USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 187 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 8 LYS NZ :NH3+ 159:sc= -0.184 (180deg=-1.05) USER MOD Single : A 9 SER OG : rot 177:sc= 1.32 USER MOD Single : A 10 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.017) USER MOD Single : A 12 LYS NZ :NH3+ 159:sc= -0.189 (180deg=-1.14) USER MOD Single : A 15 LYS NZ :NH3+ 163:sc= -0.185 (180deg=-0.841) USER MOD Single : A 18 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.0964) USER MOD ----------------------------------------------------------------- ATOM 22 N LEU A 2 -14.367 -0.705 3.890 1.00 0.00 N ATOM 23 CA LEU A 2 -12.939 -0.678 4.188 1.00 0.00 C ATOM 24 C LEU A 2 -12.117 -0.634 2.914 1.00 0.00 C ATOM 25 O LEU A 2 -11.188 0.155 2.784 1.00 0.00 O ATOM 26 CB LEU A 2 -12.532 -1.910 4.976 1.00 0.00 C ATOM 27 CG LEU A 2 -11.094 -1.702 5.444 1.00 0.00 C ATOM 28 CD1 LEU A 2 -11.061 -0.866 6.728 1.00 0.00 C ATOM 29 CD2 LEU A 2 -10.436 -3.040 5.711 1.00 0.00 C ATOM 0 HA LEU A 2 -12.750 0.220 4.776 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.195 -2.056 5.829 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.608 -2.804 4.356 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.554 -1.175 4.658 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.028 -0.728 7.046 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.516 0.107 6.541 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.616 -1.381 7.512 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.410 -2.881 6.044 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.991 -3.570 6.485 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.432 -3.633 4.796 1.00 0.00 H new ATOM 41 N GLY A 3 -12.453 -1.508 1.989 1.00 0.00 N ATOM 42 CA GLY A 3 -11.726 -1.588 0.725 1.00 0.00 C ATOM 43 C GLY A 3 -11.255 -0.204 0.292 1.00 0.00 C ATOM 44 O GLY A 3 -10.169 -0.055 -0.267 1.00 0.00 O ATOM 0 H GLY A 3 -13.220 -2.174 2.081 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -10.869 -2.253 0.833 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -12.368 -2.017 -0.044 1.00 0.00 H new ATOM 48 N ASP A 4 -12.061 0.812 0.586 1.00 0.00 N ATOM 49 CA ASP A 4 -11.689 2.181 0.253 1.00 0.00 C ATOM 50 C ASP A 4 -10.509 2.610 1.123 1.00 0.00 C ATOM 51 O ASP A 4 -9.560 3.234 0.646 1.00 0.00 O ATOM 52 CB ASP A 4 -12.872 3.120 0.492 1.00 0.00 C ATOM 53 CG ASP A 4 -13.202 3.163 1.979 1.00 0.00 C ATOM 54 OD1 ASP A 4 -13.737 2.184 2.474 1.00 0.00 O ATOM 55 OD2 ASP A 4 -12.914 4.172 2.601 1.00 0.00 O ATOM 0 H ASP A 4 -12.965 0.715 1.048 1.00 0.00 H new ATOM 0 HA ASP A 4 -11.406 2.230 -0.799 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -12.632 4.121 0.134 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -13.739 2.779 -0.073 1.00 0.00 H new ATOM 60 N PHE A 5 -10.576 2.250 2.404 1.00 0.00 N ATOM 61 CA PHE A 5 -9.513 2.572 3.352 1.00 0.00 C ATOM 62 C PHE A 5 -8.182 2.047 2.835 1.00 0.00 C ATOM 63 O PHE A 5 -7.179 2.761 2.822 1.00 0.00 O ATOM 64 CB PHE A 5 -9.833 1.936 4.718 1.00 0.00 C ATOM 65 CG PHE A 5 -8.565 1.492 5.424 1.00 0.00 C ATOM 66 CD1 