USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 166 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 ARG N :NH3+ 180:sc= -0.917 (180deg=-0.917) USER MOD Single : A 9 LYS NZ :NH3+ -161:sc= -0.0978 (180deg=-0.436) USER MOD Single : A 12 HIS : no HD1:sc= -0.529 K(o=-0.53,f=-1) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0722) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.481 0.897 1.551 1.00 22.34 N ATOM 2 CA ARG A 1 1.592 0.303 0.816 1.00 14.14 C ATOM 3 C ARG A 1 1.179 -0.035 -0.613 1.00 54.52 C ATOM 4 O ARG A 1 0.006 -0.286 -0.889 1.00 23.24 O ATOM 5 CB ARG A 1 2.085 -0.958 1.527 1.00 24.23 C ATOM 6 CG ARG A 1 0.966 -1.886 1.970 1.00 14.44 C ATOM 7 CD ARG A 1 0.525 -1.586 3.395 1.00 63.32 C ATOM 8 NE ARG A 1 1.270 -2.373 4.375 1.00 40.44 N ATOM 9 CZ ARG A 1 0.953 -2.432 5.663 1.00 32.51 C ATOM 10 NH1 ARG A 1 -0.090 -1.756 6.125 1.00 72.44 N ATOM 11 NH2 ARG A 1 1.679 -3.170 6.493 1.00 62.31 N ATOM 0 H1 ARG A 1 0.785 1.119 2.520 1.00 22.34 H new ATOM 0 H2 ARG A 1 0.177 1.770 1.075 1.00 22.34 H new ATOM 0 H3 ARG A 1 -0.313 0.226 1.582 1.00 22.34 H new ATOM 0 HA ARG A 1 2.402 1.032 0.779 1.00 14.14 H new ATOM 0 HB2 ARG A 1 2.754 -1.502 0.860 1.00 24.23 H new ATOM 0 HB3 ARG A 1 2.671 -0.667 2.399 1.00 24.23 H new ATOM 0 HG2 ARG A 1 0.116 -1.781 1.295 1.00 14.44 H new ATOM 0 HG3 ARG A 1 1.302 -2.921 1.902 1.00 14.44 H new ATOM 0 HD2 ARG A 1 0.663 -0.525 3.602 1.00 63.32 H new ATOM 0 HD3 ARG A 1 -0.540 -1.794 3.497 1.00 63.32 H new ATOM 0 HE ARG A 1 2.077 -2.906 4.052 1.00 40.44 H new ATOM 0 HH11 ARG A 1 -0.652 -1.188 5.490 1.00 72.44 H new ATOM 0 HH12 ARG A 1 -0.331 -1.804 7.115 1.00 72.44 H new ATOM 0 HH21 ARG A 1 2.481 -3.693 6.142 1.00 62.31 H new ATOM 0 HH22 ARG A 1 1.435 -3.215 7.482 1.00 62.31 H new ATOM 25 N GLY A 2 2.151 -0.037 -1.520 1.00 22.20 N ATOM 26 CA GLY A 2 1.869 -0.344 -2.910 1.00 33.31 C ATOM 27 C GLY A 2 1.837 0.895 -3.783 1.00 25.34 C ATOM 28 O GLY A 2 1.287 1.925 -3.392 1.00 21.03 O ATOM 0 H GLY A 2 3.129 0.169 -1.317 1.00 22.20 H new ATOM 0 HA2 GLY A 2 2.626 -1.031 -3.288 1.00 33.31 H new ATOM 0 HA3 GLY A 2 0.910 -0.857 -2.978 1.00 33.31 H new ATOM 32 N LEU A 3 2.431 0.797 -4.967 1.00 75.23 N ATOM 33 CA LEU A 