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+ -163:sc= -0.101 (180deg=-0.609) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.112 K(o=-0.11,f=-3!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -0.740 0.273 -1.256 1.00 52.13 N ATOM 2 CA VAL A 1 0.199 0.379 -2.366 1.00 60.05 C ATOM 3 C VAL A 1 0.555 -0.997 -2.918 1.00 43.10 C ATOM 4 O VAL A 1 0.606 -1.197 -4.132 1.00 34.22 O ATOM 5 CB VAL A 1 1.492 1.100 -1.941 1.00 71.11 C ATOM 6 CG1 VAL A 1 2.450 1.217 -3.117 1.00 13.31 C ATOM 7 CG2 VAL A 1 1.172 2.471 -1.364 1.00 60.34 C ATOM 0 H1 VAL A 1 -1.184 1.198 -1.088 1.00 52.13 H new ATOM 0 H2 VAL A 1 -1.474 -0.426 -1.488 1.00 52.13 H new ATOM 0 H3 VAL A 1 -0.233 -0.028 -0.400 1.00 52.13 H new ATOM 0 HA VAL A 1 -0.295 0.963 -3.143 1.00 60.05 H new ATOM 0 HB VAL A 1 1.979 0.509 -1.165 1.00 71.11 H new ATOM 0 HG11 VAL A 1 3.358 1.729 -2.797 1.00 13.31 H new ATOM 0 HG12 VAL A 1 2.704 0.221 -3.480 1.00 13.31 H new ATOM 0 HG13 VAL A 1 1.976 1.785 -3.917 1.00 13.31 H new ATOM 0 HG21 VAL A 1 2.097 2.966 -1.069 1.00 60.34 H new ATOM 0 HG22 VAL A 1 0.662 3.073 -2.117 1.00 60.34 H new ATOM 0 HG23 VAL A 1 0.527 2.358 -0.493 1.00 60.34 H new ATOM 17 N PHE A 2 0.802 -1.943 -2.018 1.00 74.43 N ATOM 18 CA PHE A 2 1.154 -3.302 -2.414 1.00 51.25 C ATOM 19 C PHE A 2 0.055 -3.920 -3.274 1.00 31.02 C ATOM 20 O PHE A 2 0.333 -4.617 -4.249 1.00 41.12 O ATOM 21 CB PHE A 2 1.399 -4.169 -1.178 1.00 33.10 C ATOM 22 CG PHE A 2 2.851 -4.456 -0.925 1.00 61.42 C ATOM 23 CD1 PHE A 2 3.741 -3.425 -0.673 1.00 22.14 C ATOM 24 CD2 PHE A 2 3.326 -5.758 -0.941 1.00 4.12 C ATOM 25 CE1 PHE A 2 5.078 -3.686 -0.439 1.00 64.02 C ATOM 26 CE2 PHE A 2 4.662 -6.025 -0.708 1.00 2.13 C ATOM 27 CZ PHE A 2 5.540 -4.988 -0.458 1.00 15.31 C ATOM 0 H PHE A 2 0.765 -1.794 -1.010 1.00 74.43 H new ATOM 0 HA PHE A 2 2.070 -3.256 -3.004 1.00 51.25 H new ATOM 0 HB2 PHE A 2 0.978 -3.670 -0.305 1.00 33.10 H new ATOM 0 HB3 PHE A 2 0.865 -5.112 -1.294 1.00 33.10 H new ATOM 0 HD1 PHE A 2 3.386 -2.405 -0.659 1.00 22.14 H new ATOM 0 HD2 PHE A 2 2.645 -6.573 -1.138 1.00 4.12 H new ATOM 0 HE1 PHE A 2 5.761 -2.873 -0.241 1.00 64.02 H new ATOM 0 HE2 PHE A 2 5.019 -7.044 -0.721 1.00 2.13 H new ATOM 0 HZ PHE A 2 6.585 -5.195 -0.278 1.00 15.31 H new ATOM 37 N ALA A 3 -1.195 -3.660 -2.903 1.00 