USER MOD reduce.3.24.130724 H: found=0, std=0, add=144, rem=0, adj=4 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 Single : A 5 LYS NZ :NH3+ -162:sc= -1.62 (180deg=-2.98) USER MOD Single : A 8 HIS : no HD1:sc= -2.71 K(o=-2.7,f=-0.79) USER MOD Single : A 16 TYR OH : rot 180:sc= -1.39 USER MOD Single : A 17 THR OG1 : rot -150:sc= -0.0496 USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.361 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 4 6.258 -6.956 -5.862 1.00 0.00 N ATOM 2 CA ARG A 4 7.046 -5.704 -5.725 1.00 0.00 C ATOM 3 C ARG A 4 6.291 -4.663 -4.907 1.00 0.00 C ATOM 4 O ARG A 4 5.219 -4.941 -4.368 1.00 0.00 O ATOM 5 CB ARG A 4 7.346 -5.162 -7.124 1.00 0.00 C ATOM 6 CG ARG A 4 8.575 -5.785 -7.767 1.00 0.00 C ATOM 7 CD ARG A 4 9.411 -4.746 -8.498 1.00 0.00 C ATOM 8 NE ARG A 4 10.486 -5.357 -9.278 1.00 0.00 N ATOM 9 CZ ARG A 4 11.220 -4.698 -10.170 1.00 0.00 C ATOM 10 NH1 ARG A 4 11.001 -3.408 -10.398 1.00 0.00 N ATOM 11 NH2 ARG A 4 12.176 -5.329 -10.838 1.00 0.00 N ATOM 0 HA ARG A 4 7.975 -5.922 -5.199 1.00 0.00 H new ATOM 0 HB2 ARG A 4 6.482 -5.337 -7.765 1.00 0.00 H new ATOM 0 HB3 ARG A 4 7.485 -4.083 -7.064 1.00 0.00 H new ATOM 0 HG2 ARG A 4 9.182 -6.268 -7.001 1.00 0.00 H new ATOM 0 HG3 ARG A 4 8.266 -6.562 -8.466 1.00 0.00 H new ATOM 0 HD2 ARG A 4 8.769 -4.164 -9.159 1.00 0.00 H new ATOM 0 HD3 ARG A 4 9.838 -4.051 -7.775 1.00 0.00 H new ATOM 0 HE ARG A 4 10.685 -6.346 -9.129 1.00 0.00 H new ATOM 0 HH11 ARG A 4 10.267 -2.917 -9.888 1.00 0.00 H new ATOM 0 HH12 ARG A 4 11.567 -2.908 -11.083 1.00 0.00 H new ATOM 0 HH21 ARG A 4 12.348 -6.320 -10.668 1.00 0.00 H new ATOM 0 HH22 ARG A 4 12.739 -4.824 -11.522 1.00 0.00 H new ATOM 27 N LYS A 5 6.857 -3.464 -4.816 1.00 0.00 N ATOM 28 CA LYS A 5 6.237 -2.379 -4.061 1.00 0.00 C ATOM 29 C LYS A 5 4.816 -2.111 -4.547 1.00 0.00 C ATOM 30 O LYS A 5 4.547 -2.137 -5.748 1.00 0.00 O ATOM 31 CB LYS A 5 7.079 -1.105 -4.179 1.00 0.00 C ATOM 32 CG LYS A 5 7.493 -0.527 -2.835 1.00 0.00 C ATOM 33 CD LYS A 5 7.215 0.966 -2.754 1.00 0.00 C ATOM 34 CE LYS A 5 6.097 1.280 -1.771 1.00 0.00 C ATOM 35 NZ LYS A 5 4.943 0.352 -1.921 1.00 0.00 N ATOM 0 H LYS A 5 7.744 -3.218 -5.255 1.00 0.00 H new ATOM 0 HA LYS A 5 6.188 -2.682 -3.015 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.973 -1.322 -4.763 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.513 -0.354 -4.730 1.00 0.00 H new ATOM 0 HG2 LYS A 5 6.956 -1.041 -2.037 1.00 0.00 H new ATOM 0 HG3 LYS A 5 8.555 -0.708 -2.673 1.00 0.00 H new ATOM 0 HD2 LYS A 5 8.122 1.489 -2.452 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.946 1.340 -3.742 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.482 1.218 -0.753 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.759 2.305 -1.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.103 0.767 -1.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.752 0.196 -2.