USER MOD reduce.3.24.130724 H: found=0, std=0, add=141, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 142 hydrogens (9 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 NoAdj-H: A 1 PTL H1 : A 1 PTL C1 : A 2 VAL N :(H bumps) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C1 PTL A 1 3.006 -2.367 -0.159 1.00 21.42 C HETATM 2 O1 PTL A 1 3.464 -3.320 0.470 1.00 10.24 O HETATM 3 C2 PTL A 1 2.083 -1.357 0.514 1.00 52.33 C HETATM 4 C3 PTL A 1 2.644 0.056 0.343 1.00 32.24 C HETATM 5 C4 PTL A 1 1.809 1.128 1.025 1.00 31.44 C HETATM 6 C5 PTL A 1 2.644 2.120 1.779 1.00 4.33 C HETATM 0 H53 PTL A 1 3.216 1.603 2.549 1.00 4.33 H new HETATM 0 H52 PTL A 1 3.328 2.617 1.091 1.00 4.33 H new HETATM 0 H51 PTL A 1 1.995 2.862 2.245 1.00 4.33 H new HETATM 0 H42 PTL A 1 1.217 1.653 0.275 1.00 31.44 H new HETATM 0 H41 PTL A 1 1.107 0.654 1.711 1.00 31.44 H new HETATM 0 H32 PTL A 1 3.657 0.087 0.744 1.00 32.24 H new HETATM 0 H31 PTL A 1 2.715 0.284 -0.721 1.00 32.24 H new HETATM 0 H22 PTL A 1 1.085 -1.417 0.079 1.00 52.33 H new HETATM 0 H21 PTL A 1 1.983 -1.592 1.574 1.00 52.33 H new ATOM 16 N VAL A 2 3.275 -2.153 -1.443 1.00 24.31 N ATOM 17 CA VAL A 2 4.143 -3.045 -2.202 1.00 4.52 C ATOM 18 C VAL A 2 5.563 -3.032 -1.647 1.00 41.33 C ATOM 19 O VAL A 2 6.328 -3.975 -1.847 1.00 42.25 O ATOM 20 CB VAL A 2 4.183 -2.658 -3.692 1.00 42.22 C ATOM 21 CG1 VAL A 2 5.215 -3.493 -4.434 1.00 64.34 C ATOM 22 CG2 VAL A 2 2.806 -2.815 -4.319 1.00 62.02 C ATOM 0 HA VAL A 2 3.727 -4.048 -2.107 1.00 4.52 H new ATOM 0 HB VAL A 2 4.476 -1.611 -3.770 1.00 42.22 H new ATOM 0 HG11 VAL A 2 5.228 -3.205 -5.485 1.00 64.34 H new ATOM 0 HG12 VAL A 2 6.200 -3.325 -3.999 1.00 64.34 H new ATOM 0 HG13 VAL A 2 4.957 -4.549 -4.350 1.00 64.34 H new ATOM 0 HG21 VAL A 2 2.852 -2.537 -5.372 1.00 62.02 H new ATOM 0 HG22 VAL A 2 2.482 -3.852 -4.231 1.00 62.02 H new ATOM 0 HG23 VAL A 2 2.096 -2.168 -3.804 1.00 62.02 H new ATOM 32 N ALA A 3 5.910 -1.956 -0.948 1.00 51.02 N ATOM 33 CA ALA A 3 7.236 -1.820 -0.361 1.00 43.40 C ATOM 34 C ALA A 3 7.564 -3.008 0.537 1.00 50.31 C ATOM 35 O ALA A 3 8.688 -3.510 0.534 1.00 61.33 O ATOM 36 CB ALA A 