USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=5 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+ 144:sc= -0.419 (180deg=-0.809) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -168:sc= -0.0357 (180deg=-0.26) USER MOD Single : A 16 MET CE :methyl 157:sc= -0.334 (180deg=-1.13) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 24:sc= 0.501 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.862 -10.811 3.401 1.00 0.00 N ATOM 2 CA ILE A 1 3.560 -10.070 2.149 1.00 0.00 C ATOM 3 C ILE A 1 3.141 -8.632 2.441 1.00 0.00 C ATOM 4 O ILE A 1 2.492 -8.352 3.450 1.00 0.00 O ATOM 5 CB ILE A 1 2.465 -10.780 1.320 1.00 0.00 C ATOM 6 CG1 ILE A 1 1.236 -11.116 2.178 1.00 0.00 C ATOM 7 CG2 ILE A 1 3.025 -12.043 0.684 1.00 0.00 C ATOM 8 CD1 ILE A 1 0.327 -9.935 2.449 1.00 0.00 C ATOM 0 H1 ILE A 1 3.553 -11.799 3.303 1.00 0.00 H new ATOM 0 H2 ILE A 1 4.886 -10.785 3.582 1.00 0.00 H new ATOM 0 H3 ILE A 1 3.359 -10.368 4.196 1.00 0.00 H new ATOM 0 HA ILE A 1 4.479 -10.052 1.562 1.00 0.00 H new ATOM 0 HB ILE A 1 2.144 -10.095 0.535 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.661 -11.896 1.679 1.00 0.00 H new ATOM 0 HG13 ILE A 1 1.573 -11.527 3.130 1.00 0.00 H new ATOM 0 HG21 ILE A 1 2.245 -12.534 0.103 1.00 0.00 H new ATOM 0 HG22 ILE A 1 3.856 -11.783 0.029 1.00 0.00 H new ATOM 0 HG23 ILE A 1 3.376 -12.718 1.464 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -0.516 -10.257 3.061 1.00 0.00 H new ATOM 0 HD12 ILE A 1 0.884 -9.161 2.977 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.042 -9.536 1.504 1.00 0.00 H new ATOM 22 N CYS A 2 3.528 -7.722 1.554 1.00 0.00 N ATOM 23 CA CYS A 2 3.201 -6.309 1.709 1.00 0.00 C ATOM 24 C CYS A 2 1.686 -6.112 1.705 1.00 0.00 C ATOM 25 O CYS A 2 0.971 -6.712 0.899 1.00 0.00 O ATOM 26 CB CYS A 2 3.861 -5.495 0.594 1.00 0.00 C ATOM 27 SG CYS A 2 5.650 -5.812 0.418 1.00 0.00 S ATOM 0 H CYS A 2 4.070 -7.938 0.718 1.00 0.00 H new ATOM 0 HA CYS A 2 3.585 -5.957 2.666 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.366 -5.720 -0.351 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.706 -4.434 0.790 1.00 0.00 H new ATOM 32 N ILE A 3 1.193 -5.278 2.614 1.00 0.00 N ATOM 33 CA ILE A 3 -0.236 -5.035 2.704 1.00 0.00 C ATOM 34 C ILE A 3 -0.728 -4.148 1.572 1.00 0.00 C ATOM 35 O ILE A 3 -0.666 -2.922 1.648 1.00 0.00 O ATOM 36 CB ILE A 3 -0.633 -4.422 4.053 1.00 0.00 C ATOM 37 CG1 ILE A 3 0.407 -3.398 4.501 1.00 0.00 C ATOM 38 CG2 ILE A 3 -0.799 -5.513 5.101 1.00 0.00 C ATOM 39 CD1 ILE A 3 -0.047 -2.536 5.658 1.00 0.00 C ATOM 0 H ILE A 3 1.758 -4.765 3.291 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.716 -6.010 2.617 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.588 -3.910 3.935 1.00 0.00 H new ATOM 0 HG12 ILE A 3 1.320 -3.921 4.786 1.00 0.00 H new ATOM 0 HG13 ILE A 3 0.658 -2.755 3.657 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.081 -5.063 6.053 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.577 -6.207 4.783 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.142 -6.051 5.218 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.744 -1.833 5.920 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.942 -1.984 5.371 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.270 -3.168 6.517 1.00 0.00 H new ATOM 51 N PHE A 4 -1.222 -4.796 0.525 1.00 0.00 N ATOM 52 CA PHE A 4 -1.745 -4.100 -0.648 1.00 0.00 C ATOM 53 C PHE A 