USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 185 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 2 LYS NZ :NH3+ 180:sc= 0 (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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N LYS A 2 3.361 1.560 -3.122 1.00 10.23 N ATOM 18 CA LYS A 2 3.786 2.876 -3.584 1.00 4.13 C ATOM 19 C LYS A 2 2.643 3.603 -4.283 1.00 55.24 C ATOM 20 O LYS A 2 2.667 4.825 -4.428 1.00 34.32 O ATOM 21 CB LYS A 2 4.979 2.745 -4.534 1.00 75.23 C ATOM 22 CG LYS A 2 4.594 2.296 -5.934 1.00 21.15 C ATOM 23 CD LYS A 2 4.337 3.481 -6.848 1.00 54.54 C ATOM 24 CE LYS A 2 5.597 3.896 -7.592 1.00 1.02 C ATOM 25 NZ LYS A 2 5.843 3.041 -8.786 1.00 24.01 N ATOM 0 HA LYS A 2 4.085 3.460 -2.713 1.00 4.13 H new ATOM 0 HB2 LYS A 2 5.490 3.706 -4.597 1.00 75.23 H new ATOM 0 HB3 LYS A 2 5.690 2.033 -4.115 1.00 75.23 H new ATOM 0 HG2 LYS A 2 5.390 1.679 -6.351 1.00 21.15 H new ATOM 0 HG3 LYS A 2 3.701 1.673 -5.885 1.00 21.15 H new ATOM 0 HD2 LYS A 2 3.557 3.226 -7.566 1.00 54.54 H new ATOM 0 HD3 LYS A 2 3.967 4.321 -6.260 1.00 54.54 H new ATOM 0 HE2 LYS A 2 5.509 4.937 -7.903 1.00 1.02 H new ATOM 0 HE3 LYS A 2 6.453 3.835 -6.919 1.00 1.02 H new ATOM 0 HZ1 LYS A 2 6.710 3.356 -9.266 1.00 24.01 H new ATOM 0 HZ2 LYS A 2 5.952 2.051 -8.487 1.00 24.01 H new ATOM 0 HZ3 LYS A 2 5.038 3.118 -9.440 1.00 24.01 H new ATOM 39 N GLY A 3 1.640 2.843 -4.715 1.00 42.41 N ATOM 40 CA GLY A 3 0.501 3.433 -5.393 1.00 52.50 C ATOM 41 C GLY A 3 -0.320 4.322 -4.480 1.00 55.32 C ATOM 42 O GLY A 3 -0.849 5.347 -4.912 1.00 34.23 O ATOM 0 H GLY A 3 1.597 1.830 -4.607 1.00 42.41 H new ATOM 0 HA2 GLY A 3 0.851 4.016 -6.245 1.00 52.50 H new ATOM 0 HA3 GLY A 3 -0.133 2.640 -5.789 1.00 52.50 H new ATOM 46 N ARG A 4 -0.429 3.929 -3.215 1.00 51.23 N ATOM 47 CA ARG A 4 -1.195 4.696 -2.240 1.00 4.30 C ATOM 48 C ARG A 4 -0.527 6.040 -1.960 1.00 74.32 C ATOM 49 O ARG A 4 -1.200 7.062 -1.827 1.00 15.23 O ATOM 50 CB ARG A 4 -1.340 3.906 -0.938 1.00 62.12 C ATOM 51 CG ARG A 4 -1.979 2.539 -1.123 1.00 43.35 C ATOM 52 CD ARG A 4 -3.394 2.655 -1.668 1.00 1.22 C ATOM 53 NE ARG A 4 -4.168 1.437 -1.443 1.00 51.34 N ATOM 54 CZ ARG A 4 -5.425 1.281 -1.844 1.00 42.03 C ATOM 55 NH1 ARG A 4 -6.046 2.260 -2.487 1.00 42.41 N ATOM 56 NH2 ARG A 4 -6.063 0.143 -1.603 1.00 22.10 N ATOM 0 H ARG A 4 0.003 3.084 -2.841 1.00 51.23 H new ATOM 0 HA ARG A 4 -2.185 4.881 -2.657 1.00 4.30 H new ATOM 0 HB2 ARG A 4 -0.355 3.780 -0.488 1.00 62.12 H new ATOM 0 HB3 ARG A 4 -1.939 4.486 -0.236 1.00 62.12 H new ATOM 0 HG2 ARG A 4 -1.373 