USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 230 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= -1.16 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 155:sc= -0.0473 (180deg=-0.326) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.205 0.102 1.184 1.00 23.20 N ATOM 2 CA LYS A 1 -4.871 0.297 0.629 1.00 4.41 C ATOM 3 C LYS A 1 -4.937 0.533 -0.877 1.00 22.15 C ATOM 4 O LYS A 1 -5.115 -0.404 -1.655 1.00 21.31 O ATOM 5 CB LYS A 1 -3.989 -0.917 0.928 1.00 45.03 C ATOM 6 CG LYS A 1 -3.068 -0.722 2.120 1.00 41.41 C ATOM 7 CD LYS A 1 -3.753 -1.104 3.422 1.00 45.44 C ATOM 8 CE LYS A 1 -4.051 0.120 4.274 1.00 30.03 C ATOM 9 NZ LYS A 1 -5.138 -0.141 5.258 1.00 21.42 N ATOM 0 H1 LYS A 1 -6.135 -0.057 2.209 1.00 23.20 H new ATOM 0 H2 LYS A 1 -6.783 0.947 1.003 1.00 23.20 H new ATOM 0 H3 LYS A 1 -6.650 -0.724 0.736 1.00 23.20 H new ATOM 0 HA LYS A 1 -4.435 1.179 1.098 1.00 4.41 H new ATOM 0 HB2 LYS A 1 -4.626 -1.782 1.110 1.00 45.03 H new ATOM 0 HB3 LYS A 1 -3.387 -1.144 0.048 1.00 45.03 H new ATOM 0 HG2 LYS A 1 -2.170 -1.326 1.990 1.00 41.41 H new ATOM 0 HG3 LYS A 1 -2.748 0.319 2.168 1.00 41.41 H new ATOM 0 HD2 LYS A 1 -4.681 -1.632 3.205 1.00 45.44 H new ATOM 0 HD3 LYS A 1 -3.118 -1.792 3.980 1.00 45.44 H new ATOM 0 HE2 LYS A 1 -3.147 0.423 4.803 1.00 30.03 H new ATOM 0 HE3 LYS A 1 -4.337 0.951 3.629 1.00 30.03 H new ATOM 0 HZ1 LYS A 1 -5.311 0.717 5.819 1.00 21.42 H new ATOM 0 HZ2 LYS A 1 -6.008 -0.406 4.753 1.00 21.42 H new ATOM 0 HZ3 LYS A 1 -4.855 -0.917 5.890 1.00 21.42 H new ATOM 23 N LYS A 2 -4.791 1.790 -1.281 1.00 51.11 N ATOM 24 CA LYS A 2 -4.831 2.149 -2.694 1.00 14.44 C ATOM 25 C LYS A 2 -3.727 3.145 -3.034 1.00 23.24 C ATOM 26 O LYS A 2 -3.060 3.675 -2.144 1.00 41.42 O ATOM 27 CB LYS A 2 -6.196 2.744 -3.051 1.00 64.52 C ATOM 28 CG LYS A 2 -7.355 1.790 -2.817 1.00 5.12 C ATOM 29 CD LYS A 2 -8.028 2.049 -1.479 1.00 64.33 C ATOM 30 CE LYS A 2 -9.373 2.737 -1.656 1.00 25.32 C ATOM 31 NZ LYS A 2 -10.274 2.500 -0.494 1.00 64.42 N ATOM 0 H LYS A 2 -4.644 2.578 -0.650 1.00 51.11 H new ATOM 0 HA LYS A 2 -4.671 1.243 -3.278 1.00 14.44 H new ATOM 0 HB2 LYS A 2 -6.355 3.647 -2.462 1.00 64.52 H new ATOM 0 HB3 LYS A 2 -6.189 3.044 -4.099 1.00 64.52 H new ATOM 0 HG2 LYS A 2 -8.085 1.898 -3.620 1.00 5.12 H new ATOM 0 HG3 LYS A 2 -6.994 0.762 -2.851 1.00 5.12 H new ATOM 0 HD2 LYS A 2 -8.167 1.105 -0.952 1.00 64.33 H new ATOM 0 HD3 LYS A 2 -7.380 2.668 -0.858 1.00 64.33 H new ATOM 0 HE2 LYS A 2 -9.219 3.808 -1.784 1.00 25.32 H new ATOM 0 HE3 LYS A 2 -9.850 2.373 -2.566 1.00 25.32 H new ATOM 0 HZ1 LYS A 2 -11.180 2.985 -0.653 1.00 64.42 H new ATOM 0 HZ2 LYS A 2 -10.442 1.479 -0.387 1.00 64.42 H new ATOM 0 HZ3 LYS A 2 -9.830 2.870 0.371 1.00 64.42 H new ATOM 45 N LEU A 3 -3.539 3.395 -4.325 1.00 21.14 N ATOM 46 CA LEU A 3 -2.516 4.329 -4.782 1.00 64.41 C ATOM 47 C LEU A 3 -3.006 5.769 -4.677 1.00 34.03 C ATOM 48 O LEU A 3 -4.188 6.049 -4.877 1.00 72.15 O ATOM 49 CB LEU A 3 -2.122 4.016 -6.227 1.00 3.41 C