USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=4 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+ -155:sc= -0.17 (180deg=-1.05) USER MOD Single : A 9 LYS NZ :NH3+ -146:sc= 0.113 (180deg=-0.779) USER MOD Single : A 12 HIS : no HD1:sc= -0.147 K(o=-0.15,f=-0.78) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -168:sc= -0.0219 (180deg=-0.185) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.575 -3.982 -2.645 1.00 14.13 N ATOM 2 CA ARG A 1 3.015 -3.590 -3.933 1.00 10.15 C ATOM 3 C ARG A 1 2.028 -2.437 -3.769 1.00 25.45 C ATOM 4 O ARG A 1 0.909 -2.627 -3.294 1.00 64.40 O ATOM 5 CB ARG A 1 2.319 -4.781 -4.594 1.00 11.20 C ATOM 6 CG ARG A 1 3.222 -5.990 -4.775 1.00 34.22 C ATOM 7 CD ARG A 1 4.070 -5.869 -6.031 1.00 23.12 C ATOM 8 NE ARG A 1 5.197 -4.958 -5.845 1.00 32.55 N ATOM 9 CZ ARG A 1 6.256 -5.243 -5.095 1.00 33.23 C ATOM 10 NH1 ARG A 1 6.332 -6.407 -4.465 1.00 24.32 N ATOM 11 NH2 ARG A 1 7.241 -4.363 -4.974 1.00 51.42 N ATOM 0 H1 ARG A 1 4.502 -4.431 -2.791 1.00 14.13 H new ATOM 0 H2 ARG A 1 3.689 -3.140 -2.045 1.00 14.13 H new ATOM 0 H3 ARG A 1 2.934 -4.655 -2.178 1.00 14.13 H new ATOM 0 HA ARG A 1 3.834 -3.257 -4.571 1.00 10.15 H new ATOM 0 HB2 ARG A 1 1.458 -5.068 -3.991 1.00 11.20 H new ATOM 0 HB3 ARG A 1 1.938 -4.474 -5.568 1.00 11.20 H new ATOM 0 HG2 ARG A 1 3.871 -6.094 -3.905 1.00 34.22 H new ATOM 0 HG3 ARG A 1 2.615 -6.894 -4.830 1.00 34.22 H new ATOM 0 HD2 ARG A 1 4.443 -6.854 -6.313 1.00 23.12 H new ATOM 0 HD3 ARG A 1 3.450 -5.515 -6.854 1.00 23.12 H new ATOM 0 HE ARG A 1 5.169 -4.054 -6.317 1.00 32.55 H new ATOM 0 HH11 ARG A 1 5.576 -7.086 -4.556 1.00 24.32 H new ATOM 0 HH12 ARG A 1 7.146 -6.623 -3.890 1.00 24.32 H new ATOM 0 HH21 ARG A 1 7.186 -3.466 -5.457 1.00 51.42 H new ATOM 0 HH22 ARG A 1 8.053 -4.583 -4.398 1.00 51.42 H new ATOM 25 N GLY A 2 2.453 -1.241 -4.164 1.00 54.14 N ATOM 26 CA GLY A 2 1.595 -0.075 -4.052 1.00 62.55 C ATOM 27 C GLY A 2 1.558 0.741 -5.329 1.00 12.53 C ATOM 28 O GLY A 2 1.023 0.296 -6.345 1.00 33.33 O ATOM 0 H GLY A 2 3.375 -1.058 -4.559 1.00 54.14 H new ATOM 0 HA2 GLY A 2 0.584 -0.394 -3.799 1.00 62.55 H new ATOM 0 HA3 GLY A 2 1.945 0.553 -3.233 1.00 62.55 H new ATOM 32 N LEU A 3 2.126 1.941 -5.278 1.00 15.41 N ATOM 33 CA LEU A 3 2.154 2.824 -6.439 1.00 12.21 C ATOM 34 C LEU A 3 0.753 3.014 -7.013 1.00 64.10 C ATOM 35 O LEU A 3 0.431 2.483 -8.076 1.00 15.30 O ATOM 36 CB LEU A 3 3.085 2.258 -7.512 1.00 60.03 C ATOM 37 CG LEU A 3 4.563 2.626 -7.380 1.00 64.51 C ATOM 38 CD1 LEU A 3 4.773 4.104 -7.666 1.00 4.41 C ATOM 39 CD2 LEU A 3 5.079 2.270 -5.993 1.00 65.14 C ATOM 0 H LEU A 3 2.573 2.325 -4.445 1.00 15.41 H new ATOM 0 HA LEU A 3 2.529 3.795 -6.117 1.00 12.21 H new ATOM 0 HB2 LEU A 3 2.999 1.171 -7.502 1.00 60.03 H new ATOM 0 HB3 LEU A 3 2.732 2.597 -8.486 1.00 60.03 H new ATOM 0 HG LEU A 3 5.128 2.052 -8.114 1.00 64.51 H new ATOM 0 HD11 LEU A 3 5.831 4.347 -7.567 1.00 4.41 H new ATOM 0 HD12 LEU A 3 4.442 4.329 -8.680 1.00 4.41 H new ATOM 0 HD13 LEU A 3 4.197 4.697 -6.956 1.00 4.41 H new ATOM 0 HD21 LEU A 3 6.133 2.539 -5.917 1.00 65.14 H new ATOM 0 HD22 LEU A 3 4.510 2.817 -5.242 1.00 65.14 H new ATOM 0 HD23 LEU A 3 4.965 1.199 -5.826 1.00 65.14 H new ATOM 51 N ARG A 4 -0.073 3.775 -6.304 1.00 12.33 N ATOM 52 CA ARG A 4 -1.439 4.036 -6.743 1.00 64.02 C ATOM 53 C ARG A 4 -1.620 5.506 -7.110 1.00 34.01 C ATOM 54 O ARG A 4 -2.378 5.839 -8.021 1.00 42.53 O ATOM 55 CB ARG A 4 -2.433 3.646 -5.648 1.00 61.31 C ATOM 56 CG ARG A 4 -2.254 2.224 -5.142 1.00 30.24 C ATOM 57 CD ARG A 4 -3.468 1.756 -4.355 1.00 32.13 C ATOM 58 NE ARG A 4 -4.684 1.770 -5.164 1.00 2.41 N ATOM 59 CZ ARG A 4 -5.863 1.342 -4.727 1.00 2.22 C ATOM 60 NH1 ARG A 4 -5.985 0.869 -3.494 1.00 64.24 N ATOM 61 NH2 ARG A 4 -6.923 1.388 -5.523 1.00 34.40 N ATOM 0 H ARG A 4 0.179 4.222 -5.423 1.00 12.33 H new ATOM 0 HA ARG A 4 -1.631 3.432 -7.630 1.00 64.02 H new ATOM 0 HB2 ARG A 4 -2.328 4.336 -4.811 1.00 61.31 H new ATOM 0 HB3 ARG A 4 -3.447 3.761 -6.031 1.00 61.31 H new ATOM 0 HG2 ARG A 4 -2.086 1.555 -5.986 1.00 30.24 H new ATOM 0 HG3 ARG A 4 -1.367 2.170 -4.511 1.00 30.24 H new ATOM 0 HD2 ARG A 4 -3.292 0.747 -3.983 1.00 32.13 H new ATOM 0 HD3 ARG A 4 -3.605 2.397 -3.484 1.00 32.13 H new ATOM 0 HE ARG A 4 -4.625 2.128 -6.117 1.00 2.41 H new ATOM 0 HH11 ARG A 4 -5.172 0.833 -2.879 1.00 64.24 H new ATOM 0 HH12 ARG A 4 -6.892 0.541 -3.161 1.00 64.24 H new ATOM 0 HH21 ARG A 4 -6.833 