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+ 136:sc= -4.49! (180deg=-6.49!) USER MOD Single : A 10 HIS : no HD1:sc= -0.241 X(o=-0.24,f=-0.016) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -167:sc= -0.0181 (180deg=-0.23) USER MOD Single : A 16 MET CE :methyl 162:sc= -0.15 (180deg=-0.774) USER MOD Single : A 19 LYS NZ :NH3+ -173:sc=-0.00306 (180deg=-0.159) USER MOD Single : A 20 THR OG1 : rot 21:sc= 0.453 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 4.967 -9.129 3.941 1.00 0.00 N ATOM 2 CA ILE A 1 4.008 -8.899 2.831 1.00 0.00 C ATOM 3 C ILE A 1 3.529 -7.451 2.806 1.00 0.00 C ATOM 4 O ILE A 1 3.147 -6.892 3.835 1.00 0.00 O ATOM 5 CB ILE A 1 2.780 -9.837 2.927 1.00 0.00 C ATOM 6 CG1 ILE A 1 1.981 -9.585 4.216 1.00 0.00 C ATOM 7 CG2 ILE A 1 3.220 -11.292 2.845 1.00 0.00 C ATOM 8 CD1 ILE A 1 2.718 -9.946 5.491 1.00 0.00 C ATOM 0 H1 ILE A 1 4.735 -10.022 4.421 1.00 0.00 H new ATOM 0 H2 ILE A 1 5.933 -9.181 3.560 1.00 0.00 H new ATOM 0 H3 ILE A 1 4.905 -8.345 4.621 1.00 0.00 H new ATOM 0 HA ILE A 1 4.545 -9.118 1.908 1.00 0.00 H new ATOM 0 HB ILE A 1 2.124 -9.620 2.084 1.00 0.00 H new ATOM 0 HG12 ILE A 1 1.704 -8.532 4.257 1.00 0.00 H new ATOM 0 HG13 ILE A 1 1.054 -10.157 4.172 1.00 0.00 H new ATOM 0 HG21 ILE A 1 2.347 -11.941 2.914 1.00 0.00 H new ATOM 0 HG22 ILE A 1 3.727 -11.466 1.896 1.00 0.00 H new ATOM 0 HG23 ILE A 1 3.902 -11.513 3.666 1.00 0.00 H new ATOM 0 HD11 ILE A 1 2.082 -9.737 6.351 1.00 0.00 H new ATOM 0 HD12 ILE A 1 2.972 -11.006 5.477 1.00 0.00 H new ATOM 0 HD13 ILE A 1 3.631 -9.355 5.563 1.00 0.00 H new ATOM 22 N CYS A 2 3.558 -6.847 1.622 1.00 0.00 N ATOM 23 CA CYS A 2 3.131 -5.465 1.456 1.00 0.00 C ATOM 24 C CYS A 2 1.614 -5.351 1.601 1.00 0.00 C ATOM 25 O CYS A 2 0.857 -6.113 0.993 1.00 0.00 O ATOM 26 CB CYS A 2 3.585 -4.942 0.094 1.00 0.00 C ATOM 27 SG CYS A 2 5.349 -5.245 -0.259 1.00 0.00 S ATOM 0 H CYS A 2 3.874 -7.296 0.762 1.00 0.00 H new ATOM 0 HA CYS A 2 3.590 -4.857 2.235 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.982 -5.411 -0.684 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.393 -3.870 0.044 1.00 0.00 H new ATOM 32 N ILE A 3 1.167 -4.402 2.413 1.00 0.00 N ATOM 33 CA ILE A 3 -0.258 -4.218 2.632 1.00 0.00 C ATOM 34 C ILE A 3 -0.905 -3.461 1.483 1.00 0.00 C ATOM 35 O ILE A 3 -0.916 -2.232 1.458 1.00 0.00 O ATOM 36 CB ILE A 3 -0.553 -3.503 3.964 1.00 0.00 C ATOM 37 CG1 ILE A 3 0.268 -2.216 4.086 1.00 0.00 C ATOM 38 CG2 ILE A 3 -0.270 -4.435 5.134 1.00 0.00 C ATOM 39 CD1 ILE A 3 -0.025 -1.423 5.342 1.00 0.00 C ATOM 0 H ILE A 3 1.765 -3.754 2.926 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.692 -5.217 2.682 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.608 -3.230 3.983 1.00 0.00 H new ATOM 0 HG12 ILE A 3 1.328 -2.469 4.066 1.00 0.00 H new ATOM 0 HG13 ILE A 3 0.073 -1.588 3.217 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.482 -3.919 6.070 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.902 -5.319 5.056 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.778 -4.735 5.115 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.594 -0.526 5.358 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.077 -1.138 5.356 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.197 -2.033 6.218 1.00 0.00 H new ATOM 51 N PHE A 4 -1.441 -4.218 0.533 1.00 0.00 N ATOM 52 CA PHE A 4 -2.099 -3.640 -0.639 1.00 