USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 165 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot -140:sc=-0.00791 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 173:sc= -0.0135 (180deg=-0.124) USER MOD Single : A 16 LYS NZ :NH3+ -169:sc= -0.0377 (180deg=-0.253) USER MOD Single : A 17 TYR OH : rot 169:sc= -3.34! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.391 4.182 -5.152 1.00 11.13 N ATOM 2 CA GLY A 1 0.813 3.321 -5.125 1.00 64.53 C ATOM 3 C GLY A 1 0.600 2.035 -5.890 1.00 13.44 C ATOM 4 O GLY A 1 0.034 2.044 -6.986 1.00 2.14 O ATOM 0 H1 GLY A 1 -0.206 5.054 -4.617 1.00 11.13 H new ATOM 0 H2 GLY A 1 -0.624 4.423 -6.137 1.00 11.13 H new ATOM 0 H3 GLY A 1 -1.190 3.675 -4.721 1.00 11.13 H new ATOM 0 HA2 GLY A 1 1.657 3.863 -5.552 1.00 64.53 H new ATOM 0 HA3 GLY A 1 1.072 3.091 -4.092 1.00 64.53 H new ATOM 10 N GLY A 2 1.046 0.924 -5.321 1.00 34.42 N ATOM 11 CA GLY A 2 0.839 -0.360 -5.956 1.00 3.24 C ATOM 12 C GLY A 2 2.076 -0.858 -6.675 1.00 22.30 C ATOM 13 O GLY A 2 2.947 -1.465 -6.060 1.00 4.50 O ATOM 0 H GLY A 2 1.546 0.889 -4.433 1.00 34.42 H new ATOM 0 HA2 GLY A 2 0.542 -1.090 -5.203 1.00 3.24 H new ATOM 0 HA3 GLY A 2 0.016 -0.282 -6.667 1.00 3.24 H new ATOM 17 N LEU A 3 2.164 -0.572 -7.971 1.00 52.04 N ATOM 18 CA LEU A 3 3.279 -1.040 -8.795 1.00 74.01 C ATOM 19 C LEU A 3 4.588 -0.408 -8.333 1.00 14.43 C ATOM 20 O LEU A 3 5.601 -1.086 -8.169 1.00 60.54 O ATOM 21 CB LEU A 3 3.050 -0.709 -10.278 1.00 60.22 C ATOM 22 CG LEU A 3 1.850 -1.391 -10.945 1.00 44.04 C ATOM 23 CD1 LEU A 3 0.541 -0.726 -10.539 1.00 0.34 C ATOM 24 CD2 LEU A 3 2.011 -1.362 -12.455 1.00 3.12 C ATOM 0 H LEU A 3 1.474 -0.016 -8.477 1.00 52.04 H new ATOM 0 HA LEU A 3 3.339 -2.122 -8.682 1.00 74.01 H new ATOM 0 HB2 LEU A 3 2.928 0.370 -10.374 1.00 60.22 H new ATOM 0 HB3 LEU A 3 3.949 -0.978 -10.832 1.00 60.22 H new ATOM 0 HG LEU A 3 1.816 -2.427 -10.608 1.00 44.04 H new ATOM 0 HD11 LEU A 3 -0.291 -1.232 -11.028 1.00 0.34 H new ATOM 0 HD12 LEU A 3 0.420 -0.791 -9.458 1.00 0.34 H new ATOM 0 HD13 LEU A 3 0.556 0.321 -10.840 1.00 0.34 H new ATOM 0 HD21 LEU A 3 1.154 -1.848 -12.922 1.00 3.12 H new ATOM 0 HD22 LEU A 3 2.071 -0.328 -12.795 1.00 3.12 H new ATOM 0 HD23 LEU A 3 2.924 -1.889 -12.734 1.00 3.12 H new ATOM 36 N ARG A 4 4.552 0.895 -8.117 1.00 74.32 N ATOM 37 CA ARG A 4 5.719 1.630 -7.653 1.00 64.14 C ATOM 38 C ARG A 4 6.011 1.296 -6.193 1.00 43.04 C ATOM 39 O ARG A 4 7.150 1.367 -5.735 1.00 51.03 O ATOM 40 CB ARG A 4 5.469 3.127 -7.820 1.00 34.12 C ATOM 41 CG ARG A 4 6.664 3.997 -7.492 1.00 11.42 C ATOM 42 CD ARG A 4 6.373 5.445 -7.818 1.00 64.10 C ATOM 43 NE ARG A 4 5.984 5.614 -9.219 1.00 13.24 N ATOM 44 CZ ARG A 4 5.472 6.732 -9.728 1.00 2.24 C ATOM 45 NH1 ARG A 4 5.374 7.823 -8.981 1.00 44.51 N ATOM 46 NH2 ARG A 4 5.084 6.771 -10.994 1.00 52.31 N ATOM 0 H ARG A 4 3.722 1.471 -8.256 1.00 74.32 H new ATOM 0 HA ARG A 4 6.587 1.342 -8.246 1.00 64.14 H new ATOM 0 HB2 ARG A 4 5.165 3.320 -8.849 1.00 34.12 H new ATOM 0 HB3 ARG A 4 4.636 3.418 -7.181 1.00 34.12 H new ATOM 0 HG2 ARG A 4 6.913 3.899 -6.435 1.00 11.42 H new ATOM 0 HG3 ARG A 4 7.533 3.659 -8.057 1.00 11.42 H new ATOM 0 HD2 ARG A 4 5.575 5.811 -7.172 1.00 64.10 H new ATOM 0 HD3 ARG A 4 7.255 6.050 -7.609 1.00 64.10 H new ATOM 0 HE ARG A 4 6.114 4.821 -9.848 1.00 13.24 H new ATOM 0 HH11 ARG A 4 5.692 7.808 -8.012 1.00 44.51 H new ATOM 0 HH12 ARG A 4 4.981 8.678 -9.375 1.00 44.51 H new ATOM 0 HH21 ARG A 4 5.177 5.943 -11.582 1.00 52.31 H new ATOM 0 HH22 ARG A 4 4.692 7.629 -11.381 1.00 52.31 H new ATOM 60 N SER A 5 4.970 0.909 -5.477 1.00 50.05 N ATOM 61 CA SER A 5 5.081 0.577 -4.068 1.00 21.20 C ATOM 62 C SER A 5 5.620 -0.832 -3.870 1.00 41.04 C ATOM 63 O SER A 5 6.070 -1.159 -2.783 1.00 3.14 O ATOM 64 CB SER A 5 3.719 0.696 -3.394 1.00 24.24 C ATOM 65 OG SER A 5 3.146 1.971 -3.620 1.00 10.33 O ATOM 0 H SER A 5 4.027 0.816 -5.855 1.00 50.05 H new ATOM 0 HA SER A 5 5.780 1.280 -3.616 1.00 21.20 H new ATOM 0 HB2 SER A 5 3.053 -0.078 -3.775 1.00 24.24 H new ATOM 0 HB3 SER A 5 3.824 0.526 -2.322 1.00 24.24 H new ATOM 0 HG SER A 5 2.706 2.282 -2.801 1.00 10.33 H new ATOM 71 N LEU A 6 5.569 -1.646 -4.928 1.00 25.22 N ATOM 72 CA LEU A 6 5.818 -3.098 -4.838 1.00 62.43 C ATOM 73 C LEU A 6 6.958 -3.467 -3.888 1.00 41.13 C ATOM 74 O LEU A 6 6.766 -4.274 -2.980 1.00 43.21 O ATOM 75 CB LEU A 6 6.103 -3.690 -6.220 1.00 60.40 C ATOM 76 CG LEU A 6 4.886 -3.843 -7.131 1.00 32.03 C ATOM 77 CD1 LEU A 6 5.297 -4.427 -8.472 1.00 32.14 C ATOM 78 CD2 LEU A 6 3.840 -4.721 -6.469 1.00 73.43 C ATOM 0 H LEU A 6 5.355 -1.324 -5.872 1.00 25.22 H new ATOM 0 HA LEU A 6 4.903 -3.524 -4.427 1.00 62.43 H new ATOM 0 HB2 LEU A 6 6.835 -3.058 -6.723 1.00 60.40 H new ATOM 0 HB3 LEU A 6 6.563 -4.669 -6.089 1.00 60.40 H new ATOM 0 HG LEU A 6 4.454 -2.857 -7.302 1.00 32.03 H new ATOM 0 HD11 LEU A 6 4.418 -4.529 -9.109 1.00 32.14 H new ATOM 0 HD12 LEU A 6 6.018 -3.765 -8.952 1.00 32.14 H new ATOM 0 HD13 LEU A 6 5.750 -5.406 -8.319 1.00 32.14 H new ATOM 0 HD21 LEU A 6 2.979 -4.821 -7.129 1.00 73.43 H new ATOM 0 HD22 LEU A 6 4.263 -5.706 -6.272 1.00 73.43 H new ATOM 0 HD23 LEU A 6 3.526 -4.267 -5.529 1.00 73.43 H new ATOM 90 N GLY A 7 8.130 -2.874 -4.087 1.00 72.53 N ATOM 91 CA GLY A 7 9.281 -3.197 -3.255 1.00 42.55 C ATOM 92 C GLY A 7 9.034 -2.937 -1.780 1.00 22.41 C ATOM 93 O GLY A 7 9.400 -3.749 -0.930 1.00 51.21 O ATOM 0 H GLY A 7 8.306 -2.175 -4.809 1.00 72.53 H new ATOM 0 HA2 GLY A 7 9.542 -4.246 -3.395 1.00 42.55 H new ATOM 0 HA3 GLY A 7 10.138 -2.609 -3.584 1.00 42.55 H new ATOM 97 N ARG A 8 8.391 -1.819 -1.481 1.00 15.34 N ATOM 98 CA ARG A 8 8.139 -1.424 -0.101 1.00 63.30 C ATOM 99 C ARG A 8 6.844 -2.038 0.421 1.00 62.34 C ATOM 100 O ARG A 8 6.664 -2.193 1.626 1.00 14.45 O ATOM 101 CB ARG A 8 8.088 0.097 0.012 1.00 22.01 C ATOM 102 CG ARG A 8 9.441 0.755 -0.185 1.00 30.12 C ATOM 103 CD ARG A 8 9.330 2.268 -0.194 1.00 21.23 C ATOM 104 NE ARG A 8 8.685 2.765 -1.408 1.00 11.22 N ATOM 105 CZ ARG A 8 7.923 3.855 -1.453 1.00 11.02 C ATOM 106 NH1 ARG A 8 7.646 4.529 -0.345 1.00 24.40 N ATOM 107 NH2 ARG A 8 7.433 4.276 -2.612 1.00 42.32 N ATOM 0 H ARG A 8 8.032 -1.166 -2.177 1.00 15.34 H new ATOM 0 HA ARG A 8 8.959 -1.797 0.512 1.00 63.30 H new ATOM 0 HB2 ARG A 8 7.390 0.487 -0.729 1.00 22.01 H new ATOM 0 HB3 ARG A 8 7.698 0.369 0.993 1.00 22.01 H new ATOM 0 HG2 ARG A 8 10.117 0.444 0.611 1.00 30.12 H new ATOM 0 HG3 ARG A 8 9.878 0.416 -1.124 1.00 30.12 H new ATOM 0 HD2 ARG A 8 8.762 2.595 0.677 1.00 21.23 H new ATOM 0 HD3 ARG A 8 10.325 2.705 -0.108 