3 7.337 -0.520 0.423 1.00 42.11 C ATOM 0 H ALA A 3 5.290 -1.165 -0.775 1.00 51.02 H new ATOM 0 HA ALA A 3 7.964 -1.799 -1.172 1.00 43.40 H new ATOM 0 HB1 ALA A 3 8.334 -0.433 0.856 1.00 42.11 H new ATOM 0 HB2 ALA A 3 7.156 0.322 -0.245 1.00 42.11 H new ATOM 0 HB3 ALA A 3 6.594 -0.517 1.220 1.00 42.11 H new ATOM 42 N ARG A 4 6.576 -3.452 1.307 1.00 72.21 N ATOM 43 CA ARG A 4 6.760 -4.580 2.212 1.00 54.41 C ATOM 44 C ARG A 4 7.059 -5.858 1.435 1.00 64.22 C ATOM 45 O ARG A 4 7.514 -6.850 2.002 1.00 74.02 O ATOM 46 CB ARG A 4 5.513 -4.776 3.077 1.00 4.20 C ATOM 47 CG ARG A 4 5.557 -6.031 3.933 1.00 3.33 C ATOM 48 CD ARG A 4 4.911 -7.211 3.225 1.00 24.43 C ATOM 49 NE ARG A 4 3.799 -7.768 3.991 1.00 52.33 N ATOM 50 CZ ARG A 4 3.955 -8.537 5.062 1.00 4.51 C ATOM 51 NH1 ARG A 4 5.173 -8.841 5.491 1.00 41.30 N1+ ATOM 52 NH2 ARG A 4 2.895 -9.006 5.706 1.00 54.20 N1+ ATOM 0 H ARG A 4 5.640 -3.048 1.322 1.00 72.21 H new ATOM 0 HA ARG A 4 7.611 -4.361 2.857 1.00 54.41 H new ATOM 0 HB2 ARG A 4 5.391 -3.908 3.725 1.00 4.20 H new ATOM 0 HB3 ARG A 4 4.636 -4.817 2.431 1.00 4.20 H new ATOM 0 HG2 ARG A 4 6.592 -6.272 4.174 1.00 3.33 H new ATOM 0 HG3 ARG A 4 5.045 -5.847 4.877 1.00 3.33 H new ATOM 0 HD2 ARG A 4 4.553 -6.894 2.245 1.00 24.43 H new ATOM 0 HD3 ARG A 4 5.659 -7.986 3.056 1.00 24.43 H new ATOM 0 HE ARG A 4 2.849 -7.554 3.686 1.00 52.33 H new ATOM 0 HH11 ARG A 4 5.991 -8.484 4.998 1.00 41.30 H new ATOM 0 HH12 ARG A 4 5.291 -9.432 6.314 1.00 41.30 H new ATOM 0 HH21 ARG A 4 1.957 -8.776 5.379 1.00 54.20 H new ATOM 0 HH22 ARG A 4 3.018 -9.597 6.528 1.00 54.20 H new ATOM 66 N GLY A 5 6.799 -5.826 0.130 1.00 31.45 N ATOM 67 CA GLY A 5 7.045 -6.988 -0.703 1.00 61.15 C ATOM 68 C GLY A 5 8.050 -6.709 -1.804 1.00 74.21 C ATOM 69 O GLY A 5 8.334 -7.577 -2.628 1.00 25.11 O ATOM 0 H GLY A 5 6.423 -5.016 -0.364 1.00 31.45 H new ATOM 0 HA2 GLY A 5 7.409 -7.806 -0.082 1.00 61.15 H new ATOM 0 HA3 GLY A 5 6.106 -7.318 -1.147 1.00 61.15 H new ATOM 73 N TRP A 6 8.585 -5.493 -1.819 1.00 60.01 N ATOM 74 CA TRP A 6 9.562 -5.101 -2.829 1.00 4.01 C ATOM 75 C TRP A 6 10.882 -4.697 -2.181 1.00 61.01 C ATOM 76 O TRP A 6 11.850 -5.458 -2.193 1.00 63.23 O ATOM 77 CB TRP A 6 9.019 -3.947 -3.672 1.00 43.14 C ATOM 78 CG TRP A 6 10.050 -3.330 -4.569 1.00 34.35 C ATOM 79 CD1 TRP A 6 10.133 -2.018 -4.940 1.00 63.24 C ATOM 80 CD2 TRP A 6 11.143 -4.000 -5.206 1.00 54.14 C ATOM 81 NE1 TRP A 6 11.212 -1.833 -5.771 1.00 52.22 N ATOM 82 CE2 TRP A 6 11.848 -3.033 -5.949 1.00 3.22 C ATOM 83 CE3 TRP A 6 11.595 -5.322 -5.220 1.00 1.33 C ATOM 84 CZ2 TRP A 6 12.980 -3.349 -6.697 1.00 54.31 C ATOM 85 CZ3 TRP A 6 12.718 -5.634 -5.963 1.00 54.33 C ATOM 86 CH2 TRP A 6 13.401 -4.651 -6.693 1.00 34.33 C ATOM 0 H TRP A 6 8.359 -4.762 -1.144 1.00 60.01 H new ATOM 0 HA TRP A 6 9.744 -5.959 -3.476 1.00 4.01 H new ATOM 0 HB2 TRP A 6 8.189 -4.309 -4.279 1.00 43.14 H new ATOM 0 HB3 TRP A 6 8.618 -3.180 -3.010 1.00 43.14 H new ATOM 0 HD1 TRP A 6 9.452 -1.241 -4.627 1.00 63.24 H new ATOM 0 HE1 TRP A 6 11.494 -0.946 -6.188 1.00 52.22 H new ATOM 0 HE3 TRP A 6 11.076 -6.086 -4.660 1.00 1.33 H new ATOM 0 HZ2 TRP A 6 13.507 -2.593 -7.260 1.00 54.31 H new ATOM 0 HZ3 TRP A 6 13.076 -6.653 -5.982 1.00 54.33 H new ATOM 0 HH2 TRP A 6 14.276 -4.927 -7.263 1.00 34.33 H new ATOM 97 N LYS A 7 10.915 -3.495 -1.616 1.00 32.34 N ATOM 98 CA LYS A 7 12.115 -2.990 -0.961 1.00 1.42 C ATOM 99 C LYS A 7 11.900 -2.857 0.543 1.00 54.21 C ATOM 100 O LYS A 7 12.077 -3.817 1.293 1.00 63.31 O ATOM 101 CB LYS A 7 12.512 -1.635 -1.552 1.00 61.42 C ATOM 102 CG LYS A 7 13.101 -1.731 -2.949 1.00 43.21 C ATOM 103 CD LYS A 7 14.274 -2.696 -2.994 1.00 62.20 C ATOM 104 CE LYS A 7 15.023 -2.601 -4.315 1.00 53.51 C ATOM 105 NZ LYS A 7 16.386 -2.027 -4.139 1.00 45.42 N1+ ATOM 0 H LYS A 7 10.123 -2.852 -1.599 1.00 32.34 H new ATOM 0 HA LYS A 7 12.920 -3.705 -1.133 1.00 1.42 H new ATOM 0 HB2 LYS A 7 11.635 -0.989 -1.580 1.00 61.42 H new ATOM 0 HB3 LYS A 7 13.238 -1.159 -0.893 1.00 61.42 H new ATOM 0 HG2 LYS A 7 12.331 -2.059 -3.648 1.00 43.21 H new ATOM 0 HG3 LYS A 7 13.428 -0.744 -3.276 1.00 43.21 H new ATOM 0 HD2 LYS A 7 14.956 -2.480 -2.171 1.00 62.20 H new ATOM 0 HD3 LYS A 7 13.914 -3.715 -2.851 1.00 62.20 H new ATOM 0 HE2 LYS A 7 15.101 -3.593 -4.760 1.00 53.51 H new ATOM 0 HE3 LYS