USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 125 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 15 HIS : no HD1:sc= -0.104 X(o=-0.1,f=-0.0049) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 149:sc= -0.335 (180deg=-1.4) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 97 N CYS A 7 15.149 0.487 -5.556 1.00 74.24 N ATOM 98 CA CYS A 7 16.036 -0.593 -5.971 1.00 41.41 C ATOM 99 C CYS A 7 15.733 -1.873 -5.198 1.00 0.12 C ATOM 100 O CYS A 7 15.698 -1.874 -3.968 1.00 13.32 O ATOM 101 CB CYS A 7 17.497 -0.189 -5.758 1.00 53.33 C ATOM 102 SG CYS A 7 18.558 -0.441 -7.217 1.00 72.24 S ATOM 0 HA CYS A 7 15.868 -0.782 -7.031 1.00 41.41 H new ATOM 0 HB2 CYS A 7 17.534 0.862 -5.472 1.00 53.33 H new ATOM 0 HB3 CYS A 7 17.903 -0.761 -4.924 1.00 53.33 H new ATOM 107 N ILE A 8 15.517 -2.961 -5.930 1.00 15.43 N ATOM 108 CA ILE A 8 15.218 -4.248 -5.313 1.00 55.44 C ATOM 109 C ILE A 8 15.636 -5.401 -6.220 1.00 32.15 C ATOM 110 O ILE A 8 16.022 -5.193 -7.370 1.00 4.43 O ATOM 111 CB ILE A 8 13.718 -4.383 -4.988 1.00 40.13 C ATOM 112 CG1 ILE A 8 12.873 -3.950 -6.188 1.00 42.03 C ATOM 113 CG2 ILE A 8 13.366 -3.556 -3.760 1.00 3.11 C ATOM 114 CD1 ILE A 8 11.389 -4.162 -5.990 1.00 20.12 C ATOM 0 H ILE A 8 15.543 -2.977 -6.950 1.00 15.43 H new ATOM 0 HA ILE A 8 15.787 -4.293 -4.384 1.00 55.44 H new ATOM 0 HB ILE A 8 13.500 -5.429 -4.773 1.00 40.13 H new ATOM 0 HG12 ILE A 8 13.057 -2.895 -6.390 1.00 42.03 H new ATOM 0 HG13 ILE A 8 13.197 -4.504 -7.069 1.00 42.03 H new ATOM 0 HG21 ILE A 8 12.303 -3.661 -3.543 1.00 3.11 H new ATOM 0 HG22 ILE A 8 13.947 -3.906 -2.907 1.00 3.11 H new ATOM 0 HG23 ILE A 8 13.595 -2.507 -3.950 1.00 3.11 H new ATOM 0 HD11 ILE A 8 10.853 -3.833 -6.880 1.00 20.12 H new ATOM 0 HD12 ILE A 8 11.192 -5.220 -5.818 1.00 20.12 H new ATOM 0 HD13 ILE A 8 11.051 -3.586 -5.129 1.00 20.12 H new ATOM 126 N PHE A 9 15.554 -6.618 -5.693 1.00 20.51 N ATOM 127 CA PHE A 9 15.923 -7.807 -6.455 1.00 11.30 C ATOM 128 C PHE A 9 14.801 -8.214 -7.405 1.00 73.12 C ATOM 129 O PHE A 9 13.627 -7.936 -7.154 1.00 24.54 O ATOM 130 CB PHE A 9 16.249 -8.963 -5.508 1.00 21.31 C ATOM 131 CG PHE A 9 17.699 -9.358 -5.522 1.00 41.30 C ATOM 132 CD1 PHE A 9 18.620 -8.688 -4.732 1.00 51.14 C ATOM 133 CD2 PHE A 9 18.140 -10.398 -6.323 1.00 35.25 C ATOM 134 CE1 PHE A 9 19.955 -9.048 -4.744 1.00 74.23 C ATOM 135 CE2 PHE A 9 19.473 -10.763 -6.338 1.00 64.42 C ATOM 136 CZ PHE A 9 20.381 -10.088 -5.547 1.00 33.43 C ATOM 0 H PHE A 9 15.236 -6.808 -4.743 1.00 20.51 H new ATOM 