USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 172 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+ -169:sc= 0 (180deg=-0.19) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.218 X(o=-0.22,f=-0.041) 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=-0.0446) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.235 -0.367 0.095 1.00 14.42 N ATOM 2 CA ARG A 1 1.077 0.226 -0.937 1.00 14.42 C ATOM 3 C ARG A 1 0.228 0.908 -2.006 1.00 15.33 C ATOM 4 O ARG A 1 -0.011 0.347 -3.074 1.00 74.33 O ATOM 5 CB ARG A 1 1.962 -0.843 -1.579 1.00 42.22 C ATOM 6 CG ARG A 1 2.769 -1.650 -0.575 1.00 13.43 C ATOM 7 CD ARG A 1 4.054 -2.180 -1.190 1.00 4.21 C ATOM 8 NE ARG A 1 4.091 -3.640 -1.208 1.00 41.41 N ATOM 9 CZ ARG A 1 3.453 -4.380 -2.108 1.00 42.41 C ATOM 10 NH1 ARG A 1 2.734 -3.799 -3.059 1.00 34.35 N ATOM 11 NH2 ARG A 1 3.535 -5.703 -2.059 1.00 20.11 N ATOM 0 H1 ARG A 1 0.826 -0.659 0.899 1.00 14.42 H new ATOM 0 H2 ARG A 1 -0.465 0.332 0.416 1.00 14.42 H new ATOM 0 H3 ARG A 1 -0.257 -1.197 -0.293 1.00 14.42 H new ATOM 0 HA ARG A 1 1.710 0.978 -0.466 1.00 14.42 H new ATOM 0 HB2 ARG A 1 1.335 -1.522 -2.158 1.00 42.22 H new ATOM 0 HB3 ARG A 1 2.645 -0.364 -2.280 1.00 42.22 H new ATOM 0 HG2 ARG A 1 3.007 -1.027 0.287 1.00 13.43 H new ATOM 0 HG3 ARG A 1 2.169 -2.483 -0.210 1.00 13.43 H new ATOM 0 HD2 ARG A 1 4.151 -1.802 -2.208 1.00 4.21 H new ATOM 0 HD3 ARG A 1 4.908 -1.803 -0.627 1.00 4.21 H new ATOM 0 HE ARG A 1 4.636 -4.117 -0.490 1.00 41.41 H new ATOM 0 HH11 ARG A 1 2.670 -2.782 -3.100 1.00 34.35 H new ATOM 0 HH12 ARG A 1 2.245 -4.369 -3.749 1.00 34.35 H new ATOM 0 HH21 ARG A 1 4.088 -6.153 -1.330 1.00 20.11 H new ATOM 0 HH22 ARG A 1 3.045 -6.270 -2.751 1.00 20.11 H new ATOM 25 N ALA A 2 -0.226 2.122 -1.709 1.00 24.11 N ATOM 26 CA ALA A 2 -1.046 2.881 -2.644 1.00 75.34 C ATOM 27 C ALA A 2 -0.233 3.976 -3.325 1.00 42.21 C ATOM 28 O ALA A 2 -0.103 5.084 -2.802 1.00 31.43 O ATOM 29 CB ALA A 2 -2.247 3.481 -1.927 1.00 63.50 C ATOM 0 H ALA A 2 -0.039 2.600 -0.828 1.00 24.11 H new ATOM 0 HA ALA A 2 -1.401 2.197 -3.415 1.00 75.34 H new ATOM 0 HB1 ALA A 2 -2.851 4.045 -2.638 1.00 63.50 H new ATOM 0 HB2 ALA A 2 -2.849 2.682 -1.494 1.00 63.50 H new ATOM 0 HB3 ALA A 2 -1.903 4.146 -1.135 1.00 63.50 H new ATOM 35 N LEU A 