1.942 -1.805 1.00 43.35 H new ATOM 0 HG3 ARG A 4 -1.997 2.013 -0.169 1.00 43.35 H new ATOM 0 HD2 ARG A 4 -3.897 3.497 -1.194 1.00 1.22 H new ATOM 0 HD3 ARG A 4 -3.355 2.868 -2.736 1.00 1.22 H new ATOM 0 HE ARG A 4 -3.719 0.664 -0.951 1.00 51.34 H new ATOM 0 HH11 ARG A 4 -5.559 3.136 -2.675 1.00 42.41 H new ATOM 0 HH12 ARG A 4 -7.011 2.137 -2.794 1.00 42.41 H new ATOM 0 HH21 ARG A 4 -5.588 -0.613 -1.109 1.00 22.10 H new ATOM 0 HH22 ARG A 4 -7.028 0.024 -1.911 1.00 22.10 H new ATOM 70 N ILE A 5 0.798 6.029 -1.872 1.00 44.03 N ATOM 71 CA ILE A 5 1.556 7.246 -1.609 1.00 52.20 C ATOM 72 C ILE A 5 1.842 8.006 -2.900 1.00 70.30 C ATOM 73 O ILE A 5 2.138 9.201 -2.877 1.00 33.41 O ATOM 74 CB ILE A 5 2.889 6.938 -0.902 1.00 32.12 C ATOM 75 CG1 ILE A 5 3.578 8.236 -0.477 1.00 11.23 C ATOM 76 CG2 ILE A 5 3.796 6.124 -1.813 1.00 12.23 C ATOM 77 CD1 ILE A 5 4.035 8.233 0.965 1.00 2.42 C ATOM 0 H ILE A 5 1.369 5.191 -1.979 1.00 44.03 H new ATOM 0 HA ILE A 5 0.942 7.864 -0.955 1.00 52.20 H new ATOM 0 HB ILE A 5 2.682 6.350 -0.008 1.00 32.12 H new ATOM 0 HG12 ILE A 5 4.439 8.409 -1.122 1.00 11.23 H new ATOM 0 HG13 ILE A 5 2.892 9.069 -0.631 1.00 11.23 H new ATOM 0 HG21 ILE A 5 4.734 5.914 -1.299 1.00 12.23 H new ATOM 0 HG22 ILE A 5 3.305 5.185 -2.070 1.00 12.23 H new ATOM 0 HG23 ILE A 5 3.999 6.689 -2.723 1.00 12.23 H new ATOM 0 HD11 ILE A 5 4.515 9.184 1.197 1.00 2.42 H new ATOM 0 HD12 ILE A 5 3.175 8.092 1.619 1.00 2.42 H new ATOM 0 HD13 ILE A 5 4.746 7.421 1.120 1.00 2.42 H new ATOM 89 N ASP A 6 1.750 7.305 -4.025 1.00 23.12 N ATOM 90 CA ASP A 6 1.996 7.913 -5.327 1.00 44.40 C ATOM 91 C ASP A 6 0.898 8.913 -5.676 1.00 60.21 C ATOM 92 O ASP A 6 1.160 9.950 -6.284 1.00 13.53 O ATOM 93 CB ASP A 6 2.085 6.836 -6.409 1.00 21.33 C ATOM 94 CG ASP A 6 2.109 7.420 -7.807 1.00 72.05 C ATOM 95 OD1 ASP A 6 3.175 7.921 -8.224 1.00 15.24 O ATOM 96 OD2 ASP A 6 1.062 7.375 -8.486 1.00 51.34 O ATOM 0 H ASP A 6 1.507 6.315 -4.061 1.00 23.12 H new ATOM 0 HA ASP A 6 2.946 8.446 -5.278 1.00 44.40 H new ATOM 0 HB2 ASP A 6 2.984 6.241 -6.252 1.00 21.33 H new ATOM 0 HB3 ASP A 6 1.235 6.160 -6.315 1.00 21.33 H new ATOM 101 N ALA A 7 -0.332 8.592 -5.289 1.00 30.24 N ATOM 102 CA ALA A 7 -1.470 9.462 -5.560 1.00 22.34 C ATOM 103 C ALA A 7 -1.270 10.838 -4.933 1.00 73.34 C ATOM 104 O ALA A 7 -1.313 11.866 -5.609 1.00 71.02 O ATOM 105 CB ALA A 7 -2.754 8.827 -5.046 1.00 24.11 C ATOM 0 H ALA A 7 -0.566 7.736 -4.787 1.00 30.24 H new ATOM 0 HA ALA A 7 -1.549 9.591 -6.639 1.00 22.34 H new ATOM 0 HB1 ALA A 7 -3.596 9.487 -5.255 