PHE A 5 -7.993 0.245 5.134 1.00 0.00 C ATOM 67 CD2 PHE A 5 -7.968 2.328 6.373 1.00 0.00 C ATOM 68 CE1 PHE A 5 -6.824 -0.159 5.792 1.00 0.00 C ATOM 69 CE2 PHE A 5 -6.799 1.923 7.030 1.00 0.00 C ATOM 70 CZ PHE A 5 -6.228 0.680 6.740 1.00 0.00 C ATOM 0 H PHE A 5 -11.357 1.734 2.809 1.00 0.00 H new ATOM 0 HA PHE A 5 -9.446 3.654 3.465 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -10.367 2.654 5.341 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -10.494 1.081 4.579 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -8.453 -0.404 4.404 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -8.409 3.287 6.600 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.383 -1.119 5.567 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.338 2.571 7.761 1.00 0.00 H new ATOM 0 HZ PHE A 5 -5.327 0.368 7.248 1.00 0.00 H new ATOM 80 N PHE A 6 -8.184 0.790 2.416 1.00 0.00 N ATOM 81 CA PHE A 6 -6.972 0.164 1.908 1.00 0.00 C ATOM 82 C PHE A 6 -6.439 0.925 0.702 1.00 0.00 C ATOM 83 O PHE A 6 -5.246 1.202 0.619 1.00 0.00 O ATOM 84 CB PHE A 6 -7.249 -1.294 1.522 1.00 0.00 C ATOM 85 CG PHE A 6 -6.892 -2.201 2.679 1.00 0.00 C ATOM 86 CD1 PHE A 6 -5.581 -2.225 3.173 1.00 0.00 C ATOM 87 CD2 PHE A 6 -7.872 -3.015 3.259 1.00 0.00 C ATOM 88 CE1 PHE A 6 -5.251 -3.064 4.245 1.00 0.00 C ATOM 89 CE2 PHE A 6 -7.541 -3.854 4.331 1.00 0.00 C ATOM 90 CZ PHE A 6 -6.232 -3.877 4.824 1.00 0.00 C ATOM 0 H PHE A 6 -9.006 0.186 2.417 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.220 0.188 2.696 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.300 -1.418 1.260 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.667 -1.565 0.641 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -4.825 -1.596 2.727 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.883 -2.996 2.880 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.240 -3.083 4.625 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.297 -4.483 4.777 1.00 0.00 H new ATOM 0 HZ PHE A 6 -5.978 -4.523 5.652 1.00 0.00 H new ATOM 100 N ARG A 7 -7.320 1.267 -0.227 1.00 0.00 N ATOM 101 CA ARG A 7 -6.904 1.998 -1.409 1.00 0.00 C ATOM 102 C ARG A 7 -6.105 3.229 -0.987 1.00 0.00 C ATOM 103 O ARG A 7 -5.045 3.516 -1.545 1.00 0.00 O ATOM 104 CB ARG A 7 -8.145 2.394 -2.227 1.00 0.00 C ATOM 105 CG ARG A 7 -8.010 3.828 -2.749 1.00 0.00 C ATOM 106 CD ARG A 7 -9.131 4.127 -3.749 1.00 0.00 C ATOM 107 NE ARG A 7 -9.236 3.068 -4.760 1.00 0.00 N ATOM 108 CZ ARG A 7 -8.183 2.623 -5.448 1.00 0.00 C ATOM 109 NH1 ARG A 7 -7.024 3.215 -5.345 1.00 0.00 N ATOM 110 NH2 ARG A 7 -8.324 1.619 -6.268 1.00 0.00 N ATOM 0 H ARG A 7 -8.316 1.052 -0.184 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.267 1.373 -2.034 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -8.271 1.707 -3.064 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -9.038 2.309 -1.608 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -8.055 4.532 -1.918 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -7.039 3.960 -3.227 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -10.079 4.223 -3.219 