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+ -163:sc= -0.0512 (180deg=-0.633) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -3.53! K(o=-3.5!,f=-1) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -150:sc= -0.768 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 2.328 0.357 0.367 1.00 40.31 N ATOM 2 CA VAL A 1 2.809 0.004 -0.963 1.00 74.34 C ATOM 3 C VAL A 1 3.892 0.969 -1.431 1.00 11.10 C ATOM 4 O VAL A 1 3.597 2.025 -1.989 1.00 43.34 O ATOM 5 CB VAL A 1 1.662 -0.001 -1.992 1.00 12.04 C ATOM 6 CG1 VAL A 1 2.165 -0.463 -3.351 1.00 11.13 C ATOM 7 CG2 VAL A 1 0.518 -0.881 -1.510 1.00 24.12 C ATOM 0 H1 VAL A 1 1.819 -0.452 0.778 1.00 40.31 H new ATOM 0 H2 VAL A 1 3.136 0.603 0.974 1.00 40.31 H new ATOM 0 H3 VAL A 1 1.685 1.172 0.299 1.00 40.31 H new ATOM 0 HA VAL A 1 3.228 -1.000 -0.891 1.00 74.34 H new ATOM 0 HB VAL A 1 1.287 1.017 -2.097 1.00 12.04 H new ATOM 0 HG11 VAL A 1 1.341 -0.460 -4.064 1.00 11.13 H new ATOM 0 HG12 VAL A 1 2.948 0.212 -3.698 1.00 11.13 H new ATOM 0 HG13 VAL A 1 2.568 -1.472 -3.266 1.00 11.13 H new ATOM 0 HG21 VAL A 1 -0.283 -0.873 -2.249 1.00 24.12 H new ATOM 0 HG22 VAL A 1 0.876 -1.901 -1.374 1.00 24.12 H new ATOM 0 HG23 VAL A 1 0.141 -0.500 -0.561 1.00 24.12 H new ATOM 17 N ALA A 2 5.147 0.599 -1.199 1.00 60.32 N ATOM 18 CA ALA A 2 6.275 1.431 -1.599 1.00 22.50 C ATOM 19 C ALA A 2 7.185 0.690 -2.573 1.00 4.01 C ATOM 20 O ALA A 2 7.733 1.286 -3.500 1.00 64.14 O ATOM 21 CB ALA A 2 7.061 1.878 -0.375 1.00 60.32 C ATOM 0 H ALA A 2 5.408 -0.272 -0.736 1.00 60.32 H new ATOM 0 HA ALA A 2 5.883 2.312 -2.107 1.00 22.50 H new ATOM 0 HB1 ALA A 2 7.901 2.499 -0.688 1.00 60.32 H new ATOM 0 HB2 ALA A 2 6.411 2.453 0.285 1.00 60.32 H new ATOM 0 HB3 ALA A 2 7.435 1.003 0.157 1.00 60.32 H new ATOM 27 N ARG A 3 7.343 -0.612 -2.356 1.00 14.44 N ATOM 28 CA ARG A 3 8.188 -1.433 -3.213 1.00 43.25 C ATOM 29 C ARG A 3 7.789 -1.279 -4.678 1.00 42.12 C ATOM 30 O ARG A 3 8.615 -1.433 -5.577 1.00 3.42 O ATOM 31 CB ARG A 3 8.096 -2.903 -2.800 1.00 53.24 C ATOM 32 CG ARG A 3 6.738 -3.528 -3.074 1.00 73.12 C ATOM 33 CD ARG A 3 6.443 -4.666 -2.109 1.00 44.31 C ATOM 34 NE ARG A 3 5.009 -4.875 -1.931 1.00 60.20 N ATOM 35 CZ ARG A 3 4.254 -4.140 -1.123 1.00 13.04 C ATOM 36 NH1 ARG A 3 4.793 -3.152 -0.422 1.00 24.20 N ATOM 37 NH2 ARG A 3 2.955 -4.392 -1.014 1.00 45.02 N ATOM 0 H ARG A 3 6.896 -1.121 -1.593 1.00 14.44 H new ATOM 0 HA ARG A 3 9.218 -1.094 -3.097 1.00 43.25 H new ATOM 0 HB2 ARG A 3 8.861 -3.469 -3.331 1.00 53.24 H new ATOM 0 HB3 ARG A 3 8.318 -2.987 -1.736 1.00 53.24 H new ATOM 0 HG2 ARG A 3 5.962 -2.767 -2.989 1.00 73.12 H new ATOM 0 HG3 ARG A 3 6.708 -3.901 -4.098 1.00 73.12 H new ATOM 0 HD2 ARG A 3 6.900 -5.583 -2.480 1.00 44.31 H new ATOM 0 HD3 ARG A 3 6.900 -4.450 -1.143 1.00 44.31 H new ATOM 0 HE ARG A 3 4.563 -5.627 -2.456 1.00 60.20 H new ATOM 0 HH11 ARG A 3 5.790 -2.955 -0.503 1.00 24.20 H new ATOM 0 HH12 ARG A 3 4.210 -2.589 0.198 1.00 24.20 H new ATOM 0 HH21 ARG A 3 2.536 -5.151 -1.551 1.00 45.02 H new ATOM 0 HH22 ARG A 3 2.376 -3.827 -0.393 1.00 45.02 H new ATOM 51 N GLY A 4 6.516 -0.975 -4.911 1.00 12.33 N ATOM 52 CA GLY A 4 6.029 -0.806 -6.267 1.00 42.24 C ATOM 53 C GLY A 4 5.557 0.608 -6.542 1.00 43.23 C ATOM 54 O GLY A 4 5.085 0.910 -7.638 1.00 73.33 O ATOM 0 H GLY A 4 5.813 -0.843 -4.184 1.00 12.33 H new ATOM 0 HA2 GLY A 4 6.822 -1.064 -6.969 1.00 42.24 H new ATOM 0 HA3 GLY A 4 5.208 -1.501 -6.444 1.00 42.24 H new ATOM 58 N TRP A 5 5.684 1.476 -5.545 1.00 54.43 N ATOM 59 CA TRP A 5 5.264 2.866 -5.685 1.00 3.41 C ATOM 60 C TRP A 5 6.448 3.812 -5.512 1.00 32.12 C ATOM 61 O TRP A 5 6.827 4.523 -6.441 1.00 41.31 O ATOM 62 CB TRP A 5 4.177 3.198 -4.661 1.00 60.24 C ATOM 63 CG TRP A 5 3.164 4.179 -5.168 1.00 75.10 C ATOM 64 CD1 TRP A 5 1.969 3.890 -5.764 1.00 65.53 C ATOM 65 CD2 TRP A 5 3.257 5.607 -5.124 1.00 72.13 C ATOM 66 NE1 TRP A 5 1.315 5.052 -6.094 1.00 32.21 N ATOM 67 CE2 TRP A 5 2.083 6.119 -5.711 1.00 41.20 C ATOM 68 CE3 TRP A 5 4.216 6.503 -4.645 1.00 23.41 C ATOM 69 CZ2 TRP A 5 1.847 7.486 -5.831 1.00 13.00 C ATOM 70 CZ3 TRP A 5 3.980 7.859 -4.765 1.00 23.11 C ATOM 71 CH2 TRP A 5 2.803 8.340 -5.353 1.00 41.22 C ATOM 0 H TRP A 5 6.074 1.243 -4.632 1.00 54.43 H new ATOM 0 HA TRP A 5 4.860 2.998 -6.689 1.00 3.41 H new ATOM 0 HB2 TRP A 5 3.668 2.279 -4.371 1.00 60.24 H new ATOM 0 HB3 TRP A 5 4.645 3.601 -3.763 1.00 60.24 H new ATOM 0 HD1 TRP A 5 1.594 2.894 -5.949 1.00 65.53 H new ATOM 0 HE1 TRP A 5 0.405 5.111 -6.550 1.00 32.21 H new ATOM 0 HE3 TRP A 5 5.126 6.142 -4.189 1.00 23.41 H new ATOM 0 HZ2 TRP A 5 0.941 7.859 -6.285 1.00 13.00 H new ATOM 0 HZ3 TRP A 5 4.716 8.560 -4.399 1.00 23.11 H new ATOM 0 HH2 TRP A 5 2.647 9.406 -5.431 1.00 41.22 H new ATOM 82 N GLY A 6 7.028 3.814 -4.315 1.00 42.45 N ATOM 83 CA GLY A 6 8.163 4.677 -4.043 1.00 61.14 C ATOM 84 C GLY A 6 9.281 4.500 -5.052 1.00 13.01 C ATOM 85 O GLY A 6 10.071 5.416 -5.280 1.00 1.03 O ATOM 0 H GLY A 6 6.732 3.234 -3.530 1.00 42.45 H new ATOM 0 HA2 GLY A 6 7.835 5.716 -4.048 1.00 61.14 H new ATOM 0 HA3 GLY A 6 8.543 4.468 -3.043 1.00 61.14 H new ATOM 89 N ARG A 7 9.348 3.318 -5.657 1.00 4.53 N ATOM 90 CA ARG A 7 10.380 3.024 -6.644 1.00 74.42 C ATOM 91 C ARG A 7 10.163 3.838 -7.916 1.00 72.03 C ATOM 92 O ARG A 7 11.100 4.425 -8.458 1.00 73.33 O ATOM 93 CB ARG A 7 10.385 1.530 -6.977 1.00 3.44 C ATOM 94 CG ARG A 7 10.844 0.652 -5.824 1.00 63.24 C ATOM 95 CD ARG A 7 12.333 0.814 -5.558 1.00 53.45 C ATOM 96 NE ARG A 7 13.007 -0.473 -5.413 1.00 74.10 N ATOM 97 CZ ARG A 7 14.316 -0.601 -5.230 1.00 1.31 C ATOM 98 NH1 ARG A 7 15.088 0.475 -5.170 1.00 3.43 N ATOM 99 NH2 ARG A 7 14.856 -1.807 -5.106 1.00 54.41 N ATOM 0 H ARG A 7 8.701 2.550 -5.481 1.00 4.53 H new ATOM 0 HA ARG A 7 11.345 3.298 -6.218 1.00 74.42 H new ATOM 0 HB2 ARG A 7 9.381 1.229 -7.275 1.00 3.44 H new ATOM 0 HB3 ARG A 7 11.036 1.359 -7.834 1.00 3.44 H new ATOM 0 HG2 ARG A 7 10.283 0.907 -4.925 1.00 63.24 H new ATOM 0 HG3 ARG A 7 10.625 -0.392 -6.051 1.00 63.24 H new ATOM 0 HD2 ARG A 7 12.789 1.371 -6.376 1.00 53.45 H new ATOM 0 HD3 ARG A 7 12.477 1.403 -4.652 1.00 53.45 H new ATOM 0 HE ARG A 7 12.441 -1.321 -5.455 1.00 74.10 H new ATOM 0 HH11 ARG A 7 14.677 1.404 -5.264 1.00 3.43 H new ATOM 0 HH12 ARG A 7 16.093 0.374 -5.029 1.00 3.43 H new ATOM 0 HH21 ARG A 7 14.265 -2.637 -5.151 1.00 54.41 H new ATOM 0 HH22 ARG A 7 15.862 -1.903 -4.966 1.00 54.41 H new ATOM 113 N LYS A 8 8.921 3.869 -8.388 1.00 62.14 N ATOM 114 CA LYS A 8 8.579 4.611 -9.596 1.00 5.10 C ATOM 115 C LYS A 8 8.442 6.101 -9.298 1.00 64.15 C ATOM 116 O LYS A 8 8.987 6.940 -10.017 1.00 65.41 O ATOM 117 CB LYS A 8 7.276 4.078 -10.196 1.00 23.15 C ATOM 118 CG LYS A 8 7.322 3.917 -11.705 1.00 65.21 C ATOM 119 CD LYS A 8 6.074 3.228 -12.231 1.00 24.42 C ATOM 120 CE LYS A 8 4.903 4.193 -12.327 1.00 1.11 C ATOM 121 NZ LYS A 8 3.755 3.600 -13.066 1.00 75.11 N ATOM 0 H LYS A 8 8.134 3.388 -7.952 1.00 62.14 H new ATOM 0 HA LYS A 8 9.385 4.475 -10.317 1.00 5.10 H new ATOM 0 HB2 LYS A 8 7.045 3.114 -9.743 1.00 23.15 H new ATOM 0 HB3 LYS A 8 6.462 4.755 -9.936 1.00 23.15 H new ATOM 0 HG2 LYS A 8 7.423 4.896 -12.173 