ATOM 50 CG LEU A 3 -0.810 3.254 -6.415 1.00 45.30 C ATOM 51 CD1 LEU A 3 0.361 4.069 -5.887 1.00 22.42 C ATOM 52 CD2 LEU A 3 -0.875 1.900 -5.723 1.00 52.43 C ATOM 0 H LEU A 3 -4.081 2.964 -5.074 1.00 21.14 H new ATOM 0 HA LEU A 3 -1.642 4.215 -4.140 1.00 64.41 H new ATOM 0 HB2 LEU A 3 -2.924 3.436 -6.684 1.00 3.41 H new ATOM 0 HB3 LEU A 3 -2.055 4.955 -6.776 1.00 3.41 H new ATOM 0 HG LEU A 3 -0.659 3.087 -7.482 1.00 45.30 H new ATOM 0 HD11 LEU A 3 1.286 3.511 -6.029 1.00 22.42 H new ATOM 0 HD12 LEU A 3 0.420 5.013 -6.428 1.00 22.42 H new ATOM 0 HD13 LEU A 3 0.217 4.268 -4.825 1.00 22.42 H new ATOM 0 HD21 LEU A 3 0.068 1.372 -5.868 1.00 52.43 H new ATOM 0 HD22 LEU A 3 -1.050 2.044 -4.657 1.00 52.43 H new ATOM 0 HD23 LEU A 3 -1.689 1.313 -6.148 1.00 52.43 H new ATOM 64 N SER A 4 -2.090 6.679 -4.363 1.00 14.44 N ATOM 65 CA SER A 4 -2.430 8.091 -4.229 1.00 51.21 C ATOM 66 C SER A 4 -1.180 8.929 -3.978 1.00 52.33 C ATOM 67 O SER A 4 -0.068 8.404 -3.925 1.00 62.13 O ATOM 68 CB SER A 4 -3.430 8.291 -3.088 1.00 44.33 C ATOM 69 OG SER A 4 -3.526 7.128 -2.285 1.00 11.01 O ATOM 0 H SER A 4 -1.107 6.464 -4.197 1.00 14.44 H new ATOM 0 HA SER A 4 -2.885 8.420 -5.163 1.00 51.21 H new ATOM 0 HB2 SER A 4 -3.121 9.137 -2.473 1.00 44.33 H new ATOM 0 HB3 SER A 4 -4.410 8.536 -3.498 1.00 44.33 H new ATOM 0 HG SER A 4 -4.170 7.282 -1.562 1.00 11.01 H new ATOM 75 N ILE A 5 -1.372 10.235 -3.825 1.00 12.12 N ATOM 76 CA ILE A 5 -0.262 11.146 -3.578 1.00 44.35 C ATOM 77 C ILE A 5 0.210 11.059 -2.131 1.00 2.40 C ATOM 78 O ILE A 5 1.191 11.697 -1.748 1.00 25.34 O ATOM 79 CB ILE A 5 -0.648 12.603 -3.894 1.00 51.30 C ATOM 80 CG1 ILE A 5 -1.851 13.029 -3.050 1.00 10.13 C ATOM 81 CG2 ILE A 5 -0.952 12.762 -5.376 1.00 61.54 C ATOM 82 CD1 ILE A 5 -2.213 14.489 -3.207 1.00 11.32 C ATOM 0 H ILE A 5 -2.286 10.686 -3.868 1.00 12.12 H new ATOM 0 HA ILE A 5 0.548 10.842 -4.240 1.00 44.35 H new ATOM 0 HB ILE A 5 0.195 13.248 -3.645 1.00 51.30 H new ATOM 0 HG12 ILE A 5 -2.711 12.418 -3.324 1.00 10.13 H new ATOM 0 HG13 ILE A 5 -1.638 12.827 -2.000 1.00 10.13 H new ATOM 0 HG21 ILE A 5 -1.223 13.797 -5.583 1.00 61.54 H new ATOM 0 HG22 ILE A 5 -0.071 12.494 -5.959 1.00 61.54 H new ATOM 0 HG23 ILE A 5 -1.780 12.108 -5.650 1.00 61.54 H new ATOM 0 HD11 ILE A 5 -3.074 14.720 -2.580 1.00 11.32 H new ATOM 0 HD12 ILE A 5 -1.368 15.108 -2.905 1.00 11.32 H new ATOM 0 HD13 ILE A 5 -2.458 14.693 -4.249 1.00 11.32 H new ATOM 94 N TYR A 6 -0.494 10.266 -1.332 1.00 22.51 N ATOM 95 CA TYR A 6 -0.148 10.095 0.074 1.00 3.12 C ATOM 96 C TYR A 6 0.514 8.741 0.312 1.00 1.31 C ATOM 97 O TYR A 6 1.176 8.532 1.328 1.00 43.50 O ATOM 98 CB TYR A 6 -1.397 10.225 0.948 1.00 45.32 C ATOM 99 CG TYR A 6 -1.131 10.004 2.420 1.00 75.01 C ATOM 100 CD1 TYR A 6 -0.731 11.052 3.239 1.00 12.13 C ATOM 101 CD2 TYR A 6 -1.282 8.746 2.991 1.00 13.44 C ATOM 102 CE1 TYR A 6 -0.487 10.854 4.585 1.00 53.05 C ATOM 103 CE2 TYR A 6 -1.042 8.539 4.336 1.00 0.40 C ATOM 104 CZ TYR A 6 -0.644 9.596 5.128 1.00 