1.752 -6.471 1.00 34.40 H new ATOM 0 HH22 ARG A 4 -7.828 1.059 -5.187 1.00 34.40 H new ATOM 75 N ARG A 5 -0.921 6.380 -6.393 1.00 53.04 N ATOM 76 CA ARG A 5 -1.007 7.814 -6.642 1.00 41.01 C ATOM 77 C ARG A 5 0.322 8.499 -6.336 1.00 53.21 C ATOM 78 O ARG A 5 0.353 9.651 -5.900 1.00 32.31 O ATOM 79 CB ARG A 5 -2.120 8.434 -5.795 1.00 42.54 C ATOM 80 CG ARG A 5 -3.512 8.218 -6.366 1.00 22.01 C ATOM 81 CD ARG A 5 -4.514 9.197 -5.775 1.00 74.13 C ATOM 82 NE ARG A 5 -5.806 9.135 -6.455 1.00 24.21 N ATOM 83 CZ ARG A 5 -6.060 9.745 -7.607 1.00 2.41 C ATOM 84 NH1 ARG A 5 -5.116 10.460 -8.205 1.00 33.42 N ATOM 85 NH2 ARG A 5 -7.260 9.642 -8.163 1.00 61.45 N ATOM 0 H ARG A 5 -0.289 6.120 -5.635 1.00 53.04 H new ATOM 0 HA ARG A 5 -1.238 7.962 -7.697 1.00 41.01 H new ATOM 0 HB2 ARG A 5 -2.079 8.012 -4.791 1.00 42.54 H new ATOM 0 HB3 ARG A 5 -1.938 9.504 -5.698 1.00 42.54 H new ATOM 0 HG2 ARG A 5 -3.484 8.334 -7.449 1.00 22.01 H new ATOM 0 HG3 ARG A 5 -3.836 7.197 -6.163 1.00 22.01 H new ATOM 0 HD2 ARG A 5 -4.651 8.980 -4.716 1.00 74.13 H new ATOM 0 HD3 ARG A 5 -4.116 10.209 -5.844 1.00 74.13 H new ATOM 0 HE ARG A 5 -6.554 8.594 -6.021 1.00 24.21 H new ATOM 0 HH11 ARG A 5 -4.192 10.542 -7.780 1.00 33.42 H new ATOM 0 HH12 ARG A 5 -5.314 10.927 -9.090 1.00 33.42 H new ATOM 0 HH21 ARG A 5 -7.989 9.094 -7.706 1.00 61.45 H new ATOM 0 HH22 ARG A 5 -7.454 10.111 -9.048 1.00 61.45 H new ATOM 99 N LEU A 6 1.417 7.784 -6.567 1.00 61.10 N ATOM 100 CA LEU A 6 2.749 8.322 -6.316 1.00 5.31 C ATOM 101 C LEU A 6 3.533 8.465 -7.617 1.00 1.43 C ATOM 102 O LEU A 6 4.338 9.383 -7.771 1.00 12.12 O ATOM 103 CB LEU A 6 3.511 7.419 -5.345 1.00 24.31 C ATOM 104 CG LEU A 6 4.089 8.102 -4.105 1.00 31.12 C ATOM 105 CD1 LEU A 6 5.201 9.063 -4.494 1.00 64.11 C ATOM 106 CD2 LEU A 6 2.995 8.832 -3.340 1.00 34.23 C ATOM 0 H LEU A 6 1.409 6.830 -6.928 1.00 61.10 H new ATOM 0 HA LEU A 6 2.636 9.310 -5.871 1.00 5.31 H new ATOM 0 HB2 LEU A 6 2.841 6.624 -5.018 1.00 24.31 H new ATOM 0 HB3 LEU A 6 4.328 6.944 -5.888 1.00 24.31 H new ATOM 0 HG LEU A 6 4.510 7.335 -3.455 1.00 31.12 H new ATOM 0 HD11 LEU A 6 5.600 9.539 -3.599 1.00 64.11 H new ATOM 0 HD12 LEU A 6 5.996 8.514 -4.998 1.00 64.11 H new ATOM 0 HD13 