1.00 65.21 H new ATOM 0 HG3 LYS A 8 8.203 3.338 -11.983 1.00 65.21 H new ATOM 0 HD2 LYS A 8 6.278 2.803 -13.214 1.00 24.42 H new ATOM 0 HD3 LYS A 8 5.811 2.399 -11.574 1.00 24.42 H new ATOM 0 HE2 LYS A 8 4.582 4.476 -11.324 1.00 1.11 H new ATOM 0 HE3 LYS A 8 5.225 5.106 -12.828 1.00 1.11 H new ATOM 0 HZ1 LYS A 8 2.977 4.289 -13.110 1.00 75.11 H new ATOM 0 HZ2 LYS A 8 4.054 3.353 -14.031 1.00 75.11 H new ATOM 0 HZ3 LYS A 8 3.431 2.743 -12.574 1.00 75.11 H new ATOM 135 N CYS A 9 7.713 6.422 -8.236 1.00 3.52 N ATOM 136 CA CYS A 9 7.506 7.812 -7.843 1.00 74.21 C ATOM 137 C CYS A 9 8.180 8.106 -6.507 1.00 60.20 C ATOM 138 O CYS A 9 7.529 8.232 -5.470 1.00 22.14 O ATOM 139 CB CYS A 9 6.010 8.120 -7.752 1.00 63.30 C ATOM 140 SG CYS A 9 5.296 8.768 -9.281 1.00 73.02 S ATOM 0 H CYS A 9 7.255 5.740 -7.631 1.00 3.52 H new ATOM 0 HA CYS A 9 7.956 8.450 -8.604 1.00 74.21 H new ATOM 0 HB2 CYS A 9 5.479 7.210 -7.473 1.00 63.30 H new ATOM 0 HB3 CYS A 9 5.847 8.843 -6.952 1.00 63.30 H new ATOM 0 HG CYS A 9 4.028 8.995 -9.106 1.00 73.02 H new ATOM 146 N PRO A 10 9.517 8.216 -6.530 1.00 54.32 N ATOM 147 CA PRO A 10 10.309 8.495 -5.329 1.00 12.42 C ATOM 148 C PRO A 10 10.102 9.916 -4.815 1.00 43.35 C ATOM 149 O PRO A 10 9.831 10.127 -3.632 1.00 62.34 O ATOM 150 CB PRO A 10 11.752 8.302 -5.803 1.00 15.35 C ATOM 151 CG PRO A 10 11.706 8.557 -7.270 1.00 32.13 C ATOM 152 CD PRO A 10 10.357 8.078 -7.731 1.00 63.23 C ATOM 0 HA PRO A 10 10.029 7.849 -4.497 1.00 12.42 H new ATOM 0 HB2 PRO A 10 12.429 8.994 -5.302 1.00 15.35 H new ATOM 0 HB3 PRO A 10 12.108 7.295 -5.587 1.00 15.35 H new ATOM 0 HG2 PRO A 10 11.839 9.617 -7.486 1.00 32.13 H new ATOM 0 HG3 PRO A 10 12.506 8.024 -7.784 1.00 32.13 H new ATOM 0 HD2 PRO A 10 9.978 8.679 -8.558 1.00 63.23 H new ATOM 0 HD3 PRO A 10 10.394 7.046 -8.079 1.00 63.23 H new ATOM 160 N LEU A 11 10.232 10.889 -5.711 1.00 74.43 N ATOM 161 CA LEU A 11 10.058 12.291 -5.349 1.00 25.02 C ATOM 162 C LEU A 11 8.639 12.555 -4.856 1.00 24.34 C ATOM 163 O LEU A 11 8.373 13.570 -4.212 1.00 42.01 O ATOM 164 CB LEU A 11 10.370 13.190 -6.547 1.00 33.03 C ATOM 165 CG LEU A 11 9.219 13.426 -7.525 1.00 51.25 C ATOM 166 CD1 LEU A 11 8.414 14.651 -7.118 1.00 22.42 C ATOM 167 CD2 LEU A 11 9.748 13.582 -8.944 1.00 24.34 C ATOM 0 H LEU A 11 10.457 10.732 -6.693 1.00 74.43 H new ATOM 0 HA LEU A 11 10.752 12.520 -4.540 1.00 25.02 