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+ -166:sc= -0.023 (180deg=-0.175) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ -154:sc= -1.68! (180deg=-2.67!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.897 0.348 0.144 1.00 31.23 N ATOM 2 CA ARG A 1 1.670 -0.296 -1.144 1.00 21.32 C ATOM 3 C ARG A 1 0.635 0.471 -1.961 1.00 14.14 C ATOM 4 O ARG A 1 -0.368 -0.093 -2.398 1.00 22.21 O ATOM 5 CB ARG A 1 1.207 -1.740 -0.941 1.00 65.44 C ATOM 6 CG ARG A 1 2.124 -2.553 -0.041 1.00 14.10 C ATOM 7 CD ARG A 1 1.901 -4.046 -0.222 1.00 22.31 C ATOM 8 NE ARG A 1 1.373 -4.671 0.987 1.00 34.54 N ATOM 9 CZ ARG A 1 0.093 -4.624 1.340 1.00 72.31 C ATOM 10 NH1 ARG A 1 -0.785 -3.985 0.579 1.00 43.01 N ATOM 11 NH2 ARG A 1 -0.312 -5.218 2.455 1.00 23.15 N ATOM 0 H1 ARG A 1 2.758 -0.040 0.579 1.00 31.23 H new ATOM 0 H2 ARG A 1 2.011 1.372 0.005 1.00 31.23 H new ATOM 0 H3 ARG A 1 1.084 0.172 0.768 1.00 31.23 H new ATOM 0 HA ARG A 1 2.612 -0.297 -1.692 1.00 21.32 H new ATOM 0 HB2 ARG A 1 0.204 -1.734 -0.514 1.00 65.44 H new ATOM 0 HB3 ARG A 1 1.137 -2.230 -1.912 1.00 65.44 H new ATOM 0 HG2 ARG A 1 3.163 -2.310 -0.263 1.00 14.10 H new ATOM 0 HG3 ARG A 1 1.948 -2.281 1.000 1.00 14.10 H new ATOM 0 HD2 ARG A 1 1.209 -4.212 -1.048 1.00 22.31 H new ATOM 0 HD3 ARG A 1 2.842 -4.523 -0.495 1.00 22.31 H new ATOM 0 HE ARG A 1 2.022 -5.171 1.594 1.00 34.54 H new ATOM 0 HH11 ARG A 1 -0.478 -3.528 -0.280 1.00 43.01 H new ATOM 0 HH12 ARG A 1 -1.767 -3.951 0.852 1.00 43.01 H new ATOM 0 HH21 ARG A 1 0.360 -5.712 3.043 1.00 23.15 H new ATOM 0 HH22 ARG A 1 -1.295 -5.181 2.725 1.00 23.15 H new ATOM 25 N ALA A 2 0.885 1.761 -2.161 1.00 75.25 N ATOM 26 CA ALA A 2 -0.025 2.605 -2.926 1.00 43.04 C ATOM 27 C ALA A 2 0.727 3.738 -3.616 1.00 4.54 C ATOM 28 O ALA A 2 0.961 4.793 -3.023 1.00 73.03 O ATOM 29 CB ALA A 2 -1.113 3.164 -2.022 1.00 4.43 C ATOM 0 H ALA A 2 1.709 2.244 -1.804 1.00 75.25 H new ATOM 0 HA ALA A 2 -0.490 1.990 -3.697 1.00 43.04 H new ATOM 0 HB1 ALA A 2 -1.785 3.792 -2.607 1.00 4.43 H new ATOM 0 HB2 ALA A 2 -1.677 2.342 -1.580 1.00 4.43 H new ATOM 0 HB3 ALA A 2 -0.658 3.759 -1.230 1.00 4.43 H new ATOM 35 N LEU A 3 1.105 3.515 -4.869 1.00 63.24 N ATOM 36 CA LEU A 3 1.832 4.518 -5.640 1.00 24.22 C ATOM 37 C LEU A 3 