1.00 24.11 H new ATOM 0 HB2 ALA A 7 -2.911 7.870 -5.544 1.00 24.11 H new ATOM 0 HB3 ALA A 7 -2.676 8.668 -3.970 1.00 24.11 H new ATOM 111 N PRO A 8 -1.048 10.860 -3.611 1.00 4.21 N ATOM 112 CA PRO A 8 -0.837 12.104 -2.865 1.00 13.33 C ATOM 113 C PRO A 8 0.497 12.763 -3.200 1.00 33.35 C ATOM 114 O PRO A 8 0.632 13.984 -3.129 1.00 53.41 O ATOM 115 CB PRO A 8 -0.857 11.649 -1.403 1.00 50.04 C ATOM 116 CG PRO A 8 -0.448 10.217 -1.447 1.00 43.31 C ATOM 117 CD PRO A 8 -0.983 9.673 -2.742 1.00 74.24 C ATOM 0 HA PRO A 8 -1.591 12.854 -3.103 1.00 13.33 H new ATOM 0 HB2 PRO A 8 -0.170 12.238 -0.795 1.00 50.04 H new ATOM 0 HB3 PRO A 8 -1.849 11.764 -0.966 1.00 50.04 H new ATOM 0 HG2 PRO A 8 0.637 10.119 -1.401 1.00 43.31 H new ATOM 0 HG3 PRO A 8 -0.853 9.669 -0.596 1.00 43.31 H new ATOM 0 HD2 PRO A 8 -0.328 8.907 -3.157 1.00 74.24 H new ATOM 0 HD3 PRO A 8 -1.964 9.217 -2.611 1.00 74.24 H new ATOM 125 N ASP A 9 1.479 11.946 -3.564 1.00 40.21 N ATOM 126 CA ASP A 9 2.803 12.450 -3.912 1.00 33.14 C ATOM 127 C ASP A 9 2.824 12.979 -5.342 1.00 44.31 C ATOM 128 O ASP A 9 3.727 13.723 -5.726 1.00 63.13 O ATOM 129 CB ASP A 9 3.851 11.348 -3.746 1.00 53.24 C ATOM 130 CG ASP A 9 5.267 11.874 -3.867 1.00 65.00 C ATOM 131 OD1 ASP A 9 5.689 12.653 -2.986 1.00 31.41 O ATOM 132 OD2 ASP A 9 5.955 11.506 -4.842 1.00 43.31 O ATOM 0 H ASP A 9 1.384 10.932 -3.626 1.00 40.21 H new ATOM 0 HA ASP A 9 3.042 13.272 -3.237 1.00 33.14 H new ATOM 0 HB2 ASP A 9 3.724 10.874 -2.773 1.00 53.24 H new ATOM 0 HB3 ASP A 9 3.687 10.578 -4.500 1.00 53.24 H new ATOM 137 N PHE A 10 1.825 12.590 -6.127 1.00 11.33 N ATOM 138 CA PHE A 10 1.730 13.024 -7.516 1.00 21.12 C ATOM 139 C PHE A 10 1.689 14.546 -7.609 1.00 11.43 C ATOM 140 O PHE A 10 2.489 15.173 -8.303 1.00 42.24 O ATOM 141 CB PHE A 10 0.485 12.428 -8.175 1.00 35.44 C ATOM 142 CG PHE A 10 0.767 11.742 -9.481 1.00 1.22 C ATOM 143 CD1 PHE A 10 1.693 10.714 -9.553 1.00 4.41 C ATOM 144 CD2 PHE A 10 0.107 12.126 -10.637 1.00 12.31 C ATOM 145 CE1 PHE A 10 1.956 10.081 -10.753 1.00 54.33 C ATOM 146 CE2 PHE A 10 0.364 11.497 -11.840 1.00 25.41 C ATOM 147 CZ PHE A 10 1.291 10.474 -11.898 1.00 72.25 C ATOM 0 H PHE A 10 1.070 11.975 -5.825 1.00 11.33 H new ATOM 0 HA PHE A 10 2.616 12.669 -8.042 1.00 21.12 H new ATOM 0 HB2 PHE A 10 0.028 11.714 -7.490 1.00 35.44 H new ATOM 0 HB3 PHE A 10 -0.244 13.222 -8.341 1.00 35.44 H new ATOM 0 HD1 PHE A 10 2.216 10.404 -8.660 1.00 4.41 H new ATOM 0 HD2 PHE A 10 -0.617 12.926 -10.597 1.00 12.31 H new ATOM 0 HE1 PHE A 10 2.680 9.281 -10.795 1.00 54.33 H