USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 146 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 VAL N :NH3+ -161:sc= -0.0806 (180deg=-0.679) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -152:sc= 1.2 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.036) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -1.014 -0.232 0.797 1.00 62.10 N ATOM 2 CA VAL A 1 -0.259 0.012 -0.426 1.00 52.24 C ATOM 3 C VAL A 1 -0.024 -1.283 -1.195 1.00 30.30 C ATOM 4 O VAL A 1 -0.130 -1.318 -2.421 1.00 73.41 O ATOM 5 CB VAL A 1 1.100 0.672 -0.125 1.00 72.44 C ATOM 6 CG1 VAL A 1 1.849 0.964 -1.416 1.00 63.13 C ATOM 7 CG2 VAL A 1 0.906 1.943 0.688 1.00 63.41 C ATOM 0 H1 VAL A 1 -1.434 0.659 1.129 1.00 62.10 H new ATOM 0 H2 VAL A 1 -1.769 -0.921 0.607 1.00 62.10 H new ATOM 0 H3 VAL A 1 -0.378 -0.609 1.528 1.00 62.10 H new ATOM 0 HA VAL A 1 -0.856 0.690 -1.036 1.00 52.24 H new ATOM 0 HB VAL A 1 1.699 -0.022 0.465 1.00 72.44 H new ATOM 0 HG11 VAL A 1 2.807 1.430 -1.184 1.00 63.13 H new ATOM 0 HG12 VAL A 1 2.020 0.033 -1.956 1.00 63.13 H new ATOM 0 HG13 VAL A 1 1.258 1.639 -2.035 1.00 63.13 H new ATOM 0 HG21 VAL A 1 1.876 2.396 0.892 1.00 63.41 H new ATOM 0 HG22 VAL A 1 0.289 2.644 0.126 1.00 63.41 H new ATOM 0 HG23 VAL A 1 0.414 1.701 1.630 1.00 63.41 H new ATOM 17 N PHE A 2 0.296 -2.347 -0.466 1.00 72.41 N ATOM 18 CA PHE A 2 0.547 -3.647 -1.079 1.00 51.52 C ATOM 19 C PHE A 2 -0.695 -4.154 -1.806 1.00 71.00 C ATOM 20 O PHE A 2 -0.603 -4.709 -2.901 1.00 14.14 O ATOM 21 CB PHE A 2 0.980 -4.660 -0.018 1.00 1.12 C ATOM 22 CG PHE A 2 2.450 -4.969 -0.048 1.00 52.43 C ATOM 23 CD1 PHE A 2 3.383 -3.992 0.260 1.00 51.23 C ATOM 24 CD2 PHE A 2 2.898 -6.236 -0.385 1.00 41.54 C ATOM 25 CE1 PHE A 2 4.736 -4.273 0.233 1.00 40.50 C ATOM 26 CE2 PHE A 2 4.250 -6.522 -0.413 1.00 72.34 C ATOM 27 CZ PHE A 2 5.170 -5.539 -0.105 1.00 71.31 C ATOM 0 H PHE A 2 0.388 -2.335 0.550 1.00 72.41 H new ATOM 0 HA PHE A 2 1.350 -3.529 -1.807 1.00 51.52 H new ATOM 0 HB2 PHE A 2 0.718 -4.276 0.968 1.00 1.12 H new ATOM 0 HB3 PHE A 2 0.420 -5.584 -0.160 1.00 1.12 H new ATOM 0 HD1 PHE A 2 3.049 -2.999 0.524 1.00 51.23 H new ATOM 0 HD2 PHE A 2 2.183 -7.008 -0.628 1.00 41.54 H new ATOM 0 HE1 PHE A 2 5.453 -3.503 0.476 1.00 40.50 H new ATOM 0 HE2 PHE A 2 4.587 -7.514 -0.676 1.00 72.34 H new