USER MOD reduce.3.24.130724 H: found=0, std=0, add=144, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 147 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 Set 1.1: A 5 LYS NZ :NH3+ 154:sc= 0.384 (180deg=-0.00382) USER MOD Set 1.2: A 16 TYR OH : rot 180:sc= 0.357 USER MOD Single : A 8 HIS : no HD1:sc= -1.42 X(o=-1.4,f=-0.99) USER MOD Single : A 17 THR OG1 : rot 0:sc= 1.28 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.151) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 4 9.269 -5.651 -5.621 1.00 0.00 N ATOM 2 CA ARG A 4 7.799 -5.856 -5.700 1.00 0.00 C ATOM 3 C ARG A 4 7.070 -5.042 -4.636 1.00 0.00 C ATOM 4 O ARG A 4 6.621 -5.581 -3.624 1.00 0.00 O ATOM 5 CB ARG A 4 7.504 -7.347 -5.519 1.00 0.00 C ATOM 6 CG ARG A 4 8.147 -7.949 -4.280 1.00 0.00 C ATOM 7 CD ARG A 4 7.338 -9.122 -3.749 1.00 0.00 C ATOM 8 NE ARG A 4 7.892 -9.651 -2.504 1.00 0.00 N ATOM 9 CZ ARG A 4 7.267 -10.538 -1.732 1.00 0.00 C ATOM 10 NH1 ARG A 4 6.069 -10.995 -2.071 1.00 0.00 N ATOM 11 NH2 ARG A 4 7.843 -10.968 -0.617 1.00 0.00 N ATOM 0 HA ARG A 4 7.443 -5.517 -6.673 1.00 0.00 H new ATOM 0 HB2 ARG A 4 6.425 -7.491 -5.465 1.00 0.00 H new ATOM 0 HB3 ARG A 4 7.854 -7.887 -6.399 1.00 0.00 H new ATOM 0 HG2 ARG A 4 9.158 -8.280 -4.517 1.00 0.00 H new ATOM 0 HG3 ARG A 4 8.235 -7.186 -3.507 1.00 0.00 H new ATOM 0 HD2 ARG A 4 6.308 -8.806 -3.582 1.00 0.00 H new ATOM 0 HD3 ARG A 4 7.311 -9.913 -4.499 1.00 0.00 H new ATOM 0 HE ARG A 4 8.811 -9.321 -2.209 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.622 -10.667 -2.927 1.00 0.00 H new ATOM 0 HH12 ARG A 4 5.595 -11.674 -1.476 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.764 -10.619 -0.351 1.00 0.00 H new ATOM 0 HH22 ARG A 4 7.365 -11.647 -0.025 1.00 0.00 H new ATOM 27 N LYS A 5 6.955 -3.739 -4.871 1.00 0.00 N ATOM 28 CA LYS A 5 6.284 -2.849 -3.942 1.00 0.00 C ATOM 29 C LYS A 5 4.854 -2.577 -4.402 1.00 0.00 C ATOM 30 O LYS A 5 4.552 -2.644 -5.593 1.00 0.00 O ATOM 31 CB LYS A 5 7.065 -1.537 -3.830 1.00 0.00 C ATOM 32 CG LYS A 5 6.249 -0.375 -3.302 1.00 0.00 C ATOM 33 CD LYS A 5 7.139 0.728 -2.755 1.00 0.00 C ATOM 34 CE LYS A 5 6.456 1.487 -1.630 1.00 0.00 C ATOM 35 NZ LYS A 5 7.342 2.529 -1.043 1.00 0.00 N ATOM 0 H LYS A 5 7.322 -3.278 -5.704 1.00 0.00 H new ATOM 0 HA LYS A 5 6.244 -3.325 -2.962 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.923 -1.692 -3.175 1.00 0.00 H new ATOM 0 HB3 LYS A 5 7.457 -1.275 -4.813 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.623 0.024 -4.100 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.579 -0.726 -2.517 1.00 0.00 H new ATOM 0 HD2 LYS A 5 8.072 0.298 -2.391 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.398 1.419 -3.557 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.547 1.955 -2.008 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.154 0.787 -0.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.761 3.284 -0.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.937 2.103 -0.