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.167 -0.556 -1.467 1.00 0.00 H new ATOM 49 N ARG A 6 3.911 -1.853 -3.608 1.00 0.00 N ATOM 50 CA ARG A 6 2.519 -1.579 -3.949 1.00 0.00 C ATOM 51 C ARG A 6 1.904 -0.574 -2.979 1.00 0.00 C ATOM 52 O ARG A 6 1.653 -0.891 -1.816 1.00 0.00 O ATOM 53 CB ARG A 6 1.695 -2.871 -3.957 1.00 0.00 C ATOM 54 CG ARG A 6 2.226 -3.957 -3.032 1.00 0.00 C ATOM 55 CD ARG A 6 1.654 -5.317 -3.394 1.00 0.00 C ATOM 56 NE ARG A 6 2.429 -6.412 -2.811 1.00 0.00 N ATOM 57 CZ ARG A 6 2.285 -6.838 -1.558 1.00 0.00 C ATOM 58 NH1 ARG A 6 1.402 -6.264 -0.750 1.00 0.00 N ATOM 59 NH2 ARG A 6 3.027 -7.843 -1.112 1.00 0.00 N ATOM 0 H ARG A 6 4.115 -1.828 -2.609 1.00 0.00 H new ATOM 0 HA ARG A 6 2.504 -1.148 -4.950 1.00 0.00 H new ATOM 0 HB2 ARG A 6 0.670 -2.636 -3.672 1.00 0.00 H new ATOM 0 HB3 ARG A 6 1.661 -3.261 -4.974 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.314 -3.990 -3.092 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.971 -3.716 -2.000 1.00 0.00 H new ATOM 0 HD2 ARG A 6 0.622 -5.380 -3.049 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.634 -5.425 -4.478 1.00 0.00 H new ATOM 0 HE ARG A 6 3.121 -6.877 -3.399 1.00 0.00 H new ATOM 0 HH11 ARG A 6 0.828 -5.491 -1.088 1.00 0.00 H new ATOM 0 HH12 ARG A 6 1.297 -6.596 0.209 1.00 0.00 H new ATOM 0 HH21 ARG A 6 3.707 -8.288 -1.729 1.00 0.00 H new ATOM 0 HH22 ARG A 6 2.918 -8.171 -0.152 1.00 0.00 H new ATOM 73 N ILE A 7 1.660 0.637 -3.470 1.00 0.00 N ATOM 74 CA ILE A 7 1.069 1.691 -2.652 1.00 0.00 C ATOM 75 C ILE A 7 -0.422 1.831 -2.939 1.00 0.00 C ATOM 76 O ILE A 7 -0.818 2.205 -4.043 1.00 0.00 O ATOM 77 CB ILE A 7 1.754 3.050 -2.902 1.00 0.00 C ATOM 78 CG1 ILE A 7 3.269 2.920 -2.748 1.00 0.00 C ATOM 79 CG2 ILE A 7 1.207 4.103 -1.949 1.00 0.00 C ATOM 80 CD1 ILE A 7 4.049 3.814 -3.685 1.00 0.00 C ATOM 0 H ILE A 7 1.862 0.913 -4.431 1.00 0.00 H new ATOM 0 HA ILE A 7 1.216 1.404 -1.611 1.00 0.00 H new ATOM 0 HB ILE A 7 1.538 3.365 -3.923 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.543 3.157 -1.720 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.557 1.883 -2.924 1.00 0.00 H new ATOM 0 HG21 ILE A 7 1.700 5.056 -2.138 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.134 4.213 -2.105 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.394 3.795 -0.920 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.117 3.670 -3.521 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.803 3.562 -4.717 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.790 4.855 -3.494 1.00 0.00 H new ATOM 92 N HIS A 8 -1.245 1.531 -1.940 1.00 0.00 N ATOM 93 CA HIS A 8 -2.692 1.626 -2.090 1.00 0.00 C ATOM 94 C HIS A 8 -3.320 2.299 -0.873 1.00 0.00 C ATOM 95 O HIS A 8 -3.116 1.868 0.261 1.00 0.00 O ATOM 96 CB HIS A 8 -3.298 0.236 -2.291 1.00 0.00 C ATOM 97 CG HIS A 8 -2.618 -0.563 -3.359 1.00 0.00 C ATOM 98 ND1 HIS A 8 -2.303 -1.898 -3.214 1.00 0.00 N ATOM 99 CD2 HIS A 8 -2.191 -0.210 -4.595 1.00 0.00 C ATOM 100 CE1 HIS A 8 -1.712 -2.330 -4.314 1.00 0.00 C ATOM 101 NE2 HIS A 8 -1.632 -1.326 -5.167 1.00 0.00 N ATOM 0 H HIS A 8 -0.935 1.220 -1.019 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.903 2.235 -2.969 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.248 -0.313 -1.351 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -4.353 0.341 -2.543 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.275 0.767 -5.047 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -1.355 -3.335 -4.486 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -1.222 -1.372 -6.100 1.00 0.00 H new ATOM 110 N ILE A 9 -4.086 3.358 -1.118 1.00 0.00 N ATOM 111 CA ILE A 9 -4.743 4.090 -0.042 1.00 0.00 C ATOM 112 C ILE A 9 -6.151 4.514 -0.442 1.00 0.00 C ATOM 113 O ILE A 9 -6.380 4.967 -1.564 1.00 0.00 O ATOM 114 CB ILE A 9 -3.938 5.341 0.361 1.00 0.00 C ATOM 115 