ATOM 0 HZ PHE A 2 6.227 -5.760 -0.129 1.00 71.31 H new ATOM 37 N ALA A 3 -1.856 -3.960 -1.188 1.00 44.22 N ATOM 38 CA ALA A 3 -3.116 -4.396 -1.776 1.00 13.12 C ATOM 39 C ALA A 3 -3.334 -3.758 -3.144 1.00 11.04 C ATOM 40 O ALA A 3 -3.637 -4.446 -4.119 1.00 15.54 O ATOM 41 CB ALA A 3 -4.274 -4.065 -0.846 1.00 54.33 C ATOM 0 H ALA A 3 -1.949 -3.504 -0.281 1.00 44.22 H new ATOM 0 HA ALA A 3 -3.071 -5.477 -1.912 1.00 13.12 H new ATOM 0 HB1 ALA A 3 -5.209 -4.396 -1.297 1.00 54.33 H new ATOM 0 HB2 ALA A 3 -4.131 -4.573 0.108 1.00 54.33 H new ATOM 0 HB3 ALA A 3 -4.312 -2.988 -0.681 1.00 54.33 H new ATOM 47 N SER A 4 -3.178 -2.440 -3.208 1.00 51.42 N ATOM 48 CA SER A 4 -3.362 -1.708 -4.456 1.00 74.32 C ATOM 49 C SER A 4 -2.310 -2.113 -5.484 1.00 23.23 C ATOM 50 O SER A 4 -2.607 -2.262 -6.670 1.00 14.34 O ATOM 51 CB SER A 4 -3.292 -0.201 -4.204 1.00 2.01 C ATOM 52 OG SER A 4 -3.594 0.528 -5.381 1.00 34.10 O ATOM 0 H SER A 4 -2.925 -1.857 -2.410 1.00 51.42 H new ATOM 0 HA SER A 4 -4.346 -1.957 -4.852 1.00 74.32 H new ATOM 0 HB2 SER A 4 -3.992 0.072 -3.414 1.00 2.01 H new ATOM 0 HB3 SER A 4 -2.295 0.066 -3.853 1.00 2.01 H new ATOM 0 HG SER A 4 -3.544 1.488 -5.193 1.00 34.10 H new ATOM 58 N LEU A 5 -1.077 -2.290 -5.020 1.00 74.22 N ATOM 59 CA LEU A 5 0.022 -2.678 -5.898 1.00 34.24 C ATOM 60 C LEU A 5 -0.135 -4.123 -6.360 1.00 71.14 C ATOM 61 O LEU A 5 -0.835 -4.926 -5.743 1.00 25.24 O ATOM 62 CB LEU A 5 1.360 -2.503 -5.178 1.00 64.45 C ATOM 63 CG LEU A 5 1.950 -1.093 -5.191 1.00 51.41 C ATOM 64 CD1 LEU A 5 3.184 -1.022 -4.306 1.00 4.12 C ATOM 65 CD2 LEU A 5 2.286 -0.668 -6.613 1.00 42.22 C ATOM 0 H LEU A 5 -0.814 -2.171 -4.042 1.00 74.22 H new ATOM 0 HA LEU A 5 0.001 -2.031 -6.775 1.00 34.24 H new ATOM 0 HB2 LEU A 5 1.235 -2.813 -4.141 1.00 64.45 H new ATOM 0 HB3 LEU A 5 2.084 -3.182 -5.629 1.00 64.45 H new ATOM 0 HG LEU A 5 1.204 -0.405 -4.794 1.00 51.41 H new ATOM 0 HD11 LEU A 5 3.590 -0.011 -4.328 1.00 4.12 H new ATOM 0 HD12 LEU A 5 2.913 -1.282 -3.283 1.00 4.12 H new ATOM 0 HD13 LEU A 5 3.935 -1.722 -4.672 1.00 4.12 H new ATOM 0 HD21 LEU A 5 2.705 0.338 -6.603 1.00 42.22 H new ATOM 0 HD22 LEU A 5 3.014 -1.360 -7.037 1.00 42.22 H new ATOM 0 HD23 LEU A 5 1.380 -0.678 -7.219 1.00 42.22 H new ATOM 77 N PRO A 6 0.532 -4.464 -7.473 1.00 24.23 N ATOM 78 CA PRO