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 Single : A 5 LYS NZ :NH3+ 148:sc= -2.94! (180deg=-5.12!) USER MOD Single : A 8 HIS :FLIP no HD1:sc= -0.57 F(o=-1.6!,f=-0.57) USER MOD Single : A 16 TYR OH : rot 180:sc= -0.544 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 4 6.791 -6.176 -6.073 1.00 0.00 N ATOM 2 CA ARG A 4 7.794 -5.652 -5.110 1.00 0.00 C ATOM 3 C ARG A 4 7.135 -4.772 -4.052 1.00 0.00 C ATOM 4 O ARG A 4 6.927 -5.200 -2.916 1.00 0.00 O ATOM 5 CB ARG A 4 8.842 -4.851 -5.886 1.00 0.00 C ATOM 6 CG ARG A 4 9.764 -5.714 -6.731 1.00 0.00 C ATOM 7 CD ARG A 4 9.282 -5.802 -8.170 1.00 0.00 C ATOM 8 NE ARG A 4 9.592 -4.591 -8.927 1.00 0.00 N ATOM 9 CZ ARG A 4 10.803 -4.300 -9.397 1.00 0.00 C ATOM 10 NH1 ARG A 4 11.820 -5.128 -9.192 1.00 0.00 N ATOM 11 NH2 ARG A 4 10.998 -3.177 -10.075 1.00 0.00 N ATOM 0 HA ARG A 4 8.266 -6.488 -4.594 1.00 0.00 H new ATOM 0 HB2 ARG A 4 8.335 -4.135 -6.533 1.00 0.00 H new ATOM 0 HB3 ARG A 4 9.442 -4.275 -5.181 1.00 0.00 H new ATOM 0 HG2 ARG A 4 10.772 -5.301 -6.709 1.00 0.00 H new ATOM 0 HG3 ARG A 4 9.820 -6.715 -6.303 1.00 0.00 H new ATOM 0 HD2 ARG A 4 9.745 -6.661 -8.655 1.00 0.00 H new ATOM 0 HD3 ARG A 4 8.205 -5.971 -8.182 1.00 0.00 H new ATOM 0 HE ARG A 4 8.836 -3.930 -9.106 1.00 0.00 H new ATOM 0 HH11 ARG A 4 11.676 -5.993 -8.672 1.00 0.00 H new ATOM 0 HH12 ARG A 4 12.745 -4.899 -9.555 1.00 0.00 H new ATOM 0 HH21 ARG A 4 10.220 -2.537 -10.236 1.00 0.00 H new ATOM 0 HH22 ARG A 4 11.926 -2.953 -10.435 1.00 0.00 H new ATOM 27 N LYS A 5 6.807 -3.540 -4.431 1.00 0.00 N ATOM 28 CA LYS A 5 6.175 -2.600 -3.520 1.00 0.00 C ATOM 29 C LYS A 5 4.765 -2.265 -3.996 1.00 0.00 C ATOM 30 O LYS A 5 4.466 -2.348 -5.187 1.00 0.00 O ATOM 31 CB LYS A 5 7.021 -1.329 -3.425 1.00 0.00 C ATOM 32 CG LYS A 5 6.243 -0.094 -3.012 1.00 0.00 C ATOM 33 CD LYS A 5 7.172 1.053 -2.645 1.00 0.00 C ATOM 34 CE LYS A 5 6.591 1.914 -1.535 1.00 0.00 C ATOM 35 NZ LYS A 5 6.420 3.330 -1.964 1.00 0.00 N ATOM 0 H LYS A 5 6.971 -3.171 -5.368 1.00 0.00 H new ATOM 0 HA LYS A 5 6.103 -3.055 -2.532 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.826 -1.494 -2.709 1.00 0.00 H new ATOM 0 HB3 LYS A 5 7.488 -1.144 -4.392 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.588 0.214 -3.827 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.604 -0.333 -2.162 1.00 0.00 H new ATOM 0 HD2 LYS A 5 8.136 0.654 -2.329 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.355 1.669 -3.525 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.627 1.509 -1.228 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.246 1.875 -0.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.596 3.742 -1.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.273 3.873 -1.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.272 3.366 -2.993 1.00 0.00 H new ATOM 49 N ARG A 6 3.906 -1.879 -3.061 1.00 0.00 N ATOM 50 CA ARG A 6 2.534 -1.525 -3.393 1.00 0.00 C ATOM 51 C ARG A 6 1.937 -0.608 -2.332 1.00 0.00 C ATOM 52 O ARG A 6 1.887 -0.958 -1.152 1.00 0.00 O ATOM 53 CB ARG A 6 1.678 -2.785 -3.539 1.00 0.00 C ATOM 54 CG ARG A 6 1.573 -3.287 -4.971 1.00 0.00 C ATOM 55 CD ARG A 6 0.748 -4.561 -5.053 1.00 0.00 C ATOM 56 NE ARG A 6 0.093 -4.707 -6.350 1.00 0.00 N ATOM 57 CZ ARG A 6 -1.026 -4.070 -6.690 1.00 0.00 C ATOM 58 NH1 ARG A 6 -1.612 -3.241 -5.835 1.00 0.00 N ATOM 59 NH2 ARG A 6 -1.559 -4.261 -7.889 1.00 0.00 N ATOM 0 H ARG A 6 4.135 -1.804 -2.070 1.00 0.00 H new ATOM 0 HA ARG A 6 2.544 -0.992 -4.344 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.099 -3.574 -2.916 1.00 0.00 H new ATOM 0 HB3 ARG A 6 0.677 -2.580 -3.160 1.00 0.00 H new ATOM 0 HG2 ARG A 6 1.120 -2.517 -5.596 1.00 0.00 H new ATOM 0 HG3 ARG A 6 2.571 -3.472 -5.367 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.392 -5.422 -4.873 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.005 -4.556 -4.265 1.00 0.00 H new ATOM 0 HE ARG A 6 0.517 -5.333 -7.035 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -1.205 -3.089 -4.912 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -2.469 -2.756 -6.101 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.112 -4.896 -8.551 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -2.416 -3.773 -8.150 1.00 0.00 H new ATOM 73 N ILE A 7 1.486 0.569 -2.755 1.00 0.00 N ATOM 74 CA ILE A 7 0.894 1.536 -1.836 1.00 0.00 C ATOM 75 C ILE A 7 -0.418 2.085 -2.387 1.00 0.00 C ATOM 76 O ILE A 7 -0.430 2.812 -3.381 1.00 0.00 O ATOM 77 CB ILE A 7 1.847 2.718 -1.553 1.00 0.00 C ATOM 78 CG1 ILE A 7 3.309 2.278 -1.675 1.00 0.00 C ATOM 79 CG2 ILE A 7 1.577 3.294 -0.172 1.00 0.00 C ATOM 80 CD1 ILE A 7 3.904 2.547 -3.040 1.00 0.00 C ATOM 0 H ILE A 7 1.519 0.876 -3.727 1.00 0.00 H new ATOM 0 HA ILE A 7 0.707 1.002 -0.904 1.00 0.00 H new ATOM 0 HB ILE A 7 1.663 3.494 -2.296 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.901 2.796 -0.920 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.379 1.212 -1.460 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.256 4.126 0.014 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.547 3.647 -0.120 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.734 2.522 0.581 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.941 2.211 -3.057 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.335 2.008 -3.798 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.865 3.616 -3.250 1.00 0.00 H new ATOM 92 N HIS A 8 -1.521 1.735 -1.732 1.00 0.00 N ATOM 93 CA HIS A 8 -2.837 2.194 -2.152 1.00 0.00 C ATOM 94 C HIS A 8 -3.683 2.567 -0.936 1.00 0.00 C ATOM 95 O HIS A 8 -3.854 1.766 -0.018 1.00 0.00 O ATOM 96 CB HIS A 8 -3.534 1.106 -2.979 1.00 0.00 C ATOM 97 CG HIS A 8 -5.003 1.334 -3.170 1.00 0.00 C ATOM 98 ND1 HIS A 8 -6.017 1.341 -2.275 1.00 0.00 N flip ATOM 99 CD2 HIS A 8 -5.575 1.591 -4.398 1.00 0.00 C flip ATOM 100 CE1 HIS A 8 -7.172 1.598 -2.970 1.00 0.00 C flip ATOM 101 NE2 HIS A 8 -6.879 1.746 -4.249 1.00 0.00 N flip ATOM 0 H HIS A 8 -1.527 1.134 -0.908 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.719 3.082 -2.773 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.056 1.045 -3.957 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.387 0.143 -2.491 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -5.041 1.656 -5.335 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -8.160 1.668 -2.540 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -7.545 1.946 -4.995 1.00 0.00 H new ATOM 110 N ILE A 9 -4.206 3.790 -0.935 1.00 0.00 N ATOM 111 CA ILE A 9 -5.029 4.265 0.170 1.00 0.00 C ATOM 112 C ILE A 9 -6.479 4.455 -0.260 1.00 0.00 C ATOM 113 O ILE A 9 -6.765 5.161 -1.229 1.00 0.00 O ATOM 114 CB ILE A 9 -4.498 5.595 0.736 1.00 0.00 C ATOM 115 CG1 ILE A 9 -2.994 5.499 0.999 1.00 0.00 C ATOM 116 CG2 