USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 222 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+ -156:sc= -0.175 (180deg=-0.808) USER MOD Single : A 2 LYS NZ :NH3+ 160:sc= 0.00935 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 89:sc= 0.123 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 2.167 -0.131 0.079 1.00 23.32 N ATOM 2 CA VAL A 1 2.139 0.026 -1.370 1.00 4.20 C ATOM 3 C VAL A 1 2.538 1.440 -1.777 1.00 11.32 C ATOM 4 O VAL A 1 2.213 2.411 -1.092 1.00 73.51 O ATOM 5 CB VAL A 1 0.744 -0.287 -1.942 1.00 11.32 C ATOM 6 CG1 VAL A 1 0.801 -0.402 -3.457 1.00 41.44 C ATOM 7 CG2 VAL A 1 0.188 -1.561 -1.323 1.00 4.51 C ATOM 0 H1 VAL A 1 2.298 -1.135 0.317 1.00 23.32 H new ATOM 0 H2 VAL A 1 2.954 0.423 0.473 1.00 23.32 H new ATOM 0 H3 VAL A 1 1.270 0.206 0.482 1.00 23.32 H new ATOM 0 HA VAL A 1 2.858 -0.683 -1.779 1.00 4.20 H new ATOM 0 HB VAL A 1 0.074 0.535 -1.689 1.00 11.32 H new ATOM 0 HG11 VAL A 1 -0.194 -0.623 -3.843 1.00 41.44 H new ATOM 0 HG12 VAL A 1 1.153 0.539 -3.880 1.00 41.44 H new ATOM 0 HG13 VAL A 1 1.485 -1.204 -3.736 1.00 41.44 H new ATOM 0 HG21 VAL A 1 -0.798 -1.767 -1.739 1.00 4.51 H new ATOM 0 HG22 VAL A 1 0.856 -2.394 -1.543 1.00 4.51 H new ATOM 0 HG23 VAL A 1 0.108 -1.436 -0.243 1.00 4.51 H new ATOM 17 N LYS A 2 3.244 1.551 -2.897 1.00 23.12 N ATOM 18 CA LYS A 2 3.687 2.847 -3.398 1.00 71.40 C ATOM 19 C LYS A 2 2.557 3.561 -4.132 1.00 73.13 C ATOM 20 O LYS A 2 2.593 4.777 -4.314 1.00 51.04 O ATOM 21 CB LYS A 2 4.886 2.672 -4.332 1.00 44.42 C ATOM 22 CG LYS A 2 4.511 2.181 -5.719 1.00 54.15 C ATOM 23 CD LYS A 2 4.273 3.338 -6.675 1.00 41.14 C ATOM 24 CE LYS A 2 5.544 3.715 -7.421 1.00 1.21 C ATOM 25 NZ LYS A 2 5.280 4.705 -8.502 1.00 23.21 N ATOM 0 H LYS A 2 3.522 0.758 -3.476 1.00 23.12 H new ATOM 0 HA LYS A 2 3.985 3.457 -2.545 1.00 71.40 H new ATOM 0 HB2 LYS A 2 5.408 3.625 -4.422 1.00 44.42 H new ATOM 0 HB3 LYS A 2 5.585 1.967 -3.883 1.00 44.42 H new ATOM 0 HG2 LYS A 2 5.306 1.544 -6.108 1.00 54.15 H new ATOM 0 HG3 LYS A 2 3.612 1.567 -5.658 1.00 54.15 H new ATOM 0 HD2 LYS A 2 3.497 3.066 -7.390 1.00 41.14 H new ATOM 0 HD3 LYS A 2 3.906 4.201 -6.119 1.00 41.14 H new ATOM 0 HE2 LYS A 2 6.268 4.128 -6.719 1.00 1.21 H new ATOM 0 HE3 LYS A 2 5.992 2.819 -7.851 1.00 1.21 H new ATOM 0 HZ1 LYS A 2 6.166 5.186 -8.756 1.00 23.21 H new ATOM 0 HZ2 LYS A 2 4.901 4.214 -9.337 1.00 23.21 H new ATOM 0 HZ3 LYS A 2 4.588 5.406 -8.169 1.00 23.21 H new ATOM 39 N GLY A 3 1.553 2.796 -4.551 1.00 14.40 N ATOM 40 CA GLY A 3 0.425 3.374 -5.259 1.00 45.32 C ATOM 41 C GLY A 3 -0.397 4.299 -4.384 1.00 30.12 C ATOM 42 O GLY A 3 -0.912 5.314 -4.853 1.00 73.43 O ATOM 0 H GLY A 3 1.501 1.787 -4.413 1.00 14.40 H new ATOM 0 HA2 GLY A 3 0.788 3.927 -6.125 1.00 45.32 H new ATOM 0 HA3 GLY A 3 -0.212 2.574 -5.636 1.00 45.32 H new ATOM 46 N ARG A 4 -0.522 3.948 -3.108 1.00 60.52 N ATOM 47 CA ARG A 4 -1.290 4.752 -2.166 1.00 34.11 C ATOM 48 C ARG A 4 -0.614 6.098 -1.923 1.00 13.14 C ATOM 49 O ARG A 4 -1.280 7.130 -1.829 1.00 62.12 O ATOM 50 CB ARG A 4 -1.455 4.005 -0.841 1.00 13.20 C ATOM 51 CG ARG A 4 -1.951 2.578 -1.004 1.00 73.30 C ATOM 52 CD ARG A 4 -3.370 2.540 -1.550 1.00 70.11 C ATOM 53 NE ARG A 4 -4.349 2.982 -0.561 1.00 12.20 N ATOM 54 CZ ARG A 4 -4.777 2.222 0.441 1.00 62.22 C ATOM 55 NH1 ARG A 4 -4.313 0.988 0.586 1.00 54.15 N ATOM 56 NH2 ARG A 4 -5.670 2.696 1.301 1.00 64.54 N ATOM 0 H ARG A 4 -0.101 3.112 -2.703 1.00 60.52 H new ATOM 0 HA ARG A 4 -2.274 4.932 -2.598 1.00 34.11 H new ATOM 0 HB2 ARG A 4 -0.498 3.991 -0.320 1.00 13.20 H new ATOM 0 HB3 ARG A 4 -2.153 4.553 -0.209 1.00 13.20 H new ATOM 0 HG2 ARG A 4 -1.287 2.035 -1.677 1.00 73.30 H new ATOM 0 HG3 ARG A 4 -1.917 2.068 -0.042 1.00 73.30 H new ATOM 0 HD2 ARG A 4 -3.435 3.175 -2.434 1.00 70.11 H new ATOM 0 HD3 ARG A 4 -3.609 1.525 -1.868 1.00 70.11 H new ATOM 0 HE ARG A 4 -4.725 3.926 -0.644 1.00 12.20 H new ATOM 0 HH11 ARG A 4 -3.626 0.621 -0.073 1.00 54.15 H new ATOM 0 HH12 ARG A 4 -4.643 0.406 1.356 1.00 54.15 H new ATOM 0 HH21 ARG A 4 -6.028 3.645 1.193 1.00 64.54 H new ATOM 0 HH22 ARG A 4 -5.998 2.111 2.070 1.00 64.54 H new ATOM 70 N ILE A 5 0.710 6.079 -1.821 1.00 3.13 N ATOM 71 CA ILE A 5 1.476 7.298 -1.589 1.00 34.21 C ATOM 72 C ILE A 5 1.781 8.013 -2.901 1.00 12.14 C ATOM 73 O ILE A 5 2.085 9.206 -2.913 1.00 0.01 O ATOM 74 CB ILE A 5 2.799 7.001 -0.859 1.00 50.30 C ATOM 75 CG1 ILE A 5 3.475 8.306 -0.433 1.00 42.11 C ATOM 76 CG2 ILE A 5 3.724 6.185 -1.750 1.00 12.23 C ATOM 77 CD1 ILE A 5 3.725 8.399 1.056 1.00 53.31 C ATOM 0 H ILE A 5 1.275 5.233 -1.895 1.00 3.13 H new ATOM 0 HA ILE A 5 0.861 7.943 -0.961 1.00 34.21 H new ATOM 0 HB ILE A 5 2.581 6.418 0.036 1.00 50.30 H new ATOM 0 HG12 ILE A 5 4.425 8.402 -0.959 1.00 42.11 H new ATOM 0 HG13 ILE A 5 2.853 9.146 -0.742 1.00 42.11 H new ATOM 0 HG21 ILE A 5 4.655 5.983 -1.220 1.00 12.23 H new ATOM 0 HG22 ILE A 5 3.242 5.242 -2.009 1.00 12.23 H new ATOM 0 HG23 ILE A 5 3.939 6.744 -2.661 1.00 12.23 H new ATOM 0 HD11 ILE A 5 4.206 9.350 1.285 1.00 53.31 H new ATOM 0 HD12 ILE A 5 2.776 8.335 1.589 1.00 53.31 H new ATOM 0 HD13 ILE A 5 4.373 7.580 1.368 1.00 53.31 H new ATOM 89 N ASP A 6 1.696 7.277 -4.003 1.00 54.01 N ATOM 90 CA ASP A 6 1.960 7.841 -5.322 1.00 13.44 C ATOM 91 C ASP A 6 0.871 8.835 -5.715 1.00 61.14 C ATOM 92 O ASP A 6 1.145 9.848 -6.358 1.00 72.02 O ATOM 93 CB ASP A 6 2.054 6.729 -6.367 1.00 20.54 C ATOM 94 CG ASP A 6 2.109 7.267 -7.783 1.00 3.24 C ATOM 95 OD1 ASP A 6 1.046 7.649 -8.314 1.00 13.34 O ATOM 96 OD2 ASP A 6 3.216 7.306 -8.360 1.00 61.03 O ATOM 0 H ASP A 6 1.446 6.288 -4.010 1.00 54.01 H new ATOM 0 HA ASP A 6 2.912 8.370 -5.280 1.00 13.44 H new ATOM 0 HB2 ASP A 6 2.943 6.129 -6.175 1.00 20.54 H new ATOM 0 HB3 ASP A 6 1.194 6.067 -6.266 1.00 20.54 H new ATOM 101 N ALA A 7 -0.364 8.537 -5.326 1.00 71.30 N ATOM 102 CA ALA A 7 -1.494 9.404 -5.637 1.00 65.14 C ATOM 103 C ALA A 7 -1.290 10.800 -5.058 1.00 32.42 C ATOM 104 O ALA A 7 -1.321 11.804 -5.769 1.00 51.01 O ATOM 105 CB ALA A 7 -2.786 8.796 -5.113 1.00 70.24 C ATOM 0 H ALA A 7 -0.608 7.701 -4.795 1.00 71.30 H new ATOM 0 HA ALA A 7 -1.563 9.495 -6.721 1.00 65.14 H new ATOM 0 HB1 ALA A 7 -3.621 9.454 -5.352 1.00 