A 6 0.485 -5.814 -8.042 1.00 22.45 C ATOM 79 C PRO A 6 1.214 -6.835 -7.174 1.00 13.23 C ATOM 80 O PRO A 6 1.111 -8.040 -7.397 1.00 60.21 O ATOM 81 CB PRO A 6 1.193 -5.656 -9.389 1.00 61.35 C ATOM 82 CG PRO A 6 2.095 -4.484 -9.209 1.00 31.43 C ATOM 83 CD PRO A 6 1.385 -3.558 -8.260 1.00 60.13 C ATOM 0 HA PRO A 6 -0.536 -6.187 -8.123 1.00 22.45 H new ATOM 0 HB2 PRO A 6 1.756 -6.553 -9.648 1.00 61.35 H new ATOM 0 HB3 PRO A 6 0.478 -5.485 -10.194 1.00 61.35 H new ATOM 0 HG2 PRO A 6 3.060 -4.792 -8.805 1.00 31.43 H new ATOM 0 HG3 PRO A 6 2.291 -3.992 -10.162 1.00 31.43 H new ATOM 0 HD2 PRO A 6 2.087 -3.016 -7.627 1.00 60.13 H new ATOM 0 HD3 PRO A 6 0.795 -2.812 -8.792 1.00 60.13 H new ATOM 91 N GLY A 7 1.950 -6.343 -6.182 1.00 21.23 N ATOM 92 CA GLY A 7 2.685 -7.227 -5.295 1.00 12.50 C ATOM 93 C GLY A 7 1.801 -8.287 -4.670 1.00 74.54 C ATOM 94 O GLY A 7 0.584 -8.283 -4.863 1.00 3.04 O ATOM 0 H GLY A 7 2.051 -5.349 -5.977 1.00 21.23 H new ATOM 0 HA2 GLY A 7 3.488 -7.710 -5.852 1.00 12.50 H new ATOM 0 HA3 GLY A 7 3.154 -6.638 -4.507 1.00 12.50 H new ATOM 98 N ILE A 8 2.412 -9.200 -3.922 1.00 50.34 N ATOM 99 CA ILE A 8 1.672 -10.272 -3.269 1.00 12.45 C ATOM 100 C ILE A 8 0.627 -9.712 -2.309 1.00 31.30 C ATOM 101 O ILE A 8 0.407 -8.502 -2.251 1.00 62.15 O ATOM 102 CB ILE A 8 2.612 -11.214 -2.494 1.00 10.34 C ATOM 103 CG1 ILE A 8 3.207 -10.493 -1.282 1.00 40.33 C ATOM 104 CG2 ILE A 8 3.716 -11.728 -3.405 1.00 73.15 C ATOM 105 CD1 ILE A 8 4.192 -11.335 -0.502 1.00 10.52 C ATOM 0 H ILE A 8 3.418 -9.218 -3.753 1.00 50.34 H new ATOM 0 HA ILE A 8 1.173 -10.837 -4.057 1.00 12.45 H new ATOM 0 HB ILE A 8 2.034 -12.067 -2.138 1.00 10.34 H new ATOM 0 HG12 ILE A 8 3.705 -9.584 -1.619 1.00 40.33 H new ATOM 0 HG13 ILE A 8 2.398 -10.186 -0.619 1.00 40.33 H new ATOM 0 HG21 ILE A 8 4.372 -12.392 -2.843 1.00 73.15 H new ATOM 0 HG22 ILE A 8 3.275 -12.274 -4.239 1.00 73.15 H new ATOM 0 HG23 ILE A 8 4.293 -10.886 -3.787 1.00 73.15 H new ATOM 0 HD11 ILE A 8 4.573 -10.761 0.342 1.00 10.52 H new ATOM 0 HD12 ILE A 8 3.693 -12.232 -0.135 1.00 10.52 H new ATOM 0 HD13 ILE A 8 5.020 -11.620 -1.150 1.00 10.52 H new ATOM 117 N ILE A 9 -0.013 -10.601 -1.556 1.00 51.14 N ATOM 118 CA ILE A 9 -1.033 -10.196 -0.597 1.00 3.50 C ATOM 119 C ILE A 9 -0.806 -10.856 0.759 1.00 62.25 C ATOM 120 O ILE