45.33 N ATOM 38 CA ALA A 3 -2.336 -4.189 -3.640 1.00 3.51 C ATOM 39 C ALA A 3 -2.261 -3.809 -5.115 1.00 1.42 C ATOM 40 O ALA A 3 -2.401 -4.660 -5.993 1.00 30.02 O ATOM 41 CB ALA A 3 -3.636 -3.688 -3.029 1.00 52.32 C ATOM 0 H ALA A 3 -1.443 -3.086 -2.097 1.00 45.33 H new ATOM 0 HA ALA A 3 -2.310 -5.276 -3.571 1.00 3.51 H new ATOM 0 HB1 ALA A 3 -4.480 -4.091 -3.589 1.00 52.32 H new ATOM 0 HB2 ALA A 3 -3.700 -4.015 -1.991 1.00 52.32 H new ATOM 0 HB3 ALA A 3 -3.661 -2.599 -3.068 1.00 52.32 H new ATOM 47 N SER A 4 -2.040 -2.525 -5.380 1.00 70.11 N ATOM 48 CA SER A 4 -1.951 -2.032 -6.749 1.00 53.25 C ATOM 49 C SER A 4 -0.740 -2.624 -7.463 1.00 23.21 C ATOM 50 O SER A 4 -0.810 -2.978 -8.641 1.00 23.34 O ATOM 51 CB SER A 4 -1.867 -0.504 -6.759 1.00 65.33 C ATOM 52 OG SER A 4 -2.047 0.008 -8.068 1.00 52.11 O ATOM 0 H SER A 4 -1.919 -1.808 -4.665 1.00 70.11 H new ATOM 0 HA SER A 4 -2.851 -2.343 -7.280 1.00 53.25 H new ATOM 0 HB2 SER A 4 -2.627 -0.091 -6.096 1.00 65.33 H new ATOM 0 HB3 SER A 4 -0.899 -0.187 -6.371 1.00 65.33 H new ATOM 0 HG SER A 4 -1.990 0.986 -8.047 1.00 52.11 H new ATOM 58 N LEU A 5 0.371 -2.729 -6.741 1.00 73.03 N ATOM 59 CA LEU A 5 1.599 -3.279 -7.304 1.00 5.43 C ATOM 60 C LEU A 5 1.378 -4.700 -7.812 1.00 11.34 C ATOM 61 O LEU A 5 0.440 -5.389 -7.411 1.00 72.21 O ATOM 62 CB LEU A 5 2.713 -3.267 -6.255 1.00 61.51 C ATOM 63 CG LEU A 5 3.469 -1.948 -6.092 1.00 73.14 C ATOM 64 CD1 LEU A 5 4.426 -2.023 -4.913 1.00 70.01 C ATOM 65 CD2 LEU A 5 4.220 -1.603 -7.370 1.00 54.51 C ATOM 0 H LEU A 5 0.446 -2.441 -5.765 1.00 73.03 H new ATOM 0 HA LEU A 5 1.895 -2.655 -8.147 1.00 5.43 H new ATOM 0 HB2 LEU A 5 2.280 -3.536 -5.291 1.00 61.51 H new ATOM 0 HB3 LEU A 5 3.432 -4.046 -6.509 1.00 61.51 H new ATOM 0 HG LEU A 5 2.744 -1.158 -5.895 1.00 73.14 H new ATOM 0 HD11 LEU A 5 4.955 -1.075 -4.813 1.00 70.01 H new ATOM 0 HD12 LEU A 5 3.864 -2.223 -4.001 1.00 70.01 H new ATOM 0 HD13 LEU A 5 5.146 -2.824 -5.079 1.00 70.01 H new ATOM 0 HD21 LEU A 5 4.752 -0.661 -7.236 1.00 54.51 H new ATOM 0 HD22 LEU A 5 4.934 -2.394 -7.597 1.00 54.51 H new ATOM 0 HD23 LEU A 5 3.512 -1.506 -8.193 1.00 54.51 H new ATOM 77 N PRO A 6 2.262 -5.151 -8.714 1.00 3.44 N ATOM 78 CA PRO A 6 2.186 -6.495 -9.294 1.00 10.33 C ATOM 79 C PRO A 6 2.518 -7.584 -8.279 1.00 54.30 C