USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=5 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= -0.0669 (180deg=-0.615) 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= -1.43 K(o=-1.4,f=-3.8!) USER MOD Single : A 15 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00619) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 2.759 -1.035 0.033 1.00 14.42 N ATOM 2 CA VAL A 1 3.572 -1.167 -1.170 1.00 32.13 C ATOM 3 C VAL A 1 3.132 -2.367 -2.001 1.00 23.33 C ATOM 4 O VAL A 1 2.915 -2.254 -3.207 1.00 70.53 O ATOM 5 CB VAL A 1 5.065 -1.315 -0.824 1.00 24.31 C ATOM 6 CG1 VAL A 1 5.904 -1.370 -2.092 1.00 22.14 C ATOM 7 CG2 VAL A 1 5.519 -0.176 0.076 1.00 30.25 C ATOM 0 H1 VAL A 1 2.846 -0.068 0.407 1.00 14.42 H new ATOM 0 H2 VAL A 1 1.764 -1.228 -0.198 1.00 14.42 H new ATOM 0 H3 VAL A 1 3.086 -1.714 0.750 1.00 14.42 H new ATOM 0 HA VAL A 1 3.430 -0.255 -1.750 1.00 32.13 H new ATOM 0 HB VAL A 1 5.204 -2.252 -0.284 1.00 24.31 H new ATOM 0 HG11 VAL A 1 6.956 -1.475 -1.828 1.00 22.14 H new ATOM 0 HG12 VAL A 1 5.595 -2.223 -2.696 1.00 22.14 H new ATOM 0 HG13 VAL A 1 5.763 -0.452 -2.662 1.00 22.14 H new ATOM 0 HG21 VAL A 1 6.577 -0.297 0.310 1.00 30.25 H new ATOM 0 HG22 VAL A 1 5.367 0.775 -0.435 1.00 30.25 H new ATOM 0 HG23 VAL A 1 4.939 -0.188 0.999 1.00 30.25 H new ATOM 17 N PHE A 2 3.003 -3.517 -1.347 1.00 55.00 N ATOM 18 CA PHE A 2 2.589 -4.740 -2.025 1.00 50.35 C ATOM 19 C PHE A 2 1.269 -4.533 -2.763 1.00 44.31 C ATOM 20 O PHE A 2 1.147 -4.862 -3.943 1.00 30.15 O ATOM 21 CB PHE A 2 2.450 -5.884 -1.020 1.00 31.34 C ATOM 22 CG PHE A 2 3.576 -6.876 -1.081 1.00 31.40 C ATOM 23 CD1 PHE A 2 4.891 -6.448 -1.161 1.00 10.24 C ATOM 24 CD2 PHE A 2 3.319 -8.238 -1.060 1.00 0.14 C ATOM 25 CE1 PHE A 2 5.930 -7.358 -1.217 1.00 34.12 C ATOM 26 CE2 PHE A 2 4.353 -9.153 -1.115 1.00 44.22 C ATOM 27 CZ PHE A 2 5.660 -8.712 -1.195 1.00 61.51 C ATOM 0 H PHE A 2 3.179 -3.627 -0.348 1.00 55.00 H new ATOM 0 HA PHE A 2 3.356 -4.998 -2.755 1.00 50.35 H new ATOM 0 HB2 PHE A 2 2.397 -5.468 -0.014 1.00 31.34 H new ATOM 0 HB3 PHE A 2 1.509 -6.403 -1.201 1.00 31.34 H new ATOM 0 HD1 PHE A 2 5.107 -5.390 -1.180 1.00 10.24 H new ATOM 0 HD2 PHE A 2 2.299 -8.588 -1.000 1.00 0.14 H new ATOM 0 HE1 PHE A 2 6.951 -7.011 -1.278 1.00 34.12 H new ATOM 0 HE2 PHE A 2 4.140 -10.212 -1.095 1.00 44.22 H new ATOM 0 HZ PHE A 2 6.469 -9.425 -1.240 1.00 61.51 H new ATOM 37 N ALA A 3 0.284 -3.985 -2.059 1.00 23.22 N ATOM 38 CA ALA A 3 -1.026 -3.733 -2.646 1.00 3.31 C ATOM 39 C ALA A 3 -0.932 -2.720 -3.783 1.00 30.45 C ATOM 40 O ALA A 3 -1.594 -2.864 -4.811 1.00 24.14 O ATOM 41 CB ALA A 3 -1.996 -3.245 -1.581 1.00 13.34 C ATOM 0 H ALA A 3 0.369 -3.707 -1.081 1.00 23.22 H new ATOM 0 HA ALA A 3 -1.399 -4.670 -3.059 1.00 3.31 H new ATOM 0 HB1 ALA A 3 -2.970 -3.061 -2.033 1.00 13.34 H new ATOM 0 HB2 ALA A 3 -2.094 -4.003 -0.804 1.00 13.34 H new ATOM 0 HB3 ALA A 3 -1.619 -2.321 -1.142 1.00 13.34 H new ATOM 47 N SER A 4 -0.107 -1.696 -3.590 1.00 63.43 N ATOM 48 CA SER A 4 0.070 -0.657 -4.598 1.00 31.30 C ATOM 49 C SER A 4 0.595 -1.249 -5.902 1.00 64.23 C ATOM 50 O SER A 4 0.092 -0.943 -6.984 1.00 41.21 O ATOM 51 CB SER A 4 1.031 0.418 -4.089 1.00 4.31 C ATOM 52 OG SER A 4 1.449 1.269 -5.142 1.00 50.05 O ATOM 0 H SER A 4 0.449 -1.564 -2.745 1.00 63.43 H new ATOM 0 HA SER A 4 -0.902 -0.203 -4.791 1.00 31.30 H new ATOM 0 HB2 SER A 4 0.544 1.008 -3.313 1.00 4.31 H new ATOM 0 HB3 SER A 4 1.901 -0.054 -3.632 1.00 4.31 H new ATOM 0 HG SER A 4 2.061 1.948 -4.790 1.00 50.05 H new ATOM 58 N LEU A 5 1.611 -2.099 -5.792 1.00 54.32 N ATOM 59 CA LEU A 5 2.206 -2.735 -6.962 1.00 61.01 C ATOM 60 C LEU A 5 1.327 -3.874 -7.469 1.00 51.43 C ATOM 61 O LEU A 5 0.504 -4.427 -6.740 1.00 74.12 O ATOM 62 CB LEU A 5 3.601 -3.264 -6.625 1.00 21.13 C ATOM 63 CG LEU A 5 4.741 -2.247 -6.698 1.00 74.23 C ATOM 64 CD1 LEU A 5 4.914 -1.742 -8.122 1.00 63.23 C ATOM 65 CD2 LEU A 5 4.483 -1.088 -5.747 1.00 10.30 C ATOM 0 H LEU A 5 2.039 -2.363 -4.905 1.00 54.32 H new ATOM 0 HA LEU A 5 2.288 -1.986 -7.750 1.00 61.01 H new ATOM 0 HB2 LEU A 5 3.576 -3.680 -5.618 1.00 21.13 H new ATOM 0 HB3 LEU A 5 3.830 -4.086 -7.304 1.00 21.13 H new ATOM 0 HG LEU A 5 5.664 -2.741 -6.394 1.00 74.23 H new ATOM 0 HD11 LEU A 5 5.729 -1.019 -8.155 1.00 63.23 H new ATOM 0 HD12 LEU A 5 5.145 -2.580 -8.780 1.00 63.23 H new ATOM 0 HD13 LEU A 5 3.992 -1.264 -8.453 1.00 63.23 H new ATOM 0 HD21 LEU A 5 5.304 -0.374 -5.812 1.00 10.30 H new ATOM 0 HD22 LEU A 5 3.550 -0.594 -6.020 1.00 10.30 H new ATOM 0 HD23 LEU A 5 4.409 -1.464 -4.727 1.00 10.30 H new ATOM 77 N PRO A 6 1.505 -4.234 -8.749 1.00 23.42 N ATOM 