USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 167 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 ILE N :NH3+ -164:sc= -0.0461 (180deg=-0.385) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.413 X(o=-0.41,f=-0.0039) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 171:sc= -0.0225 (180deg=-0.176) USER MOD Single : A 17 TYR OH : rot -152:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -0.119 1.888 1.687 1.00 24.10 N ATOM 2 CA ILE A 1 0.852 1.398 0.686 1.00 62.35 C ATOM 3 C ILE A 1 1.758 2.536 0.240 1.00 32.35 C ATOM 4 O ILE A 1 1.304 3.502 -0.373 1.00 35.23 O ATOM 5 CB ILE A 1 0.135 0.802 -0.548 1.00 65.13 C ATOM 6 CG1 ILE A 1 -0.794 -0.347 -0.137 1.00 32.13 C ATOM 7 CG2 ILE A 1 1.141 0.321 -1.587 1.00 62.50 C ATOM 8 CD1 ILE A 1 -0.075 -1.515 0.507 1.00 32.32 C ATOM 0 H1 ILE A 1 -0.545 1.079 2.182 1.00 24.10 H new ATOM 0 H2 ILE A 1 0.369 2.497 2.375 1.00 24.10 H new ATOM 0 H3 ILE A 1 -0.865 2.434 1.209 1.00 24.10 H new ATOM 0 HA ILE A 1 1.446 0.613 1.154 1.00 62.35 H new ATOM 0 HB ILE A 1 -0.468 1.593 -0.995 1.00 65.13 H new ATOM 0 HG12 ILE A 1 -1.543 0.034 0.558 1.00 32.13 H new ATOM 0 HG13 ILE A 1 -1.328 -0.703 -1.018 1.00 32.13 H new ATOM 0 HG21 ILE A 1 0.609 -0.093 -2.444 1.00 62.50 H new ATOM 0 HG22 ILE A 1 1.757 1.159 -1.913 1.00 62.50 H new ATOM 0 HG23 ILE A 1 1.777 -0.448 -1.149 1.00 62.50 H new ATOM 0 HD11 ILE A 1 -0.798 -2.287 0.770 1.00 32.32 H new ATOM 0 HD12 ILE A 1 0.654 -1.924 -0.192 1.00 32.32 H new ATOM 0 HD13 ILE A 1 0.437 -1.175 1.408 1.00 32.32 H new ATOM 22 N GLY A 2 3.037 2.421 0.563 1.00 41.52 N ATOM 23 CA GLY A 2 3.985 3.456 0.212 1.00 43.13 C ATOM 24 C GLY A 2 4.347 4.321 1.402 1.00 71.31 C ATOM 25 O GLY A 2 3.475 4.948 2.010 1.00 52.24 O ATOM 0 H GLY A 2 3.436 1.627 1.063 1.00 41.52 H new ATOM 0 HA2 GLY A 2 4.888 2.999 -0.192 1.00 43.13 H new ATOM 0 HA3 GLY A 2 3.564 4.081 -0.576 1.00 43.13 H new ATOM 29 N LEU A 3 5.630 4.350 1.736 1.00 53.23 N ATOM 30 CA LEU A 3 6.112 5.130 2.872 1.00 12.34 C ATOM 31 C LEU A 3 5.821 6.617 2.671 1.00 0.10 C ATOM 32 O LEU A 3 6.033 7.157 1.590 1.00 53.32 O ATOM 33 CB LEU A 3 7.617 4.910 3.065 1.00 14.44 C ATOM 34 CG LEU A 3 8.227 5.603 4.288 1.00 31.23 C ATOM 35 CD1 LEU A 3 7.634 5.045 5.574 1.00 44.41 C ATOM 36 CD2 LEU A 3 9.740 5.451 4.282 1.00 60.34 C ATOM 0 H LEU A 3 6.359 3.841 1.236 1.00 53.23 H new ATOM 0 HA LEU A 3 5.586 4.794 3.766 1.00 12.34 H new ATOM 0 HB2 LEU A 3 7.804 3.839 3.143 1.00 14.44 