A 9 -1.615 -10.712 1.675 1.00 74.12 O ATOM 121 CB ILE A 9 -2.447 -10.546 -1.096 1.00 62.52 C ATOM 122 CG1 ILE A 9 -2.787 -11.998 -0.753 1.00 63.31 C ATOM 123 CG2 ILE A 9 -2.552 -10.312 -2.596 1.00 34.13 C ATOM 124 CD1 ILE A 9 -1.773 -12.995 -1.270 1.00 43.32 C ATOM 0 H ILE A 9 0.157 -11.606 -1.592 1.00 51.14 H new ATOM 0 HA ILE A 9 -0.953 -9.114 -0.490 1.00 3.50 H new ATOM 0 HB ILE A 9 -3.165 -9.896 -0.595 1.00 62.52 H new ATOM 0 HG12 ILE A 9 -2.864 -12.099 0.330 1.00 63.31 H new ATOM 0 HG13 ILE A 9 -3.766 -12.241 -1.166 1.00 63.31 H new ATOM 0 HG21 ILE A 9 -3.557 -10.564 -2.934 1.00 34.13 H new ATOM 0 HG22 ILE A 9 -2.347 -9.264 -2.816 1.00 34.13 H new ATOM 0 HG23 ILE A 9 -1.827 -10.940 -3.114 1.00 34.13 H new ATOM 0 HD11 ILE A 9 -2.079 -14.003 -0.990 1.00 43.32 H new ATOM 0 HD12 ILE A 9 -1.713 -12.923 -2.356 1.00 43.32 H new ATOM 0 HD13 ILE A 9 -0.796 -12.778 -0.837 1.00 43.32 H new ATOM 136 N PHE A 10 0.302 -11.580 0.880 1.00 61.03 N ATOM 137 CA PHE A 10 0.637 -12.263 2.124 1.00 50.20 C ATOM 138 C PHE A 10 0.904 -11.258 3.241 1.00 54.11 C ATOM 139 O PHE A 10 0.482 -11.453 4.382 1.00 42.34 O ATOM 140 CB PHE A 10 1.861 -13.159 1.925 1.00 4.54 C ATOM 141 CG PHE A 10 1.659 -14.230 0.893 1.00 60.14 C ATOM 142 CD1 PHE A 10 0.436 -14.871 0.770 1.00 5.32 C ATOM 143 CD2 PHE A 10 2.691 -14.597 0.044 1.00 40.41 C ATOM 144 CE1 PHE A 10 0.248 -15.858 -0.179 1.00 10.42 C ATOM 145 CE2 PHE A 10 2.508 -15.583 -0.907 1.00 43.44 C ATOM 146 CZ PHE A 10 1.285 -16.213 -1.019 1.00 73.15 C ATOM 0 H PHE A 10 0.983 -11.709 0.132 1.00 61.03 H new ATOM 0 HA PHE A 10 -0.214 -12.881 2.411 1.00 50.20 H new ATOM 0 HB2 PHE A 10 2.710 -12.541 1.634 1.00 4.54 H new ATOM 0 HB3 PHE A 10 2.118 -13.626 2.876 1.00 4.54 H new ATOM 0 HD1 PHE A 10 -0.379 -14.596 1.423 1.00 5.32 H new ATOM 0 HD2 PHE A 10 3.650 -14.107 0.126 1.00 40.41 H new ATOM 0 HE1 PHE A 10 -0.709 -16.351 -0.264 1.00 10.42 H new ATOM 0 HE2 PHE A 10 3.321 -15.860 -1.562 1.00 43.44 H new ATOM 0 HZ PHE A 10 1.139 -16.983 -1.763 1.00 73.15 H new ATOM 156 N THR A 11 1.608 -10.181 2.905 1.00 74.42 N ATOM 157 CA THR A 11 1.933 -9.146 3.878 1.00 71.31 C ATOM 158 C THR A 11 0.675 -8.443 4.374 1.00 73.11 C ATOM 159 O THR A 11 0.464 -8.304 5.579 1.00 43.51 O ATOM 160 CB THR A 11 2.893 -8.098 3.284 1.00 73.33 C ATOM 161 OG1 THR