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.948 2.929 -1.788 1.00 0.00 H new ATOM 49 N ARG A 6 3.984 -2.262 -3.453 1.00 0.00 N ATOM 50 CA ARG A 6 2.592 -1.974 -3.766 1.00 0.00 C ATOM 51 C ARG A 6 1.972 -1.076 -2.703 1.00 0.00 C ATOM 52 O ARG A 6 2.057 -1.362 -1.508 1.00 0.00 O ATOM 53 CB ARG A 6 1.793 -3.273 -3.888 1.00 0.00 C ATOM 54 CG ARG A 6 0.729 -3.231 -4.974 1.00 0.00 C ATOM 55 CD ARG A 6 0.712 -4.514 -5.789 1.00 0.00 C ATOM 56 NE ARG A 6 1.454 -4.377 -7.040 1.00 0.00 N ATOM 57 CZ ARG A 6 0.971 -3.777 -8.126 1.00 0.00 C ATOM 58 NH1 ARG A 6 -0.251 -3.258 -8.119 1.00 0.00 N ATOM 59 NH2 ARG A 6 1.713 -3.695 -9.222 1.00 0.00 N ATOM 0 H ARG A 6 4.217 -2.199 -2.462 1.00 0.00 H new ATOM 0 HA ARG A 6 2.561 -1.450 -4.721 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.479 -4.094 -4.094 1.00 0.00 H new ATOM 0 HB3 ARG A 6 1.316 -3.488 -2.932 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -0.249 -3.074 -4.520 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.914 -2.383 -5.633 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.142 -5.324 -5.199 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.319 -4.791 -6.008 1.00 0.00 H new ATOM 0 HE ARG A 6 2.397 -4.763 -7.084 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -0.826 -3.318 -7.278 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.615 -2.800 -8.954 1.00 0.00 H new ATOM 0 HH21 ARG A 6 2.653 -4.091 -9.232 1.00 0.00 H new ATOM 0 HH22 ARG A 6 1.344 -3.236 -10.055 1.00 0.00 H new ATOM 73 N ILE A 7 1.351 0.013 -3.143 1.00 0.00 N ATOM 74 CA ILE A 7 0.719 0.953 -2.224 1.00 0.00 C ATOM 75 C ILE A 7 -0.626 1.426 -2.764 1.00 0.00 C ATOM 76 O ILE A 7 -0.723 1.884 -3.902 1.00 0.00 O ATOM 77 CB ILE A 7 1.612 2.185 -1.959 1.00 0.00 C ATOM 78 CG1 ILE A 7 3.091 1.837 -2.157 1.00 0.00 C ATOM 79 CG2 ILE A 7 1.375 2.710 -0.554 1.00 0.00 C ATOM 80 CD1 ILE A 7 3.510 1.797 -3.611 1.00 0.00 C ATOM 0 H ILE A 7 1.272 0.266 -4.128 1.00 0.00 H new ATOM 0 HA ILE A 7 0.570 0.418 -1.286 1.00 0.00 H new ATOM 0 HB ILE A 7 1.347 2.963 -2.675 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.703 2.570 -1.630 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.293 0.867 -1.702 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.010 3.578 -0.378 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.329 2.997 -0.444 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.616 1.932 0.171 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.568 1.545 -3.678 1.00 0.00 H new ATOM 0 HD12 ILE A 7 2.924 1.044 -4.138 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.340 2.773 -4.066 1.00 0.00 H new ATOM 92 N HIS A 8 -1.659 1.312 -1.939 1.00 0.00 N ATOM 93 CA HIS A 8 -3.001 1.728 -2.330 1.00 0.00 C ATOM 94 C HIS A 8 -3.798 2.197 -1.118 1.00 0.00 C ATOM 95 O HIS A 8 -4.107 1.408 -0.224 1.00 0.00 O ATOM 96 CB HIS A 8 -3.737 0.580 -3.029 1.00 0.00 C ATOM 97 CG HIS A 8 -3.389 -0.775 -2.492 1.00 0.00 C ATOM 98 ND1 HIS A 8 -4.033 -1.346 -1.413 1.00 0.00 N ATOM 99 CD2 HIS A 8 -2.457 -1.674 -2.890 1.00 0.00 C ATOM 100 CE1 HIS A 8 -3.511 -2.536 -1.172 1.00 0.00 C ATOM 101 NE2 HIS A 8 -2.554 -2.759 -2.053 1.00 0.00 N ATOM 0 H HIS A 8 -1.594 0.935 -0.994 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.906 2.561 -3.026 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -4.811 0.735 -2.930 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.508 0.609 -4.094 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -1.766 -1.559 -3.712 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -3.816 -3.212 -0.387 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -1.980 -3.600 -2.104 1.00 0.00 H new ATOM 110 N ILE A 9 -4.126 3.484 -1.092 1.00 0.00 N ATOM 111 CA ILE A 9 -4.885 4.057 0.013 1.00 0.00 C ATOM 112 C ILE A 9 -6.279 4.479 -0.437 1.00 0.00 C ATOM 113 O ILE A 9 -6.459 4.984 -1.546 1.00 0.00 O ATOM 114 CB