H new ATOM 0 HB3 LEU A 3 8.136 5.260 2.173 1.00 14.44 H new ATOM 0 HG LEU A 3 7.987 6.665 4.239 1.00 31.23 H new ATOM 0 HD11 LEU A 3 8.081 5.551 6.430 1.00 44.41 H new ATOM 0 HD12 LEU A 3 6.556 5.208 5.578 1.00 44.41 H new ATOM 0 HD13 LEU A 3 7.840 3.976 5.636 1.00 44.41 H new ATOM 0 HD21 LEU A 3 10.159 5.948 5.157 1.00 60.34 H new ATOM 0 HD22 LEU A 3 9.999 4.393 4.307 1.00 60.34 H new ATOM 0 HD23 LEU A 3 10.147 5.903 3.378 1.00 60.34 H new ATOM 48 N ARG A 4 5.344 7.274 3.724 1.00 31.30 N ATOM 49 CA ARG A 4 5.002 8.694 3.658 1.00 20.44 C ATOM 50 C ARG A 4 6.248 9.581 3.654 1.00 51.51 C ATOM 51 O ARG A 4 6.145 10.807 3.641 1.00 14.00 O ATOM 52 CB ARG A 4 4.095 9.075 4.826 1.00 15.41 C ATOM 53 CG ARG A 4 2.739 8.379 4.816 1.00 33.43 C ATOM 54 CD ARG A 4 1.954 8.665 3.540 1.00 21.20 C ATOM 55 NE ARG A 4 2.102 7.601 2.544 1.00 63.31 N ATOM 56 CZ ARG A 4 1.370 7.520 1.430 1.00 41.43 C ATOM 57 NH1 ARG A 4 0.519 8.489 1.115 1.00 34.23 N ATOM 58 NH2 ARG A 4 1.511 6.476 0.620 1.00 52.24 N ATOM 0 H ARG A 4 5.185 6.846 4.636 1.00 31.30 H new ATOM 0 HA ARG A 4 4.473 8.859 2.719 1.00 20.44 H new ATOM 0 HB2 ARG A 4 4.605 8.839 5.760 1.00 15.41 H new ATOM 0 HB3 ARG A 4 3.938 10.153 4.813 1.00 15.41 H new ATOM 0 HG2 ARG A 4 2.884 7.303 4.918 1.00 33.43 H new ATOM 0 HG3 ARG A 4 2.158 8.706 5.679 1.00 33.43 H new ATOM 0 HD2 ARG A 4 0.899 8.786 3.785 1.00 21.20 H new ATOM 0 HD3 ARG A 4 2.292 9.609 3.112 1.00 21.20 H new ATOM 0 HE ARG A 4 2.805 6.881 2.711 1.00 63.31 H new ATOM 0 HH11 ARG A 4 0.422 9.301 1.725 1.00 34.23 H new ATOM 0 HH12 ARG A 4 -0.038 8.422 0.263 1.00 34.23 H new ATOM 0 HH21 ARG A 4 2.177 5.739 0.850 1.00 52.24 H new ATOM 0 HH22 ARG A 4 0.953 6.412 -0.231 1.00 52.24 H new ATOM 72 N GLY A 5 7.418 8.956 3.681 1.00 53.53 N ATOM 73 CA GLY A 5 8.672 9.691 3.621 1.00 63.54 C ATOM 74 C GLY A 5 9.032 10.360 4.933 1.00 30.53 C ATOM 75 O GLY A 5 10.097 10.107 5.496 1.00 10.30 O ATOM 0 H GLY A 5 7.523 7.943 3.744 1.00 53.53 H new ATOM 0 HA2 GLY A 5 9.473 9.009 3.336 1.00 63.54 H new ATOM 0 HA3 GLY A 5 8.605 10.448 2.840 1.00 63.54 H new ATOM 79 N LEU A 6 8.133 11.200 5.430 1.00 4.43 N ATOM 80 CA LEU A 6 8.351 11.912 6.684 1.00 22.11 C ATOM 81 C LEU A 6 7.857 11.087 7.866 1.00 53.40 C ATOM 82 O LEU A 6 7.842 11.554 9.001 1.00 53.25 O ATOM 83 CB LEU A 6 7.648 13.278 6.667 1.00 23.35 C ATOM 84 CG LEU A 6 8.372 14.398 5.908 1.00 35.24 C ATOM 85 CD1 LEU A 6 9.786 14.574 6.437 1.00 3.32 C ATOM 86 CD2 LEU A 