78 CA PRO A 6 0.739 -5.312 -9.381 1.00 63.35 C ATOM 79 C PRO A 6 1.116 -6.687 -8.839 1.00 51.20 C ATOM 80 O PRO A 6 0.479 -7.688 -9.162 1.00 71.42 O ATOM 81 CB PRO A 6 1.120 -5.198 -10.860 1.00 3.04 C ATOM 82 CG PRO A 6 2.462 -4.551 -10.856 1.00 2.11 C ATOM 83 CD PRO A 6 2.469 -3.618 -9.676 1.00 71.33 C ATOM 0 HA PRO A 6 -0.330 -5.216 -9.193 1.00 63.35 H new ATOM 0 HB2 PRO A 6 1.154 -6.178 -11.337 1.00 3.04 H new ATOM 0 HB3 PRO A 6 0.394 -4.600 -11.411 1.00 3.04 H new ATOM 0 HG2 PRO A 6 3.254 -5.295 -10.770 1.00 2.11 H new ATOM 0 HG3 PRO A 6 2.636 -4.007 -11.784 1.00 2.11 H new ATOM 0 HD2 PRO A 6 3.461 -3.540 -9.231 1.00 71.33 H new ATOM 0 HD3 PRO A 6 2.167 -2.610 -9.959 1.00 71.33 H new ATOM 91 N GLY A 7 2.156 -6.727 -8.012 1.00 10.15 N ATOM 92 CA GLY A 7 2.599 -7.984 -7.437 1.00 50.13 C ATOM 93 C GLY A 7 1.466 -8.759 -6.795 1.00 72.32 C ATOM 94 O GLY A 7 0.819 -9.580 -7.447 1.00 52.51 O ATOM 0 H GLY A 7 2.700 -5.911 -7.730 1.00 10.15 H new ATOM 0 HA2 GLY A 7 3.057 -8.594 -8.215 1.00 50.13 H new ATOM 0 HA3 GLY A 7 3.369 -7.787 -6.691 1.00 50.13 H new ATOM 98 N ILE A 8 1.226 -8.501 -5.514 1.00 72.31 N ATOM 99 CA ILE A 8 0.163 -9.182 -4.784 1.00 44.12 C ATOM 100 C ILE A 8 -0.366 -8.314 -3.648 1.00 21.14 C ATOM 101 O ILE A 8 0.077 -7.180 -3.461 1.00 21.53 O ATOM 102 CB ILE A 8 0.648 -10.525 -4.207 1.00 1.11 C ATOM 103 CG1 ILE A 8 1.946 -10.328 -3.421 1.00 64.53 C ATOM 104 CG2 ILE A 8 0.846 -11.540 -5.322 1.00 61.43 C ATOM 105 CD1 ILE A 8 2.488 -11.606 -2.820 1.00 63.54 C ATOM 0 H ILE A 8 1.753 -7.826 -4.960 1.00 72.31 H new ATOM 0 HA ILE A 8 -0.639 -9.371 -5.497 1.00 44.12 H new ATOM 0 HB ILE A 8 -0.113 -10.907 -3.526 1.00 1.11 H new ATOM 0 HG12 ILE A 8 2.699 -9.898 -4.081 1.00 64.53 H new ATOM 0 HG13 ILE A 8 1.772 -9.606 -2.623 1.00 64.53 H new ATOM 0 HG21 ILE A 8 1.189 -12.484 -4.898 1.00 61.43 H new ATOM 0 HG22 ILE A 8 -0.099 -11.698 -5.842 1.00 61.43 H new ATOM 0 HG23 ILE A 8 1.590 -11.167 -6.026 1.00 61.43 H new ATOM 0 HD11 ILE A 8 3.409 -11.391 -2.278 1.00 63.54 H new ATOM 0 HD12 ILE A 8 1.752 -12.026 -2.134 1.00 63.54 H new ATOM 0 HD13 ILE A 8 2.694 -12.323 -3.615 1.00 63.54 H new ATOM 117 N ILE A 9 -1.314 -8.855 -2.890 1.00 53.22 N ATOM 118 CA ILE A 9 -1.902 -8.131 -1.770 1.00 2.23 C ATOM 119 C ILE A 9 -1.635 -8.849 -0.451 1.00 52.30 C ATOM 120 O