1.303 4.596 -7.068 1.00 42.32 C ATOM 38 O LEU A 3 2.018 5.003 -7.984 1.00 42.40 O ATOM 39 CB LEU A 3 3.327 4.193 -5.655 1.00 2.24 C ATOM 40 CG LEU A 3 3.719 2.863 -6.299 1.00 33.21 C ATOM 41 CD1 LEU A 3 5.155 2.913 -6.796 1.00 60.30 C ATOM 42 CD2 LEU A 3 3.533 1.718 -5.314 1.00 12.03 C ATOM 0 H LEU A 3 0.920 2.648 -5.374 1.00 63.24 H new ATOM 0 HA LEU A 3 1.681 5.487 -5.163 1.00 24.22 H new ATOM 0 HB2 LEU A 3 3.847 4.995 -6.179 1.00 2.24 H new ATOM 0 HB3 LEU A 3 3.689 4.197 -4.627 1.00 2.24 H new ATOM 0 HG LEU A 3 3.066 2.689 -7.155 1.00 33.21 H new ATOM 0 HD11 LEU A 3 5.416 1.958 -7.251 1.00 60.30 H new ATOM 0 HD12 LEU A 3 5.257 3.707 -7.536 1.00 60.30 H new ATOM 0 HD13 LEU A 3 5.823 3.110 -5.958 1.00 60.30 H new ATOM 0 HD21 LEU A 3 3.817 0.779 -5.790 1.00 12.03 H new ATOM 0 HD22 LEU A 3 4.160 1.886 -4.439 1.00 12.03 H new ATOM 0 HD23 LEU A 3 2.488 1.668 -5.007 1.00 12.03 H new ATOM 54 N ARG A 4 0.046 4.206 -7.250 1.00 71.02 N ATOM 55 CA ARG A 4 -0.579 4.233 -8.567 1.00 15.11 C ATOM 56 C ARG A 4 -0.950 5.659 -8.963 1.00 55.22 C ATOM 57 O ARG A 4 -0.572 6.135 -10.034 1.00 23.13 O ATOM 58 CB ARG A 4 -1.827 3.348 -8.581 1.00 22.32 C ATOM 59 CG ARG A 4 -1.558 1.924 -9.041 1.00 10.14 C ATOM 60 CD ARG A 4 -0.621 1.199 -8.088 1.00 21.52 C ATOM 61 NE ARG A 4 -0.772 -0.252 -8.170 1.00 50.20 N ATOM 62 CZ ARG A 4 -1.841 -0.905 -7.729 1.00 21.53 C ATOM 63 NH1 ARG A 4 -2.847 -0.241 -7.177 1.00 73.44 N ATOM 64 NH2 ARG A 4 -1.905 -2.226 -7.839 1.00 24.30 N ATOM 0 H ARG A 4 -0.560 3.868 -6.502 1.00 71.02 H new ATOM 0 HA ARG A 4 0.140 3.848 -9.291 1.00 15.11 H new ATOM 0 HB2 ARG A 4 -2.255 3.322 -7.579 1.00 22.32 H new ATOM 0 HB3 ARG A 4 -2.574 3.798 -9.236 1.00 22.32 H new ATOM 0 HG2 ARG A 4 -2.499 1.379 -9.112 1.00 10.14 H new ATOM 0 HG3 ARG A 4 -1.122 1.939 -10.040 1.00 10.14 H new ATOM 0 HD2 ARG A 4 0.410 1.470 -8.317 1.00 21.52 H new ATOM 0 HD3 ARG A 4 -0.817 1.527 -7.067 1.00 21.52 H new ATOM 0 HE ARG A 4 -0.015 -0.793 -8.589 1.00 50.20 H new ATOM 0 HH11 ARG A 4 -2.801 0.774 -7.090 1.00 73.44 H new ATOM 0 HH12 ARG A 4 -3.667 -0.745 -6.839 1.00 73.44 H new ATOM 0 HH21 ARG A 4 -1.133 -2.741 -8.262 1.00 24.30 H new ATOM 0 HH22 ARG A 4 -2.726 -2.727 -7.500 1.00 24.30 H new ATOM 78 N ARG A 5 -1.694 6.335 -8.093 1.00 44.33 