H new ATOM 0 HB2 LEU A 11 10.707 14.157 -6.173 1.00 33.03 H new ATOM 0 HB3 LEU A 11 11.204 12.753 -7.097 1.00 33.03 H new ATOM 0 HG LEU A 11 8.561 12.558 -7.496 1.00 51.25 H new ATOM 0 HD11 LEU A 11 7.599 14.803 -7.826 1.00 22.42 H new ATOM 0 HD12 LEU A 11 8.004 14.501 -6.119 1.00 22.42 H new ATOM 0 HD13 LEU A 11 9.061 15.528 -7.117 1.00 22.42 H new ATOM 0 HD21 LEU A 11 8.915 13.749 -9.627 1.00 24.34 H new ATOM 0 HD22 LEU A 11 10.429 14.432 -8.987 1.00 24.34 H new ATOM 0 HD23 LEU A 11 10.280 12.676 -9.236 1.00 24.34 H new ATOM 179 N PHE A 12 7.732 11.633 -5.160 1.00 72.10 N ATOM 180 CA PHE A 12 6.340 11.765 -4.747 1.00 34.03 C ATOM 181 C PHE A 12 5.968 10.685 -3.735 1.00 72.21 C ATOM 182 O PHE A 12 4.816 10.581 -3.316 1.00 53.24 O ATOM 183 CB PHE A 12 5.414 11.681 -5.963 1.00 4.25 C ATOM 184 CG PHE A 12 4.657 12.951 -6.228 1.00 34.43 C ATOM 185 CD1 PHE A 12 4.106 13.675 -5.183 1.00 54.22 C ATOM 186 CD2 PHE A 12 4.495 13.419 -7.522 1.00 32.13 C ATOM 187 CE1 PHE A 12 3.408 14.844 -5.424 1.00 10.03 C ATOM 188 CE2 PHE A 12 3.799 14.587 -7.768 1.00 53.13 C ATOM 189 CZ PHE A 12 3.254 15.300 -6.718 1.00 75.12 C ATOM 0 H PHE A 12 7.936 10.786 -5.691 1.00 72.10 H new ATOM 0 HA PHE A 12 6.219 12.739 -4.274 1.00 34.03 H new ATOM 0 HB2 PHE A 12 6.005 11.429 -6.843 1.00 4.25 H new ATOM 0 HB3 PHE A 12 4.703 10.868 -5.813 1.00 4.25 H new ATOM 0 HD1 PHE A 12 4.223 13.322 -4.169 1.00 54.22 H new ATOM 0 HD2 PHE A 12 4.917 12.865 -8.347 1.00 32.13 H new ATOM 0 HE1 PHE A 12 2.984 15.400 -4.601 1.00 10.03 H new ATOM 0 HE2 PHE A 12 3.681 14.942 -8.781 1.00 53.13 H new ATOM 0 HZ PHE A 12 2.709 16.212 -6.909 1.00 75.12 H new ATOM 199 N GLY A 13 6.953 9.881 -3.347 1.00 45.11 N ATOM 200 CA GLY A 13 6.711 8.819 -2.389 1.00 34.32 C ATOM 201 C GLY A 13 6.094 9.329 -1.101 1.00 64.13 C ATOM 202 O GLY A 13 6.793 9.536 -0.109 1.00 11.02 O ATOM 0 H GLY A 13 7.915 9.947 -3.680 1.00 45.11 H new ATOM 0 HA2 GLY A 13 6.051 8.075 -2.835 1.00 34.32 H new ATOM 0 HA3 GLY A 13 7.651 8.316 -2.164 1.00 34.32 H new ATOM 206 N LYS A 14 4.782 9.534 -1.116 1.00 53.33 N ATOM 207 CA LYS A 14 4.070 10.024 0.058 1.00 11.12 C ATOM 208 C LYS A 14 4.571 9.336 1.324 1.00 11.41 C ATOM 209 O LYS A 14 4.636 9.948 2.389 1.00 20.05 O ATOM 210 CB LYS A 14 2.565 9.793 -0.099 1.00 2.51 C ATOM 211 CG LYS A 14 1.760 11.078 -0.201 1.00 24.43 C ATOM 212 CD LYS A 14 0.275 10.821 -0.011 