A 7 14.456 -1.983 -5.011 1.00 53.51 H new ATOM 0 HZ1 LYS A 7 16.864 -1.979 -5.061 1.00 45.42 H new ATOM 0 HZ2 LYS A 7 16.311 -1.071 -3.737 1.00 45.42 H new ATOM 0 HZ3 LYS A 7 16.936 -2.630 -3.495 1.00 45.42 H new ATOM 119 N ARG A 8 11.515 -1.660 0.977 1.00 3.14 N ATOM 120 CA ARG A 8 11.275 -1.403 2.392 1.00 50.30 C ATOM 121 C ARG A 8 9.850 -0.909 2.620 1.00 13.11 C ATOM 122 O ARG A 8 8.894 -1.683 2.550 1.00 51.42 O ATOM 123 CB ARG A 8 12.274 -0.371 2.921 1.00 62.31 C ATOM 124 CG ARG A 8 13.687 -0.911 3.066 1.00 12.01 C ATOM 125 CD ARG A 8 14.726 0.154 2.751 1.00 24.12 C ATOM 126 NE ARG A 8 15.713 0.288 3.819 1.00 53.25 N ATOM 127 CZ ARG A 8 16.715 1.160 3.788 1.00 70.11 C ATOM 128 NH1 ARG A 8 16.862 1.970 2.748 1.00 63.13 N1+ ATOM 129 NH2 ARG A 8 17.573 1.223 4.798 1.00 70.44 N1+ ATOM 0 H ARG A 8 11.363 -0.855 0.370 1.00 3.14 H new ATOM 0 HA ARG A 8 11.408 -2.339 2.934 1.00 50.30 H new ATOM 0 HB2 ARG A 8 12.289 0.486 2.248 1.00 62.31 H new ATOM 0 HB3 ARG A 8 11.931 -0.009 3.890 1.00 62.31 H new ATOM 0 HG2 ARG A 8 13.835 -1.276 4.082 1.00 12.01 H new ATOM 0 HG3 ARG A 8 13.823 -1.762 2.398 1.00 12.01 H new ATOM 0 HD2 ARG A 8 15.232 -0.098 1.819 1.00 24.12 H new ATOM 0 HD3 ARG A 8 14.228 1.111 2.595 1.00 24.12 H new ATOM 0 HE ARG A 8 15.629 -0.321 4.633 1.00 53.25 H new ATOM 0 HH11 ARG A 8 16.205 1.925 1.969 1.00 63.13 H new ATOM 0 HH12 ARG A 8 17.632 2.638 2.727 1.00 63.13 H new ATOM 0 HH21 ARG A 8 17.464 0.602 5.599 1.00 70.44 H new ATOM 0 HH22 ARG A 8 18.342 1.893 4.773 1.00 70.44 H new ATOM 143 N LYS A 9 9.713 0.384 2.894 1.00 15.54 N ATOM 144 CA LYS A 9 8.406 0.983 3.133 1.00 33.23 C ATOM 145 C LYS A 9 8.185 2.188 2.224 1.00 31.31 C ATOM 146 O LYS A 9 7.291 2.182 1.376 1.00 15.33 O ATOM 147 CB LYS A 9 8.274 1.404 4.598 1.00 70.15 C ATOM 148 CG LYS A 9 8.242 0.235 5.567 1.00 44.42 C ATOM 149 CD LYS A 9 9.331 0.355 6.621 1.00 23.22 C ATOM 150 CE LYS A 9 8.935 1.324 7.725 1.00 65.43 C ATOM 151 NZ LYS A 9 9.595 0.993 9.016 1.00 52.41 N1+ ATOM 0 H LYS A 9 10.493 1.038 2.956 1.00 15.54 H new ATOM 0 HA LYS A 9 7.645 0.236 2.907 1.00 33.23 H new ATOM 0 HB2 LYS A 9 9.108 2.056 4.856 1.00 70.15 