70.24 H new ATOM 0 HB2 ALA A 7 -2.945 7.823 -5.579 1.00 70.24 H new ATOM 0 HB3 ALA A 7 -2.719 8.674 -4.032 1.00 70.24 H new ATOM 111 N PRO A 8 -1.078 10.867 -3.735 1.00 60.31 N ATOM 112 CA PRO A 8 -0.866 12.135 -3.031 1.00 23.33 C ATOM 113 C PRO A 8 0.475 12.773 -3.377 1.00 61.13 C ATOM 114 O PRO A 8 0.617 13.996 -3.351 1.00 33.41 O ATOM 115 CB PRO A 8 -0.900 11.731 -1.555 1.00 30.43 C ATOM 116 CG PRO A 8 -0.500 10.296 -1.545 1.00 65.33 C ATOM 117 CD PRO A 8 -1.028 9.710 -2.825 1.00 73.13 C ATOM 0 HA PRO A 8 -1.614 12.881 -3.301 1.00 23.33 H new ATOM 0 HB2 PRO A 8 -0.214 12.337 -0.963 1.00 30.43 H new ATOM 0 HB3 PRO A 8 -1.894 11.868 -1.130 1.00 30.43 H new ATOM 0 HG2 PRO A 8 0.584 10.193 -1.487 1.00 65.33 H new ATOM 0 HG3 PRO A 8 -0.916 9.781 -0.679 1.00 65.33 H new ATOM 0 HD2 PRO A 8 -0.375 8.926 -3.208 1.00 73.13 H new ATOM 0 HD3 PRO A 8 -2.013 9.265 -2.687 1.00 73.13 H new ATOM 125 N ASP A 9 1.456 11.938 -3.702 1.00 70.02 N ATOM 126 CA ASP A 9 2.786 12.421 -4.056 1.00 13.23 C ATOM 127 C ASP A 9 2.823 12.898 -5.504 1.00 63.34 C ATOM 128 O ASP A 9 3.735 13.621 -5.908 1.00 33.34 O ATOM 129 CB ASP A 9 3.826 11.320 -3.841 1.00 15.42 C ATOM 130 CG ASP A 9 4.100 11.062 -2.372 1.00 71.13 C ATOM 131 OD1 ASP A 9 3.190 11.293 -1.549 1.00 33.33 O ATOM 132 OD2 ASP A 9 5.225 10.628 -2.047 1.00 15.02 O ATOM 0 H ASP A 9 1.355 10.923 -3.728 1.00 70.02 H new ATOM 0 HA ASP A 9 3.024 13.265 -3.408 1.00 13.23 H new ATOM 0 HB2 ASP A 9 3.479 10.399 -4.310 1.00 15.42 H new ATOM 0 HB3 ASP A 9 4.755 11.600 -4.337 1.00 15.42 H new ATOM 137 N PHE A 10 1.828 12.487 -6.283 1.00 52.00 N ATOM 138 CA PHE A 10 1.748 12.870 -7.688 1.00 0.22 C ATOM 139 C PHE A 10 1.718 14.388 -7.837 1.00 4.54 C ATOM 140 O PHE A 10 2.529 14.984 -8.546 1.00 63.03 O ATOM 141 CB PHE A 10 0.504 12.259 -8.335 1.00 72.42 C ATOM 142 CG PHE A 10 0.797 11.499 -9.597 1.00 72.51 C ATOM 143 CD1 PHE A 10 1.679 10.430 -9.589 1.00 12.00 C ATOM 144 CD2 PHE A 10 0.191 11.853 -10.792 1.00 34.14 C ATOM 145 CE1 PHE A 10 1.950 9.728 -10.748 1.00 45.24 C ATOM 146 CE2 PHE A 10 0.458 11.155 -11.954 1.00 30.41 C ATOM 147 CZ PHE A 10 1.340 10.092 -11.933 1.00 31.34 C ATOM 0 H PHE A 10 1.066 11.889 -5.965 1.00 52.00 H new ATOM 0 HA PHE A 10 2.636 12.490 -8.193 1.00 0.22 H new ATOM 0 HB2 PHE A 10 0.024 11.590 -7.621 1.00 72.42 H new ATOM 0 HB3 PHE A 10 -0.208 13.054 -8.556 1.00 72.42 H new ATOM 0 HD1 PHE A 10 2.160 10.142 -8.666 1.00 12.00 H new ATOM 0 HD2 PHE A 10 -0.498 12.684 -10.815 1.00 34.14 H new ATOM 0 HE1 PHE A 10 2.638 8.896 -10.728 1.00 45.24 H new ATOM 0 HE2 PHE A 10 -0.023 11.440 -12.878 1.00 30.41 H new ATOM 0 HZ PHE A 10 1.552 9.547 -12.841 1.00 31.34 H new ATOM 157 N PRO A 11 0.761 15.031 -7.152 1.00 13.02 N ATOM 158 CA PRO A 11 0.601 16.488 -7.191 1.00 63.31 C ATOM 159 C PRO A 11 1.736 17.214 -6.477 1.00 50.52 C ATOM 160 O PRO A 11 2.063 18.353 -6.811 1.00 2.35 O ATOM 161 CB PRO A 11 -0.724 16.719 -6.462 1.00 15.32 C ATOM 162 CG PRO A 11 -0.873 15.541 -5.562 1.00 44.20 C ATOM 163 CD PRO A 11 -0.240 14.385 -6.286 1.00 71.01 C ATOM 0 HA PRO A 11 0.614 16.873 -8.211 1.00 63.31 