1.00 12.14 C ATOM 213 CE LYS A 14 -0.205 11.306 1.349 1.00 51.12 C ATOM 214 NZ LYS A 14 -1.460 10.624 1.770 1.00 62.51 N ATOM 0 H LYS A 14 4.189 9.368 -1.929 1.00 53.33 H new ATOM 0 HA LYS A 14 4.260 11.094 0.147 1.00 11.12 H new ATOM 0 HB2 LYS A 14 2.389 9.192 -0.991 1.00 2.51 H new ATOM 0 HB3 LYS A 14 2.204 9.214 0.751 1.00 2.51 H new ATOM 0 HG2 LYS A 14 2.107 11.787 0.551 1.00 24.43 H new ATOM 0 HG3 LYS A 14 1.929 11.538 -1.174 1.00 24.43 H new ATOM 0 HD2 LYS A 14 -0.286 11.326 -0.797 1.00 12.14 H new ATOM 0 HD3 LYS A 14 0.074 9.754 -0.110 1.00 12.14 H new ATOM 0 HE2 LYS A 14 0.572 11.128 2.093 1.00 51.12 H new ATOM 0 HE3 LYS A 14 -0.371 12.383 1.313 1.00 51.12 H new ATOM 0 HZ1 LYS A 14 -1.754 10.982 2.701 1.00 62.51 H new ATOM 0 HZ2 LYS A 14 -2.209 10.814 1.074 1.00 62.51 H new ATOM 0 HZ3 LYS A 14 -1.295 9.599 1.830 1.00 62.51 H new ATOM 228 N ASN A 15 4.925 8.061 1.199 1.00 41.41 N ATOM 229 CA ASN A 15 5.421 7.291 2.333 1.00 4.15 C ATOM 230 C ASN A 15 6.412 8.110 3.156 1.00 54.23 C ATOM 231 O ASN A 15 6.431 8.031 4.384 1.00 23.22 O ATOM 232 CB ASN A 15 6.087 6.002 1.849 1.00 64.31 C ATOM 233 CG ASN A 15 5.795 4.823 2.757 1.00 0.24 C ATOM 234 OD1 ASN A 15 5.545 4.992 3.951 1.00 2.30 O ATOM 235 ND2 ASN A 15 5.825 3.621 2.195 1.00 64.33 N ATOM 0 H ASN A 15 4.877 7.540 0.324 1.00 41.41 H new ATOM 0 HA ASN A 15 4.571 7.038 2.967 1.00 4.15 H new ATOM 0 HB2 ASN A 15 5.741 5.774 0.841 1.00 64.31 H new ATOM 0 HB3 ASN A 15 7.165 6.153 1.790 1.00 64.31 H new ATOM 0 HD21 ASN A 15 5.636 2.791 2.757 1.00 64.33 H new ATOM 0 HD22 ASN A 15 6.037 3.528 1.202 1.00 64.33 H new ATOM 242 N LYS A 16 7.233 8.898 2.470 1.00 54.14 N ATOM 243 CA LYS A 16 8.225 9.734 3.135 1.00 50.25 C ATOM 244 C LYS A 16 7.952 11.213 2.876 1.00 61.51 C ATOM 245 O LYS A 16 8.120 12.049 3.763 1.00 31.14 O ATOM 246 CB LYS A 16 9.632 9.373 2.653 1.00 32.50 C ATOM 247 CG LYS A 16 10.732 9.816 3.602 1.00 41.04 C ATOM 248 CD LYS A 16 12.065 9.179 3.246 1.00 20.12 C ATOM 249 CE LYS A 16 12.785 9.962 2.159 1.00 2.44 C ATOM 250 NZ LYS A 16 12.915 9.175 0.902 1.00 41.51 N ATOM 0 H LYS A 16 7.231 8.975 1.453 1.00 54.14 H new ATOM 0 HA LYS A 16 8.157 9.552 4.207 1.00 50.25 H new ATOM 0 HB2 LYS A 16 9.694 8.293 2.516 1.00 32.50 H new ATOM 0 HB3 LYS A 16 9.801 9.828 1.677 1.00 32.50 H new ATOM 0 HG2 LYS A 16 10.826 10.901 3.570 1.00 41.04 H new ATOM 0 HG3 LYS A 16 