ILE A 9 -5.241 5.964 2.011 1.00 0.00 C ATOM 117 CD1 ILE A 9 -2.146 5.855 -0.204 1.00 0.00 C ATOM 0 H ILE A 9 -4.074 4.468 -1.686 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.981 3.501 0.946 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.670 6.379 -0.001 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.735 6.161 1.825 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.753 4.484 1.316 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.854 6.906 2.398 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -6.304 6.070 1.795 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -5.098 5.180 2.755 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.091 5.765 0.055 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.377 5.177 -1.026 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.359 6.880 -0.509 1.00 0.00 H new ATOM 129 N GLY A 10 -7.392 3.823 0.469 1.00 0.00 N ATOM 130 CA GLY A 10 -8.805 3.935 0.155 1.00 0.00 C ATOM 131 C GLY A 10 -9.525 4.896 1.080 1.00 0.00 C ATOM 132 O GLY A 10 -8.934 5.872 1.543 1.00 0.00 O ATOM 0 H GLY A 10 -7.179 3.234 1.274 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.920 4.271 -0.876 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.269 2.951 0.224 1.00 0.00 H new ATOM 136 N PRO A 11 -10.809 4.641 1.381 1.00 0.00 N ATOM 137 CA PRO A 11 -11.589 5.498 2.270 1.00 0.00 C ATOM 138 C PRO A 11 -11.189 5.300 3.726 1.00 0.00 C ATOM 139 O PRO A 11 -11.980 4.835 4.546 1.00 0.00 O ATOM 140 CB PRO A 11 -13.027 5.040 2.033 1.00 0.00 C ATOM 141 CG PRO A 11 -12.917 3.622 1.586 1.00 0.00 C ATOM 142 CD PRO A 11 -11.590 3.492 0.884 1.00 0.00 C ATOM 0 HA PRO A 11 -11.438 6.559 2.069 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -13.621 5.121 2.943 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -13.516 5.654 1.277 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -12.973 2.942 2.436 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -13.737 3.363 0.916 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -11.104 2.546 1.122 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -11.706 3.527 -0.199 1.00 0.00 H new ATOM 150 N GLY A 12 -9.940 5.637 4.031 1.00 0.00 N ATOM 151 CA GLY A 12 -9.432 5.470 5.377 1.00 0.00 C ATOM 152 C GLY A 12 -8.720 4.140 5.544 1.00 0.00 C ATOM 153 O GLY A 12 -8.474 3.693 6.665 1.00 0.00 O ATOM 0 H GLY A 12 -9.270 6.024 3.366 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.745 6.283 5.611 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.256 5.534 6.088 1.00 0.00 H new ATOM 157 N ARG A 13 -8.394 3.506 4.418 1.00 0.00 N ATOM 158 CA ARG A 13 -7.713 2.217 4.426 1.00 0.00 C ATOM 159 C ARG A 13 -6.397 2.298 3.656 1.00 0.00 C ATOM 160 O ARG A 13 -6.365 2.100 2.441 1.00 0.00 O ATOM 161 CB ARG A 13 -8.608 1.128 3.818 1.00 0.00 C ATOM 162 CG ARG A 13 -9.807 1.667 3.049 1.00 0.00 C ATOM 163 CD ARG A 13 -10.908 2.128 3.987 1.00 0.00 C ATOM 164 NE ARG A 13 -11.824 1.044 4.338 1.00 0.00 N ATOM 165 CZ ARG A 13 -11.703 0.288 5.428 1.00 0.00 C ATOM 166 NH1 ARG A 13 -10.705 0.484 6.281 1.00 0.00 N ATOM 167 NH2 ARG A 13 -12.588 -0.671 5.667 1.00 0.00 N ATOM 0 H ARG A 13 -8.593 3.869 3.486 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.498 1.956 5.462 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -8.008 0.511 3.149 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -8.965 