0.00 C ATOM 53 C PHE A 4 -3.016 -2.489 -0.230 1.00 0.00 C ATOM 54 O PHE A 4 -4.141 -2.706 0.220 1.00 0.00 O ATOM 55 CB PHE A 4 -2.903 -4.716 -1.373 1.00 0.00 C ATOM 56 CG PHE A 4 -3.514 -4.243 -2.662 1.00 0.00 C ATOM 57 CD1 PHE A 4 -2.753 -3.554 -3.592 1.00 0.00 C ATOM 58 CD2 PHE A 4 -4.848 -4.491 -2.943 1.00 0.00 C ATOM 59 CE1 PHE A 4 -3.311 -3.121 -4.781 1.00 0.00 C ATOM 60 CE2 PHE A 4 -5.412 -4.060 -4.129 1.00 0.00 C ATOM 61 CZ PHE A 4 -4.643 -3.374 -5.048 1.00 0.00 C ATOM 0 H PHE A 4 -1.434 -5.238 0.549 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.332 -3.249 -1.308 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.251 -5.565 -1.581 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.695 -5.075 -0.716 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.712 -3.353 -3.386 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.454 -5.027 -2.227 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.707 -2.586 -5.499 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -6.453 -4.260 -4.337 1.00 0.00 H new ATOM 0 HZ PHE A 4 -5.082 -3.035 -5.975 1.00 0.00 H new ATOM 71 N CYS A 5 -2.520 -1.264 -0.388 1.00 0.00 N ATOM 72 CA CYS A 5 -3.281 -0.073 -0.036 1.00 0.00 C ATOM 73 C CYS A 5 -4.052 0.460 -1.238 1.00 0.00 C ATOM 74 O CYS A 5 -3.568 1.332 -1.961 1.00 0.00 O ATOM 75 CB CYS A 5 -2.353 1.000 0.549 1.00 0.00 C ATOM 76 SG CYS A 5 -0.781 1.209 -0.351 1.00 0.00 S ATOM 0 H CYS A 5 -1.590 -1.072 -0.760 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.011 -0.345 0.726 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.881 1.953 0.559 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.133 0.746 1.586 1.00 0.00 H new ATOM 81 N CYS A 6 -5.251 -0.077 -1.454 1.00 0.00 N ATOM 82 CA CYS A 6 -6.081 0.343 -2.576 1.00 0.00 C ATOM 83 C CYS A 6 -6.835 1.625 -2.250 1.00 0.00 C ATOM 84 O CYS A 6 -8.065 1.669 -2.292 1.00 0.00 O ATOM 85 CB CYS A 6 -7.054 -0.768 -2.975 1.00 0.00 C ATOM 86 SG CYS A 6 -7.844 -0.523 -4.601 1.00 0.00 S ATOM 0 H CYS A 6 -5.667 -0.801 -0.868 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.424 0.545 -3.422 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.520 -1.718 -2.983 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.831 -0.846 -2.214 1.00 0.00 H new ATOM 91 N GLY A 7 -6.077 2.664 -1.933 1.00 0.00 N ATOM 92 CA GLY A 7 -6.662 3.952 -1.607 1.00 0.00 C ATOM 93 C GLY A 7 -7.682 3.872 -0.489 1.00 0.00 C ATOM 94 O GLY A 7 -8.696 4.570 -0.517 1.00 0.00 O ATOM 0 H GLY A 7 -5.058 2.639 -1.895 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.869 4.643 -1.320 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.138 4.365 -2.497 1.00 0.00 H new ATOM 98 N CYS A 8 -7.415 3.027 0.501 1.00 0.00 N ATOM 99 CA CYS A 8 -8.324 2.874 1.631 1.00 0.00 C ATOM 100 C CYS A 8 -8.165 4.012 2.599 1.00 0.00 C ATOM 101 O CYS A 8 -9.130 4.622 3.057 1.00 0.00 O ATOM 102 CB CYS A 8 -8.028 1.584 2.420 1.00 0.00 C ATOM 103 SG CYS A 8 -6.528 1.652 3.498 1.00 0.00 S ATOM 0 H CYS A 8 -6.581 2.441 0.544 1.00 0.00 H new ATOM 0 HA CYS A 8 -9.331 2.847 1.214 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -8.893 1.350 3.041 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.912 0.763 1.713 1.00 0.00 H new ATOM 108 N CYS A 9 -6.924 4.195 2.981 1.00 0.00 N ATOM 109 CA CYS A 9 -6.565 5.142 3.987 1.00 0.00 C ATOM 110 C CYS A 9 -5.434 6.064 3.533 1.00 0.00 C ATOM 111 O