H new ATOM 0 HB2 PRO A 11 -0.707 17.650 -5.895 1.00 15.32 H new ATOM 0 HB3 PRO A 11 -1.555 16.788 -7.164 1.00 15.32 H new ATOM 0 HG2 PRO A 11 -0.383 15.717 -4.604 1.00 44.20 H new ATOM 0 HG3 PRO A 11 -1.924 15.341 -5.351 1.00 44.20 H new ATOM 0 HD2 PRO A 11 0.222 13.682 -5.593 1.00 71.01 H new ATOM 0 HD3 PRO A 11 -0.973 13.825 -6.867 1.00 71.01 H new ATOM 171 N SER A 12 2.333 16.549 -5.494 1.00 20.51 N ATOM 172 CA SER A 12 3.429 17.133 -4.731 1.00 25.14 C ATOM 173 C SER A 12 4.752 16.982 -5.476 1.00 72.35 C ATOM 174 O SER A 12 5.726 17.675 -5.183 1.00 15.20 O ATOM 175 CB SER A 12 3.529 16.473 -3.354 1.00 1.01 C ATOM 176 OG SER A 12 3.036 17.331 -2.340 1.00 52.40 O ATOM 0 H SER A 12 2.076 15.605 -5.207 1.00 20.51 H new ATOM 0 HA SER A 12 3.223 18.196 -4.603 1.00 25.14 H new ATOM 0 HB2 SER A 12 2.964 15.541 -3.352 1.00 1.01 H new ATOM 0 HB3 SER A 12 4.568 16.217 -3.145 1.00 1.01 H new ATOM 0 HG SER A 12 3.109 16.885 -1.470 1.00 52.40 H new ATOM 182 N SER A 13 4.778 16.070 -6.443 1.00 32.40 N ATOM 183 CA SER A 13 5.981 15.823 -7.229 1.00 52.34 C ATOM 184 C SER A 13 6.447 17.100 -7.923 1.00 24.23 C ATOM 185 O SER A 13 7.603 17.510 -7.813 1.00 22.44 O ATOM 186 CB SER A 13 5.722 14.731 -8.268 1.00 73.34 C ATOM 187 OG SER A 13 6.659 13.675 -8.143 1.00 13.01 O ATOM 0 H SER A 13 3.979 15.490 -6.701 1.00 32.40 H new ATOM 0 HA SER A 13 6.767 15.490 -6.551 1.00 52.34 H new ATOM 0 HB2 SER A 13 4.712 14.341 -8.146 1.00 73.34 H new ATOM 0 HB3 SER A 13 5.781 15.157 -9.270 1.00 73.34 H new ATOM 0 HG SER A 13 6.471 12.989 -8.817 1.00 13.01 H new ATOM 193 N PRO A 14 5.527 17.744 -8.655 1.00 41.52 N ATOM 194 CA PRO A 14 5.819 18.984 -9.381 1.00 45.10 C ATOM 195 C PRO A 14 6.043 20.166 -8.444 1.00 23.35 C ATOM 196 O PRO A 14 6.703 21.140 -8.804 1.00 71.03 O ATOM 197 CB PRO A 14 4.564 19.204 -10.228 1.00 35.11 C ATOM 198 CG PRO A 14 3.480 18.499 -9.488 1.00 75.10 C ATOM 199 CD PRO A 14 4.130 17.313 -8.831 1.00 2.22 C ATOM 0 HA PRO A 14 6.736 18.907 -9.965 1.00 45.10 H new ATOM 0 HB2 PRO A 14 4.342 20.265 -10.339 1.00 35.11 H new ATOM 0 HB3 PRO A 14 4.687 18.797 -11.232 1.00 35.11 H new ATOM 0 HG2 PRO A 14 3.024 19.155 -8.746 1.00 75.10 H new ATOM 0 HG3 PRO A 14 2.687 18.183 -10.165 1.00 75.10 H new ATOM 0 HD2 PRO A 14 3.660 17.074 -7.877 1.00 2.22 H new ATOM 0 HD3 PRO A 14 4.060 16.421 -9.453 1.00 2.22 H new ATOM 207 N ALA A 15 5.490 20.072 -7.239 1.00 3.33 N ATOM 208 CA ALA A 15 5.632 21.133 -6.249 1.00 20.22 C ATOM 209 C ALA A 15 6.977 21.042 -5.536 1.00 42.33 C ATOM 210 O ALA A 15 7.636 22.056 -5.303 1.00 12.30 O ATOM 211 CB ALA A 15 4.494 21.070 -5.241 1.00 74.13 C ATOM 0 H ALA A 15 4.940 19.273 -6.925 1.00 3.33 H new ATOM 0 HA ALA A 15 5.590 22.090 -6.770 1.00 20.22 H new ATOM 0 HB1 ALA A 15 4.613 21.868 -4.508 1.00 74.13 H new ATOM 0 HB2 ALA A 15 3.542 21.191 -5.759 1.00 74.13 H new ATOM 0 HB3 ALA A 15 4.510 20.106 -4.733 1.00 74.13 H new ATOM 217 N ILE A 16 7.379 19.823 -5.193 1.00 14.24 N ATOM 218 CA ILE A 16 8.646 19.602 -4.507 1.00 33.31 C ATOM 219 C ILE A 16 9.823 19.753 -5.465 1.00 33.15 C ATOM 220 O ILE A 16 10.895 