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -8.941 5.083 -4.238 1.00 0.00 H new ATOM 0 HE ARG A 7 -10.151 2.656 -4.944 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.918 4.025 -4.734 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.225 2.867 -5.875 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.236 1.177 -6.381 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.522 1.275 -6.796 1.00 0.00 H new ATOM 124 N LYS A 8 -6.615 3.940 0.009 1.00 0.00 N ATOM 125 CA LYS A 8 -5.941 5.128 0.510 1.00 0.00 C ATOM 126 C LYS A 8 -4.653 4.738 1.230 1.00 0.00 C ATOM 127 O LYS A 8 -3.626 5.403 1.090 1.00 0.00 O ATOM 128 CB LYS A 8 -6.861 5.886 1.472 1.00 0.00 C ATOM 129 CG LYS A 8 -6.339 7.311 1.670 1.00 0.00 C ATOM 130 CD LYS A 8 -7.270 8.070 2.620 1.00 0.00 C ATOM 131 CE LYS A 8 -6.730 9.483 2.850 1.00 0.00 C ATOM 132 NZ LYS A 8 -6.242 10.045 1.561 1.00 0.00 N ATOM 0 H LYS A 8 -7.489 3.716 0.484 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.695 5.773 -0.334 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.876 5.912 1.075 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.907 5.369 2.430 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.328 7.286 2.078 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.283 7.826 0.711 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.274 8.118 2.199 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.347 7.540 3.570 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.512 10.120 3.263 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.920 9.460 3.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.211 11.083 1.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.288 9.682 1.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.886 9.764 0.794 1.00 0.00 H new ATOM 146 N SER A 9 -4.715 3.657 2.003 1.00 0.00 N ATOM 147 CA SER A 9 -3.544 3.193 2.740 1.00 0.00 C ATOM 148 C SER A 9 -2.538 2.536 1.799 1.00 0.00 C ATOM 149 O SER A 9 -1.358 2.888 1.796 1.00 0.00 O ATOM 150 CB SER A 9 -3.964 2.193 3.816 1.00 0.00 C ATOM 151 OG SER A 9 -5.017 2.748 4.594 1.00 0.00 O ATOM 0 H SER A 9 -5.554 3.092 2.134 1.00 0.00 H new ATOM 0 HA SER A 9 -3.073 4.057 3.210 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.291 1.261 3.354 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.114 1.951 4.454 1.00 0.00 H new ATOM 0 HG SER A 9 -5.325 2.086 5.248 1.00 0.00 H new ATOM 157 N LYS A 10 -3.013 1.587 0.998 1.00 0.00 N ATOM 158 CA LYS A 10 -2.142 0.895 0.056 1.00 0.00 C ATOM 159 C LYS A 10 -1.364 1.915 -0.765 1.00 0.00 C ATOM 160 O LYS A 10 -0.213 1.679 -1.134 1.00 0.00 O ATOM 161 CB LYS A 10 -2.969 -0.013 -0.866 1.00 0.00 C ATOM 162 CG LYS A 10 -3.163 -1.381 -0.200 1.00 0.00 C ATOM 163 CD LYS A 10 -4.254 -2.166 -0.934 1.00 0.00 C ATOM 164 CE LYS A 10 -4.654 -3.390 -0.108 1.00 0.00 C ATOM 165 NZ LYS A 10 -3.541 -4.382 -0.109 1.00 0.00 N ATOM 0 H LYS A 10 -3.986 1.282 0.982 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.439 0.273 0.610 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.937 0.444 -1.070 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.464 -0.132 -1.825 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.227 -1.939 -0.216 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.438 -1.250 0.847 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.123 -1.529 -1.102 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.893 -2.479 -1.914 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.887 -3.091 0.914 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.556 -3.841 -0.