0.478 4.617 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.492 2.499 2.419 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -10.193 0.893 2.386 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.463 2.534 4.895 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.468 2.937 3.518 1.00 0.00 H new ATOM 0 HE ARG A 13 -12.604 0.855 3.709 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -10.021 1.220 6.105 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -10.622 -0.101 7.112 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.358 -0.828 5.017 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -12.498 -1.252 6.501 1.00 0.00 H new ATOM 181 N ALA A 14 -5.316 2.590 4.369 1.00 0.00 N ATOM 182 CA ALA A 14 -3.999 2.697 3.750 1.00 0.00 C ATOM 183 C ALA A 14 -3.340 1.328 3.614 1.00 0.00 C ATOM 184 O ALA A 14 -3.011 0.686 4.611 1.00 0.00 O ATOM 185 CB ALA A 14 -3.113 3.633 4.558 1.00 0.00 C ATOM 0 H ALA A 14 -5.324 2.757 5.375 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.128 3.108 2.749 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.133 3.704 4.086 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.570 4.622 4.598 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.001 3.244 5.570 1.00 0.00 H new ATOM 191 N PHE A 15 -3.149 0.890 2.375 1.00 0.00 N ATOM 192 CA PHE A 15 -2.527 -0.402 2.108 1.00 0.00 C ATOM 193 C PHE A 15 -1.046 -0.232 1.780 1.00 0.00 C ATOM 194 O PHE A 15 -0.625 -0.424 0.638 1.00 0.00 O ATOM 195 CB PHE A 15 -3.242 -1.109 0.954 1.00 0.00 C ATOM 196 CG PHE A 15 -4.597 -1.639 1.323 1.00 0.00 C ATOM 197 CD1 PHE A 15 -4.738 -2.568 2.343 1.00 0.00 C ATOM 198 CD2 PHE A 15 -5.730 -1.212 0.649 1.00 0.00 C ATOM 199 CE1 PHE A 15 -5.984 -3.058 2.685 1.00 0.00 C ATOM 200 CE2 PHE A 15 -6.979 -1.699 0.987 1.00 0.00 C ATOM 201 CZ PHE A 15 -7.106 -2.623 2.005 1.00 0.00 C ATOM 0 H PHE A 15 -3.416 1.410 1.539 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.615 -1.014 3.006 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.347 -0.413 0.122 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.621 -1.934 0.603 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.864 -2.912 2.876 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.636 -0.491 -0.149 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.081 -3.780 3.482 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -7.855 -1.357 0.455 1.00 0.00 H new ATOM 0 HZ PHE A 15 -8.081 -3.005 2.270 1.00 0.00 H new ATOM 211 N TYR A 16 -0.260 0.130 2.789 1.00 0.00 N ATOM 212 CA TYR A 16 1.174 0.327 2.609 1.00 0.00 C ATOM 213 C TYR A 16 1.938 -0.970 2.858 1.00 0.00 C ATOM 214 O TYR A 16 2.039 -1.433 3.994 1.00 0.00 O ATOM 215 CB TYR A 16 1.678 1.421 3.552 1.00 0.00 C ATOM 216 CG TYR A 16 3.154 1.715 3.408 1.00 0.00 C ATOM 217 CD1 TYR A 16 4.096 1.022 4.157 1.00 0.00 C ATOM 218 CD2 TYR A 16 3.605 2.686 2.524 1.00 0.00 C ATOM 219 CE1 TYR A 16 5.446 1.288 4.028 1.00 0.00 C ATOM 220 CE2 TYR A 16 4.953 2.959 2.388 1.00 0.00 C ATOM 221 CZ TYR A 16 5.869 2.257 3.143 1.00 0.00 C ATOM 222 OH TYR A 16 7.212 2.525 3.011 1.00 0.00 O ATOM 0 H TYR A 16 -0.592 0.293 3.740 1.00 0.00 H new ATOM 0 HA TYR A 16 1.349 0.635 1.578 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.115 2.336 3.367 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.474 1.124 4.581 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.768 