6 8.385 14.134 4.408 1.00 54.34 C ATOM 0 H LEU A 6 7.241 11.406 4.981 1.00 4.43 H new ATOM 0 HA LEU A 6 9.423 12.074 6.794 1.00 22.11 H new ATOM 0 HB2 LEU A 6 6.659 13.150 6.228 1.00 23.35 H new ATOM 0 HB3 LEU A 6 7.500 13.601 7.697 1.00 23.35 H new ATOM 0 HG LEU A 6 7.823 15.324 6.075 1.00 35.24 H new ATOM 0 HD11 LEU A 6 10.284 15.372 5.887 1.00 3.32 H new ATOM 0 HD12 LEU A 6 9.749 14.831 7.496 1.00 3.32 H new ATOM 0 HD13 LEU A 6 10.341 13.645 6.309 1.00 3.32 H new ATOM 0 HD21 LEU A 6 8.905 14.946 3.900 1.00 54.34 H new ATOM 0 HD22 LEU A 6 8.898 13.193 4.209 1.00 54.34 H new ATOM 0 HD23 LEU A 6 7.361 14.073 4.040 1.00 54.34 H new ATOM 98 N GLY A 7 7.429 9.866 7.586 1.00 53.11 N ATOM 99 CA GLY A 7 6.980 8.961 8.632 1.00 34.02 C ATOM 100 C GLY A 7 5.565 9.260 9.109 1.00 4.42 C ATOM 101 O GLY A 7 4.805 8.340 9.387 1.00 61.12 O ATOM 0 H GLY A 7 7.383 9.479 6.643 1.00 53.11 H new ATOM 0 HA2 GLY A 7 7.024 7.937 8.262 1.00 34.02 H new ATOM 0 HA3 GLY A 7 7.664 9.024 9.478 1.00 34.02 H new ATOM 105 N ARG A 8 5.210 10.546 9.113 1.00 53.41 N ATOM 106 CA ARG A 8 3.910 11.050 9.585 1.00 3.03 C ATOM 107 C ARG A 8 3.384 10.327 10.838 1.00 52.34 C ATOM 108 O ARG A 8 3.689 10.721 11.965 1.00 72.02 O ATOM 109 CB ARG A 8 2.877 10.999 8.458 1.00 74.13 C ATOM 110 CG ARG A 8 3.243 11.872 7.271 1.00 72.21 C ATOM 111 CD ARG A 8 2.144 11.883 6.225 1.00 71.24 C ATOM 112 NE ARG A 8 2.562 12.580 5.012 1.00 11.11 N ATOM 113 CZ ARG A 8 1.921 12.504 3.846 1.00 35.13 C ATOM 114 NH1 ARG A 8 0.790 11.822 3.745 1.00 62.20 N ATOM 115 NH2 ARG A 8 2.410 13.120 2.779 1.00 3.35 N ATOM 0 H ARG A 8 5.829 11.286 8.782 1.00 53.41 H new ATOM 0 HA ARG A 8 4.074 12.086 9.883 1.00 3.03 H new ATOM 0 HB2 ARG A 8 2.766 9.968 8.122 1.00 74.13 H new ATOM 0 HB3 ARG A 8 1.909 11.313 8.847 1.00 74.13 H new ATOM 0 HG2 ARG A 8 3.432 12.890 7.612 1.00 72.21 H new ATOM 0 HG3 ARG A 8 4.168 11.509 6.823 1.00 72.21 H new ATOM 0 HD2 ARG A 8 1.865 10.858 5.979 1.00 71.24 H new ATOM 0 HD3 ARG A 8 1.256 12.365 6.634 1.00 71.24 H new ATOM 0 HE ARG A 8 3.398 13.162 5.060 1.00 11.11 H new ATOM 0 HH11 ARG A 8 0.404 11.351 4.563 1.00 62.20 H new ATOM 0 HH12 ARG A 8 0.305 11.768 2.849 1.00 62.20 H new ATOM 0 HH21 ARG A 8 3.277 13.652 2.850 1.00 3.35 H new ATOM 0 HH22 ARG A 8 1.919 13.062 1.887 1.00 3.35 H new ATOM 129 N LYS A 9 2.610 9.265 10.629 1.00 64.40 N ATOM 130 CA LYS A 9 1.978 8.527 11.724 1.00 35.12 C ATOM 131 C LYS A 9 2.997 7.670 12.469 1.00 5.43 C