USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 203 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 Set 1.1: A 12 CYS SG : rot 140:sc= -0.602 USER MOD Set 1.2: A 15 CYS SG : rot -43:sc= -1.29 USER MOD Set 1.3: A 28 HIS : no HD1:sc= -2.12 X(o=-11,f=-11) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -6.56! C(o=-11!,f=-10!) USER MOD Single : A 9 THR OG1 : rot 22:sc= 0.12 USER MOD Single : A 10 HIS : no HD1:sc= -2.93! C(o=-2.9!,f=-3.1!) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -113:sc= 0 (180deg=-0.229) USER MOD Single : A 20 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000297) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.503 USER MOD Single : A 26 LYS NZ :NH3+ 146:sc= -0.131 (180deg=-0.805) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 88 N THR A 9 -10.469 -8.559 -4.894 1.00 0.00 N ATOM 89 CA THR A 9 -9.853 -7.911 -3.744 1.00 0.00 C ATOM 90 C THR A 9 -8.554 -7.215 -4.136 1.00 0.00 C ATOM 91 O THR A 9 -7.621 -7.851 -4.627 1.00 0.00 O ATOM 92 CB THR A 9 -9.561 -8.921 -2.619 1.00 0.00 C ATOM 93 OG1 THR A 9 -10.747 -9.660 -2.305 1.00 0.00 O ATOM 94 CG2 THR A 9 -9.055 -8.211 -1.372 1.00 0.00 C ATOM 0 HA THR A 9 -10.565 -7.170 -3.381 1.00 0.00 H new ATOM 0 HB THR A 9 -8.788 -9.606 -2.967 1.00 0.00 H new ATOM 0 HG1 THR A 9 -11.365 -9.626 -3.065 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.856 -8.945 -0.591 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.137 -7.673 -1.607 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.810 -7.506 -1.023 1.00 0.00 H new ATOM 102 N HIS A 10 -8.500 -5.905 -3.915 1.00 0.00 N ATOM 103 CA HIS A 10 -7.314 -5.123 -4.244 1.00 0.00 C ATOM 104 C HIS A 10 -6.083 -5.676 -3.531 1.00 0.00 C ATOM 105 O HIS A 10 -5.921 -5.498 -2.323 1.00 0.00 O ATOM 106 CB HIS A 10 -7.522 -3.657 -3.864 1.00 0.00 C ATOM 107 CG HIS A 10 -8.520 -2.950 -4.729 1.00 0.00 C ATOM 108 ND1 HIS A 10 -8.160 -2.084 -5.740 1.00 0.00 N ATOM 109 CD2 HIS A 10 -9.873 -2.986 -4.730 1.00 0.00 C ATOM 110 CE1 HIS A 10 -9.249 -1.617 -6.325 1.00 0.00 C ATOM 111 NE2 HIS A 10 -10.302 -2.149 -5.731 1.00 0.00 N ATOM 0 H HIS A 10 -9.263 -5.363 -3.510 1.00 0.00 H new ATOM 0 HA HIS A 10 -7.151 -5.192 -5.319 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -7.850 -3.602 -2.826 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.567 -3.135 -3.925 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -10.499 -3.565 -4.067 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -9.274 -0.919 -7.149 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -11.275 -1.968 -5.976 1.00 0.00 H new ATOM 119 N LEU A 11 -5.220 -6.347 -4.286 1.00 0.00 N ATOM 120 CA LEU A 11 -4.004 -6.927 -3.726 1.00 0.00 C ATOM 121 C LEU A 11 -2.780 -6.104 -4.114 1.00 0.00 C ATOM 122 O LEU A 11 -2.677 -5.618 -5.241 1.00 0.00 O ATOM 123 CB LEU A 11 -3.836 -8.370 -4.205 1.00 0.00 C ATOM 124 CG LEU A 11 -2.432 -8.960 -4.076 1.00 0.00 C ATOM 125 CD1 LEU A 11 -2.155 -9.370 -2.638 1.00 0.00 C ATOM 126 CD2 LEU A 11 -2.265 -10.148 -5.012 1.00 0.00 C ATOM 0 H LEU A 11 -5.340 -6.503 -5.287 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.094 -6.920 -2.640 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.526 -9.000 -3.645 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.135 -8.422 -5.252 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.710 -8.194 -4.360 