CYS A 9 -5.563 7.288 3.571 1.00 0.00 O ATOM 112 CB CYS A 9 -6.167 4.290 5.181 1.00 0.00 C ATOM 113 SG CYS A 9 -7.073 2.683 5.227 1.00 0.00 S ATOM 0 H CYS A 9 -6.133 3.681 2.593 1.00 0.00 H new ATOM 0 HA CYS A 9 -7.385 5.820 4.223 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.094 4.099 5.147 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.364 4.842 6.100 1.00 0.00 H new ATOM 118 N HIS A 10 -4.324 5.462 3.113 1.00 0.00 N ATOM 119 CA HIS A 10 -3.160 6.217 2.658 1.00 0.00 C ATOM 120 C HIS A 10 -3.383 6.790 1.256 1.00 0.00 C ATOM 121 O HIS A 10 -4.448 7.334 0.963 1.00 0.00 O ATOM 122 CB HIS A 10 -1.915 5.322 2.679 1.00 0.00 C ATOM 123 CG HIS A 10 -1.577 4.779 4.036 1.00 0.00 C ATOM 124 ND1 HIS A 10 -0.495 3.955 4.266 1.00 0.00 N ATOM 125 CD2 HIS A 10 -2.183 4.944 5.238 1.00 0.00 C ATOM 126 CE1 HIS A 10 -0.451 3.637 5.549 1.00 0.00 C ATOM 127 NE2 HIS A 10 -1.462 4.225 6.159 1.00 0.00 N ATOM 0 H HIS A 10 -4.206 4.449 3.078 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.009 7.055 3.339 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.068 4.489 1.993 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.064 5.891 2.305 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.068 5.531 5.434 1.00 0.00 H new ATOM 0 HE1 HIS A 10 0.287 3.003 6.018 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -1.674 4.157 7.154 1.00 0.00 H new ATOM 136 N ARG A 11 -2.370 6.667 0.396 1.00 0.00 N ATOM 137 CA ARG A 11 -2.451 7.173 -0.972 1.00 0.00 C ATOM 138 C ARG A 11 -3.666 6.606 -1.698 1.00 0.00 C ATOM 139 O ARG A 11 -4.016 5.439 -1.526 1.00 0.00 O ATOM 140 CB ARG A 11 -1.176 6.822 -1.741 1.00 0.00 C ATOM 141 CG ARG A 11 -0.906 5.328 -1.821 1.00 0.00 C ATOM 142 CD ARG A 11 0.351 5.028 -2.619 1.00 0.00 C ATOM 143 NE ARG A 11 0.611 3.594 -2.710 1.00 0.00 N ATOM 144 CZ ARG A 11 1.645 3.071 -3.362 1.00 0.00 C ATOM 145 NH1 ARG A 11 2.514 3.860 -3.980 1.00 0.00 N ATOM 146 NH2 ARG A 11 1.810 1.756 -3.396 1.00 0.00 N ATOM 0 H ARG A 11 -1.482 6.220 0.625 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.556 8.257 -0.924 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.249 7.224 -2.751 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.327 7.311 -1.263 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.804 4.922 -0.815 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.758 4.828 -2.282 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.251 5.443 -3.622 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.203 5.522 -2.153 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.038 2.957 -2.247 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.390 4.872 -3.956 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.306 3.454 -4.479 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.144 1.146 -2.922 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.603 1.354 -3.896 1.00 0.00 H new ATOM 160 N SER A 12 -4.302 7.443 -2.511 1.00 0.00 N ATOM 161 CA SER A 12 -5.479 7.034 -3.269 1.00 0.00 C ATOM 162 C SER A 12 -5.134 5.912 -4.240 1.00 0.00 C ATOM 163 O SER A 12 -5.923 4.989 -4.445 1.00 0.00 O ATOM 164 CB SER A 12 -6.059 8.226 -4.033 1.00 0.00 C ATOM 165 OG SER A 12 -6.418 9.274 -3.151 1.00 0.00 O ATOM 0 H SER A 12 -4.021 8.412 -2.662 1.00 0.00 H new ATOM 0 HA SER A 12 -6.225 6.666 -2.565 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.328 8.589 -4.755 