N ATOM 79 CA ARG A 5 -2.117 7.706 -8.353 1.00 72.12 C ATOM 80 C ARG A 5 -0.965 8.682 -8.133 1.00 13.02 C ATOM 81 O ARG A 5 -0.901 9.737 -8.766 1.00 33.31 O ATOM 82 CB ARG A 5 -3.295 8.078 -7.451 1.00 10.14 C ATOM 83 CG ARG A 5 -3.033 7.829 -5.974 1.00 74.02 C ATOM 84 CD ARG A 5 -3.553 8.971 -5.116 1.00 14.42 C ATOM 85 NE ARG A 5 -4.092 8.499 -3.843 1.00 61.33 N ATOM 86 CZ ARG A 5 -4.917 9.212 -3.084 1.00 64.41 C ATOM 87 NH1 ARG A 5 -5.296 10.423 -3.468 1.00 23.25 N ATOM 88 NH2 ARG A 5 -5.364 8.713 -1.939 1.00 31.31 N ATOM 0 H ARG A 5 -2.016 5.956 -7.203 1.00 44.33 H new ATOM 0 HA ARG A 5 -2.431 7.772 -9.395 1.00 72.12 H new ATOM 0 HB2 ARG A 5 -3.535 9.131 -7.596 1.00 10.14 H new ATOM 0 HB3 ARG A 5 -4.171 7.507 -7.757 1.00 10.14 H new ATOM 0 HG2 ARG A 5 -3.511 6.898 -5.671 1.00 74.02 H new ATOM 0 HG3 ARG A 5 -1.963 7.707 -5.809 1.00 74.02 H new ATOM 0 HD2 ARG A 5 -2.746 9.679 -4.928 1.00 14.42 H new ATOM 0 HD3 ARG A 5 -4.329 9.509 -5.661 1.00 14.42 H new ATOM 0 HE ARG A 5 -3.820 7.571 -3.519 1.00 61.33 H new ATOM 0 HH11 ARG A 5 -4.954 10.809 -4.348 1.00 23.25 H new ATOM 0 HH12 ARG A 5 -5.929 10.968 -2.884 1.00 23.25 H new ATOM 0 HH21 ARG A 5 -5.074 7.782 -1.641 1.00 31.31 H new ATOM 0 HH22 ARG A 5 -5.997 9.261 -1.357 1.00 31.31 H new ATOM 102 N LEU A 6 -0.058 8.324 -7.231 1.00 62.02 N ATOM 103 CA LEU A 6 1.092 9.168 -6.926 1.00 43.24 C ATOM 104 C LEU A 6 2.084 9.177 -8.086 1.00 15.54 C ATOM 105 O LEU A 6 2.304 10.209 -8.719 1.00 15.42 O ATOM 106 CB LEU A 6 1.784 8.680 -5.652 1.00 44.44 C ATOM 107 CG LEU A 6 3.055 9.429 -5.250 1.00 44.42 C ATOM 108 CD1 LEU A 6 2.797 10.927 -5.193 1.00 32.03 C ATOM 109 CD2 LEU A 6 3.571 8.924 -3.911 1.00 23.41 C ATOM 0 H LEU A 6 -0.097 7.455 -6.698 1.00 62.02 H new ATOM 0 HA LEU A 6 0.734 10.186 -6.771 1.00 43.24 H new ATOM 0 HB2 LEU A 6 1.073 8.744 -4.829 1.00 44.44 H new ATOM 0 HB3 LEU A 6 2.032 7.626 -5.778 1.00 44.44 H new ATOM 0 HG LEU A 6 3.818 9.241 -6.005 1.00 44.42 H new ATOM 0 HD11 LEU A 6 3.713 11.443 -4.905 1.00 32.03 H new ATOM 0 HD12 LEU A 6 2.475 11.278 -6.173 1.00 32.03 H new ATOM 0 HD13 LEU A 6 2.018 11.134 -4.459 1.00 32.03 H new ATOM 0 HD21 LEU A 6 4.476 9.468 -3.641 1.00 23.41 H new ATOM 0 HD22 LEU A 6 2.811 9.081 -3.146 1.00 23.41 H new ATOM 0 HD23 