CG1 ILE A 9 -2.467 4.980 0.579 1.00 0.00 C ATOM 116 CG2 ILE A 9 -4.527 5.970 1.614 1.00 0.00 C ATOM 117 CD1 ILE A 9 -1.591 5.266 -0.621 1.00 0.00 C ATOM 0 H ILE A 9 -4.266 3.728 -2.051 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.800 3.412 0.810 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.997 6.069 -0.448 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.088 5.536 1.436 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.394 3.921 0.828 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.947 6.852 1.885 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.561 6.259 1.424 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.496 5.250 2.432 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -0.562 4.986 -0.395 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.945 4.689 -1.476 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.634 6.329 -0.858 1.00 0.00 H new ATOM 129 N GLY A 10 -7.092 4.366 0.485 1.00 0.00 N ATOM 130 CA GLY A 10 -8.468 4.738 0.215 1.00 0.00 C ATOM 131 C GLY A 10 -9.113 5.449 1.391 1.00 0.00 C ATOM 132 O GLY A 10 -8.431 6.144 2.145 1.00 0.00 O ATOM 0 H GLY A 10 -6.925 3.994 1.420 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.502 5.385 -0.661 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.043 3.844 -0.026 1.00 0.00 H new ATOM 136 N PRO A 11 -10.434 5.290 1.581 1.00 0.00 N ATOM 137 CA PRO A 11 -11.150 5.928 2.688 1.00 0.00 C ATOM 138 C PRO A 11 -10.823 5.276 4.026 1.00 0.00 C ATOM 139 O PRO A 11 -11.692 4.699 4.679 1.00 0.00 O ATOM 140 CB PRO A 11 -12.621 5.713 2.328 1.00 0.00 C ATOM 141 CG PRO A 11 -12.633 4.486 1.483 1.00 0.00 C ATOM 142 CD PRO A 11 -11.327 4.474 0.736 1.00 0.00 C ATOM 0 HA PRO A 11 -10.880 6.977 2.806 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -13.232 5.583 3.222 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -13.025 6.569 1.787 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -12.737 3.592 2.098 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -13.476 4.498 0.792 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -10.946 3.460 0.612 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -11.433 4.899 -0.262 1.00 0.00 H new ATOM 150 N GLY A 12 -9.557 5.360 4.419 1.00 0.00 N ATOM 151 CA GLY A 12 -9.127 4.761 5.666 1.00 0.00 C ATOM 152 C GLY A 12 -8.677 3.326 5.477 1.00 0.00 C ATOM 153 O GLY A 12 -8.725 2.522 6.407 1.00 0.00 O ATOM 0 H GLY A 12 -8.821 5.833 3.895 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.309 5.346 6.087 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.945 4.793 6.386 1.00 0.00 H new ATOM 157 N ARG A 13 -8.242 3.006 4.260 1.00 0.00 N ATOM 158 CA ARG A 13 -7.783 1.660 3.936 1.00 0.00 C ATOM 159 C ARG A 13 -6.271 1.642 3.720 1.00 0.00 C ATOM 160 O ARG A 13 -5.795 1.674 2.585 1.00 0.00 O ATOM 161 CB ARG A 13 -8.498 1.125 2.685 1.00 0.00 C ATOM 162 CG ARG A 13 -9.618 2.020 2.172 1.00 0.00 C ATOM 163 CD ARG A 13 -10.767 2.098 3.162 1.00 0.00 C ATOM 164 NE ARG A 13 -11.821 1.134 2.855 1.00 0.00 N ATOM 165 CZ ARG A 13 -12.864 0.899 3.647 1.00 0.00 C ATOM 166 NH1 ARG A 13 -12.996 1.552 4.795 1.00 0.00 N ATOM 167 NH2 ARG A 13 -13.779 0.008 3.291 1.00 0.00 N ATOM 0 H ARG A 13 -8.198 3.663 3.481 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.024 1.013 4.779 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.764 0.991 1.891 