USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=6 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+ 145:sc= -4.66! (180deg=-6.49!) USER MOD Single : A 10 HIS : no HE2:sc= -0.362 K(o=-0.36,f=-2.1) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -124:sc= -0.181 (180deg=-1.02) USER MOD Single : A 16 MET CE :methyl -159:sc= -0.157 (180deg=-0.69) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 4.343 -9.079 4.720 1.00 0.00 N ATOM 2 CA ILE A 1 3.492 -8.957 3.508 1.00 0.00 C ATOM 3 C ILE A 1 3.143 -7.499 3.224 1.00 0.00 C ATOM 4 O ILE A 1 2.758 -6.753 4.124 1.00 0.00 O ATOM 5 CB ILE A 1 2.185 -9.773 3.638 1.00 0.00 C ATOM 6 CG1 ILE A 1 1.314 -9.257 4.793 1.00 0.00 C ATOM 7 CG2 ILE A 1 2.501 -11.250 3.824 1.00 0.00 C ATOM 8 CD1 ILE A 1 1.912 -9.466 6.170 1.00 0.00 C ATOM 0 H1 ILE A 1 4.100 -9.953 5.228 1.00 0.00 H new ATOM 0 H2 ILE A 1 5.344 -9.109 4.440 1.00 0.00 H new ATOM 0 H3 ILE A 1 4.181 -8.261 5.341 1.00 0.00 H new ATOM 0 HA ILE A 1 4.074 -9.359 2.679 1.00 0.00 H new ATOM 0 HB ILE A 1 1.618 -9.648 2.716 1.00 0.00 H new ATOM 0 HG12 ILE A 1 1.132 -8.192 4.647 1.00 0.00 H new ATOM 0 HG13 ILE A 1 0.345 -9.755 4.752 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.572 -11.812 3.914 1.00 0.00 H new ATOM 0 HG22 ILE A 1 3.063 -11.613 2.963 1.00 0.00 H new ATOM 0 HG23 ILE A 1 3.095 -11.384 4.728 1.00 0.00 H new ATOM 0 HD11 ILE A 1 1.232 -9.073 6.926 1.00 0.00 H new ATOM 0 HD12 ILE A 1 2.068 -10.531 6.341 1.00 0.00 H new ATOM 0 HD13 ILE A 1 2.867 -8.945 6.235 1.00 0.00 H new ATOM 22 N CYS A 2 3.283 -7.098 1.963 1.00 0.00 N ATOM 23 CA CYS A 2 2.986 -5.731 1.557 1.00 0.00 C ATOM 24 C CYS A 2 1.484 -5.462 1.640 1.00 0.00 C ATOM 25 O CYS A 2 0.682 -6.125 0.975 1.00 0.00 O ATOM 26 CB CYS A 2 3.492 -5.490 0.135 1.00 0.00 C ATOM 27 SG CYS A 2 5.207 -6.049 -0.140 1.00 0.00 S ATOM 0 H CYS A 2 3.601 -7.703 1.205 1.00 0.00 H new ATOM 0 HA CYS A 2 3.494 -5.045 2.235 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.835 -6.004 -0.567 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.426 -4.425 -0.089 1.00 0.00 H new ATOM 32 N ILE A 3 1.100 -4.489 2.458 1.00 0.00 N ATOM 33 CA ILE A 3 -0.306 -4.159 2.612 1.00 0.00 C ATOM 34 C ILE A 3 -0.822 -3.382 1.409 1.00 0.00 C ATOM 35 O ILE A 3 -0.682 -2.162 1.327 1.00 0.00 O ATOM 36 CB ILE A 3 -0.583 -3.371 3.909 1.00 0.00 C ATOM 37 CG1 ILE A 3 0.272 -2.101 3.976 1.00 0.00 C ATOM 38 CG2 ILE A 3 -0.329 -4.257 5.121 1.00 0.00 C ATOM 39 CD1 ILE A 3 0.064 -1.289 5.237 1.00 0.00 C ATOM 0 H ILE A 3 1.737 -3.922 3.018 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.842 -5.106 2.678 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.629 -3.066 3.910 1.00 0.00 H new ATOM 0 HG12 ILE A 3 1.324 -2.378 3.903 1.00 0.00 H new ATOM 0 HG13 ILE A 3 0.046 -1.476 3.112 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.527 -3.693 6.032 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.987 -5.125 5.082 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.709 -4.589 5.118 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.703 -0.406 5.211 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.979 -0.980 5.303 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.318 -1.895 6.106 1.00 0.00 H new ATOM 51 N PHE A 4 -1.416 -4.111 0.473 1.00 0.00 N ATOM 52 CA PHE A 4 -1.960 -3.509 -0.740 1.00 0.00 C ATOM 53 C PHE A 4 -2.808 -2.288 -0.394 