12.12 C ATOM 105 OH TYR A 6 -0.404 9.395 6.468 1.00 5.00 O ATOM 0 H TYR A 6 -1.308 9.731 -1.634 1.00 22.51 H new ATOM 0 HA TYR A 6 0.560 10.878 0.345 1.00 3.12 H new ATOM 0 HB2 TYR A 6 -1.825 11.218 0.810 1.00 45.32 H new ATOM 0 HB3 TYR A 6 -2.143 9.506 0.610 1.00 45.32 H new ATOM 0 HD1 TYR A 6 -0.609 12.039 2.817 1.00 12.13 H new ATOM 0 HD2 TYR A 6 -1.592 7.916 2.373 1.00 13.44 H new ATOM 0 HE1 TYR A 6 -0.175 11.679 5.208 1.00 53.05 H new ATOM 0 HE2 TYR A 6 -1.165 7.555 4.765 1.00 0.40 H new ATOM 0 HH TYR A 6 -0.561 8.454 6.691 1.00 5.00 H new ATOM 115 N GLU A 7 0.330 7.825 -0.634 1.00 13.34 N ATOM 116 CA GLU A 7 0.909 6.491 -0.527 1.00 55.22 C ATOM 117 C GLU A 7 2.145 6.362 -1.412 1.00 41.51 C ATOM 118 O GLU A 7 3.136 5.743 -1.025 1.00 44.34 O ATOM 119 CB GLU A 7 -0.123 5.431 -0.917 1.00 35.23 C ATOM 120 CG GLU A 7 -1.464 5.602 -0.222 1.00 21.20 C ATOM 121 CD GLU A 7 -1.845 4.397 0.616 1.00 62.53 C ATOM 122 OE1 GLU A 7 -1.596 3.258 0.166 1.00 11.43 O ATOM 123 OE2 GLU A 7 -2.392 4.592 1.721 1.00 4.34 O ATOM 0 H GLU A 7 -0.215 7.982 -1.482 1.00 13.34 H new ATOM 0 HA GLU A 7 1.207 6.334 0.510 1.00 55.22 H new ATOM 0 HB2 GLU A 7 -0.276 5.464 -1.996 1.00 35.23 H new ATOM 0 HB3 GLU A 7 0.275 4.444 -0.682 1.00 35.23 H new ATOM 0 HG2 GLU A 7 -1.429 6.486 0.415 1.00 21.20 H new ATOM 0 HG3 GLU A 7 -2.237 5.779 -0.970 1.00 21.20 H new ATOM 130 N ARG A 8 2.078 6.951 -2.602 1.00 10.23 N ATOM 131 CA ARG A 8 3.190 6.901 -3.543 1.00 5.33 C ATOM 132 C ARG A 8 4.317 7.831 -3.102 1.00 41.54 C ATOM 133 O ARG A 8 5.489 7.579 -3.381 1.00 44.20 O ATOM 134 CB ARG A 8 2.717 7.285 -4.946 1.00 30.02 C ATOM 135 CG ARG A 8 2.529 8.781 -5.138 1.00 5.15 C ATOM 136 CD ARG A 8 3.783 9.432 -5.700 1.00 5.23 C ATOM 137 NE ARG A 8 3.779 9.458 -7.160 1.00 10.41 N ATOM 138 CZ ARG A 8 4.599 10.212 -7.884 1.00 23.21 C ATOM 139 NH1 ARG A 8 5.485 10.996 -7.286 1.00 44.21 N ATOM 140 NH2 ARG A 8 4.535 10.181 -9.209 1.00 34.12 N ATOM 0 H ARG A 8 1.265 7.468 -2.937 1.00 10.23 H new ATOM 0 HA ARG A 8 3.571 5.880 -3.563 1.00 5.33 H new ATOM 0 HB2 ARG A 8 3.440 6.922 -5.676 1.00 30.02 H new ATOM 0 HB3 ARG A 8 1.774 6.779 -5.153 1.00 30.02 H new ATOM 0 HG2 ARG A 8 1.691 8.960 -5.812 1.00 5.15 H new ATOM 0 HG3 ARG A 8 2.275 9.242 -4.184 1.00 5.15 H new ATOM 0 HD2 ARG A 8 3.864 10.450 -5.320 1.00 5.23 H new ATOM 0 HD3 ARG A 8 4.661 8.890 -5.350 1.00 5.23 H new ATOM 0 HE ARG A 8 3.110 8.865 -7.651 1.00 10.41 H new ATOM 0 HH11 ARG A 8 5.538 11.021 -6.268 1.00 44.21 H new ATOM 0 HH12 ARG A 8 6.113 11.574 -7.844 1.00 44.21 H new ATOM 0 HH21 ARG A 8 3.856 9.578 -9.673 1.00 34.12 H new ATOM 0 HH22 ARG A 8 5.165 10.760 -9.764 1.00 34.12 H new ATOM 154 N VAL A 9 3.953 8.909 -2.413 1.00 63.54 N ATOM 155 CA VAL A 9 4.933 9.876 -1.934 1.00 12.31 C ATOM 156 C VAL A 9 5.531 9.439 -0.602 1.00 20.33 C ATOM 157 O VAL A 9 6.571 9.944 -0.181 1.00 64.31 O ATOM 158 CB VAL A 9 4.307 11.274 -1.769 1.00 34.23 C ATOM 159 CG1 VAL A 9 5.328 12.255 -1.214 1.00 64.33 C ATOM 160 CG2 VAL A 9 