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -8.909 0.141 2.909 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.229 3.021 1.986 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.983 1.637 1.219 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.391 1.916 4.169 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.184 3.105 3.155 1.00 0.00 H new ATOM 0 HE ARG A 13 -11.753 0.610 1.982 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -12.295 2.239 5.075 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -13.798 1.367 5.398 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.683 -0.497 2.410 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -14.579 -0.172 3.898 1.00 0.00 H new ATOM 181 N ALA A 14 -5.522 1.592 4.817 1.00 0.00 N ATOM 182 CA ALA A 14 -4.065 1.572 4.745 1.00 0.00 C ATOM 183 C ALA A 14 -3.567 0.299 4.069 1.00 0.00 C ATOM 184 O ALA A 14 -3.586 -0.779 4.663 1.00 0.00 O ATOM 185 CB ALA A 14 -3.467 1.702 6.137 1.00 0.00 C ATOM 0 H ALA A 14 -5.899 1.565 5.764 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.743 2.422 4.143 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.379 1.686 6.069 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.788 2.642 6.585 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.804 0.871 6.757 1.00 0.00 H new ATOM 191 N PHE A 15 -3.119 0.432 2.824 1.00 0.00 N ATOM 192 CA PHE A 15 -2.615 -0.709 2.068 1.00 0.00 C ATOM 193 C PHE A 15 -1.248 -0.401 1.466 1.00 0.00 C ATOM 194 O PHE A 15 -0.911 -0.883 0.384 1.00 0.00 O ATOM 195 CB PHE A 15 -3.602 -1.091 0.963 1.00 0.00 C ATOM 196 CG PHE A 15 -4.798 -1.849 1.464 1.00 0.00 C ATOM 197 CD1 PHE A 15 -4.664 -3.145 1.935 1.00 0.00 C ATOM 198 CD2 PHE A 15 -6.055 -1.266 1.465 1.00 0.00 C ATOM 199 CE1 PHE A 15 -5.762 -3.846 2.398 1.00 0.00 C ATOM 200 CE2 PHE A 15 -7.156 -1.961 1.927 1.00 0.00 C ATOM 201 CZ PHE A 15 -7.010 -3.253 2.394 1.00 0.00 C ATOM 0 H PHE A 15 -3.095 1.317 2.318 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.507 -1.550 2.753 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.940 -0.185 0.460 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.085 -1.695 0.218 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.691 -3.613 1.941 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -6.175 -0.257 1.100 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.644 -4.856 2.762 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -8.130 -1.495 1.923 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.869 -3.798 2.755 1.00 0.00 H new ATOM 211 N TYR A 16 -0.464 0.402 2.178 1.00 0.00 N ATOM 212 CA TYR A 16 0.871 0.777 1.723 1.00 0.00 C ATOM 213 C TYR A 16 1.909 -0.220 2.234 1.00 0.00 C ATOM 214 O TYR A 16 2.092 -0.375 3.441 1.00 0.00 O ATOM 215 CB TYR A 16 1.203 2.194 2.205 1.00 0.00 C ATOM 216 CG TYR A 16 2.655 2.590 2.036 1.00 0.00 C ATOM 217 CD1 TYR A 16 3.226 2.699 0.774 1.00 0.00 C ATOM 218 CD2 TYR A 16 3.452 2.862 3.141 1.00 0.00 C ATOM 219 CE1 TYR A 16 4.549 3.068 0.618 1.00 0.00 C ATOM 220 CE2 TYR A 16 4.775 3.231 2.994 1.00 0.00 C ATOM 221 CZ TYR A 16 5.318 3.332 1.731 1.00 0.00 C ATOM 222 OH TYR A 16 6.635 3.702 1.580 1.00 0.00 O ATOM 0 H TYR A 16 -0.731 0.807 3.075 1.00 0.00 H new ATOM 0 HA TYR A 16 0.892 0.761 0.633 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.580 2.904 1.662 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.937 