3 2.470 1.919 -5.898 1.00 41.41 C ATOM 34 C LEU A 3 1.172 2.014 -6.693 1.00 72.53 C ATOM 35 O LEU A 3 1.058 1.454 -7.784 1.00 24.32 O ATOM 36 CB LEU A 3 3.657 1.774 -6.853 1.00 13.45 C ATOM 37 CG LEU A 3 5.017 1.526 -6.200 1.00 12.15 C ATOM 38 CD1 LEU A 3 6.062 1.194 -7.253 1.00 41.21 C ATOM 39 CD2 LEU A 3 5.445 2.737 -5.383 1.00 65.31 C ATOM 0 H LEU A 3 2.892 -0.048 -5.305 1.00 75.23 H new ATOM 0 HA LEU A 3 2.587 2.835 -5.319 1.00 41.41 H new ATOM 0 HB2 LEU A 3 3.449 0.951 -7.537 1.00 13.45 H new ATOM 0 HB3 LEU A 3 3.725 2.680 -7.456 1.00 13.45 H new ATOM 0 HG LEU A 3 4.926 0.673 -5.527 1.00 12.15 H new ATOM 0 HD11 LEU A 3 7.023 1.021 -6.770 1.00 41.21 H new ATOM 0 HD12 LEU A 3 5.761 0.297 -7.794 1.00 41.21 H new ATOM 0 HD13 LEU A 3 6.152 2.026 -7.951 1.00 41.21 H new ATOM 0 HD21 LEU A 3 6.415 2.543 -4.925 1.00 65.31 H new ATOM 0 HD22 LEU A 3 5.519 3.608 -6.034 1.00 65.31 H new ATOM 0 HD23 LEU A 3 4.708 2.929 -4.603 1.00 65.31 H new ATOM 51 N ARG A 4 0.196 2.727 -6.141 1.00 31.43 N ATOM 52 CA ARG A 4 -1.094 2.895 -6.799 1.00 10.12 C ATOM 53 C ARG A 4 -1.153 4.223 -7.548 1.00 63.13 C ATOM 54 O ARG A 4 -1.616 4.284 -8.687 1.00 43.14 O ATOM 55 CB ARG A 4 -2.227 2.826 -5.773 1.00 22.30 C ATOM 56 CG ARG A 4 -3.613 2.800 -6.397 1.00 24.42 C ATOM 57 CD ARG A 4 -3.933 1.434 -6.985 1.00 40.42 C ATOM 58 NE ARG A 4 -3.406 1.285 -8.339 1.00 74.31 N ATOM 59 CZ ARG A 4 -3.998 1.786 -9.417 1.00 52.44 C ATOM 60 NH1 ARG A 4 -5.130 2.467 -9.300 1.00 70.14 N ATOM 61 NH2 ARG A 4 -3.457 1.608 -10.616 1.00 14.10 N ATOM 0 H ARG A 4 0.274 3.198 -5.239 1.00 31.43 H new ATOM 0 HA ARG A 4 -1.215 2.085 -7.519 1.00 10.12 H new ATOM 0 HB2 ARG A 4 -2.097 1.934 -5.160 1.00 22.30 H new ATOM 0 HB3 ARG A 4 -2.154 3.685 -5.106 1.00 22.30 H new ATOM 0 HG2 ARG A 4 -4.358 3.057 -5.643 1.00 24.42 H new ATOM 0 HG3 ARG A 4 -3.676 3.558 -7.178 1.00 24.42 H new ATOM 0 HD2 ARG A 4 -3.515 0.657 -6.345 1.00 40.42 H new ATOM 0 HD3 ARG A 4 -5.013 1.289 -6.998 1.00 40.42 H new ATOM 0 HE ARG A 4 -2.536 0.768 -8.463 1.00 74.31 H new ATOM 0 HH11 ARG A 4 -5.548 2.607 -8.380 1.00 70.14 H new ATOM 0 HH12 ARG A 4 -5.582 2.851 -10.130 1.00 70.14 H new ATOM 0 HH21 ARG A 4 -2.586 1.086 -10.710 1.00 14.10 H new