A 11 2.264 -7.425 2.187 1.00 5.43 O ATOM 162 CG2 THR A 11 4.183 -8.752 2.812 1.00 53.22 C ATOM 0 H THR A 11 1.964 -10.003 1.966 1.00 74.42 H new ATOM 0 HA THR A 11 2.422 -9.643 4.716 1.00 71.31 H new ATOM 0 HB THR A 11 3.135 -7.375 4.063 1.00 73.33 H new ATOM 0 HG1 THR A 11 2.948 -7.117 1.556 1.00 5.43 H new ATOM 0 HG21 THR A 11 4.845 -7.992 2.396 1.00 53.22 H new ATOM 0 HG22 THR A 11 4.673 -9.239 3.655 1.00 53.22 H new ATOM 0 HG23 THR A 11 3.956 -9.494 2.046 1.00 53.22 H new ATOM 170 N ARG A 12 -0.159 -8.002 3.438 1.00 74.52 N ATOM 171 CA ARG A 12 -1.397 -7.313 3.781 1.00 54.03 C ATOM 172 C ARG A 12 -2.356 -8.248 4.512 1.00 21.11 C ATOM 173 O ARG A 12 -3.026 -7.846 5.463 1.00 20.43 O ATOM 174 CB ARG A 12 -2.067 -6.764 2.519 1.00 24.13 C ATOM 175 CG ARG A 12 -2.435 -7.838 1.509 1.00 44.04 C ATOM 176 CD ARG A 12 -2.922 -7.230 0.203 1.00 60.24 C ATOM 177 NE ARG A 12 -4.279 -7.658 -0.127 1.00 42.14 N ATOM 178 CZ ARG A 12 -5.370 -7.107 0.392 1.00 0.33 C ATOM 179 NH1 ARG A 12 -5.264 -6.111 1.261 1.00 11.03 N ATOM 180 NH2 ARG A 12 -6.570 -7.551 0.042 1.00 33.14 N ATOM 0 H ARG A 12 0.000 -8.110 2.436 1.00 74.52 H new ATOM 0 HA ARG A 12 -1.149 -6.484 4.444 1.00 54.03 H new ATOM 0 HB2 ARG A 12 -2.968 -6.220 2.803 1.00 24.13 H new ATOM 0 HB3 ARG A 12 -1.398 -6.046 2.045 1.00 24.13 H new ATOM 0 HG2 ARG A 12 -1.568 -8.470 1.316 1.00 44.04 H new ATOM 0 HG3 ARG A 12 -3.212 -8.480 1.925 1.00 44.04 H new ATOM 0 HD2 ARG A 12 -2.892 -6.143 0.276 1.00 60.24 H new ATOM 0 HD3 ARG A 12 -2.246 -7.514 -0.604 1.00 60.24 H new ATOM 0 HE ARG A 12 -4.395 -8.422 -0.793 1.00 42.14 H new ATOM 0 HH11 ARG A 12 -4.343 -5.767 1.532 1.00 11.03 H new ATOM 0 HH12 ARG A 12 -6.103 -5.689 1.658 1.00 11.03 H new ATOM 0 HH21 ARG A 12 -6.655 -8.317 -0.627 1.00 33.14 H new ATOM 0 HH22 ARG A 12 -7.407 -7.127 0.441 1.00 33.14 H new ATOM 194 N SER A 13 -2.416 -9.497 4.061 1.00 42.01 N ATOM 195 CA SER A 13 -3.295 -10.488 4.669 1.00 33.23 C ATOM 196 C SER A 13 -2.897 -10.751 6.119 1.00 54.24 C ATOM 197 O SER A 13 -3.753 -10.899 6.991 1.00 52.15 O ATOM 198 CB SER A 13 -3.255 -11.794 3.873 1.00 51.10 C ATOM 199 OG SER A 13 -4.162 -12.744 4.405 1.00 25.25 O ATOM 0 H SER A 13 -1.866 -9.846 3.276 1.00 42.01 H new ATOM 0 HA SER A 13 -4.311 -10.093 4.655 1.00 33.23 H new ATOM 0 HB2 SER A 13 -3.502 -11.595 