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.151 -9.788 -2.566 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.232 -8.497 -1.989 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.883 -10.119 -2.327 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.260 -10.556 -4.907 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.996 -10.916 -4.759 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.420 -9.825 -6.041 1.00 0.00 H new ATOM 138 N CYS A 12 -1.853 -5.953 -3.174 1.00 0.00 N ATOM 139 CA CYS A 12 -0.634 -5.191 -3.417 1.00 0.00 C ATOM 140 C CYS A 12 0.443 -6.073 -4.043 1.00 0.00 C ATOM 141 O CYS A 12 0.626 -7.224 -3.646 1.00 0.00 O ATOM 142 CB CYS A 12 -0.117 -4.585 -2.111 1.00 0.00 C ATOM 143 SG CYS A 12 1.278 -3.434 -2.326 1.00 0.00 S ATOM 0 H CYS A 12 -1.923 -6.349 -2.236 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.871 -4.387 -4.114 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.935 -4.060 -1.618 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.191 -5.392 -1.446 1.00 0.00 H new ATOM 0 HG CYS A 12 1.129 -2.418 -1.529 1.00 0.00 H new ATOM 148 N ASP A 13 1.154 -5.525 -5.022 1.00 0.00 N ATOM 149 CA ASP A 13 2.214 -6.260 -5.702 1.00 0.00 C ATOM 150 C ASP A 13 3.578 -5.912 -5.116 1.00 0.00 C ATOM 151 O ASP A 13 4.579 -6.561 -5.421 1.00 0.00 O ATOM 152 CB ASP A 13 2.195 -5.955 -7.201 1.00 0.00 C ATOM 153 CG ASP A 13 3.431 -6.471 -7.912 1.00 0.00 C ATOM 154 OD1 ASP A 13 3.406 -7.630 -8.377 1.00 0.00 O ATOM 155 OD2 ASP A 13 4.422 -5.717 -8.003 1.00 0.00 O ATOM 0 H ASP A 13 1.015 -4.574 -5.363 1.00 0.00 H new ATOM 0 HA ASP A 13 2.037 -7.325 -5.554 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.308 -6.403 -7.649 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.117 -4.878 -7.349 1.00 0.00 H new ATOM 160 N MET A 14 3.611 -4.884 -4.275 1.00 0.00 N ATOM 161 CA MET A 14 4.853 -4.450 -3.646 1.00 0.00 C ATOM 162 C MET A 14 5.234 -5.379 -2.498 1.00 0.00 C ATOM 163 O MET A 14 6.353 -5.892 -2.445 1.00 0.00 O ATOM 164 CB MET A 14 4.716 -3.015 -3.134 1.00 0.00 C ATOM 165 CG MET A 14 4.546 -1.988 -4.241 1.00 0.00 C ATOM 166 SD MET A 14 3.762 -0.470 -3.666 1.00 0.00 S ATOM 167 CE MET A 14 4.442 0.721 -4.818 1.00 0.00 C ATOM 0 H MET A 14 2.792 -4.336 -4.013 1.00 0.00 H new ATOM 0 HA MET A 14 5.643 -4.486 -4.396 1.00 0.00 H new ATOM 0 HB2 MET A 14 3.860 -2.958 -2.462 1.00 0.00 H new ATOM 0 HB3 MET A 14 5.599 -2.762 -2.547 1.00 0.00 H new ATOM 0 HG2 MET A 14 5.522 -1.750 -4.664 1.00 0.00 H new ATOM 0 HG3 MET A 14 3.948 -2.420 -5.043 1.00 0.00 H new ATOM 0 HE1 MET A 14 4.050 1.712 -4.591 1.00 0.00 H new ATOM 0 HE2 MET A 14 5.528 0.732 -4.731 1.00 0.00 H new ATOM 0 HE3 MET A 14 4.162 0.445 -5.835 1.00 0.00 H new ATOM 177 N CYS A 15 4.298 -5.591 -1.579 1.00 0.00 N ATOM 178 CA CYS A 15 4.536 -6.456 -0.430 1.00 0.00 C ATOM 179 C CYS A 15 3.683 -7.719 -0.515 1.00 0.00 C ATOM 180 O CYS A 15 4.126 -8.806 -0.148 1.00 0.00 O ATOM 181 CB CYS A 15 4.232 -5.709 0.870 1.00 0.00 C ATOM 182 SG CYS A 15 2.503 -5.154 1.021 1.00 0.00 S ATOM 0 H CYS A 15 3.367 -5.175 -1.608 1.00 0.00 H new ATOM 0 HA CYS A 15 5.587 -6.746 -0.437 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.469 -6.358 1.713 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.888 -4.842 0.940 1.00 0.00 H new ATOM 0 HG CYS A 15 2.109 -4.650 -0.111 1.00 0.00 H new ATOM 187 N GLY A 16 2.456 -7.566 -1.003 1.00 0.00 N