USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 154 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 VAL N :NH3+ 173:sc= -0.453 (180deg=-0.518) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 170:sc= -0.0245 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.234 K(o=-0.23,f=-1.6!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 75:sc= -0.319 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.013 -1.789 -1.875 1.00 1.00 N ATOM 2 CA VAL A 1 2.397 -2.085 -1.526 1.00 64.33 C ATOM 3 C VAL A 1 3.223 -0.808 -1.419 1.00 15.13 C ATOM 4 O VAL A 1 2.880 0.216 -2.009 1.00 61.15 O ATOM 5 CB VAL A 1 3.050 -3.019 -2.563 1.00 32.10 C ATOM 6 CG1 VAL A 1 2.419 -4.402 -2.508 1.00 53.12 C ATOM 7 CG2 VAL A 1 2.935 -2.427 -3.959 1.00 43.34 C ATOM 0 H1 VAL A 1 0.503 -2.677 -2.057 1.00 1.00 H new ATOM 0 H2 VAL A 1 0.557 -1.283 -1.089 1.00 1.00 H new ATOM 0 H3 VAL A 1 0.990 -1.195 -2.728 1.00 1.00 H new ATOM 0 HA VAL A 1 2.378 -2.585 -0.557 1.00 64.33 H new ATOM 0 HB VAL A 1 4.108 -3.119 -2.321 1.00 32.10 H new ATOM 0 HG11 VAL A 1 2.893 -5.048 -3.247 1.00 53.12 H new ATOM 0 HG12 VAL A 1 2.558 -4.826 -1.514 1.00 53.12 H new ATOM 0 HG13 VAL A 1 1.353 -4.325 -2.724 1.00 53.12 H new ATOM 0 HG21 VAL A 1 3.401 -3.100 -4.679 1.00 43.34 H new ATOM 0 HG22 VAL A 1 1.883 -2.296 -4.213 1.00 43.34 H new ATOM 0 HG23 VAL A 1 3.438 -1.460 -3.987 1.00 43.34 H new ATOM 17 N ALA A 2 4.312 -0.876 -0.661 1.00 0.23 N ATOM 18 CA ALA A 2 5.188 0.275 -0.478 1.00 21.45 C ATOM 19 C ALA A 2 6.600 -0.027 -0.969 1.00 52.41 C ATOM 20 O ALA A 2 7.268 0.839 -1.535 1.00 60.31 O ATOM 21 CB ALA A 2 5.214 0.690 0.986 1.00 42.52 C ATOM 0 H ALA A 2 4.609 -1.716 -0.164 1.00 0.23 H new ATOM 0 HA ALA A 2 4.793 1.100 -1.072 1.00 21.45 H new ATOM 0 HB1 ALA A 2 5.872 1.550 1.109 1.00 42.52 H new ATOM 0 HB2 ALA A 2 4.207 0.955 1.307 1.00 42.52 H new ATOM 0 HB3 ALA A 2 5.582 -0.138 1.592 1.00 42.52 H new ATOM 27 N ARG A 3 7.048 -1.258 -0.749 1.00 30.24 N ATOM 28 CA ARG A 3 8.382 -1.672 -1.168 1.00 35.43 C ATOM 29 C ARG A 3 8.597 -1.391 -2.652 1.00 32.11 C ATOM 30 O ARG A 3 9.723 -1.168 -3.095 1.00 33.20 O ATOM 31 CB ARG A 3 8.589 -3.161 -0.885 1.00 33.54 C ATOM 32 CG ARG A 3 7.464 -4.042 -1.404 1.00 63.42 C ATOM 33 CD ARG A 3 7.933 -5.473 -1.623 1.00 13.53 C ATOM 34 NE ARG A 3 6.873 -6.442 -1.359 1.00 12.03 N ATOM 35 CZ ARG A 3 5.884 -6.700 -2.208 1.00 3.41 C ATOM 36 NH1 ARG A 