ATOM 132 O LYS A 9 2.751 7.211 13.584 1.00 13.33 O ATOM 133 CB LYS A 9 0.851 7.657 11.172 1.00 72.34 C ATOM 134 CG LYS A 9 -0.214 8.458 10.434 1.00 1.45 C ATOM 135 CD LYS A 9 -1.212 7.561 9.720 1.00 10.23 C ATOM 136 CE LYS A 9 -2.000 6.700 10.690 1.00 75.34 C ATOM 137 NZ LYS A 9 -3.022 5.881 9.990 1.00 42.20 N ATOM 0 H LYS A 9 2.403 8.892 9.703 1.00 64.40 H new ATOM 0 HA LYS A 9 1.565 9.244 12.434 1.00 35.12 H new ATOM 0 HB2 LYS A 9 1.272 6.913 10.495 1.00 72.34 H new ATOM 0 HB3 LYS A 9 0.384 7.113 11.993 1.00 72.34 H new ATOM 0 HG2 LYS A 9 -0.743 9.096 11.142 1.00 1.45 H new ATOM 0 HG3 LYS A 9 0.265 9.116 9.709 1.00 1.45 H new ATOM 0 HD2 LYS A 9 -1.900 8.175 9.139 1.00 10.23 H new ATOM 0 HD3 LYS A 9 -0.683 6.920 9.014 1.00 10.23 H new ATOM 0 HE2 LYS A 9 -1.318 6.045 11.233 1.00 75.34 H new ATOM 0 HE3 LYS A 9 -2.487 7.336 11.429 1.00 75.34 H new ATOM 0 HZ1 LYS A 9 -3.541 5.306 10.684 1.00 42.20 H new ATOM 0 HZ2 LYS A 9 -3.687 6.507 9.493 1.00 42.20 H new ATOM 0 HZ3 LYS A 9 -2.555 5.256 9.303 1.00 42.20 H new ATOM 151 N ILE A 10 4.143 7.470 11.842 1.00 0.24 N ATOM 152 CA ILE A 10 5.268 6.771 12.450 1.00 14.53 C ATOM 153 C ILE A 10 6.114 7.785 13.230 1.00 3.42 C ATOM 154 O ILE A 10 7.329 7.654 13.343 1.00 32.23 O ATOM 155 CB ILE A 10 6.132 6.047 11.381 1.00 32.22 C ATOM 156 CG1 ILE A 10 5.242 5.294 10.382 1.00 61.21 C ATOM 157 CG2 ILE A 10 7.110 5.074 12.035 1.00 62.34 C ATOM 158 CD1 ILE A 10 4.399 4.202 11.008 1.00 60.21 C ATOM 0 H ILE A 10 4.323 7.789 10.890 1.00 0.24 H new ATOM 0 HA ILE A 10 4.887 6.006 13.127 1.00 14.53 H new ATOM 0 HB ILE A 10 6.701 6.807 10.846 1.00 32.22 H new ATOM 0 HG12 ILE A 10 4.584 6.008 9.888 1.00 61.21 H new ATOM 0 HG13 ILE A 10 5.873 4.854 9.609 1.00 61.21 H new ATOM 0 HG21 ILE A 10 7.702 4.581 11.264 1.00 62.34 H new ATOM 0 HG22 ILE A 10 7.772 5.620 12.707 1.00 62.34 H new ATOM 0 HG23 ILE A 10 6.555 4.326 12.601 1.00 62.34 H new ATOM 0 HD11 ILE A 10 3.799 3.718 10.237 1.00 60.21 H new ATOM 0 HD12 ILE A 10 5.050 3.464 11.478 1.00 60.21 H new ATOM 0 HD13 ILE A 10 3.741 4.637 11.760 1.00 60.21 H new ATOM 170 N ALA A 11 5.433 8.817 13.733 1.00 73.43 N ATOM 171 CA ALA A 11 6.048 9.968 14.410 1.00 43.01 C ATOM 172 C ALA A 11 7.167 9.600 15.396 1.00 42.55 C ATOM 173 O ALA A 11 8.086 10.396 15.608 1.00 24.05 O ATOM 174 CB ALA A 11 4.974 10.763 15.130 1.00 24.43 C ATOM 0 H ALA A 11 4.416 8.880 13.681 1.00 73.43 H new ATOM 0 HA ALA A 11 6.522 10.562 13.629 1.00 43.01 H