3 0.314 3.661 -4.494 1.00 21.42 N ATOM 36 CA LEU A 3 1.117 4.619 -5.247 1.00 34.54 C ATOM 37 C LEU A 3 0.660 4.688 -6.700 1.00 55.41 C ATOM 38 O LEU A 3 1.438 5.030 -7.590 1.00 64.23 O ATOM 39 CB LEU A 3 2.596 4.236 -5.183 1.00 62.41 C ATOM 40 CG LEU A 3 2.979 2.921 -5.863 1.00 71.24 C ATOM 41 CD1 LEU A 3 4.409 2.982 -6.378 1.00 53.50 C ATOM 42 CD2 LEU A 3 2.806 1.753 -4.903 1.00 12.20 C ATOM 0 H LEU A 3 0.216 2.750 -4.941 1.00 21.42 H new ATOM 0 HA LEU A 3 0.983 5.602 -4.796 1.00 34.54 H new ATOM 0 HB2 LEU A 3 3.178 5.039 -5.635 1.00 62.41 H new ATOM 0 HB3 LEU A 3 2.891 4.179 -4.135 1.00 62.41 H new ATOM 0 HG LEU A 3 2.314 2.768 -6.713 1.00 71.24 H new ATOM 0 HD11 LEU A 3 4.663 2.037 -6.859 1.00 53.50 H new ATOM 0 HD12 LEU A 3 4.501 3.793 -7.100 1.00 53.50 H new ATOM 0 HD13 LEU A 3 5.089 3.159 -5.545 1.00 53.50 H new ATOM 0 HD21 LEU A 3 3.083 0.826 -5.404 1.00 12.20 H new ATOM 0 HD22 LEU A 3 3.445 1.900 -4.032 1.00 12.20 H new ATOM 0 HD23 LEU A 3 1.765 1.696 -4.584 1.00 12.20 H new ATOM 54 N ARG A 4 -0.608 4.365 -6.933 1.00 33.24 N ATOM 55 CA ARG A 4 -1.169 4.392 -8.278 1.00 34.11 C ATOM 56 C ARG A 4 -1.440 5.825 -8.725 1.00 41.44 C ATOM 57 O ARG A 4 -1.057 6.226 -9.825 1.00 21.32 O ATOM 58 CB ARG A 4 -2.463 3.577 -8.330 1.00 52.24 C ATOM 59 CG ARG A 4 -2.249 2.116 -8.691 1.00 42.45 C ATOM 60 CD ARG A 4 -1.415 1.400 -7.641 1.00 60.51 C ATOM 61 NE ARG A 4 -1.405 -0.047 -7.844 1.00 45.30 N ATOM 62 CZ ARG A 4 -0.802 -0.900 -7.023 1.00 13.31 C ATOM 63 NH1 ARG A 4 -0.165 -0.454 -5.949 1.00 14.20 N ATOM 64 NH2 ARG A 4 -0.837 -2.202 -7.275 1.00 40.01 N ATOM 0 H ARG A 4 -1.266 4.081 -6.207 1.00 33.24 H new ATOM 0 HA ARG A 4 -0.441 3.949 -8.957 1.00 34.11 H new ATOM 0 HB2 ARG A 4 -2.958 3.634 -7.360 1.00 52.24 H new ATOM 0 HB3 ARG A 4 -3.137 4.027 -9.059 1.00 52.24 H new ATOM 0 HG2 ARG A 4 -3.214 1.620 -8.791 1.00 42.45 H new ATOM 0 HG3 ARG A 4 -1.753 2.048 -9.659 1.00 42.45 H new ATOM 0 HD2 ARG A 4 -0.393 1.777 -7.671 1.00 60.51 H new ATOM 0 HD3 ARG A 4 -1.809 1.624 -6.650 1.00 60.51 H new ATOM 0 HE ARG A 4 -1.887 -0.423 -8.661 1.00 45.30 H new ATOM 0 HH11 ARG A 4 -0.137 0.546 -5.751 1.00 14.20 H new ATOM 0 HH12 ARG A 4 0.297 -1.111 -5.320 1.00 14.20 H new ATOM 0 HH21 ARG A 4 -1.327 -2.549 -8.100 1.00 40.01 H new ATOM 0 HH22 