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+ 175:sc= 0.481 (180deg=-0.00311) USER MOD Set 1.2: A 17 THR OG1 : rot -160:sc= 0.719 USER MOD Single : A 1 GLY N :NH3+ -134:sc= 0.0766 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 97:sc= 1 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -60:sc= 1.04 USER MOD Single : A 32 GLN : amide:sc= 1.08 K(o=1.1,f=-0.02) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.377 17.279 -4.163 1.00 0.86 N ATOM 2 CA GLY A 1 0.730 17.275 -2.708 1.00 0.58 C ATOM 3 C GLY A 1 -0.124 18.312 -1.969 1.00 0.59 C ATOM 4 O GLY A 1 -1.201 18.657 -2.412 1.00 0.69 O ATOM 0 H1 GLY A 1 0.262 16.300 -4.495 1.00 0.86 H new ATOM 0 H2 GLY A 1 -0.513 17.799 -4.303 1.00 0.86 H new ATOM 0 H3 GLY A 1 1.136 17.741 -4.703 1.00 0.86 H new ATOM 0 HA2 GLY A 1 0.563 16.284 -2.286 1.00 0.58 H new ATOM 0 HA3 GLY A 1 1.788 17.502 -2.579 1.00 0.58 H new ATOM 10 N PHE A 2 0.353 18.824 -0.859 1.00 0.55 N ATOM 11 CA PHE A 2 -0.415 19.846 -0.108 1.00 0.64 C ATOM 12 C PHE A 2 0.564 20.649 0.733 1.00 0.66 C ATOM 13 O PHE A 2 0.676 21.850 0.587 1.00 0.78 O ATOM 14 CB PHE A 2 -1.387 19.078 0.800 1.00 0.62 C ATOM 15 CG PHE A 2 -2.380 20.035 1.436 1.00 0.76 C ATOM 16 CD1 PHE A 2 -2.324 21.415 1.173 1.00 0.88 C ATOM 17 CD2 PHE A 2 -3.359 19.533 2.296 1.00 0.80 C ATOM 18 CE1 PHE A 2 -3.248 22.281 1.770 1.00 1.02 C ATOM 19 CE2 PHE A 2 -4.282 20.398 2.894 1.00 0.95 C ATOM 20 CZ PHE A 2 -4.228 21.772 2.630 1.00 1.05 C ATOM 0 H PHE A 2 1.250 18.570 -0.445 1.00 0.55 H new ATOM 0 HA PHE A 2 -0.959 20.526 -0.764 1.00 0.64 H new ATOM 0 HB2 PHE A 2 -1.919 18.324 0.220 1.00 0.62 H new ATOM 0 HB3 PHE A 2 -0.832 18.551 1.576 1.00 0.62 H new ATOM 0 HD1 PHE A 2 -1.567 21.807 0.510 1.00 0.88 H new ATOM 0 HD2 PHE A 2 -3.404 18.473 2.500 1.00 0.80 H new ATOM 0 HE1 PHE A 2 -3.205 23.341 1.567 1.00 1.02 H new ATOM 0 HE2 PHE A 2 -5.037 20.006 3.560 1.00 0.95 H new ATOM 0 HZ PHE A 2 -4.942 22.439 3.090 1.00 1.05 H new ATOM 30 N PHE A 3 1.262 19.998 1.632 1.00 0.57 N ATOM 31 CA PHE A 3 2.201 20.745 2.480 1.00 0.65 C ATOM 32 C PHE A 3 3.445 19.927 2.848 1.00 0.60 C ATOM 33 O PHE A 3 4.534 20.463 2.919 1.00 0.68 O ATOM 34 CB PHE A 3 1.381 21.063 3.713 1.00 0.73 C ATOM 35 CG PHE A 3 0.791 19.816 4.298 1.00 0.63 C ATOM 36 CD1 PHE A 3 -0.390 19.312 3.769 1.00 0.60 C ATOM 37 CD2 PHE A 3 1.427 19.164 5.350 1.00 0.62 C ATOM 38 CE1 PHE A 3 -0.944 18.150 4.282 1.00 0.54 C ATOM 39 CE2 PHE A 3 0.873 18.001 5.873 1.00 0.55 C ATOM 40 CZ PHE A 3 -0.318 17.489 5.333 1.00 0.50 C ATOM 0 H PHE A 3 1.214 18.994 1.803 1.00 0.57 H new ATOM 0 HA PHE A 3 2.593 21.627 1.974 1.00 0.65 H new ATOM 0 HB2 PHE A 3 2.009 21.556 4.455 1.00 0.73 H new ATOM 0 HB3 PHE A 3 0.584 21.761 3.455 1.00 0.73 H new ATOM 0 HD1 PHE A 3 -0.878 19.827 2.955 1.00 0.60 H new ATOM 0 HD2 PHE A 3 2.346 19.559 5.758 1.00 0.62 H new ATOM 0 HE1 PHE A 3 -1.861 17.758 3.866 1.00 0.54 H new ATOM 0 HE2 PHE A 3 1.358 17.492 6.693 1.00 0.55 H new ATOM 0 HZ PHE A 3 -0.747 16.583 5.734 1.00 0.50 H new ATOM 50 N ALA A 4 3.300 18.649 3.122 1.00 0.50 N ATOM 51 CA ALA A 4 4.494 17.850 3.530 1.00 0.52 C ATOM 52 C ALA A 4 4.177 16.356 3.657 1.00 0.43 C ATOM 53 O ALA A 4 4.814 15.520 3.048 1.00 0.47 O ATOM 54 CB ALA A 4 4.826 18.414 4.907 1.00 0.63 C ATOM 0 H ALA A 4 2.420 18.135 3.081 1.00 0.50 H new ATOM 0 HA ALA A 4 5.301 17.922 