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.934 7.907 -4.599 1.00 0.00 H new ATOM 0 HG SER A 12 -6.784 10.024 -3.665 1.00 0.00 H new ATOM 171 N LYS A 13 -3.952 6.003 -4.838 1.00 0.00 N ATOM 172 CA LYS A 13 -3.498 4.997 -5.792 1.00 0.00 C ATOM 173 C LYS A 13 -3.419 3.621 -5.138 1.00 0.00 C ATOM 174 O LYS A 13 -2.755 3.447 -4.115 1.00 0.00 O ATOM 175 CB LYS A 13 -2.130 5.381 -6.359 1.00 0.00 C ATOM 176 CG LYS A 13 -2.124 6.703 -7.111 1.00 0.00 C ATOM 177 CD LYS A 13 -0.736 7.039 -7.632 1.00 0.00 C ATOM 178 CE LYS A 13 -0.727 8.354 -8.397 1.00 0.00 C ATOM 179 NZ LYS A 13 -1.607 8.306 -9.598 1.00 0.00 N ATOM 0 H LYS A 13 -3.290 6.763 -4.680 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.223 4.953 -6.605 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.411 5.436 -5.541 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.791 4.591 -7.029 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.825 6.652 -7.944 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -2.470 7.500 -6.452 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.038 7.099 -6.797 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.387 6.237 -8.282 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.055 9.159 -7.739 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.292 8.588 -8.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.409 9.126 -10.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.424 7.430 -10.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.603 8.329 -9.300 1.00 0.00 H new ATOM 193 N CYS A 14 -4.093 2.644 -5.739 1.00 0.00 N ATOM 194 CA CYS A 14 -4.092 1.282 -5.217 1.00 0.00 C ATOM 195 C CYS A 14 -2.764 0.594 -5.508 1.00 0.00 C ATOM 196 O CYS A 14 -2.282 0.615 -6.642 1.00 0.00 O ATOM 197 CB CYS A 14 -5.245 0.478 -5.827 1.00 0.00 C ATOM 198 SG CYS A 14 -6.898 1.102 -5.379 1.00 0.00 S ATOM 0 H CYS A 14 -4.646 2.771 -6.587 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.227 1.330 -4.136 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.146 0.486 -6.912 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.160 -0.560 -5.507 1.00 0.00 H new ATOM 203 N GLY A 15 -2.166 -0.011 -4.483 1.00 0.00 N ATOM 204 CA GLY A 15 -0.899 -0.685 -4.668 1.00 0.00 C ATOM 205 C GLY A 15 -0.352 -1.211 -3.366 1.00 0.00 C ATOM 206 O GLY A 15 -0.555 -0.605 -2.323 1.00 0.00 O ATOM 0 H GLY A 15 -2.537 -0.044 -3.534 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.025 -1.510 -5.370 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.181 0.005 -5.112 1.00 0.00 H new ATOM 210 N MET A 16 0.337 -2.341 -3.418 1.00 0.00 N ATOM 211 CA MET A 16 0.900 -2.933 -2.214 1.00 0.00 C ATOM 212 C MET A 16 1.717 -1.898 -1.437 1.00 0.00 C ATOM 213 O MET A 16 2.608 -1.253 -1.993 1.00 0.00 O ATOM 214 CB MET A 16 1.770 -4.137 -2.582 1.00 0.00 C ATOM 215 CG MET A 16 2.935 -3.794 -3.498 1.00 0.00 C ATOM 216 SD MET A 16 3.916 -5.239 -3.951 1.00 0.00 S ATOM 217 CE MET A 16 2.697 -6.219 -4.823 1.00 0.00 C ATOM 0 H MET A 16 0.519 -2.864 -4.275 1.00 0.00 H new ATOM 0 HA MET A 16 0.084 -3.271 -1.575 1.00 0.00 H new ATOM 0 HB2 MET A 16 2.158 -4.586 -1.668 1.00 0.00 H new ATOM 0 HB3 MET A 16 1.147 -4.889 -3.067 1.00 0.00 H new ATOM 0 HG2 MET A 16 2.553 -3.321 -4.403 1.00 0.00 H new ATOM 0 HG3 MET A 16 3.577 -3.065 -3.004 1.00 0.00 H new ATOM 0 HE1 MET A 16 3.201 -6.971 -5.430 1.00 0.00 H new ATOM 0 HE2 MET A 16 2.044 -6.712 -4.103 