ARG A 4 -0.374 -2.856 -6.644 1.00 40.01 H new ATOM 78 N ARG A 5 -2.103 6.593 -7.866 1.00 64.13 N ATOM 79 CA ARG A 5 -2.426 7.981 -8.174 1.00 21.12 C ATOM 80 C ARG A 5 -1.220 8.885 -7.937 1.00 41.31 C ATOM 81 O ARG A 5 -1.062 9.914 -8.597 1.00 34.42 O ATOM 82 CB ARG A 5 -3.606 8.453 -7.322 1.00 23.20 C ATOM 83 CG ARG A 5 -3.404 8.239 -5.831 1.00 32.13 C ATOM 84 CD ARG A 5 -4.424 9.017 -5.014 1.00 20.44 C ATOM 85 NE ARG A 5 -5.766 8.453 -5.133 1.00 21.31 N ATOM 86 CZ ARG A 5 -6.849 9.017 -4.611 1.00 52.11 C ATOM 87 NH1 ARG A 5 -6.749 10.155 -3.938 1.00 52.23 N ATOM 88 NH2 ARG A 5 -8.036 8.443 -4.762 1.00 50.23 N ATOM 0 H ARG A 5 -2.427 6.277 -6.952 1.00 64.13 H new ATOM 0 HA ARG A 5 -2.701 8.039 -9.227 1.00 21.12 H new ATOM 0 HB2 ARG A 5 -3.777 9.513 -7.509 1.00 23.20 H new ATOM 0 HB3 ARG A 5 -4.506 7.925 -7.638 1.00 23.20 H new ATOM 0 HG2 ARG A 5 -3.485 7.177 -5.600 1.00 32.13 H new ATOM 0 HG3 ARG A 5 -2.398 8.550 -5.551 1.00 32.13 H new ATOM 0 HD2 ARG A 5 -4.123 9.019 -3.966 1.00 20.44 H new ATOM 0 HD3 ARG A 5 -4.437 10.056 -5.344 1.00 20.44 H new ATOM 0 HE ARG A 5 -5.877 7.578 -5.645 1.00 21.31 H new ATOM 0 HH11 ARG A 5 -5.839 10.599 -3.820 1.00 52.23 H new ATOM 0 HH12 ARG A 5 -7.583 10.586 -3.538 1.00 52.23 H new ATOM 0 HH21 ARG A 5 -8.117 7.568 -5.279 1.00 50.23 H new ATOM 0 HH22 ARG A 5 -8.867 8.877 -4.361 1.00 50.23 H new ATOM 102 N LEU A 6 -0.372 8.496 -6.992 1.00 4.02 N ATOM 103 CA LEU A 6 0.821 9.272 -6.667 1.00 74.51 C ATOM 104 C LEU A 6 1.863 9.158 -7.775 1.00 55.03 C ATOM 105 O LEU A 6 2.207 10.148 -8.421 1.00 33.41 O ATOM 106 CB LEU A 6 1.416 8.797 -5.341 1.00 24.53 C ATOM 107 CG LEU A 6 2.657 9.547 -4.855 1.00 51.10 C ATOM 108 CD1 LEU A 6 2.402 11.046 -4.840 1.00 51.34 C ATOM 109 CD2 LEU A 6 3.068 9.061 -3.473 1.00 35.41 C ATOM 0 H LEU A 6 -0.488 7.648 -6.437 1.00 4.02 H new ATOM 0 HA LEU A 6 0.530 10.318 -6.574 1.00 74.51 H new ATOM 0 HB2 LEU A 6 0.646 8.872 -4.573 1.00 24.53 H new ATOM 0 HB3 LEU A 6 1.669 7.741 -5.437 1.00 24.53 H new ATOM 0 HG LEU A 6 3.474 9.344 -5.547 1.00 51.10 H new ATOM 0 HD11 LEU A 6 3.296 11.564 -4.492 1.00 51.34 H new ATOM 0 HD12 LEU A 6 2.157 11.383 -5.847 1.00 51.34 H new ATOM 0 HD13 LEU A 6 1.571 11.267 -4.171 1.00 51.34 H new ATOM 0 HD21 LEU A 6 3.953 9.606 -3.144 1.00 