4 -2.741 -3.020 -0.222 1.00 0.00 C ATOM 54 O PHE A 4 -3.880 -3.319 0.135 1.00 0.00 O ATOM 55 CB PHE A 4 -2.425 -5.116 -1.571 1.00 0.00 C ATOM 56 CG PHE A 4 -2.710 -4.613 -2.959 1.00 0.00 C ATOM 57 CD1 PHE A 4 -1.764 -3.879 -3.657 1.00 0.00 C ATOM 58 CD2 PHE A 4 -3.921 -4.892 -3.570 1.00 0.00 C ATOM 59 CE1 PHE A 4 -2.021 -3.435 -4.940 1.00 0.00 C ATOM 60 CE2 PHE A 4 -4.185 -4.448 -4.852 1.00 0.00 C ATOM 61 CZ PHE A 4 -3.233 -3.718 -5.536 1.00 0.00 C ATOM 0 H PHE A 4 -1.272 -5.813 0.463 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.925 -3.618 -1.181 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -1.793 -6.001 -1.643 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.363 -5.431 -1.114 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.816 -3.652 -3.193 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -4.668 -5.463 -3.039 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.274 -2.867 -5.476 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.133 -4.671 -5.318 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.437 -3.369 -6.537 1.00 0.00 H new ATOM 71 N CYS A 5 -2.291 -1.767 -0.241 1.00 0.00 N ATOM 72 CA CYS A 5 -3.128 -0.641 0.167 1.00 0.00 C ATOM 73 C CYS A 5 -3.916 -0.049 -0.997 1.00 0.00 C ATOM 74 O CYS A 5 -3.371 0.704 -1.806 1.00 0.00 O ATOM 75 CB CYS A 5 -2.263 0.456 0.791 1.00 0.00 C ATOM 76 SG CYS A 5 -1.392 -0.037 2.312 1.00 0.00 S ATOM 0 H CYS A 5 -1.350 -1.506 -0.535 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.842 -1.025 0.896 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.527 0.782 0.056 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.895 1.316 1.013 1.00 0.00 H new ATOM 81 N CYS A 6 -5.206 -0.360 -1.058 1.00 0.00 N ATOM 82 CA CYS A 6 -6.069 0.178 -2.101 1.00 0.00 C ATOM 83 C CYS A 6 -6.719 1.477 -1.646 1.00 0.00 C ATOM 84 O CYS A 6 -7.945 1.598 -1.610 1.00 0.00 O ATOM 85 CB CYS A 6 -7.130 -0.837 -2.521 1.00 0.00 C ATOM 86 SG CYS A 6 -6.609 -1.926 -3.886 1.00 0.00 S ATOM 0 H CYS A 6 -5.676 -0.981 -0.399 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.447 0.390 -2.971 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.393 -1.451 -1.659 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -8.032 -0.303 -2.819 1.00 0.00 H new ATOM 91 N GLY A 7 -5.882 2.442 -1.299 1.00 0.00 N ATOM 92 CA GLY A 7 -6.372 3.731 -0.845 1.00 0.00 C ATOM 93 C GLY A 7 -7.042 3.665 0.514 1.00 0.00 C ATOM 94 O GLY A 7 -8.164 4.141 0.682 1.00 0.00 O ATOM 0 H GLY A 7 -4.866 2.357 -1.323 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.541 4.434 -0.800 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.081 4.122 -1.575 1.00 0.00 H new ATOM 98 N CYS A 8 -6.354 3.074 1.487 1.00 0.00 N ATOM 99 CA CYS A 8 -6.897 2.953 2.836 1.00 0.00 C ATOM 100 C CYS A 8 -7.091 4.304 3.467 1.00 0.00 C ATOM 101 O CYS A 8 -8.129 4.605 4.056 1.00 0.00 O ATOM 102 CB CYS A 8 -5.937 2.180 3.761 1.00 0.00 C ATOM 103 SG CYS A 8 -4.463 3.139 4.333 1.00 0.00 S ATOM 0 H CYS A 8 -5.424 2.673 1.367 1.00 0.00 H new ATOM 0 HA CYS A 8 -7.846 2.427 2.731 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.493 1.841 4.635 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.591 1.289 3.238 1.00 0.00 H new ATOM 108 N CYS A 9 -6.018 5.058 3.434 1.00 0.00 N ATOM 109 CA CYS A 9 -5.964 6.325 4.092 1.00 0.00 C ATOM 110 C CYS A 9 -5.473 7.444 3.174 1.00 0.00 C ATOM 111 O CYS A 9 -6.212 8.381 2.869 