USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 139 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 ILE N :NH3+ 137:sc= -4.4! (180deg=-6.48!) USER MOD Single : A 10 HIS : no HD1:sc= -0.22 X(o=-0.22,f=-0.011) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 154:sc= -0.284 (180deg=-1.19) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 21:sc= 0.0624 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 4.154 -10.267 3.333 1.00 0.00 N ATOM 2 CA ILE A 1 3.517 -9.670 2.132 1.00 0.00 C ATOM 3 C ILE A 1 3.083 -8.232 2.397 1.00 0.00 C ATOM 4 O ILE A 1 2.553 -7.919 3.463 1.00 0.00 O ATOM 5 CB ILE A 1 2.289 -10.487 1.666 1.00 0.00 C ATOM 6 CG1 ILE A 1 1.166 -10.458 2.716 1.00 0.00 C ATOM 7 CG2 ILE A 1 2.695 -11.921 1.355 1.00 0.00 C ATOM 8 CD1 ILE A 1 1.508 -11.157 4.017 1.00 0.00 C ATOM 0 H1 ILE A 1 3.806 -11.238 3.464 1.00 0.00 H new ATOM 0 H2 ILE A 1 5.186 -10.283 3.207 1.00 0.00 H new ATOM 0 H3 ILE A 1 3.917 -9.698 4.171 1.00 0.00 H new ATOM 0 HA ILE A 1 4.269 -9.685 1.343 1.00 0.00 H new ATOM 0 HB ILE A 1 1.904 -10.026 0.756 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.913 -9.420 2.931 1.00 0.00 H new ATOM 0 HG13 ILE A 1 0.276 -10.922 2.291 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.821 -12.484 1.028 1.00 0.00 H new ATOM 0 HG22 ILE A 1 3.445 -11.923 0.564 1.00 0.00 H new ATOM 0 HG23 ILE A 1 3.111 -12.384 2.250 1.00 0.00 H new ATOM 0 HD11 ILE A 1 0.661 -11.089 4.700 1.00 0.00 H new ATOM 0 HD12 ILE A 1 1.731 -12.205 3.819 1.00 0.00 H new ATOM 0 HD13 ILE A 1 2.378 -10.680 4.469 1.00 0.00 H new ATOM 22 N CYS A 2 3.316 -7.359 1.420 1.00 0.00 N ATOM 23 CA CYS A 2 2.951 -5.954 1.551 1.00 0.00 C ATOM 24 C CYS A 2 1.436 -5.789 1.612 1.00 0.00 C ATOM 25 O CYS A 2 0.705 -6.319 0.771 1.00 0.00 O ATOM 26 CB CYS A 2 3.505 -5.146 0.377 1.00 0.00 C ATOM 27 SG CYS A 2 5.306 -5.296 0.140 1.00 0.00 S ATOM 0 H CYS A 2 3.755 -7.601 0.532 1.00 0.00 H new ATOM 0 HA CYS A 2 3.383 -5.582 2.480 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.003 -5.465 -0.536 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.257 -4.095 0.526 1.00 0.00 H new ATOM 32 N ILE A 3 0.961 -5.044 2.603 1.00 0.00 N ATOM 33 CA ILE A 3 -0.466 -4.813 2.746 1.00 0.00 C ATOM 34 C ILE A 3 -0.986 -3.974 1.586 1.00 0.00 C ATOM 35 O ILE A 3 -0.868 -2.748 1.578 1.00 0.00 O ATOM 36 CB ILE A 3 -0.811 -4.134 4.088 1.00 0.00 C ATOM 37 CG1 ILE A 3 -0.020 -2.832 4.261 1.00 0.00 C ATOM 38 CG2 ILE A 3 -0.536 -5.089 5.241 1.00 0.00 C ATOM 39 CD1 ILE A 3 -0.299 -2.115 5.566 1.00 0.00 C ATOM 0 H ILE A 3 1.540 -4.594 3.312 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.955 -5.787 2.735 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.872 -3.882 4.087 1.00 0.00 H new ATOM 0 HG12 ILE A 3 1.045 -3.054 4.200 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.254 -2.163 3.433 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.782 -4.601 6.184 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.147 -5.984 5.125 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.518 -5.366 5.240 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.297 -1.204 5.615 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.357 -1.860 5.622 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.038 -2.765 6.401 1.00 0.00 H new ATOM 51 N PHE A 4 -1.545 -4.654 0.594 1.00 0.00 N ATOM 52 CA PHE A 4 -2.077 -3.994 -0.593 