ILE A 9 -4.164 5.277 0.619 1.00 0.00 C ATOM 115 CG1 ILE A 9 -2.693 4.949 0.887 1.00 0.00 C ATOM 116 CG2 ILE A 9 -4.857 5.718 1.899 1.00 0.00 C ATOM 117 CD1 ILE A 9 -1.767 5.364 -0.234 1.00 0.00 C ATOM 0 H ILE A 9 -3.878 4.150 -1.824 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.970 3.280 0.772 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.207 6.098 -0.096 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.381 5.443 1.807 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.593 3.876 1.052 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.337 6.580 2.316 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.890 5.989 1.679 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.842 4.901 2.621 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -0.741 5.101 0.025 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.053 4.850 -1.151 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.838 6.441 -0.385 1.00 0.00 H new ATOM 129 N GLY A 10 -7.263 4.268 0.431 1.00 0.00 N ATOM 130 CA GLY A 10 -8.631 4.632 0.106 1.00 0.00 C ATOM 131 C GLY A 10 -9.242 5.559 1.141 1.00 0.00 C ATOM 132 O GLY A 10 -8.528 6.323 1.790 1.00 0.00 O ATOM 0 H GLY A 10 -7.138 3.852 1.354 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.654 5.116 -0.870 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.236 3.729 0.028 1.00 0.00 H new ATOM 136 N PRO A 11 -10.574 5.513 1.320 1.00 0.00 N ATOM 137 CA PRO A 11 -11.266 6.360 2.293 1.00 0.00 C ATOM 138 C PRO A 11 -11.045 5.883 3.723 1.00 0.00 C ATOM 139 O PRO A 11 -11.979 5.445 4.396 1.00 0.00 O ATOM 140 CB PRO A 11 -12.735 6.219 1.896 1.00 0.00 C ATOM 141 CG PRO A 11 -12.829 4.872 1.265 1.00 0.00 C ATOM 142 CD PRO A 11 -11.504 4.629 0.592 1.00 0.00 C ATOM 0 HA PRO A 11 -10.907 7.389 2.278 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -13.389 6.296 2.765 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -13.034 7.004 1.201 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -13.032 4.105 2.013 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -13.645 4.837 0.543 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -11.203 3.584 0.666 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -11.543 4.875 -0.469 1.00 0.00 H new ATOM 150 N GLY A 12 -9.799 5.958 4.175 1.00 0.00 N ATOM 151 CA GLY A 12 -9.470 5.515 5.515 1.00 0.00 C ATOM 152 C GLY A 12 -9.110 4.044 5.550 1.00 0.00 C ATOM 153 O GLY A 12 -9.256 3.384 6.579 1.00 0.00 O ATOM 0 H GLY A 12 -9.011 6.318 3.637 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.635 6.102 5.897 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.317 5.697 6.176 1.00 0.00 H new ATOM 157 N ARG A 13 -8.640 3.530 4.417 1.00 0.00 N ATOM 158 CA ARG A 13 -8.256 2.127 4.310 1.00 0.00 C ATOM 159 C ARG A 13 -6.753 1.998 4.081 1.00 0.00 C ATOM 160 O ARG A 13 -6.298 1.842 2.948 1.00 0.00 O ATOM 161 CB ARG A 13 -9.023 1.430 3.173 1.00 0.00 C ATOM 162 CG ARG A 13 -10.004 2.328 2.430 1.00 0.00 C ATOM 163 CD ARG A 13 -11.257 2.588 3.250 1.00 0.00 C ATOM 164 NE ARG A 13 -12.384 1.768 2.806 1.00 0.00 N ATOM 165 CZ ARG A 13 -12.710 0.593 3.341 1.00 0.00 C ATOM 166 NH1 ARG A 13 -11.998 0.084 4.341 1.00 0.00 N ATOM 167 NH2 ARG A 13 -13.753 -0.079 2.873 1.00 0.00 N ATOM 0 H ARG A 13 -8.516 4.066 3.558 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.513 1.638 5.250 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -8.304 1.030 2.459 