new ATOM 0 HE2 PHE A 10 -0.159 11.804 -12.734 1.00 25.41 H new ATOM 0 HZ PHE A 10 1.495 9.982 -12.838 1.00 72.25 H new ATOM 157 N PRO A 11 0.733 15.157 -6.892 1.00 62.33 N ATOM 158 CA PRO A 11 0.564 16.613 -6.877 1.00 34.32 C ATOM 159 C PRO A 11 1.700 17.321 -6.147 1.00 32.10 C ATOM 160 O PRO A 11 2.016 18.473 -6.442 1.00 4.44 O ATOM 161 CB PRO A 11 -0.757 16.808 -6.128 1.00 1.03 C ATOM 162 CG PRO A 11 -0.889 15.597 -5.270 1.00 62.24 C ATOM 163 CD PRO A 11 -0.255 14.472 -6.042 1.00 11.42 C ATOM 0 HA PRO A 11 0.567 17.034 -7.882 1.00 34.32 H new ATOM 0 HB2 PRO A 11 -0.741 17.718 -5.528 1.00 1.03 H new ATOM 0 HB3 PRO A 11 -1.595 16.896 -6.820 1.00 1.03 H new ATOM 0 HG2 PRO A 11 -0.391 15.742 -4.311 1.00 62.24 H new ATOM 0 HG3 PRO A 11 -1.936 15.382 -5.056 1.00 62.24 H new ATOM 0 HD2 PRO A 11 0.218 13.747 -5.380 1.00 11.42 H new ATOM 0 HD3 PRO A 11 -0.989 13.929 -6.637 1.00 11.42 H new ATOM 171 N SER A 12 2.310 16.624 -5.194 1.00 22.11 N ATOM 172 CA SER A 12 3.410 17.188 -4.419 1.00 74.25 C ATOM 173 C SER A 12 4.726 17.073 -5.182 1.00 21.10 C ATOM 174 O SER A 12 5.698 17.762 -4.872 1.00 31.11 O ATOM 175 CB SER A 12 3.526 16.479 -3.069 1.00 10.14 C ATOM 176 OG SER A 12 2.595 17.001 -2.137 1.00 11.52 O ATOM 0 H SER A 12 2.062 15.668 -4.940 1.00 22.11 H new ATOM 0 HA SER A 12 3.199 18.244 -4.250 1.00 74.25 H new ATOM 0 HB2 SER A 12 3.354 15.411 -3.200 1.00 10.14 H new ATOM 0 HB3 SER A 12 4.538 16.594 -2.680 1.00 10.14 H new ATOM 0 HG SER A 12 2.688 16.530 -1.283 1.00 11.52 H new ATOM 182 N SER A 13 4.749 16.197 -6.181 1.00 63.23 N ATOM 183 CA SER A 13 5.947 15.988 -6.987 1.00 32.43 C ATOM 184 C SER A 13 6.399 17.292 -7.637 1.00 73.40 C ATOM 185 O SER A 13 7.553 17.705 -7.522 1.00 53.12 O ATOM 186 CB SER A 13 5.685 14.932 -8.063 1.00 24.34 C ATOM 187 OG SER A 13 6.689 13.931 -8.050 1.00 10.42 O ATOM 0 H SER A 13 3.952 15.621 -6.452 1.00 63.23 H new ATOM 0 HA SER A 13 6.741 15.637 -6.329 1.00 32.43 H new ATOM 0 HB2 SER A 13 4.709 14.475 -7.899 1.00 24.34 H new ATOM 0 HB3 SER A 13 5.653 15.407 -9.043 1.00 24.34 H new ATOM 0 HG SER A 13 6.498 13.267 -8.745 1.00 10.42 H new ATOM 193 N PRO A 14 5.468 17.956 -8.337 1.00 53.24 N ATOM 194 CA PRO A 14 5.745 19.223 -9.020 1.00 44.41 C ATOM 195 C PRO A 14 5.970 20.372 -8.042 1.00 71.42 C ATOM 196 O PRO A 14 6.620 21.363 -8.373 1.00 31.21 O ATOM 197 CB PRO A 14 4.480 19.465 -9.847 1.00 44.34 C ATOM 198 CG PRO A 14 3.408 18.726 -9.124 1.00 52.42 C ATOM 199 CD PRO A 14 4.072 17.522 -8.516 1.00 40.14 C ATOM 0 HA PRO A 14 6.657 19.174 -9.615 1.00 44.41 H