1.00 0.00 C ATOM 53 C PHE A 4 -2.997 -2.840 -0.197 1.00 0.00 C ATOM 54 O PHE A 4 -4.126 -3.055 0.245 1.00 0.00 O ATOM 55 CB PHE A 4 -2.833 -5.015 -1.450 1.00 0.00 C ATOM 56 CG PHE A 4 -3.143 -4.554 -2.847 1.00 0.00 C ATOM 57 CD1 PHE A 4 -2.213 -3.835 -3.584 1.00 0.00 C ATOM 58 CD2 PHE A 4 -4.362 -4.858 -3.431 1.00 0.00 C ATOM 59 CE1 PHE A 4 -2.496 -3.427 -4.873 1.00 0.00 C ATOM 60 CE2 PHE A 4 -4.649 -4.455 -4.721 1.00 0.00 C ATOM 61 CZ PHE A 4 -3.715 -3.739 -5.442 1.00 0.00 C ATOM 0 H PHE A 4 -1.643 -5.669 0.587 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.251 -3.583 -1.174 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.243 -5.930 -1.506 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.768 -5.268 -0.950 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.257 -3.592 -3.145 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.097 -5.417 -2.871 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.765 -2.865 -5.435 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.603 -4.700 -5.165 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.937 -3.423 -6.451 1.00 0.00 H new ATOM 71 N CYS A 5 -2.493 -1.616 -0.342 1.00 0.00 N ATOM 72 CA CYS A 5 -3.249 -0.421 0.019 1.00 0.00 C ATOM 73 C CYS A 5 -4.094 0.095 -1.143 1.00 0.00 C ATOM 74 O CYS A 5 -3.590 0.800 -2.017 1.00 0.00 O ATOM 75 CB CYS A 5 -2.296 0.687 0.472 1.00 0.00 C ATOM 76 SG CYS A 5 -1.269 0.266 1.914 1.00 0.00 S ATOM 0 H CYS A 5 -1.560 -1.427 -0.709 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.919 -0.699 0.832 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.641 0.946 -0.360 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.881 1.576 0.707 1.00 0.00 H new ATOM 81 N CYS A 6 -5.380 -0.232 -1.134 1.00 0.00 N ATOM 82 CA CYS A 6 -6.286 0.230 -2.180 1.00 0.00 C ATOM 83 C CYS A 6 -6.917 1.563 -1.804 1.00 0.00 C ATOM 84 O CYS A 6 -8.138 1.682 -1.694 1.00 0.00 O ATOM 85 CB CYS A 6 -7.365 -0.810 -2.476 1.00 0.00 C ATOM 86 SG CYS A 6 -6.973 -1.892 -3.887 1.00 0.00 S ATOM 0 H CYS A 6 -5.818 -0.812 -0.419 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.698 0.373 -3.086 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.517 -1.425 -1.589 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -8.307 -0.297 -2.673 1.00 0.00 H new ATOM 91 N GLY A 7 -6.067 2.562 -1.615 1.00 0.00 N ATOM 92 CA GLY A 7 -6.536 3.888 -1.258 1.00 0.00 C ATOM 93 C GLY A 7 -7.183 3.939 0.112 1.00 0.00 C ATOM 94 O GLY A 7 -8.181 4.633 0.307 1.00 0.00 O ATOM 0 H GLY A 7 -5.054 2.478 -1.703 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.697 4.583 -1.283 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.253 4.227 -2.005 1.00 0.00 H new ATOM 98 N CYS A 8 -6.611 3.212 1.067 1.00 0.00 N ATOM 99 CA CYS A 8 -7.141 3.191 2.426 1.00 0.00 C ATOM 100 C CYS A 8 -6.792 4.460 3.149 1.00 0.00 C ATOM 101 O CYS A 8 -7.619 5.084 3.815 1.00 0.00 O ATOM 102 CB CYS A 8 -6.527 2.044 3.250 1.00 0.00 C ATOM 103 SG CYS A 8 -4.777 2.316 3.780 1.00 0.00 S ATOM 0 H CYS A 8 -5.784 2.632 0.926 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.220 3.067 2.334 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.140 1.885 4.138 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.575 1.128 2.662 1.00 0.00 H new ATOM 108 N CYS A 9 -5.516 4.751 3.094 1.00 0.00 N ATOM 109 CA CYS A 9 -4.948 5.845 3.815 1.00 0.00 C ATOM 110 C CYS A 9 -4.105 6.750 