new ATOM 0 HB1 ALA A 11 5.429 11.617 15.632 1.00 24.43 H new ATOM 0 HB2 ALA A 11 4.238 11.117 14.408 1.00 24.43 H new ATOM 0 HB3 ALA A 11 4.483 10.127 15.867 1.00 24.43 H new ATOM 180 N LEU A 12 7.087 8.418 16.006 1.00 43.52 N ATOM 181 CA LEU A 12 8.136 7.952 16.914 1.00 23.23 C ATOM 182 C LEU A 12 9.475 7.876 16.186 1.00 50.53 C ATOM 183 O LEU A 12 10.513 8.243 16.729 1.00 73.04 O ATOM 184 CB LEU A 12 7.791 6.580 17.502 1.00 72.51 C ATOM 185 CG LEU A 12 6.664 6.564 18.542 1.00 75.41 C ATOM 186 CD1 LEU A 12 5.303 6.789 17.897 1.00 24.25 C ATOM 187 CD2 LEU A 12 6.678 5.254 19.310 1.00 74.12 C ATOM 0 H LEU A 12 6.310 7.767 15.889 1.00 43.52 H new ATOM 0 HA LEU A 12 8.210 8.670 17.731 1.00 23.23 H new ATOM 0 HB2 LEU A 12 7.515 5.914 16.684 1.00 72.51 H new ATOM 0 HB3 LEU A 12 8.689 6.166 17.961 1.00 72.51 H new ATOM 0 HG LEU A 12 6.839 7.385 19.237 1.00 75.41 H new ATOM 0 HD11 LEU A 12 4.529 6.771 18.664 1.00 24.25 H new ATOM 0 HD12 LEU A 12 5.294 7.756 17.395 1.00 24.25 H new ATOM 0 HD13 LEU A 12 5.110 6.001 17.169 1.00 24.25 H new ATOM 0 HD21 LEU A 12 5.873 5.255 20.045 1.00 74.12 H new ATOM 0 HD22 LEU A 12 6.536 4.425 18.617 1.00 74.12 H new ATOM 0 HD23 LEU A 12 7.635 5.141 19.819 1.00 74.12 H new ATOM 199 N ILE A 13 9.433 7.412 14.942 1.00 11.34 N ATOM 200 CA ILE A 13 10.622 7.327 14.105 1.00 72.41 C ATOM 201 C ILE A 13 10.795 8.621 13.307 1.00 20.44 C ATOM 202 O ILE A 13 11.896 8.957 12.877 1.00 30.03 O ATOM 203 CB ILE A 13 10.547 6.114 13.139 1.00 12.21 C ATOM 204 CG1 ILE A 13 10.331 4.815 13.927 1.00 72.25 C ATOM 205 CG2 ILE A 13 11.804 6.007 12.284 1.00 24.12 C ATOM 206 CD1 ILE A 13 11.439 4.503 14.914 1.00 65.52 C ATOM 0 H ILE A 13 8.579 7.086 14.489 1.00 11.34 H new ATOM 0 HA ILE A 13 11.484 7.186 14.758 1.00 72.41 H new ATOM 0 HB ILE A 13 9.698 6.271 12.473 1.00 12.21 H new ATOM 0 HG12 ILE A 13 9.386 4.882 14.466 1.00 72.25 H new ATOM 0 HG13 ILE A 13 10.240 3.987 13.225 1.00 72.25 H new ATOM 0 HG21 ILE A 13 11.720 5.148 11.619 1.00 24.12 H new ATOM 0 HG22 ILE A 13 11.919 6.915 11.691 1.00 24.12 H new ATOM 0 HG23 ILE A 13 12.673 5.882 12.929 1.00 24.12 H new ATOM 0 HD11 ILE A 13 11.214 3.570 15.431 1.00 65.52 H new ATOM 0 HD12 ILE A 13 12.384 4.403 14.380 1.00 65.52 H new ATOM 0 HD13 ILE A 13 11.517 5.311 15.641 1.00 65.52 H new ATOM 218 N HIS A 14 9.700 9.355 13.124 1.00 31.42 N ATOM 219 CA HIS A 14 9.749 10.649 12.444 1.00 21.33 C ATOM 220 C HIS A 14 10.740 11.576 13.135 1.00 40.13 