ATOM 80 O PRO A 6 2.326 -8.770 -8.542 1.00 63.13 O ATOM 81 CB PRO A 6 3.238 -6.462 -10.405 1.00 53.44 C ATOM 82 CG PRO A 6 4.209 -5.416 -9.977 1.00 73.01 C ATOM 83 CD PRO A 6 3.405 -4.383 -9.236 1.00 63.23 C ATOM 0 HA PRO A 6 1.182 -6.731 -9.646 1.00 10.33 H new ATOM 0 HB2 PRO A 6 3.724 -7.431 -10.518 1.00 53.44 H new ATOM 0 HB3 PRO A 6 2.790 -6.216 -11.368 1.00 53.44 H new ATOM 0 HG2 PRO A 6 4.983 -5.840 -9.338 1.00 73.01 H new ATOM 0 HG3 PRO A 6 4.712 -4.975 -10.837 1.00 73.01 H new ATOM 0 HD2 PRO A 6 3.982 -3.925 -8.433 1.00 63.23 H new ATOM 0 HD3 PRO A 6 3.081 -3.577 -9.895 1.00 63.23 H new ATOM 91 N GLY A 7 3.016 -7.172 -7.117 1.00 12.20 N ATOM 92 CA GLY A 7 3.366 -8.125 -6.080 1.00 74.12 C ATOM 93 C GLY A 7 2.151 -8.818 -5.496 1.00 73.42 C ATOM 94 O GLY A 7 1.227 -9.184 -6.224 1.00 12.42 O ATOM 0 H GLY A 7 3.183 -6.195 -6.875 1.00 12.20 H new ATOM 0 HA2 GLY A 7 4.044 -8.873 -6.492 1.00 74.12 H new ATOM 0 HA3 GLY A 7 3.904 -7.610 -5.284 1.00 74.12 H new ATOM 98 N ILE A 8 2.152 -9.002 -4.180 1.00 53.42 N ATOM 99 CA ILE A 8 1.041 -9.656 -3.500 1.00 24.43 C ATOM 100 C ILE A 8 0.372 -8.713 -2.507 1.00 11.45 C ATOM 101 O ILE A 8 0.775 -7.558 -2.363 1.00 64.14 O ATOM 102 CB ILE A 8 1.505 -10.922 -2.755 1.00 61.32 C ATOM 103 CG1 ILE A 8 2.580 -10.570 -1.725 1.00 45.35 C ATOM 104 CG2 ILE A 8 2.028 -11.956 -3.742 1.00 54.40 C ATOM 105 CD1 ILE A 8 3.984 -10.578 -2.290 1.00 53.12 C ATOM 0 H ILE A 8 2.910 -8.707 -3.564 1.00 53.42 H new ATOM 0 HA ILE A 8 0.322 -9.939 -4.269 1.00 24.43 H new ATOM 0 HB ILE A 8 0.651 -11.349 -2.229 1.00 61.32 H new ATOM 0 HG12 ILE A 8 2.368 -9.583 -1.314 1.00 45.35 H new ATOM 0 HG13 ILE A 8 2.526 -11.278 -0.898 1.00 45.35 H new ATOM 0 HG21 ILE A 8 2.352 -12.845 -3.200 1.00 54.40 H new ATOM 0 HG22 ILE A 8 1.236 -12.225 -4.441 1.00 54.40 H new ATOM 0 HG23 ILE A 8 2.871 -11.539 -4.293 1.00 54.40 H new ATOM 0 HD11 ILE A 8 4.694 -10.320 -1.504 1.00 53.12 H new ATOM 0 HD12 ILE A 8 4.215 -11.571 -2.676 1.00 53.12 H new ATOM 0 HD13 ILE A 8 4.055 -9.849 -3.097 1.00 53.12 H new ATOM 117 N ILE A 9 -0.651 -9.212 -1.822 1.00 34.11 N ATOM 118 CA ILE A 9 -1.375 -8.414 -0.840 1.00 21.33 C ATOM 119 C ILE A 9 -1.266 -9.026 0.553 1.00 1.30 C ATOM 120 O ILE A 9 -2.104 -8.776 1.420 1.00 70.13 O ATOM 121 CB ILE A 9 -2.863 -8.276 -1.212 