3 5.821 -6.063 -3.369 1.00 60.44 N ATOM 37 NH2 ARG A 3 4.957 -7.596 -1.896 1.00 52.21 N ATOM 0 H ARG A 3 6.507 -1.987 -0.283 1.00 30.24 H new ATOM 0 HA ARG A 3 9.110 -1.096 -0.597 1.00 35.43 H new ATOM 0 HB2 ARG A 3 9.528 -3.481 -1.337 1.00 33.54 H new ATOM 0 HB3 ARG A 3 8.687 -3.308 0.191 1.00 33.54 H new ATOM 0 HG2 ARG A 3 6.637 -4.034 -0.694 1.00 63.42 H new ATOM 0 HG3 ARG A 3 7.084 -3.635 -2.341 1.00 63.42 H new ATOM 0 HD2 ARG A 3 8.281 -5.587 -2.649 1.00 13.53 H new ATOM 0 HD3 ARG A 3 8.783 -5.679 -0.973 1.00 13.53 H new ATOM 0 HE ARG A 3 6.893 -6.949 -0.474 1.00 12.03 H new ATOM 0 HH11 ARG A 3 6.532 -5.374 -3.612 1.00 60.44 H new ATOM 0 HH12 ARG A 3 5.061 -6.262 -4.020 1.00 60.44 H new ATOM 0 HH21 ARG A 3 5.003 -8.088 -1.004 1.00 52.21 H new ATOM 0 HH22 ARG A 3 4.198 -7.793 -2.549 1.00 52.21 H new ATOM 51 N GLY A 4 7.508 -1.404 -3.416 1.00 4.24 N ATOM 52 CA GLY A 4 7.600 -1.149 -4.841 1.00 74.44 C ATOM 53 C GLY A 4 7.070 0.219 -5.221 1.00 41.22 C ATOM 54 O GLY A 4 7.400 0.747 -6.283 1.00 64.22 O ATOM 0 H GLY A 4 6.565 -1.587 -3.073 1.00 4.24 H new ATOM 0 HA2 GLY A 4 8.640 -1.232 -5.155 1.00 74.44 H new ATOM 0 HA3 GLY A 4 7.042 -1.914 -5.381 1.00 74.44 H new ATOM 58 N TRP A 5 6.246 0.794 -4.353 1.00 54.24 N ATOM 59 CA TRP A 5 5.668 2.110 -4.605 1.00 33.43 C ATOM 60 C TRP A 5 6.648 3.216 -4.229 1.00 33.51 C ATOM 61 O TRP A 5 6.539 4.343 -4.708 1.00 42.33 O ATOM 62 CB TRP A 5 4.366 2.276 -3.819 1.00 50.01 C ATOM 63 CG TRP A 5 3.433 3.283 -4.421 1.00 62.34 C ATOM 64 CD1 TRP A 5 2.399 3.032 -5.278 1.00 0.45 C ATOM 65 CD2 TRP A 5 3.451 4.699 -4.214 1.00 44.33 C ATOM 66 NE1 TRP A 5 1.773 4.208 -5.615 1.00 42.22 N ATOM 67 CE2 TRP A 5 2.399 5.245 -4.975 1.00 42.14 C ATOM 68 CE3 TRP A 5 4.253 5.559 -3.459 1.00 15.54 C ATOM 69 CZ2 TRP A 5 2.131 6.611 -5.002 1.00 12.02 C ATOM 70 CZ3 TRP A 5 3.985 6.915 -3.486 1.00 70.11 C ATOM 71 CH2 TRP A 5 2.931 7.430 -4.253 1.00 1.04 C ATOM 0 H TRP A 5 5.963 0.371 -3.469 1.00 54.24 H new ATOM 0 HA TRP A 5 5.454 2.188 -5.671 1.00 33.43 H new ATOM 0 HB2 TRP A 5 3.860 1.312 -3.760 1.00 50.01 H new ATOM 0 HB3 TRP A 5 4.602 2.575 -2.798 1.00 50.01 H new ATOM 0 HD1 TRP A 5 2.115 2.054 -5.637 1.00 0.45 H new ATOM 0 HE1 TRP A 5 0.972 4.295 -6.240 1.00 42.22 H new ATOM 0 HE3 TRP A 5 5.068 5.171 -2.865 1.00 15.54 H new ATOM 0 HZ2 TRP A 5 1.320 7.010 -5.593 1.00 12.02 H new ATOM 0 HZ3 TRP A 5 4.598 7.589 -2.906 