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.841 -5.241 0.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.294 -4.625 -1.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.711 -3.973 0.366 1.00 0.00 H new ATOM 179 N GLU A 11 -1.989 3.062 -1.025 1.00 0.00 N ATOM 180 CA GLU A 11 -1.327 4.120 -1.776 1.00 0.00 C ATOM 181 C GLU A 11 -0.269 4.776 -0.895 1.00 0.00 C ATOM 182 O GLU A 11 0.875 4.960 -1.310 1.00 0.00 O ATOM 183 CB GLU A 11 -2.348 5.169 -2.230 1.00 0.00 C ATOM 184 CG GLU A 11 -3.141 4.633 -3.424 1.00 0.00 C ATOM 185 CD GLU A 11 -4.383 5.489 -3.651 1.00 0.00 C ATOM 186 OE1 GLU A 11 -4.528 6.483 -2.959 1.00 0.00 O ATOM 187 OE2 GLU A 11 -5.170 5.136 -4.513 1.00 0.00 O ATOM 0 H GLU A 11 -2.941 3.279 -0.730 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.854 3.690 -2.659 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.025 5.411 -1.410 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.838 6.092 -2.505 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.517 4.639 -4.318 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.431 3.598 -3.244 1.00 0.00 H new ATOM 194 N LYS A 12 -0.661 5.108 0.335 1.00 0.00 N ATOM 195 CA LYS A 12 0.262 5.722 1.283 1.00 0.00 C ATOM 196 C LYS A 12 1.454 4.799 1.496 1.00 0.00 C ATOM 197 O LYS A 12 2.605 5.195 1.309 1.00 0.00 O ATOM 198 CB LYS A 12 -0.452 5.977 2.618 1.00 0.00 C ATOM 199 CG LYS A 12 0.567 6.320 3.714 1.00 0.00 C ATOM 200 CD LYS A 12 1.481 7.456 3.242 1.00 0.00 C ATOM 201 CE LYS A 12 2.100 8.155 4.458 1.00 0.00 C ATOM 202 NZ LYS A 12 2.333 7.157 5.540 1.00 0.00 N ATOM 0 H LYS A 12 -1.605 4.963 0.694 1.00 0.00 H new ATOM 0 HA LYS A 12 0.611 6.675 0.885 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.164 6.795 2.506 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.023 5.094 2.907 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.048 6.615 4.626 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.162 5.440 3.957 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.266 7.061 2.598 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.912 8.172 2.649 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.040 8.630 4.178 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.438 8.944 4.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.050 7.521 6.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.444 6.988 6.