USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=3 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+ 180:sc= -0.476 (180deg=-0.476) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) 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 159:sc= -0.196 (180deg=-0.845) 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 4.521 -10.507 1.783 1.00 0.00 N ATOM 2 CA ILE A 1 3.786 -9.673 0.799 1.00 0.00 C ATOM 3 C ILE A 1 3.339 -8.353 1.418 1.00 0.00 C ATOM 4 O ILE A 1 2.787 -8.327 2.519 1.00 0.00 O ATOM 5 CB ILE A 1 2.547 -10.413 0.254 1.00 0.00 C ATOM 6 CG1 ILE A 1 1.622 -10.823 1.403 1.00 0.00 C ATOM 7 CG2 ILE A 1 2.971 -11.630 -0.555 1.00 0.00 C ATOM 8 CD1 ILE A 1 0.341 -11.491 0.948 1.00 0.00 C ATOM 0 H1 ILE A 1 4.813 -11.398 1.334 1.00 0.00 H new ATOM 0 H2 ILE A 1 5.363 -9.994 2.113 1.00 0.00 H new ATOM 0 H3 ILE A 1 3.903 -10.714 2.593 1.00 0.00 H new ATOM 0 HA ILE A 1 4.475 -9.471 -0.021 1.00 0.00 H new ATOM 0 HB ILE A 1 1.999 -9.738 -0.403 1.00 0.00 H new ATOM 0 HG12 ILE A 1 2.159 -11.502 2.065 1.00 0.00 H new ATOM 0 HG13 ILE A 1 1.371 -9.938 1.989 1.00 0.00 H new ATOM 0 HG21 ILE A 1 2.086 -12.142 -0.933 1.00 0.00 H new ATOM 0 HG22 ILE A 1 3.592 -11.312 -1.393 1.00 0.00 H new ATOM 0 HG23 ILE A 1 3.539 -12.309 0.080 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -0.262 -11.752 1.818 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -0.219 -10.807 0.310 1.00 0.00 H new ATOM 0 HD13 ILE A 1 0.581 -12.395 0.388 1.00 0.00 H new ATOM 22 N CYS A 2 3.578 -7.258 0.705 1.00 0.00 N ATOM 23 CA CYS A 2 3.191 -5.941 1.188 1.00 0.00 C ATOM 24 C CYS A 2 1.673 -5.786 1.160 1.00 0.00 C ATOM 25 O CYS A 2 1.034 -6.022 0.131 1.00 0.00 O ATOM 26 CB CYS A 2 3.835 -4.846 0.334 1.00 0.00 C ATOM 27 SG CYS A 2 5.653 -4.936 0.223 1.00 0.00 S ATOM 0 H CYS A 2 4.036 -7.258 -0.206 1.00 0.00 H new ATOM 0 HA CYS A 2 3.540 -5.841 2.216 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.420 -4.898 -0.673 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.557 -3.875 0.743 1.00 0.00 H new ATOM 32 N ILE A 3 1.093 -5.380 2.284 1.00 0.00 N ATOM 33 CA ILE A 3 -0.347 -5.195 2.354 1.00 0.00 C ATOM 34 C ILE A 3 -0.790 -4.122 1.366 1.00 0.00 C ATOM 35 O ILE A 3 -0.680 -2.924 1.630 1.00 0.00 O ATOM 36 CB ILE A 3 -0.819 -4.829 3.778 1.00 0.00 C ATOM 37 CG1 ILE A 3 -0.074 -3.598 4.303 1.00 0.00 C ATOM 38 CG2 ILE A 3 -0.625 -6.013 4.715 1.00 0.00 C ATOM 39 CD1 ILE A 3 -0.497 -3.176 5.695 1.00 0.00 C ATOM 0 H ILE A 3 1.593 -5.175 3.149 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.808 -6.147 2.090 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.881 -4.585 3.736 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.996 -3.806 4.306 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.235 -2.767 3.617 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.961 -5.744 5.716 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.205 -6.862 4.354 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.431 -6.283 4.747 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.074 -2.298 5.998 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.560 -2.935 5.695 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.310 -3.990 6.395 1.00 0.00 H new ATOM 51 N PHE A 4 -1.271 -4.572 0.214 1.00 0.00 N ATOM 52 CA PHE A 4 -1.721 -3.671 -0.843 1.00 0.00 C ATOM 53 C PHE A 4 -2.741 -2.670 -0.295 1.00 0.00 C ATOM 54 O PHE A 4 -3.932 -2.964 -0.211 1.00 0.00 O ATOM 55 CB PHE A 4 -2.330 -4.492 -1.987 1.00 0.00 C ATOM 56 CG PHE A 4 -2.230 -3.850 -3.345 1.00 0.00 C ATOM 57 CD1 PHE A 4 -1.105 -3.126 -3.708 1.00 0.00 C ATOM 58 CD2 PHE A 4 -3.255 -3.990 -4.267 1.00 0.00 C ATOM 59 CE1 PHE A 4 -1.007 -2.550 -4.961 1.00 0.00 C ATOM 60 CE2 PHE A 4 -3.162 -3.420 -5.522 1.00 0.00 C ATOM 61 CZ PHE A 4 -2.036 -2.698 -5.869 1.00 0.00 C ATOM 0 H PHE A 4 -1.360 -5.562 -0.014 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.868 -3.108 -1.223 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -1.836 -5.463 -2.022 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.381 -4.677 -1.764 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.295 -3.010 -3.003 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -4.138 -4.552 -4.001 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.126 -1.985 -5.229 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -3.968 -3.539 -6.231 1.00 0.00 H new ATOM 0 HZ PHE A 4 -1.961 -2.250 -6.849 1.00 0.00 H new ATOM 71 N CYS A 5 -2.251 -1.494 0.092 1.00 0.00 N ATOM 72 CA CYS A 5 -3.100 -0.442 0.655 1.00 0.00 C ATOM 73 C CYS A 5 -3.935 0.253 -0.415 1.00 0.00 C ATOM 74 O CYS A 5 -3.425 1.077 -1.171 1.00 0.00 O ATOM 75 CB CYS A 5 -2.243 0.605 1.369 1.00 0.00 C ATOM 76 SG CYS A 5 -1.225 -0.043 2.730 1.00 0.00 S ATOM 0 H CYS A 5 -1.265 -1.243 0.026 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.776 -0.923 1.362 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.588 1.078 0.637 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.897 1.383 1.762 1.00 0.00 H new ATOM 81 N CYS A 6 -5.223 -0.060 -0.460 1.00 0.00 N ATOM 82 CA CYS A 6 -6.121 0.558 -1.428 1.00 0.00 C ATOM 83 C CYS A 6 -6.685 1.875 -0.904 1.00 0.00 C ATOM 84 O CYS A 6 -7.878 1.985 -0.618 1.00 0.00 O ATOM 85 CB CYS A 6 -7.249 -0.399 -1.807 1.00 0.00 C ATOM 86 SG CYS A 6 -6.728 -1.735 -2.930 1.00 0.00 S ATOM 0 H CYS A 6 -5.669 -0.736 0.160 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.540 0.779 -2.324 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.661 -0.839 -0.899 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -8.052 0.168 -2.279 1.00 0.00 H new ATOM 91 N GLY A 7 -5.815 2.874 -0.786 1.00 0.00 N ATOM 92 CA GLY A 7 -6.235 4.179 -0.305 1.00 0.00 C ATOM 93 C GLY A 7 -6.397 4.230 1.201 1.00 0.00 C ATOM 94 O GLY A 7 -7.378 4.775 1.706 1.00 0.00 O ATOM 0 H GLY A 7 -4.824 2.803 -1.016 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.503 4.926 -0.612 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.181 4.447 -0.776 1.00 0.00 H new ATOM 98 N CYS A 8 -5.429 3.670 1.921 1.00 0.00 N ATOM 99 CA CYS A 8 -5.472 3.667 3.380 1.00 0.00 C ATOM 100 C CYS A 8 -5.207 5.042 3.925 1.00 0.00 C ATOM 101 O CYS A 8 -5.893 5.535 4.822 1.00 0.00 O ATOM 102 CB CYS A 8 -4.381 2.755 3.971 1.00 0.00 C ATOM 103 SG CYS A 8 -2.664 3.435 3.875 1.00 0.00 S ATOM 0 H CYS A 8 -4.609 3.215 1.520 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.466 3.314 3.655 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.620 2.557 5.016 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.407 1.797 3.451 1.00 0.00 H new ATOM 108 N CYS A 9 -4.118 5.589 3.441 1.00 0.00 N ATOM 109 CA CYS A 9 -3.614 6.839 3.915 1.00 0.00 C ATOM 110 C CYS A 9 -3.333 7.819 2.775 1.00 0.00 C ATOM 111 O CYS A 9 -3.846 8.938 2.766 1.00 0.00 O ATOM 112 CB CYS A 9 -2.351 6.467 4.676 1.00 0.00 C ATOM 113 SG CYS A 9 -2.464 4.795 5.445 1.00 0.00 S ATOM 0 H CYS A 9 -3.557 5.169 2.700 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.335 7.361 4.544 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.499 6.495 3.997 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.165 7.210 5.452 1.00 0.00 H new ATOM 118 N HIS A 10 -2.513 7.387 1.821 1.00 0.00 N ATOM 119 CA HIS A 10 -2.155 8.219 0.677 1.00 0.00 C ATOM 120 C HIS A 10 -3.312 8.306 -0.318 1.00 0.00 C ATOM 121 O HIS A 10 -4.474 8.403 0.077 1.00 0.00 O ATOM 122 CB HIS A 10 -0.909 7.654 -0.011 1.00 0.00 C ATOM 123 CG HIS A 10 0.288 7.580 0.886 1.00 0.00 C ATOM 124 ND1 HIS A 10 0.843 8.684 1.497 1.00 0.00 N ATOM 125 CD2 HIS A 10 1.040 6.521 1.273 1.00 0.00 C ATOM 126 CE1 HIS A 10 1.883 8.310 2.221 1.00 0.00 C ATOM 127 NE2 HIS A 10 2.023 7.002 2.103 1.00 0.00 N ATOM 0 H HIS A 10 -2.083 6.462 1.818 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.940 9.225 1.038 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.133 6.656 -0.388 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -0.668 8.274 -0.875 1.00 0.00 H new ATOM 0 HD2 HIS A 10 0.894 5.491 0.983 1.00 0.00 H new ATOM 0 HE1 HIS A 10 2.511 8.963 2.809 1.00 0.00 H new ATOM 0 HE2 HIS A 10 2.744 6.440 2.555 1.00 0.00 H new ATOM 136 N ARG A 11 -2.990 8.264 -1.611 1.00 0.00 N ATOM 137 CA ARG A 11 -4.003 8.330 -2.656 1.00 0.00 C ATOM 138 C ARG A 11 -4.950 7.143 -2.561 1.00 0.00 C ATOM 139 O ARG A 11 -4.582 6.084 -2.052 1.00 0.00 O ATOM 140 CB ARG A 11 -3.351 8.362 -4.040 1.00 0.00 C ATOM 141 CG ARG A 11 -2.475 9.582 -4.276 1.00 0.00 C ATOM 142 CD ARG A 11 -1.919 9.596 -5.692 1.00 0.00 C ATOM 143 NE ARG A 11 -1.109 8.414 -5.975 1.00 0.00 N ATOM 144 CZ ARG A 11 -0.543 8.173 -7.154 1.00 0.00 C ATOM 145 NH1 ARG A 11 -0.698 9.030 -8.155 1.00 0.00 N ATOM 146 NH2 ARG A 11 0.181 7.077 -7.333 1.00 0.00 N ATOM 0 H ARG A 11 -2.034 8.184 -1.957 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.573 9.248 -2.514 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.748 7.463 -4.169 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.132 8.334 -4.800 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.055 10.488 -4.101 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.653 9.587 -3.560 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.743 9.650 -6.404 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.315 10.492 -5.835 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.970 7.735 -5.226 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.252 9.876 -8.021 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.263 8.843 -9.058 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.305 6.417 -6.566 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.614 6.894 -8.238 1.00 0.00 H new ATOM 160 N SER A 12 -6.168 7.326 -3.057 1.00 0.00 N ATOM 161 CA SER A 12 -7.171 6.269 -3.033 1.00 0.00 C ATOM 162 C SER A 12 -6.650 5.027 -3.745 1.00 0.00 C ATOM 163 O SER A 12 -6.996 3.901 -3.386 1.00 0.00 O ATOM 164 CB SER A 12 -8.466 6.747 -3.690 1.00 0.00 C ATOM 165 OG SER A 12 -8.256 7.083 -5.050 1.00 0.00 O ATOM 0 H SER A 12 -6.485 8.198 -3.481 1.00 0.00 H new ATOM 0 HA SER A 12 -7.379 6.016 -1.994 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.223 5.966 -3.618 