1.00 70.11 H new ATOM 0 HH2 TRP A 5 2.747 8.494 -4.253 1.00 1.04 H new ATOM 82 N GLY A 6 7.605 2.885 -3.368 1.00 23.33 N ATOM 83 CA GLY A 6 8.591 3.862 -2.943 1.00 34.33 C ATOM 84 C GLY A 6 9.824 3.862 -3.824 1.00 0.32 C ATOM 85 O GLY A 6 10.879 4.358 -3.427 1.00 33.25 O ATOM 0 H GLY A 6 7.715 1.958 -2.957 1.00 23.33 H new ATOM 0 HA2 GLY A 6 8.142 4.855 -2.952 1.00 34.33 H new ATOM 0 HA3 GLY A 6 8.884 3.654 -1.914 1.00 34.33 H new ATOM 89 N ARG A 7 9.693 3.304 -5.023 1.00 10.21 N ATOM 90 CA ARG A 7 10.807 3.240 -5.961 1.00 72.34 C ATOM 91 C ARG A 7 10.464 3.960 -7.262 1.00 71.43 C ATOM 92 O ARG A 7 11.264 4.736 -7.785 1.00 22.30 O ATOM 93 CB ARG A 7 11.172 1.783 -6.253 1.00 50.00 C ATOM 94 CG ARG A 7 12.108 1.615 -7.439 1.00 11.51 C ATOM 95 CD ARG A 7 13.129 0.516 -7.192 1.00 1.24 C ATOM 96 NE ARG A 7 14.481 1.048 -7.043 1.00 41.43 N ATOM 97 CZ ARG A 7 15.238 1.428 -8.067 1.00 71.30 C ATOM 98 NH1 ARG A 7 14.777 1.334 -9.307 1.00 2.33 N ATOM 99 NH2 ARG A 7 16.458 1.902 -7.852 1.00 2.15 N ATOM 0 H ARG A 7 8.827 2.890 -5.368 1.00 10.21 H new ATOM 0 HA ARG A 7 11.663 3.738 -5.505 1.00 72.34 H new ATOM 0 HB2 ARG A 7 11.639 1.350 -5.368 1.00 50.00 H new ATOM 0 HB3 ARG A 7 10.258 1.219 -6.439 1.00 50.00 H new ATOM 0 HG2 ARG A 7 11.528 1.380 -8.331 1.00 11.51 H new ATOM 0 HG3 ARG A 7 12.624 2.555 -7.633 1.00 11.51 H new ATOM 0 HD2 ARG A 7 12.856 -0.037 -6.293 1.00 1.24 H new ATOM 0 HD3 ARG A 7 13.107 -0.192 -8.021 1.00 1.24 H new ATOM 0 HE ARG A 7 14.865 1.132 -6.102 1.00 41.43 H new ATOM 0 HH11 ARG A 7 13.840 0.969 -9.476 1.00 2.33 H new ATOM 0 HH12 ARG A 7 15.360 1.626 -10.091 1.00 2.33 H new ATOM 0 HH21 ARG A 7 16.816 1.975 -6.900 1.00 2.15 H new ATOM 0 HH22 ARG A 7 17.038 2.193 -8.639 1.00 2.15 H new ATOM 113 N LYS A 8 9.269 3.697 -7.781 1.00 21.42 N ATOM 114 CA LYS A 8 8.818 4.319 -9.020 1.00 65.21 C ATOM 115 C LYS A 8 8.981 5.834 -8.958 1.00 40.24 C ATOM 116 O LYS A 8 9.913 6.392 -9.539 1.00 2.02 O ATOM 117 CB LYS A 8 7.355 3.963 -9.291 1.00 31.22 C ATOM 118 CG LYS A 8 7.180 2.798 -10.250 1.00 54.42 C ATOM 119 CD LYS A 8 5.893 2.922 -11.048 1.00 55.32 C ATOM 120 CE LYS A 8 6.154 2.841 -12.544 1.00 43.13 C ATOM 121 NZ LYS A 8 5.052 3.455 -13.334 1.00 54.35 N ATOM 0 H LYS A 8 8.595 3.056 -7.362 1.00 21.42 H new ATOM 0 HA LYS A 8 9.434 3.938 -9.834 1.00 65.21 H new ATOM 0 HB2 LYS A 8 6.868 3.721 -8.346 1.00 31.22 H new ATOM 0 HB3 LYS A 8 