ATOM 188 CA GLY A 16 1.560 -8.701 -1.128 1.00 0.00 C ATOM 189 C GLY A 16 0.404 -8.638 -0.151 1.00 0.00 C ATOM 190 O GLY A 16 -0.157 -9.666 0.227 1.00 0.00 O ATOM 0 H GLY A 16 2.066 -6.676 -1.314 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.170 -8.742 -2.145 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.120 -9.622 -0.964 1.00 0.00 H new ATOM 194 N LYS A 17 0.046 -7.427 0.262 1.00 0.00 N ATOM 195 CA LYS A 17 -1.051 -7.231 1.202 1.00 0.00 C ATOM 196 C LYS A 17 -2.380 -7.093 0.467 1.00 0.00 C ATOM 197 O LYS A 17 -2.482 -6.366 -0.522 1.00 0.00 O ATOM 198 CB LYS A 17 -0.800 -5.989 2.060 1.00 0.00 C ATOM 199 CG LYS A 17 0.087 -6.251 3.265 1.00 0.00 C ATOM 200 CD LYS A 17 -0.076 -5.173 4.323 1.00 0.00 C ATOM 201 CE LYS A 17 0.499 -5.613 5.661 1.00 0.00 C ATOM 202 NZ LYS A 17 1.936 -5.245 5.794 1.00 0.00 N ATOM 0 H LYS A 17 0.501 -6.565 -0.040 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.102 -8.107 1.848 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.340 -5.218 1.442 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.757 -5.595 2.403 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.158 -7.223 3.694 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.129 -6.296 2.948 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.422 -4.261 3.994 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.133 -4.934 4.441 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.070 -5.154 6.470 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.389 -6.692 5.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.291 -5.562 6.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.483 -5.703 5.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.038 -4.213 5.719 1.00 0.00 H new ATOM 216 N LYS A 18 -3.397 -7.795 0.956 1.00 0.00 N ATOM 217 CA LYS A 18 -4.722 -7.749 0.347 1.00 0.00 C ATOM 218 C LYS A 18 -5.625 -6.764 1.082 1.00 0.00 C ATOM 219 O LYS A 18 -5.647 -6.726 2.313 1.00 0.00 O ATOM 220 CB LYS A 18 -5.357 -9.141 0.353 1.00 0.00 C ATOM 221 CG LYS A 18 -5.081 -9.941 -0.909 1.00 0.00 C ATOM 222 CD LYS A 18 -5.345 -11.423 -0.699 1.00 0.00 C ATOM 223 CE LYS A 18 -5.787 -12.098 -1.988 1.00 0.00 C ATOM 224 NZ LYS A 18 -4.642 -12.335 -2.910 1.00 0.00 N ATOM 0 H LYS A 18 -3.329 -8.403 1.772 1.00 0.00 H new ATOM 0 HA LYS A 18 -4.609 -7.412 -0.683 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.986 -9.697 1.214 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.435 -9.039 0.480 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.708 -9.570 -1.720 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.045 -9.795 -1.214 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.442 -11.905 -0.326 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.114 -11.552 0.063 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.268 -13.048 -1.754 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.532 -11.478 -2.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.749 -11.740 -3.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.752 -12.094 -2.