1.00 0.00 C ATOM 54 O PHE A 4 -3.916 -2.412 0.128 1.00 0.00 O ATOM 55 CB PHE A 4 -2.797 -4.538 -1.506 1.00 0.00 C ATOM 56 CG PHE A 4 -3.294 -4.058 -2.843 1.00 0.00 C ATOM 57 CD1 PHE A 4 -2.460 -3.352 -3.698 1.00 0.00 C ATOM 58 CD2 PHE A 4 -4.594 -4.319 -3.246 1.00 0.00 C ATOM 59 CE1 PHE A 4 -2.916 -2.916 -4.928 1.00 0.00 C ATOM 60 CE2 PHE A 4 -5.054 -3.887 -4.475 1.00 0.00 C ATOM 61 CZ PHE A 4 -4.214 -3.185 -5.317 1.00 0.00 C ATOM 0 H PHE A 4 -1.534 -5.123 0.530 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.133 -3.187 -1.373 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.199 -5.437 -1.655 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.653 -4.822 -0.894 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.444 -3.141 -3.399 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.256 -4.867 -2.591 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.258 -2.366 -5.584 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -6.069 -4.098 -4.777 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.571 -2.847 -6.278 1.00 0.00 H new ATOM 71 N CYS A 5 -2.268 -1.107 -0.683 1.00 0.00 N ATOM 72 CA CYS A 5 -2.955 0.148 -0.400 1.00 0.00 C ATOM 73 C CYS A 5 -3.814 0.579 -1.578 1.00 0.00 C ATOM 74 O CYS A 5 -3.484 1.531 -2.287 1.00 0.00 O ATOM 75 CB CYS A 5 -1.943 1.245 -0.060 1.00 0.00 C ATOM 76 SG CYS A 5 -0.994 0.954 1.469 1.00 0.00 S ATOM 0 H CYS A 5 -1.351 -0.994 -1.116 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.607 -0.013 0.459 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.245 1.348 -0.891 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.472 2.194 0.031 1.00 0.00 H new ATOM 81 N CYS A 6 -4.914 -0.131 -1.783 1.00 0.00 N ATOM 82 CA CYS A 6 -5.822 0.176 -2.881 1.00 0.00 C ATOM 83 C CYS A 6 -6.747 1.328 -2.515 1.00 0.00 C ATOM 84 O CYS A 6 -7.971 1.182 -2.492 1.00 0.00 O ATOM 85 CB CYS A 6 -6.631 -1.061 -3.275 1.00 0.00 C ATOM 86 SG CYS A 6 -7.332 -0.990 -4.958 1.00 0.00 S ATOM 0 H CYS A 6 -5.200 -0.922 -1.206 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.223 0.482 -3.739 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.991 -1.940 -3.197 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.443 -1.193 -2.560 1.00 0.00 H new ATOM 91 N GLY A 7 -6.145 2.473 -2.226 1.00 0.00 N ATOM 92 CA GLY A 7 -6.905 3.653 -1.859 1.00 0.00 C ATOM 93 C GLY A 7 -7.730 3.446 -0.604 1.00 0.00 C ATOM 94 O GLY A 7 -8.815 4.011 -0.466 1.00 0.00 O ATOM 0 H GLY A 7 -5.134 2.607 -2.239 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.222 4.488 -1.707 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.565 3.927 -2.682 1.00 0.00 H new ATOM 98 N CYS A 8 -7.212 2.638 0.316 1.00 0.00 N ATOM 99 CA CYS A 8 -7.907 2.364 1.569 1.00 0.00 C ATOM 100 C CYS A 8 -7.631 3.436 2.583 1.00 0.00 C ATOM 101 O CYS A 8 -8.523 3.940 3.264 1.00 0.00 O ATOM 102 CB CYS A 8 -7.427 1.042 2.197 1.00 0.00 C ATOM 103 SG CYS A 8 -5.755 1.117 2.983 1.00 0.00 S ATOM 0 H CYS A 8 -6.315 2.162 0.218 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.968 2.316 1.324 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -8.152 0.729 2.948 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.416 0.273 1.425 1.00 0.00 H new ATOM 108 N CYS A 9 -6.352 3.675 2.748 1.00 0.00 N ATOM 109 CA CYS A 9 -5.867 4.565 3.754 1.00 0.00 C ATOM 110 C CYS A 9 -4.906 5.610 3.192 1.00 0.00 C ATOM 111 O CYS