2.801 1.00 0.52 H new ATOM 0 HB1 ALA A 4 5.697 17.898 5.311 1.00 0.63 H new ATOM 0 HB2 ALA A 4 5.043 19.479 4.821 1.00 0.63 H new ATOM 0 HB3 ALA A 4 3.976 18.269 5.574 1.00 0.63 H new ATOM 60 N LEU A 5 3.200 16.022 4.455 1.00 0.38 N ATOM 61 CA LEU A 5 2.837 14.601 4.650 1.00 0.35 C ATOM 62 C LEU A 5 1.538 14.291 3.924 1.00 0.28 C ATOM 63 O LEU A 5 1.088 13.172 3.946 1.00 0.33 O ATOM 64 CB LEU A 5 2.672 14.433 6.163 1.00 0.41 C ATOM 65 CG LEU A 5 1.324 15.008 6.596 1.00 0.41 C ATOM 66 CD1 LEU A 5 0.280 13.890 6.637 1.00 0.41 C ATOM 67 CD2 LEU A 5 1.459 15.620 7.988 1.00 0.51 C ATOM 0 H LEU A 5 2.634 16.686 4.984 1.00 0.38 H new ATOM 0 HA LEU A 5 3.590 13.921 4.252 1.00 0.35 H new ATOM 0 HB2 LEU A 5 2.732 13.378 6.431 1.00 0.41 H new ATOM 0 HB3 LEU A 5 3.481 14.942 6.686 1.00 0.41 H new ATOM 0 HG LEU A 5 1.011 15.773 5.886 1.00 0.41 H new ATOM 0 HD11 LEU A 5 -0.681 14.301 6.946 1.00 0.41 H new ATOM 0 HD12 LEU A 5 0.183 13.446 5.646 1.00 0.41 H new ATOM 0 HD13 LEU A 5 0.593 13.126 7.348 1.00 0.41 H new ATOM 0 HD21 LEU A 5 0.499 16.031 8.299 1.00 0.51 H new ATOM 0 HD22 LEU A 5 1.771 14.851 8.695 1.00 0.51 H new ATOM 0 HD23 LEU A 5 2.204 16.415 7.965 1.00 0.51 H new ATOM 79 N ILE A 6 0.924 15.266 3.278 1.00 0.26 N ATOM 80 CA ILE A 6 -0.353 14.982 2.539 1.00 0.30 C ATOM 81 C ILE A 6 -0.347 13.576 1.872 1.00 0.34 C ATOM 82 O ILE A 6 -1.347 12.885 1.950 1.00 0.39 O ATOM 83 CB ILE A 6 -0.496 16.115 1.505 1.00 0.37 C ATOM 84 CG1 ILE A 6 -1.507 15.710 0.414 1.00 0.49 C ATOM 85 CG2 ILE A 6 0.861 16.471 0.880 1.00 0.37 C ATOM 86 CD1 ILE A 6 -0.845 14.849 -0.670 1.00 0.55 C ATOM 0 H ILE A 6 1.249 16.232 3.232 1.00 0.26 H new ATOM 0 HA ILE A 6 -1.204 14.959 3.219 1.00 0.30 H new ATOM 0 HB ILE A 6 -0.867 17.002 2.018 1.00 0.37 H new ATOM 0 HG12 ILE A 6 -2.331 15.158 0.866 1.00 0.49 H new ATOM 0 HG13 ILE A 6 -1.933 16.605 -0.040 1.00 0.49 H new ATOM 0 HG21 ILE A 6 0.728 17.273 0.154 1.00 0.37 H new ATOM 0 HG22 ILE A 6 1.547 16.798 1.661 1.00 0.37 H new ATOM 0 HG23 ILE A 6 1.273 15.594 0.380 1.00 0.37 H new ATOM 0 HD11 ILE A 6 -1.585 14.581 -1.424 1.00 0.55 H new ATOM 0 HD12 ILE A 6 -0.037 15.411 -1.139 1.00 0.55 H new ATOM 0 HD13 ILE A 6 -0.442 13.943 -0.219 1.00 0.55 H new ATOM 98 N PRO A 7 0.763 13.159 1.256 1.00 0.38 N ATOM 99 CA PRO A 7 0.797 11.803 0.634 1.00 0.50 C ATOM 100 C PRO A 7 0.722 10.698 1.710 1.00 0.48 C ATOM 101 O PRO A 7 0.411 9.562 1.412 1.00 0.56 O ATOM 102 CB PRO A 7 2.136 11.772 -0.102 1.00 0.59 C ATOM 103 CG PRO A 7 2.981 12.771 0.613 1.00 0.51 C ATOM 104 CD PRO A 7 2.050 13.859 1.071 1.00 0.38 C ATOM 0 HA PRO A 7 -0.048 11.621 -0.030 1.00 0.50 H new ATOM 0 HB2 PRO A 7 2.583 10.779 -0.069 1.00 0.59 H new ATOM 0 HB3 PRO A 7 2.017 12.034 -1.153 1.00 0.59 H new ATOM 0 HG2 PRO A 7 3.491 12.313 1.461 1.00 0.51 H new ATOM 0 HG3 PRO A 7 3.752 13.171 -0.046 1.00 0.51 H new ATOM 0 HD2 PRO A 7 2.394 14.317 1.998 1.00 0.38 H new ATOM 0 HD3 PRO A 7 1.970 14.656 0.332 1.00 0.38 H new ATOM 112 N LYS A 8 0.979 11.022 2.959 1.00 0.41 N ATOM 113 CA LYS A 8 0.885 9.988 4.039 1.00 0.43 C ATOM 114 C LYS A 8 -0.470 10.101 4.740 1.00 0.36 C ATOM 115 O LYS A 8 -0.971 9.143 5.295 1.00 0.34 O ATOM 116 CB LYS A 8 2.005 10.310 5.025 1.00 0.47 C ATOM 117 CG LYS A 8 3.250 9.486 4.687 1.00 0.58 C ATOM 118 CD LYS A 8 3.945 10.090 3.463 1.00 0.59 C ATOM 119 CE LYS A 8 