LEU A 6 4.805 9.825 -5.165 1.00 64.11 H new ATOM 0 HD21 LEU A 6 3.424 9.312 -2.461 1.00 34.23 H new ATOM 0 HD22 LEU A 6 2.544 9.588 -3.983 1.00 34.23 H new ATOM 0 HD23 LEU A 6 2.232 8.119 -3.028 1.00 34.23 H new ATOM 118 N GLY A 7 3.290 7.552 -8.552 1.00 20.22 N ATOM 119 CA GLY A 7 3.979 7.595 -9.828 1.00 41.32 C ATOM 120 C GLY A 7 3.794 8.920 -10.542 1.00 63.40 C ATOM 121 O GLY A 7 4.673 9.361 -11.283 1.00 0.13 O ATOM 0 H GLY A 7 2.628 6.783 -8.448 1.00 20.22 H new ATOM 0 HA2 GLY A 7 5.043 7.417 -9.669 1.00 41.32 H new ATOM 0 HA3 GLY A 7 3.612 6.789 -10.463 1.00 41.32 H new ATOM 125 N ARG A 8 2.648 9.554 -10.321 1.00 12.43 N ATOM 126 CA ARG A 8 2.349 10.835 -10.951 1.00 24.21 C ATOM 127 C ARG A 8 3.099 11.969 -10.258 1.00 54.42 C ATOM 128 O ARG A 8 3.351 13.016 -10.855 1.00 3.44 O ATOM 129 CB ARG A 8 0.844 11.106 -10.915 1.00 44.52 C ATOM 130 CG ARG A 8 0.010 9.996 -11.534 1.00 3.45 C ATOM 131 CD ARG A 8 -1.464 10.153 -11.196 1.00 10.25 C ATOM 132 NE ARG A 8 -2.326 9.632 -12.253 1.00 14.41 N ATOM 133 CZ ARG A 8 -3.651 9.727 -12.234 1.00 52.21 C ATOM 134 NH1 ARG A 8 -4.262 10.320 -11.218 1.00 14.21 N ATOM 135 NH2 ARG A 8 -4.367 9.229 -13.234 1.00 35.43 N ATOM 0 H ARG A 8 1.911 9.202 -9.710 1.00 12.43 H new ATOM 0 HA ARG A 8 2.677 10.787 -11.989 1.00 24.21 H new ATOM 0 HB2 ARG A 8 0.534 11.248 -9.880 1.00 44.52 H new ATOM 0 HB3 ARG A 8 0.639 12.039 -11.440 1.00 44.52 H new ATOM 0 HG2 ARG A 8 0.139 10.003 -12.616 1.00 3.45 H new ATOM 0 HG3 ARG A 8 0.366 9.030 -11.177 1.00 3.45 H new ATOM 0 HD2 ARG A 8 -1.679 9.632 -10.263 1.00 10.25 H new ATOM 0 HD3 ARG A 8 -1.688 11.207 -11.032 1.00 10.25 H new ATOM 0 HE ARG A 8 -1.887 9.170 -13.049 1.00 14.41 H new ATOM 0 HH11 ARG A 8 -3.715 10.705 -10.448 1.00 14.21 H new ATOM 0 HH12 ARG A 8 -5.279 10.391 -11.206 1.00 14.21 H new ATOM 0 HH21 ARG A 8 -3.900 8.773 -14.018 1.00 35.43 H new ATOM 0 HH22 ARG A 8 -5.384 9.302 -13.219 1.00 35.43 H new ATOM 149 N LYS A 9 3.451 11.754 -8.995 1.00 51.43 N ATOM 150 CA LYS A 9 4.172 12.757 -8.220 1.00 54.21 C ATOM 151 C LYS A 9 5.676 12.642 -8.446 1.00 53.02 C ATOM 152 O LYS A 9 6.412 13.618 -8.297 1.00 15.01 O ATOM 153 CB LYS A 9 3.856 12.604 -6.731 1.00 12.14 C ATOM 154 CG LYS