LEU A 6 3.796 7.860 -3.986 1.00 23.41 H new ATOM 121 N ALA A 7 2.677 8.020 -8.359 1.00 3.30 N ATOM 122 CA ALA A 7 3.642 7.894 -9.445 1.00 14.33 C ATOM 123 C ALA A 7 3.048 8.374 -10.765 1.00 33.41 C ATOM 124 O ALA A 7 3.772 8.805 -11.662 1.00 61.10 O ATOM 125 CB ALA A 7 4.112 6.453 -9.568 1.00 22.41 C ATOM 0 H ALA A 7 2.507 7.156 -7.844 1.00 3.30 H new ATOM 0 HA ALA A 7 4.499 8.525 -9.212 1.00 14.33 H new ATOM 0 HB1 ALA A 7 4.832 6.373 -10.383 1.00 22.41 H new ATOM 0 HB2 ALA A 7 4.583 6.143 -8.635 1.00 22.41 H new ATOM 0 HB3 ALA A 7 3.258 5.808 -9.774 1.00 22.41 H new ATOM 131 N ARG A 8 1.726 8.294 -10.877 1.00 52.51 N ATOM 132 CA ARG A 8 1.035 8.719 -12.089 1.00 22.41 C ATOM 133 C ARG A 8 1.345 10.178 -12.409 1.00 63.11 C ATOM 134 O ARG A 8 1.933 10.486 -13.446 1.00 52.32 O ATOM 135 CB ARG A 8 -0.475 8.529 -11.934 1.00 1.23 C ATOM 136 CG ARG A 8 -1.285 9.147 -13.062 1.00 33.25 C ATOM 137 CD ARG A 8 -2.778 8.948 -12.848 1.00 41.45 C ATOM 138 NE ARG A 8 -3.206 7.597 -13.201 1.00 11.34 N ATOM 139 CZ ARG A 8 -3.322 7.166 -14.451 1.00 63.55 C ATOM 140 NH1 ARG A 8 -3.042 7.974 -15.464 1.00 0.50 N ATOM 141 NH2 ARG A 8 -3.717 5.922 -14.691 1.00 74.15 N ATOM 0 H ARG A 8 1.112 7.939 -10.144 1.00 52.51 H new ATOM 0 HA ARG A 8 1.389 8.101 -12.914 1.00 22.41 H new ATOM 0 HB2 ARG A 8 -0.695 7.463 -11.882 1.00 1.23 H new ATOM 0 HB3 ARG A 8 -0.793 8.967 -10.988 1.00 1.23 H new ATOM 0 HG2 ARG A 8 -1.064 10.212 -13.129 1.00 33.25 H new ATOM 0 HG3 ARG A 8 -0.989 8.700 -14.011 1.00 33.25 H new ATOM 0 HD2 ARG A 8 -3.024 9.145 -11.805 1.00 41.45 H new ATOM 0 HD3 ARG A 8 -3.330 9.672 -13.448 1.00 41.45 H new ATOM 0 HE ARG A 8 -3.428 6.949 -12.445 1.00 11.34 H new ATOM 0 HH11 ARG A 8 -2.736 8.930 -15.284 1.00 0.50 H new ATOM 0 HH12 ARG A 8 -3.132 7.639 -16.423 1.00 0.50 H new ATOM 0 HH21 ARG A 8 -3.932 5.296 -13.915 1.00 74.15 H new ATOM 0 HH22 ARG A 8 -3.806 5.592 -15.652 1.00 74.15 H new ATOM 155 N LYS A 9 0.946 11.073 -11.512 1.00 21.23 N ATOM 156 CA LYS A 9 1.181 12.500 -11.697 1.00 22.24 C ATOM 157 C LYS A 9 2.674 12.796 -11.804 1.00 73.11 C ATOM 158 O LYS A 9 3.093 13.636 -12.601 1.00 24.31 O ATOM 159 CB LYS A 9 0.576 13.292 -10.536 1.00 14.13 C ATOM 160 CG LYS A 9 0.994 12.782 -9.168 1.00 3.34 C ATOM 161 CD LYS A 9 0.433 