A 9 -5.093 6.810 3.391 1.00 0.00 O ATOM 112 CB CYS A 9 -5.199 3.652 4.770 1.00 0.00 C ATOM 113 SG CYS A 9 -6.006 1.995 4.858 1.00 0.00 S ATOM 0 H CYS A 9 -5.620 3.250 2.179 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.667 5.157 4.198 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.148 3.529 4.509 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.230 4.122 5.753 1.00 0.00 H new ATOM 118 N HIS A 10 -3.877 5.143 2.491 1.00 0.00 N ATOM 119 CA HIS A 10 -2.885 6.037 1.901 1.00 0.00 C ATOM 120 C HIS A 10 -3.461 6.772 0.690 1.00 0.00 C ATOM 121 O HIS A 10 -4.631 7.157 0.689 1.00 0.00 O ATOM 122 CB HIS A 10 -1.634 5.246 1.501 1.00 0.00 C ATOM 123 CG HIS A 10 -0.938 4.582 2.653 1.00 0.00 C ATOM 124 ND1 HIS A 10 0.210 3.832 2.505 1.00 0.00 N ATOM 125 CD2 HIS A 10 -1.232 4.558 3.976 1.00 0.00 C ATOM 126 CE1 HIS A 10 0.592 3.376 3.685 1.00 0.00 C ATOM 127 NE2 HIS A 10 -0.266 3.802 4.594 1.00 0.00 N ATOM 0 H HIS A 10 -3.708 4.152 2.318 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.609 6.782 2.647 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.915 4.486 0.772 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -0.934 5.919 1.006 1.00 0.00 H new ATOM 0 HD1 HIS A 10 0.690 3.657 1.622 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.070 5.043 4.455 1.00 0.00 H new ATOM 0 HE1 HIS A 10 1.459 2.760 3.874 1.00 0.00 H new ATOM 136 N ARG A 11 -2.636 6.962 -0.338 1.00 0.00 N ATOM 137 CA ARG A 11 -3.066 7.650 -1.552 1.00 0.00 C ATOM 138 C ARG A 11 -4.187 6.877 -2.243 1.00 0.00 C ATOM 139 O ARG A 11 -4.340 5.673 -2.041 1.00 0.00 O ATOM 140 CB ARG A 11 -1.879 7.847 -2.500 1.00 0.00 C ATOM 141 CG ARG A 11 -2.201 8.705 -3.712 1.00 0.00 C ATOM 142 CD ARG A 11 -0.951 9.027 -4.516 1.00 0.00 C ATOM 143 NE ARG A 11 -1.258 9.782 -5.731 1.00 0.00 N ATOM 144 CZ ARG A 11 -1.814 10.992 -5.735 1.00 0.00 C ATOM 145 NH1 ARG A 11 -2.109 11.599 -4.593 1.00 0.00 N ATOM 146 NH2 ARG A 11 -2.070 11.598 -6.886 1.00 0.00 N ATOM 0 H ARG A 11 -1.665 6.649 -0.354 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.453 8.630 -1.275 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.058 8.306 -1.949 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.530 6.871 -2.839 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.919 8.185 -4.346 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.675 9.632 -3.388 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.261 9.601 -3.898 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.444 8.100 -4.784 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.032 9.356 -6.630 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.910 11.139 -3.705 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.535 12.526 -4.603 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.841 11.137 -7.767 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.496 12.525 -6.891 1.00 0.00 H new ATOM 160 N SER A 12 -4.973 7.585 -3.047 1.00 0.00 N ATOM 161 CA SER A 12 -6.092 6.982 -3.762 1.00 0.00 C ATOM 162 C SER A 12 -5.622 5.845 -4.658 1.00 0.00 C ATOM 163 O SER A 12 -6.288 4.816 -4.774 1.00 0.00 O ATOM 164 CB SER A 12 -6.816 8.039 -4.598 1.00 0.00 C ATOM 165 OG SER A 12 -7.281 9.103 -3.787 1.00 0.00 O ATOM 0 H SER A 12 -4.854 8.583 -3.220 1.00 0.00 H new ATOM 0 HA SER A 12 -6.782 6.573 -3.024 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.142 8.428 -5.361 