1.00 21.23 H new ATOM 0 HE ARG A 8 8.828 2.244 -2.273 1.00 11.22 H new ATOM 0 HH11 ARG A 8 8.018 4.213 0.551 1.00 24.40 H new ATOM 0 HH12 ARG A 8 7.061 5.364 -0.388 1.00 24.40 H new ATOM 0 HH21 ARG A 8 7.640 3.764 -3.469 1.00 42.32 H new ATOM 0 HH22 ARG A 8 6.849 5.112 -2.645 1.00 42.32 H new ATOM 121 N LYS A 9 5.951 -2.398 -0.494 1.00 31.20 N ATOM 122 CA LYS A 9 4.690 -3.036 -0.129 1.00 3.05 C ATOM 123 C LYS A 9 4.969 -4.381 0.539 1.00 53.43 C ATOM 124 O LYS A 9 4.201 -4.848 1.378 1.00 33.00 O ATOM 125 CB LYS A 9 3.809 -3.247 -1.366 1.00 3.52 C ATOM 126 CG LYS A 9 2.414 -3.767 -1.034 1.00 24.04 C ATOM 127 CD LYS A 9 1.621 -4.131 -2.281 1.00 24.10 C ATOM 128 CE LYS A 9 2.246 -5.303 -3.018 1.00 20.50 C ATOM 129 NZ LYS A 9 1.355 -5.821 -4.087 1.00 53.50 N ATOM 0 H LYS A 9 6.077 -2.259 -1.497 1.00 31.20 H new ATOM 0 HA LYS A 9 4.161 -2.384 0.566 1.00 3.05 H new ATOM 0 HB2 LYS A 9 3.719 -2.303 -1.904 1.00 3.52 H new ATOM 0 HB3 LYS A 9 4.301 -3.951 -2.038 1.00 3.52 H new ATOM 0 HG2 LYS A 9 2.499 -4.643 -0.391 1.00 24.04 H new ATOM 0 HG3 LYS A 9 1.871 -3.009 -0.469 1.00 24.04 H new ATOM 0 HD2 LYS A 9 0.597 -4.380 -2.002 1.00 24.10 H new ATOM 0 HD3 LYS A 9 1.570 -3.268 -2.945 1.00 24.10 H new ATOM 0 HE2 LYS A 9 3.195 -4.993 -3.455 1.00 20.50 H new ATOM 0 HE3 LYS A 9 2.466 -6.102 -2.310 1.00 20.50 H new ATOM 0 HZ1 LYS A 9 1.817 -6.620 -4.567 1.00 53.50 H new ATOM 0 HZ2 LYS A 9 0.459 -6.140 -3.667 1.00 53.50 H new ATOM 0 HZ3 LYS A 9 1.165 -5.066 -4.777 1.00 53.50 H new ATOM 143 N ILE A 10 6.086 -4.986 0.155 1.00 0.30 N ATOM 144 CA ILE A 10 6.487 -6.286 0.676 1.00 42.04 C ATOM 145 C ILE A 10 7.002 -6.173 2.116 1.00 22.32 C ATOM 146 O ILE A 10 6.980 -7.141 2.874 1.00 13.14 O ATOM 147 CB ILE A 10 7.580 -6.928 -0.221 1.00 55.05 C ATOM 148 CG1 ILE A 10 7.077 -7.064 -1.664 1.00 4.22 C ATOM 149 CG2 ILE A 10 8.012 -8.288 0.317 1.00 74.33 C ATOM 150 CD1 ILE A 10 5.842 -7.933 -1.807 1.00 73.35 C ATOM 0 H ILE A 10 6.737 -4.591 -0.524 1.00 0.30 H new ATOM 0 HA ILE A 10 5.604 -6.925 0.672 1.00 42.04 H new ATOM 0 HB ILE A 10 8.449 -6.270 -0.209 1.00 55.05 H new ATOM 0 HG12 ILE A 10 6.858 -6.071 -2.057 1.00 4.22 H new ATOM 0 HG13 ILE A 10 7.875 -7.481 -2.278 1.00 4.22 H new ATOM 0 HG21 ILE A 10 8.778 -8.710 -0.334 1.00 74.33 H new ATOM 0 HG22 ILE A 10 8.415 -8.170 1.323 1.00 74.33 H new ATOM 0 HG23 ILE A 10 7.152 -8.957 0.347 1.00 74.33 H new ATOM 0 HD11 ILE A 10 5.549 -7.979 -2.856 1.00 73.35 H new ATOM 0 HD12 ILE A 10 6.061 -8.938 -1.447 1.00 73.35 H new ATOM 0 HD13 ILE A 10 5.027 -7.507 -1.221 1.00 73.35 H new ATOM 162 N LEU A 11 7.418 -4.973 2.498 1.00 63.40 N ATOM 163 CA LEU A 11 8.082 -4.756 3.782 1.00 61.13 C ATOM 164 C LEU A 11 7.133 -4.929 4.967 1.00 4.41 C ATOM 165 O LEU A 11 7.578 -5.118 6.100 1.00 41.24 O ATOM 166 CB LEU A 11 8.716 -3.364 3.821 1.00 25.44 C ATOM 167 CG LEU A 11 9.768 -3.095 2.739 1.00 25.32 C ATOM 168 CD1 LEU A 11 10.337 -1.691 2.886 1.00 25.54 C ATOM 169 CD2 LEU A 11 10.879 -4.133 2.796 1.00 40.10 C ATOM 0 H LEU A 11 7.308 -4.129 1.936 1.00 63.40 H new ATOM 0 HA LEU A 11 8.858 -5.516 3.873 1.00 61.13 H new ATOM 0 HB2 LEU A 11 7.925 -2.619 3.729 1.00 25.44 H new ATOM 0 HB3 LEU A 11 9.178 -3.220 4.798 1.00 25.44 H new ATOM 0 HG LEU A 11 9.284 -3.170 1.765 1.00 25.32 H new ATOM 0 HD11 LEU A 11 11.082 -1.517 2.110 1.00 25.54 H new ATOM 0 HD12 LEU A 11 9.534 -0.961 2.788 1.00 25.54 H new ATOM 0 HD13 LEU A 11 10.803 -1.588 3.866 1.00 25.54 H new ATOM 0 HD21 LEU A 11 11.614 -3.922 2.019 1.00 40.10 H new ATOM 0 HD22 LEU A 11 11.362 -4.096 3.772 1.00 40.10 H new ATOM 0 HD23 LEU A 11 10.458 -5.126 2.637 1.00 40.10 H new ATOM 181 N ARG A 12 5.832 -4.853 4.717 1.00 75.11 N ATOM 182 CA ARG A 12 4.860 -4.973 5.796 1.00 5.22 C ATOM 183 C ARG A 12 4.502 -6.436 6.075 1.00 44.50 C ATOM 184 O ARG A 12 4.391 -6.829 7.237 1.00 13.41 O ATOM 185 CB ARG A 12 3.601 -4.153 5.498 1.00 45.42 C ATOM 186 CG ARG A 12 2.929 -4.490 4.178 1.00 24.42 C ATOM 187 CD ARG A 12 1.674 -3.663 3.965 1.00 50.12 C ATOM 188 NE ARG A 12 0.632 -3.972 4.947 1.00 74.25 N ATOM 189 CZ ARG A 12 -0.503 -3.281 5.069 1.00 32.30 C ATOM 190 NH1 ARG A 12 -0.686 -2.165 4.372 1.00 3.32 N ATOM 191 NH2 ARG A 12 -1.437 -3.683 5.921 1.00 44.22 N ATOM 0 H ARG A 12 5.430 -4.711 3.791 1.00 75.11 H new ATOM 0 HA ARG A 12 5.324 -4.570 6.696 1.00 5.22 H new ATOM 0 HB2 ARG A 12 2.884 -4.304 6.305 1.00 45.42 H new