0 HA PHE A 9 16.807 -7.570 -7.046 1.00 11.30 H new ATOM 0 HB2 PHE A 9 15.967 -8.682 -4.493 1.00 21.31 H new ATOM 0 HB3 PHE A 9 15.642 -9.827 -5.780 1.00 21.31 H new ATOM 0 HD1 PHE A 9 18.291 -7.876 -4.100 1.00 51.14 H new ATOM 0 HD2 PHE A 9 17.434 -10.930 -6.943 1.00 35.25 H new ATOM 0 HE1 PHE A 9 20.664 -8.517 -4.126 1.00 74.23 H new ATOM 0 HE2 PHE A 9 19.804 -11.575 -6.968 1.00 64.42 H new ATOM 0 HZ PHE A 9 21.423 -10.373 -5.556 1.00 33.43 H new ATOM 146 N CYS A 10 15.169 -8.873 -8.498 1.00 75.03 N ATOM 147 CA CYS A 10 14.196 -9.318 -9.488 1.00 31.42 C ATOM 148 C CYS A 10 14.805 -10.362 -10.420 1.00 22.41 C ATOM 149 O CYS A 10 15.959 -10.241 -10.834 1.00 74.51 O ATOM 150 CB CYS A 10 13.684 -8.128 -10.302 1.00 41.14 C ATOM 151 SG CYS A 10 14.906 -6.794 -10.516 1.00 53.13 S ATOM 0 H CYS A 10 16.135 -9.111 -8.721 1.00 75.03 H new ATOM 0 HA CYS A 10 13.360 -9.774 -8.958 1.00 31.42 H new ATOM 0 HB2 CYS A 10 13.371 -8.481 -11.285 1.00 41.14 H new ATOM 0 HB3 CYS A 10 12.799 -7.721 -9.813 1.00 41.14 H new ATOM 156 N CYS A 11 14.023 -11.385 -10.745 1.00 64.52 N ATOM 157 CA CYS A 11 14.484 -12.451 -11.627 1.00 24.15 C ATOM 158 C CYS A 11 14.083 -12.172 -13.072 1.00 45.45 C ATOM 159 O CYS A 11 13.049 -12.643 -13.543 1.00 13.13 O ATOM 160 CB CYS A 11 13.912 -13.796 -11.178 1.00 33.50 C ATOM 161 SG CYS A 11 14.727 -14.499 -9.707 1.00 10.30 S ATOM 0 H CYS A 11 13.066 -11.499 -10.411 1.00 64.52 H new ATOM 0 HA CYS A 11 15.572 -12.490 -11.571 1.00 24.15 H new ATOM 0 HB2 CYS A 11 12.849 -13.675 -10.968 1.00 33.50 H new ATOM 0 HB3 CYS A 11 13.995 -14.507 -12.000 1.00 33.50 H new ATOM 166 N GLY A 12 14.911 -11.402 -13.773 1.00 23.32 N ATOM 167 CA GLY A 12 14.626 -11.074 -15.157 1.00 62.01 C ATOM 168 C GLY A 12 14.426 -9.586 -15.371 1.00 21.41 C ATOM 169 O GLY A 12 13.480 -9.169 -16.039 1.00 20.33 O ATOM 0 H GLY A 12 15.774 -11.000 -13.406 1.00 23.32 H new ATOM 0 HA2 GLY A 12 15.446 -11.421 -15.786 1.00 62.01 H new ATOM 0 HA3 GLY A 12 13.731 -11.607 -15.477 1.00 62.01 H new ATOM 173 N CYS A 13 15.319 -8.783 -14.801 1.00 52.10 N ATOM 174 CA CYS A 13 15.236 -7.334 -14.930 1.00 41.41 C ATOM 175 C CYS A 13 16.606 -6.735 -15.231 1.00 3.12 C ATOM 176 O CYS A 13 17.631 -7.406 -15.103 1.00 70.11 O ATOM 177 CB CYS A 13 14.669 -6.718 -13.649 1.00 13.13 C ATOM 178 SG CYS A 13 15.790 -6.817 -12.217 1.00 31.14 S ATOM 0 H CYS A 13 16.108 -9.112 -14.245 1.00 52.10 H new ATOM 0 HA CYS A 13 14.569 -7.107 -15.761 1.00 41.41 H new ATOM 0 HB2 CYS A 13 14.429 -5.672 -13.837 1.00 