new ATOM 0 HB2 PRO A 14 4.250 20.528 -9.917 1.00 44.34 H new ATOM 0 HB3 PRO A 14 4.597 19.097 -10.866 1.00 44.34 H new ATOM 0 HG2 PRO A 14 2.954 19.351 -8.355 1.00 52.42 H new ATOM 0 HG3 PRO A 14 2.611 18.429 -9.806 1.00 52.42 H new ATOM 0 HD2 PRO A 14 3.612 17.246 -7.567 1.00 40.14 H new ATOM 0 HD3 PRO A 14 4.002 16.652 -9.169 1.00 40.14 H new ATOM 207 N ALA A 15 5.428 20.231 -6.837 1.00 24.42 N ATOM 208 CA ALA A 15 5.572 21.255 -5.810 1.00 41.31 C ATOM 209 C ALA A 15 6.924 21.148 -5.113 1.00 42.22 C ATOM 210 O ALA A 15 7.578 22.157 -4.849 1.00 44.51 O ATOM 211 CB ALA A 15 4.443 21.148 -4.796 1.00 3.04 C ATOM 0 H ALA A 15 4.885 19.417 -6.548 1.00 24.42 H new ATOM 0 HA ALA A 15 5.519 22.230 -6.294 1.00 41.31 H new ATOM 0 HB1 ALA A 15 4.563 21.919 -4.035 1.00 3.04 H new ATOM 0 HB2 ALA A 15 3.486 21.283 -5.301 1.00 3.04 H new ATOM 0 HB3 ALA A 15 4.469 20.166 -4.325 1.00 3.04 H new ATOM 217 N ILE A 16 7.337 19.920 -4.817 1.00 55.24 N ATOM 218 CA ILE A 16 8.611 19.683 -4.151 1.00 61.54 C ATOM 219 C ILE A 16 9.778 19.876 -5.113 1.00 65.12 C ATOM 220 O ILE A 16 10.851 20.337 -4.720 1.00 61.14 O ATOM 221 CB ILE A 16 8.680 18.263 -3.557 1.00 52.33 C ATOM 222 CG1 ILE A 16 9.879 18.139 -2.615 1.00 32.20 C ATOM 223 CG2 ILE A 16 8.763 17.227 -4.668 1.00 54.44 C ATOM 224 CD1 ILE A 16 9.758 18.987 -1.368 1.00 61.22 C ATOM 0 H ILE A 16 6.807 19.074 -5.028 1.00 55.24 H new ATOM 0 HA ILE A 16 8.685 20.411 -3.343 1.00 61.54 H new ATOM 0 HB ILE A 16 7.771 18.080 -2.984 1.00 52.33 H new ATOM 0 HG12 ILE A 16 9.996 17.095 -2.325 1.00 32.20 H new ATOM 0 HG13 ILE A 16 10.784 18.424 -3.152 1.00 32.20 H new ATOM 0 HG21 ILE A 16 8.811 16.229 -4.232 1.00 54.44 H new ATOM 0 HG22 ILE A 16 7.881 17.303 -5.303 1.00 54.44 H new ATOM 0 HG23 ILE A 16 9.657 17.405 -5.266 1.00 54.44 H new ATOM 0 HD11 ILE A 16 10.643 18.849 -0.747 1.00 61.22 H new ATOM 0 HD12 ILE A 16 9.672 20.037 -1.649 1.00 61.22 H new ATOM 0 HD13 ILE A 16 8.872 18.687 -0.809 1.00 61.22 H new ATOM 236 N LEU A 17 9.563 19.522 -6.375 1.00 55.54 N ATOM 237 CA LEU A 17 10.596 19.659 -7.396 1.00 23.24 C ATOM 238 C LEU A 17 10.757 21.116 -7.817 1.00 74.11 C ATOM 239 O LEU A 17 11.854 21.558 -8.153 1.00 43.41 O ATOM 240 CB LEU A 17 10.255 18.798 -8.613 1.00 42.35 C ATOM 241 CG LEU A 17 10.662 17.327 -8.531 1.00 23.32 C ATOM 242 CD1 LEU A 17 9.660 16.453 -9.269 1.00 41.35 C ATOM 243 CD2 LEU A 17 12.062 17.128 -9.094 1.00 1.24 C ATOM 0 H LEU A 17 8.682 19.138 -6.716 1.00 55.54 H new ATOM 0 HA LEU A 17 11.540 19.318 -6.971 1.00 23.24 H new ATOM 0 HB2 LEU A 17 9.179 