ILE A 9 -2.494 -8.889 0.431 1.00 63.54 O ATOM 121 CB ILE A 9 -3.421 -7.955 -1.948 1.00 34.14 C ATOM 122 CG1 ILE A 9 -4.043 -9.236 -2.509 1.00 3.23 C ATOM 123 CG2 ILE A 9 -3.715 -6.774 -2.860 1.00 42.32 C ATOM 124 CD1 ILE A 9 -3.961 -10.412 -1.562 1.00 21.45 C ATOM 0 H ILE A 9 -1.691 -9.792 -3.031 1.00 53.22 H new ATOM 0 HA ILE A 9 -1.432 -7.148 -1.748 1.00 2.23 H new ATOM 0 HB ILE A 9 -3.865 -7.755 -0.973 1.00 34.14 H new ATOM 0 HG12 ILE A 9 -5.089 -9.047 -2.751 1.00 3.23 H new ATOM 0 HG13 ILE A 9 -3.542 -9.495 -3.442 1.00 3.23 H new ATOM 0 HG21 ILE A 9 -4.793 -6.663 -2.976 1.00 42.32 H new ATOM 0 HG22 ILE A 9 -3.302 -5.865 -2.423 1.00 42.32 H new ATOM 0 HG23 ILE A 9 -3.261 -6.946 -3.836 1.00 42.32 H new ATOM 0 HD11 ILE A 9 -4.421 -11.285 -2.025 1.00 21.45 H new ATOM 0 HD12 ILE A 9 -2.916 -10.628 -1.339 1.00 21.45 H new ATOM 0 HD13 ILE A 9 -4.487 -10.172 -0.638 1.00 21.45 H new ATOM 136 N PHE A 10 -0.439 -9.413 -0.322 1.00 1.40 N ATOM 137 CA PHE A 10 -0.058 -10.129 0.890 1.00 41.31 C ATOM 138 C PHE A 10 -0.234 -9.245 2.122 1.00 72.44 C ATOM 139 O PHE A 10 -0.806 -9.668 3.127 1.00 21.12 O ATOM 140 CB PHE A 10 1.393 -10.603 0.792 1.00 23.43 C ATOM 141 CG PHE A 10 1.769 -11.603 1.849 1.00 44.14 C ATOM 142 CD1 PHE A 10 0.927 -12.661 2.151 1.00 65.12 C ATOM 143 CD2 PHE A 10 2.965 -11.485 2.539 1.00 51.42 C ATOM 144 CE1 PHE A 10 1.271 -13.582 3.123 1.00 51.51 C ATOM 145 CE2 PHE A 10 3.314 -12.402 3.512 1.00 71.43 C ATOM 146 CZ PHE A 10 2.466 -13.453 3.803 1.00 0.23 C ATOM 0 H PHE A 10 0.283 -9.388 -1.042 1.00 1.40 H new ATOM 0 HA PHE A 10 -0.711 -10.996 0.990 1.00 41.31 H new ATOM 0 HB2 PHE A 10 1.557 -11.046 -0.191 1.00 23.43 H new ATOM 0 HB3 PHE A 10 2.055 -9.740 0.867 1.00 23.43 H new ATOM 0 HD1 PHE A 10 -0.008 -12.767 1.621 1.00 65.12 H new ATOM 0 HD2 PHE A 10 3.632 -10.666 2.314 1.00 51.42 H new ATOM 0 HE1 PHE A 10 0.606 -14.402 3.350 1.00 51.51 H new ATOM 0 HE2 PHE A 10 4.248 -12.297 4.044 1.00 71.43 H new ATOM 0 HZ PHE A 10 2.737 -14.173 4.561 1.00 0.23 H new ATOM 156 N THR A 11 0.262 -8.015 2.036 1.00 10.11 N ATOM 157 CA THR A 11 0.162 -7.072 3.143 1.00 52.34 C ATOM 158 C THR A 11 -1.293 -6.825 3.524 1.00 12.34 C ATOM 159 O THR A 11 -1.626 -6.724 4.705 1.00 13.23 O ATOM 160 CB THR A 11 0.825 -5.726 2.795 1.00 2.33 C ATOM 161 OG1 THR A 11 0.635 -4.795 