6.846 4.837 -9.698 1.00 31.22 H new ATOM 0 HG2 LYS A 8 8.029 2.756 -10.932 1.00 54.42 H new ATOM 0 HG3 LYS A 8 7.174 1.863 -9.690 1.00 54.42 H new ATOM 0 HD2 LYS A 8 5.204 2.130 -10.755 1.00 55.32 H new ATOM 0 HD3 LYS A 8 5.408 3.869 -10.813 1.00 55.32 H new ATOM 0 HE2 LYS A 8 7.092 3.345 -12.777 1.00 43.13 H new ATOM 0 HE3 LYS A 8 6.272 1.797 -12.836 1.00 43.13 H new ATOM 0 HZ1 LYS A 8 5.268 3.379 -14.348 1.00 54.35 H new ATOM 0 HZ2 LYS A 8 4.161 2.958 -13.132 1.00 54.35 H new ATOM 0 HZ3 LYS A 8 4.956 4.457 -13.074 1.00 54.35 H new ATOM 135 N CYS A 9 8.070 6.494 -8.251 1.00 64.14 N ATOM 136 CA CYS A 9 8.114 7.945 -8.113 1.00 54.45 C ATOM 137 C CYS A 9 9.370 8.383 -7.368 1.00 10.51 C ATOM 138 O CYS A 9 9.620 7.981 -6.232 1.00 34.44 O ATOM 139 CB CYS A 9 6.869 8.446 -7.379 1.00 22.13 C ATOM 140 SG CYS A 9 5.412 8.626 -8.433 1.00 53.25 S ATOM 0 H CYS A 9 7.292 6.047 -7.765 1.00 64.14 H new ATOM 0 HA CYS A 9 8.137 8.380 -9.112 1.00 54.45 H new ATOM 0 HB2 CYS A 9 6.635 7.755 -6.569 1.00 22.13 H new ATOM 0 HB3 CYS A 9 7.094 9.409 -6.921 1.00 22.13 H new ATOM 0 HG CYS A 9 4.366 8.845 -7.693 1.00 53.25 H new ATOM 146 N PRO A 10 10.182 9.227 -8.022 1.00 1.55 N ATOM 147 CA PRO A 10 11.427 9.738 -7.440 1.00 22.20 C ATOM 148 C PRO A 10 11.175 10.712 -6.294 1.00 42.35 C ATOM 149 O PRO A 10 11.735 10.566 -5.207 1.00 41.20 O ATOM 150 CB PRO A 10 12.099 10.455 -8.614 1.00 23.43 C ATOM 151 CG PRO A 10 10.978 10.835 -9.518 1.00 12.15 C ATOM 152 CD PRO A 10 9.947 9.749 -9.378 1.00 62.05 C ATOM 0 HA PRO A 10 12.032 8.941 -7.007 1.00 22.20 H new ATOM 0 HB2 PRO A 10 12.651 11.333 -8.278 1.00 23.43 H new ATOM 0 HB3 PRO A 10 12.812 9.804 -9.120 1.00 23.43 H new ATOM 0 HG2 PRO A 10 10.564 11.804 -9.240 1.00 12.15 H new ATOM 0 HG3 PRO A 10 11.320 10.918 -10.550 1.00 12.15 H new ATOM 0 HD2 PRO A 10 8.935 10.139 -9.488 1.00 62.05 H new ATOM 0 HD3 PRO A 10 10.074 8.974 -10.134 1.00 62.05 H new ATOM 160 N LEU A 11 10.330 11.706 -6.544 1.00 73.15 N ATOM 161 CA LEU A 11 10.003 12.705 -5.533 1.00 52.11 C ATOM 162 C LEU A 11 8.629 12.437 -4.927 1.00 0.11 C ATOM 163 O LEU A 11 8.267 13.016 -3.902 1.00 64.21 O ATOM 164 CB LEU A 11 10.039 14.107 -6.143 1.00 1.51 C ATOM 165 CG LEU A 11 8.691 14.687 -6.574 1.00 3.14 C ATOM 166 CD1 LEU A 11 8.838 16.152 -6.956 1.00 33.14 C ATOM 167 CD2 LEU A 11 8.112 13.887 -7.732 1.00 3.44 C ATOM 0 H LEU A 11 9.859 11.842 -7.438 1.00 73.15 