1.00 62.04 C ATOM 122 CG1 ILE A 9 -3.528 -9.653 -1.265 1.00 10.14 C ATOM 123 CG2 ILE A 9 -3.010 -7.560 -2.546 1.00 53.44 C ATOM 124 CD1 ILE A 9 -4.308 -9.995 -0.014 1.00 61.05 C ATOM 0 H ILE A 9 -0.997 -10.165 -1.929 1.00 34.11 H new ATOM 0 HA ILE A 9 -0.917 -7.425 -0.838 1.00 21.33 H new ATOM 0 HB ILE A 9 -3.361 -7.682 -0.445 1.00 62.04 H new ATOM 0 HG12 ILE A 9 -4.199 -9.691 -2.124 1.00 10.14 H new ATOM 0 HG13 ILE A 9 -2.762 -10.412 -1.425 1.00 10.14 H new ATOM 0 HG21 ILE A 9 -4.067 -7.470 -2.796 1.00 53.44 H new ATOM 0 HG22 ILE A 9 -2.567 -6.566 -2.476 1.00 53.44 H new ATOM 0 HG23 ILE A 9 -2.501 -8.130 -3.323 1.00 53.44 H new ATOM 0 HD11 ILE A 9 -4.752 -10.985 -0.121 1.00 61.05 H new ATOM 0 HD12 ILE A 9 -3.638 -9.989 0.846 1.00 61.05 H new ATOM 0 HD13 ILE A 9 -5.097 -9.258 0.136 1.00 61.05 H new ATOM 136 N PHE A 10 -0.226 -9.827 0.762 1.00 55.12 N ATOM 137 CA PHE A 10 -0.007 -10.474 2.050 1.00 5.10 C ATOM 138 C PHE A 10 0.150 -9.438 3.159 1.00 10.13 C ATOM 139 O PHE A 10 -0.442 -9.565 4.232 1.00 4.20 O ATOM 140 CB PHE A 10 1.235 -11.366 1.991 1.00 21.22 C ATOM 141 CG PHE A 10 0.931 -12.794 1.638 1.00 50.04 C ATOM 142 CD1 PHE A 10 0.241 -13.102 0.476 1.00 63.00 C ATOM 143 CD2 PHE A 10 1.335 -13.828 2.466 1.00 2.05 C ATOM 144 CE1 PHE A 10 -0.040 -14.415 0.149 1.00 54.11 C ATOM 145 CE2 PHE A 10 1.057 -15.143 2.144 1.00 13.03 C ATOM 146 CZ PHE A 10 0.369 -15.437 0.983 1.00 11.33 C ATOM 0 H PHE A 10 0.478 -10.043 0.056 1.00 55.12 H new ATOM 0 HA PHE A 10 -0.879 -11.090 2.273 1.00 5.10 H new ATOM 0 HB2 PHE A 10 1.930 -10.959 1.257 1.00 21.22 H new ATOM 0 HB3 PHE A 10 1.739 -11.338 2.957 1.00 21.22 H new ATOM 0 HD1 PHE A 10 -0.080 -12.307 -0.181 1.00 63.00 H new ATOM 0 HD2 PHE A 10 1.874 -13.604 3.375 1.00 2.05 H new ATOM 0 HE1 PHE A 10 -0.579 -14.642 -0.759 1.00 54.11 H new ATOM 0 HE2 PHE A 10 1.377 -15.940 2.799 1.00 13.03 H new ATOM 0 HZ PHE A 10 0.151 -16.464 0.728 1.00 11.33 H new ATOM 156 N THR A 11 0.952 -8.412 2.894 1.00 42.44 N ATOM 157 CA THR A 11 1.189 -7.354 3.868 1.00 30.33 C ATOM 158 C THR A 11 -0.119 -6.704 4.303 1.00 55.02 C ATOM 159 O THR A 11 -0.308 -6.391 5.479 1.00 63.34 O ATOM 160 CB THR A 11 2.126 -6.269 3.304 1.00 74.41 C ATOM 161 OG1 THR A 11 2.258 -5.199 4.245 1.00 2.52 O ATOM 162 CG2 THR A 11 1.595 -5.729 1.985 