3.512 9.336 2.204 1.00 0.67 C ATOM 120 NZ LYS A 8 4.601 8.346 1.954 1.00 0.82 N ATOM 0 H LYS A 8 1.248 11.954 3.274 1.00 0.41 H new ATOM 0 HA LYS A 8 0.978 8.977 3.642 1.00 0.43 H new ATOM 0 HB2 LYS A 8 2.241 11.374 4.986 1.00 0.47 H new ATOM 0 HB3 LYS A 8 1.679 10.092 6.042 1.00 0.47 H new ATOM 0 HG2 LYS A 8 3.933 9.473 5.537 1.00 0.58 H new ATOM 0 HG3 LYS A 8 2.971 8.451 4.487 1.00 0.58 H new ATOM 0 HD2 LYS A 8 3.691 11.146 3.372 1.00 0.59 H new ATOM 0 HD3 LYS A 8 5.027 10.031 3.580 1.00 0.59 H new ATOM 0 HE2 LYS A 8 2.553 8.839 2.351 1.00 0.67 H new ATOM 0 HE3 LYS A 8 3.393 10.014 1.359 1.00 0.67 H new ATOM 0 HZ1 LYS A 8 4.376 7.789 1.105 1.00 0.82 H new ATOM 0 HZ2 LYS A 8 5.500 8.848 1.811 1.00 0.82 H new ATOM 0 HZ3 LYS A 8 4.686 7.710 2.772 1.00 0.82 H new ATOM 134 N ILE A 9 -1.081 11.263 4.695 1.00 0.34 N ATOM 135 CA ILE A 9 -2.414 11.430 5.337 1.00 0.30 C ATOM 136 C ILE A 9 -3.405 10.527 4.624 1.00 0.29 C ATOM 137 O ILE A 9 -4.329 10.007 5.221 1.00 0.28 O ATOM 138 CB ILE A 9 -2.769 12.918 5.186 1.00 0.31 C ATOM 139 CG1 ILE A 9 -3.453 13.409 6.466 1.00 0.34 C ATOM 140 CG2 ILE A 9 -3.709 13.143 3.994 1.00 0.34 C ATOM 141 CD1 ILE A 9 -4.565 12.435 6.865 1.00 0.35 C ATOM 0 H ILE A 9 -0.710 12.098 4.241 1.00 0.34 H new ATOM 0 HA ILE A 9 -2.426 11.154 6.391 1.00 0.30 H new ATOM 0 HB ILE A 9 -1.848 13.475 5.012 1.00 0.31 H new ATOM 0 HG12 ILE A 9 -2.723 13.491 7.271 1.00 0.34 H new ATOM 0 HG13 ILE A 9 -3.868 14.405 6.309 1.00 0.34 H new ATOM 0 HG21 ILE A 9 -3.944 14.204 3.911 1.00 0.34 H new ATOM 0 HG22 ILE A 9 -3.223 12.806 3.079 1.00 0.34 H new ATOM 0 HG23 ILE A 9 -4.629 12.579 4.145 1.00 0.34 H new ATOM 0 HD11 ILE A 9 -5.049 12.788 7.776 1.00 0.35 H new ATOM 0 HD12 ILE A 9 -5.301 12.375 6.063 1.00 0.35 H new ATOM 0 HD13 ILE A 9 -4.138 11.448 7.040 1.00 0.35 H new ATOM 153 N ILE A 10 -3.183 10.278 3.359 1.00 0.30 N ATOM 154 CA ILE A 10 -4.087 9.351 2.656 1.00 0.31 C ATOM 155 C ILE A 10 -3.598 7.915 2.888 1.00 0.30 C ATOM 156 O ILE A 10 -3.980 7.010 2.190 1.00 0.33 O ATOM 157 CB ILE A 10 -4.060 9.724 1.164 1.00 0.38 C ATOM 158 CG1 ILE A 10 -2.620 9.669 0.622 1.00 0.43 C ATOM 159 CG2 ILE A 10 -4.624 11.137 0.983 1.00 0.47 C ATOM 160 CD1 ILE A 10 -2.585 10.198 -0.816 1.00 0.52 C ATOM 0 H ILE A 10 -2.427 10.673 2.800 1.00 0.30 H new ATOM 0 HA ILE A 10 -5.111 9.420 3.024 1.00 0.31 H new ATOM 0 HB ILE A 10 -4.669 9.010 0.610 1.00 0.38 H new ATOM 0 HG12 ILE A 10 -1.961 10.264 1.254 1.00 0.43 H new ATOM 0 HG13 ILE A 10 -2.250 8.644 0.651 1.00 0.43 H new ATOM 0 HG21 ILE A 10 -4.606 11.403 -0.074 1.00 0.47 H new ATOM 0 HG22 ILE A 10 -5.651 11.168 1.347 1.00 0.47 H new ATOM 0 HG23 ILE A 10 -4.017 11.846 1.546 1.00 0.47 H new ATOM 0 HD11 ILE A 10 -1.564 10.157 -1.194 1.00 0.52 H new ATOM 0 HD12 ILE A 10 -3.230 9.585 -1.445 1.00 0.52 H new ATOM 0 HD13 ILE A 10 -2.937 11.230 -0.833 1.00 0.52 H new ATOM 172 N SER A 11 -2.775 7.691 3.894 1.00 0.28 N ATOM 173 CA SER A 11 -2.300 6.297 4.165 1.00 0.28 C ATOM 174 C SER A 11 -3.513 5.359 4.222 1.00 0.27 C ATOM 175 O SER A 11 -3.508 4.275 3.668 1.00 0.29 O ATOM 176 CB SER A 11 -1.583 6.357 5.516 1.00 0.29 C ATOM 177 OG SER A 11 -1.446 5.035 6.030 1.00 0.36 O ATOM 0 H SER A 11 -2.418 8.406 4.529 1.00 0.28 H new ATOM 0 HA SER A 11 -1.630 5.921 3.391 1.00 0.28 H new ATOM 0 HB2 SER A 11 -0.603 6.819 5.401 1.00 0.29 H new