3.747 11.767 -3.095 1.00 20.53 C ATOM 0 H VAL A 9 2.987 9.134 -2.175 1.00 63.54 H new ATOM 0 HA VAL A 9 5.722 9.925 -2.684 1.00 12.31 H new ATOM 0 HB VAL A 9 3.484 11.203 -1.058 1.00 34.23 H new ATOM 0 HG11 VAL A 9 4.867 13.237 -1.105 1.00 64.33 H new ATOM 0 HG12 VAL A 9 5.676 11.907 -0.241 1.00 64.33 H new ATOM 0 HG13 VAL A 9 6.174 12.325 -1.898 1.00 64.33 H new ATOM 0 HG21 VAL A 9 3.309 12.756 -2.960 1.00 20.53 H new ATOM 0 HG22 VAL A 9 4.549 11.823 -3.830 1.00 20.53 H new ATOM 0 HG23 VAL A 9 2.981 11.076 -3.446 1.00 20.53 H new ATOM 170 N ALA A 10 4.866 8.496 0.058 1.00 63.52 N ATOM 171 CA ALA A 10 5.334 7.988 1.342 1.00 74.54 C ATOM 172 C ALA A 10 6.014 6.632 1.181 1.00 10.30 C ATOM 173 O ALA A 10 6.839 6.239 2.007 1.00 60.54 O ATOM 174 CB ALA A 10 4.175 7.886 2.322 1.00 32.43 C ATOM 0 H ALA A 10 4.002 8.069 -0.275 1.00 63.52 H new ATOM 0 HA ALA A 10 6.069 8.689 1.737 1.00 74.54 H new ATOM 0 HB1 ALA A 10 4.538 7.505 3.277 1.00 32.43 H new ATOM 0 HB2 ALA A 10 3.734 8.872 2.468 1.00 32.43 H new ATOM 0 HB3 ALA A 10 3.421 7.207 1.924 1.00 32.43 H new ATOM 180 N LEU A 11 5.663 5.922 0.115 1.00 50.13 N ATOM 181 CA LEU A 11 6.240 4.609 -0.154 1.00 54.30 C ATOM 182 C LEU A 11 7.535 4.736 -0.949 1.00 4.14 C ATOM 183 O LEU A 11 8.389 3.850 -0.909 1.00 44.11 O ATOM 184 CB LEU A 11 5.242 3.739 -0.920 1.00 15.13 C ATOM 185 CG LEU A 11 4.085 3.165 -0.101 1.00 13.44 C ATOM 186 CD1 LEU A 11 2.983 2.656 -1.017 1.00 11.21 C ATOM 187 CD2 LEU A 11 4.578 2.053 0.813 1.00 62.44 C ATOM 0 H LEU A 11 4.982 6.233 -0.577 1.00 50.13 H new ATOM 0 HA LEU A 11 6.467 4.136 0.802 1.00 54.30 H new ATOM 0 HB2 LEU A 11 4.825 4.331 -1.735 1.00 15.13 H new ATOM 0 HB3 LEU A 11 5.786 2.910 -1.373 1.00 15.13 H new ATOM 0 HG LEU A 11 3.674 3.962 0.519 1.00 13.44 H new ATOM 0 HD11 LEU A 11 2.168 2.251 -0.416 1.00 11.21 H new ATOM 0 HD12 LEU A 11 2.610 3.478 -1.628 1.00 11.21 H new ATOM 0 HD13 LEU A 11 3.380 1.874 -1.664 1.00 11.21 H new ATOM 0 HD21 LEU A 11 3.741 1.657 1.388 1.00 62.44 H new ATOM 0 HD22 LEU A 11 5.016 1.256 0.212 1.00 62.44 H new ATOM 0 HD23 LEU A 11 5.331 2.449 1.494 1.00 62.44 H new ATOM 199 N PHE A 12 7.676 5.844 -1.668 1.00 42.42 N ATOM 200 CA PHE A 12 8.869 6.088 -2.471 1.00 53.23 C ATOM 201 C PHE A 12 9.904 6.883 -1.681 1.00 21.45 C ATOM 202 O PHE A 12 11.102 6.801 -1.948 1.00 40.12 O ATOM 203 CB PHE A 12 8.502 6.840 -3.752 1.00 52.43 C ATOM 204 CG PHE A 12 7.904 5.961 -4.813 1.00 41.23 C ATOM 205 CD1 PHE A 12 6.741 5.249 -4.567 1.00 65.33 C ATOM 206 CD2 PHE A 12 8.504 5.848 -6.057 1.00 24.21 C ATOM 207 CE1 PHE A 12 6.190 4.438 -5.542 1.00 10.53 C ATOM 208 CE2 PHE A 12 7.957 5.039 -7.035 1.00 42.45 C ATOM 209 CZ PHE A 12 6.798 4.335 -6.778 1.00 32.43 C ATOM 0 H PHE A 12 6.979 6.588 -1.711 1.00 42.42 H new ATOM 0 HA PHE A 12 9.302 5.123 -2.735 1.00 53.23 H new ATOM 0 HB2 PHE A 12 7.796 7.633 -3.508 1.00 52.43 H new ATOM 0 HB3 PHE A 12 9.396 7.320 -4.151 1.00 52.43 H new ATOM 0 HD1 PHE A 12 6.260 5.328 -3.603 1.00 65.33 H new ATOM 0 