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.624 -13.336 -3.190 1.00 0.00 H new ATOM 238 N PHE A 19 -6.370 -5.969 0.321 1.00 0.00 N ATOM 239 CA PHE A 19 -7.275 -4.984 0.900 1.00 0.00 C ATOM 240 C PHE A 19 -8.644 -5.043 0.229 1.00 0.00 C ATOM 241 O PHE A 19 -8.746 -5.186 -0.990 1.00 0.00 O ATOM 242 CB PHE A 19 -6.688 -3.578 0.764 1.00 0.00 C ATOM 243 CG PHE A 19 -5.347 -3.422 1.424 1.00 0.00 C ATOM 244 CD1 PHE A 19 -5.256 -3.082 2.764 1.00 0.00 C ATOM 245 CD2 PHE A 19 -4.179 -3.616 0.704 1.00 0.00 C ATOM 246 CE1 PHE A 19 -4.023 -2.937 3.373 1.00 0.00 C ATOM 247 CE2 PHE A 19 -2.944 -3.472 1.308 1.00 0.00 C ATOM 248 CZ PHE A 19 -2.867 -3.134 2.645 1.00 0.00 C ATOM 0 H PHE A 19 -6.364 -5.988 -0.699 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.398 -5.218 1.958 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.594 -3.333 -0.294 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.383 -2.859 1.197 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.157 -2.929 3.339 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.234 -3.883 -0.341 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -3.965 -2.670 4.418 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.041 -3.624 0.735 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.903 -3.024 3.120 1.00 0.00 H new ATOM 258 N LYS A 20 -9.696 -4.931 1.033 1.00 0.00 N ATOM 259 CA LYS A 20 -11.060 -4.971 0.520 1.00 0.00 C ATOM 260 C LYS A 20 -11.618 -3.561 0.349 1.00 0.00 C ATOM 261 O LYS A 20 -12.799 -3.317 0.593 1.00 0.00 O ATOM 262 CB LYS A 20 -11.959 -5.775 1.462 1.00 0.00 C ATOM 263 CG LYS A 20 -13.166 -6.389 0.774 1.00 0.00 C ATOM 264 CD LYS A 20 -14.119 -7.018 1.777 1.00 0.00 C ATOM 265 CE LYS A 20 -15.414 -7.461 1.113 1.00 0.00 C ATOM 266 NZ LYS A 20 -16.328 -6.314 0.858 1.00 0.00 N ATOM 0 H LYS A 20 -9.630 -4.812 2.044 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.040 -5.457 -0.456 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.371 -6.569 1.922 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.302 -5.125 2.267 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -13.690 -5.622 0.204 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -12.835 -7.145 0.062 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -13.639 -7.875 2.249 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -14.341 -6.302 2.568 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -15.187 -7.960 0.171 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -15.916 -8.191 1.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -17.206 -6.660 0.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -16.552 -5.842 1.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -15.866 -5.637 0.218 1.00 0.00 H new ATOM 280 N SER A 21 -10.760 -2.638 -0.073 1.00 0.00 N ATOM 281 CA SER A 21 -11.167 -1.252 -0.275 1.00 0.00 C ATOM 282 C SER A 21 -10.069 -0.460 -0.979 1.00 0.00 C ATOM 283 O SER A 21 -8.902 -0.515 -0.592 1.00 0.00 O ATOM 284 CB SER A 21 -11.504 -0.597 1.066 1.00 0.00 C ATOM 285 OG SER A 21 -12.376 0.506 0.890 1.00 0.00 O ATOM 0 H SER A 21 -9.779 -2.824 -0.282 1.00 0.00 H new ATOM 0 HA SER A 21 -12.055 -1.248 -0.907 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.968 -1.330 1.726 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.587 -0.265 1.553 1.00 0.00 H new ATOM 0 HG SER A 21 -12.577 0.906 1.762 1.00 0.00 H new ATOM 291 N LYS A 22 -10.453 0.276 -2.017 1.00 0.00 N ATOM 292 CA LYS A 22 -9.503 1.081 -2.776 1.00 0.00 C ATOM 293 C LYS A 22 -8.816 2.104 -1.878 1.00 0.00 C ATOM 294 O LYS A 22 -7.593 2.106 -1.746 1.00 0.00 O ATOM 295 CB LYS A 22 -10.215 1.795 -3.928 1.00 0.00 C ATOM 296 CG LYS A 22 -11.045 0.867 -4.799 1.00 0.00 C ATOM 297 CD LYS A 22 -11.781 