35.41 H new ATOM 0 HD22 LEU A 6 2.253 9.233 -2.770 1.00 35.41 H new ATOM 0 HD23 LEU A 6 3.293 7.995 -3.514 1.00 35.41 H new ATOM 121 N ALA A 7 2.359 7.944 -7.991 1.00 43.54 N ATOM 122 CA ALA A 7 3.358 7.701 -9.024 1.00 65.23 C ATOM 123 C ALA A 7 2.870 8.184 -10.386 1.00 31.04 C ATOM 124 O ALA A 7 3.670 8.514 -11.261 1.00 53.32 O ATOM 125 CB ALA A 7 3.708 6.221 -9.082 1.00 2.13 C ATOM 0 H ALA A 7 2.085 7.114 -7.465 1.00 43.54 H new ATOM 0 HA ALA A 7 4.254 8.266 -8.767 1.00 65.23 H new ATOM 0 HB1 ALA A 7 4.455 6.054 -9.858 1.00 2.13 H new ATOM 0 HB2 ALA A 7 4.108 5.904 -8.119 1.00 2.13 H new ATOM 0 HB3 ALA A 7 2.812 5.644 -9.311 1.00 2.13 H new ATOM 131 N ARG A 8 1.553 8.222 -10.557 1.00 15.11 N ATOM 132 CA ARG A 8 0.958 8.663 -11.813 1.00 11.22 C ATOM 133 C ARG A 8 1.301 10.123 -12.094 1.00 3.22 C ATOM 134 O ARG A 8 1.977 10.436 -13.074 1.00 70.03 O ATOM 135 CB ARG A 8 -0.561 8.484 -11.773 1.00 61.14 C ATOM 136 CG ARG A 8 -1.280 9.117 -12.954 1.00 22.15 C ATOM 137 CD ARG A 8 -0.853 8.486 -14.270 1.00 31.55 C ATOM 138 NE ARG A 8 -1.068 7.041 -14.279 1.00 21.05 N ATOM 139 CZ ARG A 8 -2.269 6.477 -14.335 1.00 72.13 C ATOM 140 NH1 ARG A 8 -3.358 7.232 -14.388 1.00 62.22 N ATOM 141 NH2 ARG A 8 -2.383 5.155 -14.340 1.00 32.13 N ATOM 0 H ARG A 8 0.877 7.953 -9.842 1.00 15.11 H new ATOM 0 HA ARG A 8 1.369 8.050 -12.615 1.00 11.22 H new ATOM 0 HB2 ARG A 8 -0.792 7.419 -11.746 1.00 61.14 H new ATOM 0 HB3 ARG A 8 -0.945 8.917 -10.850 1.00 61.14 H new ATOM 0 HG2 ARG A 8 -2.357 9.005 -12.828 1.00 22.15 H new ATOM 0 HG3 ARG A 8 -1.071 10.187 -12.978 1.00 22.15 H new ATOM 0 HD2 ARG A 8 -1.411 8.941 -15.088 1.00 31.55 H new ATOM 0 HD3 ARG A 8 0.202 8.697 -14.448 1.00 31.55 H new ATOM 0 HE ARG A 8 -0.251 6.432 -14.240 1.00 21.05 H new ATOM 0 HH11 ARG A 8 -3.274 8.249 -14.386 1.00 62.22 H new ATOM 0 HH12 ARG A 8 -4.279 6.796 -14.431 1.00 62.22 H new ATOM 0 HH21 ARG A 8 -1.548 4.571 -14.301 1.00 32.13 H new ATOM 0 HH22 ARG A 8 -3.306 4.723 -14.383 1.00 32.13 H new ATOM 155 N LYS A 9 0.831 11.014 -11.227 1.00 32.40 N ATOM 156 CA LYS A 9 1.088 12.441 -11.380 1.00 33.31 C ATOM 157 C LYS A 9 2.585 12.718 -11.459 1.00 44.52 C ATOM 158 O LYS A 9 3.026 13.582 -12.218 1.00 44.20 O ATOM 159 CB LYS A 9 0.475 13.218 -10.213 1.00 1.03 C ATOM 160 CG