20.222 -5.079 1.00 73.41 O ATOM 221 CB ILE A 16 8.700 18.204 -3.861 1.00 53.45 C ATOM 222 CG1 ILE A 16 9.890 18.106 -2.905 1.00 14.44 C ATOM 223 CG2 ILE A 16 8.785 17.129 -4.934 1.00 23.42 C ATOM 224 CD1 ILE A 16 9.664 18.813 -1.586 1.00 23.40 C ATOM 0 H ILE A 16 6.846 18.974 -5.379 1.00 14.24 H new ATOM 0 HA ILE A 16 8.718 20.358 -3.725 1.00 33.31 H new ATOM 0 HB ILE A 16 7.785 18.048 -3.289 1.00 53.45 H new ATOM 0 HG12 ILE A 16 10.106 17.055 -2.713 1.00 14.44 H new ATOM 0 HG13 ILE A 16 10.770 18.529 -3.389 1.00 14.44 H new ATOM 0 HG21 ILE A 16 8.822 16.147 -4.463 1.00 23.42 H new ATOM 0 HG22 ILE A 16 7.908 17.189 -5.579 1.00 23.42 H new ATOM 0 HG23 ILE A 16 9.685 17.280 -5.530 1.00 23.42 H new ATOM 0 HD11 ILE A 16 10.548 18.703 -0.958 1.00 23.40 H new ATOM 0 HD12 ILE A 16 9.478 19.872 -1.768 1.00 23.40 H new ATOM 0 HD13 ILE A 16 8.803 18.375 -1.081 1.00 23.40 H new ATOM 236 N LEU A 17 9.616 19.355 -6.715 1.00 32.21 N ATOM 237 CA LEU A 17 10.659 19.448 -7.730 1.00 24.40 C ATOM 238 C LEU A 17 10.832 20.887 -8.203 1.00 43.33 C ATOM 239 O LEU A 17 11.935 21.311 -8.546 1.00 24.41 O ATOM 240 CB LEU A 17 10.324 18.545 -8.918 1.00 60.24 C ATOM 241 CG LEU A 17 11.287 18.610 -10.104 1.00 44.30 C ATOM 242 CD1 LEU A 17 12.244 17.428 -10.081 1.00 13.13 C ATOM 243 CD2 LEU A 17 10.517 18.650 -11.416 1.00 31.33 C ATOM 0 H LEU A 17 8.735 18.965 -7.050 1.00 32.21 H new ATOM 0 HA LEU A 17 11.597 19.117 -7.283 1.00 24.40 H new ATOM 0 HB2 LEU A 17 10.283 17.515 -8.565 1.00 60.24 H new ATOM 0 HB3 LEU A 17 9.325 18.800 -9.272 1.00 60.24 H new ATOM 0 HG LEU A 17 11.872 19.526 -10.022 1.00 44.30 H new ATOM 0 HD11 LEU A 17 12.921 17.492 -10.933 1.00 13.13 H new ATOM 0 HD12 LEU A 17 12.821 17.445 -9.156 1.00 13.13 H new ATOM 0 HD13 LEU A 17 11.676 16.499 -10.138 1.00 13.13 H new ATOM 0 HD21 LEU A 17 11.219 18.696 -12.249 1.00 31.33 H new ATOM 0 HD22 LEU A 17 9.905 17.752 -11.506 1.00 31.33 H new ATOM 0 HD23 LEU A 17 9.874 19.530 -11.434 1.00 31.33 H new ATOM 255 N GLY A 18 9.734 21.636 -8.217 1.00 53.35 N ATOM 256 CA GLY A 18 9.786 23.021 -8.648 1.00 54.12 C ATOM 257 C GLY A 18 10.247 23.954 -7.546 1.00 52.11 C ATOM 258 O GLY A 18 10.834 25.002 -7.815 1.00 4.24 O ATOM 0 H GLY A 18 8.809 21.309 -7.938 1.00 53.35 H new ATOM 0 HA2 GLY A 18 10.461 23.108 -9.500 1.00 54.12 H new ATOM 0 HA3 GLY A 18 8.798 23.329 -8.991 1.00 54.12 H new ATOM 262 N LYS A 19 9.979 23.575 -6.301 1.00 62.42 N ATOM 263 CA LYS A 19 10.370 24.384 -5.153 1.00 51.33 C ATOM 264 C LYS A 19 11.843 24.177 -4.817 1.00 62.41 C ATOM 265 O LYS A 19 12.512 25.086 -4.327 1.00 52.01 O ATOM 266 CB LYS A 19 9.505 24.036 -3.940 1.00 10.33 C ATOM 267 CG LYS A 19 8.121 24.662 -3.980 1.00 23.55 C ATOM 268 CD LYS A 19 7.263 24.192 -2.817 1.00 23.42 C ATOM 269 CE LYS A 19 7.808 24.688 -1.486 1.00 73.01 C ATOM 270 NZ LYS A 19 6.884 24.379 -0.359 1.00 44.23 N ATOM 0 H LYS A 19 9.492 22.711 -6.061 1.00 62.42 H new ATOM 0 HA LYS A 19 10.219 25.432 -5.411 1.00 51.33 H new ATOM 0 HB2 LYS A 19 9.403 22.953 -3.876 1.00 10.33 H new ATOM 0 HB3 LYS A 19 10.016 24.362 -3.034 1.00 10.33 H new ATOM 0 HG2 