A 9 4.621 13.572 -5.844 1.00 71.51 C ATOM 155 CD LYS A 9 4.095 14.990 -5.982 1.00 55.25 C ATOM 156 CE LYS A 9 4.926 15.800 -6.966 1.00 32.40 C ATOM 157 NZ LYS A 9 6.342 15.926 -6.523 1.00 12.11 N ATOM 0 H LYS A 9 3.249 10.894 -8.486 1.00 51.43 H new ATOM 0 HA LYS A 9 3.847 13.742 -8.555 1.00 54.21 H new ATOM 0 HB2 LYS A 9 2.787 12.752 -6.578 1.00 12.14 H new ATOM 0 HB3 LYS A 9 4.084 11.584 -6.423 1.00 12.14 H new ATOM 0 HG2 LYS A 9 4.543 13.254 -4.804 1.00 71.51 H new ATOM 0 HG3 LYS A 9 5.679 13.548 -6.106 1.00 71.51 H new ATOM 0 HD2 LYS A 9 3.058 14.963 -6.316 1.00 55.25 H new ATOM 0 HD3 LYS A 9 4.104 15.479 -5.008 1.00 55.25 H new ATOM 0 HE2 LYS A 9 4.893 15.325 -7.947 1.00 32.40 H new ATOM 0 HE3 LYS A 9 4.491 16.793 -7.078 1.00 32.40 H new ATOM 0 HZ1 LYS A 9 6.715 16.853 -6.811 1.00 12.11 H new ATOM 0 HZ2 LYS A 9 6.391 15.840 -5.488 1.00 12.11 H new ATOM 0 HZ3 LYS A 9 6.911 15.173 -6.960 1.00 12.11 H new ATOM 171 N ILE A 10 6.125 11.445 -8.808 1.00 1.11 N ATOM 172 CA ILE A 10 7.541 11.204 -9.057 1.00 11.51 C ATOM 173 C ILE A 10 7.825 11.093 -10.551 1.00 2.10 C ATOM 174 O ILE A 10 8.469 11.963 -11.137 1.00 55.03 O ATOM 175 CB ILE A 10 8.026 9.921 -8.357 1.00 14.34 C ATOM 176 CG1 ILE A 10 7.569 9.908 -6.896 1.00 72.54 C ATOM 177 CG2 ILE A 10 9.540 9.810 -8.444 1.00 64.25 C ATOM 178 CD1 ILE A 10 7.926 8.633 -6.164 1.00 13.24 C ATOM 0 H ILE A 10 5.529 10.627 -8.935 1.00 1.11 H new ATOM 0 HA ILE A 10 8.083 12.057 -8.649 1.00 11.51 H new ATOM 0 HB ILE A 10 7.589 9.061 -8.864 1.00 14.34 H new ATOM 0 HG12 ILE A 10 8.018 10.754 -6.376 1.00 72.54 H new ATOM 0 HG13 ILE A 10 6.489 10.048 -6.860 1.00 72.54 H new ATOM 0 HG21 ILE A 10 9.867 8.898 -7.945 1.00 64.25 H new ATOM 0 HG22 ILE A 10 9.843 9.779 -9.491 1.00 64.25 H new ATOM 0 HG23 ILE A 10 9.997 10.673 -7.959 1.00 64.25 H new ATOM 0 HD11 ILE A 10 7.572 8.693 -5.135 1.00 13.24 H new ATOM 0 HD12 ILE A 10 7.455 7.784 -6.661 1.00 13.24 H new ATOM 0 HD13 ILE A 10 9.008 8.502 -6.169 1.00 13.24 H new ATOM 190 N ALA A 11 7.339 10.017 -11.162 1.00 4.34 N ATOM 191 CA ALA A 11 7.538 9.794 -12.588 1.00 73.22 C ATOM 192 C ALA A 11 6.729 8.595 -13.074 1.00 4.33 C ATOM 193 O ALA A 11 6.937 7.469 -12.621 1.00 43.10 O ATOM 