H new ATOM 0 HA LEU A 11 10.748 12.641 -4.740 1.00 52.11 H new ATOM 0 HB2 LEU A 11 10.489 14.785 -5.418 1.00 1.51 H new ATOM 0 HB3 LEU A 11 10.697 14.087 -7.011 1.00 1.51 H new ATOM 0 HG LEU A 11 8.002 14.620 -5.732 1.00 3.14 H new ATOM 0 HD11 LEU A 11 7.869 16.548 -7.260 1.00 33.14 H new ATOM 0 HD12 LEU A 11 9.208 16.716 -6.100 1.00 33.14 H new ATOM 0 HD13 LEU A 11 9.543 16.244 -7.783 1.00 33.14 H new ATOM 0 HD21 LEU A 11 7.153 14.314 -8.025 1.00 3.44 H new ATOM 0 HD22 LEU A 11 8.799 13.922 -8.578 1.00 3.44 H new ATOM 0 HD23 LEU A 11 7.969 12.851 -7.423 1.00 3.44 H new ATOM 179 N PHE A 12 7.868 11.555 -5.566 1.00 21.42 N ATOM 180 CA PHE A 12 6.534 11.208 -5.089 1.00 41.41 C ATOM 181 C PHE A 12 6.505 9.785 -4.539 1.00 43.33 C ATOM 182 O PHE A 12 5.463 9.297 -4.105 1.00 60.33 O ATOM 183 CB PHE A 12 5.513 11.351 -6.219 1.00 55.41 C ATOM 184 CG PHE A 12 4.659 12.582 -6.104 1.00 4.22 C ATOM 185 CD1 PHE A 12 5.179 13.755 -5.580 1.00 42.05 C ATOM 186 CD2 PHE A 12 3.337 12.566 -6.518 1.00 43.03 C ATOM 187 CE1 PHE A 12 4.397 14.890 -5.473 1.00 71.53 C ATOM 188 CE2 PHE A 12 2.550 13.697 -6.414 1.00 5.40 C ATOM 189 CZ PHE A 12 3.080 14.860 -5.890 1.00 5.23 C ATOM 0 H PHE A 12 8.152 11.067 -6.416 1.00 21.42 H new ATOM 0 HA PHE A 12 6.274 11.895 -4.284 1.00 41.41 H new ATOM 0 HB2 PHE A 12 6.040 11.372 -7.173 1.00 55.41 H new ATOM 0 HB3 PHE A 12 4.869 10.472 -6.229 1.00 55.41 H new ATOM 0 HD1 PHE A 12 6.207 13.783 -5.251 1.00 42.05 H new ATOM 0 HD2 PHE A 12 2.917 11.659 -6.927 1.00 43.03 H new ATOM 0 HE1 PHE A 12 4.815 15.798 -5.064 1.00 71.53 H new ATOM 0 HE2 PHE A 12 1.521 13.672 -6.742 1.00 5.40 H new ATOM 0 HZ PHE A 12 2.466 15.745 -5.806 1.00 5.23 H new ATOM 199 N GLY A 13 7.659 9.125 -4.562 1.00 62.10 N ATOM 200 CA GLY A 13 7.745 7.764 -4.064 1.00 41.43 C ATOM 201 C GLY A 13 7.125 7.610 -2.690 1.00 34.50 C ATOM 202 O GLY A 13 6.724 6.512 -2.301 1.00 54.32 O ATOM 0 H GLY A 13 8.535 9.508 -4.916 1.00 62.10 H new ATOM 0 HA2 GLY A 13 7.245 7.093 -4.762 1.00 41.43 H new ATOM 0 HA3 GLY A 13 8.791 7.461 -4.023 1.00 41.43 H new ATOM 206 N LYS A 14 7.046 8.711 -1.951 1.00 21.34 N ATOM 207 CA LYS A 14 6.471 8.694 -0.611 1.00 33.11 C ATOM 208 C LYS A 14 5.309 9.676 -0.506 1.00 14.24 C ATOM 209 O LYS A 14 5.487 10.821 -0.091 1.00 32.41 O ATOM 210 CB LYS A 14 7.539 9.038 0.430 1.00 71.24 C ATOM 211 CG LYS A 14 8.406 10.223 0.042 1.00 12.34 C ATOM 212 