18.848 -8.778 1.00 42.35 H new ATOM 0 HB3 LEU A 17 10.732 19.238 -9.489 1.00 42.35 H new ATOM 0 HG LEU A 17 10.668 17.030 -7.482 1.00 23.32 H new ATOM 0 HD11 LEU A 17 9.967 15.409 -9.199 1.00 41.35 H new ATOM 0 HD12 LEU A 17 8.674 16.572 -8.820 1.00 41.35 H new ATOM 0 HD13 LEU A 17 9.620 16.750 -10.317 1.00 41.35 H new ATOM 0 HD21 LEU A 17 12.335 16.075 -9.027 1.00 1.24 H new ATOM 0 HD22 LEU A 17 12.083 17.443 -10.137 1.00 1.24 H new ATOM 0 HD23 LEU A 17 12.773 17.724 -8.521 1.00 1.24 H new ATOM 255 N GLY A 18 9.654 21.858 -7.795 1.00 14.24 N ATOM 256 CA GLY A 18 9.694 23.258 -8.175 1.00 13.24 C ATOM 257 C GLY A 18 10.159 24.153 -7.043 1.00 33.12 C ATOM 258 O GLY A 18 10.738 25.214 -7.277 1.00 64.54 O ATOM 0 H GLY A 18 8.734 21.515 -7.521 1.00 14.24 H new ATOM 0 HA2 GLY A 18 10.361 23.381 -9.028 1.00 13.24 H new ATOM 0 HA3 GLY A 18 8.702 23.572 -8.498 1.00 13.24 H new ATOM 262 N LYS A 19 9.903 23.727 -5.811 1.00 23.34 N ATOM 263 CA LYS A 19 10.299 24.496 -4.637 1.00 12.11 C ATOM 264 C LYS A 19 11.776 24.284 -4.319 1.00 75.43 C ATOM 265 O LYS A 19 12.442 25.176 -3.797 1.00 44.42 O ATOM 266 CB LYS A 19 9.445 24.100 -3.430 1.00 73.04 C ATOM 267 CG LYS A 19 8.038 24.672 -3.467 1.00 70.41 C ATOM 268 CD LYS A 19 7.146 24.026 -2.420 1.00 22.21 C ATOM 269 CE LYS A 19 5.686 24.399 -2.625 1.00 11.04 C ATOM 270 NZ LYS A 19 4.801 23.749 -1.619 1.00 0.15 N ATOM 0 H LYS A 19 9.423 22.852 -5.599 1.00 23.34 H new ATOM 0 HA LYS A 19 10.141 25.552 -4.856 1.00 12.11 H new ATOM 0 HB2 LYS A 19 9.385 23.013 -3.379 1.00 73.04 H new ATOM 0 HB3 LYS A 19 9.941 24.435 -2.519 1.00 73.04 H new ATOM 0 HG2 LYS A 19 8.077 25.748 -3.299 1.00 70.41 H new ATOM 0 HG3 LYS A 19 7.608 24.519 -4.457 1.00 70.41 H new ATOM 0 HD2 LYS A 19 7.256 22.942 -2.465 1.00 22.21 H new ATOM 0 HD3 LYS A 19 7.466 24.337 -1.426 1.00 22.21 H new ATOM 0 HE2 LYS A 19 5.575 25.481 -2.561 1.00 11.04 H new ATOM 0 HE3 LYS A 19 5.373 24.106 -3.627 1.00 11.04 H new ATOM 0 HZ1 LYS A 19 3.814 24.028 -1.793 1.00 0.15 H new ATOM 0 HZ2 LYS A 19 4.887 22.716 -1.697 1.00 0.15 H new ATOM 0 HZ3 LYS A 19 5.083 24.049 -0.664 1.00 0.15 H new ATOM 284 N ALA A 20 12.280 23.097 -4.639 1.00 61.54 N ATOM 285 CA ALA A 20 13.679 22.769 -4.391 1.00 74.13 C ATOM 286 C ALA A 20 14.601 23.583 -5.292 1.00 3.44 C ATOM 287 O ALA A 20 15.707 23.949 -4.895 1.00 23.23 O ATOM 288 CB ALA A 20 13.916 21.280 -4.597 1.00 44.22 C ATOM 0 H ALA A 20 11.741 22.346 -5.070 1.00 61.54 H new ATOM 0 HA ALA A 20 13.909 23.023 -3.356 1.00 74.13 H new ATOM 0 HB1 ALA A 20 14.964 21.049 -4.409 