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.667 6.265 5.123 1.00 0.00 H new ATOM 216 N ILE A 13 1.166 3.557 1.870 1.00 0.00 N ATOM 217 CA ILE A 13 2.199 2.576 2.088 1.00 0.00 C ATOM 218 C ILE A 13 2.966 2.357 0.787 1.00 0.00 C ATOM 219 O ILE A 13 4.165 2.106 0.799 1.00 0.00 O ATOM 220 CB ILE A 13 1.546 1.267 2.545 1.00 0.00 C ATOM 221 CG1 ILE A 13 1.157 1.349 4.032 1.00 0.00 C ATOM 222 CG2 ILE A 13 2.516 0.111 2.343 1.00 0.00 C ATOM 223 CD1 ILE A 13 -0.120 2.175 4.200 1.00 0.00 C ATOM 0 H ILE A 13 0.218 3.214 2.027 1.00 0.00 H new ATOM 0 HA ILE A 13 2.894 2.920 2.854 1.00 0.00 H new ATOM 0 HB ILE A 13 0.647 1.103 1.951 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.005 0.346 4.431 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.968 1.800 4.603 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.048 -0.818 2.669 1.00 0.00 H new ATOM 0 HG22 ILE A 13 2.777 0.035 1.287 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.419 0.287 2.928 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.384 2.225 5.256 1.00 0.00 H new ATOM 0 HD12 ILE A 13 0.046 3.183 3.819 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -0.932 1.706 3.645 1.00 0.00 H new ATOM 235 N GLY A 14 2.259 2.466 -0.335 1.00 0.00 N ATOM 236 CA GLY A 14 2.882 2.282 -1.641 1.00 0.00 C ATOM 237 C GLY A 14 4.143 3.127 -1.756 1.00 0.00 C ATOM 238 O GLY A 14 5.202 2.629 -2.136 1.00 0.00 O ATOM 0 H GLY A 14 1.262 2.679 -0.366 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.128 1.230 -1.788 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.180 2.558 -2.427 1.00 0.00 H new ATOM 242 N LYS A 15 4.024 4.405 -1.418 1.00 0.00 N ATOM 243 CA LYS A 15 5.167 5.305 -1.477 1.00 0.00 C ATOM 244 C LYS A 15 6.218 4.878 -0.459 1.00 0.00 C ATOM 245 O LYS A 15 7.371 4.633 -0.812 1.00 0.00 O ATOM 246 CB LYS A 15 4.716 6.743 -1.195 1.00 0.00 C ATOM 247 CG LYS A 15 4.262 7.409 -2.496 1.00 0.00 C ATOM 248 CD LYS A 15 3.100 6.616 -3.094 1.00 0.00 C ATOM 249 CE LYS A 15 2.513 7.382 -4.281 1.00 0.00 C ATOM 250 NZ LYS A 15 3.603 8.115 -4.985 1.00 0.00 N ATOM 0 H LYS A 15 3.156 4.838 -1.103 1.00 0.00 H new ATOM 0 HA LYS A 15 5.603 5.261 -2.475 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.900 6.743 -0.472 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.535 7.310 -0.752 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.954 8.437 -2.303 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.090 7.452 -3.204 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.445 5.634 -3.417 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.332 6.452 -2.338 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.022 6.691 -4.967 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.753 8.083 -3.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 3.278 8.394 -5.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.857 8.965 -4.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.436 7.499 -5.072 1.00 0.00 H new ATOM 264 N GLU A 16 5.808 4.779 0.802 1.00 0.00 N ATOM 265 CA GLU A 16 6.727 4.365 1.856 1.00 0.00 C ATOM 266 C GLU A 16 7.269 2.975 1.545 1.00 0.00 C ATOM 267 O GLU A 16 8.460 2.707 1.700 1.00 0.00 O ATOM 268 CB GLU A 16 6.002 4.347 3.204 1.00 0.00 C ATOM 269 CG GLU A 16 5.710 5.783 3.647 1.00 0.00 C ATOM 270 CD GLU A 16 6.995 6.460 4.112 1.00 0.00 C ATOM 271 OE1 GLU A 16 7.742 5.831 4.843 1.00 0.00 O ATOM 272 OE2 GLU A 16 7.214 7.597 