13.650 -8.053 1.00 44.15 C ATOM 162 CE LYS A 9 0.147 12.834 -6.802 1.00 3.40 C ATOM 163 NZ LYS A 9 -0.502 13.654 -5.742 1.00 55.21 N ATOM 0 H LYS A 9 0.458 10.835 -10.649 1.00 21.23 H new ATOM 0 HA LYS A 9 0.700 12.804 -12.627 1.00 22.24 H new ATOM 0 HB2 LYS A 9 0.869 14.338 -10.629 1.00 14.13 H new ATOM 0 HB3 LYS A 9 -0.511 13.257 -10.611 1.00 14.13 H new ATOM 0 HG2 LYS A 9 0.649 11.756 -9.040 1.00 3.34 H new ATOM 0 HG3 LYS A 9 2.082 12.763 -9.103 1.00 3.34 H new ATOM 0 HD2 LYS A 9 1.142 14.444 -7.817 1.00 44.15 H new ATOM 0 HD3 LYS A 9 -0.484 14.132 -8.392 1.00 44.15 H new ATOM 0 HE2 LYS A 9 -0.498 11.993 -7.056 1.00 3.40 H new ATOM 0 HE3 LYS A 9 1.079 12.417 -6.419 1.00 3.40 H new ATOM 0 HZ1 LYS A 9 -0.681 13.062 -4.906 1.00 55.21 H new ATOM 0 HZ2 LYS A 9 0.124 14.442 -5.481 1.00 55.21 H new ATOM 0 HZ3 LYS A 9 -1.403 14.031 -6.098 1.00 55.21 H new ATOM 177 N ILE A 10 3.470 12.101 -10.999 1.00 33.42 N ATOM 178 CA ILE A 10 4.915 12.288 -11.006 1.00 62.02 C ATOM 179 C ILE A 10 5.501 11.990 -12.382 1.00 61.11 C ATOM 180 O ILE A 10 6.087 12.863 -13.021 1.00 51.40 O ATOM 181 CB ILE A 10 5.605 11.390 -9.962 1.00 15.43 C ATOM 182 CG1 ILE A 10 5.064 11.691 -8.562 1.00 41.43 C ATOM 183 CG2 ILE A 10 7.112 11.587 -10.007 1.00 4.33 C ATOM 184 CD1 ILE A 10 5.407 10.630 -7.541 1.00 21.13 C ATOM 0 H ILE A 10 3.138 11.403 -10.333 1.00 33.42 H new ATOM 0 HA ILE A 10 5.099 13.332 -10.753 1.00 62.02 H new ATOM 0 HB ILE A 10 5.388 10.349 -10.199 1.00 15.43 H new ATOM 0 HG12 ILE A 10 5.461 12.649 -8.226 1.00 41.43 H new ATOM 0 HG13 ILE A 10 3.980 11.796 -8.615 1.00 41.43 H new ATOM 0 HG21 ILE A 10 7.585 10.946 -9.263 1.00 4.33 H new ATOM 0 HG22 ILE A 10 7.483 11.328 -10.999 1.00 4.33 H new ATOM 0 HG23 ILE A 10 7.349 12.629 -9.791 1.00 4.33 H new ATOM 0 HD11 ILE A 10 4.992 10.909 -6.573 1.00 21.13 H new ATOM 0 HD12 ILE A 10 4.987 9.674 -7.854 1.00 21.13 H new ATOM 0 HD13 ILE A 10 6.490 10.540 -7.459 1.00 21.13 H new ATOM 196 N ALA A 11 5.337 10.751 -12.833 1.00 61.42 N ATOM 197 CA ALA A 11 5.846 10.338 -14.135 1.00 62.12 C ATOM 198 C ALA A 11 5.349 11.266 -15.238 1.00 72.23 C ATOM 199 O ALA A 11 6.134 11.764 -16.046 1.00 22.24 O ATOM 200 CB ALA A 11 5.441 8.901 -14.429 1.00 22.01 C ATOM 0 H ALA A 11 4.855 10.015 -12.316 