C ATOM 221 O HIS A 14 11.557 12.217 12.482 1.00 22.45 O ATOM 222 CB HIS A 14 8.354 11.294 12.403 1.00 33.44 C ATOM 223 CG HIS A 14 8.337 12.718 11.909 1.00 13.21 C ATOM 224 ND1 HIS A 14 7.473 13.668 12.400 1.00 61.12 N ATOM 225 CD2 HIS A 14 9.078 13.346 10.962 1.00 70.12 C ATOM 226 CE1 HIS A 14 7.677 14.811 11.778 1.00 60.20 C ATOM 227 NE2 HIS A 14 8.648 14.648 10.901 1.00 74.34 N ATOM 0 H HIS A 14 8.769 9.078 13.436 1.00 31.42 H new ATOM 0 HA HIS A 14 10.082 10.484 11.419 1.00 21.33 H new ATOM 0 HB2 HIS A 14 7.709 10.693 11.762 1.00 33.44 H new ATOM 0 HB3 HIS A 14 7.925 11.265 13.405 1.00 33.44 H new ATOM 0 HD2 HIS A 14 9.862 12.903 10.366 1.00 70.12 H new ATOM 0 HE1 HIS A 14 7.138 15.730 11.957 1.00 60.20 H new ATOM 0 HE2 HIS A 14 9.018 15.369 10.281 1.00 74.34 H new ATOM 236 N LYS A 15 10.688 11.620 14.459 1.00 5.34 N ATOM 237 CA LYS A 15 11.565 12.502 15.220 1.00 20.41 C ATOM 238 C LYS A 15 13.007 11.994 15.220 1.00 72.51 C ATOM 239 O LYS A 15 13.901 12.643 15.764 1.00 2.11 O ATOM 240 CB LYS A 15 11.064 12.661 16.657 1.00 33.40 C ATOM 241 CG LYS A 15 11.082 11.373 17.468 1.00 24.13 C ATOM 242 CD LYS A 15 10.704 11.622 18.923 1.00 34.43 C ATOM 243 CE LYS A 15 11.618 12.652 19.564 1.00 11.32 C ATOM 244 NZ LYS A 15 11.286 12.884 20.995 1.00 43.21 N ATOM 0 H LYS A 15 10.052 11.059 15.027 1.00 5.34 H new ATOM 0 HA LYS A 15 11.548 13.477 14.732 1.00 20.41 H new ATOM 0 HB2 LYS A 15 11.678 13.405 17.164 1.00 33.40 H new ATOM 0 HB3 LYS A 15 10.046 13.049 16.634 1.00 33.40 H new ATOM 0 HG2 LYS A 15 10.389 10.656 17.029 1.00 24.13 H new ATOM 0 HG3 LYS A 15 12.075 10.926 17.421 1.00 24.13 H new ATOM 0 HD2 LYS A 15 9.671 11.965 18.979 1.00 34.43 H new ATOM 0 HD3 LYS A 15 10.760 10.687 19.480 1.00 34.43 H new ATOM 0 HE2 LYS A 15 12.652 12.318 19.482 1.00 11.32 H new ATOM 0 HE3 LYS A 15 11.542 13.592 19.018 1.00 11.32 H new ATOM 0 HZ1 LYS A 15 11.935 13.594 21.391 1.00 43.21 H new ATOM 0 HZ2 LYS A 15 10.307 13.228 21.073 1.00 43.21 H new ATOM 0 HZ3 LYS A 15 11.383 11.993 21.523 1.00 43.21 H new ATOM 258 N LYS A 16 13.232 10.839 14.609 1.00 45.21 N ATOM 259 CA LYS A 16 14.572 10.283 14.511 1.00 14.21 C ATOM 260 C LYS A 16 15.374 10.995 13.429 1.00 74.15 C ATOM 261 O LYS A 16 16.540 11.331 13.631 1.00 35.50 O ATOM 262 CB LYS A 16 14.515 8.782 14.219 1.00 33.23 C ATOM 263 CG LYS A 16 15.879 8.153 13.995 1.00 74.14 C ATOM 264 CD LYS A 16 15.771 6.667 13.710 1.00 31.21 C ATOM 265 CE LYS A 16 17.131 6.069 