2.830 1.00 51.10 H new ATOM 0 HB3 SER A 13 -2.245 -12.203 3.889 1.00 51.10 H new ATOM 0 HG SER A 13 -4.118 -13.569 3.878 1.00 25.25 H new ATOM 205 N GLN A 14 -1.593 -10.807 6.367 1.00 41.04 N ATOM 206 CA GLN A 14 -1.081 -11.052 7.710 1.00 60.44 C ATOM 207 C GLN A 14 -1.616 -10.017 8.694 1.00 62.14 C ATOM 208 O GLN A 14 -2.055 -10.358 9.792 1.00 5.45 O ATOM 209 CB GLN A 14 0.448 -11.029 7.707 1.00 5.05 C ATOM 210 CG GLN A 14 1.067 -11.560 8.991 1.00 51.13 C ATOM 211 CD GLN A 14 2.469 -12.098 8.784 1.00 71.03 C ATOM 212 OE1 GLN A 14 2.674 -13.060 8.043 1.00 20.10 O ATOM 213 NE2 GLN A 14 3.444 -11.478 9.439 1.00 72.53 N ATOM 0 H GLN A 14 -0.872 -10.686 5.656 1.00 41.04 H new ATOM 0 HA GLN A 14 -1.422 -12.037 8.028 1.00 60.44 H new ATOM 0 HB2 GLN A 14 0.810 -11.621 6.867 1.00 5.05 H new ATOM 0 HB3 GLN A 14 0.787 -10.006 7.546 1.00 5.05 H new ATOM 0 HG2 GLN A 14 1.094 -10.763 9.734 1.00 51.13 H new ATOM 0 HG3 GLN A 14 0.435 -12.351 9.395 1.00 51.13 H new ATOM 0 HE21 GLN A 14 3.229 -10.685 10.043 1.00 72.53 H new ATOM 0 HE22 GLN A 14 4.408 -11.795 9.338 1.00 72.53 H new ATOM 222 N LYS A 15 -1.576 -8.751 8.292 1.00 31.15 N ATOM 223 CA LYS A 15 -2.057 -7.665 9.138 1.00 52.34 C ATOM 224 C LYS A 15 -3.557 -7.792 9.386 1.00 41.32 C ATOM 225 O LYS A 15 -4.017 -7.695 10.523 1.00 23.20 O ATOM 226 CB LYS A 15 -1.749 -6.313 8.490 1.00 14.42 C ATOM 227 CG LYS A 15 -0.272 -6.093 8.213 1.00 32.13 C ATOM 228 CD LYS A 15 -0.058 -5.201 7.002 1.00 74.33 C ATOM 229 CE LYS A 15 0.075 -3.740 7.402 1.00 52.01 C ATOM 230 NZ LYS A 15 1.475 -3.391 7.770 1.00 70.12 N ATOM 0 H LYS A 15 -1.216 -8.452 7.386 1.00 31.15 H new ATOM 0 HA LYS A 15 -1.542 -7.728 10.096 1.00 52.34 H new ATOM 0 HB2 LYS A 15 -2.301 -6.234 7.554 1.00 14.42 H new ATOM 0 HB3 LYS A 15 -2.110 -5.517 9.141 1.00 14.42 H new ATOM 0 HG2 LYS A 15 0.199 -5.642 9.086 1.00 32.13 H new ATOM 0 HG3 LYS A 15 0.215 -7.054 8.049 1.00 32.13 H new ATOM 0 HD2 LYS A 15 0.840 -5.517 6.470 1.00 74.33 H new ATOM 0 HD3 LYS A 15 -0.894 -5.316 6.312 1.00 74.33 H new ATOM 0 HE2 LYS A 15 -0.252 -3.107 6.578 1.00 52.01 H new ATOM 0 HE3 LYS A 15 -0.584 -3.533 8.245 1.00 52.01 H new ATOM 0 HZ1 LYS A 15 1.524 -2.387 8.036 1.00 70.12 H new ATOM 0 HZ2 LYS A 15 1.779 -3.978 8.573 1.00 70.12 H new ATOM 0 HZ3 LYS A 15 2.101 -3.564 6.958 1.00 