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.657 7.581 -5.119 1.00 0.00 H new ATOM 0 HG SER A 12 -7.738 9.765 -4.346 1.00 0.00 H new ATOM 171 N LYS A 13 -4.474 6.042 -5.291 1.00 0.00 N ATOM 172 CA LYS A 13 -3.914 5.033 -6.186 1.00 0.00 C ATOM 173 C LYS A 13 -3.644 3.730 -5.437 1.00 0.00 C ATOM 174 O LYS A 13 -3.140 3.738 -4.314 1.00 0.00 O ATOM 175 CB LYS A 13 -2.635 5.558 -6.858 1.00 0.00 C ATOM 176 CG LYS A 13 -1.512 5.918 -5.894 1.00 0.00 C ATOM 177 CD LYS A 13 -0.668 4.707 -5.526 1.00 0.00 C ATOM 178 CE LYS A 13 0.459 5.082 -4.576 1.00 0.00 C ATOM 179 NZ LYS A 13 1.387 6.075 -5.183 1.00 0.00 N ATOM 0 H LYS A 13 -3.912 6.888 -5.203 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.646 4.823 -6.966 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -2.270 4.803 -7.554 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.886 6.440 -7.448 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.876 6.679 -6.346 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.936 6.353 -4.989 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.300 3.949 -5.062 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.251 4.264 -6.430 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.039 5.492 -3.657 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.015 4.186 -4.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.357 5.700 -5.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.105 6.257 -6.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.348 6.962 -4.642 1.00 0.00 H new ATOM 193 N CYS A 14 -3.999 2.612 -6.063 1.00 0.00 N ATOM 194 CA CYS A 14 -3.807 1.298 -5.457 1.00 0.00 C ATOM 195 C CYS A 14 -2.371 0.814 -5.638 1.00 0.00 C ATOM 196 O CYS A 14 -1.805 0.914 -6.728 1.00 0.00 O ATOM 197 CB CYS A 14 -4.790 0.289 -6.058 1.00 0.00 C ATOM 198 SG CYS A 14 -6.541 0.706 -5.760 1.00 0.00 S ATOM 0 H CYS A 14 -4.422 2.590 -6.991 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.000 1.385 -4.388 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.619 0.224 -7.132 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.585 -0.697 -5.642 1.00 0.00 H new ATOM 203 N GLY A 15 -1.784 0.289 -4.563 1.00 0.00 N ATOM 204 CA GLY A 15 -0.420 -0.201 -4.628 1.00 0.00 C ATOM 205 C GLY A 15 0.038 -0.802 -3.314 1.00 0.00 C ATOM 206 O GLY A 15 -0.147 -0.205 -2.255 1.00 0.00 O ATOM 0 H GLY A 15 -2.230 0.195 -3.650 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.343 -0.951 -5.415 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.245 0.618 -4.902 1.00 0.00 H new ATOM 210 N MET A 16 0.632 -1.989 -3.387 1.00 0.00 N ATOM 211 CA MET A 16 1.114 -2.687 -2.198 1.00 0.00 C ATOM 212 C MET A 16 2.051 -1.804 -1.376 1.00 0.00 C ATOM 213 O MET A 16 2.934 -1.143 -1.921 1.00 0.00 O ATOM 214 CB MET A 16 1.835 -3.974 -2.600 1.00 0.00 C ATOM 215 CG MET A 16 0.969 -4.934 -3.399 1.00 0.00 C ATOM 216 SD MET A 16 1.839 -6.451 -3.842 1.00 0.00 S ATOM 217 CE MET A 16 3.193 -5.799 -4.819 1.00 0.00 C ATOM 0 H MET A 16 0.792 -2.490 -4.261 1.00 0.00 H new ATOM 0 HA MET A 16 0.250 -2.932 -1.581 1.00 0.00 H new ATOM 0 HB2 MET A 16 2.716 -3.718 -3.188 1.00 0.00 H new ATOM 0 HB3 MET A 16 2.188 -4.479 -1.701 1.00 0.00 H new ATOM 0 HG2 MET A 16 0.081 -5.185 -2.819 1.00 0.00 H new ATOM 0 HG3 MET A 16 0.626 -4.438 -4.307 1.00 0.00 H new ATOM 0 HE1 MET A 16 3.592 -6.586 -5.459 1.00 0.00 H new ATOM 0 HE2 MET A 16 2.833 -4.976 -5.437 1.00 0.00 H new ATOM 0 HE3 MET A 16 3.979 -5.438 -4.156 1.00 0.00 H new ATOM 227 N CYS A 17 1.856 -1.810 -0.058 1.00 0.00 N ATOM 228 CA CYS A 17 2.688 -1.022 0.843 1.00 0.00 C ATOM 229 C CYS A 17 3.574 -1.931 1.682 1.00 0.00 C ATOM 230 O CYS A 17 3.261 -2.243 2.831 1.00 0.00 O ATOM 231 CB CYS A 17 1.824 -0.144 1.751 1.00 0.00 C ATOM 232 SG CYS A 17 0.939 1.195 0.889 1.00 0.00 S ATOM 0 H CYS A 17 1.128 -2.353 0.407 1.00 0.00 H new ATOM 0 HA CYS A 17 3.323 -0.374 0.238 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.095 -0.776 2.259 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.458 0.294 2.522 1.00 0.00 H new ATOM 237 N CYS A 18 4.679 -2.356 1.087 1.00 0.00 N ATOM 238 CA CYS A 18 5.624 -3.237 1.754 1.00 0.00 C ATOM 239 C CYS A 18 6.189 -2.590 3.012 1.00 0.00 C ATOM 240 O CYS A 18 6.491 -1.396 3.032 1.00 0.00 O ATOM 241 CB CYS A 18 6.758 -3.615 0.802 1.00 0.00 C ATOM 242 SG CYS A 18 6.190 -4.380 -0.751 1.00 0.00 S ATOM 0 H CYS A 18 4.944 -2.102 0.135 1.00 0.00 H new ATOM 0 HA CYS A 18 5.090 -4.140 2.049 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.335 -2.721 0.566 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.432 -4.304 1.310 1.00 0.00 H new ATOM 247 N LYS A 19 6.321 -3.397 4.057 1.00 0.00 N ATOM 248 CA LYS A 19 6.844 -2.934 5.339 1.00 0.00 C ATOM 249 C LYS A 19 8.152 -2.164 5.168 1.00 0.00 C ATOM 250 O LYS A 19 8.894 -2.381 4.209 1.00 0.00 O ATOM 251 CB LYS A 19 7.039 -4.124 6.290 1.00 0.00 C ATOM 252 CG LYS A 19 7.758 -5.316 5.665 1.00 0.00 C ATOM 253 CD LYS A 19 9.241 -5.050 5.459 1.00 0.00 C ATOM 254 CE LYS A 19 9.906 -6.183 4.696 1.00 0.00 C ATOM 255 NZ LYS A 19 11.366 -5.949 4.515 1.00 0.00 N ATOM 0 H LYS A 19 6.071 -4.386 4.042 1.00 0.00 H new ATOM 0 HA LYS A 19 6.115 -2.249 5.771 1.00 0.00 H new ATOM 0 HB2 LYS A 19 7.604 -3.790 7.160 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.063 -4.451 6.649 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.633 -6.190 6.305 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.297 -5.554 4.706 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.372 -4.116 4.913 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.728 -4.926 6.426 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.752 -7.120 5.231 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.432 -6.291 3.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 11.783 -6.744 3.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.513 -5.068 3.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 11.823 -5.871 5.446 1.00 0.00 H new ATOM 269 N THR A 20 8.422 -1.257 6.103 1.00 0.00 N ATOM 270 CA THR A 20 9.635 -0.448 6.061 1.00 0.00 C ATOM 271 C THR A 20 10.881 -1.327 6.114 1.00 0.00 C ATOM 272 O THR A 20 11.591 -1.408 5.089 1.00 0.00 O ATOM 273 CB THR A 20 9.678 0.557 7.228 1.00 0.00 C ATOM 274 OG1 THR A 20 8.535 1.419 7.173 1.00 0.00 O ATOM 275 CG2 THR A 20 10.949 1.393 7.183 1.00 0.00 C ATOM 276 OXT THR A 20 11.137 -1.925 7.180 1.00 0.00 O ATOM 0 H THR A 20 7.815 -1.064 6.900 1.00 0.00 H new ATOM 0 HA THR A 20 9.620 0.101 5.119 1.00 0.00 H new ATOM 0 HB THR A 20 9.667 -0.007 8.161 1.00 0.00 H new ATOM 0 HG1 THR A 20 8.568 2.054 7.919 1.00 0.00 H new ATOM 0 HG21 THR A 20 10.953 2.094 8.018 1.00 0.00 H new ATOM 0 HG22 THR A 20 11.818 0.738 7.254 1.00 0.00 H new ATOM 0 HG23 THR A 20 10.988 1.946 6.245 1.00 0.00 H new