H new ATOM 0 HB3 LYS A 9 7.363 1.990 4.718 1.00 70.15 H new ATOM 0 HG2 LYS A 9 7.267 0.190 6.053 1.00 44.42 H new ATOM 0 HG3 LYS A 9 8.367 -0.698 5.017 1.00 44.42 H new ATOM 0 HD2 LYS A 9 9.532 -0.626 7.051 1.00 23.22 H new ATOM 0 HD3 LYS A 9 10.256 0.693 6.153 1.00 23.22 H new ATOM 0 HE2 LYS A 9 9.202 2.339 7.430 1.00 65.43 H new ATOM 0 HE3 LYS A 9 7.853 1.304 7.855 1.00 65.43 H new ATOM 0 HZ1 LYS A 9 9.299 1.676 9.742 1.00 52.41 H new ATOM 0 HZ2 LYS A 9 9.320 0.034 9.310 1.00 52.41 H new ATOM 0 HZ3 LYS A 9 10.628 1.037 8.899 1.00 52.41 H new ATOM 165 N CYS A 10 9.005 3.217 2.405 1.00 34.13 N ATOM 166 CA CYS A 10 8.899 4.429 1.601 1.00 23.31 C ATOM 167 C CYS A 10 9.384 4.180 0.176 1.00 21.54 C ATOM 168 O CYS A 10 8.643 4.340 -0.795 1.00 73.03 O ATOM 169 CB CYS A 10 9.708 5.560 2.236 1.00 1.23 C ATOM 170 SG CYS A 10 8.713 6.744 3.172 1.00 74.03 S ATOM 0 H CYS A 10 9.750 3.236 3.101 1.00 34.13 H new ATOM 0 HA CYS A 10 7.849 4.719 1.564 1.00 23.31 H new ATOM 0 HB2 CYS A 10 10.458 5.128 2.899 1.00 1.23 H new ATOM 0 HB3 CYS A 10 10.245 6.093 1.451 1.00 1.23 H new ATOM 0 HG CYS A 10 9.487 7.661 3.672 1.00 74.03 H new ATOM 176 N PRO A 11 10.657 3.780 0.045 1.00 23.21 N ATOM 177 CA PRO A 11 11.269 3.501 -1.258 1.00 21.01 C ATOM 178 C PRO A 11 10.705 2.241 -1.906 1.00 54.13 C ATOM 179 O PRO A 11 10.718 1.164 -1.310 1.00 34.31 O ATOM 180 CB PRO A 11 12.750 3.310 -0.920 1.00 52.01 C ATOM 181 CG PRO A 11 12.760 2.874 0.505 1.00 42.31 C ATOM 182 CD PRO A 11 11.597 3.568 1.159 1.00 41.02 C ATOM 0 HA PRO A 11 11.080 4.299 -1.976 1.00 21.01 H new ATOM 0 HB2 PRO A 11 13.210 2.562 -1.566 1.00 52.01 H new ATOM 0 HB3 PRO A 11 13.309 4.236 -1.055 1.00 52.01 H new ATOM 0 HG2 PRO A 11 12.662 1.791 0.582 1.00 42.31 H new ATOM 0 HG3 PRO A 11 13.698 3.145 0.989 1.00 42.31 H new ATOM 0 HD2 PRO A 11 11.156 2.957 1.947 1.00 41.02 H new ATOM 0 HD3 PRO A 11 11.897 4.511 1.617 1.00 41.02 H new ATOM 190 N LEU A 12 10.209 2.384 -3.130 1.00 42.32 N ATOM 191 CA LEU A 12 9.640 1.257 -3.861 1.00 71.21 C ATOM 192 C LEU A 12 10.367 1.041 -5.184 1.00 54.44 C ATOM 193 O LEU A 12 11.577 0.819 -5.210 1.00 4.53 O ATOM 194 CB LEU A 