1.00 44.22 H new ATOM 0 HB2 ALA A 20 13.290 20.713 -3.908 1.00 44.22 H new ATOM 0 HB3 ALA A 20 13.664 21.010 -5.622 1.00 44.22 H new ATOM 294 N ALA A 21 14.139 23.864 -6.506 1.00 24.22 N ATOM 295 CA ALA A 21 14.923 24.636 -7.462 1.00 1.23 C ATOM 296 C ALA A 21 14.998 26.103 -7.052 1.00 2.10 C ATOM 297 O ALA A 21 16.046 26.740 -7.172 1.00 34.33 O ATOM 298 CB ALA A 21 14.331 24.506 -8.857 1.00 62.43 C ATOM 0 H ALA A 21 13.226 23.568 -6.851 1.00 24.22 H new ATOM 0 HA ALA A 21 15.937 24.236 -7.471 1.00 1.23 H new ATOM 0 HB1 ALA A 21 14.927 25.088 -9.561 1.00 62.43 H new ATOM 0 HB2 ALA A 21 14.335 23.458 -9.158 1.00 62.43 H new ATOM 0 HB3 ALA A 21 13.307 24.879 -8.854 1.00 62.43 H new ATOM 304 N THR A 22 13.880 26.636 -6.568 1.00 62.32 N ATOM 305 CA THR A 22 13.819 28.028 -6.143 1.00 11.24 C ATOM 306 C THR A 22 14.396 28.201 -4.742 1.00 45.15 C ATOM 307 O THR A 22 14.829 29.292 -4.370 1.00 23.44 O ATOM 308 CB THR A 22 12.372 28.557 -6.158 1.00 2.13 C ATOM 309 OG1 THR A 22 12.355 29.948 -5.817 1.00 24.33 O ATOM 310 CG2 THR A 22 11.502 27.780 -5.182 1.00 33.11 C ATOM 0 H THR A 22 13.005 26.124 -6.461 1.00 62.32 H new ATOM 0 HA THR A 22 14.416 28.601 -6.853 1.00 11.24 H new ATOM 0 HB THR A 22 11.971 28.425 -7.163 1.00 2.13 H new ATOM 0 HG1 THR A 22 11.432 30.277 -5.830 1.00 24.33 H new ATOM 0 HG21 THR A 22 10.485 28.171 -5.210 1.00 33.11 H new ATOM 0 HG22 THR A 22 11.493 26.726 -5.461 1.00 33.11 H new ATOM 0 HG23 THR A 22 11.903 27.885 -4.174 1.00 33.11 H new ATOM 318 N ASP A 23 14.401 27.119 -3.972 1.00 13.23 N ATOM 319 CA ASP A 23 14.927 27.151 -2.612 1.00 43.11 C ATOM 320 C ASP A 23 16.452 27.194 -2.621 1.00 2.10 C ATOM 321 O ASP A 23 17.069 27.880 -1.806 1.00 1.21 O ATOM 322 CB ASP A 23 14.444 25.931 -1.826 1.00 53.34 C ATOM 323 CG ASP A 23 15.084 25.834 -0.456 1.00 2.43 C ATOM 324 OD1 ASP A 23 14.936 26.788 0.337 1.00 71.23 O ATOM 325 OD2 ASP A 23 15.735 24.805 -0.176 1.00 15.44 O ATOM 0 H ASP A 23 14.047 26.209 -4.266 1.00 13.23 H new ATOM 0 HA ASP A 23 14.558 28.055 -2.127 1.00 43.11 H new ATOM 0 HB2 ASP A 23 13.361 25.980 -1.715 1.00 53.34 H new ATOM 0 HB3 ASP A 23 14.666 25.027 -2.392 1.00 53.34 H new ATOM 330 N VAL A 24 17.055 26.456 -3.548 1.00 33.34 N ATOM 331 CA VAL A 24 18.507 26.409 -3.663 1.00 4.32 C ATOM 332 C VAL A 24 19.057 27.718 -4.219 1.00 13.33 C ATOM 333 O VAL A 24 20.132 28.170 -3.825 1.00 64.45 O ATOM 334 CB VAL A 24 18.962 25.249 -4.568 1.00 71.10 C ATOM 335 CG1 VAL A 24 20.476 25.246 -4.713 1.00 1.10 C ATOM 336 CG2 VAL A 24 18.468 23.920 -4.018 1.00 23.55 C ATOM 