ATOM 0 HB3 SER A 11 -2.147 6.975 6.214 1.00 0.29 H new ATOM 0 HG SER A 11 -0.986 5.066 6.895 1.00 0.36 H new ATOM 183 N SER A 12 -4.570 5.798 4.855 1.00 0.26 N ATOM 184 CA SER A 12 -5.805 4.961 4.917 1.00 0.26 C ATOM 185 C SER A 12 -6.443 4.862 3.511 1.00 0.25 C ATOM 186 O SER A 12 -6.591 3.776 2.991 1.00 0.25 O ATOM 187 CB SER A 12 -6.725 5.673 5.914 1.00 0.29 C ATOM 188 OG SER A 12 -8.083 5.388 5.594 1.00 0.31 O ATOM 0 H SER A 12 -4.631 6.698 5.331 1.00 0.26 H new ATOM 0 HA SER A 12 -5.607 3.938 5.236 1.00 0.26 H new ATOM 0 HB2 SER A 12 -6.503 5.344 6.929 1.00 0.29 H new ATOM 0 HB3 SER A 12 -6.551 6.748 5.882 1.00 0.29 H new ATOM 0 HG SER A 12 -8.672 5.842 6.233 1.00 0.31 H new ATOM 194 N PRO A 13 -6.780 5.999 2.922 1.00 0.26 N ATOM 195 CA PRO A 13 -7.380 6.008 1.558 1.00 0.28 C ATOM 196 C PRO A 13 -6.308 5.922 0.445 1.00 0.29 C ATOM 197 O PRO A 13 -6.495 6.448 -0.635 1.00 0.36 O ATOM 198 CB PRO A 13 -8.096 7.355 1.501 1.00 0.33 C ATOM 199 CG PRO A 13 -7.374 8.237 2.474 1.00 0.33 C ATOM 200 CD PRO A 13 -6.657 7.354 3.466 1.00 0.30 C ATOM 0 HA PRO A 13 -8.033 5.152 1.392 1.00 0.28 H new ATOM 0 HB2 PRO A 13 -8.065 7.773 0.495 1.00 0.33 H new ATOM 0 HB3 PRO A 13 -9.147 7.252 1.771 1.00 0.33 H new ATOM 0 HG2 PRO A 13 -6.663 8.878 1.952 1.00 0.33 H new ATOM 0 HG3 PRO A 13 -8.077 8.893 2.987 1.00 0.33 H new ATOM 0 HD2 PRO A 13 -5.612 7.645 3.570 1.00 0.30 H new ATOM 0 HD3 PRO A 13 -7.108 7.425 4.456 1.00 0.30 H new ATOM 208 N LEU A 14 -5.191 5.277 0.691 1.00 0.28 N ATOM 209 CA LEU A 14 -4.125 5.190 -0.359 1.00 0.30 C ATOM 210 C LEU A 14 -3.132 4.061 -0.044 1.00 0.30 C ATOM 211 O LEU A 14 -2.968 3.127 -0.810 1.00 0.32 O ATOM 212 CB LEU A 14 -3.421 6.549 -0.275 1.00 0.31 C ATOM 213 CG LEU A 14 -2.911 6.998 -1.639 1.00 0.40 C ATOM 214 CD1 LEU A 14 -1.836 6.031 -2.139 1.00 0.53 C ATOM 215 CD2 LEU A 14 -4.067 7.039 -2.639 1.00 0.53 C ATOM 0 H LEU A 14 -4.972 4.809 1.570 1.00 0.28 H new ATOM 0 HA LEU A 14 -4.531 4.974 -1.347 1.00 0.30 H new ATOM 0 HB2 LEU A 14 -4.112 7.294 0.120 1.00 0.31 H new ATOM 0 HB3 LEU A 14 -2.587 6.485 0.424 1.00 0.31 H new ATOM 0 HG LEU A 14 -2.481 7.995 -1.544 1.00 0.40 H new ATOM 0 HD11 LEU A 14 -1.477 6.359 -3.114 1.00 0.53 H new ATOM 0 HD12 LEU A 14 -1.005 6.014 -1.433 1.00 0.53 H new ATOM 0 HD13 LEU A 14 -2.259 5.030 -2.226 1.00 0.53 H new ATOM 0 HD21 LEU A 14 -3.695 7.361 -3.612 1.00 0.53 H new ATOM 0 HD22 LEU A 14 -4.506 6.045 -2.729 1.00 0.53 H new ATOM 0 HD23 LEU A 14 -4.825 7.740 -2.290 1.00 0.53 H new ATOM 227 N PHE A 15 -2.465 4.147 1.078 1.00 0.31 N ATOM 228 CA PHE A 15 -1.467 3.089 1.447 1.00 0.34 C ATOM 229 C PHE A 15 -2.137 1.732 1.593 1.00 0.33 C ATOM 230 O PHE A 15 -1.666 0.759 1.059 1.00 0.36 O ATOM 231 CB PHE A 15 -0.894 3.514 2.781 1.00 0.36 C ATOM 232 CG PHE A 15 0.548 3.921 2.609 1.00 0.46 C ATOM 233 CD1 PHE A 15 0.865 5.111 1.942 1.00 0.69 C ATOM 234 CD2 PHE A 15 1.569 3.106 3.109 1.00 0.68 C ATOM 235 CE1 PHE A 15 2.203 5.485 1.776 1.00 0.80 C ATOM 236 CE2 PHE A 15 2.908 3.480 2.945 1.00 0.79 C ATOM 237 CZ PHE A 15 3.227 4.670 2.277 1.00 0.74 C ATOM 0 H PHE A 15 -2.566 4.902 1.756 1.00 0.31 H new ATOM 0 HA PHE A 15 -0.702 2.991 0.677 1.00 0.34 H new ATOM 0 HB2 PHE A 15 -1.470 4.345 3.187 1.00 0.36 H new ATOM 0 HB3 PHE A 15 -0.968 2.695 3.497 1.00 0.36 H new ATOM 0 HD1 PHE A 15 0.077 5.740 1.556 1.00 0.69 H