2.917 1.00 0.00 C ATOM 111 O CYS A 9 -4.324 7.960 2.859 1.00 0.00 O ATOM 112 CB CYS A 9 -4.123 5.187 4.909 1.00 0.00 C ATOM 113 SG CYS A 9 -4.836 3.571 5.445 1.00 0.00 S ATOM 0 H CYS A 9 -4.841 4.224 2.539 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.710 6.509 4.223 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.105 5.032 4.551 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.060 5.857 5.767 1.00 0.00 H new ATOM 118 N HIS A 10 -3.141 6.151 2.223 1.00 0.00 N ATOM 119 CA HIS A 10 -2.263 6.898 1.327 1.00 0.00 C ATOM 120 C HIS A 10 -2.994 7.271 0.035 1.00 0.00 C ATOM 121 O HIS A 10 -4.162 7.659 0.066 1.00 0.00 O ATOM 122 CB HIS A 10 -1.009 6.075 1.012 1.00 0.00 C ATOM 123 CG HIS A 10 -0.194 5.722 2.221 1.00 0.00 C ATOM 124 ND1 HIS A 10 0.964 4.976 2.154 1.00 0.00 N ATOM 125 CD2 HIS A 10 -0.371 6.017 3.531 1.00 0.00 C ATOM 126 CE1 HIS A 10 1.461 4.826 3.368 1.00 0.00 C ATOM 127 NE2 HIS A 10 0.670 5.450 4.222 1.00 0.00 N ATOM 0 H HIS A 10 -2.948 5.150 2.264 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.964 7.820 1.826 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.307 5.157 0.506 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -0.384 6.635 0.316 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.182 6.592 3.954 1.00 0.00 H new ATOM 0 HE1 HIS A 10 2.361 4.285 3.620 1.00 0.00 H new ATOM 0 HE2 HIS A 10 0.810 5.502 5.231 1.00 0.00 H new ATOM 136 N ARG A 11 -2.303 7.147 -1.098 1.00 0.00 N ATOM 137 CA ARG A 11 -2.893 7.466 -2.393 1.00 0.00 C ATOM 138 C ARG A 11 -4.109 6.588 -2.666 1.00 0.00 C ATOM 139 O ARG A 11 -4.147 5.425 -2.266 1.00 0.00 O ATOM 140 CB ARG A 11 -1.861 7.299 -3.514 1.00 0.00 C ATOM 141 CG ARG A 11 -0.818 8.409 -3.566 1.00 0.00 C ATOM 142 CD ARG A 11 0.067 8.420 -2.329 1.00 0.00 C ATOM 143 NE ARG A 11 1.012 9.534 -2.347 1.00 0.00 N ATOM 144 CZ ARG A 11 1.909 9.759 -1.393 1.00 0.00 C ATOM 145 NH1 ARG A 11 1.999 8.940 -0.353 1.00 0.00 N ATOM 146 NH2 ARG A 11 2.721 10.803 -1.478 1.00 0.00 N ATOM 0 H ARG A 11 -1.335 6.828 -1.143 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.216 8.507 -2.367 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.353 6.343 -3.387 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.382 7.259 -4.471 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.198 8.282 -4.454 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.319 9.372 -3.662 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.556 8.486 -1.437 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.615 7.480 -2.266 1.00 0.00 H new ATOM 0 HE ARG A 11 0.981 10.177 -3.138 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.378 8.134 -0.284 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.689 9.117 0.377 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.658 11.435 -2.276 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.409 10.975 -0.745 1.00 0.00 H new ATOM 160 N SER A 12 -5.100 7.155 -3.348 1.00 0.00 N ATOM 161 CA SER A 12 -6.323 6.431 -3.675 1.00 0.00 C ATOM 162 C SER A 12 -6.010 5.189 -4.497 1.00 0.00 C ATOM 163 O SER A 12 -6.638 4.143 -4.328 1.00 0.00 O ATOM 164 CB SER A 12 -7.287 7.337 -4.443 1.00 0.00 C ATOM 165 OG SER A 12 -8.482 6.649 -4.771 1.00 0.00 O ATOM 0 H SER A 12 -5.079 8.117 -3.686 1.00 0.00 H new ATOM 0 HA SER A 12 -6.795 6.120 -2.743 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.523 8.215 -3.842 