12 8.150 1.491 -4.117 1.00 61.12 C ATOM 195 CG LEU A 12 7.339 0.263 -4.534 1.00 13.01 C ATOM 196 CD1 LEU A 12 7.137 -0.669 -3.349 1.00 63.02 C ATOM 197 CD2 LEU A 12 5.999 0.682 -5.121 1.00 2.04 C ATOM 0 H LEU A 12 10.189 3.269 -3.637 1.00 42.32 H new ATOM 0 HA LEU A 12 9.762 0.362 -3.251 1.00 71.21 H new ATOM 0 HB2 LEU A 12 7.707 1.904 -3.211 1.00 61.12 H new ATOM 0 HB3 LEU A 12 8.050 2.249 -4.894 1.00 61.12 H new ATOM 0 HG LEU A 12 7.896 -0.274 -5.302 1.00 13.01 H new ATOM 0 HD11 LEU A 12 6.558 -1.537 -3.664 1.00 63.02 H new ATOM 0 HD12 LEU A 12 8.107 -0.996 -2.974 1.00 63.02 H new ATOM 0 HD13 LEU A 12 6.601 -0.142 -2.559 1.00 63.02 H new ATOM 0 HD21 LEU A 12 5.436 -0.205 -5.412 1.00 2.04 H new ATOM 0 HD22 LEU A 12 5.434 1.242 -4.376 1.00 2.04 H new ATOM 0 HD23 LEU A 12 6.166 1.309 -5.997 1.00 2.04 H new ATOM 209 N PHE A 13 9.621 1.112 -6.282 1.00 44.42 N ATOM 210 CA PHE A 13 10.196 0.926 -7.610 1.00 1.32 C ATOM 211 C PHE A 13 10.578 2.267 -8.229 1.00 43.51 C ATOM 212 O PHE A 13 11.696 2.749 -8.054 1.00 5.01 O ATOM 213 CB PHE A 13 9.206 0.194 -8.518 1.00 42.22 C ATOM 214 CG PHE A 13 8.987 -1.241 -8.133 1.00 74.32 C ATOM 215 CD1 PHE A 13 7.886 -1.607 -7.375 1.00 50.33 C ATOM 216 CD2 PHE A 13 9.880 -2.223 -8.528 1.00 71.24 C ATOM 217 CE1 PHE A 13 7.680 -2.925 -7.018 1.00 25.34 C ATOM 218 CE2 PHE A 13 9.679 -3.544 -8.175 1.00 70.05 C ATOM 219 CZ PHE A 13 8.578 -3.895 -7.418 1.00 4.25 C ATOM 0 H PHE A 13 8.618 1.297 -6.279 1.00 44.42 H new ATOM 0 HA PHE A 13 11.099 0.323 -7.508 1.00 1.32 H new ATOM 0 HB2 PHE A 13 8.250 0.717 -8.496 1.00 42.22 H new ATOM 0 HB3 PHE A 13 9.569 0.235 -9.545 1.00 42.22 H new ATOM 0 HD1 PHE A 13 7.181 -0.852 -7.060 1.00 50.33 H new ATOM 0 HD2 PHE A 13 10.743 -1.954 -9.119 1.00 71.24 H new ATOM 0 HE1 PHE A 13 6.818 -3.197 -6.427 1.00 25.34 H new ATOM 0 HE2 PHE A 13 10.382 -4.301 -8.491 1.00 70.05 H new ATOM 0 HZ PHE A 13 8.420 -4.926 -7.139 1.00 4.25 H new ATOM 229 N GLY A 14 9.639 2.865 -8.957 1.00 13.22 N ATOM 230 CA GLY A 14 9.897 4.144 -9.592 1.00 74.24 C ATOM 231 C GLY A 14 8.885 5.202 -9.197 1.00 64.40 C ATOM 232 O GLY A 14 8.938 6.334 -9.678 1.00 62.30 O ATOM 