1.00 0.00 H new ATOM 0 HE3 MET A 16 2.103 -5.571 -5.467 1.00 0.00 H new ATOM 227 N CYS A 17 1.410 -1.742 -0.149 1.00 0.00 N ATOM 228 CA CYS A 17 2.119 -0.785 0.694 1.00 0.00 C ATOM 229 C CYS A 17 3.230 -1.480 1.469 1.00 0.00 C ATOM 230 O CYS A 17 3.053 -1.868 2.623 1.00 0.00 O ATOM 231 CB CYS A 17 1.156 -0.078 1.654 1.00 0.00 C ATOM 232 SG CYS A 17 0.595 1.573 1.104 1.00 0.00 S ATOM 0 H CYS A 17 0.677 -2.265 0.330 1.00 0.00 H new ATOM 0 HA CYS A 17 2.565 -0.030 0.047 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.282 -0.712 1.801 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.643 0.024 2.624 1.00 0.00 H new ATOM 237 N CYS A 18 4.370 -1.641 0.810 1.00 0.00 N ATOM 238 CA CYS A 18 5.521 -2.295 1.412 1.00 0.00 C ATOM 239 C CYS A 18 6.097 -1.460 2.548 1.00 0.00 C ATOM 240 O CYS A 18 6.238 -0.242 2.430 1.00 0.00 O ATOM 241 CB CYS A 18 6.593 -2.547 0.352 1.00 0.00 C ATOM 242 SG CYS A 18 6.004 -3.509 -1.078 1.00 0.00 S ATOM 0 H CYS A 18 4.521 -1.325 -0.148 1.00 0.00 H new ATOM 0 HA CYS A 18 5.191 -3.248 1.826 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.975 -1.589 0.000 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.429 -3.074 0.813 1.00 0.00 H new ATOM 247 N LYS A 19 6.427 -2.130 3.644 1.00 0.00 N ATOM 248 CA LYS A 19 6.993 -1.471 4.817 1.00 0.00 C ATOM 249 C LYS A 19 8.166 -0.568 4.438 1.00 0.00 C ATOM 250 O LYS A 19 8.916 -0.861 3.507 1.00 0.00 O ATOM 251 CB LYS A 19 7.420 -2.510 5.865 1.00 0.00 C ATOM 252 CG LYS A 19 8.158 -3.721 5.298 1.00 0.00 C ATOM 253 CD LYS A 19 9.565 -3.377 4.833 1.00 0.00 C ATOM 254 CE LYS A 19 10.213 -4.550 4.115 1.00 0.00 C ATOM 255 NZ LYS A 19 10.275 -5.765 4.975 1.00 0.00 N ATOM 0 H LYS A 19 6.312 -3.138 3.747 1.00 0.00 H new ATOM 0 HA LYS A 19 6.219 -0.839 5.252 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.060 -2.023 6.600 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.533 -2.857 6.395 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.210 -4.500 6.058 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.591 -4.129 4.461 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.529 -2.515 4.167 1.00 0.00 H new ATOM 0 HD3 LYS A 19 10.174 -3.092 5.691 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.651 -4.776 3.209 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.221 -4.273 3.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.827 -6.503 4.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 10.729 -5.527 5.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.312 -6.114 5.153 1.00 0.00 H new ATOM 269 N THR A 20 8.305 0.541 5.158 1.00 0.00 N ATOM 270 CA THR A 20 9.378 1.494 4.897 1.00 0.00 C ATOM 271 C THR A 20 10.745 0.860 5.128 1.00 0.00 C ATOM 272 O THR A 20 11.598 0.949 4.220 1.00 0.00 O ATOM 273 CB THR A 20 9.247 2.745 5.787 1.00 0.00 C ATOM 274 OG1 THR A 20 9.310 2.372 7.169 1.00 0.00 O ATOM 275 CG2 THR A 20 7.940 3.471 5.511 1.00 0.00 C ATOM 276 OXT THR A 20 10.951 0.280 6.213 1.00 0.00 O ATOM 0 H THR A 20 7.688 0.802 5.927 1.00 0.00 H new ATOM 0 HA THR A 20 9.290 1.790 3.852 1.00 0.00 H new ATOM 0 HB THR A 20 10.073 3.417 5.555 1.00 0.00 H new ATOM 0 HG1 THR A 20 9.744 1.497 7.252 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.870 4.351 6.151 1.00 0.00 H new ATOM 0 HG22 THR A 20 7.909 3.779 4.466 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.103 2.804 5.718 1.00 0.00 H new