3.867 1.00 51.23 O ATOM 162 CG2 THR A 11 0.247 -5.153 1.510 1.00 14.23 C ATOM 0 H THR A 11 0.737 -7.648 1.211 1.00 10.11 H new ATOM 0 HA THR A 11 0.685 -7.519 3.988 1.00 52.34 H new ATOM 0 HB THR A 11 1.891 -5.899 2.649 1.00 2.33 H new ATOM 0 HG1 THR A 11 1.061 -3.942 3.639 1.00 51.23 H new ATOM 0 HG21 THR A 11 0.731 -4.203 1.285 1.00 14.23 H new ATOM 0 HG22 THR A 11 0.420 -5.851 0.691 1.00 14.23 H new ATOM 0 HG23 THR A 11 -0.824 -4.994 1.632 1.00 14.23 H new ATOM 170 N ARG A 12 -2.156 -6.729 2.518 1.00 11.12 N ATOM 171 CA ARG A 12 -3.576 -6.493 2.749 1.00 31.14 C ATOM 172 C ARG A 12 -4.184 -7.615 3.586 1.00 13.45 C ATOM 173 O ARG A 12 -4.863 -7.362 4.582 1.00 4.20 O ATOM 174 CB ARG A 12 -4.319 -6.376 1.417 1.00 20.22 C ATOM 175 CG ARG A 12 -3.718 -5.348 0.473 1.00 64.54 C ATOM 176 CD ARG A 12 -3.995 -3.929 0.944 1.00 64.41 C ATOM 177 NE ARG A 12 -5.144 -3.341 0.262 1.00 41.33 N ATOM 178 CZ ARG A 12 -5.798 -2.275 0.710 1.00 32.22 C ATOM 179 NH1 ARG A 12 -5.418 -1.685 1.835 1.00 51.43 N ATOM 180 NH2 ARG A 12 -6.835 -1.798 0.033 1.00 22.11 N ATOM 0 H ARG A 12 -1.897 -6.811 1.535 1.00 11.12 H new ATOM 0 HA ARG A 12 -3.679 -5.557 3.298 1.00 31.14 H new ATOM 0 HB2 ARG A 12 -4.323 -7.349 0.926 1.00 20.22 H new ATOM 0 HB3 ARG A 12 -5.359 -6.113 1.612 1.00 20.22 H new ATOM 0 HG2 ARG A 12 -2.642 -5.505 0.400 1.00 64.54 H new ATOM 0 HG3 ARG A 12 -4.129 -5.487 -0.527 1.00 64.54 H new ATOM 0 HD2 ARG A 12 -4.174 -3.932 2.019 1.00 64.41 H new ATOM 0 HD3 ARG A 12 -3.114 -3.311 0.770 1.00 64.41 H new ATOM 0 HE ARG A 12 -5.462 -3.772 -0.606 1.00 41.33 H new ATOM 0 HH11 ARG A 12 -4.622 -2.049 2.358 1.00 51.43 H new ATOM 0 HH12 ARG A 12 -5.922 -0.867 2.177 1.00 51.43 H new ATOM 0 HH21 ARG A 12 -7.131 -2.250 -0.832 1.00 22.11 H new ATOM 0 HH22 ARG A 12 -7.336 -0.979 0.378 1.00 22.11 H new ATOM 194 N SER A 13 -3.937 -8.854 3.175 1.00 22.10 N ATOM 195 CA SER A 13 -4.463 -10.014 3.884 1.00 34.41 C ATOM 196 C SER A 13 -3.922 -10.072 5.309 1.00 25.12 C ATOM 197 O SER A 13 -4.651 -10.388 6.249 1.00 63.23 O ATOM 198 CB SER A 13 -4.105 -11.301 3.138 1.00 42.34 C ATOM 199 OG SER A 13 -4.294 -12.438 3.961 1.00 33.13 O ATOM 0 H SER A 13 -3.376 -9.081 2.354 1.00 22.10 H new ATOM 0 HA SER A 13 -5.548 -9.919 3.929 1.00 34.41 H new ATOM 0 HB2 SER A 13 -4.721 -11.390 2.243 1.00 42.34 H