LYS A 19 8.211 25.748 -3.952 1.00 23.55 H new ATOM 0 HG3 LYS A 19 7.632 24.407 -4.920 1.00 23.55 H new ATOM 0 HD2 LYS A 19 6.242 24.549 -2.949 1.00 23.42 H new ATOM 0 HD3 LYS A 19 7.221 23.103 -2.811 1.00 23.42 H new ATOM 0 HE2 LYS A 19 8.778 24.229 -1.297 1.00 73.01 H new ATOM 0 HE3 LYS A 19 7.970 25.765 -1.538 1.00 73.01 H new ATOM 0 HZ1 LYS A 19 7.291 24.733 0.530 1.00 44.23 H new ATOM 0 HZ2 LYS A 19 5.966 24.838 -0.527 1.00 44.23 H new ATOM 0 HZ3 LYS A 19 6.749 23.350 -0.293 1.00 44.23 H new ATOM 284 N ALA A 20 12.343 22.975 -5.085 1.00 72.41 N ATOM 285 CA ALA A 20 13.738 22.649 -4.814 1.00 54.42 C ATOM 286 C ALA A 20 14.673 23.446 -5.718 1.00 14.45 C ATOM 287 O ALA A 20 15.723 23.915 -5.280 1.00 40.13 O ATOM 288 CB ALA A 20 13.975 21.157 -4.991 1.00 25.14 C ATOM 0 H ALA A 20 11.802 22.211 -5.490 1.00 72.41 H new ATOM 0 HA ALA A 20 13.955 22.920 -3.781 1.00 54.42 H new ATOM 0 HB1 ALA A 20 15.021 20.928 -4.786 1.00 25.14 H new ATOM 0 HB2 ALA A 20 13.340 20.603 -4.300 1.00 25.14 H new ATOM 0 HB3 ALA A 20 13.735 20.869 -6.015 1.00 25.14 H new ATOM 294 N ALA A 21 14.284 23.595 -6.980 1.00 12.34 N ATOM 295 CA ALA A 21 15.087 24.337 -7.944 1.00 31.21 C ATOM 296 C ALA A 21 15.090 25.828 -7.625 1.00 35.00 C ATOM 297 O ALA A 21 16.104 26.507 -7.786 1.00 64.23 O ATOM 298 CB ALA A 21 14.571 24.098 -9.355 1.00 70.22 C ATOM 0 H ALA A 21 13.418 23.212 -7.359 1.00 12.34 H new ATOM 0 HA ALA A 21 16.114 23.977 -7.878 1.00 31.21 H new ATOM 0 HB1 ALA A 21 15.180 24.658 -10.065 1.00 70.22 H new ATOM 0 HB2 ALA A 21 14.628 23.035 -9.588 1.00 70.22 H new ATOM 0 HB3 ALA A 21 13.535 24.430 -9.425 1.00 70.22 H new ATOM 304 N THR A 22 13.947 26.334 -7.172 1.00 35.42 N ATOM 305 CA THR A 22 13.817 27.745 -6.832 1.00 74.11 C ATOM 306 C THR A 22 14.390 28.033 -5.449 1.00 73.42 C ATOM 307 O THR A 22 14.767 29.165 -5.146 1.00 74.23 O ATOM 308 CB THR A 22 12.345 28.199 -6.870 1.00 61.31 C ATOM 309 OG1 THR A 22 11.802 27.991 -8.179 1.00 31.24 O ATOM 310 CG2 THR A 22 12.222 29.667 -6.492 1.00 34.14 C ATOM 0 H THR A 22 13.098 25.787 -7.032 1.00 35.42 H new ATOM 0 HA THR A 22 14.381 28.303 -7.579 1.00 74.11 H new ATOM 0 HB THR A 22 11.786 27.606 -6.147 1.00 61.31 H new ATOM 0 HG1 THR A 22 11.432 27.086 -8.240 1.00 31.24 H new ATOM 0 HG21 THR A 22 11.174 29.965 -6.526 1.00 34.14 H new ATOM 0 HG22 THR A 22 12.610 29.817 -5.484 1.00 34.14 H new ATOM 0 HG23 THR A 22 12.794 30.273 -7.195 1.00 34.14 H new ATOM 318 N ASP A 23 14.453 27.001 -4.614 1.00 42.41 N ATOM 319 CA ASP A 23 14.983 27.143 -3.263 1.00 13.42 C ATOM 320 C ASP A 23 16.508 27.184 -3.278 1.00 74.40 C ATOM 321 O ASP A 23 17.127 27.937 -2.526 1.00 72.43 O ATOM 322 CB ASP A 23 14.499 25.992 -2.379 1.00 42.41 C ATOM 323 CG ASP A 23 13.127 26.252 -1.789 1.00 41.32 C ATOM 324 OD1 ASP A 23 12.754 27.436 -1.656 1.00 12.33 O ATOM 325 OD2 ASP A 23 12.427 25.272 -1.460 1.00 71.21 O ATOM 0 H ASP A 23 14.144 26.058 -4.849 1.00 42.41 H new ATOM 0 HA ASP A 23 14.617 28.084 -2.853 1.00 13.42 H new ATOM 0 HB2 ASP A 23 14.471 25.074 -2.966 1.00 42.41 H new ATOM 0 HB3 ASP A 23 15.214 25.832 -1.572 1.00 