HD2 PHE A 12 9.410 6.399 -6.265 1.00 24.21 H new ATOM 0 HE1 PHE A 12 5.285 3.885 -5.337 1.00 10.53 H new ATOM 0 HE2 PHE A 12 8.436 4.958 -8.000 1.00 42.45 H new ATOM 0 HZ PHE A 12 6.367 3.705 -7.542 1.00 32.43 H new ATOM 219 N GLY A 13 9.432 7.652 -0.704 1.00 53.14 N ATOM 220 CA GLY A 13 10.328 8.451 0.110 1.00 25.02 C ATOM 221 C GLY A 13 10.861 7.687 1.306 1.00 63.21 C ATOM 222 O GLY A 13 11.782 8.143 1.983 1.00 3.15 O ATOM 0 H GLY A 13 8.445 7.735 -0.462 1.00 53.14 H new ATOM 0 HA2 GLY A 13 11.164 8.791 -0.502 1.00 25.02 H new ATOM 0 HA3 GLY A 13 9.803 9.341 0.456 1.00 25.02 H new ATOM 226 N VAL A 14 10.280 6.520 1.568 1.00 40.42 N ATOM 227 CA VAL A 14 10.701 5.691 2.691 1.00 44.24 C ATOM 228 C VAL A 14 11.331 4.390 2.207 1.00 64.13 C ATOM 229 O VAL A 14 12.081 3.741 2.938 1.00 72.44 O ATOM 230 CB VAL A 14 9.518 5.361 3.620 1.00 43.40 C ATOM 231 CG1 VAL A 14 9.979 4.501 4.787 1.00 42.23 C ATOM 232 CG2 VAL A 14 8.859 6.639 4.117 1.00 44.42 C ATOM 0 H VAL A 14 9.516 6.128 1.017 1.00 40.42 H new ATOM 0 HA VAL A 14 11.441 6.265 3.248 1.00 44.24 H new ATOM 0 HB VAL A 14 8.779 4.795 3.052 1.00 43.40 H new ATOM 0 HG11 VAL A 14 9.129 4.278 5.433 1.00 42.23 H new ATOM 0 HG12 VAL A 14 10.401 3.570 4.408 1.00 42.23 H new ATOM 0 HG13 VAL A 14 10.737 5.038 5.357 1.00 42.23 H new ATOM 0 HG21 VAL A 14 8.025 6.387 4.772 1.00 44.42 H new ATOM 0 HG22 VAL A 14 9.587 7.233 4.669 1.00 44.42 H new ATOM 0 HG23 VAL A 14 8.492 7.213 3.267 1.00 44.42 H new ATOM 242 N LEU A 15 11.023 4.014 0.970 1.00 24.04 N ATOM 243 CA LEU A 15 11.560 2.789 0.387 1.00 10.31 C ATOM 244 C LEU A 15 12.560 3.106 -0.721 1.00 14.24 C ATOM 245 O LEU A 15 13.415 2.286 -1.052 1.00 51.41 O ATOM 246 CB LEU A 15 10.426 1.925 -0.166 1.00 74.11 C ATOM 247 CG LEU A 15 10.561 0.418 0.055 1.00 31.11 C ATOM 248 CD1 LEU A 15 11.836 -0.104 -0.589 1.00 2.43 C ATOM 249 CD2 LEU A 15 10.540 0.093 1.542 1.00 43.14 C ATOM 0 H LEU A 15 10.405 4.539 0.352 1.00 24.04 H new ATOM 0 HA LEU A 15 12.078 2.239 1.172 1.00 10.31 H new ATOM 0 HB2 LEU A 15 9.491 2.256 0.286 1.00 74.11 H new ATOM 0 HB3 LEU A 15 10.345 2.109 -1.237 1.00 74.11 H new ATOM 0 HG LEU A 15 9.712 -0.077 -0.417 1.00 31.11 H new ATOM 0 HD11 LEU A 15 11.915 -1.178 -0.421 1.00 2.43 H new ATOM 0 HD12 LEU A 15 11.810 0.095 -1.660 1.00 2.43 H new ATOM 0 HD13 LEU A 15 12.698 0.396 -0.148 1.00 2.43 H new ATOM 0 HD21 LEU A 15 10.637 -0.984 1.680 1.00 43.14 H new ATOM 0 HD22 LEU A 15 11.369 0.599 2.037 1.00 43.14 H new ATOM 0 HD23 LEU A 15 9.599 0.431 1.975 1.00 43.14 H new ATOM 261 N GLY A 16 12.446 4.303 -1.288 1.00 44.24 N ATOM 262 CA GLY A 16 13.348 4.708 -2.351 1.00 52.32 C ATOM 263 C GLY A 16 14.255 5.850 -1.938 1.00 23.00 C ATOM 264 O GLY A 16 14.860 6.508 -2.784 1.00 12.53 O ATOM 0 H GLY A 16 11.746 4.999 -1.031 1.00 44.24 H new ATOM 0 HA2 GLY A 16 13.957 3.855 -2.651 1.00 52.32 H new ATOM 0 HA3 GLY A 16 12.766 5.007 -3.223 1.00 52.32 H new ATOM 268 N ALA A 17 14.350 6.086 -0.634 1.00 12.44 N ATOM 269 CA ALA A 17 15.190 