13.13 H new ATOM 0 HB3 CYS A 13 13.734 -7.220 -13.400 1.00 13.13 H new ATOM 183 N CYS A 14 16.618 -5.468 -15.632 1.00 2.54 N ATOM 184 CA CYS A 14 17.862 -4.777 -15.951 1.00 31.43 C ATOM 185 C CYS A 14 18.861 -5.730 -16.600 1.00 44.02 C ATOM 186 O CYS A 14 20.043 -5.737 -16.255 1.00 24.15 O ATOM 187 CB CYS A 14 18.470 -4.166 -14.687 1.00 54.25 C ATOM 188 SG CYS A 14 19.018 -5.393 -13.457 1.00 15.50 S ATOM 0 H CYS A 14 15.779 -4.898 -15.744 1.00 2.54 H new ATOM 0 HA CYS A 14 17.635 -3.979 -16.658 1.00 31.43 H new ATOM 0 HB2 CYS A 14 19.321 -3.546 -14.969 1.00 54.25 H new ATOM 0 HB3 CYS A 14 17.735 -3.508 -14.225 1.00 54.25 H new ATOM 193 N HIS A 15 18.379 -6.533 -17.544 1.00 22.15 N ATOM 194 CA HIS A 15 19.230 -7.490 -18.242 1.00 0.15 C ATOM 195 C HIS A 15 19.828 -8.499 -17.266 1.00 73.10 C ATOM 196 O HIS A 15 21.047 -8.580 -17.112 1.00 11.31 O ATOM 197 CB HIS A 15 20.347 -6.760 -18.988 1.00 65.21 C ATOM 198 CG HIS A 15 19.867 -5.589 -19.788 1.00 44.23 C ATOM 199 ND1 HIS A 15 19.463 -5.690 -21.103 1.00 3.54 N ATOM 200 CD2 HIS A 15 19.727 -4.285 -19.453 1.00 20.33 C ATOM 201 CE1 HIS A 15 19.096 -4.499 -21.541 1.00 23.23 C ATOM 202 NE2 HIS A 15 19.247 -3.628 -20.559 1.00 33.53 N ATOM 0 H HIS A 15 17.404 -6.540 -17.843 1.00 22.15 H new ATOM 0 HA HIS A 15 18.614 -8.029 -18.962 1.00 0.15 H new ATOM 0 HB2 HIS A 15 21.090 -6.417 -18.268 1.00 65.21 H new ATOM 0 HB3 HIS A 15 20.848 -7.463 -19.653 1.00 65.21 H new ATOM 0 HD2 HIS A 15 19.951 -3.843 -18.493 1.00 20.33 H new ATOM 0 HE1 HIS A 15 18.734 -4.275 -22.534 1.00 23.23 H new ATOM 0 HE2 HIS A 15 19.041 -2.631 -20.614 1.00 33.53 H new ATOM 210 N ARG A 16 18.962 -9.264 -16.610 1.00 4.03 N ATOM 211 CA ARG A 16 19.405 -10.267 -15.648 1.00 43.40 C ATOM 212 C ARG A 16 18.376 -11.385 -15.516 1.00 62.21 C ATOM 213 O ARG A 16 17.508 -11.345 -14.644 1.00 63.21 O ATOM 214 CB ARG A 16 19.649 -9.620 -14.283 1.00 20.21 C ATOM 215 CG ARG A 16 20.901 -10.126 -13.585 1.00 33.24 C ATOM 216 CD ARG A 16 20.850 -11.632 -13.372 1.00 1.24 C ATOM 217 NE ARG A 16 21.794 -12.338 -14.232 1.00 62.20 N ATOM 218 CZ ARG A 16 23.102 -12.393 -14.000 1.00 12.11 C ATOM 219 NH1 ARG A 16 23.616 -11.785 -12.940 1.00 30.20 N ATOM 220 NH2 ARG A 16 23.897 -13.057 -14.829 1.00 51.24 N ATOM 0 H ARG A 16 17.950 -9.209 -16.727 1.00 4.03 H new ATOM 0 HA ARG A 16 20.338 -10.697 -16.012 1.00 43.40 H new ATOM 0 HB2 ARG A 16 19.725 -8.540 -14.411 1.00 20.21 H new ATOM 0 HB3 ARG A 16 18.786 -9.805 -13.643 1.00 20.21 H new ATOM 0 HG2 ARG A 16 21.778 -9.871 -14.179 1.00 33.24 H new ATOM 0 HG3 ARG A 16 21.011 -9.625 -12.623 1.00 33.24 H new ATOM 0 HD2 ARG A 16 21.071 -11.858 -12.329 1.00 1.24 H new ATOM 0 HD3 ARG A 16 19.840 -11.992 -13.570 1.00 1.24 H new ATOM 0 HE ARG A 16 21.430 -12.816 -15.057 1.00 62.20 H new ATOM 0 HH11 ARG A 16 23.008 -11.274 -12.300 1.00 30.20 H new ATOM 0 HH12 ARG A 16 24.620 -11.829 -12.764 1.00 30.20 H new ATOM 0 HH21 ARG A 16 23.505 -13.526 -15.645 1.00 51.24 H new ATOM 0 HH22 ARG A 16 24.900 -13.098 -14.650 1.00 51.24 H new ATOM 234 N SER A 17 18.481 -12.384 -16.387 1.00 51.43 N ATOM 235 CA SER A 17 17.558 -13.512 -16.372 1.00 30.45 C ATOM 236 C SER A 17 17.564 -14.201 -15.010 1.00 63.11 C ATOM 237 O SER A 17 16.526 -14.335 -14.363 1.00 11.10 O ATOM 238 CB SER A 17 17.927 -14.517 -17.465 1.00 53.40 C ATOM 239 OG SER A 17 16.918 -15.500 -17.616 1.00 24.43 O ATOM 0 H SER A 17 19.197 -12.435 -17.112 1.00 51.43 H new ATOM 0 HA SER A 17 16.555 -13.130 -16.563 1.00 30.45 H new ATOM 0 HB2 SER A 17 18.074 -13.994 -18.410 1.00 53.40 H new ATOM 0 HB3 SER A 17 18.873 -14.998 -17.217 1.00 53.40 H new ATOM 0 HG SER A 17 17.177 -16.129 -18.321 1.00 24.43 H new ATOM 245 N LYS A 18 18.744 -14.636 -14.580 1.00 50.02 N ATOM 246 CA LYS A 18 18.890 -15.311 -13.296 1.00 52.11 C ATOM 247 C LYS A 18 18.148 -14.556 -12.198 1.00 54.22 C ATOM 248 O LYS A 18 17.004 -14.876 -11.874 1.00 71.42 O ATOM 249 CB LYS A 18 20.370 -15.439 -12.929 1.00 61.32 C ATOM 250 CG LYS A 18 20.605 -15.975 -11.528 1.00 25.21 C ATOM 251 CD LYS A 18 21.743 -16.981 -11.499 1.00 35.41 C ATOM 252 CE LYS A 18 23.096 -16.291 -11.429 1.00 0.43 C ATOM 253 NZ LYS A 18 23.524 -16.049 -10.023 1.00 60.31 N ATOM 0 H LYS A 18 19.614 -14.533 -15.103 1.00 50.02 H new ATOM 0 HA LYS A 18 18.456 -16.307 -13.386 1.00 52.11 H new ATOM 0 HB2 LYS A 18 20.858 -16.097 -13.647 1.00 61.32 H new ATOM 0 HB3 LYS A 18 20.844 -14.462 -13.019 1.00 61.32 H new ATOM 0 HG2 LYS A 18 20.832 -15.148 -10.855 1.00 25.21 H new ATOM 0 HG3 LYS A 18 19.693 -16.445 -11.160 1.00 25.21 H new ATOM 0 HD2 LYS A 18 21.625 -17.641 -10.639 1.00 35.41 H new ATOM 0 HD3 LYS A 18 21.699 -17.608 -12.390 1.00 35.41 H new ATOM 0 HE2 LYS A 18 23.842 -16.903 -11.935 1.00 0.43 H new ATOM 0 HE3 LYS A 18 23.047 -15.342 -11.962 1.00 0.43 H new ATOM 0 HZ1 LYS A 18 24.451 -15.577 -10.019 1.00 60.31 H new ATOM 0 HZ2 LYS A 18 22.825 -15.444 -9.547 1.00 60.31 H new ATOM 0 HZ3 LYS A 18 23.595 -16.957 -9.521 1.00 60.31 H new ATOM 267 N CYS A 19 18.804 -13.550 -11.630 1.00 21.13 N ATOM 268 CA