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -9.568 0.581 3.586 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.521 3.276 2.192 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -10.278 1.863 1.483 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -11.051 2.383 4.301 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.525 3.642 3.178 1.00 0.00 H new ATOM 0 HE ARG A 13 -12.956 2.118 2.038 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -11.194 0.594 4.706 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -12.256 -0.817 4.744 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -14.304 0.304 2.105 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -14.005 -0.979 3.281 1.00 0.00 H new ATOM 181 N ALA A 14 -5.986 2.066 5.164 1.00 0.00 N ATOM 182 CA ALA A 14 -4.534 1.958 5.079 1.00 0.00 C ATOM 183 C ALA A 14 -4.116 0.622 4.473 1.00 0.00 C ATOM 184 O ALA A 14 -4.642 -0.429 4.838 1.00 0.00 O ATOM 185 CB ALA A 14 -3.910 2.134 6.455 1.00 0.00 C ATOM 0 H ALA A 14 -6.345 2.195 6.110 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.174 2.752 4.425 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.826 2.051 6.376 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.171 3.116 6.850 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.285 1.361 7.126 1.00 0.00 H new ATOM 191 N PHE A 15 -3.166 0.672 3.545 1.00 0.00 N ATOM 192 CA PHE A 15 -2.673 -0.533 2.887 1.00 0.00 C ATOM 193 C PHE A 15 -1.332 -0.268 2.209 1.00 0.00 C ATOM 194 O PHE A 15 -1.144 -0.581 1.033 1.00 0.00 O ATOM 195 CB PHE A 15 -3.692 -1.030 1.860 1.00 0.00 C ATOM 196 CG PHE A 15 -4.807 -1.837 2.462 1.00 0.00 C ATOM 197 CD1 PHE A 15 -4.540 -3.011 3.146 1.00 0.00 C ATOM 198 CD2 PHE A 15 -6.123 -1.419 2.343 1.00 0.00 C ATOM 199 CE1 PHE A 15 -5.565 -3.754 3.702 1.00 0.00 C ATOM 200 CE2 PHE A 15 -7.152 -2.157 2.895 1.00 0.00 C ATOM 201 CZ PHE A 15 -6.873 -3.327 3.575 1.00 0.00 C ATOM 0 H PHE A 15 -2.722 1.535 3.231 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.530 -1.303 3.645 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -4.116 -0.173 1.337 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.178 -1.636 1.114 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.520 -3.350 3.246 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -6.347 -0.505 1.812 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.344 -4.667 4.235 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -8.173 -1.820 2.795 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.676 -3.907 4.006 1.00 0.00 H new ATOM 211 N TYR A 16 -0.403 0.315 2.960 1.00 0.00 N ATOM 212 CA TYR A 16 0.922 0.627 2.436 1.00 0.00 C ATOM 213 C TYR A 16 1.884 -0.536 2.658 1.00 0.00 C ATOM 214 O TYR A 16 2.210 -0.879 3.793 1.00 0.00 O ATOM 215 CB TYR A 16 1.464 1.894 3.105 1.00 0.00 C ATOM 216 CG TYR A 16 2.514 2.625 2.296 1.00 0.00 C ATOM 217 CD1 TYR A 16 3.604 1.953 1.754 1.00 0.00 C ATOM 218 CD2 TYR A 16 2.412 3.992 2.075 1.00 0.00 C ATOM 219 CE1 TYR A 16 4.560 2.624 1.017 1.00 0.00 C ATOM 220 CE2 TYR A 16 3.364 4.670 1.337 1.00 0.00 C ATOM 221 CZ TYR A 16 4.436 3.981 0.811 1.00 0.00 C ATOM 222 OH TYR A 16 5.387 4.651 0.076 1.00 0.00 O ATOM 0 H TYR A 16 -0.544 0.581 3.935 1.00 0.00 H new ATOM 0 HA TYR A 16 0.835 0.797 1.363 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.633 2.573 3.298 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.889 1.627 4.073 