ATOM 0 HH22 ARG A 4 -3.913 1.993 -11.443 1.00 14.10 H new ATOM 75 N ARG A 5 -0.681 5.283 -6.901 1.00 10.32 N ATOM 76 CA ARG A 5 -0.681 6.610 -7.505 1.00 55.12 C ATOM 77 C ARG A 5 0.640 7.327 -7.244 1.00 12.14 C ATOM 78 O ARG A 5 0.672 8.544 -7.057 1.00 12.21 O ATOM 79 CB ARG A 5 -1.843 7.442 -6.958 1.00 43.54 C ATOM 80 CG ARG A 5 -3.199 7.029 -7.505 1.00 72.32 C ATOM 81 CD ARG A 5 -4.312 7.310 -6.507 1.00 45.13 C ATOM 82 NE ARG A 5 -4.616 8.736 -6.414 1.00 25.50 N ATOM 83 CZ ARG A 5 -5.239 9.288 -5.379 1.00 64.10 C ATOM 84 NH1 ARG A 5 -5.621 8.538 -4.354 1.00 54.54 N ATOM 85 NH2 ARG A 5 -5.479 10.593 -5.367 1.00 75.33 N ATOM 0 H ARG A 5 -0.293 5.249 -5.958 1.00 10.32 H new ATOM 0 HA ARG A 5 -0.803 6.492 -8.582 1.00 55.12 H new ATOM 0 HB2 ARG A 5 -1.858 7.358 -5.871 1.00 43.54 H new ATOM 0 HB3 ARG A 5 -1.670 8.492 -7.195 1.00 43.54 H new ATOM 0 HG2 ARG A 5 -3.397 7.566 -8.433 1.00 72.32 H new ATOM 0 HG3 ARG A 5 -3.186 5.966 -7.748 1.00 72.32 H new ATOM 0 HD2 ARG A 5 -5.209 6.766 -6.802 1.00 45.13 H new ATOM 0 HD3 ARG A 5 -4.021 6.936 -5.525 1.00 45.13 H new ATOM 0 HE ARG A 5 -4.334 9.340 -7.186 1.00 25.50 H new ATOM 0 HH11 ARG A 5 -5.436 7.535 -4.359 1.00 54.54 H new ATOM 0 HH12 ARG A 5 -6.099 8.964 -3.560 1.00 54.54 H new ATOM 0 HH21 ARG A 5 -5.185 11.173 -6.153 1.00 75.33 H new ATOM 0 HH22 ARG A 5 -5.958 11.016 -4.572 1.00 75.33 H new ATOM 99 N LEU A 6 1.728 6.565 -7.231 1.00 11.11 N ATOM 100 CA LEU A 6 3.053 7.127 -6.992 1.00 13.12 C ATOM 101 C LEU A 6 3.778 7.391 -8.307 1.00 53.45 C ATOM 102 O LEU A 6 4.534 8.354 -8.429 1.00 10.22 O ATOM 103 CB LEU A 6 3.881 6.180 -6.121 1.00 74.15 C ATOM 104 CG LEU A 6 4.237 6.690 -4.725 1.00 14.42 C ATOM 105 CD1 LEU A 6 5.253 7.818 -4.812 1.00 11.33 C ATOM 106 CD2 LEU A 6 2.986 7.152 -3.991 1.00 0.21 C ATOM 0 H LEU A 6 1.719 5.556 -7.383 1.00 11.11 H new ATOM 0 HA LEU A 6 2.929 8.076 -6.470 1.00 13.12 H new ATOM 0 HB2 LEU A 6 3.333 5.244 -6.015 1.00 74.15 H new ATOM 0 HB3 LEU A 6 4.807 5.949 -6.649 1.00 74.15 H new ATOM 0 HG LEU A 6 4.683 5.870 -4.162 1.00 14.42 H new ATOM 0 HD11 LEU A 6 5.494 8.168 -3.808 1.00 11.33 H new ATOM 0 HD12 LEU A 6 6.159 7.455 -5.297 1.00 11.33 H new ATOM 0 HD13 LEU A 6 4.835 8.640 -5.393 