CYS A 19 18.207 -12.748 -10.568 1.00 70.44 C ATOM 269 C CYS A 19 19.190 -11.696 -10.063 1.00 23.34 C ATOM 270 O CYS A 19 20.238 -12.027 -9.508 1.00 53.32 O ATOM 271 CB CYS A 19 17.762 -13.645 -9.412 1.00 62.21 C ATOM 272 SG CYS A 19 16.056 -13.340 -8.848 1.00 51.13 S ATOM 0 H CYS A 19 19.750 -13.270 -11.888 1.00 21.13 H new ATOM 0 HA CYS A 19 17.336 -12.237 -10.978 1.00 70.44 H new ATOM 0 HB2 CYS A 19 17.851 -14.687 -9.720 1.00 62.21 H new ATOM 0 HB3 CYS A 19 18.442 -13.502 -8.572 1.00 62.21 H new ATOM 277 N GLY A 20 18.844 -10.428 -10.257 1.00 0.03 N ATOM 278 CA GLY A 20 19.705 -9.347 -9.814 1.00 70.20 C ATOM 279 C GLY A 20 18.925 -8.182 -9.239 1.00 4.32 C ATOM 280 O GLY A 20 17.696 -8.164 -9.290 1.00 53.14 O ATOM 0 H GLY A 20 17.982 -10.129 -10.713 1.00 0.03 H new ATOM 0 HA2 GLY A 20 20.397 -9.724 -9.061 1.00 70.20 H new ATOM 0 HA3 GLY A 20 20.306 -8.998 -10.654 1.00 70.20 H new ATOM 284 N MET A 21 19.641 -7.208 -8.687 1.00 3.42 N ATOM 285 CA MET A 21 19.007 -6.034 -8.098 1.00 70.10 C ATOM 286 C MET A 21 19.098 -4.837 -9.040 1.00 32.53 C ATOM 287 O MET A 21 20.183 -4.473 -9.494 1.00 23.13 O ATOM 288 CB MET A 21 19.661 -5.694 -6.756 1.00 75.05 C ATOM 289 CG MET A 21 18.937 -4.597 -5.990 1.00 23.42 C ATOM 290 SD MET A 21 20.020 -3.723 -4.843 1.00 10.31 S ATOM 291 CE MET A 21 21.204 -3.003 -5.979 1.00 0.43 C ATOM 0 H MET A 21 20.660 -7.208 -8.635 1.00 3.42 H new ATOM 0 HA MET A 21 17.954 -6.264 -7.933 1.00 70.10 H new ATOM 0 HB2 MET A 21 19.698 -6.593 -6.140 1.00 75.05 H new ATOM 0 HB3 MET A 21 20.692 -5.385 -6.931 1.00 75.05 H new ATOM 0 HG2 MET A 21 18.512 -3.885 -6.697 1.00 23.42 H new ATOM 0 HG3 MET A 21 18.105 -5.033 -5.438 1.00 23.42 H new ATOM 0 HE1 MET A 21 21.568 -2.058 -5.575 1.00 0.43 H new ATOM 0 HE2 MET A 21 22.042 -3.687 -6.113 1.00 0.43 H new ATOM 0 HE3 MET A 21 20.723 -2.825 -6.941 1.00 0.43 H new ATOM 301 N CYS A 22 17.952 -4.229 -9.329 1.00 4.14 N ATOM 302 CA CYS A 22 17.903 -3.073 -10.216 1.00 61.31 C ATOM 303 C CYS A 22 16.988 -1.991 -9.650 1.00 72.44 C ATOM 304 O CYS A 22 16.137 -2.263 -8.803 1.00 75.23 O ATOM 305 CB CYS A 22 17.417 -3.492 -11.606 1.00 23.04 C ATOM 306 SG CYS A 22 17.731 -5.241 -12.008 1.00 24.14 S ATOM 0 H CYS A 22 17.045 -4.518 -8.962 1.00 4.14 H new ATOM 0 HA CYS A 22 18.911 -2.665 -10.297 1.00 61.31 H new ATOM 0 HB2 CYS A 22 16.346 -3.300 -11.678 1.00 23.04 H new ATOM 0 HB3 CYS A 22 17.904 -2.865 -12.353 1.00 23.04 H new ATOM 311 N CYS A 23 17.170 -0.763 -10.124 1.00 21.21 N ATOM 312 CA CYS A 23 16.363 0.361 -9.666 1.00 72.44 C ATOM 313 C CYS A 23 15.329 0.752 -10.719 1.00 14.32 C ATOM 314 O CYS A 23 15.564 0.612 -11.920 1.00 24.33 O ATOM 315 CB CYS A 23 17.256 1.559 -9.343 1.00 51.22 C ATOM 316 SG CYS A 23 18.713 1.148 -8.330 1.00 45.51 S ATOM 0 H CYS A 23 17.870 -0.521 -10.826 1.00 21.21 H new ATOM 0 HA CYS A 23 15.837 0.055 -8.762 1.00 72.44 H new ATOM 0 HB2 CYS A 23 17.591 2.011 -10.277 1.00 51.22 H new ATOM 0 HB3 CYS A 23 16.663 2.310 -8.820 1.00 51.22 H new ATOM 321 N LYS A 24 14.183 1.245 -10.260 1.00 73.44 N ATOM 322 CA LYS A 24 13.113 1.658 -11.160 1.00 31.04 C ATOM 323 C LYS A 24 13.580 2.783 -12.079 1.00 54.03 C ATOM 324 O LYS A 24 12.960 3.056 -13.109 1.00 34.25 O ATOM 325 CB LYS A 24 11.892 2.115 -10.358 1.00 62.12 C ATOM 326 CG LYS A 24 10.568 1.732 -10.995 1.00 72.34 C ATOM 327 CD LYS A 24 9.862 0.642 -10.204 1.00 3.50 C ATOM 328 CE LYS A 24 10.372 -0.739 -10.582 1.00 71.40 C ATOM 329 NZ LYS A 24 9.769 -1.804 -9.734 1.00 13.14 N ATOM 0 H LYS A 24 13.972 1.368 -9.270 1.00 73.44 H new ATOM 0 HA LYS A 24 12.837 0.801 -11.774 1.00 31.04 H new ATOM 0 HB2 LYS A 24 11.943 1.684 -9.358 1.00 62.12 H new ATOM 0 HB3 LYS A 24 11.929 3.198 -10.241 1.00 62.12 H new ATOM 0 HG2 LYS A 24 9.926 2.611 -11.058 1.00 72.34 H new ATOM 0 HG3 LYS A 24 10.740 1.389 -12.015 1.00 72.34 H new ATOM 0 HD2 LYS A 24 10.014 0.808 -9.138 1.00 3.50 H new ATOM 0 HD3 LYS A 24 8.789 0.697 -10.385 1.00 3.50 H new ATOM 0 HE2 LYS A 24 10.144 -0.936 -11.629 1.00 71.40 H new ATOM 0 HE3 LYS A 24 11.457 -0.766 -10.481 1.00 71.40 H new ATOM 0 HZ1 LYS A 24 10.142 -2.731 -10.023 1.00 13.14 H new ATOM 0 HZ2 LYS A 24 10.008 -1.630 -8.737 1.00 13.14 H new ATOM 0 HZ3 LYS A 24 8.735 -1.796 -9.849 1.00 13.14 H new ATOM 343 N THR A 25 14.677 3.432 -11.703 1.00 41.43 N ATOM 344 CA THR A 25 15.227 4.526 -12.493 1.00 52.43 C ATOM 345 C THR A 25 14.118 5.392 -13.081 1.00 32.10 C ATOM 346 O THR A 25 13.804 6.459 -12.553 1.00 44.52 O ATOM 347 CB THR A 25 16.113 4.002 -13.639 1.00 60.52 C ATOM 348 OG1 THR A 25 16.816 5.089 -14.252 1.00 34.43 O ATOM 349 CG2 THR A 25 15.277 3.279 -14.683 1.00 62.20 C ATOM 0 H THR A 25 15.203 3.219 -10.855 1.00 41.43 H new ATOM 0 HA THR A 25 15.836 5.127 -11.818 1.00 52.43 H new ATOM 0 HB THR A 25 16.830 3.297 -13.220 1.00 60.52 H new ATOM 0 HG1 THR A 25 17.378 4.747 -14.978 1.00 34.43 H new ATOM 0 HG21 THR A 25 15.925 2.918 -15.482 1.00 62.20 H new ATOM 0 HG22 THR A 25 14.767 2.434 -14.220 1.00 62.20 H new ATOM 0 HG23 THR A 25 14.538 3.966 -15.097 1.00 62.20 H new