ATOM 0 HB3 ARG A 12 3.863 -3.095 5.498 1.00 45.42 H new ATOM 0 HG2 ARG A 12 3.626 -4.313 3.358 1.00 24.42 H new ATOM 0 HG3 ARG A 12 2.675 -5.550 4.158 1.00 24.42 H new ATOM 0 HD2 ARG A 12 1.925 -2.604 4.025 1.00 50.12 H new ATOM 0 HD3 ARG A 12 1.289 -3.843 2.961 1.00 50.12 H new ATOM 0 HE ARG A 12 0.783 -4.762 5.574 1.00 74.25 H new ATOM 0 HH11 ARG A 12 0.043 -1.833 3.740 1.00 3.32 H new ATOM 0 HH12 ARG A 12 -1.555 -1.640 4.469 1.00 3.32 H new ATOM 0 HH21 ARG A 12 -1.288 -4.521 6.483 1.00 44.22 H new ATOM 0 HH22 ARG A 12 -2.304 -3.154 6.014 1.00 44.22 H new ATOM 205 N ALA A 13 4.327 -7.224 5.005 1.00 72.44 N ATOM 206 CA ALA A 13 4.025 -8.660 5.106 1.00 31.13 C ATOM 207 C ALA A 13 2.943 -8.966 6.142 1.00 2.24 C ATOM 208 O ALA A 13 3.233 -9.375 7.267 1.00 21.11 O ATOM 209 CB ALA A 13 5.293 -9.445 5.411 1.00 20.51 C ATOM 0 H ALA A 13 4.391 -6.885 4.045 1.00 72.44 H new ATOM 0 HA ALA A 13 3.630 -8.971 4.139 1.00 31.13 H new ATOM 0 HB1 ALA A 13 5.055 -10.506 5.483 1.00 20.51 H new ATOM 0 HB2 ALA A 13 6.018 -9.289 4.613 1.00 20.51 H new ATOM 0 HB3 ALA A 13 5.714 -9.103 6.356 1.00 20.51 H new ATOM 215 N TRP A 14 1.697 -8.755 5.746 1.00 40.11 N ATOM 216 CA TRP A 14 0.543 -9.015 6.607 1.00 60.22 C ATOM 217 C TRP A 14 0.474 -10.486 7.013 1.00 63.11 C ATOM 218 O TRP A 14 0.658 -10.833 8.181 1.00 73.43 O ATOM 219 CB TRP A 14 -0.747 -8.600 5.883 1.00 41.02 C ATOM 220 CG TRP A 14 -0.528 -8.254 4.438 1.00 14.44 C ATOM 221 CD1 TRP A 14 -0.322 -7.008 3.924 1.00 51.52 C ATOM 222 CD2 TRP A 14 -0.472 -9.158 3.324 1.00 33.30 C ATOM 223 NE1 TRP A 14 -0.143 -7.078 2.566 1.00 71.13 N ATOM 224 CE2 TRP A 14 -0.227 -8.387 2.174 1.00 75.11 C ATOM 225 CE3 TRP A 14 -0.599 -10.540 3.188 1.00 43.21 C ATOM 226 CZ2 TRP A 14 -0.110 -8.953 0.910 1.00 11.12 C ATOM 227 CZ3 TRP A 14 -0.484 -11.101 1.931 1.00 54.35 C ATOM 228 CH2 TRP A 14 -0.236 -10.308 0.808 1.00 33.33 C ATOM 0 H TRP A 14 1.453 -8.400 4.822 1.00 40.11 H new ATOM 0 HA TRP A 14 0.653 -8.425 7.517 1.00 60.22 H new ATOM 0 HB2 TRP A 14 -1.471 -9.412 5.950 1.00 41.02 H new ATOM 0 HB3 TRP A 14 -1.183 -7.741 6.394 1.00 41.02 H new ATOM 0 HD1 TRP A 14 -0.303 -6.097 4.503 1.00 51.52 H new ATOM 0 HE1 TRP A 