70.12 H new ATOM 244 N GLU A 16 -4.313 -8.010 8.314 1.00 11.15 N ATOM 245 CA GLU A 16 -5.761 -8.151 8.418 1.00 2.20 C ATOM 246 C GLU A 16 -6.374 -6.952 9.136 1.00 30.24 C ATOM 247 O GLU A 16 -7.317 -7.096 9.914 1.00 64.12 O ATOM 248 CB GLU A 16 -6.118 -9.441 9.159 1.00 53.10 C ATOM 249 CG GLU A 16 -7.314 -10.170 8.570 1.00 51.14 C ATOM 250 CD GLU A 16 -7.631 -11.459 9.303 1.00 62.04 C ATOM 251 OE1 GLU A 16 -6.835 -12.415 9.193 1.00 75.31 O ATOM 252 OE2 GLU A 16 -8.675 -11.511 9.986 1.00 4.24 O ATOM 0 H GLU A 16 -3.948 -8.093 7.365 1.00 11.15 H new ATOM 0 HA GLU A 16 -6.170 -8.196 7.409 1.00 2.20 H new ATOM 0 HB2 GLU A 16 -5.255 -10.107 9.148 1.00 53.10 H new ATOM 0 HB3 GLU A 16 -6.325 -9.205 10.203 1.00 53.10 H new ATOM 0 HG2 GLU A 16 -8.185 -9.515 8.601 1.00 51.14 H new ATOM 0 HG3 GLU A 16 -7.119 -10.392 7.521 1.00 51.14 H new ATOM 259 N GLY A 17 -5.831 -5.768 8.870 1.00 65.20 N ATOM 260 CA GLY A 17 -6.336 -4.562 9.499 1.00 44.22 C ATOM 261 C GLY A 17 -7.357 -3.844 8.639 1.00 31.02 C ATOM 262 O GLY A 17 -8.417 -4.392 8.332 1.00 24.34 O ATOM 0 H GLY A 17 -5.050 -5.623 8.230 1.00 65.20 H new ATOM 0 HA2 GLY A 17 -6.788 -4.818 10.457 1.00 44.22 H new ATOM 0 HA3 GLY A 17 -5.504 -3.889 9.708 1.00 44.22 H new ATOM 266 N LEU A 18 -7.041 -2.614 8.250 1.00 1.23 N ATOM 267 CA LEU A 18 -7.940 -1.818 7.422 1.00 73.32 C ATOM 268 C LEU A 18 -8.334 -2.579 6.160 1.00 35.51 C ATOM 269 O LEU A 18 -9.405 -2.355 5.596 1.00 13.24 O ATOM 270 CB LEU A 18 -7.279 -0.492 7.045 1.00 2.50 C ATOM 271 CG LEU A 18 -6.275 -0.545 5.893 1.00 24.52 C ATOM 272 CD1 LEU A 18 -5.848 0.858 5.491 1.00 73.35 C ATOM 273 CD2 LEU A 18 -5.064 -1.382 6.280 1.00 61.31 C ATOM 0 H LEU A 18 -6.168 -2.146 8.495 1.00 1.23 H new ATOM 0 HA LEU A 18 -8.842 -1.616 8.000 1.00 73.32 H new ATOM 0 HB2 LEU A 18 -8.062 0.220 6.785 1.00 2.50 H new ATOM 0 HB3 LEU A 18 -6.771 -0.099 7.926 1.00 2.50 H new ATOM 0 HG LEU A 18 -6.759 -1.014 5.036 1.00 24.52 H new ATOM 0 HD11 LEU A 18 -5.133 0.800 4.670 1.00 73.35 H new ATOM 0 HD12 LEU A 18 -6.721 1.427 5.172 1.00 73.35 H new ATOM 0 HD13 LEU A 18 -5.383 1.355 6.342 1.00 73.35 H new ATOM 0 HD21 LEU A 18 -4.360 -1.409 5.449 1.00 61.31 H new ATOM 0 HD22 LEU A 18 -4.580 -0.941 7.151 1.00 61.31 H new ATOM 0 HD23 LEU A 18 -5.384 -2.397 6.518 1.00 61.31 H new TER 285 LEU A 18