new ATOM 0 HD2 PHE A 15 1.324 2.188 3.622 1.00 0.68 H new ATOM 0 HE1 PHE A 15 2.447 6.403 1.261 1.00 0.80 H new ATOM 0 HE2 PHE A 15 3.696 2.851 3.333 1.00 0.79 H new ATOM 0 HZ PHE A 15 4.260 4.958 2.149 1.00 0.74 H new ATOM 247 N LYS A 16 -3.234 1.654 2.307 1.00 0.30 N ATOM 248 CA LYS A 16 -3.933 0.334 2.470 1.00 0.30 C ATOM 249 C LYS A 16 -4.115 -0.349 1.107 1.00 0.30 C ATOM 250 O LYS A 16 -4.282 -1.549 1.021 1.00 0.31 O ATOM 251 CB LYS A 16 -5.285 0.670 3.111 1.00 0.29 C ATOM 252 CG LYS A 16 -6.405 0.699 2.056 1.00 0.30 C ATOM 253 CD LYS A 16 -6.135 1.828 1.057 1.00 0.30 C ATOM 254 CE LYS A 16 -7.447 2.449 0.582 1.00 0.32 C ATOM 255 NZ LYS A 16 -7.166 2.874 -0.826 1.00 0.34 N ATOM 0 H LYS A 16 -3.676 2.441 2.783 1.00 0.30 H new ATOM 0 HA LYS A 16 -3.363 -0.362 3.086 1.00 0.30 H new ATOM 0 HB2 LYS A 16 -5.522 -0.068 3.877 1.00 0.29 H new ATOM 0 HB3 LYS A 16 -5.225 1.638 3.609 1.00 0.29 H new ATOM 0 HG2 LYS A 16 -6.454 -0.258 1.536 1.00 0.30 H new ATOM 0 HG3 LYS A 16 -7.371 0.849 2.539 1.00 0.30 H new ATOM 0 HD2 LYS A 16 -5.512 2.592 1.522 1.00 0.30 H new ATOM 0 HD3 LYS A 16 -5.579 1.440 0.203 1.00 0.30 H new ATOM 0 HE2 LYS A 16 -8.266 1.731 0.625 1.00 0.32 H new ATOM 0 HE3 LYS A 16 -7.734 3.297 1.204 1.00 0.32 H new ATOM 0 HZ1 LYS A 16 -8.039 3.235 -1.260 1.00 0.34 H new ATOM 0 HZ2 LYS A 16 -6.444 3.623 -0.825 1.00 0.34 H new ATOM 0 HZ3 LYS A 16 -6.819 2.059 -1.372 1.00 0.34 H new ATOM 269 N THR A 17 -4.058 0.406 0.042 1.00 0.29 N ATOM 270 CA THR A 17 -4.194 -0.176 -1.311 1.00 0.30 C ATOM 271 C THR A 17 -2.823 -0.673 -1.709 1.00 0.32 C ATOM 272 O THR A 17 -2.658 -1.794 -2.145 1.00 0.33 O ATOM 273 CB THR A 17 -4.660 0.975 -2.202 1.00 0.31 C ATOM 274 OG1 THR A 17 -6.078 1.104 -2.104 1.00 0.32 O ATOM 275 CG2 THR A 17 -4.250 0.684 -3.641 1.00 0.36 C ATOM 0 H THR A 17 -3.921 1.417 0.060 1.00 0.29 H new ATOM 0 HA THR A 17 -4.898 -1.005 -1.380 1.00 0.30 H new ATOM 0 HB THR A 17 -4.200 1.910 -1.882 1.00 0.31 H new ATOM 0 HG1 THR A 17 -6.416 1.599 -2.879 1.00 0.32 H new ATOM 0 HG21 THR A 17 -4.578 1.500 -4.285 1.00 0.36 H new ATOM 0 HG22 THR A 17 -3.166 0.590 -3.698 1.00 0.36 H new ATOM 0 HG23 THR A 17 -4.713 -0.246 -3.970 1.00 0.36 H new ATOM 283 N LEU A 18 -1.818 0.133 -1.468 1.00 0.35 N ATOM 284 CA LEU A 18 -0.442 -0.329 -1.735 1.00 0.39 C ATOM 285 C LEU A 18 -0.161 -1.453 -0.743 1.00 0.38 C ATOM 286 O LEU A 18 0.598 -2.367 -1.005 1.00 0.41 O ATOM 287 CB LEU A 18 0.468 0.876 -1.482 1.00 0.43 C ATOM 288 CG LEU A 18 1.595 0.859 -2.513 1.00 0.49 C ATOM 289 CD1 LEU A 18 2.400 -0.438 -2.364 1.00 0.53 C ATOM 290 CD2 LEU A 18 0.992 0.916 -3.919 1.00 0.50 C ATOM 0 H LEU A 18 -1.900 1.081 -1.101 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.286 -0.698 -2.749 1.00 0.39 H new ATOM 0 HB2 LEU A 18 -0.101 1.803 -1.558 1.00 0.43 H new ATOM 0 HB3 LEU A 18 0.878 0.836 -0.473 1.00 0.43 H new ATOM 0 HG LEU A 18 2.248 1.717 -2.355 1.00 0.49 H new ATOM 0 HD11 LEU A 18 3.205 -0.453 -3.099 1.00 0.53 H new ATOM 0 HD12 LEU A 18 2.823 -0.490 -1.361 1.00 0.53 H new ATOM 0 HD13 LEU A 18 1.745 -1.294 -2.527 1.00 0.53 H new ATOM 0 HD21 LEU A 18 1.792 0.904 -4.659 1.00 0.50 H new ATOM 0 HD22 LEU A 18 0.344 0.053 -4.072 1.00 0.50 H new ATOM 0 HD23 LEU A 18 0.410 1.831 -4.029 1.00 0.50 H new ATOM 302 N LEU A 19 -0.835 -1.414 0.385 1.00 0.36 N ATOM 303 CA LEU A 19 -0.670 -2.502 