H new ATOM 0 HB2 SER A 24 -2.877 -8.087 -3.545 1.00 0.20 H new ATOM 0 HB3 SER A 24 -1.548 -8.037 -4.687 1.00 0.20 H new ATOM 0 HG SER A 24 -3.418 -9.124 -5.563 1.00 0.35 H new ATOM 376 N ALA A 25 1.019 -8.827 -3.468 1.00 0.15 N ATOM 377 CA ALA A 25 2.405 -9.005 -4.010 1.00 0.18 C ATOM 378 C ALA A 25 3.258 -9.783 -3.008 1.00 0.17 C ATOM 379 O ALA A 25 4.211 -10.450 -3.366 1.00 0.21 O ATOM 380 CB ALA A 25 2.944 -7.584 -4.200 1.00 0.23 C ATOM 0 H ALA A 25 0.872 -7.973 -2.929 1.00 0.15 H new ATOM 0 HA ALA A 25 2.420 -9.567 -4.944 1.00 0.18 H new ATOM 0 HB1 ALA A 25 3.959 -7.630 -4.596 1.00 0.23 H new ATOM 0 HB2 ALA A 25 2.306 -7.043 -4.899 1.00 0.23 H new ATOM 0 HB3 ALA A 25 2.952 -7.066 -3.241 1.00 0.23 H new ATOM 386 N LEU A 26 2.903 -9.704 -1.758 1.00 0.15 N ATOM 387 CA LEU A 26 3.651 -10.425 -0.697 1.00 0.17 C ATOM 388 C LEU A 26 2.885 -11.694 -0.312 1.00 0.16 C ATOM 389 O LEU A 26 3.453 -12.759 -0.190 1.00 0.20 O ATOM 390 CB LEU A 26 3.692 -9.431 0.471 1.00 0.19 C ATOM 391 CG LEU A 26 5.134 -9.248 0.951 1.00 0.28 C ATOM 392 CD1 LEU A 26 5.948 -8.524 -0.121 1.00 0.42 C ATOM 393 CD2 LEU A 26 5.136 -8.414 2.231 1.00 0.32 C ATOM 0 H LEU A 26 2.109 -9.158 -1.422 1.00 0.15 H new ATOM 0 HA LEU A 26 4.650 -10.737 -1.002 1.00 0.17 H new ATOM 0 HB2 LEU A 26 3.280 -8.472 0.158 1.00 0.19 H new ATOM 0 HB3 LEU A 26 3.070 -9.793 1.290 1.00 0.19 H new ATOM 0 HG LEU A 26 5.577 -10.225 1.143 1.00 0.28 H new ATOM 0 HD11 LEU A 26 6.974 -8.396 0.225 1.00 0.42 H new ATOM 0 HD12 LEU A 26 5.946 -9.112 -1.039 1.00 0.42 H new ATOM 0 HD13 LEU A 26 5.506 -7.547 -0.315 1.00 0.42 H new ATOM 0 HD21 LEU A 26 6.161 -8.281 2.577 1.00 0.32 H new ATOM 0 HD22 LEU A 26 4.691 -7.439 2.031 1.00 0.32 H new ATOM 0 HD23 LEU A 26 4.557 -8.926 3.000 1.00 0.32 H new ATOM 405 N SER A 27 1.592 -11.589 -0.131 1.00 0.14 N ATOM 406 CA SER A 27 0.793 -12.792 0.246 1.00 0.16 C ATOM 407 C SER A 27 0.437 -13.632 -0.985 1.00 0.16 C ATOM 408 O SER A 27 0.379 -14.844 -0.910 1.00 0.21 O ATOM 409 CB SER A 27 -0.463 -12.233 0.898 1.00 0.17 C ATOM 410 OG SER A 27 -0.793 -12.993 2.063 1.00 0.26 O ATOM 0 H SER A 27 1.058 -10.725 -0.228 1.00 0.14 H new ATOM 0 HA SER A 27 1.347 -13.455 0.911 1.00 0.16 H new ATOM 0 HB2 SER A 27 -0.308 -11.188 1.168 1.00 0.17 H new ATOM 0 HB3 SER A 27 -1.292 -12.259 0.190 1.00 0.17 H new ATOM 0 HG SER A 27 -0.263 -13.817 2.077 1.00 0.26 H new ATOM 416 N SER A 28 0.216 -13.015 -2.126 1.00 0.15 N ATOM 417 CA SER A 28 -0.117 -13.824 -3.338 1.00 0.18 C ATOM 418 C SER A 28 1.169 -14.290 -4.048 1.00 0.20 C ATOM 419 O SER A 28 1.133 -14.738 -5.178 1.00 0.28 O ATOM 420 CB SER A 28 -0.936 -12.893 -4.229 1.00 0.19 C ATOM 421 OG SER A 28 -1.968 -13.637 -4.865 1.00 0.24 O ATOM 0 H SER A 28 0.252 -12.005 -2.266 1.00 0.15 H new ATOM 0 HA SER A 28 -0.672 -14.728 -3.089 1.00 0.18 H new ATOM 0 HB2 SER A 28 -1.367 -12.088 -3.634 1.00 0.19 H new ATOM 0 HB3 SER A 28 -0.293 -12.428 -4.977 1.00 0.19 H new ATOM 0 HG SER A 28 -2.496 -13.041 -5.436 1.00 0.24 H new ATOM 427 N SER A 29 2.300 -14.205 -3.381 1.00 0.19 N ATOM 428 CA SER A 29 3.588 -14.659 -3.995 1.00 