194 CB ALA A 11 9.015 9.594 -12.891 1.00 23.12 C ATOM 0 H ALA A 11 6.805 9.287 -10.691 1.00 4.34 H new ATOM 0 HA ALA A 11 7.186 10.677 -13.121 1.00 73.22 H new ATOM 0 HB1 ALA A 11 9.148 9.429 -13.960 1.00 23.12 H new ATOM 0 HB2 ALA A 11 9.572 10.481 -12.589 1.00 23.12 H new ATOM 0 HB3 ALA A 11 9.385 8.729 -12.341 1.00 23.12 H new ATOM 200 N HIS A 12 5.806 8.845 -13.997 1.00 62.30 N ATOM 201 CA HIS A 12 4.966 7.785 -14.544 1.00 2.11 C ATOM 202 C HIS A 12 5.818 6.636 -15.074 1.00 71.34 C ATOM 203 O HIS A 12 6.519 6.780 -16.075 1.00 74.32 O ATOM 204 CB HIS A 12 4.078 8.335 -15.660 1.00 71.45 C ATOM 205 CG HIS A 12 2.997 7.389 -16.086 1.00 41.21 C ATOM 206 ND1 HIS A 12 3.245 6.232 -16.793 1.00 21.50 N ATOM 207 CD2 HIS A 12 1.657 7.434 -15.899 1.00 42.43 C ATOM 208 CE1 HIS A 12 2.104 5.606 -17.024 1.00 45.50 C ATOM 209 NE2 HIS A 12 1.125 6.315 -16.492 1.00 5.54 N ATOM 0 H HIS A 12 5.621 9.771 -14.382 1.00 62.30 H new ATOM 0 HA HIS A 12 4.334 7.404 -13.742 1.00 2.11 H new ATOM 0 HB2 HIS A 12 3.623 9.267 -15.325 1.00 71.45 H new ATOM 0 HB3 HIS A 12 4.700 8.576 -16.522 1.00 71.45 H new ATOM 0 HD2 HIS A 12 1.108 8.206 -15.380 1.00 42.43 H new ATOM 0 HE1 HIS A 12 1.991 4.673 -17.557 1.00 45.50 H new ATOM 0 HE2 HIS A 12 0.135 6.071 -16.517 1.00 5.54 H new ATOM 217 N GLY A 13 5.753 5.494 -14.395 1.00 55.43 N ATOM 218 CA GLY A 13 6.523 4.338 -14.813 1.00 21.42 C ATOM 219 C GLY A 13 7.859 4.244 -14.102 1.00 72.44 C ATOM 220 O GLY A 13 8.801 3.638 -14.613 1.00 72.34 O ATOM 0 H GLY A 13 5.181 5.350 -13.563 1.00 55.43 H new ATOM 0 HA2 GLY A 13 5.948 3.433 -14.620 1.00 21.42 H new ATOM 0 HA3 GLY A 13 6.690 4.386 -15.889 1.00 21.42 H new ATOM 224 N VAL A 14 7.942 4.846 -12.920 1.00 45.25 N ATOM 225 CA VAL A 14 9.173 4.828 -12.139 1.00 1.43 C ATOM 226 C VAL A 14 9.146 3.716 -11.097 1.00 0.15 C ATOM 227 O VAL A 14 9.756 3.831 -10.033 1.00 50.02 O ATOM 228 CB VAL A 14 9.407 6.176 -11.430 1.00 21.43 C ATOM 229 CG1 VAL A 14 8.429 6.350 -10.278 1.00 53.33 C ATOM 230 CG2 VAL A 14 10.844 6.277 -10.940 1.00 34.35 C ATOM 0 H VAL A 14 7.172 5.352 -12.482 1.00 45.25 H new ATOM 0 HA VAL A 14 9.989 4.647 -12.838 1.00 1.43 H new ATOM 0 HB VAL A 14 9.234 6.979 -12.146 1.00 21.43 H new