1.00 61.42 H new ATOM 0 HA ALA A 11 6.934 10.399 -14.108 1.00 62.12 H new ATOM 0 HB1 ALA A 11 5.828 8.606 -15.404 1.00 22.01 H new ATOM 0 HB2 ALA A 11 5.851 8.243 -13.662 1.00 22.01 H new ATOM 0 HB3 ALA A 11 4.354 8.823 -14.431 1.00 22.01 H new ATOM 206 N HIS A 12 4.040 11.494 -15.268 1.00 75.20 N ATOM 207 CA HIS A 12 3.437 12.362 -16.273 1.00 44.42 C ATOM 208 C HIS A 12 4.078 13.747 -16.249 1.00 63.22 C ATOM 209 O HIS A 12 4.579 14.227 -17.265 1.00 42.05 O ATOM 210 CB HIS A 12 1.931 12.481 -16.039 1.00 61.10 C ATOM 211 CG HIS A 12 1.121 12.392 -17.295 1.00 52.35 C ATOM 212 ND1 HIS A 12 0.377 11.282 -17.634 1.00 72.14 N ATOM 213 CD2 HIS A 12 0.939 13.285 -18.296 1.00 50.15 C ATOM 214 CE1 HIS A 12 -0.226 11.495 -18.790 1.00 73.14 C ATOM 215 NE2 HIS A 12 0.098 12.703 -19.213 1.00 41.41 N ATOM 0 H HIS A 12 3.376 11.090 -14.608 1.00 75.20 H new ATOM 0 HA HIS A 12 3.610 11.917 -17.253 1.00 44.42 H new ATOM 0 HB2 HIS A 12 1.614 11.693 -15.356 1.00 61.10 H new ATOM 0 HB3 HIS A 12 1.722 13.432 -15.548 1.00 61.10 H new ATOM 0 HD2 HIS A 12 1.374 14.271 -18.361 1.00 50.15 H new ATOM 0 HE1 HIS A 12 -0.874 10.799 -19.302 1.00 73.14 H new ATOM 0 HE2 HIS A 12 -0.224 13.134 -20.080 1.00 41.41 H new ATOM 223 N ALA A 13 4.058 14.383 -15.083 1.00 31.15 N ATOM 224 CA ALA A 13 4.638 15.711 -14.926 1.00 71.03 C ATOM 225 C ALA A 13 6.069 15.750 -15.451 1.00 41.11 C ATOM 226 O ALA A 13 6.478 16.716 -16.096 1.00 63.52 O ATOM 227 CB ALA A 13 4.597 16.136 -13.466 1.00 3.11 C ATOM 0 H ALA A 13 3.646 14.000 -14.232 1.00 31.15 H new ATOM 0 HA ALA A 13 4.044 16.412 -15.513 1.00 71.03 H new ATOM 0 HB1 ALA A 13 5.033 17.130 -13.364 1.00 3.11 H new ATOM 0 HB2 ALA A 13 3.563 16.157 -13.122 1.00 3.11 H new ATOM 0 HB3 ALA A 13 5.165 15.427 -12.864 1.00 3.11 H new ATOM 233 N VAL A 14 6.827 14.695 -15.170 1.00 31.23 N ATOM 234 CA VAL A 14 8.213 14.609 -15.614 1.00 31.41 C ATOM 235 C VAL A 14 8.294 14.379 -17.119 1.00 4.02 C ATOM 236 O VAL A 14 9.247 14.804 -17.772 1.00 43.15 O ATOM 237 CB VAL A 14 8.964 13.475 -14.891 1.00 63.23 C ATOM 238 CG1 VAL A 14 10.385 13.353 -15.421 1.00 0.21 C ATOM 239 CG2 VAL A 14 8.965 13.710 -13.388 1.00 42.04 C ATOM 0 H VAL A 14 6.504 13.888 -14.637 1.00 31.23 H new ATOM 0 HA VAL A 14 8.684 15.561 -15.369 1.00 