0.23 C ATOM 429 C SER A 29 4.012 -15.990 -3.360 1.00 0.25 C ATOM 430 O SER A 29 4.183 -16.984 -4.039 1.00 0.30 O ATOM 431 CB SER A 29 4.601 -13.556 -3.674 1.00 0.26 C ATOM 432 OG SER A 29 4.478 -12.511 -4.635 1.00 0.27 O ATOM 0 H SER A 29 2.384 -13.838 -2.433 1.00 0.19 H new ATOM 0 HA SER A 29 3.507 -14.821 -5.070 1.00 0.23 H new ATOM 0 HB2 SER A 29 4.426 -13.166 -2.671 1.00 0.26 H new ATOM 0 HB3 SER A 29 5.613 -13.961 -3.687 1.00 0.26 H new ATOM 0 HG SER A 29 4.746 -11.660 -4.229 1.00 0.27 H new ATOM 438 N GLY A 30 4.173 -16.015 -2.057 1.00 0.27 N ATOM 439 CA GLY A 30 4.577 -17.282 -1.366 1.00 0.33 C ATOM 440 C GLY A 30 3.751 -17.480 -0.085 1.00 0.32 C ATOM 441 O GLY A 30 4.097 -18.287 0.758 1.00 0.40 O ATOM 0 H GLY A 30 4.042 -15.212 -1.442 1.00 0.27 H new ATOM 0 HA2 GLY A 30 4.432 -18.131 -2.035 1.00 0.33 H new ATOM 0 HA3 GLY A 30 5.638 -17.247 -1.120 1.00 0.33 H new ATOM 445 N GLY A 31 2.664 -16.757 0.073 1.00 0.28 N ATOM 446 CA GLY A 31 1.825 -16.909 1.303 1.00 0.29 C ATOM 447 C GLY A 31 1.645 -15.547 1.982 1.00 0.25 C ATOM 448 O GLY A 31 0.533 -15.117 2.239 1.00 0.27 O ATOM 0 H GLY A 31 2.324 -16.069 -0.598 1.00 0.28 H new ATOM 0 HA2 GLY A 31 0.853 -17.326 1.041 1.00 0.29 H new ATOM 0 HA3 GLY A 31 2.297 -17.609 1.992 1.00 0.29 H new ATOM 452 N GLN A 32 2.725 -14.860 2.268 1.00 0.24 N ATOM 453 CA GLN A 32 2.613 -13.517 2.929 1.00 0.23 C ATOM 454 C GLN A 32 3.949 -12.763 2.876 1.00 0.22 C ATOM 455 O GLN A 32 3.998 -11.624 2.457 1.00 0.23 O ATOM 456 CB GLN A 32 2.222 -13.815 4.381 1.00 0.28 C ATOM 457 CG GLN A 32 1.923 -12.498 5.110 1.00 0.34 C ATOM 458 CD GLN A 32 2.493 -12.548 6.528 1.00 0.42 C ATOM 459 OE1 GLN A 32 1.813 -12.932 7.454 1.00 0.53 O ATOM 460 NE2 GLN A 32 3.719 -12.171 6.742 1.00 0.41 N ATOM 0 H GLN A 32 3.678 -15.168 2.074 1.00 0.24 H new ATOM 0 HA GLN A 32 1.881 -12.883 2.428 1.00 0.23 H new ATOM 0 HB2 GLN A 32 1.347 -14.465 4.407 1.00 0.28 H new ATOM 0 HB3 GLN A 32 3.029 -14.347 4.885 1.00 0.28 H new ATOM 0 HG2 GLN A 32 2.359 -11.662 4.563 1.00 0.34 H new ATOM 0 HG3 GLN A 32 0.847 -12.329 5.147 1.00 0.34 H new ATOM 0 HE21 GLN A 32 4.296 -11.847 5.966 1.00 0.41 H new ATOM 0 HE22 GLN A 32 4.104 -12.199 7.686 1.00 0.41 H new ATOM 469 N GLU A 33 5.019 -13.396 3.302 1.00 0.24 N ATOM 470 CA GLU A 33 6.368 -12.737 3.289 1.00 0.26 C ATOM 471 C GLU A 33 6.339 -11.400 4.060 1.00 0.27 C ATOM 472 O GLU A 33 5.606 -11.313 5.037 1.00 0.32 O ATOM 473 CB GLU A 33 6.689 -12.527 1.801 1.00 0.28 C ATOM 474 CG GLU A 33 7.133 -13.859 1.176 1.00 0.31 C ATOM 475 CD GLU A 33 5.968 -14.487 0.409 1.00 0.33 C ATOM 476 OE1 GLU A 33 5.168 -15.164 1.034 1.00 0.37 O ATOM 477 OE2 GLU A 33 5.902 -14.290 -0.793 1.00 0.40 O ATOM 478 OXT GLU A 33 7.061 -10.493 3.674 1.00 0.34 O ATOM 0 H GLU A 33 5.015 -14.350 3.662 1.00 0.24 H new ATOM 0 HA GLU A 33 7.128 -13.342 3.783 1.00 0.26 H new ATOM 0 HB2 GLU A 33 5.812 -12.144 1.280 1.00 0.28 H new ATOM 0 HB3 GLU A 33 7.476 -11.781 1.690 1.00 0.28 H new ATOM 0 HG2 GLU A 33 7.975 -13.693 0.504 1.00 0.31 H new ATOM 0 HG3 GLU A 33 7.476 -14.540 1.955 1.00 0.31 H new TER 485 GLU A 33