14 0.025 -6.284 1.948 1.00 71.13 H new ATOM 0 HE3 TRP A 14 -0.784 -11.162 4.051 1.00 43.21 H new ATOM 0 HZ2 TRP A 14 0.074 -8.342 0.039 1.00 11.12 H new ATOM 0 HZ3 TRP A 14 -0.587 -12.170 1.815 1.00 54.35 H new ATOM 0 HH2 TRP A 14 -0.142 -10.777 -0.160 1.00 33.33 H new ATOM 239 N LYS A 15 0.211 -11.345 6.040 1.00 60.42 N ATOM 240 CA LYS A 15 0.145 -12.785 6.265 1.00 72.51 C ATOM 241 C LYS A 15 1.511 -13.412 6.064 1.00 63.43 C ATOM 242 O LYS A 15 1.710 -14.590 6.356 1.00 55.53 O ATOM 243 CB LYS A 15 -0.817 -13.432 5.277 1.00 42.32 C ATOM 244 CG LYS A 15 -2.235 -12.904 5.340 1.00 43.43 C ATOM 245 CD LYS A 15 -2.907 -13.025 3.985 1.00 34.02 C ATOM 246 CE LYS A 15 -2.916 -14.464 3.480 1.00 45.14 C ATOM 247 NZ LYS A 15 -3.571 -15.394 4.439 1.00 13.15 N ATOM 0 H LYS A 15 0.037 -11.067 5.074 1.00 60.42 H new ATOM 0 HA LYS A 15 -0.198 -12.947 7.287 1.00 72.51 H new ATOM 0 HB2 LYS A 15 -0.433 -13.285 4.267 1.00 42.32 H new ATOM 0 HB3 LYS A 15 -0.835 -14.507 5.458 1.00 42.32 H new ATOM 0 HG2 LYS A 15 -2.804 -13.460 6.086 1.00 43.43 H new ATOM 0 HG3 LYS A 15 -2.227 -11.861 5.657 1.00 43.43 H new ATOM 0 HD2 LYS A 15 -3.931 -12.658 4.054 1.00 34.02 H new ATOM 0 HD3 LYS A 15 -2.389 -12.391 3.265 1.00 34.02 H new ATOM 0 HE2 LYS A 15 -3.435 -14.508 2.523 1.00 45.14 H new ATOM 0 HE3 LYS A 15 -1.891 -14.791 3.302 1.00 45.14 H new ATOM 0 HZ1 LYS A 15 -3.660 -16.335 4.005 1.00 13.15 H new ATOM 0 HZ2 LYS A 15 -2.996 -15.464 5.302 1.00 13.15 H new ATOM 0 HZ3 LYS A 15 -4.516 -15.034 4.681 1.00 13.15 H new ATOM 261 N LYS A 16 2.432 -12.612 5.528 1.00 74.01 N ATOM 262 CA LYS A 16 3.760 -13.084 5.142 1.00 64.54 C ATOM 263 C LYS A 16 3.647 -13.953 3.886 1.00 34.20 C ATOM 264 O LYS A 16 4.505 -14.785 3.593 1.00 2.11 O ATOM 265 CB LYS A 16 4.447 -13.832 6.297 1.00 61.22 C ATOM 266 CG LYS A 16 5.919 -14.142 6.054 1.00 1.45 C ATOM 267 CD LYS A 16 6.741 -12.878 5.840 1.00 62.14 C ATOM 268 CE LYS A 16 8.190 -13.207 5.516 1.00 1.35 C ATOM 269 NZ LYS A 16 8.821 -14.030 6.581 1.00 32.14 N ATOM 0 H LYS A 16 2.278 -11.620 5.350 1.00 74.01 H new ATOM 0 HA LYS A 16 4.390 -12.225 4.913 1.00 64.54 H new ATOM 0 HB2 LYS A 16 4.358 -13.235 7.205 1.00 61.22 H new ATOM 0 