CD LYS A 14 9.262 10.692 1.207 1.00 13.31 C ATOM 213 CE LYS A 14 10.740 10.448 0.946 1.00 21.12 C ATOM 214 NZ LYS A 14 11.603 11.369 1.737 1.00 35.23 N ATOM 0 H LYS A 14 7.373 9.627 -2.258 1.00 21.34 H new ATOM 0 HA LYS A 14 6.094 7.690 -0.417 1.00 33.11 H new ATOM 0 HB2 LYS A 14 7.052 9.251 1.382 1.00 71.24 H new ATOM 0 HB3 LYS A 14 8.176 8.168 0.586 1.00 71.24 H new ATOM 0 HG2 LYS A 14 9.048 9.947 -0.795 1.00 12.34 H new ATOM 0 HG3 LYS A 14 7.773 11.042 -0.299 1.00 12.34 H new ATOM 0 HD2 LYS A 14 9.093 11.755 1.380 1.00 13.31 H new ATOM 0 HD3 LYS A 14 8.961 10.169 2.115 1.00 13.31 H new ATOM 0 HE2 LYS A 14 10.987 9.416 1.195 1.00 21.12 H new ATOM 0 HE3 LYS A 14 10.948 10.578 -0.116 1.00 21.12 H new ATOM 0 HZ1 LYS A 14 12.603 11.171 1.531 1.00 35.23 H new ATOM 0 HZ2 LYS A 14 11.386 12.353 1.482 1.00 35.23 H new ATOM 0 HZ3 LYS A 14 11.424 11.227 2.752 1.00 35.23 H new ATOM 228 N ASN A 15 4.118 9.220 -0.883 1.00 3.43 N ATOM 229 CA ASN A 15 2.927 10.060 -0.829 1.00 73.55 C ATOM 230 C ASN A 15 2.795 10.731 0.534 1.00 51.51 C ATOM 231 O ASN A 15 2.229 11.819 0.651 1.00 72.42 O ATOM 232 CB ASN A 15 1.677 9.226 -1.123 1.00 4.32 C ATOM 233 CG ASN A 15 0.783 9.871 -2.164 1.00 45.52 C ATOM 234 OD1 ASN A 15 0.887 11.069 -2.431 1.00 34.11 O ATOM 235 ND2 ASN A 15 -0.100 9.078 -2.758 1.00 54.22 N ATOM 0 H ASN A 15 3.953 8.275 -1.229 1.00 3.43 H new ATOM 0 HA ASN A 15 3.025 10.837 -1.587 1.00 73.55 H new ATOM 0 HB2 ASN A 15 1.977 8.237 -1.468 1.00 4.32 H new ATOM 0 HB3 ASN A 15 1.113 9.084 -0.201 1.00 4.32 H new ATOM 0 HD21 ASN A 15 -0.728 9.455 -3.468 1.00 54.22 H new ATOM 0 HD22 ASN A 15 -0.151 8.091 -2.505 1.00 54.22 H new ATOM 242 N LYS A 16 3.322 10.077 1.563 1.00 2.22 N ATOM 243 CA LYS A 16 3.266 10.610 2.919 1.00 3.51 C ATOM 244 C LYS A 16 3.643 12.088 2.938 1.00 10.44 C ATOM 245 O LYS A 16 3.048 12.881 3.669 1.00 71.14 O ATOM 246 CB LYS A 16 4.203 9.823 3.838 1.00 34.50 C ATOM 247 CG LYS A 16 5.674 10.009 3.512 1.00 42.34 C ATOM 248 CD LYS A 16 6.480 8.762 3.835 1.00 74.14 C ATOM 249 CE LYS A 16 6.688 8.606 5.333 1.00 21.51 C ATOM 250 NZ LYS A 16 5.992 7.402 5.867 1.00 0.33 N ATOM 0 H LYS A 16 3.793 9.176 1.484 1.00 2.22 H new ATOM 0 HA LYS A 16 2.243 10.508 3.280 1.00 3.51 H new ATOM 0 HB2 LYS A 16 4.027 10.128 4.869 1.00 34.50 H new ATOM 0 HB3 LYS A 16 3.956 8.763 3.773 1.00 34.50 H new ATOM 0 HG2 LYS A 16 5.785 10.251 2.455 1.00 42.34 H