1.00 11.33 H new ATOM 0 HD21 LEU A 6 3.258 7.512 -2.999 1.00 0.21 H new ATOM 0 HD22 LEU A 6 2.512 7.958 -4.552 1.00 0.21 H new ATOM 0 HD23 LEU A 6 2.291 6.318 -3.896 1.00 0.21 H new ATOM 118 N GLY A 7 3.540 6.530 -9.292 1.00 55.22 N ATOM 119 CA GLY A 7 4.176 6.689 -10.587 1.00 14.22 C ATOM 120 C GLY A 7 3.975 8.076 -11.165 1.00 74.21 C ATOM 121 O GLY A 7 4.880 8.635 -11.784 1.00 23.20 O ATOM 0 H GLY A 7 2.918 5.725 -9.216 1.00 55.22 H new ATOM 0 HA2 GLY A 7 5.243 6.490 -10.491 1.00 14.22 H new ATOM 0 HA3 GLY A 7 3.775 5.949 -11.279 1.00 14.22 H new ATOM 125 N ARG A 8 2.784 8.632 -10.965 1.00 62.12 N ATOM 126 CA ARG A 8 2.466 9.961 -11.474 1.00 64.41 C ATOM 127 C ARG A 8 3.096 11.042 -10.601 1.00 44.13 C ATOM 128 O ARG A 8 3.368 12.150 -11.065 1.00 73.11 O ATOM 129 CB ARG A 8 0.951 10.158 -11.534 1.00 74.24 C ATOM 130 CG ARG A 8 0.277 10.121 -10.172 1.00 71.14 C ATOM 131 CD ARG A 8 -1.237 10.068 -10.301 1.00 74.42 C ATOM 132 NE ARG A 8 -1.774 11.263 -10.947 1.00 32.43 N ATOM 133 CZ ARG A 8 -3.073 11.501 -11.088 1.00 14.15 C ATOM 134 NH1 ARG A 8 -3.964 10.632 -10.630 1.00 63.42 N ATOM 135 NH2 ARG A 8 -3.484 12.612 -11.686 1.00 72.55 N ATOM 0 H ARG A 8 2.024 8.183 -10.454 1.00 62.12 H new ATOM 0 HA ARG A 8 2.877 10.045 -12.480 1.00 64.41 H new ATOM 0 HB2 ARG A 8 0.736 11.115 -12.010 1.00 74.24 H new ATOM 0 HB3 ARG A 8 0.517 9.383 -12.166 1.00 74.24 H new ATOM 0 HG2 ARG A 8 0.626 9.251 -9.615 1.00 71.14 H new ATOM 0 HG3 ARG A 8 0.564 11.003 -9.599 1.00 71.14 H new ATOM 0 HD2 ARG A 8 -1.521 9.187 -10.876 1.00 74.42 H new ATOM 0 HD3 ARG A 8 -1.681 9.960 -9.312 1.00 74.42 H new ATOM 0 HE ARG A 8 -1.115 11.952 -11.310 1.00 32.43 H new ATOM 0 HH11 ARG A 8 -3.652 9.778 -10.168 1.00 63.42 H new ATOM 0 HH12 ARG A 8 -4.961 10.818 -10.740 1.00 63.42 H new ATOM 0 HH21 ARG A 8 -2.802 13.284 -12.038 1.00 72.55 H new ATOM 0 HH22 ARG A 8 -4.482 12.794 -11.794 1.00 72.55 H new ATOM 149 N LYS A 9 3.326 10.713 -9.335 1.00 3.44 N ATOM 150 CA LYS A 9 3.925 11.655 -8.396 1.00 31.12 C ATOM 151 C LYS A 9 5.440 11.703 -8.565 1.00 20.22 C ATOM 152 O LYS A 9 6.084 12.685 -8.195 1.00 62.01 O ATOM 153 CB LYS A 9 3.573 11.266 -6.958 1.00 5.10 C ATOM 154 CG LYS A 9 4.322 12.071 -5.910 