0 H VAL A 24 16.559 25.882 -4.230 1.00 33.34 H new ATOM 0 HA VAL A 24 18.898 26.251 -2.658 1.00 4.32 H new ATOM 0 HB VAL A 24 18.527 25.391 -5.557 1.00 71.10 H new ATOM 0 HG11 VAL A 24 20.778 24.419 -5.356 1.00 1.10 H new ATOM 0 HG12 VAL A 24 20.801 26.188 -5.156 1.00 1.10 H new ATOM 0 HG13 VAL A 24 20.935 25.129 -3.731 1.00 1.10 H new ATOM 0 HG21 VAL A 24 18.798 23.111 -4.670 1.00 23.55 H new ATOM 0 HG22 VAL A 24 18.872 23.768 -3.017 1.00 23.55 H new ATOM 0 HG23 VAL A 24 17.379 23.927 -3.972 1.00 23.55 H new ATOM 346 N VAL A 25 18.310 28.325 -5.136 1.00 61.33 N ATOM 347 CA VAL A 25 18.721 29.584 -5.746 1.00 61.20 C ATOM 348 C VAL A 25 18.641 30.731 -4.745 1.00 52.03 C ATOM 349 O VAL A 25 19.480 31.631 -4.748 1.00 63.25 O ATOM 350 CB VAL A 25 17.852 29.924 -6.971 1.00 51.03 C ATOM 351 CG1 VAL A 25 18.262 31.264 -7.562 1.00 3.54 C ATOM 352 CG2 VAL A 25 17.947 28.821 -8.015 1.00 4.05 C ATOM 0 H VAL A 25 17.417 27.965 -5.473 1.00 61.33 H new ATOM 0 HA VAL A 25 19.755 29.458 -6.068 1.00 61.20 H new ATOM 0 HB VAL A 25 16.814 29.999 -6.648 1.00 51.03 H new ATOM 0 HG11 VAL A 25 17.637 31.487 -8.427 1.00 3.54 H new ATOM 0 HG12 VAL A 25 18.137 32.046 -6.813 1.00 3.54 H new ATOM 0 HG13 VAL A 25 19.306 31.221 -7.871 1.00 3.54 H new ATOM 0 HG21 VAL A 25 17.327 29.078 -8.874 1.00 4.05 H new ATOM 0 HG22 VAL A 25 18.983 28.712 -8.336 1.00 4.05 H new ATOM 0 HG23 VAL A 25 17.600 27.882 -7.585 1.00 4.05 H new ATOM 362 N ALA A 26 17.625 30.692 -3.889 1.00 40.11 N ATOM 363 CA ALA A 26 17.436 31.727 -2.880 1.00 42.24 C ATOM 364 C ALA A 26 18.349 31.498 -1.681 1.00 20.33 C ATOM 365 O ALA A 26 18.774 32.446 -1.022 1.00 45.21 O ATOM 366 CB ALA A 26 15.981 31.774 -2.438 1.00 22.53 C ATOM 0 H ALA A 26 16.920 29.955 -3.874 1.00 40.11 H new ATOM 0 HA ALA A 26 17.699 32.686 -3.325 1.00 42.24 H new ATOM 0 HB1 ALA A 26 15.855 32.551 -1.684 1.00 22.53 H new ATOM 0 HB2 ALA A 26 15.347 31.994 -3.297 1.00 22.53 H new ATOM 0 HB3 ALA A 26 15.698 30.810 -2.016 1.00 22.53 H new ATOM 372 N ALA A 27 18.646 30.232 -1.402 1.00 55.51 N ATOM 373 CA ALA A 27 19.509 29.879 -0.282 1.00 50.02 C ATOM 374 C ALA A 27 20.979 30.054 -0.646 1.00 65.44 C ATOM 375 O ALA A 27 21.790 30.461 0.185 1.00 23.05 O ATOM 376 CB ALA A 27 19.239 28.449 0.161 1.00 23.32 C ATOM 0 H ALA A 27 18.301 29.435 -1.937 1.00 55.51 H new ATOM 0 HA ALA A 27 19.284 30.552 0.545 1.00 50.02 H new ATOM 0 HB1 ALA A 27 19.890 28.198 0.998 1.00 23.32 H new ATOM 0 HB2 ALA A 27 18.198 28.354 0.470 1.00 23.32 H new ATOM 0 HB3 ALA A 27 19.435 27.768 -0.668 1.00 23.32 H new