1.377 1.00 0.36 C ATOM 304 C LEU A 19 -1.469 -3.695 0.870 1.00 0.33 C ATOM 305 O LEU A 19 -0.993 -4.811 0.864 1.00 0.33 O ATOM 306 CB LEU A 19 -1.235 -1.976 2.693 1.00 0.37 C ATOM 307 CG LEU A 19 -0.345 -0.851 3.235 1.00 0.43 C ATOM 308 CD1 LEU A 19 -1.010 -0.210 4.453 1.00 0.45 C ATOM 309 CD2 LEU A 19 1.011 -1.423 3.651 1.00 0.57 C ATOM 0 H LEU A 19 -1.486 -0.676 0.651 1.00 0.36 H new ATOM 0 HA LEU A 19 0.367 -2.807 1.521 1.00 0.36 H new ATOM 0 HB2 LEU A 19 -2.249 -1.607 2.541 1.00 0.37 H new ATOM 0 HB3 LEU A 19 -1.296 -2.785 3.421 1.00 0.37 H new ATOM 0 HG LEU A 19 -0.205 -0.102 2.456 1.00 0.43 H new ATOM 0 HD11 LEU A 19 -0.375 0.589 4.836 1.00 0.45 H new ATOM 0 HD12 LEU A 19 -1.977 0.202 4.165 1.00 0.45 H new ATOM 0 HD13 LEU A 19 -1.153 -0.963 5.228 1.00 0.45 H new ATOM 0 HD21 LEU A 19 1.641 -0.621 4.036 1.00 0.57 H new ATOM 0 HD22 LEU A 19 0.866 -2.175 4.427 1.00 0.57 H new ATOM 0 HD23 LEU A 19 1.493 -1.881 2.787 1.00 0.57 H new ATOM 321 N SER A 20 -2.668 -3.455 0.374 1.00 0.31 N ATOM 322 CA SER A 20 -3.452 -4.579 -0.207 1.00 0.29 C ATOM 323 C SER A 20 -2.635 -5.129 -1.373 1.00 0.30 C ATOM 324 O SER A 20 -2.597 -6.321 -1.616 1.00 0.29 O ATOM 325 CB SER A 20 -4.766 -3.971 -0.700 1.00 0.30 C ATOM 326 OG SER A 20 -5.520 -3.511 0.416 1.00 0.29 O ATOM 0 H SER A 20 -3.123 -2.542 0.350 1.00 0.31 H new ATOM 0 HA SER A 20 -3.658 -5.383 0.499 1.00 0.29 H new ATOM 0 HB2 SER A 20 -4.564 -3.145 -1.382 1.00 0.30 H new ATOM 0 HB3 SER A 20 -5.337 -4.713 -1.258 1.00 0.30 H new ATOM 0 HG SER A 20 -5.364 -2.552 0.543 1.00 0.29 H new ATOM 332 N ALA A 21 -1.937 -4.253 -2.071 1.00 0.34 N ATOM 333 CA ALA A 21 -1.078 -4.705 -3.189 1.00 0.36 C ATOM 334 C ALA A 21 0.003 -5.625 -2.645 1.00 0.36 C ATOM 335 O ALA A 21 0.282 -6.680 -3.184 1.00 0.36 O ATOM 336 CB ALA A 21 -0.465 -3.430 -3.753 1.00 0.42 C ATOM 0 H ALA A 21 -1.935 -3.247 -1.903 1.00 0.34 H new ATOM 0 HA ALA A 21 -1.626 -5.257 -3.952 1.00 0.36 H new ATOM 0 HB1 ALA A 21 0.188 -3.679 -4.589 1.00 0.42 H new ATOM 0 HB2 ALA A 21 -1.258 -2.766 -4.097 1.00 0.42 H new ATOM 0 HB3 ALA A 21 0.114 -2.930 -2.977 1.00 0.42 H new ATOM 342 N VAL A 22 0.588 -5.234 -1.553 1.00 0.37 N ATOM 343 CA VAL A 22 1.636 -6.069 -0.916 1.00 0.39 C ATOM 344 C VAL A 22 0.982 -7.292 -0.286 1.00 0.33 C ATOM 345 O VAL A 22 1.485 -8.395 -0.372 1.00 0.32 O ATOM 346 CB VAL A 22 2.231 -5.137 0.121 1.00 0.44 C ATOM 347 CG1 VAL A 22 1.909 -5.621 1.542 1.00 0.45 C ATOM 348 CG2 VAL A 22 3.739 -5.084 -0.080 1.00 0.51 C ATOM 0 H VAL A 22 0.382 -4.360 -1.069 1.00 0.37 H new ATOM 0 HA VAL A 22 2.395 -6.452 -1.598 1.00 0.39 H new ATOM 0 HB VAL A 22 1.800 -4.143 -0.000 1.00 0.44 H new ATOM 0 HG11 VAL A 22 2.347 -4.936 2.268 1.00 0.45 H new ATOM 0 HG12 VAL A 22 0.828 -5.653 1.679 1.00 0.45 H new ATOM 0 HG13 VAL A 22 2.323 -6.618 1.689 1.00 0.45 H new ATOM 0 HG21 VAL A 22 4.181 -4.417 0.660 1.00 0.51 H new ATOM 0 HG22 VAL A 22 4.157 -6.084 0.037 1.00 0.51 H new ATOM 0 HG23 VAL A 22 3.960 -4.714 -1.081 1.00 0.51 H new ATOM 358 N GLY A 23 -0.170 -7.104 0.305 1.00 0.31 N ATOM 359 CA GLY A 23 -0.905 -8.257 0.900 1.00 0.28 C ATOM 360 C GLY A 23 -1.165 -9.270 -0.217 1.00 0.24 C ATOM 361 O GLY A 23 -1.382 -10.430 0.022 1.00 0.25 O ATOM 0 H GLY A 23 -0.633 -6.200 0.401 1.00 0.31 H new ATOM 0 HA2 GLY A 23 -0.320 -8.711 1.700 1.00 0.28 H new ATOM 0 HA3 GLY A 23 -1.845 -7.925 1.341 1.00 0.28 H new ATOM 365 N SER A 24 -1.099 -8.830 -1.445 1.00 0.24 N ATOM 366 CA SER A 24 -1.302 -9.758 -2.598 1.00 0.25 C ATOM 367 C SER A 24 0.060 -10.213 -3.139 1.00 0.26 C ATOM 368 O SER A 24 0.191 -11.265 -3.727 1.00 0.27 O ATOM 369 CB SER A 24 -2.046 -8.930 -3.646 1.00 0.31 C ATOM 370 OG SER A 24 -2.522 -9.790 -4.674 1.00 0.46 O ATOM 0 H SER A 24 -0.912 -7.861 -1.702 1.00 0.24 H new ATOM 0 HA SER A 24 -1.858 -10.654 -2.322 1.00 0.25 H new ATOM 0 HB2 SER A 24 -2.879 -8.401 -3.184 1.00 0.31 H new ATOM 0 HB3 SER A 24 -1.383 -8.174 -4.067 1.00 0.31 H new ATOM 0 HG SER A 24 -3.001 -9.262 -5.347 1.00 0.46 H new ATOM 376 N ALA A 25 1.081 -9.439 -2.907 1.00 0.30 N ATOM 377 CA ALA A 25 2.448 -9.820 -3.384 1.00 0.35 C ATOM 378 C ALA A 25 3.173 -10.612 -2.292 1.00 0.33 C ATOM 379 O ALA A 25 4.101 -11.350 -2.551 1.00 0.36 O ATOM 380 CB ALA A 25 3.154 -8.489 -3.653 1.00 0.44 C ATOM 0 H ALA A 25 1.032 -8.552 -2.405 1.00 0.30 H new ATOM 0 HA ALA A 25 2.426 -10.450 -4.273 1.00 0.35 H new ATOM 0 HB1 ALA A 25 4.167 -8.680 -4.008 1.00 0.44 H new ATOM 0 HB2 ALA A 25 2.603 -7.931 -4.410 1.00 0.44 H new ATOM 0 HB3 ALA A 25 3.196 -7.907 -2.733 1.00 0.44 H new ATOM 386 N LEU A 26 2.737 -10.461 -1.074 1.00 0.30 N ATOM 387 CA LEU A 26 3.362 -11.188 0.062 1.00 0.33 C ATOM 388 C LEU A 26 2.469 -12.361 0.473 1.00 0.29 C ATOM 389 O LEU A 26 2.943 -13.421 0.827 1.00 0.34 O ATOM 390 CB LEU A 26 3.438 -10.145 1.180 1.00 0.41 C ATOM 391 CG LEU A 26 4.572 -10.503 2.139 1.00 0.62 C ATOM 392 CD1 LEU A 26 5.317 -9.232 2.543 1.00 0.76 C ATOM 393 CD2 LEU A 26 3.992 -11.166 3.386 1.00 0.81 C ATOM 0 H LEU A 26 1.960 -9.853 -0.814 1.00 0.30 H new ATOM 0 HA LEU A 26 4.341 -11.602 -0.179 1.00 0.33 H new ATOM 0 HB2 LEU A 26 3.605 -9.155 0.756 1.00 0.41 H new ATOM 0 HB3 LEU A 26 2.491 -10.105 1.719 1.00 0.41 H new ATOM 0 HG LEU A 26 5.261 -11.189 1.647 1.00 0.62 H new ATOM 0 HD11 LEU A 26 6.126 -9.487 3.227 1.00 0.76 H new ATOM 0 HD12 LEU A 26 5.730 -8.754 1.655 1.00 0.76 H new ATOM 0 HD13 LEU A 26 4.627 -8.547 3.036 1.00 0.76 H new ATOM 0 HD21 LEU A 26 4.800 -11.422 4.071 1.00 0.81 H new ATOM 0 HD22 LEU A 26 3.304 -10.478 3.877 1.00 0.81 H new ATOM 0 HD23 LEU A 26 3.457 -12.072 3.101 1.00 0.81 H new ATOM 405 N SER A 27 1.174 -12.168 0.425 1.00 0.26 N ATOM 406 CA SER A 27 0.223 -13.252 0.814 1.00 0.30 C ATOM 407 C SER A 27 -0.271 -14.032 -0.412 1.00 0.29 C ATOM 408 O SER A 27 -0.698 -15.163 -0.298 1.00 0.40 O ATOM 409 CB SER A 27 -0.940 -12.508 1.451 1.00 0.33 C ATOM 410 OG SER A 27 -1.484 -13.289 2.509 1.00 0.47 O ATOM 0 H SER A 27 0.732 -11.297 0.130 1.00 0.26 H new ATOM 0 HA SER A 27 0.688 -13.983 1.476 1.00 0.30 H new ATOM 0 HB2 SER A 27 -0.603 -11.544 1.833 1.00 0.33 H new ATOM 0 HB3 SER A 27 -1.707 -12.304 0.704 1.00 0.33 H new ATOM 0 HG SER A 27 -2.232 -12.808 2.920 1.00 0.47 H new ATOM 416 N SER A 28 -0.238 -13.435 -1.580 1.00 0.23 N ATOM 417 CA SER A 28 -0.730 -14.152 -2.795 1.00 0.30 C ATOM 418 C SER A 28 0.441 -14.524 -3.713 1.00 0.32 C ATOM 419 O SER A 28 0.758 -15.685 -3.882 1.00 0.37 O ATOM 420 CB SER A 28 -1.677 -13.162 -3.471 1.00 0.33 C ATOM 421 OG SER A 28 -2.820 -13.860 -3.950 1.00 0.44 O ATOM 0 H SER A 28 0.106 -12.489 -1.742 1.00 0.23 H new ATOM 0 HA SER A 28 -1.231 -15.090 -2.554 1.00 0.30 H new ATOM 0 HB2 SER A 28 -1.978 -12.388 -2.765 1.00 0.33 H new