1.00 54.13 C ATOM 0 H THR A 11 1.449 -8.291 2.012 1.00 42.44 H new ATOM 0 HA THR A 11 1.664 -7.820 4.731 1.00 30.33 H new ATOM 0 HB THR A 11 3.103 -6.719 3.127 1.00 74.41 H new ATOM 0 HG1 THR A 11 2.856 -4.514 3.880 1.00 2.52 H new ATOM 0 HG21 THR A 11 2.273 -4.964 1.606 1.00 54.13 H new ATOM 0 HG22 THR A 11 1.523 -6.541 1.262 1.00 54.13 H new ATOM 0 HG23 THR A 11 0.608 -5.294 2.141 1.00 54.13 H new ATOM 170 N ARG A 12 -1.021 -6.504 3.347 1.00 12.43 N ATOM 171 CA ARG A 12 -2.313 -5.890 3.632 1.00 4.31 C ATOM 172 C ARG A 12 -3.092 -6.713 4.653 1.00 13.45 C ATOM 173 O ARG A 12 -3.591 -6.179 5.645 1.00 70.45 O ATOM 174 CB ARG A 12 -3.128 -5.748 2.346 1.00 54.31 C ATOM 175 CG ARG A 12 -2.646 -4.627 1.439 1.00 22.41 C ATOM 176 CD ARG A 12 -3.794 -4.013 0.654 1.00 42.14 C ATOM 177 NE ARG A 12 -4.392 -4.966 -0.277 1.00 35.21 N ATOM 178 CZ ARG A 12 -5.612 -4.829 -0.786 1.00 22.51 C ATOM 179 NH1 ARG A 12 -6.358 -3.784 -0.457 1.00 21.14 N ATOM 180 NH2 ARG A 12 -6.087 -5.739 -1.627 1.00 21.43 N ATOM 0 H ARG A 12 -0.881 -6.758 2.369 1.00 12.43 H new ATOM 0 HA ARG A 12 -2.133 -4.900 4.051 1.00 4.31 H new ATOM 0 HB2 ARG A 12 -3.091 -6.689 1.797 1.00 54.31 H new ATOM 0 HB3 ARG A 12 -4.172 -5.571 2.605 1.00 54.31 H new ATOM 0 HG2 ARG A 12 -2.160 -3.857 2.038 1.00 22.41 H new ATOM 0 HG3 ARG A 12 -1.897 -5.013 0.748 1.00 22.41 H new ATOM 0 HD2 ARG A 12 -4.556 -3.656 1.346 1.00 42.14 H new ATOM 0 HD3 ARG A 12 -3.433 -3.145 0.102 1.00 42.14 H new ATOM 0 HE ARG A 12 -3.844 -5.781 -0.552 1.00 35.21 H new ATOM 0 HH11 ARG A 12 -5.996 -3.082 0.189 1.00 21.14 H new ATOM 0 HH12 ARG A 12 -7.294 -3.682 -0.849 1.00 21.14 H new ATOM 0 HH21 ARG A 12 -5.516 -6.544 -1.883 1.00 21.43 H new ATOM 0 HH22 ARG A 12 -7.023 -5.633 -2.017 1.00 21.43 H new ATOM 194 N SER A 13 -3.193 -8.014 4.404 1.00 34.20 N ATOM 195 CA SER A 13 -3.916 -8.910 5.299 1.00 30.23 C ATOM 196 C SER A 13 -3.283 -8.918 6.687 1.00 11.24 C ATOM 197 O SER A 13 -3.979 -8.831 7.698 1.00 34.34 O ATOM 198 CB SER A 13 -3.936 -10.329 4.728 1.00 71.32 C ATOM 199 OG SER A 13 -4.995 -11.088 5.285 1.00 72.42 O ATOM 0 H SER A 13 -2.783 -8.472 3.590 1.00 34.20 H new ATOM 0 HA SER A 13 -4.940 -8.547 5.387 1.00 30.23 H new ATOM 0 HB2 SER A 13 -4.046 -10.287 3.644 1.00 71.32 H new ATOM 0 HB3 SER A 13 -2.985 -10.820 4.933 