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.807 7.694 -5.354 1.00 0.00 H new ATOM 0 HG SER A 12 -9.082 7.250 -5.260 1.00 0.00 H new ATOM 171 N LYS A 13 -5.037 5.315 -5.388 1.00 0.00 N ATOM 172 CA LYS A 13 -4.634 4.205 -6.245 1.00 0.00 C ATOM 173 C LYS A 13 -4.085 3.047 -5.416 1.00 0.00 C ATOM 174 O LYS A 13 -3.276 3.248 -4.509 1.00 0.00 O ATOM 175 CB LYS A 13 -3.585 4.670 -7.254 1.00 0.00 C ATOM 176 CG LYS A 13 -4.074 5.782 -8.169 1.00 0.00 C ATOM 177 CD LYS A 13 -2.994 6.226 -9.144 1.00 0.00 C ATOM 178 CE LYS A 13 -2.584 5.099 -10.080 1.00 0.00 C ATOM 179 NZ LYS A 13 -1.527 5.529 -11.036 1.00 0.00 N ATOM 0 H LYS A 13 -4.510 6.175 -5.538 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.515 3.855 -6.783 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -2.702 5.015 -6.715 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.275 3.820 -7.862 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.947 5.438 -8.725 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.394 6.633 -7.568 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.357 7.071 -9.729 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.123 6.573 -8.589 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.222 4.254 -9.494 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.456 4.752 -10.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.275 4.733 -11.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.881 6.319 -11.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.685 5.836 -10.508 1.00 0.00 H new ATOM 193 N CYS A 14 -4.530 1.835 -5.736 1.00 0.00 N ATOM 194 CA CYS A 14 -4.084 0.639 -5.025 1.00 0.00 C ATOM 195 C CYS A 14 -2.572 0.464 -5.142 1.00 0.00 C ATOM 196 O CYS A 14 -1.984 0.746 -6.186 1.00 0.00 O ATOM 197 CB CYS A 14 -4.790 -0.603 -5.572 1.00 0.00 C ATOM 198 SG CYS A 14 -6.606 -0.583 -5.402 1.00 0.00 S ATOM 0 H CYS A 14 -5.200 1.654 -6.484 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.340 0.762 -3.973 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.538 -0.712 -6.627 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.400 -1.482 -5.059 1.00 0.00 H new ATOM 203 N GLY A 15 -1.953 -0.008 -4.063 1.00 0.00 N ATOM 204 CA GLY A 15 -0.515 -0.218 -4.062 1.00 0.00 C ATOM 205 C GLY A 15 -0.036 -0.934 -2.813 1.00 0.00 C ATOM 206 O GLY A 15 -0.319 -0.505 -1.696 1.00 0.00 O ATOM 0 H GLY A 15 -2.421 -0.249 -3.189 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.235 -0.799 -4.941 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.010 0.745 -4.142 1.00 0.00 H new ATOM 210 N MET A 16 0.692 -2.031 -3.010 1.00 0.00 N ATOM 211 CA MET A 16 1.217 -2.824 -1.902 1.00 0.00 C ATOM 212 C MET A 16 2.035 -1.960 -0.945 1.00 0.00 C ATOM 213 O MET A 16 2.797 -1.094 -1.376 1.00 0.00 O ATOM 214 CB MET A 16 2.081 -3.970 -2.437 1.00 0.00 C ATOM 215 CG MET A 16 1.352 -4.903 -3.395 1.00 0.00 C ATOM 216 SD MET A 16 1.086 -4.180 -5.027 1.00 0.00 S ATOM 217 CE MET A 16 2.773 -3.866 -5.538 1.00 0.00 C ATOM 0 H MET A 16 0.933 -2.392 -3.933 1.00 0.00 H new ATOM 0 HA MET A 16 0.371 -3.236 -1.352 1.00 0.00 H new ATOM 0 HB2 MET A 16 2.949 -3.550 -2.946 1.00 0.00 H new ATOM 0 HB3 MET A 16 2.456 -4.552 -1.595 1.00 0.00 H new ATOM 0 HG2 MET A 16 1.925 -5.824 -3.502 1.00 0.00 H new ATOM 0 HG3 MET A 16 0.389 -5.175 -2.964 1.00 0.00 H new ATOM 0 HE1 MET A 16 2.830 -3.867 -6.627 1.00 0.00 H new ATOM 0 HE2 MET