1.00 10.31 C ATOM 155 CD LYS A 9 4.056 13.560 -6.056 1.00 12.23 C ATOM 156 CE LYS A 9 4.669 14.351 -4.910 1.00 70.20 C ATOM 157 NZ LYS A 9 4.099 13.952 -3.593 1.00 63.33 N ATOM 0 H LYS A 9 3.107 9.801 -8.935 1.00 3.44 H new ATOM 0 HA LYS A 9 3.523 12.646 -8.607 1.00 31.12 H new ATOM 0 HB2 LYS A 9 2.501 11.397 -6.807 1.00 5.10 H new ATOM 0 HB3 LYS A 9 3.789 10.207 -6.814 1.00 5.10 H new ATOM 0 HG2 LYS A 9 4.022 11.743 -4.915 1.00 10.31 H new ATOM 0 HG3 LYS A 9 5.392 11.881 -6.000 1.00 10.31 H new ATOM 0 HD2 LYS A 9 4.465 13.913 -7.003 1.00 12.23 H new ATOM 0 HD3 LYS A 9 2.981 13.737 -6.088 1.00 12.23 H new ATOM 0 HE2 LYS A 9 5.748 14.198 -4.900 1.00 70.20 H new ATOM 0 HE3 LYS A 9 4.499 15.415 -5.072 1.00 70.20 H new ATOM 0 HZ1 LYS A 9 4.283 14.700 -2.894 1.00 63.33 H new ATOM 0 HZ2 LYS A 9 3.073 13.811 -3.687 1.00 63.33 H new ATOM 0 HZ3 LYS A 9 4.542 13.066 -3.277 1.00 63.33 H new ATOM 171 N ILE A 10 6.002 10.638 -9.126 1.00 61.32 N ATOM 172 CA ILE A 10 7.441 10.561 -9.346 1.00 70.42 C ATOM 173 C ILE A 10 7.778 10.681 -10.828 1.00 53.45 C ATOM 174 O ILE A 10 8.341 11.683 -11.268 1.00 3.33 O ATOM 175 CB ILE A 10 8.023 9.242 -8.805 1.00 24.32 C ATOM 176 CG1 ILE A 10 7.590 9.025 -7.353 1.00 52.05 C ATOM 177 CG2 ILE A 10 9.541 9.248 -8.915 1.00 12.14 C ATOM 178 CD1 ILE A 10 7.996 7.679 -6.796 1.00 71.21 C ATOM 0 H ILE A 10 5.483 9.817 -9.436 1.00 61.32 H new ATOM 0 HA ILE A 10 7.888 11.395 -8.805 1.00 70.42 H new ATOM 0 HB ILE A 10 7.638 8.419 -9.406 1.00 24.32 H new ATOM 0 HG12 ILE A 10 8.021 9.811 -6.733 1.00 52.05 H new ATOM 0 HG13 ILE A 10 6.507 9.125 -7.287 1.00 52.05 H new ATOM 0 HG21 ILE A 10 9.938 8.309 -8.529 1.00 12.14 H new ATOM 0 HG22 ILE A 10 9.830 9.361 -9.960 1.00 12.14 H new ATOM 0 HG23 ILE A 10 9.945 10.078 -8.335 1.00 12.14 H new ATOM 0 HD11 ILE A 10 7.656 7.595 -5.764 1.00 71.21 H new ATOM 0 HD12 ILE A 10 7.543 6.887 -7.393 1.00 71.21 H new ATOM 0 HD13 ILE A 10 9.081 7.584 -6.830 1.00 71.21 H new ATOM 190 N ALA A 11 7.427 9.654 -11.595 1.00 53.10 N ATOM 191 CA ALA A 11 7.688 9.647 -13.029 1.00 61.40 C ATOM 192 C ALA A 11 6.898 8.544 -13.725 1.00 71.33 C ATOM 193 O ALA A 11 7.049 7.363 -13.409 1.00 43.21 O ATOM 194 CB ALA A 11 9.177 9.479 -13.293 1.00 61.12 C ATOM 0 H ALA A 11 6.961 8.816 -11.247 1.00 53.10 H new ATOM 0 HA ALA A 11 7.363 10.604 -13.437 1.00 61.40 H new ATOM 0 HB1 ALA A 11 9.358 9.475 -14.368 1.00 61.12 H new ATOM 0 HB2 ALA A 11 9.723 10.304 -12.836 1.00 61.12 H new ATOM 0 HB3 ALA A 11 9.518 8.537 -12.865 1.00 61.12 H new ATOM 200 N HIS A 12 6.054 8.936 -14.674 1.00 75.22 N ATOM 201 CA HIS A 12 5.239 7.980 -15.415 1.00 71.44 C ATOM 202 C HIS A 12 6.103 6.863 -15.994 1.00 10.02 C ATOM 203 O HIS A 12 6.946 7.101 -16.857 1.00 44.21 O ATOM 204 CB HIS A 12 4.480 8.687 -16.539 1.00 31.24 C ATOM 205 CG HIS A 12 5.367 9.453 -17.471 1.00 31.11 C ATOM 206 ND1 HIS A 12 5.818 10.728 -17.203 1.00 11.20 N ATOM 207 CD2 HIS A 12 5.888 9.116 -18.674 1.00 1.21 C ATOM 208 CE1 HIS A 12 6.577 11.143 -18.202 1.00 15.45 C ATOM 209 NE2 HIS A 12 6.636 10.184 -19.107 1.00 33.40 N ATOM 0 H HIS A 12 5.917 9.909 -14.948 1.00 75.22 H new ATOM 0 HA HIS A 12 4.521 7.539 -14.723 1.00 71.44 H new ATOM 0 HB2 HIS A 12 3.920 7.946 -17.110 1.00 31.24 H new ATOM 0 HB3 HIS A 12 3.751 9.369 -16.101 1.00 31.24 H new ATOM 0 HD2 HIS A 12 5.743 8.182 -19.196 1.00 1.21 H new ATOM 0 HE1 HIS A 12 7.066 12.104 -18.267 1.00 15.45 H new ATOM 0 HE2 HIS A 12 7.153 10.229 -19.985 1.00 33.40 H new ATOM 217 N GLY A 13 5.887 5.643 -15.511 1.00 10.23 N ATOM 218 CA GLY A 13 6.654 4.509 -15.991 1.00 22.34 C ATOM 219 C GLY A 13 7.995 4.380 -15.296 1.00 45.42 C ATOM 220 O GLY A 13 8.958 3.877 -15.876 1.00 75.31 O ATOM 0 H GLY A 13 5.195 5.420 -14.796 1.00 10.23 H new ATOM 0 HA2 GLY A 13 6.080 3.595 -15.838 1.00 22.34 H new ATOM 0 HA3 GLY A 13 6.813 4.610 -17.065 1.00 22.34 H new ATOM 224 N VAL A 14 8.061 4.839 -14.050 1.00 63.11 N ATOM 225 CA VAL A 14 9.295 4.774 -13.276 1.00 30.43 C ATOM 226 C VAL A 14 9.321 3.536 -12.386 1.00 75.11 C ATOM 227 O VAL A 14 9.932 3.538 -11.317 1.00 55.12 O ATOM 228 CB VAL A 14 9.474 6.027 -12.398 1.00 72.23 C ATOM 229 CG1 VAL A 14 8.494 6.008 -11.235 1.00 5.34 C ATOM 230 CG2 VAL A 14 10.907 6.126 -11.898 1.00 40.42 C ATOM 0 H VAL A 14 7.274 5.260 -13.555 1.00 63.11 H new ATOM 0 HA VAL A 14 10.115 4.721 -13.992 1.00 30.43 H new ATOM 0 HB VAL A 14 9.264 6.908 -13.004 1.00 72.23 H new ATOM 0 HG11 VAL A 14 