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.705 0.889 1.912 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.574 4.535 2.487 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.401 2.087 0.604 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.269 5.733 1.173 1.00 0.00 H new ATOM 0 HH TYR A 16 5.151 5.601 0.024 1.00 0.00 H new ATOM 232 N THR A 17 2.335 -1.138 1.561 1.00 0.00 N ATOM 233 CA THR A 17 3.262 -2.262 1.629 1.00 0.00 C ATOM 234 C THR A 17 4.489 -2.004 0.763 1.00 0.00 C ATOM 235 O THR A 17 4.379 -1.493 -0.352 1.00 0.00 O ATOM 236 CB THR A 17 2.568 -3.549 1.182 1.00 0.00 C ATOM 237 OG1 THR A 17 2.237 -3.489 -0.195 1.00 0.00 O ATOM 238 CG2 THR A 17 1.294 -3.839 1.947 1.00 0.00 C ATOM 0 H THR A 17 2.073 -0.865 0.614 1.00 0.00 H new ATOM 0 HA THR A 17 3.586 -2.374 2.664 1.00 0.00 H new ATOM 0 HB THR A 17 3.283 -4.347 1.382 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.528 -2.629 -0.564 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.852 -4.766 1.580 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.522 -3.941 3.008 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.589 -3.020 1.804 1.00 0.00 H new ATOM 246 N THR A 18 5.661 -2.353 1.285 1.00 0.00 N ATOM 247 CA THR A 18 6.911 -2.154 0.559 1.00 0.00 C ATOM 248 C THR A 18 7.782 -3.404 0.618 1.00 0.00 C ATOM 249 O THR A 18 7.338 -4.464 1.059 1.00 0.00 O ATOM 250 CB THR A 18 7.675 -0.961 1.136 1.00 0.00 C ATOM 251 OG1 THR A 18 8.364 -1.330 2.318 1.00 0.00 O ATOM 252 CG2 THR A 18 6.786 0.218 1.473 1.00 0.00 C ATOM 0 H THR A 18 5.771 -2.775 2.207 1.00 0.00 H new ATOM 0 HA THR A 18 6.667 -1.953 -0.484 1.00 0.00 H new ATOM 0 HB THR A 18 8.368 -0.659 0.351 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.848 -0.554 2.671 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.393 1.028 1.877 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.278 0.560 0.571 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.046 -0.085 2.213 1.00 0.00 H new ATOM 260 N LYS A 19 9.027 -3.272 0.170 1.00 0.00 N ATOM 261 CA LYS A 19 9.964 -4.389 0.171 1.00 0.00 C ATOM 262 C LYS A 19 11.119 -4.127 1.133 1.00 0.00 C ATOM 263 O LYS A 19 11.992 -3.299 0.796 1.00 0.00 O ATOM 264 CB LYS A 19 10.504 -4.629 -1.240 1.00 0.00 C ATOM 265 CG LYS A 19 11.491 -5.782 -1.327 1.00 0.00 C ATOM 266 CD LYS A 19 10.892 -7.070 -0.784 1.00 0.00 C ATOM 267 CE LYS A 19 11.545 -8.294 -1.407 1.00 0.00 C ATOM 268 NZ LYS A 19 13.028 -8.257 -1.283 1.00 0.00 N ATOM 269 OXT LYS A 19 11.140 -4.749 2.216 1.00 0.00 O ATOM 0 H LYS A 19 9.410 -2.401 -0.199 1.00 0.00 H new ATOM 0 HA LYS A 19 9.431 -5.279 0.505 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.668 -4.826 -1.911 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.989 -3.719 -1.594 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.791 -5.928 -2.365 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.392 -5.534 -0.766 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.015 -7.102 0.299 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.821 -7.087 -0.983 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.163 -9.194 -0.925 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.270 -8.355 -2.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.422 -9.183 -1.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 13.411 -7.525 -1.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 13.289 -8.038 -0.300 1.00 0.00 H new TER 283 LYS A 19