LYS A 9 0.893 12.697 -8.849 1.00 24.13 C ATOM 161 CD LYS A 9 0.334 13.557 -7.728 1.00 31.43 C ATOM 162 CE LYS A 9 1.098 14.865 -7.594 1.00 25.42 C ATOM 163 NZ LYS A 9 0.983 15.437 -6.224 1.00 24.44 N ATOM 0 H LYS A 9 0.270 10.772 -10.410 1.00 32.40 H new ATOM 0 HA LYS A 9 0.626 12.771 -12.310 1.00 33.31 H new ATOM 0 HB2 LYS A 9 0.761 14.267 -10.295 1.00 1.03 H new ATOM 0 HB3 LYS A 9 -0.611 13.177 -10.291 1.00 1.03 H new ATOM 0 HG2 LYS A 9 0.546 11.671 -8.729 1.00 24.13 H new ATOM 0 HG3 LYS A 9 1.981 12.676 -8.784 1.00 24.13 H new ATOM 0 HD2 LYS A 9 -0.718 13.767 -7.920 1.00 31.43 H new ATOM 0 HD3 LYS A 9 0.383 13.008 -6.788 1.00 31.43 H new ATOM 0 HE2 LYS A 9 2.149 14.698 -7.831 1.00 25.42 H new ATOM 0 HE3 LYS A 9 0.718 15.583 -8.320 1.00 25.42 H new ATOM 0 HZ1 LYS A 9 1.517 16.328 -6.174 1.00 24.44 H new ATOM 0 HZ2 LYS A 9 -0.017 15.621 -6.007 1.00 24.44 H new ATOM 0 HZ3 LYS A 9 1.369 14.763 -5.533 1.00 24.44 H new ATOM 177 N ILE A 10 3.362 11.981 -10.673 1.00 32.41 N ATOM 178 CA ILE A 10 4.810 12.147 -10.657 1.00 31.40 C ATOM 179 C ILE A 10 5.416 11.818 -12.017 1.00 71.50 C ATOM 180 O ILE A 10 6.036 12.669 -12.654 1.00 31.51 O ATOM 181 CB ILE A 10 5.467 11.256 -9.586 1.00 12.23 C ATOM 182 CG1 ILE A 10 4.908 11.590 -8.201 1.00 42.20 C ATOM 183 CG2 ILE A 10 6.978 11.428 -9.609 1.00 23.34 C ATOM 184 CD1 ILE A 10 5.133 10.498 -7.179 1.00 70.21 C ATOM 0 H ILE A 10 3.013 11.263 -10.039 1.00 32.41 H new ATOM 0 HA ILE A 10 5.005 13.192 -10.418 1.00 31.40 H new ATOM 0 HB ILE A 10 5.236 10.214 -9.809 1.00 12.23 H new ATOM 0 HG12 ILE A 10 5.369 12.511 -7.844 1.00 42.20 H new ATOM 0 HG13 ILE A 10 3.838 11.782 -8.286 1.00 42.20 H new ATOM 0 HG21 ILE A 10 7.428 10.792 -8.847 1.00 23.34 H new ATOM 0 HG22 ILE A 10 7.361 11.146 -10.590 1.00 23.34 H new ATOM 0 HG23 ILE A 10 7.229 12.469 -9.407 1.00 23.34 H new ATOM 0 HD11 ILE A 10 4.711 10.803 -6.221 1.00 70.21 H new ATOM 0 HD12 ILE A 10 4.648 9.581 -7.513 1.00 70.21 H new ATOM 0 HD13 ILE A 10 6.203 10.322 -7.065 1.00 70.21 H new ATOM 196 N ALA A 11 5.231 10.577 -12.457 1.00 15.22 N ATOM 197 CA ALA A 11 5.755 10.136 -13.743 1.00 44.31 C ATOM 198 C ALA A 11 5.280 11.046 -14.871 1.00 74.40 C ATOM 199 O ALA A 11 6.078 11.516 -15.682 1.00 24.21 O ATOM 200 CB ALA A 11 5.346 8.696 -14.015 