1.00 0.00 O ATOM 112 CB CYS A 9 -5.030 6.095 5.271 1.00 0.00 C ATOM 113 SG CYS A 9 -5.106 4.361 5.896 1.00 0.00 S ATOM 0 H CYS A 9 -5.159 4.802 2.946 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.952 6.662 4.407 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.008 6.327 4.972 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.290 6.781 6.077 1.00 0.00 H new ATOM 118 N HIS A 10 -4.219 7.341 2.742 1.00 0.00 N ATOM 119 CA HIS A 10 -3.621 8.343 1.866 1.00 0.00 C ATOM 120 C HIS A 10 -3.966 8.083 0.398 1.00 0.00 C ATOM 121 O HIS A 10 -5.141 8.037 0.034 1.00 0.00 O ATOM 122 CB HIS A 10 -2.104 8.386 2.069 1.00 0.00 C ATOM 123 CG HIS A 10 -1.698 8.928 3.404 1.00 0.00 C ATOM 124 ND1 HIS A 10 -2.026 10.199 3.829 1.00 0.00 N ATOM 125 CD2 HIS A 10 -0.987 8.369 4.413 1.00 0.00 C ATOM 126 CE1 HIS A 10 -1.535 10.398 5.040 1.00 0.00 C ATOM 127 NE2 HIS A 10 -0.900 9.303 5.416 1.00 0.00 N ATOM 0 H HIS A 10 -3.596 6.571 2.986 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.038 9.315 2.131 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.701 7.380 1.956 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.657 8.998 1.285 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -0.567 7.374 4.426 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -1.636 11.302 5.622 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -0.422 9.172 6.308 1.00 0.00 H new ATOM 136 N ARG A 11 -2.937 7.931 -0.441 1.00 0.00 N ATOM 137 CA ARG A 11 -3.132 7.692 -1.870 1.00 0.00 C ATOM 138 C ARG A 11 -4.207 6.642 -2.121 1.00 0.00 C ATOM 139 O ARG A 11 -4.138 5.531 -1.599 1.00 0.00 O ATOM 140 CB ARG A 11 -1.820 7.239 -2.510 1.00 0.00 C ATOM 141 CG ARG A 11 -0.727 8.293 -2.480 1.00 0.00 C ATOM 142 CD ARG A 11 0.574 7.756 -3.052 1.00 0.00 C ATOM 143 NE ARG A 11 0.406 7.256 -4.415 1.00 0.00 N ATOM 144 CZ ARG A 11 1.389 6.711 -5.126 1.00 0.00 C ATOM 145 NH1 ARG A 11 2.606 6.604 -4.608 1.00 0.00 N ATOM 146 NH2 ARG A 11 1.153 6.272 -6.355 1.00 0.00 N ATOM 0 H ARG A 11 -1.959 7.970 -0.152 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.458 8.630 -2.319 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.465 6.346 -1.995 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.010 6.956 -3.545 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.045 9.166 -3.051 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.566 8.624 -1.454 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.326 8.545 -3.045 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.947 6.954 -2.415 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.516 7.329 -4.845 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.789 6.940 -3.663 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.358 6.186 -5.155 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.218 6.352 -6.755 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.907 5.854 -6.901 1.00 0.00 H new ATOM 160 N SER A 12 -5.195 7.008 -2.931 1.00 0.00 N ATOM 161 CA SER A 12 -6.291 6.107 -3.266 1.00 0.00 C ATOM 162 C SER A 12 -5.806 4.952 -4.135 1.00 0.00 C ATOM 163 O SER A 12 -6.302 3.830 -4.027 1.00 0.00 O ATOM 164 CB SER A 12 -7.402 6.872 -3.986 1.00 0.00 C ATOM 165 OG SER A 12 -8.471 6.009 -4.336 1.00 0.00 O ATOM 0 H SER A 12 -5.259 7.927 -3.369 1.00 0.00 H new ATOM 0 HA SER A 12 -6.684 5.694 -2.337 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.771 7.672 -3.345 