HB3 LYS A 16 3.916 -14.767 6.477 1.00 61.22 H new ATOM 0 HG2 LYS A 16 6.318 -14.694 6.905 1.00 1.45 H new ATOM 0 HG3 LYS A 16 6.014 -14.788 5.181 1.00 1.45 H new ATOM 0 HD2 LYS A 16 6.308 -12.294 5.028 1.00 62.14 H new ATOM 0 HD3 LYS A 16 6.698 -12.258 6.736 1.00 62.14 H new ATOM 0 HE2 LYS A 16 8.238 -13.742 4.567 1.00 1.35 H new ATOM 0 HE3 LYS A 16 8.753 -12.282 5.390 1.00 1.35 H new ATOM 0 HZ1 LYS A 16 9.847 -14.077 6.421 1.00 32.14 H new ATOM 0 HZ2 LYS A 16 8.635 -13.599 7.509 1.00 32.14 H new ATOM 0 HZ3 LYS A 16 8.423 -14.990 6.559 1.00 32.14 H new ATOM 283 N TYR A 17 2.564 -13.716 3.141 1.00 5.12 N ATOM 284 CA TYR A 17 2.376 -14.279 1.802 1.00 3.20 C ATOM 285 C TYR A 17 2.141 -15.783 1.853 1.00 54.33 C ATOM 286 O TYR A 17 2.372 -16.502 0.879 1.00 4.32 O ATOM 287 CB TYR A 17 3.570 -13.911 0.915 1.00 65.13 C ATOM 288 CG TYR A 17 3.888 -12.435 1.004 1.00 71.33 C ATOM 289 CD1 TYR A 17 3.053 -11.496 0.419 1.00 20.23 C ATOM 290 CD2 TYR A 17 4.988 -11.982 1.722 1.00 12.53 C ATOM 291 CE1 TYR A 17 3.303 -10.146 0.547 1.00 24.54 C ATOM 292 CE2 TYR A 17 5.249 -10.635 1.845 1.00 62.02 C ATOM 293 CZ TYR A 17 4.401 -9.722 1.260 1.00 64.13 C ATOM 294 OH TYR A 17 4.637 -8.380 1.409 1.00 51.34 O ATOM 0 H TYR A 17 1.791 -13.127 3.451 1.00 5.12 H new ATOM 0 HA TYR A 17 1.478 -13.846 1.362 1.00 3.20 H new ATOM 0 HB2 TYR A 17 4.442 -14.492 1.216 1.00 65.13 H new ATOM 0 HB3 TYR A 17 3.352 -14.176 -0.120 1.00 65.13 H new ATOM 0 HD1 TYR A 17 2.194 -11.827 -0.146 1.00 20.23 H new ATOM 0 HD2 TYR A 17 5.648 -12.697 2.191 1.00 12.53 H new ATOM 0 HE1 TYR A 17 2.641 -9.425 0.090 1.00 24.54 H new ATOM 0 HE2 TYR A 17 6.114 -10.297 2.397 1.00 62.02 H new ATOM 0 HH TYR A 17 5.340 -8.244 2.078 1.00 51.34 H new ATOM 304 N GLY A 18 1.647 -16.239 2.991 1.00 33.41 N ATOM 305 CA GLY A 18 1.212 -17.606 3.125 1.00 35.55 C ATOM 306 C GLY A 18 -0.229 -17.663 3.580 1.00 44.51 C ATOM 307 O GLY A 18 -0.646 -16.759 4.334 1.00 64.21 O ATOM 308 OXT GLY A 18 -0.960 -18.585 3.166 1.00 0.00 O ATOM 0 H GLY A 18 1.540 -15.675 3.834 1.00 33.41 H new ATOM 0 HA2 GLY A 18 1.319 -18.123 2.171 1.00 35.55 H new ATOM 0 HA3 GLY A 18 1.846 -18.127 3.842 1.00 35.55 H new TER 312 GLY A 18