10.462 9.550 4.624 1.00 41.04 H new ATOM 0 HD2 LYS A 16 12.693 9.127 4.135 1.00 20.12 H new ATOM 0 HD3 LYS A 16 11.902 8.155 2.911 1.00 20.12 H new ATOM 0 HE2 LYS A 16 12.241 10.884 1.955 1.00 2.44 H new ATOM 0 HE3 LYS A 16 13.776 10.247 2.513 1.00 2.44 H new ATOM 0 HZ1 LYS A 16 13.411 9.743 0.186 1.00 41.51 H new ATOM 0 HZ2 LYS A 16 13.456 8.307 1.090 1.00 41.51 H new ATOM 0 HZ3 LYS A 16 11.969 8.924 0.550 1.00 41.51 H new ATOM 264 N SER A 17 7.529 11.527 1.656 1.00 43.04 N ATOM 265 CA SER A 17 7.235 12.905 1.280 1.00 23.00 C ATOM 266 C SER A 17 6.290 13.553 2.287 1.00 24.15 C ATOM 267 O SER A 17 6.642 14.534 2.942 1.00 13.43 O ATOM 268 CB SER A 17 6.619 12.954 -0.119 1.00 73.03 C ATOM 269 OG SER A 17 7.200 11.979 -0.967 1.00 60.42 O ATOM 0 H SER A 17 7.382 10.846 0.911 1.00 43.04 H new ATOM 0 HA SER A 17 8.172 13.462 1.276 1.00 23.00 H new ATOM 0 HB2 SER A 17 5.544 12.788 -0.052 1.00 73.03 H new ATOM 0 HB3 SER A 17 6.762 13.946 -0.548 1.00 73.03 H new ATOM 0 HG SER A 17 7.182 12.298 -1.893 1.00 60.42 H new ATOM 275 N ARG A 18 5.089 12.996 2.406 1.00 44.14 N ATOM 276 CA ARG A 18 4.092 13.519 3.332 1.00 44.33 C ATOM 277 C ARG A 18 3.797 12.512 4.439 1.00 72.44 C ATOM 278 O ARG A 18 4.352 12.598 5.534 1.00 32.51 O ATOM 279 CB ARG A 18 2.803 13.865 2.585 1.00 41.34 C ATOM 280 CG ARG A 18 2.458 15.345 2.618 1.00 1.11 C ATOM 281 CD ARG A 18 1.084 15.610 2.023 1.00 42.54 C ATOM 282 NE ARG A 18 1.170 16.217 0.697 1.00 62.43 N ATOM 283 CZ ARG A 18 0.114 16.643 0.014 1.00 53.41 C ATOM 284 NH1 ARG A 18 -1.103 16.531 0.530 1.00 44.44 N ATOM 285 NH2 ARG A 18 0.273 17.184 -1.187 1.00 52.23 N ATOM 0 H ARG A 18 4.783 12.182 1.872 1.00 44.14 H new ATOM 0 HA ARG A 18 4.494 14.424 3.786 1.00 44.33 H new ATOM 0 HB2 ARG A 18 2.898 13.546 1.547 1.00 41.34 H new ATOM 0 HB3 ARG A 18 1.979 13.299 3.019 1.00 41.34 H new ATOM 0 HG2 ARG A 18 2.485 15.703 3.647 1.00 1.11 H new ATOM 0 HG3 ARG A 18 3.210 15.907 2.065 1.00 1.11 H new ATOM 0 HD2 ARG A 18 0.530 14.673 1.958 1.00 42.54 H new ATOM 0 HD3 ARG A 18 0.522 16.267 2.687 1.00 42.54 H new ATOM 0 HE ARG A 18 2.092 16.319 0.273 1.00 62.43 H new ATOM 0 HH11 ARG A 18 -1.229 16.117 1.454 1.00 44.44 H new ATOM 0 HH12 ARG A 18 -1.912 16.859 0.003 1.00 44.44 H new ATOM 0 HH21 ARG A 18 1.207 17.273 -1.587 1.00 52.23 H new ATOM 0 HH22 ARG A 18 -0.539 17.511 -1.711 1.00 52.23 H new TER 299 ARG A 18