7.156 -0.110 1.00 1.10 C ATOM 270 C ALA A 17 16.268 6.604 0.817 1.00 73.01 C ATOM 271 O ALA A 17 17.365 7.155 0.906 1.00 34.41 O ATOM 272 CB ALA A 17 14.340 8.186 0.620 1.00 61.40 C ATOM 0 H ALA A 17 13.855 5.550 0.079 1.00 12.44 H new ATOM 0 HA ALA A 17 15.685 7.641 -0.952 1.00 1.10 H new ATOM 0 HB1 ALA A 17 14.981 8.979 1.006 1.00 61.40 H new ATOM 0 HB2 ALA A 17 13.612 8.612 -0.070 1.00 61.40 H new ATOM 0 HB3 ALA A 17 13.818 7.706 1.448 1.00 61.40 H new ATOM 278 N ALA A 18 15.947 5.513 1.506 1.00 43.43 N ATOM 279 CA ALA A 18 16.889 4.886 2.425 1.00 51.41 C ATOM 280 C ALA A 18 17.311 3.510 1.923 1.00 24.45 C ATOM 281 O ALA A 18 17.781 2.673 2.696 1.00 14.14 O ATOM 282 CB ALA A 18 16.278 4.780 3.814 1.00 24.24 C ATOM 0 H ALA A 18 15.042 5.046 1.445 1.00 43.43 H new ATOM 0 HA ALA A 18 17.779 5.512 2.479 1.00 51.41 H new ATOM 0 HB1 ALA A 18 16.992 4.310 4.491 1.00 24.24 H new ATOM 0 HB2 ALA A 18 16.033 5.777 4.181 1.00 24.24 H new ATOM 0 HB3 ALA A 18 15.371 4.177 3.768 1.00 24.24 H new ATOM 288 N LEU A 19 17.142 3.280 0.626 1.00 14.01 N ATOM 289 CA LEU A 19 17.505 2.003 0.021 1.00 10.22 C ATOM 290 C LEU A 19 18.299 2.216 -1.264 1.00 30.23 C ATOM 291 O LEU A 19 19.386 1.662 -1.432 1.00 75.53 O ATOM 292 CB LEU A 19 16.250 1.180 -0.272 1.00 34.31 C ATOM 293 CG LEU A 19 16.220 -0.231 0.316 1.00 22.43 C ATOM 294 CD1 LEU A 19 15.399 -0.259 1.596 1.00 74.43 C ATOM 295 CD2 LEU A 19 15.665 -1.221 -0.698 1.00 52.51 C ATOM 0 H LEU A 19 16.756 3.961 -0.028 1.00 14.01 H new ATOM 0 HA LEU A 19 18.132 1.459 0.728 1.00 10.22 H new ATOM 0 HB2 LEU A 19 15.385 1.727 0.104 1.00 34.31 H new ATOM 0 HB3 LEU A 19 16.134 1.104 -1.353 1.00 34.31 H new ATOM 0 HG LEU A 19 17.242 -0.524 0.558 1.00 22.43 H new ATOM 0 HD11 LEU A 19 15.389 -1.271 2.000 1.00 74.43 H new ATOM 0 HD12 LEU A 19 15.841 0.419 2.326 1.00 74.43 H new ATOM 0 HD13 LEU A 19 14.378 0.056 1.380 1.00 74.43 H new ATOM 0 HD21 LEU A 19 15.651 -2.220 -0.262 1.00 52.51 H new ATOM 0 HD22 LEU A 19 14.651 -0.931 -0.972 1.00 52.51 H new ATOM 0 HD23 LEU A 19 16.295 -1.222 -1.588 1.00 52.51 H new ATOM 307 N ILE A 20 17.750 3.023 -2.165 1.00 43.04 N ATOM 308 CA ILE A 20 18.409 3.311 -3.433 1.00 42.32 C ATOM 309 C ILE A 20 19.854 3.749 -3.215 1.00 74.11 C ATOM 310 O ILE A 20 20.718 3.517 -4.059 1.00 72.23 O ATOM 311 CB ILE A 20 17.665 4.408 -4.218 1.00 2.13 C ATOM 312 CG1 ILE A 20 16.221 3.982 -4.487 1.00 73.04 C ATOM 313 CG2 ILE A 20 18.387 4.708 -5.523 1.00 2.12 C ATOM 314 CD1 ILE A 20 16.107 2.748 -5.355 1.00 33.12 C ATOM 0 H ILE A 20 16.851 3.489 -2.041 1.00 43.04 H new ATOM 0 HA ILE A 20 18.395 2.388 -4.012 1.00 42.32 H new ATOM 0 HB ILE A 20 17.650 5.317 -3.617 1.00 2.13 H new ATOM 0 HG12 ILE A 20 15.723 3.795 -3.536 1.00 73.04 H new ATOM 0 HG13 ILE A 20 15.691 4.805 -4.968 1.00 73.04 H new ATOM 0 HG21 ILE A 20 17.849 5.485 -6.066 1.00 2.12 H new ATOM 0 HG22 ILE A 20 19.399 5.050 -5.308 1.00 2.12 H new ATOM 0 HG23 ILE A 20 18.430 3.804 -6.131 1.00 2.12 H new ATOM 0 HD11 ILE A 20 15.055 