8.635 6.901 -10.626 1.00 5.34 H new ATOM 0 HG12 VAL A 14 7.474 5.988 -11.619 1.00 5.34 H new ATOM 0 HG13 VAL A 14 8.670 5.121 -10.626 1.00 5.34 H new ATOM 0 HG21 VAL A 14 11.016 7.017 -11.279 1.00 40.42 H new ATOM 0 HG22 VAL A 14 11.148 5.242 -11.307 1.00 40.42 H new ATOM 0 HG23 VAL A 14 11.586 6.190 -12.749 1.00 40.42 H new ATOM 240 N LYS A 15 8.653 2.478 -12.834 1.00 41.03 N ATOM 241 CA LYS A 15 8.600 1.231 -12.081 1.00 34.12 C ATOM 242 C LYS A 15 10.000 0.775 -11.683 1.00 71.02 C ATOM 243 O LYS A 15 10.182 0.117 -10.658 1.00 45.35 O ATOM 244 CB LYS A 15 7.912 0.141 -12.907 1.00 3.23 C ATOM 245 CG LYS A 15 8.551 -0.086 -14.266 1.00 11.31 C ATOM 246 CD LYS A 15 8.037 -1.358 -14.918 1.00 60.31 C ATOM 247 CE LYS A 15 8.665 -2.596 -14.297 1.00 23.15 C ATOM 248 NZ LYS A 15 7.821 -3.806 -14.495 1.00 74.34 N ATOM 0 H LYS A 15 8.140 2.460 -13.716 1.00 41.03 H new ATOM 0 HA LYS A 15 8.024 1.409 -11.173 1.00 34.12 H new ATOM 0 HB2 LYS A 15 7.929 -0.793 -12.346 1.00 3.23 H new ATOM 0 HB3 LYS A 15 6.865 0.410 -13.047 1.00 3.23 H new ATOM 0 HG2 LYS A 15 8.343 0.766 -14.914 1.00 11.31 H new ATOM 0 HG3 LYS A 15 9.634 -0.145 -14.155 1.00 11.31 H new ATOM 0 HD2 LYS A 15 6.953 -1.408 -14.815 1.00 60.31 H new ATOM 0 HD3 LYS A 15 8.255 -1.335 -15.986 1.00 60.31 H new ATOM 0 HE2 LYS A 15 9.648 -2.763 -14.737 1.00 23.15 H new ATOM 0 HE3 LYS A 15 8.817 -2.430 -13.230 1.00 23.15 H new ATOM 0 HZ1 LYS A 15 8.284 -4.628 -14.057 1.00 74.34 H new ATOM 0 HZ2 LYS A 15 6.891 -3.657 -14.054 1.00 74.34 H new ATOM 0 HZ3 LYS A 15 7.697 -3.980 -15.513 1.00 74.34 H new ATOM 262 N LYS A 16 10.987 1.130 -12.499 1.00 74.53 N ATOM 263 CA LYS A 16 12.371 0.760 -12.232 1.00 64.30 C ATOM 264 C LYS A 16 12.967 1.637 -11.136 1.00 0.13 C ATOM 265 O LYS A 16 12.253 2.389 -10.472 1.00 75.12 O ATOM 266 CB LYS A 16 13.208 0.880 -13.508 1.00 4.44 C ATOM 267 CG LYS A 16 12.534 0.293 -14.735 1.00 50.44 C ATOM 268 CD LYS A 16 13.497 -0.554 -15.549 1.00 64.31 C ATOM 269 CE LYS A 16 14.637 0.282 -16.111 1.00 24.52 C ATOM 270 NZ LYS A 16 14.167 1.227 -17.161 1.00 20.03 N ATOM 0 H LYS A 16 10.853 1.674 -13.351 1.00 74.53 H new ATOM 0 HA LYS A 16 12.385 -0.275 -11.892 1.00 64.30 H new ATOM 0 HB2 LYS A 16 13.426 