42.41 H new ATOM 330 N VAL A 24 17.107 26.367 -4.139 1.00 5.14 N ATOM 331 CA VAL A 24 18.560 26.309 -4.252 1.00 11.11 C ATOM 332 C VAL A 24 19.122 27.619 -4.793 1.00 13.14 C ATOM 333 O VAL A 24 20.159 28.099 -4.334 1.00 72.33 O ATOM 334 CB VAL A 24 19.006 25.155 -5.169 1.00 74.31 C ATOM 335 CG1 VAL A 24 20.517 25.164 -5.344 1.00 14.22 C ATOM 336 CG2 VAL A 24 18.533 23.820 -4.613 1.00 4.03 C ATOM 0 H VAL A 24 16.609 25.737 -4.768 1.00 5.14 H new ATOM 0 HA VAL A 24 18.949 26.137 -3.248 1.00 11.11 H new ATOM 0 HB VAL A 24 18.551 25.297 -6.149 1.00 74.31 H new ATOM 0 HG11 VAL A 24 20.813 24.341 -5.995 1.00 14.22 H new ATOM 0 HG12 VAL A 24 20.826 26.109 -5.790 1.00 14.22 H new ATOM 0 HG13 VAL A 24 20.997 25.048 -4.372 1.00 14.22 H new ATOM 0 HG21 VAL A 24 18.857 23.016 -5.273 1.00 4.03 H new ATOM 0 HG22 VAL A 24 18.958 23.668 -3.621 1.00 4.03 H new ATOM 0 HG23 VAL A 24 17.445 23.819 -4.546 1.00 4.03 H new ATOM 346 N VAL A 25 18.429 28.195 -5.771 1.00 24.33 N ATOM 347 CA VAL A 25 18.858 29.451 -6.374 1.00 11.13 C ATOM 348 C VAL A 25 18.717 30.608 -5.391 1.00 55.54 C ATOM 349 O VAL A 25 19.493 31.563 -5.425 1.00 31.41 O ATOM 350 CB VAL A 25 18.048 29.769 -7.644 1.00 73.25 C ATOM 351 CG1 VAL A 25 18.415 28.809 -8.766 1.00 34.22 C ATOM 352 CG2 VAL A 25 16.556 29.715 -7.352 1.00 72.20 C ATOM 0 H VAL A 25 17.569 27.812 -6.162 1.00 24.33 H new ATOM 0 HA VAL A 25 19.908 29.332 -6.642 1.00 11.13 H new ATOM 0 HB VAL A 25 18.295 30.780 -7.968 1.00 73.25 H new ATOM 0 HG11 VAL A 25 17.832 29.049 -9.655 1.00 34.22 H new ATOM 0 HG12 VAL A 25 19.477 28.902 -8.992 1.00 34.22 H new ATOM 0 HG13 VAL A 25 18.199 27.787 -8.456 1.00 34.22 H new ATOM 0 HG21 VAL A 25 15.999 29.942 -8.261 1.00 72.20 H new ATOM 0 HG22 VAL A 25 16.289 28.717 -7.003 1.00 72.20 H new ATOM 0 HG23 VAL A 25 16.309 30.447 -6.583 1.00 72.20 H new ATOM 362 N ALA A 26 17.720 30.517 -4.517 1.00 30.20 N ATOM 363 CA ALA A 26 17.478 31.555 -3.523 1.00 0.01 C ATOM 364 C ALA A 26 18.419 31.405 -2.332 1.00 50.13 C ATOM 365 O ALA A 26 18.840 32.394 -1.734 1.00 4.41 O ATOM 366 CB ALA A 26 16.029 31.516 -3.061 1.00 32.00 C ATOM 0 H ALA A 26 17.067 29.735 -4.477 1.00 30.20 H new ATOM 0 HA ALA A 26 17.674 32.521 -3.988 1.00 0.01 H new ATOM 0 HB1 ALA A 26 15.863 32.297 -2.319 1.00 32.00 H new ATOM 0 HB2 ALA A 26 15.371 31.680 -3.914 1.00 32.00 H new ATOM 0 HB3 ALA A 26 15.814 30.543 -2.619 1.00 32.00 H new ATOM 372 N ALA A 27 18.744 30.162 -1.994 1.00 33.34 N ATOM 373 CA ALA A 27 19.636 29.883 -0.875 1.00 71.01 C ATOM 374 C ALA A 27 21.003 30.522 -1.091 1.00 44.22 C ATOM 375 O ALA A 27 21.763 30.721 -0.143 1.00 13.01 O ATOM 376 CB ALA A 27 19.779 28.381 -0.675 1.00 53.44 C ATOM 0 H ALA A 27 18.403 29.332 -2.479 1.00 33.34 H new ATOM 0 HA ALA A 27 19.198 30.318 0.024 1.00 71.01 H new ATOM 0 HB1 ALA A 27 20.448 28.188 0.164 1.00 53.44 H new ATOM 0 HB2 ALA A 27 18.801 27.947 -0.467 1.00 53.44 H new ATOM 0 HB3 ALA A 27 20.191 27.931 -1.578 1.00 53.44 H new ATOM 382 N TRP A 28 21.311 30.841 -2.343 1.00 72.22 N ATOM 383 CA TRP A 28 22.588 31.457 -2.683 1.00 43.22 C ATOM 384 C TRP A 28 22.760 