new ATOM 0 HG3 LYS A 16 6.068 10.854 4.076 1.00 42.34 H new ATOM 0 HD2 LYS A 16 5.966 7.884 3.445 1.00 74.14 H new ATOM 0 HD3 LYS A 16 7.447 8.813 3.336 1.00 74.14 H new ATOM 0 HE2 LYS A 16 7.755 8.533 5.546 1.00 21.51 H new ATOM 0 HE3 LYS A 16 6.320 9.495 5.845 1.00 21.51 H new ATOM 0 HZ1 LYS A 16 6.158 7.331 6.891 1.00 0.33 H new ATOM 0 HZ2 LYS A 16 4.971 7.483 5.686 1.00 0.33 H new ATOM 0 HZ3 LYS A 16 6.361 6.551 5.397 1.00 0.33 H new ATOM 264 N SER A 17 4.634 12.453 2.130 1.00 34.35 N ATOM 265 CA SER A 17 5.091 13.835 2.057 1.00 52.41 C ATOM 266 C SER A 17 3.914 14.788 1.868 1.00 33.54 C ATOM 267 O SER A 17 3.641 15.632 2.722 1.00 21.42 O ATOM 268 CB SER A 17 6.087 14.005 0.908 1.00 23.25 C ATOM 269 OG SER A 17 7.011 12.931 0.872 1.00 72.40 O ATOM 0 H SER A 17 5.135 11.810 1.517 1.00 34.35 H new ATOM 0 HA SER A 17 5.586 14.078 2.997 1.00 52.41 H new ATOM 0 HB2 SER A 17 5.549 14.058 -0.039 1.00 23.25 H new ATOM 0 HB3 SER A 17 6.623 14.947 1.024 1.00 23.25 H new ATOM 0 HG SER A 17 6.571 12.133 0.512 1.00 72.40 H new ATOM 275 N ARG A 18 3.220 14.645 0.744 1.00 34.11 N ATOM 276 CA ARG A 18 2.072 15.492 0.442 1.00 44.33 C ATOM 277 C ARG A 18 2.436 16.968 0.576 1.00 1.14 C ATOM 278 O ARG A 18 1.559 17.829 0.655 1.00 24.33 O ATOM 279 CB ARG A 18 0.905 15.157 1.371 1.00 34.11 C ATOM 280 CG ARG A 18 -0.449 15.579 0.825 1.00 54.42 C ATOM 281 CD ARG A 18 -1.449 15.828 1.944 1.00 62.43 C ATOM 282 NE ARG A 18 -1.226 17.112 2.601 1.00 11.44 N ATOM 283 CZ ARG A 18 -2.008 17.591 3.563 1.00 24.00 C ATOM 284 NH1 ARG A 18 -3.057 16.895 3.977 1.00 31.50 N ATOM 285 NH2 ARG A 18 -1.740 18.768 4.113 1.00 44.50 N ATOM 0 H ARG A 18 3.432 13.951 0.027 1.00 34.11 H new ATOM 0 HA ARG A 18 1.772 15.301 -0.588 1.00 44.33 H new ATOM 0 HB2 ARG A 18 0.894 14.083 1.554 1.00 34.11 H new ATOM 0 HB3 ARG A 18 1.067 15.643 2.333 1.00 34.11 H new ATOM 0 HG2 ARG A 18 -0.336 16.484 0.229 1.00 54.42 H new ATOM 0 HG3 ARG A 18 -0.831 14.805 0.160 1.00 54.42 H new ATOM 0 HD2 ARG A 18 -2.461 15.799 1.539 1.00 62.43 H new ATOM 0 HD3 ARG A 18 -1.377 15.027 2.680 1.00 62.43 H new ATOM 0 HE ARG A 18 -0.426 17.672 2.306 1.00 11.44 H new ATOM 0 HH11 ARG A 18 -3.266 15.989 3.557 1.00 31.50 H new ATOM 0 HH12 ARG A 18 -3.655 17.265 4.715 1.00 31.50 H new ATOM 0 HH21 ARG A 18 -0.933 19.306 3.798 1.00 44.50 H new ATOM 0 HH22 ARG A 18 -2.341 19.135 4.851 1.00 44.50 H new TER 299 ARG A 18