1.932 -13.692 1.00 4.44 H new ATOM 0 HB3 LYS A 16 14.164 0.379 -13.354 1.00 4.44 H new ATOM 0 HG2 LYS A 16 11.683 -0.315 -14.428 1.00 50.44 H new ATOM 0 HG3 LYS A 16 12.142 1.098 -15.356 1.00 50.44 H new ATOM 0 HD2 LYS A 16 13.902 -1.349 -14.923 1.00 64.31 H new ATOM 0 HD3 LYS A 16 12.959 -1.034 -16.367 1.00 64.31 H new ATOM 0 HE2 LYS A 16 15.109 0.842 -15.304 1.00 24.52 H new ATOM 0 HE3 LYS A 16 15.398 -0.377 -16.530 1.00 24.52 H new ATOM 0 HZ1 LYS A 16 14.987 1.667 -17.624 1.00 20.03 H new ATOM 0 HZ2 LYS A 16 13.606 0.710 -17.868 1.00 20.03 H new ATOM 0 HZ3 LYS A 16 13.578 1.965 -16.725 1.00 20.03 H new ATOM 284 N TYR A 17 14.279 1.537 -10.952 1.00 12.32 N ATOM 285 CA TYR A 17 14.970 2.321 -9.935 1.00 51.31 C ATOM 286 C TYR A 17 15.552 3.598 -10.534 1.00 55.30 C ATOM 287 O TYR A 17 16.493 4.178 -9.994 1.00 55.30 O ATOM 288 CB TYR A 17 16.084 1.493 -9.292 1.00 54.11 C ATOM 289 CG TYR A 17 17.286 1.297 -10.187 1.00 44.21 C ATOM 290 CD1 TYR A 17 17.264 0.368 -11.220 1.00 52.54 C ATOM 291 CD2 TYR A 17 18.445 2.040 -9.999 1.00 64.21 C ATOM 292 CE1 TYR A 17 18.361 0.185 -12.040 1.00 54.44 C ATOM 293 CE2 TYR A 17 19.546 1.865 -10.815 1.00 23.41 C ATOM 294 CZ TYR A 17 19.499 0.936 -11.834 1.00 1.21 C ATOM 295 OH TYR A 17 20.594 0.758 -12.648 1.00 21.40 O ATOM 0 H TYR A 17 14.885 0.921 -11.494 1.00 12.32 H new ATOM 0 HA TYR A 17 14.244 2.597 -9.170 1.00 51.31 H new ATOM 0 HB2 TYR A 17 16.403 1.981 -8.371 1.00 54.11 H new ATOM 0 HB3 TYR A 17 15.686 0.517 -9.014 1.00 54.11 H new ATOM 0 HD1 TYR A 17 16.374 -0.221 -11.385 1.00 52.54 H new ATOM 0 HD2 TYR A 17 18.486 2.767 -9.201 1.00 64.21 H new ATOM 0 HE1 TYR A 17 18.327 -0.542 -12.838 1.00 54.44 H new ATOM 0 HE2 TYR A 17 20.438 2.452 -10.656 1.00 23.41 H new ATOM 0 HH TYR A 17 21.311 1.365 -12.369 1.00 21.40 H new ATOM 305 N GLY A 18 14.982 4.031 -11.655 1.00 44.21 N ATOM 306 CA GLY A 18 15.456 5.237 -12.310 1.00 31.41 C ATOM 307 C GLY A 18 14.910 5.385 -13.716 1.00 52.31 C ATOM 308 O GLY A 18 15.657 5.667 -14.653 1.00 1.54 O ATOM 0 H GLY A 18 14.201 3.569 -12.121 1.00 44.21 H new ATOM 0 HA2 GLY A 18 15.168 6.106 -11.718 1.00 31.41 H new ATOM 0 HA3 GLY A 18 16.545 5.223 -12.346 1.00 31.41 H new TER 312 GLY A 18