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.001 7.342 -4.884 1.00 0.00 H new ATOM 0 HG SER A 12 -9.169 6.522 -4.794 1.00 0.00 H new ATOM 171 N LYS A 13 -4.839 5.237 -5.003 1.00 0.00 N ATOM 172 CA LYS A 13 -4.289 4.225 -5.902 1.00 0.00 C ATOM 173 C LYS A 13 -3.773 3.019 -5.123 1.00 0.00 C ATOM 174 O LYS A 13 -3.030 3.164 -4.152 1.00 0.00 O ATOM 175 CB LYS A 13 -3.158 4.824 -6.739 1.00 0.00 C ATOM 176 CG LYS A 13 -3.577 6.041 -7.546 1.00 0.00 C ATOM 177 CD LYS A 13 -2.410 6.616 -8.335 1.00 0.00 C ATOM 178 CE LYS A 13 -2.826 7.846 -9.125 1.00 0.00 C ATOM 179 NZ LYS A 13 -3.909 7.541 -10.101 1.00 0.00 N ATOM 0 H LYS A 13 -4.419 6.161 -5.103 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.089 3.890 -6.562 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -2.336 5.102 -6.079 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.777 4.062 -7.418 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.380 5.766 -8.230 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.976 6.803 -6.876 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.601 6.877 -7.653 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.021 5.859 -9.016 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.165 8.621 -8.438 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.962 8.246 -9.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.023 8.342 -10.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.660 6.687 -10.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.801 7.380 -9.591 1.00 0.00 H new ATOM 193 N CYS A 14 -4.170 1.826 -5.561 1.00 0.00 N ATOM 194 CA CYS A 14 -3.747 0.590 -4.912 1.00 0.00 C ATOM 195 C CYS A 14 -2.232 0.422 -4.994 1.00 0.00 C ATOM 196 O CYS A 14 -1.619 0.732 -6.015 1.00 0.00 O ATOM 197 CB CYS A 14 -4.432 -0.617 -5.558 1.00 0.00 C ATOM 198 SG CYS A 14 -6.248 -0.629 -5.412 1.00 0.00 S ATOM 0 H CYS A 14 -4.785 1.691 -6.364 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.038 0.648 -3.863 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.166 -0.646 -6.615 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.038 -1.527 -5.105 1.00 0.00 H new ATOM 203 N GLY A 15 -1.638 -0.075 -3.914 1.00 0.00 N ATOM 204 CA GLY A 15 -0.201 -0.280 -3.886 1.00 0.00 C ATOM 205 C GLY A 15 0.252 -1.007 -2.635 1.00 0.00 C ATOM 206 O GLY A 15 -0.073 -0.598 -1.521 1.00 0.00 O ATOM 0 H GLY A 15 -2.126 -0.339 -3.058 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.100 -0.851 -4.764 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.303 0.685 -3.945 1.00 0.00 H new ATOM 210 N MET A 16 1.000 -2.089 -2.825 1.00 0.00 N ATOM 211 CA MET A 16 1.499 -2.886 -1.712 1.00 0.00 C ATOM 212 C MET A 16 2.240 -2.016 -0.701 1.00 0.00 C ATOM 213 O MET A 16 3.108 -1.224 -1.069 1.00 0.00 O ATOM 214 CB MET A 16 2.433 -3.989 -2.220 1.00 0.00 C ATOM 215 CG MET A 16 1.794 -4.931 -3.229 1.00 0.00 C ATOM 216 SD MET A 16 1.577 -4.185 -4.860 1.00 0.00 S ATOM 217 CE MET A 16 3.272 -3.794 -5.287 1.00 0.00 C ATOM 0 H MET A 16 1.275 -2.435 -3.745 1.00 0.00 H new ATOM 0 HA MET A 16 0.640 -3.339 -1.218 1.00 0.00 H new ATOM 0 HB2 MET A 16 3.309 -3.527 -2.675 1.00 0.00 H new ATOM 0 HB3 MET A 16 2.786 -4.571 -1.369 1.00 0.00 H new ATOM 0 HG2 MET A 16 2.411 -5.824 -3.324 1.00 0.00 H new ATOM 0 HG3 MET A 16 0.823 -5.253 -2.852 1.00 0.00 H new ATOM 0 HE1 MET A 16 3.366 -3.718 -6.370 1.00 0.00 H new ATOM 0 HE2 MET A 16 3.552 -2.844 -4.831 1.00 0.00 H