1.00 14.41 C ATOM 0 H ALA A 11 4.722 9.860 -11.941 1.00 15.22 H new ATOM 0 HA ALA A 11 6.843 10.191 -13.702 1.00 44.31 H new ATOM 0 HB1 ALA A 11 5.745 8.380 -14.979 1.00 14.41 H new ATOM 0 HB2 ALA A 11 5.741 8.051 -13.230 1.00 14.41 H new ATOM 0 HB3 ALA A 11 4.259 8.623 -14.031 1.00 14.41 H new ATOM 206 N HIS A 12 3.974 11.289 -14.918 1.00 13.34 N ATOM 207 CA HIS A 12 3.392 12.143 -15.947 1.00 75.11 C ATOM 208 C HIS A 12 4.056 13.517 -15.953 1.00 75.44 C ATOM 209 O HIS A 12 4.584 13.956 -16.974 1.00 3.31 O ATOM 210 CB HIS A 12 1.886 12.292 -15.724 1.00 43.25 C ATOM 211 CG HIS A 12 1.083 12.206 -16.986 1.00 12.54 C ATOM 212 ND1 HIS A 12 -0.276 11.972 -16.998 1.00 21.32 N ATOM 213 CD2 HIS A 12 1.454 12.327 -18.282 1.00 11.34 C ATOM 214 CE1 HIS A 12 -0.706 11.950 -18.247 1.00 5.12 C ATOM 215 NE2 HIS A 12 0.325 12.164 -19.046 1.00 34.25 N ATOM 0 H HIS A 12 3.299 10.907 -14.256 1.00 13.34 H new ATOM 0 HA HIS A 12 3.564 11.672 -16.915 1.00 75.11 H new ATOM 0 HB2 HIS A 12 1.550 11.516 -15.036 1.00 43.25 H new ATOM 0 HB3 HIS A 12 1.691 13.251 -15.243 1.00 43.25 H new ATOM 0 HD2 HIS A 12 2.453 12.517 -18.647 1.00 11.34 H new ATOM 0 HE1 HIS A 12 -1.726 11.785 -18.562 1.00 5.12 H new ATOM 0 HE2 HIS A 12 0.288 12.202 -20.065 1.00 34.25 H new ATOM 223 N ALA A 13 4.023 14.189 -14.808 1.00 1.43 N ATOM 224 CA ALA A 13 4.623 15.512 -14.681 1.00 73.13 C ATOM 225 C ALA A 13 6.064 15.511 -15.178 1.00 43.05 C ATOM 226 O ALA A 13 6.502 16.448 -15.847 1.00 74.42 O ATOM 227 CB ALA A 13 4.561 15.983 -13.236 1.00 1.40 C ATOM 0 H ALA A 13 3.587 13.840 -13.954 1.00 1.43 H new ATOM 0 HA ALA A 13 4.053 16.204 -15.302 1.00 73.13 H new ATOM 0 HB1 ALA A 13 5.012 16.972 -13.156 1.00 1.40 H new ATOM 0 HB2 ALA A 13 3.521 16.032 -12.913 1.00 1.40 H new ATOM 0 HB3 ALA A 13 5.105 15.283 -12.602 1.00 1.40 H new ATOM 233 N VAL A 14 6.799 14.454 -14.847 1.00 1.00 N ATOM 234 CA VAL A 14 8.192 14.331 -15.260 1.00 51.23 C ATOM 235 C VAL A 14 8.299 14.061 -16.757 1.00 2.51 C ATOM 236 O VAL A 14 9.284 14.432 -17.397 1.00 33.40 O ATOM 237 CB VAL A 14 8.907 13.203 -14.494 1.00 24.02 C ATOM 238 CG1 VAL A 14 10.333 13.035 -14.998 1.00 12.43 C ATOM 239 CG2 VAL A 14 8.891 13.482 -12.998 1.00 61.24 C ATOM 0 H VAL A 14 6.453 13.670 -14.294 1.00 1.00 H new ATOM 0 HA VAL A 