3.728 1.00 0.00 O ATOM 0 H GLU A 16 4.858 4.977 1.116 1.00 0.00 H new ATOM 0 HA GLU A 16 7.554 5.073 1.907 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.072 3.785 3.121 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.614 3.842 3.951 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.272 6.344 2.822 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.978 5.781 4.455 1.00 0.00 H new ATOM 279 N PHE A 17 6.378 2.100 1.095 1.00 0.00 N ATOM 280 CA PHE A 17 6.753 0.736 0.748 1.00 0.00 C ATOM 281 C PHE A 17 7.894 0.733 -0.260 1.00 0.00 C ATOM 282 O PHE A 17 8.852 -0.024 -0.123 1.00 0.00 O ATOM 283 CB PHE A 17 5.550 0.014 0.148 1.00 0.00 C ATOM 284 CG PHE A 17 5.906 -1.414 -0.161 1.00 0.00 C ATOM 285 CD1 PHE A 17 6.488 -1.743 -1.388 1.00 0.00 C ATOM 286 CD2 PHE A 17 5.639 -2.412 0.781 1.00 0.00 C ATOM 287 CE1 PHE A 17 6.805 -3.075 -1.672 1.00 0.00 C ATOM 288 CE2 PHE A 17 5.953 -3.742 0.498 1.00 0.00 C ATOM 289 CZ PHE A 17 6.537 -4.076 -0.730 1.00 0.00 C ATOM 0 H PHE A 17 5.389 2.312 0.962 1.00 0.00 H new ATOM 0 HA PHE A 17 7.081 0.225 1.653 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.712 0.046 0.845 1.00 0.00 H new ATOM 0 HB3 PHE A 17 5.228 0.522 -0.761 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.692 -0.971 -2.115 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.189 -2.153 1.728 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.257 -3.332 -2.619 1.00 0.00 H new ATOM 0 HE2 PHE A 17 5.746 -4.513 1.225 1.00 0.00 H new ATOM 0 HZ PHE A 17 6.781 -5.105 -0.951 1.00 0.00 H new ATOM 299 N LYS A 18 7.785 1.580 -1.278 1.00 0.00 N ATOM 300 CA LYS A 18 8.819 1.652 -2.301 1.00 0.00 C ATOM 301 C LYS A 18 10.138 2.116 -1.691 1.00 0.00 C ATOM 302 O LYS A 18 11.211 1.672 -2.098 1.00 0.00 O ATOM 303 CB LYS A 18 8.384 2.612 -3.416 1.00 0.00 C ATOM 304 CG LYS A 18 8.781 2.044 -4.787 1.00 0.00 C ATOM 305 CD LYS A 18 7.713 1.053 -5.263 1.00 0.00 C ATOM 306 CE LYS A 18 8.231 0.279 -6.479 1.00 0.00 C ATOM 307 NZ LYS A 18 9.187 -0.773 -6.031 1.00 0.00 N ATOM 0 H LYS A 18 7.001 2.218 -1.415 1.00 0.00 H new ATOM 0 HA LYS A 18 8.964 0.658 -2.725 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.305 2.764 -3.375 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.849 3.587 -3.269 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.888 2.853 -5.510 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.748 1.547 -4.719 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.462 0.361 -4.459 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.798 1.586 -5.522 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.398 -0.176 -7.015 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.723 0.960 -7.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.355 -1.443 -6.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.087 -0.330 -5.