31.41 H new ATOM 0 HB VAL A 14 8.446 12.536 -15.088 1.00 63.23 H new ATOM 0 HG11 VAL A 14 10.900 12.547 -14.899 1.00 0.21 H new ATOM 0 HG12 VAL A 14 10.358 13.134 -16.489 1.00 0.21 H new ATOM 0 HG13 VAL A 14 10.917 14.290 -15.256 1.00 0.21 H new ATOM 0 HG21 VAL A 14 9.500 12.899 -12.893 1.00 42.04 H new ATOM 0 HG22 VAL A 14 9.458 14.657 -13.168 1.00 42.04 H new ATOM 0 HG23 VAL A 14 7.938 13.742 -13.024 1.00 42.04 H new ATOM 249 N LYS A 15 7.288 13.704 -17.664 1.00 62.01 N ATOM 250 CA LYS A 15 7.243 13.418 -19.093 1.00 44.32 C ATOM 251 C LYS A 15 6.762 14.635 -19.876 1.00 55.25 C ATOM 252 O LYS A 15 6.909 14.699 -21.097 1.00 52.12 O ATOM 253 CB LYS A 15 6.324 12.226 -19.367 1.00 64.42 C ATOM 254 CG LYS A 15 6.825 10.922 -18.769 1.00 15.34 C ATOM 255 CD LYS A 15 5.675 9.993 -18.417 1.00 21.13 C ATOM 256 CE LYS A 15 6.179 8.643 -17.931 1.00 32.52 C ATOM 257 NZ LYS A 15 5.079 7.809 -17.372 1.00 31.41 N ATOM 0 H LYS A 15 6.492 13.344 -17.137 1.00 62.01 H new ATOM 0 HA LYS A 15 8.253 13.173 -19.421 1.00 44.32 H new ATOM 0 HB2 LYS A 15 5.333 12.442 -18.967 1.00 64.42 H new ATOM 0 HB3 LYS A 15 6.213 12.103 -20.444 1.00 64.42 H new ATOM 0 HG2 LYS A 15 7.490 10.428 -19.477 1.00 15.34 H new ATOM 0 HG3 LYS A 15 7.411 11.132 -17.874 1.00 15.34 H new ATOM 0 HD2 LYS A 15 5.058 10.452 -17.644 1.00 21.13 H new ATOM 0 HD3 LYS A 15 5.039 9.852 -19.291 1.00 21.13 H new ATOM 0 HE2 LYS A 15 6.652 8.113 -18.757 1.00 32.52 H new ATOM 0 HE3 LYS A 15 6.944 8.794 -17.169 1.00 32.52 H new ATOM 0 HZ1 LYS A 15 5.470 7.137 -16.681 1.00 31.41 H new ATOM 0 HZ2 LYS A 15 4.383 8.422 -16.902 1.00 31.41 H new ATOM 0 HZ3 LYS A 15 4.615 7.285 -18.141 1.00 31.41 H new ATOM 271 N LYS A 16 6.186 15.600 -19.167 1.00 4.12 N ATOM 272 CA LYS A 16 5.685 16.817 -19.794 1.00 41.13 C ATOM 273 C LYS A 16 6.660 17.973 -19.596 1.00 3.14 C ATOM 274 O LYS A 16 7.017 18.668 -20.548 1.00 20.54 O ATOM 275 CB LYS A 16 4.316 17.186 -19.218 1.00 62.11 C ATOM 276 CG LYS A 16 3.768 18.501 -19.746 1.00 25.34 C ATOM 277 CD LYS A 16 2.518 18.925 -18.995 1.00 13.25 C ATOM 278 CE LYS A 16 1.744 19.990 -19.757 1.00 4.43 C ATOM 279 NZ LYS A 16 0.292 19.962 -19.429 1.00 50.32 N ATOM 0 H LYS A 16 6.055 15.562 -18.156 1.00 4.12 H new ATOM 0 HA LYS A 16 5.584 16.629 -20.863 