14 8.676 15.280 -15.029 1.00 51.23 H new ATOM 0 HB VAL A 14 8.372 12.270 -14.673 1.00 24.02 H new ATOM 0 HG11 VAL A 14 10.822 12.233 -14.445 1.00 12.43 H new ATOM 0 HG12 VAL A 14 10.317 12.786 -16.059 1.00 12.43 H new ATOM 0 HG13 VAL A 14 10.883 13.965 -14.852 1.00 12.43 H new ATOM 0 HG21 VAL A 14 9.401 12.675 -12.472 1.00 61.24 H new ATOM 0 HG22 VAL A 14 9.401 14.424 -12.798 1.00 61.24 H new ATOM 0 HG23 VAL A 14 7.860 13.547 -12.651 1.00 61.24 H new ATOM 249 N LYS A 15 7.279 13.414 -17.310 1.00 44.24 N ATOM 250 CA LYS A 15 7.256 13.095 -18.733 1.00 45.30 C ATOM 251 C LYS A 15 6.834 14.308 -19.556 1.00 4.42 C ATOM 252 O LYS A 15 7.043 14.352 -20.768 1.00 41.44 O ATOM 253 CB LYS A 15 6.303 11.928 -19.000 1.00 2.22 C ATOM 254 CG LYS A 15 6.775 10.611 -18.409 1.00 74.41 C ATOM 255 CD LYS A 15 5.608 9.685 -18.109 1.00 72.45 C ATOM 256 CE LYS A 15 5.097 9.006 -19.371 1.00 33.30 C ATOM 257 NZ LYS A 15 3.665 8.615 -19.250 1.00 12.34 N ATOM 0 H LYS A 15 6.457 13.100 -16.794 1.00 44.24 H new ATOM 0 HA LYS A 15 8.264 12.808 -19.032 1.00 45.30 H new ATOM 0 HB2 LYS A 15 5.322 12.170 -18.591 1.00 2.22 H new ATOM 0 HB3 LYS A 15 6.179 11.810 -20.076 1.00 2.22 H new ATOM 0 HG2 LYS A 15 7.458 10.123 -19.104 1.00 74.41 H new ATOM 0 HG3 LYS A 15 7.334 10.802 -17.493 1.00 74.41 H new ATOM 0 HD2 LYS A 15 5.918 8.929 -17.388 1.00 72.45 H new ATOM 0 HD3 LYS A 15 4.800 10.253 -17.648 1.00 72.45 H new ATOM 0 HE2 LYS A 15 5.219 9.679 -20.220 1.00 33.30 H new ATOM 0 HE3 LYS A 15 5.699 8.121 -19.576 1.00 33.30 H new ATOM 0 HZ1 LYS A 15 3.355 8.156 -20.130 1.00 12.34 H new ATOM 0 HZ2 LYS A 15 3.552 7.953 -18.456 1.00 12.34 H new ATOM 0 HZ3 LYS A 15 3.087 9.463 -19.080 1.00 12.34 H new ATOM 271 N LYS A 16 6.241 15.292 -18.889 1.00 11.52 N ATOM 272 CA LYS A 16 5.792 16.508 -19.557 1.00 12.11 C ATOM 273 C LYS A 16 6.792 17.642 -19.353 1.00 55.03 C ATOM 274 O LYS A 16 7.222 18.283 -20.312 1.00 55.15 O ATOM 275 CB LYS A 16 4.417 16.926 -19.031 1.00 32.34 C ATOM 276 CG LYS A 16 3.835 18.135 -19.741 1.00 40.35 C ATOM 277 CD LYS A 16 2.366 18.327 -19.404 1.00 50.30 C ATOM 278 CE LYS A 16 1.939 19.777 -19.577 1.00 61.23 C ATOM 279 NZ LYS A 16 2.141 20.251 -20.974 1.00 51.33 N ATOM 0 H LYS A 16 6.060 15.271 -17.885 1.00 11.52 H new ATOM 0 HA LYS A 16 5.718 