13.379 1.00 23.51 C ATOM 266 NZ LYS A 16 18.115 6.259 14.481 1.00 73.33 N ATOM 0 H LYS A 16 12.505 10.271 14.175 1.00 45.21 H new ATOM 0 HA LYS A 16 15.069 10.434 15.469 1.00 14.21 H new ATOM 0 HB2 LYS A 16 14.024 8.277 15.051 1.00 33.23 H new ATOM 0 HB3 LYS A 16 13.898 8.615 13.336 1.00 33.23 H new ATOM 0 HG2 LYS A 16 16.376 8.648 13.161 1.00 74.14 H new ATOM 0 HG3 LYS A 16 16.502 8.310 14.876 1.00 74.14 H new ATOM 0 HD2 LYS A 16 15.348 6.158 14.576 1.00 31.21 H new ATOM 0 HD3 LYS A 16 15.086 6.503 12.878 1.00 31.21 H new ATOM 0 HE2 LYS A 16 17.018 5.004 13.176 1.00 23.51 H new ATOM 0 HE3 LYS A 16 17.515 6.528 12.468 1.00 23.51 H new ATOM 0 HZ1 LYS A 16 18.974 5.708 14.279 1.00 73.33 H new ATOM 0 HZ2 LYS A 16 18.360 7.267 14.558 1.00 73.33 H new ATOM 0 HZ3 LYS A 16 17.699 5.935 15.377 1.00 73.33 H new ATOM 280 N TYR A 17 14.753 11.233 12.282 1.00 4.43 N ATOM 281 CA TYR A 17 15.454 11.876 11.177 1.00 13.24 C ATOM 282 C TYR A 17 14.831 13.223 10.825 1.00 24.44 C ATOM 283 O TYR A 17 15.377 13.977 10.019 1.00 51.54 O ATOM 284 CB TYR A 17 15.478 10.960 9.949 1.00 44.14 C ATOM 285 CG TYR A 17 14.109 10.522 9.478 1.00 11.23 C ATOM 286 CD1 TYR A 17 13.476 9.428 10.054 1.00 30.43 C ATOM 287 CD2 TYR A 17 13.451 11.200 8.462 1.00 45.35 C ATOM 288 CE1 TYR A 17 12.228 9.021 9.629 1.00 34.30 C ATOM 289 CE2 TYR A 17 12.201 10.800 8.032 1.00 43.54 C ATOM 290 CZ TYR A 17 11.596 9.712 8.618 1.00 4.22 C ATOM 291 OH TYR A 17 10.356 9.311 8.186 1.00 40.41 O ATOM 0 H TYR A 17 13.779 10.995 12.092 1.00 4.43 H new ATOM 0 HA TYR A 17 16.479 12.059 11.499 1.00 13.24 H new ATOM 0 HB2 TYR A 17 15.983 11.477 9.133 1.00 44.14 H new ATOM 0 HB3 TYR A 17 16.071 10.075 10.181 1.00 44.14 H new ATOM 0 HD1 TYR A 17 13.969 8.887 10.848 1.00 30.43 H new ATOM 0 HD2 TYR A 17 13.924 12.054 8.000 1.00 45.35 H new ATOM 0 HE1 TYR A 17 11.750 8.167 10.085 1.00 34.30 H new ATOM 0 HE2 TYR A 17 11.701 11.338 7.240 1.00 43.54 H new ATOM 0 HH TYR A 17 10.240 9.562 7.246 1.00 40.41 H new ATOM 301 N GLY A 18 13.695 13.528 11.429 1.00 20.34 N ATOM 302 CA GLY A 18 13.022 14.778 11.152 1.00 13.20 C ATOM 303 C GLY A 18 12.971 15.672 12.369 1.00 72.20 C ATOM 304 O GLY A 18 12.904 15.140 13.498 1.00 72.52 O ATOM 305 OXT GLY A 18 13.007 16.909 12.208 1.00 0.00 O ATOM 0 H GLY A 18 13.225 12.930 12.109 1.00 20.34 H new ATOM 0 HA2 GLY A 18 13.537 15.296 10.342 1.00 13.20 H new ATOM 0 HA3 GLY A 18 12.008 14.576 10.807 1.00 13.20 H new TER 309 GLY A 18