ATOM 0 HB3 SER A 28 -1.170 -12.661 -4.296 1.00 0.33 H new ATOM 0 HG SER A 28 -3.431 -13.228 -4.383 1.00 0.44 H new ATOM 427 N SER A 29 1.102 -13.555 -4.292 1.00 0.32 N ATOM 428 CA SER A 29 2.265 -13.868 -5.182 1.00 0.39 C ATOM 429 C SER A 29 3.550 -13.966 -4.345 1.00 0.36 C ATOM 430 O SER A 29 4.552 -13.342 -4.652 1.00 0.42 O ATOM 431 CB SER A 29 2.339 -12.701 -6.173 1.00 0.45 C ATOM 432 OG SER A 29 3.535 -12.806 -6.942 1.00 0.52 O ATOM 0 H SER A 29 0.889 -12.563 -4.189 1.00 0.32 H new ATOM 0 HA SER A 29 2.152 -14.821 -5.699 1.00 0.39 H new ATOM 0 HB2 SER A 29 1.469 -12.712 -6.830 1.00 0.45 H new ATOM 0 HB3 SER A 29 2.321 -11.752 -5.636 1.00 0.45 H new ATOM 0 HG SER A 29 4.311 -12.778 -6.345 1.00 0.52 H new ATOM 438 N GLY A 30 3.525 -14.750 -3.294 1.00 0.33 N ATOM 439 CA GLY A 30 4.736 -14.896 -2.430 1.00 0.35 C ATOM 440 C GLY A 30 4.504 -15.978 -1.368 1.00 0.32 C ATOM 441 O GLY A 30 5.052 -17.058 -1.449 1.00 0.42 O ATOM 0 H GLY A 30 2.716 -15.296 -2.998 1.00 0.33 H new ATOM 0 HA2 GLY A 30 5.599 -15.157 -3.043 1.00 0.35 H new ATOM 0 HA3 GLY A 30 4.964 -13.946 -1.947 1.00 0.35 H new ATOM 445 N GLY A 31 3.702 -15.693 -0.370 1.00 0.31 N ATOM 446 CA GLY A 31 3.446 -16.706 0.706 1.00 0.42 C ATOM 447 C GLY A 31 2.056 -17.319 0.535 1.00 0.39 C ATOM 448 O GLY A 31 1.131 -16.979 1.247 1.00 0.52 O ATOM 0 H GLY A 31 3.214 -14.805 -0.253 1.00 0.31 H new ATOM 0 HA2 GLY A 31 4.204 -17.489 0.666 1.00 0.42 H new ATOM 0 HA3 GLY A 31 3.525 -16.235 1.686 1.00 0.42 H new ATOM 452 N GLN A 32 1.902 -18.224 -0.398 1.00 0.39 N ATOM 453 CA GLN A 32 0.566 -18.867 -0.610 1.00 0.51 C ATOM 454 C GLN A 32 0.348 -20.014 0.390 1.00 0.58 C ATOM 455 O GLN A 32 -0.760 -20.244 0.839 1.00 0.66 O ATOM 456 CB GLN A 32 0.605 -19.405 -2.044 1.00 0.67 C ATOM 457 CG GLN A 32 -0.788 -19.909 -2.438 1.00 0.93 C ATOM 458 CD GLN A 32 -0.664 -21.223 -3.207 1.00 1.13 C ATOM 459 OE1 GLN A 32 -0.847 -21.260 -4.405 1.00 1.36 O ATOM 460 NE2 GLN A 32 -0.363 -22.316 -2.568 1.00 1.13 N ATOM 0 H GLN A 32 2.641 -18.546 -1.022 1.00 0.39 H new ATOM 0 HA GLN A 32 -0.252 -18.163 -0.458 1.00 0.51 H new ATOM 0 HB2 GLN A 32 0.927 -18.621 -2.729 1.00 0.67 H new ATOM 0 HB3 GLN A 32 1.331 -20.214 -2.121 1.00 0.67 H new ATOM 0 HG2 GLN A 32 -1.398 -20.055 -1.546 1.00 0.93 H new ATOM 0 HG3 GLN A 32 -1.294 -19.164 -3.052 1.00 0.93 H new ATOM 0 HE21 GLN A 32 -0.208 -22.291 -1.560 1.00 1.13 H new ATOM 0 HE22 GLN A 32 -0.282 -23.197 -3.075 1.00 1.13 H new ATOM 469 N GLU A 33 1.397 -20.730 0.733 1.00 0.62 N ATOM 470 CA GLU A 33 1.280 -21.872 1.701 1.00 0.74 C ATOM 471 C GLU A 33 0.246 -22.909 1.209 1.00 0.86 C ATOM 472 O GLU A 33 -0.455 -23.470 2.038 1.00 0.96 O ATOM 473 CB GLU A 33 0.846 -21.234 3.034 1.00 0.77 C ATOM 474 CG GLU A 33 1.859 -20.157 3.464 1.00 0.73 C ATOM 475 CD GLU A 33 3.273 -20.744 3.507 1.00 0.75 C ATOM 476 OE1 GLU A 33 3.596 -21.396 4.487 1.00 0.83 O ATOM 477 OE2 GLU A 33 4.012 -20.520 2.562 1.00 0.78 O ATOM 478 OXT GLU A 33 0.183 -23.135 0.007 1.00 0.90 O ATOM 0 H GLU A 33 2.340 -20.569 0.379 1.00 0.62 H new ATOM 0 HA GLU A 33 2.220 -22.414 1.806 1.00 0.74 H new ATOM 0 HB2 GLU A 33 -0.144 -20.790 2.928 1.00 0.77 H new ATOM 0 HB3 GLU A 33 0.771 -22.001 3.805 1.00 0.77 H new ATOM 0 HG2 GLU A 33 1.827 -19.319 2.768 1.00 0.73 H new ATOM 0 HG3 GLU A 33 1.590 -19.766 4.445 1.00 0.73 H new TER 485 GLU A 33