ATOM 0 HG11 VAL A 14 8.609 7.307 -9.789 1.00 53.33 H new ATOM 0 HG12 VAL A 14 7.408 6.324 -10.660 1.00 53.33 H new ATOM 0 HG13 VAL A 14 8.568 5.543 -9.558 1.00 53.33 H new ATOM 0 HG21 VAL A 14 10.992 7.235 -10.442 1.00 34.35 H new ATOM 0 HG22 VAL A 14 11.047 5.468 -10.238 1.00 34.35 H new ATOM 0 HG23 VAL A 14 11.524 6.200 -11.788 1.00 34.35 H new ATOM 240 N LYS A 15 8.435 2.638 -11.408 1.00 71.14 N ATOM 241 CA LYS A 15 8.329 1.502 -10.501 1.00 35.15 C ATOM 242 C LYS A 15 9.708 1.044 -10.039 1.00 21.53 C ATOM 243 O LYS A 15 9.862 0.516 -8.937 1.00 1.53 O ATOM 244 CB LYS A 15 7.597 0.344 -11.183 1.00 53.10 C ATOM 245 CG LYS A 15 8.167 -0.019 -12.543 1.00 42.31 C ATOM 246 CD LYS A 15 7.922 -1.480 -12.879 1.00 21.32 C ATOM 247 CE LYS A 15 8.946 -2.385 -12.211 1.00 4.21 C ATOM 248 NZ LYS A 15 8.551 -3.819 -12.284 1.00 44.21 N ATOM 0 H LYS A 15 7.923 2.527 -12.283 1.00 71.14 H new ATOM 0 HA LYS A 15 7.759 1.819 -9.627 1.00 35.15 H new ATOM 0 HB2 LYS A 15 7.638 -0.532 -10.536 1.00 53.10 H new ATOM 0 HB3 LYS A 15 6.545 0.607 -11.298 1.00 53.10 H new ATOM 0 HG2 LYS A 15 7.715 0.612 -13.308 1.00 42.31 H new ATOM 0 HG3 LYS A 15 9.238 0.183 -12.555 1.00 42.31 H new ATOM 0 HD2 LYS A 15 6.920 -1.765 -12.559 1.00 21.32 H new ATOM 0 HD3 LYS A 15 7.963 -1.618 -13.959 1.00 21.32 H new ATOM 0 HE2 LYS A 15 9.916 -2.251 -12.690 1.00 4.21 H new ATOM 0 HE3 LYS A 15 9.062 -2.093 -11.167 1.00 4.21 H new ATOM 0 HZ1 LYS A 15 9.275 -4.403 -11.818 1.00 44.21 H new ATOM 0 HZ2 LYS A 15 7.637 -3.952 -11.805 1.00 44.21 H new ATOM 0 HZ3 LYS A 15 8.465 -4.105 -13.280 1.00 44.21 H new ATOM 262 N LYS A 16 10.710 1.249 -10.887 1.00 75.35 N ATOM 263 CA LYS A 16 12.077 0.859 -10.566 1.00 44.41 C ATOM 264 C LYS A 16 12.701 1.833 -9.571 1.00 34.12 C ATOM 265 O LYS A 16 12.012 2.682 -9.004 1.00 42.24 O ATOM 266 CB LYS A 16 12.926 0.802 -11.839 1.00 35.03 C ATOM 267 CG LYS A 16 12.236 0.103 -12.998 1.00 2.40 C ATOM 268 CD LYS A 16 13.128 -0.959 -13.619 1.00 1.50 C ATOM 269 CE LYS A 16 14.410 -0.356 -14.172 1.00 4.31 C ATOM 270 NZ LYS A 16 14.137 0.653 -15.232 1.00 53.42 N ATOM 0 H LYS A 16 10.600 1.684 -11.803 1.00 75.35 H new ATOM 0 HA LYS A 16 12.048 -0.131 -10.111 1.00 44.41 H new ATOM 0 HB2 LYS