new ATOM 0 HB3 SER A 13 -3.067 -11.256 2.807 1.00 42.34 H new ATOM 0 HG SER A 13 -4.060 -13.247 3.460 1.00 33.13 H new ATOM 205 N GLN A 14 -2.637 -9.764 5.460 1.00 34.32 N ATOM 206 CA GLN A 14 -1.997 -9.782 6.770 1.00 11.20 C ATOM 207 C GLN A 14 -2.691 -8.820 7.728 1.00 13.52 C ATOM 208 O GLN A 14 -2.881 -9.127 8.905 1.00 34.31 O ATOM 209 CB GLN A 14 -0.518 -9.415 6.643 1.00 44.22 C ATOM 210 CG GLN A 14 0.314 -9.810 7.853 1.00 74.44 C ATOM 211 CD GLN A 14 0.128 -8.865 9.023 1.00 41.43 C ATOM 212 OE1 GLN A 14 -0.333 -7.735 8.856 1.00 63.02 O ATOM 213 NE2 GLN A 14 0.487 -9.322 10.217 1.00 73.14 N ATOM 0 H GLN A 14 -2.020 -9.499 4.692 1.00 34.32 H new ATOM 0 HA GLN A 14 -2.081 -10.791 7.174 1.00 11.20 H new ATOM 0 HB2 GLN A 14 -0.107 -9.899 5.757 1.00 44.22 H new ATOM 0 HB3 GLN A 14 -0.431 -8.340 6.488 1.00 44.22 H new ATOM 0 HG2 GLN A 14 0.044 -10.820 8.161 1.00 74.44 H new ATOM 0 HG3 GLN A 14 1.367 -9.833 7.573 1.00 74.44 H new ATOM 0 HE21 GLN A 14 0.865 -10.265 10.310 1.00 73.14 H new ATOM 0 HE22 GLN A 14 0.385 -8.730 11.041 1.00 73.14 H new ATOM 222 N LYS A 15 -3.068 -7.652 7.217 1.00 60.40 N ATOM 223 CA LYS A 15 -3.742 -6.644 8.026 1.00 32.00 C ATOM 224 C LYS A 15 -4.992 -7.221 8.684 1.00 43.30 C ATOM 225 O LYS A 15 -5.246 -6.987 9.865 1.00 41.51 O ATOM 226 CB LYS A 15 -4.118 -5.437 7.164 1.00 1.41 C ATOM 227 CG LYS A 15 -4.294 -4.154 7.958 1.00 2.30 C ATOM 228 CD LYS A 15 -5.720 -4.000 8.460 1.00 4.31 C ATOM 229 CE LYS A 15 -5.980 -2.593 8.976 1.00 1.22 C ATOM 230 NZ LYS A 15 -5.147 -2.277 10.169 1.00 4.33 N ATOM 0 H LYS A 15 -2.918 -7.381 6.245 1.00 60.40 H new ATOM 0 HA LYS A 15 -3.055 -6.324 8.809 1.00 32.00 H new ATOM 0 HB2 LYS A 15 -3.346 -5.285 6.410 1.00 1.41 H new ATOM 0 HB3 LYS A 15 -5.044 -5.655 6.632 1.00 1.41 H new ATOM 0 HG2 LYS A 15 -3.607 -4.152 8.804 1.00 2.30 H new ATOM 0 HG3 LYS A 15 -4.033 -3.300 7.333 1.00 2.30 H new ATOM 0 HD2 LYS A 15 -6.417 -4.228 7.654 1.00 4.31 H new ATOM 0 HD3 LYS A 15 -5.907 -4.721 9.256 1.00 4.31 H new ATOM 0 HE2 LYS A 15 -5.771 -1.872 8.186 1.00 1.22 H new ATOM 0 HE3 LYS A 15 -7.035 -2.489 9.231 1.00 1.22 H new ATOM 0 HZ1 LYS A 15 -5.390 -1.329 10.521 1.00 4.33 H new ATOM 0 HZ2 LYS A 15 -5.327 -2.980 10.914 1.00 4.33 H new ATOM 0 HZ3 LYS A 15 -4.141 -2.301 9.906 1.00 4.33 H new ATOM 244 N GLU A 16 -5.767 -7.976 7.912 1.00 64.20 N ATOM 245 CA GLU A 16 -6.989 -8.586 8.422 1.00 60.33 C ATOM 246 C GLU A 16 -6.716 -9.991 8.952 1.00 61.14 C ATOM 247 O GLU A 16 -6.505 -10.927 8.181 1.00 13.13 O ATOM 248 CB GLU A 16 -8.054 -8.641 7.324 1.00 21.44 C ATOM 249 CG GLU A 16 -9.192 -9.601 7.629 1.00 53.34 C ATOM 250 CD GLU A 16 -9.914 -9.260 8.918 1.00 50.52 C ATOM 251 OE1 GLU A 16 -10.594 -8.212 8.957 1.00 22.52 O ATOM 252 OE2 GLU A 16 -9.799 -10.039 9.887 1.00 51.51 O ATOM 0 H GLU A 16 -5.571 -8.180 6.932 1.00 64.20 H new ATOM 0 HA GLU A 16 -7.356 -7.972 9.244 1.00 60.33 H new ATOM 0 HB2 GLU A 16 -8.463 -7.642 7.175 1.00 21.44 H new ATOM 0 HB3 GLU A 16 -7.583 -8.935 6.386 1.00 21.44 H new ATOM 0 HG2 GLU A 16 -9.904 -9.588 6.804 1.00 53.34 H new ATOM 0 HG3 GLU A 16 -8.799 -10.615 7.695 1.00 53.34 H new ATOM 259 N GLY A 17 -6.721 -10.130 10.274 1.00 4.21 N ATOM 260 CA GLY A 17 -6.472 -11.422 10.885 1.00 24.32 C ATOM 261 C GLY A 17 -5.142 -11.474 11.611 1.00 41.00 C ATOM 262 O GLY A 17 -4.178 -12.058 11.115 1.00 24.30 O ATOM 0 H GLY A 17 -6.893 -9.371 10.933 1.00 4.21 H new ATOM 0 HA2 GLY A 17 -7.275 -11.649 11.587 1.00 24.32 H new ATOM 0 HA3 GLY A 17 -6.493 -12.194 10.116 1.00 24.32 H new ATOM 266 N LEU A 18 -5.088 -10.860 12.788 1.00 61.21 N ATOM 267 CA LEU A 18 -3.865 -10.837 13.583 1.00 13.03 C ATOM 268 C LEU A 18 -4.038 -11.637 14.870 1.00 23.24 C ATOM 269 O LEU A 18 -5.132 -12.110 15.177 1.00 22.14 O ATOM 270 CB LEU A 18 -3.476 -9.395 13.914 1.00 61.10 C ATOM 271 CG LEU A 18 -1.985 -9.136 14.133 1.00 1.10 C ATOM 272 CD1 LEU A 18 -1.709 -7.643 14.213 1.00 1.51 C ATOM 273 CD2 LEU A 18 -1.501 -9.838 15.393 1.00 11.15 C ATOM 0 H LEU A 18 -5.876 -10.372 13.213 1.00 61.21 H new ATOM 0 HA LEU A 18 -3.070 -11.296 12.995 1.00 13.03 H new ATOM 0 HB2 LEU A 18 -3.821 -8.752 13.105 1.00 61.10 H new ATOM 0 HB3 LEU A 18 -4.013 -9.092 14.813 1.00 61.10 H new ATOM 0 HG LEU A 18 -1.437 -9.541 13.282 1.00 1.10 H new ATOM 0 HD11 LEU A 18 -0.643 -7.478 14.369 1.00 1.51 H new ATOM 0 HD12 LEU A 18 -2.018 -7.166 13.283 1.00 1.51 H new ATOM 0 HD13 LEU A 18 -2.268 -7.214 15.044 1.00 1.51 H new ATOM 0 HD21 LEU A 18 -0.438 -9.643 15.533 1.00 11.15 H new ATOM 0 HD22 LEU A 18 -2.055 -9.464 16.254 1.00 11.15 H new ATOM 0 HD23 LEU A 18 -1.663 -10.912 15.296 1.00 11.15 H new TER 285 LEU A 18