32.788 -1.959 1.00 64.13 C ATOM 385 O TRP A 28 23.882 33.235 -1.719 1.00 41.44 O ATOM 386 CB TRP A 28 22.690 31.668 -4.195 1.00 21.23 C ATOM 387 CG TRP A 28 24.054 31.378 -4.744 1.00 71.54 C ATOM 388 CD1 TRP A 28 25.131 32.218 -4.752 1.00 35.33 C ATOM 389 CD2 TRP A 28 24.486 30.163 -5.368 1.00 53.55 C ATOM 390 NE1 TRP A 28 26.206 31.599 -5.343 1.00 13.13 N ATOM 391 CE2 TRP A 28 25.836 30.338 -5.729 1.00 23.22 C ATOM 392 CE3 TRP A 28 23.864 28.946 -5.656 1.00 71.50 C ATOM 393 CZ2 TRP A 28 26.572 29.340 -6.362 1.00 61.13 C ATOM 394 CZ3 TRP A 28 24.595 27.956 -6.285 1.00 45.30 C ATOM 395 CH2 TRP A 28 25.938 28.158 -6.632 1.00 21.41 C ATOM 0 H TRP A 28 20.694 30.683 -3.139 1.00 72.22 H new ATOM 0 HA TRP A 28 23.384 30.785 -2.363 1.00 43.22 H new ATOM 0 HB2 TRP A 28 21.962 31.029 -4.694 1.00 21.23 H new ATOM 0 HB3 TRP A 28 22.423 32.698 -4.430 1.00 21.23 H new ATOM 0 HD1 TRP A 28 25.137 33.221 -4.352 1.00 35.33 H new ATOM 0 HE1 TRP A 28 27.130 32.012 -5.473 1.00 13.13 H new ATOM 0 HE3 TRP A 28 22.830 28.781 -5.392 1.00 71.50 H new ATOM 0 HZ2 TRP A 28 27.607 29.493 -6.630 1.00 61.13 H new ATOM 0 HZ3 TRP A 28 24.124 27.011 -6.513 1.00 45.30 H new ATOM 0 HH2 TRP A 28 26.483 27.365 -7.122 1.00 21.41 H new ATOM 406 N LYS A 29 21.643 33.417 -1.613 1.00 14.02 N ATOM 407 CA LYS A 29 21.669 34.697 -0.914 1.00 61.34 C ATOM 408 C LYS A 29 22.273 34.544 0.478 1.00 44.22 C ATOM 409 O LYS A 29 22.927 35.456 0.984 1.00 24.11 O ATOM 410 CB LYS A 29 20.255 35.272 -0.808 1.00 42.41 C ATOM 411 CG LYS A 29 19.393 34.579 0.232 1.00 33.12 C ATOM 412 CD LYS A 29 17.920 34.630 -0.140 1.00 4.40 C ATOM 413 CE LYS A 29 17.239 35.855 0.451 1.00 34.22 C ATOM 414 NZ LYS A 29 16.666 36.735 -0.605 1.00 31.22 N ATOM 0 H LYS A 29 20.707 33.061 -1.805 1.00 14.02 H new ATOM 0 HA LYS A 29 22.292 35.384 -1.487 1.00 61.34 H new ATOM 0 HB2 LYS A 29 20.320 36.333 -0.565 1.00 42.41 H new ATOM 0 HB3 LYS A 29 19.768 35.197 -1.780 1.00 42.41 H new ATOM 0 HG2 LYS A 29 19.708 33.540 0.333 1.00 33.12 H new ATOM 0 HG3 LYS A 29 19.541 35.053 1.202 1.00 33.12 H new ATOM 0 HD2 LYS A 29 17.818 34.643 -1.225 1.00 4.40 H new ATOM 0 HD3 LYS A 29 17.422 33.728 0.216 1.00 4.40 H new ATOM 0 HE2 LYS A 29 16.447 35.538 1.129 1.00 34.22 H new ATOM 0 HE3 LYS A 29 17.959 36.420 1.044 1.00 34.22 H new ATOM 0 HZ1 LYS A 29 16.211 37.558 -0.162 1.00 31.22 H new ATOM 0 HZ2 LYS A 29 17.426 37.058 -1.237 1.00 31.22 H new ATOM 0 HZ3 LYS A 29 15.961 36.204 -1.154 1.00 31.22 H new ATOM 428 N SER A 30 22.051 33.386 1.091 1.00 63.02 N ATOM 429 CA SER A 30 22.572 33.115 2.426 1.00 42.43 C ATOM 430 C SER A 30 24.096 33.046 2.410 1.00 2.24 C ATOM 431 O SER A 30 24.690 32.420 1.534 1.00 20.44 O ATOM 432 CB SER A 30 21.996 31.805 2.965 1.00 62.42 C ATOM 433 OG SER A 30 22.552 31.485 4.229 1.00 54.21 O ATOM 0 H SER A 30 21.514 32.620 0.685 1.00 63.02 H new ATOM 0 HA SER A 30 22.269 33.932 3.081 1.00 42.43 H new ATOM 0 HB2 SER A 30 20.913 31.889 3.051 1.00 62.42 H new ATOM 0 HB3 SER A 30 22.198 30.998 2.261 1.00 62.42 H new ATOM 0 HG SER A 30 22.166 30.644 4.553 1.00 54.21 H new TER 439 SER A 30