A 16 13.184 1.817 -12.140 1.00 35.03 H new ATOM 0 HB3 LYS A 16 13.861 0.287 -11.620 1.00 35.03 H new ATOM 0 HG2 LYS A 16 11.311 -0.356 -12.649 1.00 2.40 H new ATOM 0 HG3 LYS A 16 11.961 0.837 -13.755 1.00 2.40 H new ATOM 0 HD2 LYS A 16 13.372 -1.713 -12.871 1.00 1.50 H new ATOM 0 HD3 LYS A 16 12.589 -1.466 -14.419 1.00 1.50 H new ATOM 0 HE2 LYS A 16 14.970 0.111 -13.362 1.00 4.31 H new ATOM 0 HE3 LYS A 16 15.038 -1.149 -14.578 1.00 4.31 H new ATOM 0 HZ1 LYS A 16 15.023 0.890 -15.722 1.00 53.42 H new ATOM 0 HZ2 LYS A 16 13.457 0.263 -15.916 1.00 53.42 H new ATOM 0 HZ3 LYS A 16 13.740 1.512 -14.800 1.00 53.42 H new ATOM 284 N TYR A 17 14.006 1.705 -9.364 1.00 24.24 N ATOM 285 CA TYR A 17 14.722 2.573 -8.436 1.00 32.21 C ATOM 286 C TYR A 17 15.357 3.749 -9.170 1.00 42.35 C ATOM 287 O TYR A 17 16.319 4.349 -8.692 1.00 31.24 O ATOM 288 CB TYR A 17 15.798 1.781 -7.691 1.00 11.33 C ATOM 289 CG TYR A 17 16.944 1.339 -8.572 1.00 74.44 C ATOM 290 CD1 TYR A 17 16.853 0.179 -9.333 1.00 54.42 C ATOM 291 CD2 TYR A 17 18.117 2.079 -8.644 1.00 63.40 C ATOM 292 CE1 TYR A 17 17.897 -0.229 -10.140 1.00 21.42 C ATOM 293 CE2 TYR A 17 19.166 1.678 -9.449 1.00 2.21 C ATOM 294 CZ TYR A 17 19.051 0.524 -10.195 1.00 24.54 C ATOM 295 OH TYR A 17 20.095 0.121 -10.996 1.00 74.55 O ATOM 0 H TYR A 17 14.591 1.008 -9.826 1.00 24.24 H new ATOM 0 HA TYR A 17 14.003 2.963 -7.715 1.00 32.21 H new ATOM 0 HB2 TYR A 17 16.190 2.393 -6.879 1.00 11.33 H new ATOM 0 HB3 TYR A 17 15.341 0.902 -7.236 1.00 11.33 H new ATOM 0 HD1 TYR A 17 15.951 -0.413 -9.292 1.00 54.42 H new ATOM 0 HD2 TYR A 17 18.211 2.983 -8.061 1.00 63.40 H new ATOM 0 HE1 TYR A 17 17.810 -1.133 -10.725 1.00 21.42 H new ATOM 0 HE2 TYR A 17 20.071 2.265 -9.494 1.00 2.21 H new ATOM 0 HH TYR A 17 20.832 0.763 -10.921 1.00 74.55 H new ATOM 305 N GLY A 18 14.811 4.075 -10.338 1.00 74.42 N ATOM 306 CA GLY A 18 15.335 5.178 -11.121 1.00 43.02 C ATOM 307 C GLY A 18 16.350 4.726 -12.153 1.00 13.10 C ATOM 308 O GLY A 18 17.555 4.876 -11.955 1.00 43.20 O ATOM 0 H GLY A 18 14.014 3.594 -10.756 1.00 74.42 H new ATOM 0 HA2 GLY A 18 14.512 5.686 -11.624 1.00 43.02 H new ATOM 0 HA3 GLY A 18 15.799 5.905 -10.454 1.00 43.02 H new TER 312 GLY A 18