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.851 7.614 -3.153 1.00 0.00 H new ATOM 0 HG SER A 12 -9.100 7.384 -5.447 1.00 0.00 H new ATOM 171 N LYS A 13 -5.817 5.246 -4.758 1.00 0.00 N ATOM 172 CA LYS A 13 -5.241 4.149 -5.530 1.00 0.00 C ATOM 173 C LYS A 13 -4.512 3.158 -4.627 1.00 0.00 C ATOM 174 O LYS A 13 -3.827 3.550 -3.683 1.00 0.00 O ATOM 175 CB LYS A 13 -4.272 4.680 -6.589 1.00 0.00 C ATOM 176 CG LYS A 13 -4.935 5.543 -7.650 1.00 0.00 C ATOM 177 CD LYS A 13 -3.971 5.869 -8.783 1.00 0.00 C ATOM 178 CE LYS A 13 -3.512 4.608 -9.503 1.00 0.00 C ATOM 179 NZ LYS A 13 -2.546 4.906 -10.596 1.00 0.00 N ATOM 0 H LYS A 13 -5.525 6.174 -5.064 1.00 0.00 H new ATOM 0 HA LYS A 13 -6.065 3.633 -6.023 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.493 5.261 -6.096 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.781 3.836 -7.075 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.807 5.025 -8.050 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.293 6.468 -7.197 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.455 6.539 -9.493 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.105 6.398 -8.385 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.049 3.930 -8.786 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.378 4.092 -9.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.261 4.019 -11.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.995 5.532 -11.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.707 5.375 -10.199 1.00 0.00 H new ATOM 193 N CYS A 14 -4.666 1.873 -4.932 1.00 0.00 N ATOM 194 CA CYS A 14 -4.027 0.815 -4.158 1.00 0.00 C ATOM 195 C CYS A 14 -2.506 0.912 -4.252 1.00 0.00 C ATOM 196 O CYS A 14 -1.960 1.323 -5.277 1.00 0.00 O ATOM 197 CB CYS A 14 -4.498 -0.555 -4.647 1.00 0.00 C ATOM 198 SG CYS A 14 -6.311 -0.764 -4.669 1.00 0.00 S ATOM 0 H CYS A 14 -5.230 1.539 -5.713 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.313 0.938 -3.113 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.113 -0.720 -5.653 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.063 -1.324 -4.009 1.00 0.00 H new ATOM 203 N GLY A 15 -1.833 0.530 -3.172 1.00 0.00 N ATOM 204 CA GLY A 15 -0.382 0.574 -3.133 1.00 0.00 C ATOM 205 C GLY A 15 0.176 -0.332 -2.056 1.00 0.00 C ATOM 206 O GLY A 15 -0.137 -0.172 -0.878 1.00 0.00 O ATOM 0 H GLY A 15 -2.270 0.188 -2.316 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.017 0.276 -4.102 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.053 1.598 -2.954 1.00 0.00 H new ATOM 210 N MET A 16 0.990 -1.296 -2.469 1.00 0.00 N ATOM 211 CA MET A 16 1.583 -2.261 -1.549 1.00 0.00 C ATOM 212 C MET A 16 2.283 -1.582 -0.377 1.00 0.00 C ATOM 213 O MET A 16 2.983 -0.583 -0.547 1.00 0.00 O ATOM 214 CB MET A 16 2.570 -3.156 -2.301 1.00 0.00 C ATOM 215 CG MET A 16 3.743 -2.397 -2.903 1.00 0.00 C ATOM 216 SD MET A 16 4.860 -3.467 -3.829 1.00 0.00 S ATOM 217 CE MET A 16 3.764 -4.074 -5.108 1.00 0.00 C ATOM 0 H MET A 16 1.257 -1.431 -3.444 1.00 0.00 H new ATOM 0 HA MET A 16 0.774 -2.866 -1.139 1.00 0.00 H new ATOM 0 HB2 MET A 16 2.951 -3.916 -1.619 1.00 0.00 H new ATOM 0 HB3 MET A 16 2.040 -3.679 -3.097 1.00 0.00 H new ATOM 0 HG2 MET A 16 3.365 -1.615 -3.562 1.00 0.00 H new ATOM 0 HG3 MET A 16 4.298 -1.902 -2.106 1.00 0.00 H new ATOM 0 HE1 MET A 16 4.353 -4.431 -5.953 1.00 0.00 H new ATOM 0 HE2 MET A 16 3.163 -4.893 -4.713 1.00 0.00 H new ATOM 0 HE3 MET A 16 3.108 -3.268 -5.438 1.00 0.00 H new ATOM 227 N CYS A 17 2.090 -2.141 0.817 1.00 0.00 N ATOM 228 CA CYS A 17 2.706 -1.602 2.028 1.00 0.00 C ATOM 229 C CYS A 17 3.416 -2.702 2.813 1.00 0.00 C ATOM 230 O CYS A 17 2.799 -3.683 3.214 1.00 0.00 O ATOM 231 CB CYS A 17 1.648 -0.960 2.927 1.00 0.00 C ATOM 232 SG CYS A 17 0.677 0.361 2.141 1.00 0.00 S ATOM 0 H CYS A 17 1.512 -2.967 0.971 1.00 0.00 H new ATOM 0 HA CYS A 17 3.433 -0.850 1.721 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.966 -1.737 3.272 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.141 -0.553 3.810 1.00 0.00 H new ATOM 237 N CYS A 18 4.710 -2.525 3.048 1.00 0.00 N ATOM 238 CA CYS A 18 5.486 -3.503 3.803 1.00 0.00 C ATOM 239 C CYS A 18 6.009 -2.904 5.101 1.00 0.00 C ATOM 240 O CYS A 18 6.321 -1.714 5.165 1.00 0.00 O ATOM 241 CB CYS A 18 6.640 -4.056 2.966 1.00 0.00 C ATOM 242 SG CYS A 18 6.229 -5.583 2.057 1.00 0.00 S ATOM 0 H CYS A 18 5.244 -1.717 2.728 1.00 0.00 H new ATOM 0 HA CYS A 18 4.820 -4.329 4.053 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.956 -3.295 2.253 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.489 -4.252 3.621 1.00 0.00 H new ATOM 247 N LYS A 19 6.084 -3.739 6.135 1.00 0.00 N ATOM 248 CA LYS A 19 6.553 -3.310 7.451 1.00 0.00 C ATOM 249 C LYS A 19 7.786 -2.412 7.354 1.00 0.00 C ATOM 250 O LYS A 19 8.657 -2.615 6.509 1.00 0.00 O ATOM 251 CB LYS A 19 6.839 -4.531 8.343 1.00 0.00 C ATOM 252 CG LYS A 19 7.548 -5.685 7.637 1.00 0.00 C ATOM 253 CD LYS A 19 8.988 -5.350 7.283 1.00 0.00 C ATOM 254 CE LYS A 19 9.682 -6.523 6.610 1.00 0.00 C ATOM 255 NZ LYS A 19 11.099 -6.213 6.270 1.00 0.00 N ATOM 0 H LYS A 19 5.824 -4.724 6.086 1.00 0.00 H new ATOM 0 HA LYS A 19 5.758 -2.719 7.906 1.00 0.00 H new ATOM 0 HB2 LYS A 19 7.448 -4.211 9.189 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.896 -4.896 8.749 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.530 -6.566 8.279 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.003 -5.941 6.728 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.009 -4.484 6.621 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.531 -5.074 8.187 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.649 -7.391 7.269 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.142 -6.792 5.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 11.535 -7.039 5.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.131 -5.401 5.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 11.622 -5.982 7.139 1.00 0.00 H new ATOM 269 N THR A 20 7.840 -1.408 8.224 1.00 0.00 N ATOM 270 CA THR A 20 8.953 -0.467 8.245 1.00 0.00 C ATOM 271 C THR A 20 10.232 -1.141 8.730 1.00 0.00 C ATOM 272 O THR A 20 11.324 -0.724 8.291 1.00 0.00 O ATOM 273 CB THR A 20 8.647 0.745 9.145 1.00 0.00 C ATOM 274 OG1 THR A 20 9.770 1.636 9.170 1.00 0.00 O ATOM 275 CG2 THR A 20 8.313 0.302 10.561 1.00 0.00 C ATOM 276 OXT THR A 20 10.130 -2.080 9.548 1.00 0.00 O ATOM 0 H THR A 20 7.123 -1.226 8.926 1.00 0.00 H new ATOM 0 HA THR A 20 9.095 -0.120 7.221 1.00 0.00 H new ATOM 0 HB THR A 20 7.782 1.263 8.732 1.00 0.00 H new ATOM 0 HG1 THR A 20 9.566 2.404 9.743 1.00 0.00 H new ATOM 0 HG21 THR A 20 8.101 1.177 11.176 1.00 0.00 H new ATOM 0 HG22 THR A 20 7.439 -0.348 10.542 1.00 0.00 H new ATOM 0 HG23 THR A 20 9.160 -0.240 10.982 1.00 0.00 H new