2.504 -5.504 1.00 33.12 H new ATOM 0 HD12 ILE A 20 16.576 2.938 -6.320 1.00 33.12 H new ATOM 0 HD13 ILE A 20 16.608 1.912 -4.867 1.00 33.12 H new ATOM 326 N GLY A 21 20.109 4.383 -2.074 1.00 74.33 N ATOM 327 CA GLY A 21 21.450 4.841 -1.764 1.00 40.33 C ATOM 328 C GLY A 21 22.315 3.746 -1.174 1.00 65.31 C ATOM 329 O GLY A 21 23.534 3.746 -1.348 1.00 53.24 O ATOM 0 H GLY A 21 19.410 4.587 -1.359 1.00 74.33 H new ATOM 0 HA2 GLY A 21 21.919 5.221 -2.671 1.00 40.33 H new ATOM 0 HA3 GLY A 21 21.393 5.673 -1.062 1.00 40.33 H new ATOM 333 N ALA A 22 21.685 2.809 -0.472 1.00 43.53 N ATOM 334 CA ALA A 22 22.406 1.703 0.145 1.00 12.13 C ATOM 335 C ALA A 22 21.998 0.370 -0.472 1.00 32.33 C ATOM 336 O ALA A 22 21.881 -0.638 0.226 1.00 11.14 O ATOM 337 CB ALA A 22 22.163 1.688 1.647 1.00 10.23 C ATOM 0 H ALA A 22 20.677 2.794 -0.317 1.00 43.53 H new ATOM 0 HA ALA A 22 23.471 1.848 -0.039 1.00 12.13 H new ATOM 0 HB1 ALA A 22 22.707 0.857 2.095 1.00 10.23 H new ATOM 0 HB2 ALA A 22 22.510 2.626 2.081 1.00 10.23 H new ATOM 0 HB3 ALA A 22 21.097 1.571 1.842 1.00 10.23 H new ATOM 343 N ILE A 23 21.782 0.371 -1.783 1.00 10.12 N ATOM 344 CA ILE A 23 21.387 -0.839 -2.493 1.00 24.11 C ATOM 345 C ILE A 23 21.936 -0.845 -3.916 1.00 30.33 C ATOM 346 O ILE A 23 22.695 -1.736 -4.295 1.00 71.52 O ATOM 347 CB ILE A 23 19.855 -0.987 -2.545 1.00 23.12 C ATOM 348 CG1 ILE A 23 19.295 -1.211 -1.139 1.00 13.22 C ATOM 349 CG2 ILE A 23 19.465 -2.134 -3.465 1.00 52.12 C ATOM 350 CD1 ILE A 23 19.726 -2.521 -0.518 1.00 2.34 C ATOM 0 H ILE A 23 21.874 1.196 -2.375 1.00 10.12 H new ATOM 0 HA ILE A 23 21.806 -1.680 -1.941 1.00 24.11 H new ATOM 0 HB ILE A 23 19.429 -0.066 -2.943 1.00 23.12 H new ATOM 0 HG12 ILE A 23 19.613 -0.391 -0.495 1.00 13.22 H new ATOM 0 HG13 ILE A 23 18.206 -1.179 -1.181 1.00 13.22 H new ATOM 0 HG21 ILE A 23 18.379 -2.226 -3.491 1.00 52.12 H new ATOM 0 HG22 ILE A 23 19.837 -1.937 -4.470 1.00 52.12 H new ATOM 0 HG23 ILE A 23 19.899 -3.062 -3.093 1.00 52.12 H new ATOM 0 HD11 ILE A 23 19.292 -2.612 0.478 1.00 2.34 H new ATOM 0 HD12 ILE A 23 19.384 -3.348 -1.140 1.00 2.34 H new ATOM 0 HD13 ILE A 23 20.813 -2.548 -0.443 1.00 2.34 H new ATOM 362 N ALA A 24 21.548 0.156 -4.698 1.00 53.50 N ATOM 363 CA ALA A 24 22.004 0.269 -6.078 1.00 34.11 C ATOM 364 C ALA A 24 21.712 1.656 -6.641 1.00 63.21 C ATOM 365 O ALA A 24 20.934 1.820 -7.581 1.00 62.40 O ATOM 366 CB ALA A 24 21.348 -0.801 -6.939 1.00 5.20 C ATOM 0 H ALA A 24 20.919 0.901 -4.400 1.00 53.50 H new ATOM 0 HA ALA A 24 23.084 0.120 -6.092 1.00 34.11 H new ATOM 0 HB1 ALA A 24 21.697 -0.705 -7.967 1.00 5.20 H new ATOM 0 HB2 ALA A 24 21.611 -1.787 -6.557 1.00 5.20 H new ATOM 0 HB3 ALA A 24 20.265 -0.678 -6.911 1.00 5.20 H new ATOM 372 N PRO A 25 22.350 2.680 -6.054 1.00 72.51 N ATOM 373 CA PRO A 25 22.174 4.071 -6.481 1.00 64.24 C ATOM 374 C PRO A 25 22.795 4.340 -7.848 1.00 53.11 C ATOM 375 O PRO A 25 24.000 4.563 -7.961 1.00 43.04 O ATOM 376 CB PRO A 25 22.902 4.869 -5.397 1.00 43.30 C