A 16 3.093 -2.896 -5.159 1.00 0.00 H new ATOM 0 HE3 MET A 16 3.424 -4.644 -5.140 1.00 0.00 H new ATOM 227 N CYS A 17 1.868 -2.195 0.357 1.00 0.00 N ATOM 228 CA CYS A 17 2.595 -1.424 1.366 1.00 0.00 C ATOM 229 C CYS A 17 3.406 -2.325 2.296 1.00 0.00 C ATOM 230 O CYS A 17 2.853 -3.177 2.990 1.00 0.00 O ATOM 231 CB CYS A 17 1.620 -0.596 2.206 1.00 0.00 C ATOM 232 SG CYS A 17 0.625 0.600 1.262 1.00 0.00 S ATOM 0 H CYS A 17 1.242 -2.906 0.735 1.00 0.00 H new ATOM 0 HA CYS A 17 3.283 -0.768 0.832 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.947 -1.275 2.730 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.185 -0.057 2.967 1.00 0.00 H new ATOM 237 N CYS A 18 4.718 -2.107 2.328 1.00 0.00 N ATOM 238 CA CYS A 18 5.608 -2.872 3.198 1.00 0.00 C ATOM 239 C CYS A 18 6.361 -1.951 4.150 1.00 0.00 C ATOM 240 O CYS A 18 6.748 -0.843 3.775 1.00 0.00 O ATOM 241 CB CYS A 18 6.602 -3.705 2.384 1.00 0.00 C ATOM 242 SG CYS A 18 6.036 -5.401 2.027 1.00 0.00 S ATOM 0 H CYS A 18 5.190 -1.404 1.759 1.00 0.00 H new ATOM 0 HA CYS A 18 4.987 -3.551 3.782 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.802 -3.194 1.442 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.547 -3.755 2.926 1.00 0.00 H new ATOM 247 N LYS A 19 6.560 -2.418 5.381 1.00 0.00 N ATOM 248 CA LYS A 19 7.266 -1.648 6.404 1.00 0.00 C ATOM 249 C LYS A 19 8.470 -0.915 5.814 1.00 0.00 C ATOM 250 O LYS A 19 9.205 -1.467 4.994 1.00 0.00 O ATOM 251 CB LYS A 19 7.732 -2.567 7.542 1.00 0.00 C ATOM 252 CG LYS A 19 8.855 -3.526 7.153 1.00 0.00 C ATOM 253 CD LYS A 19 8.401 -4.556 6.130 1.00 0.00 C ATOM 254 CE LYS A 19 9.540 -5.476 5.722 1.00 0.00 C ATOM 255 NZ LYS A 19 9.088 -6.537 4.782 1.00 0.00 N ATOM 0 H LYS A 19 6.239 -3.334 5.696 1.00 0.00 H new ATOM 0 HA LYS A 19 6.569 -0.909 6.799 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.068 -1.951 8.376 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.880 -3.148 7.897 1.00 0.00 H new ATOM 0 HG2 LYS A 19 9.692 -2.958 6.747 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.219 -4.037 8.044 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.585 -5.148 6.545 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.010 -4.047 5.249 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.330 -4.889 5.254 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.970 -5.938 6.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.894 -7.143 4.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.352 -7.113 5.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.701 -6.098 3.922 1.00 0.00 H new ATOM 269 N THR A 20 8.659 0.333 6.233 1.00 0.00 N ATOM 270 CA THR A 20 9.767 1.146 5.746 1.00 0.00 C ATOM 271 C THR A 20 11.108 0.487 6.051 1.00 0.00 C ATOM 272 O THR A 20 11.989 0.503 5.166 1.00 0.00 O ATOM 273 CB THR A 20 9.748 2.554 6.370 1.00 0.00 C ATOM 274 OG1 THR A 20 9.868 2.460 7.795 1.00 0.00 O ATOM 275 CG2 THR A 20 8.464 3.287 6.011 1.00 0.00 C ATOM 276 OXT THR A 20 11.268 -0.038 7.174 1.00 0.00 O ATOM 0 H THR A 20 8.058 0.803 6.910 1.00 0.00 H new ATOM 0 HA THR A 20 9.644 1.233 4.666 1.00 0.00 H new ATOM 0 HB THR A 20 10.592 3.116 5.971 1.00 0.00 H new ATOM 0 HG1 THR A 20 10.261 1.595 8.034 1.00 0.00 H new ATOM 0 HG21 THR A 20 8.473 4.279 6.463 1.00 0.00 H new ATOM 0 HG22 THR A 20 8.390 3.382 4.928 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.608 2.726 6.385 1.00 0.00 H new