2.278 3.259 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.626 2.492 -0.100 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.030 2.784 4.132 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.978 3.149 -0.370 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.381 3.439 3.864 1.00 0.00 H new ATOM 0 HH TYR A 16 7.036 3.853 2.462 1.00 0.00 H new ATOM 232 N THR A 17 2.579 -0.898 1.307 1.00 0.00 N ATOM 233 CA THR A 17 3.590 -1.884 1.670 1.00 0.00 C ATOM 234 C THR A 17 4.845 -1.728 0.819 1.00 0.00 C ATOM 235 O THR A 17 4.785 -1.764 -0.413 1.00 0.00 O ATOM 236 CB THR A 17 3.030 -3.299 1.516 1.00 0.00 C ATOM 237 OG1 THR A 17 2.077 -3.350 0.468 1.00 0.00 O ATOM 238 CG2 THR A 17 2.359 -3.816 2.770 1.00 0.00 C ATOM 0 H THR A 17 2.441 -0.783 0.303 1.00 0.00 H new ATOM 0 HA THR A 17 3.861 -1.716 2.712 1.00 0.00 H new ATOM 0 HB THR A 17 3.892 -3.929 1.297 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.412 -4.043 0.664 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.984 -4.824 2.593 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.080 -3.835 3.587 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.529 -3.161 3.035 1.00 0.00 H new ATOM 246 N THR A 18 5.982 -1.557 1.486 1.00 0.00 N ATOM 247 CA THR A 18 7.259 -1.397 0.803 1.00 0.00 C ATOM 248 C THR A 18 8.078 -2.682 0.872 1.00 0.00 C ATOM 249 O THR A 18 8.417 -3.269 -0.155 1.00 0.00 O ATOM 250 CB THR A 18 8.047 -0.239 1.417 1.00 0.00 C ATOM 251 OG1 THR A 18 8.552 -0.596 2.691 1.00 0.00 O ATOM 252 CG2 THR A 18 7.224 1.020 1.584 1.00 0.00 C ATOM 0 H THR A 18 6.044 -1.526 2.504 1.00 0.00 H new ATOM 0 HA THR A 18 7.058 -1.174 -0.245 1.00 0.00 H new ATOM 0 HB THR A 18 8.856 -0.035 0.716 1.00 0.00 H new ATOM 0 HG1 THR A 18 9.054 0.157 3.067 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.842 1.803 2.024 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.861 1.349 0.610 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.376 0.816 2.238 1.00 0.00 H new ATOM 260 N LYS A 19 8.393 -3.113 2.089 1.00 0.00 N ATOM 261 CA LYS A 19 9.172 -4.329 2.291 1.00 0.00 C ATOM 262 C LYS A 19 8.319 -5.421 2.928 1.00 0.00 C ATOM 263 O LYS A 19 7.099 -5.205 3.081 1.00 0.00 O ATOM 264 CB LYS A 19 10.393 -4.038 3.168 1.00 0.00 C ATOM 265 CG LYS A 19 11.667 -4.707 2.677 1.00 0.00 C ATOM 266 CD LYS A 19 12.805 -4.539 3.670 1.00 0.00 C ATOM 267 CE LYS A 19 14.112 -5.082 3.116 1.00 0.00 C ATOM 268 NZ LYS A 19 15.193 -5.084 4.140 1.00 0.00 N ATOM 269 OXT LYS A 19 8.879 -6.484 3.268 1.00 0.00 O ATOM 0 H LYS A 19 8.121 -2.638 2.950 1.00 0.00 H new ATOM 0 HA LYS A 19 9.511 -4.681 1.317 1.00 0.00 H new ATOM 0 HB2 LYS A 19 10.551 -2.960 3.210 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.187 -4.370 4.186 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.481 -5.768 2.512 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.956 -4.281 1.716 1.00 0.00 H new ATOM 0 HD2 LYS A 19 12.923 -3.483 3.915 1.00 0.00 H new ATOM 0 HD3 LYS A 19 12.559 -5.056 4.598 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.957 -6.097 2.750 1.00 0.00 H new ATOM 0 HE3 LYS A 19 14.422 -4.479 2.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 16.067 -5.462 3.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 15.359 -4.112 4.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 14.909 -5.680 4.944 1.00 0.00 H new TER 283 LYS A 19