ATOM 377 CG PRO A 25 23.913 3.924 -4.845 1.00 1.30 C ATOM 378 CD PRO A 25 23.292 2.558 -4.929 1.00 35.34 C ATOM 0 HA PRO A 25 21.122 4.335 -6.590 1.00 64.24 H new ATOM 0 HB2 PRO A 25 23.376 5.758 -5.812 1.00 43.30 H new ATOM 0 HB3 PRO A 25 22.212 5.207 -4.624 1.00 43.30 H new ATOM 0 HG2 PRO A 25 24.840 3.967 -5.416 1.00 1.30 H new ATOM 0 HG3 PRO A 25 24.162 4.177 -3.814 1.00 1.30 H new ATOM 0 HD2 PRO A 25 24.040 1.787 -5.113 1.00 35.34 H new ATOM 0 HD3 PRO A 25 22.781 2.291 -4.004 1.00 35.34 H new ATOM 386 N LYS A 26 21.964 4.319 -8.884 1.00 74.35 N ATOM 387 CA LYS A 26 22.429 4.562 -10.245 1.00 3.35 C ATOM 388 C LYS A 26 22.224 6.022 -10.637 1.00 34.12 C ATOM 389 O LYS A 26 21.979 6.334 -11.802 1.00 62.15 O ATOM 390 CB LYS A 26 21.693 3.650 -11.229 1.00 5.14 C ATOM 391 CG LYS A 26 20.199 3.910 -11.298 1.00 53.51 C ATOM 392 CD LYS A 26 19.412 2.616 -11.424 1.00 45.34 C ATOM 393 CE LYS A 26 18.646 2.303 -10.149 1.00 11.14 C ATOM 394 NZ LYS A 26 17.877 1.033 -10.261 1.00 71.13 N ATOM 0 H LYS A 26 20.963 4.136 -8.807 1.00 74.35 H new ATOM 0 HA LYS A 26 23.495 4.340 -10.283 1.00 3.35 H new ATOM 0 HB2 LYS A 26 22.122 3.780 -12.222 1.00 5.14 H new ATOM 0 HB3 LYS A 26 21.860 2.611 -10.943 1.00 5.14 H new ATOM 0 HG2 LYS A 26 19.880 4.445 -10.403 1.00 53.51 H new ATOM 0 HG3 LYS A 26 19.980 4.554 -12.149 1.00 53.51 H new ATOM 0 HD2 LYS A 26 18.715 2.693 -12.259 1.00 45.34 H new ATOM 0 HD3 LYS A 26 20.093 1.796 -11.651 1.00 45.34 H new ATOM 0 HE2 LYS A 26 19.344 2.233 -9.314 1.00 11.14 H new ATOM 0 HE3 LYS A 26 17.963 3.122 -9.925 1.00 11.14 H new ATOM 0 HZ1 LYS A 26 17.369 0.855 -9.371 1.00 71.13 H new ATOM 0 HZ2 LYS A 26 17.193 1.109 -11.041 1.00 71.13 H new ATOM 0 HZ3 LYS A 26 18.531 0.247 -10.449 1.00 71.13 H new ATOM 408 N LYS A 27 22.326 6.913 -9.657 1.00 15.23 N ATOM 409 CA LYS A 27 22.154 8.341 -9.899 1.00 73.30 C ATOM 410 C LYS A 27 23.445 8.963 -10.420 1.00 10.41 C ATOM 411 O LYS A 27 24.540 8.593 -9.995 1.00 73.34 O ATOM 412 CB LYS A 27 21.716 9.048 -8.614 1.00 72.15 C ATOM 413 CG LYS A 27 20.456 8.465 -7.998 1.00 71.23 C ATOM 414 CD LYS A 27 20.778 7.570 -6.813 1.00 75.33 C ATOM 415 CE LYS A 27 20.503 8.273 -5.493 1.00 4.12 C ATOM 416 NZ LYS A 27 19.051 8.536 -5.296 1.00 0.34 N ATOM 0 H LYS A 27 22.527 6.671 -8.687 1.00 15.23 H new ATOM 0 HA LYS A 27 21.380 8.466 -10.656 1.00 73.30 H new ATOM 0 HB2 LYS A 27 22.525 8.994 -7.886 1.00 72.15 H new ATOM 0 HB3 LYS A 27 21.550 10.104 -8.829 1.00 72.15 H new ATOM 0 HG2 LYS A 27 19.799 9.273 -7.677 1.00 71.23 H new ATOM 0 HG3 LYS A 27 19.913 7.893 -8.750 1.00 71.23 H new ATOM 0 HD2 LYS A 27 20.183 6.659 -6.872 1.00 75.33 H new ATOM 0 HD3 LYS A 27 21.825 7.271 -6.856 1.00 75.33 H new ATOM 0 HE2 LYS A 27 20.876 7.661 -4.671 1.00 4.12 H new ATOM 0 HE3 LYS A 27 21.050 9.215 -5.463 1.00 4.12 H new ATOM 0 HZ1 LYS A 27 18.846 8.610 -4.279 1.00 0.34 H new ATOM 0 HZ2 LYS A 27 18.793 9.427 -5.767 1.00 0.34 H new ATOM 0 HZ3 LYS A 27 18.498 7.756 -5.705 1.00 0.34 H new TER 430 LYS A 27