0.263 4.852 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.890 3.238 1.932 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.166 0.740 4.617 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.287 3.717 1.695 1.00 0.00 H new ATOM 0 HH TYR A 16 7.340 3.233 2.346 1.00 0.00 H new ATOM 232 N THR A 17 2.471 -1.551 1.788 1.00 0.00 N ATOM 233 CA THR A 17 3.226 -2.795 1.891 1.00 0.00 C ATOM 234 C THR A 17 4.412 -2.794 0.933 1.00 0.00 C ATOM 235 O THR A 17 4.276 -3.141 -0.240 1.00 0.00 O ATOM 236 CB THR A 17 2.318 -3.991 1.597 1.00 0.00 C ATOM 237 OG1 THR A 17 3.082 -5.172 1.438 1.00 0.00 O ATOM 238 CG2 THR A 17 1.482 -3.814 0.348 1.00 0.00 C ATOM 0 H THR A 17 2.394 -1.181 0.841 1.00 0.00 H new ATOM 0 HA THR A 17 3.607 -2.877 2.909 1.00 0.00 H new ATOM 0 HB THR A 17 1.650 -4.065 2.455 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.484 -5.926 1.252 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.861 -4.697 0.197 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.844 -2.937 0.458 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.137 -3.680 -0.513 1.00 0.00 H new ATOM 246 N THR A 18 5.576 -2.401 1.441 1.00 0.00 N ATOM 247 CA THR A 18 6.788 -2.354 0.631 1.00 0.00 C ATOM 248 C THR A 18 7.664 -3.575 0.892 1.00 0.00 C ATOM 249 O THR A 18 7.254 -4.509 1.582 1.00 0.00 O ATOM 250 CB THR A 18 7.577 -1.076 0.924 1.00 0.00 C ATOM 251 OG1 THR A 18 8.320 -1.211 2.123 1.00 0.00 O ATOM 252 CG2 THR A 18 6.701 0.151 1.062 1.00 0.00 C ATOM 0 H THR A 18 5.705 -2.110 2.410 1.00 0.00 H new ATOM 0 HA THR A 18 6.492 -2.357 -0.418 1.00 0.00 H new ATOM 0 HB THR A 18 8.233 -0.938 0.065 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.819 -0.385 2.293 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.324 1.021 1.269 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.150 0.311 0.135 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.997 0.005 1.881 1.00 0.00 H new ATOM 260 N LYS A 19 8.872 -3.560 0.338 1.00 0.00 N ATOM 261 CA LYS A 19 9.807 -4.665 0.513 1.00 0.00 C ATOM 262 C LYS A 19 11.133 -4.371 -0.183 1.00 0.00 C ATOM 263 O LYS A 19 11.124 -4.183 -1.418 1.00 0.00 O ATOM 264 CB LYS A 19 9.205 -5.964 -0.032 1.00 0.00 C ATOM 265 CG LYS A 19 9.266 -7.121 0.952 1.00 0.00 C ATOM 266 CD LYS A 19 8.434 -8.301 0.479 1.00 0.00 C ATOM 267 CE LYS A 19 6.970 -8.135 0.853 1.00 0.00 C ATOM 268 NZ LYS A 19 6.244 -9.436 0.848 1.00 0.00 N ATOM 269 OXT LYS A 19 12.169 -4.332 0.514 1.00 0.00 O ATOM 0 H LYS A 19 9.226 -2.795 -0.236 1.00 0.00 H new ATOM 0 HA LYS A 19 9.996 -4.782 1.580 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.165 -5.786 -0.307 1.00 0.00 H new ATOM 0 HB3 LYS A 19 9.732 -6.245 -0.944 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.302 -7.434 1.083 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.908 -6.790 1.927 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.525 -8.402 -0.602 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.821 -9.220 0.919 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.897 -7.682 1.842 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.492 -7.450 0.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.249 -9.279 1.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.291 -9.856 -0.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.684 -10.082 1.534 1.00 0.00 H new TER 283 LYS A 19