1.00 71.32 H new ATOM 0 HG SER A 13 -4.987 -11.990 4.903 1.00 72.42 H new ATOM 205 N GLN A 14 -1.959 -9.022 6.726 1.00 3.14 N ATOM 206 CA GLN A 14 -1.231 -9.042 7.990 1.00 13.40 C ATOM 207 C GLN A 14 -1.534 -7.793 8.812 1.00 35.31 C ATOM 208 O GLN A 14 -1.776 -7.874 10.017 1.00 41.52 O ATOM 209 CB GLN A 14 0.273 -9.146 7.735 1.00 3.11 C ATOM 210 CG GLN A 14 0.757 -10.571 7.523 1.00 61.34 C ATOM 211 CD GLN A 14 2.078 -10.635 6.781 1.00 12.11 C ATOM 212 OE1 GLN A 14 2.540 -9.637 6.227 1.00 64.43 O ATOM 213 NE2 GLN A 14 2.693 -11.812 6.767 1.00 2.53 N ATOM 0 H GLN A 14 -1.368 -9.094 5.898 1.00 3.14 H new ATOM 0 HA GLN A 14 -1.558 -9.915 8.555 1.00 13.40 H new ATOM 0 HB2 GLN A 14 0.526 -8.551 6.858 1.00 3.11 H new ATOM 0 HB3 GLN A 14 0.807 -8.712 8.580 1.00 3.11 H new ATOM 0 HG2 GLN A 14 0.864 -11.062 8.490 1.00 61.34 H new ATOM 0 HG3 GLN A 14 0.004 -11.127 6.965 1.00 61.34 H new ATOM 0 HE21 GLN A 14 2.273 -12.612 7.240 1.00 2.53 H new ATOM 0 HE22 GLN A 14 3.585 -11.916 6.284 1.00 2.53 H new ATOM 222 N LYS A 15 -1.520 -6.639 8.154 1.00 61.44 N ATOM 223 CA LYS A 15 -1.794 -5.373 8.822 1.00 10.12 C ATOM 224 C LYS A 15 -3.192 -5.371 9.432 1.00 53.23 C ATOM 225 O LYS A 15 -3.382 -4.941 10.569 1.00 52.43 O ATOM 226 CB LYS A 15 -1.654 -4.211 7.836 1.00 74.23 C ATOM 227 CG LYS A 15 -1.625 -2.847 8.503 1.00 53.02 C ATOM 228 CD LYS A 15 -0.440 -2.711 9.444 1.00 62.54 C ATOM 229 CE LYS A 15 -0.039 -1.256 9.629 1.00 62.01 C ATOM 230 NZ LYS A 15 0.980 -1.094 10.703 1.00 41.23 N ATOM 0 H LYS A 15 -1.321 -6.555 7.157 1.00 61.44 H new ATOM 0 HA LYS A 15 -1.067 -5.250 9.624 1.00 10.12 H new ATOM 0 HB2 LYS A 15 -0.739 -4.343 7.259 1.00 74.23 H new ATOM 0 HB3 LYS A 15 -2.484 -4.243 7.130 1.00 74.23 H new ATOM 0 HG2 LYS A 15 -1.576 -2.069 7.741 1.00 53.02 H new ATOM 0 HG3 LYS A 15 -2.551 -2.692 9.058 1.00 53.02 H new ATOM 0 HD2 LYS A 15 -0.691 -3.146 10.411 1.00 62.54 H new ATOM 0 HD3 LYS A 15 0.405 -3.275 9.050 1.00 62.54 H new ATOM 0 HE2 LYS A 15 0.357 -0.866 8.691 1.00 62.01 H new ATOM 0 HE3 LYS A 15 -0.921 -0.664 9.873 1.00 62.01 H new ATOM 0 HZ1 LYS A 15 1.227 -0.088 10.798 1.00 41.23 H new ATOM 0 HZ2 LYS A 15 0.594 -1.442 11.604 1.00 41.23 H new ATOM 0 HZ3 LYS A 15 1.832 -1.638 10.458 1.00 41.23 H new ATOM 244 N GLU A 16 -4.167 -5.856 8.668 1.00 4.41 