0 H GLY A 14 8.706 2.487 -9.118 1.00 13.22 H new ATOM 0 HA2 GLY A 14 10.897 4.484 -9.324 1.00 74.24 H new ATOM 0 HA3 GLY A 14 9.883 4.018 -10.675 1.00 74.24 H new ATOM 236 N LYS A 15 7.958 4.833 -8.320 1.00 34.42 N ATOM 237 CA LYS A 15 6.929 5.757 -7.859 1.00 54.13 C ATOM 238 C LYS A 15 7.379 6.491 -6.600 1.00 44.22 C ATOM 239 O LYS A 15 8.450 7.099 -6.574 1.00 21.34 O ATOM 240 CB LYS A 15 5.624 5.005 -7.584 1.00 24.04 C ATOM 241 CG LYS A 15 5.232 4.041 -8.690 1.00 4.42 C ATOM 242 CD LYS A 15 5.804 2.654 -8.451 1.00 5.35 C ATOM 243 CE LYS A 15 4.934 1.576 -9.077 1.00 23.21 C ATOM 244 NZ LYS A 15 5.294 1.331 -10.501 1.00 63.50 N1+ ATOM 0 H LYS A 15 7.898 3.899 -7.914 1.00 34.42 H new ATOM 0 HA LYS A 15 6.759 6.492 -8.646 1.00 54.13 H new ATOM 0 HB2 LYS A 15 5.723 4.452 -6.650 1.00 24.04 H new ATOM 0 HB3 LYS A 15 4.821 5.728 -7.442 1.00 24.04 H new ATOM 0 HG2 LYS A 15 4.145 3.981 -8.753 1.00 4.42 H new ATOM 0 HG3 LYS A 15 5.587 4.421 -9.648 1.00 4.42 H new ATOM 0 HD2 LYS A 15 6.810 2.598 -8.867 1.00 5.35 H new ATOM 0 HD3 LYS A 15 5.892 2.475 -7.379 1.00 5.35 H new ATOM 0 HE2 LYS A 15 5.039 0.650 -8.511 1.00 23.21 H new ATOM 0 HE3 LYS A 15 3.887 1.872 -9.013 1.00 23.21 H new ATOM 0 HZ1 LYS A 15 4.678 0.590 -10.892 1.00 63.50 H new ATOM 0 HZ2 LYS A 15 5.169 2.208 -11.046 1.00 63.50 H new ATOM 0 HZ3 LYS A 15 6.286 1.024 -10.560 1.00 63.50 H new ATOM 258 N GLY A 16 6.557 6.430 -5.557 1.00 64.22 N ATOM 259 CA GLY A 16 6.890 7.092 -4.310 1.00 44.41 C ATOM 260 C GLY A 16 6.938 6.131 -3.138 1.00 41.43 C ATOM 261 O GLY A 16 7.743 6.298 -2.223 1.00 21.44 O ATOM 0 H GLY A 16 5.666 5.934 -5.554 1.00 64.22 H new ATOM 0 HA2 GLY A 16 7.857 7.585 -4.411 1.00 44.41 H new ATOM 0 HA3 GLY A 16 6.154 7.870 -4.108 1.00 44.41 H new ATOM 265 N GLY A 17 6.072 5.123 -3.166 1.00 3.22 N ATOM 266 CA GLY A 17 6.035 4.148 -2.092 1.00 31.32 C ATOM 267 C GLY A 17 5.894 4.793 -0.728 1.00 13.50 C ATOM 268 O GLY A 17 5.729 4.104 0.279 1.00 62.13 O ATOM 0 H GLY A 17 5.396 4.964 -3.913 1.00 3.22 H new ATOM 0 HA2 GLY A 17 5.202 3.464 -2.255 1.00 31.32 H new ATOM 0 HA3 GLY A 17 6.947 3.551 -2.116 1.00 31.32 H new TER 272 GLY A 17