1.00 41.13 H new ATOM 0 HB2 LYS A 16 3.608 16.389 -19.447 1.00 62.11 H new ATOM 0 HB3 LYS A 16 4.392 17.243 -18.132 1.00 62.11 H new ATOM 0 HG2 LYS A 16 4.529 19.276 -19.655 1.00 25.34 H new ATOM 0 HG3 LYS A 16 3.540 18.401 -20.807 1.00 25.34 H new ATOM 0 HD2 LYS A 16 1.879 18.057 -18.831 1.00 13.25 H new ATOM 0 HD3 LYS A 16 2.795 19.308 -18.013 1.00 13.25 H new ATOM 0 HE2 LYS A 16 2.151 20.973 -19.521 1.00 4.43 H new ATOM 0 HE3 LYS A 16 1.877 19.839 -20.828 1.00 4.43 H new ATOM 0 HZ1 LYS A 16 -0.200 20.703 -19.968 1.00 50.32 H new ATOM 0 HZ2 LYS A 16 -0.102 19.032 -19.678 1.00 50.32 H new ATOM 0 HZ3 LYS A 16 0.163 20.132 -18.411 1.00 50.32 H new ATOM 293 N TYR A 17 7.089 18.173 -18.354 1.00 73.22 N ATOM 294 CA TYR A 17 8.022 19.245 -18.031 1.00 41.30 C ATOM 295 C TYR A 17 9.330 19.078 -18.798 1.00 43.50 C ATOM 296 O TYR A 17 9.701 19.927 -19.608 1.00 1.22 O ATOM 297 CB TYR A 17 8.300 19.272 -16.527 1.00 54.30 C ATOM 298 CG TYR A 17 7.402 20.219 -15.763 1.00 20.14 C ATOM 299 CD1 TYR A 17 6.120 19.839 -15.386 1.00 14.24 C ATOM 300 CD2 TYR A 17 7.836 21.493 -15.418 1.00 54.12 C ATOM 301 CE1 TYR A 17 5.296 20.701 -14.688 1.00 34.13 C ATOM 302 CE2 TYR A 17 7.019 22.361 -14.719 1.00 61.21 C ATOM 303 CZ TYR A 17 5.750 21.960 -14.356 1.00 41.34 C ATOM 304 OH TYR A 17 4.933 22.822 -13.661 1.00 41.32 O ATOM 0 H TYR A 17 6.805 17.606 -17.555 1.00 73.22 H new ATOM 0 HA TYR A 17 7.566 20.190 -18.327 1.00 41.30 H new ATOM 0 HB2 TYR A 17 8.179 18.266 -16.125 1.00 54.30 H new ATOM 0 HB3 TYR A 17 9.339 19.558 -16.363 1.00 54.30 H new ATOM 0 HD1 TYR A 17 5.761 18.853 -15.643 1.00 14.24 H new ATOM 0 HD2 TYR A 17 8.829 21.810 -15.701 1.00 54.12 H new ATOM 0 HE1 TYR A 17 4.301 20.390 -14.404 1.00 34.13 H new ATOM 0 HE2 TYR A 17 7.372 23.348 -14.458 1.00 61.21 H new ATOM 0 HH TYR A 17 5.405 23.667 -13.506 1.00 41.32 H new ATOM 314 N GLY A 18 10.026 17.976 -18.536 1.00 71.23 N ATOM 315 CA GLY A 18 11.285 17.716 -19.209 1.00 70.34 C ATOM 316 C GLY A 18 12.386 18.659 -18.765 1.00 75.33 C ATOM 317 O GLY A 18 13.472 18.672 -19.344 1.00 54.34 O ATOM 0 H GLY A 18 9.740 17.259 -17.870 1.00 71.23 H new ATOM 0 HA2 GLY A 18 11.591 16.688 -19.015 1.00 70.34 H new ATOM 0 HA3 GLY A 18 11.144 17.809 -20.286 1.00 70.34 H new TER 321 GLY A 18