new ATOM 0 HE3 MET A 16 3.931 -4.581 -4.920 1.00 0.00 H new ATOM 227 N CYS A 17 1.902 -2.180 0.576 1.00 0.00 N ATOM 228 CA CYS A 17 2.549 -1.420 1.637 1.00 0.00 C ATOM 229 C CYS A 17 3.553 -2.293 2.375 1.00 0.00 C ATOM 230 O CYS A 17 3.217 -2.951 3.362 1.00 0.00 O ATOM 231 CB CYS A 17 1.516 -0.859 2.616 1.00 0.00 C ATOM 232 SG CYS A 17 0.528 0.525 1.963 1.00 0.00 S ATOM 0 H CYS A 17 1.186 -2.831 0.898 1.00 0.00 H new ATOM 0 HA CYS A 17 3.077 -0.582 1.181 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.841 -1.662 2.912 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.031 -0.527 3.517 1.00 0.00 H new ATOM 237 N CYS A 18 4.783 -2.300 1.880 1.00 0.00 N ATOM 238 CA CYS A 18 5.845 -3.092 2.479 1.00 0.00 C ATOM 239 C CYS A 18 6.372 -2.421 3.741 1.00 0.00 C ATOM 240 O CYS A 18 5.924 -1.337 4.115 1.00 0.00 O ATOM 241 CB CYS A 18 6.979 -3.295 1.476 1.00 0.00 C ATOM 242 SG CYS A 18 6.436 -4.014 -0.108 1.00 0.00 S ATOM 0 H CYS A 18 5.069 -1.763 1.061 1.00 0.00 H new ATOM 0 HA CYS A 18 5.437 -4.065 2.753 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.458 -2.335 1.284 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.733 -3.945 1.920 1.00 0.00 H new ATOM 247 N LYS A 19 7.319 -3.081 4.391 1.00 0.00 N ATOM 248 CA LYS A 19 7.916 -2.565 5.617 1.00 0.00 C ATOM 249 C LYS A 19 8.457 -1.150 5.412 1.00 0.00 C ATOM 250 O LYS A 19 9.199 -0.888 4.465 1.00 0.00 O ATOM 251 CB LYS A 19 9.039 -3.499 6.076 1.00 0.00 C ATOM 252 CG LYS A 19 10.184 -3.608 5.081 1.00 0.00 C ATOM 253 CD LYS A 19 11.062 -4.815 5.367 1.00 0.00 C ATOM 254 CE LYS A 19 10.316 -6.113 5.105 1.00 0.00 C ATOM 255 NZ LYS A 19 11.180 -7.307 5.324 1.00 0.00 N ATOM 0 H LYS A 19 7.693 -3.980 4.089 1.00 0.00 H new ATOM 0 HA LYS A 19 7.144 -2.521 6.386 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.430 -3.143 7.029 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.625 -4.492 6.252 1.00 0.00 H new ATOM 0 HG2 LYS A 19 9.782 -3.681 4.070 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.788 -2.701 5.120 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.955 -4.774 4.744 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.396 -4.787 6.404 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.446 -6.170 5.760 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.945 -6.117 4.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.633 -8.171 5.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.997 -7.267 4.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 11.514 -7.318 6.309 1.00 0.00 H new ATOM 269 N THR A 20 8.077 -0.243 6.307 1.00 0.00 N ATOM 270 CA THR A 20 8.521 1.144 6.225 1.00 0.00 C ATOM 271 C THR A 20 10.017 1.258 6.499 1.00 0.00 C ATOM 272 O THR A 20 10.461 0.779 7.564 1.00 0.00 O ATOM 273 CB THR A 20 7.759 2.039 7.221 1.00 0.00 C ATOM 274 OG1 THR A 20 7.962 1.568 8.559 1.00 0.00 O ATOM 275 CG2 THR A 20 6.271 2.055 6.904 1.00 0.00 C ATOM 276 OXT THR A 20 10.732 1.823 5.645 1.00 0.00 O ATOM 0 H THR A 20 7.463 -0.444 7.097 1.00 0.00 H new ATOM 0 HA THR A 20 8.312 1.483 5.211 1.00 0.00 H new ATOM 0 HB THR A 20 8.145 3.054 7.132 1.00 0.00 H new ATOM 0 HG1 THR A 20 8.794 1.052 8.601 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.753 2.693 7.620 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.118 2.441 5.896 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.874 1.042 6.968 1.00 0.00 H new TER 284 THR A 20