N ATOM 245 CA GLU A 16 -5.547 -5.909 9.135 1.00 60.40 C ATOM 246 C GLU A 16 -5.637 -6.610 10.488 1.00 61.24 C ATOM 247 O GLU A 16 -6.122 -6.040 11.464 1.00 51.35 O ATOM 248 CB GLU A 16 -6.426 -6.634 8.114 1.00 53.25 C ATOM 249 CG GLU A 16 -7.868 -6.154 8.103 1.00 41.05 C ATOM 250 CD GLU A 16 -8.708 -6.806 9.184 1.00 41.42 C ATOM 251 OE1 GLU A 16 -9.108 -7.975 9.000 1.00 44.50 O ATOM 252 OE2 GLU A 16 -8.966 -6.147 10.213 1.00 22.30 O ATOM 0 H GLU A 16 -4.026 -6.217 7.725 1.00 4.41 H new ATOM 0 HA GLU A 16 -5.904 -4.886 9.251 1.00 60.40 H new ATOM 0 HB2 GLU A 16 -6.000 -6.500 7.120 1.00 53.25 H new ATOM 0 HB3 GLU A 16 -6.409 -7.703 8.327 1.00 53.25 H new ATOM 0 HG2 GLU A 16 -7.888 -5.072 8.236 1.00 41.05 H new ATOM 0 HG3 GLU A 16 -8.310 -6.364 7.129 1.00 41.05 H new ATOM 259 N GLY A 17 -5.166 -7.853 10.536 1.00 5.45 N ATOM 260 CA GLY A 17 -5.202 -8.612 11.773 1.00 53.23 C ATOM 261 C GLY A 17 -5.119 -10.107 11.538 1.00 53.04 C ATOM 262 O GLY A 17 -4.032 -10.654 11.347 1.00 11.24 O ATOM 0 H GLY A 17 -4.761 -8.347 9.741 1.00 5.45 H new ATOM 0 HA2 GLY A 17 -4.375 -8.301 12.411 1.00 53.23 H new ATOM 0 HA3 GLY A 17 -6.122 -8.382 12.310 1.00 53.23 H new ATOM 266 N LEU A 18 -6.270 -10.771 11.552 1.00 63.12 N ATOM 267 CA LEU A 18 -6.323 -12.214 11.340 1.00 11.50 C ATOM 268 C LEU A 18 -6.050 -12.560 9.880 1.00 53.12 C ATOM 269 O LEU A 18 -5.299 -13.488 9.581 1.00 31.13 O ATOM 270 CB LEU A 18 -7.689 -12.760 11.759 1.00 21.22 C ATOM 271 CG LEU A 18 -7.706 -14.200 12.275 1.00 52.51 C ATOM 272 CD1 LEU A 18 -7.130 -15.147 11.234 1.00 41.42 C ATOM 273 CD2 LEU A 18 -6.934 -14.307 13.582 1.00 73.11 C ATOM 0 H LEU A 18 -7.178 -10.334 11.708 1.00 63.12 H new ATOM 0 HA LEU A 18 -5.550 -12.676 11.954 1.00 11.50 H new ATOM 0 HB2 LEU A 18 -8.094 -12.112 12.536 1.00 21.22 H new ATOM 0 HB3 LEU A 18 -8.363 -12.693 10.905 1.00 21.22 H new ATOM 0 HG LEU A 18 -8.741 -14.486 12.463 1.00 52.51 H new ATOM 0 HD11 LEU A 18 -7.150 -16.167 11.619 1.00 41.42 H new ATOM 0 HD12 LEU A 18 -7.725 -15.091 10.323 1.00 41.42 H new ATOM 0 HD13 LEU A 18 -6.101 -14.863 11.013 1.00 41.42 H new ATOM 0 HD21 LEU A 18 -6.957 -15.338 13.935 1.00 73.11 H new ATOM 0 HD22 LEU A 18 -5.900 -14.001 13.420 1.00 73.11 H new ATOM 0 HD23 LEU A 18 -7.391 -13.658 14.329 1.00 73.11 H new TER 285 LEU A 18