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.787 -1.281 -5.216 1.00 0.00 H new ATOM 321 N ARG A 19 10.051 3.007 -0.708 1.00 0.00 N ATOM 322 CA ARG A 19 11.245 3.517 -0.046 1.00 0.00 C ATOM 323 C ARG A 19 11.730 2.524 1.004 1.00 0.00 C ATOM 324 O ARG A 19 12.910 2.175 1.047 1.00 0.00 O ATOM 325 CB ARG A 19 10.942 4.861 0.618 1.00 0.00 C ATOM 326 CG ARG A 19 10.645 5.904 -0.460 1.00 0.00 C ATOM 327 CD ARG A 19 10.628 7.299 0.168 1.00 0.00 C ATOM 328 NE ARG A 19 10.052 7.242 1.508 1.00 0.00 N ATOM 329 CZ ARG A 19 10.194 8.251 2.360 1.00 0.00 C ATOM 330 NH1 ARG A 19 10.857 9.316 2.002 1.00 0.00 N ATOM 331 NH2 ARG A 19 9.672 8.178 3.554 1.00 0.00 N ATOM 0 H ARG A 19 9.173 3.388 -0.355 1.00 0.00 H new ATOM 0 HA ARG A 19 12.026 3.654 -0.793 1.00 0.00 H new ATOM 0 HB2 ARG A 19 10.089 4.763 1.290 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.790 5.179 1.224 1.00 0.00 H new ATOM 0 HG2 ARG A 19 11.400 5.856 -1.245 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.684 5.693 -0.929 1.00 0.00 H new ATOM 0 HD2 ARG A 19 11.642 7.696 0.217 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.049 7.980 -0.456 1.00 0.00 H new ATOM 0 HE ARG A 19 9.532 6.413 1.795 1.00 0.00 H new ATOM 0 HH11 ARG A 19 11.265 9.373 1.069 1.00 0.00 H new ATOM 0 HH12 ARG A 19 10.967 10.092 2.655 1.00 0.00 H new ATOM 0 HH21 ARG A 19 9.154 7.345 3.834 1.00 0.00 H new ATOM 0 HH22 ARG A 19 9.782 8.954 4.207 1.00 0.00 H new ATOM 345 N ILE A 20 10.809 2.073 1.851 1.00 0.00 N ATOM 346 CA ILE A 20 11.144 1.123 2.901 1.00 0.00 C ATOM 347 C ILE A 20 11.699 -0.170 2.305 1.00 0.00 C ATOM 348 O ILE A 20 12.584 -0.799 2.885 1.00 0.00 O ATOM 349 CB ILE A 20 9.891 0.838 3.744 1.00 0.00 C ATOM 350 CG1 ILE A 20 10.293 0.630 5.201 1.00 0.00 C ATOM 351 CG2 ILE A 20 9.169 -0.411 3.232 1.00 0.00 C ATOM 352 CD1 ILE A 20 9.040 0.417 6.052 1.00 0.00 C ATOM 0 H ILE A 20 9.828 2.351 1.829 1.00 0.00 H new ATOM 0 HA ILE A 20 11.917 1.552 3.539 1.00 0.00 H new ATOM 0 HB ILE A 20 9.216 1.690 3.664 1.00 0.00 H new ATOM 0 HG12 ILE A 20 10.954 -0.232 5.287 1.00 0.00 H new ATOM 0 HG13 ILE A 20 10.848 1.495 5.563 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.285 -0.596 3.842 1.00 0.00 H new ATOM 0 HG22 ILE A 20 8.869 -0.259 2.195 1.00 0.00 H new ATOM 0 HG23 ILE A 20 9.838 -1.269 3.294 1.00 0.00 H new ATOM 0 HD11 ILE A 20 9.328 0.268 7.093 1.00 0.00 H new ATOM 0 HD12 ILE A 20 8.395 1.292 5.975 1.00 0.00 H new ATOM 0 HD13 ILE A 20 8.503 -0.462 5.695 1.00 0.00 H new ATOM 364 N VAL A 21 11.176 -0.560 1.146 1.00 0.00 N ATOM 365 CA VAL A 21 11.631 -1.779 0.486 1.00 0.00 C ATOM 366 C VAL A 21 12.727 -1.460 -0.523 1.00 0.00 C ATOM 367 O VAL A 21 12.449 -1.035 -1.644 1.00 0.00 O ATOM 368 CB VAL A 21 10.473 -2.475 -0.239 1.00 0.00 C ATOM 369 CG1 VAL A 21 11.017 -3.691 -0.991 1.00 0.00 C ATOM 370 CG2 VAL A 21 9.411 -2.931 0.776 1.00 0.00 C ATOM 0 H VAL A 21 10.443 -0.055 0.648 1.00 0.00 H new ATOM 0 HA VAL A 21 12.023 -2.445 1.255 1.00 0.00 H new ATOM 0 HB VAL A 21 10.013 -1.778 -0.940 1.00 0.00 H new ATOM 0 HG11 VAL A 21 10.201 -4.193 -1.510 1.00 0.00 H new ATOM 0 HG12 VAL A 21 11.763 -3.366 -1.716 1.00 0.00 H new ATOM 0 HG13 VAL A 21 11.476 -4.381 -0.283 1.00 0.00 H new ATOM 0 HG21 VAL A 21 8.593 -3.424 0.250 1.00 0.00 H new ATOM 0 HG22 VAL A 21 9.860 -3.628 1.484 1.00 0.00 H new ATOM 0 HG23 VAL A 21 9.026 -2.065 1.314 1.00 0.00 H new