16.300 -20.624 1.00 12.11 H new ATOM 0 HB2 LYS A 16 3.728 16.088 -19.135 1.00 32.34 H new ATOM 0 HB3 LYS A 16 4.496 17.144 -17.966 1.00 32.34 H new ATOM 0 HG2 LYS A 16 4.393 19.027 -19.459 1.00 40.35 H new ATOM 0 HG3 LYS A 16 3.949 18.015 -20.818 1.00 40.35 H new ATOM 0 HD2 LYS A 16 1.758 17.689 -20.045 1.00 50.30 H new ATOM 0 HD3 LYS A 16 2.183 18.013 -18.376 1.00 50.30 H new ATOM 0 HE2 LYS A 16 0.888 19.881 -19.306 1.00 61.23 H new ATOM 0 HE3 LYS A 16 2.508 20.407 -18.894 1.00 61.23 H new ATOM 0 HZ1 LYS A 16 1.701 21.186 -21.090 1.00 51.33 H new ATOM 0 HZ2 LYS A 16 3.159 20.320 -21.173 1.00 51.33 H new ATOM 0 HZ3 LYS A 16 1.704 19.578 -21.636 1.00 51.33 H new ATOM 293 N TYR A 17 7.158 17.883 -18.100 1.00 3.04 N ATOM 294 CA TYR A 17 8.107 18.940 -17.771 1.00 10.25 C ATOM 295 C TYR A 17 9.401 18.776 -18.561 1.00 43.34 C ATOM 296 O TYR A 17 9.815 19.677 -19.290 1.00 62.22 O ATOM 297 CB TYR A 17 8.408 18.935 -16.271 1.00 4.21 C ATOM 298 CG TYR A 17 7.551 19.895 -15.478 1.00 12.23 C ATOM 299 CD1 TYR A 17 6.247 19.566 -15.129 1.00 14.43 C ATOM 300 CD2 TYR A 17 8.044 21.131 -15.078 1.00 60.00 C ATOM 301 CE1 TYR A 17 5.459 20.440 -14.405 1.00 10.43 C ATOM 302 CE2 TYR A 17 7.264 22.011 -14.353 1.00 22.44 C ATOM 303 CZ TYR A 17 5.972 21.661 -14.019 1.00 24.05 C ATOM 304 OH TYR A 17 5.192 22.535 -13.297 1.00 51.12 O ATOM 0 H TYR A 17 6.812 17.361 -17.295 1.00 3.04 H new ATOM 0 HA TYR A 17 7.656 19.895 -18.042 1.00 10.25 H new ATOM 0 HB2 TYR A 17 8.263 17.927 -15.883 1.00 4.21 H new ATOM 0 HB3 TYR A 17 9.457 19.187 -16.119 1.00 4.21 H new ATOM 0 HD1 TYR A 17 5.842 18.611 -15.429 1.00 14.43 H new ATOM 0 HD2 TYR A 17 9.055 21.409 -15.338 1.00 60.00 H new ATOM 0 HE1 TYR A 17 4.447 20.169 -14.143 1.00 10.43 H new ATOM 0 HE2 TYR A 17 7.663 22.967 -14.049 1.00 22.44 H new ATOM 0 HH TYR A 17 5.704 23.348 -13.105 1.00 51.12 H new ATOM 314 N GLY A 18 10.036 17.618 -18.412 1.00 21.44 N ATOM 315 CA GLY A 18 11.277 17.355 -19.117 1.00 75.35 C ATOM 316 C GLY A 18 12.481 17.370 -18.198 1.00 23.52 C ATOM 317 O GLY A 18 13.542 17.879 -18.561 1.00 75.30 O ATOM 0 H GLY A 18 9.713 16.857 -17.815 1.00 21.44 H new ATOM 0 HA2 GLY A 18 11.212 16.385 -19.610 1.00 75.35 H new ATOM 0 HA3 GLY A 18 11.412 18.102 -19.899 1.00 75.35 H new TER 321 GLY A 18