1.633 -5.886 1.00 0.00 C ATOM 298 CE LYS A 22 -10.838 2.068 -6.997 1.00 0.00 C ATOM 299 NZ LYS A 22 -11.316 3.302 -7.679 1.00 0.00 N ATOM 0 H LYS A 22 -11.415 0.332 -2.352 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.744 0.414 -3.183 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.862 2.571 -3.519 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.472 2.295 -4.549 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.397 0.118 -5.255 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -11.764 0.331 -4.179 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -12.571 1.008 -6.302 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -12.263 2.509 -5.452 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.845 2.244 -6.583 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.741 1.264 -7.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.646 3.566 -8.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -12.252 3.127 -8.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.384 4.076 -6.988 1.00 0.00 H new ATOM 313 N GLY A 23 -9.611 2.972 -1.260 1.00 0.00 N ATOM 314 CA GLY A 23 -9.061 3.987 -0.380 1.00 0.00 C ATOM 315 C GLY A 23 -8.079 3.414 0.622 1.00 0.00 C ATOM 316 O GLY A 23 -6.995 3.962 0.825 1.00 0.00 O ATOM 0 H GLY A 23 -10.627 2.991 -1.353 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.562 4.750 -0.977 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.874 4.480 0.153 1.00 0.00 H new ATOM 320 N THR A 24 -8.459 2.308 1.255 1.00 0.00 N ATOM 321 CA THR A 24 -7.605 1.662 2.244 1.00 0.00 C ATOM 322 C THR A 24 -6.266 1.260 1.637 1.00 0.00 C ATOM 323 O THR A 24 -5.206 1.605 2.161 1.00 0.00 O ATOM 324 CB THR A 24 -8.282 0.413 2.840 1.00 0.00 C ATOM 325 OG1 THR A 24 -9.563 0.759 3.378 1.00 0.00 O ATOM 326 CG2 THR A 24 -7.417 -0.203 3.930 1.00 0.00 C ATOM 0 H THR A 24 -9.353 1.841 1.100 1.00 0.00 H new ATOM 0 HA THR A 24 -7.436 2.389 3.038 1.00 0.00 H new ATOM 0 HB THR A 24 -8.410 -0.319 2.043 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.987 -0.041 3.753 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.915 -1.083 4.336 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.454 -0.493 3.510 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.261 0.525 4.726 1.00 0.00 H new ATOM 334 N LEU A 25 -6.320 0.530 0.529 1.00 0.00 N ATOM 335 CA LEU A 25 -5.110 0.081 -0.152 1.00 0.00 C ATOM 336 C LEU A 25 -4.205 1.262 -0.489 1.00 0.00 C ATOM 337 O LEU A 25 -2.983 1.174 -0.373 1.00 0.00 O ATOM 338 CB LEU A 25 -5.472 -0.680 -1.428 1.00 0.00 C ATOM 339 CG LEU A 25 -4.353 -0.829 -2.460 1.00 0.00 C ATOM 340 CD1 LEU A 25 -3.238 -1.708 -1.916 1.00 0.00 C ATOM 341 CD2 LEU A 25 -4.900 -1.401 -3.760 1.00 0.00 C ATOM 0 H LEU A 25 -7.189 0.236 0.082 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.570 -0.586 0.520 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.816 -1.676 -1.148 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.312 -0.174 -1.903 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.941 0.159 -2.666 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.451 -1.802 -2.664 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.827 -1.257 -1.012 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.635 -2.695 -1.681 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -4.090 -1.500 -4.483 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.339 -2.380 -3.570 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.663 -0.732 -4.159 1.00 0.00 H new ATOM 353 N LYS A 26 -4.814 2.367 -0.905 1.00 0.00 N ATOM 354 CA LYS A 26 -4.065 3.568 -1.256 1.00 0.00 C ATOM 355 C LYS A 26 -3.173 4.010 -0.101 1.00 0.00 C ATOM 356 O LYS A 26 -1.949 4.039 -0.226 1.00 0.00 O ATOM 357 CB LYS A 26 -5.024 4.699 -1.635 1.00 0.00 C ATOM 358 CG LYS A 26 -4.320 5.977 -2.057 1.00 0.00 C ATOM 359 CD LYS A 26 -5.264 7.167 -2.034 1.00 0.00 C ATOM 360 CE LYS A 26 -6.265 7.106 -3.179 1.00 0.00 C ATOM 361 NZ LYS A 26 -7.503 6.375 -2.794 1.00 0.00 N ATOM 0 H LYS A 26 -5.825 2.456 -1.007 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.432 3.334 -2.112 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.666 4.362 -2.449 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.672 4.915 -0.786 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.478 6.166 -1.391 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.912 5.854 -3.060 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.797 7.192 -1.084 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.689 8.091 -2.101 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.523 8.118 -3.490 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.806 6.616 -4.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.321 6.799 -3.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.417 5.376 -3.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.637 6.438 -1.765 1.00 0.00 H new ATOM 375 N SER A 27 -3.794 4.351 1.024 1.00 0.00 N ATOM 376 CA SER A 27 -3.056 4.794 2.201 1.00 0.00 C ATOM 377 C SER A 27 -1.892 3.853 2.497 1.00 0.00 C ATOM 378 O SER A 27 -0.853 4.273 3.009 1.00 0.00 O ATOM 379 CB SER A 27 -3.985 4.870 3.413 1.00 0.00 C ATOM 380 OG SER A 27 -3.344 5.499 4.509 1.00 0.00 O ATOM 0 H SER A 27 -4.807 4.329 1.145 1.00 0.00 H new ATOM 0 HA SER A 27 -2.656 5.787 1.996 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.887 5.422 3.150 1.00 0.00 H new ATOM 0 HB3 SER A 27 -4.298 3.866 3.698 1.00 0.00 H new ATOM 0 HG SER A 27 -3.960 5.536 5.271 1.00 0.00 H new ATOM 386 N HIS A 28 -2.072 2.577 2.172 1.00 0.00 N ATOM 387 CA HIS A 28 -1.037 1.575 2.402 1.00 0.00 C ATOM 388 C HIS A 28 0.070 1.688 1.358 1.00 0.00 C ATOM 389 O HIS A 28 1.254 1.716 1.694 1.00 0.00 O ATOM 390 CB HIS A 28 -1.642 0.171 2.372 1.00 0.00 C ATOM 391 CG HIS A 28 -0.653 -0.899 2.023 1.00 0.00 C ATOM 392 ND1 HIS A 28 0.218 -1.447 2.941 1.00 0.00 N ATOM 393 CD2 HIS A 28 -0.403 -1.524 0.849 1.00 0.00 C ATOM 394 CE1 HIS A 28 0.963 -2.361 2.346 1.00 0.00 C ATOM 395 NE2 HIS A 28 0.606 -2.428 1.076 1.00 0.00 N ATOM 0 H HIS A 28 -2.925 2.212 1.748 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.603 1.755 3.386 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.075 -0.050 3.347 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.457 0.151 1.649 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.904 -1.345 -0.091 1.00 0.00 H new ATOM 0 HE1 HIS A 28 1.733 -2.953 2.818 1.00 0.00 H new ATOM 0 HE2 HIS A 28 1.013 -3.050 0.378 1.00 0.00 H new ATOM 403 N LYS A 29 -0.323 1.751 0.090 1.00 0.00 N ATOM 404 CA LYS A 29 0.634 1.861 -1.004 1.00 0.00 C ATOM 405 C LYS A 29 1.529 3.083 -0.823 1.00 0.00 C ATOM 406 O LYS A 29 2.753 2.989 -0.922 1.00 0.00 O ATOM 407 CB LYS A 29 -0.099 1.946 -2.344 1.00 0.00 C ATOM 408 CG LYS A 29 -0.578 0.601 -2.862 1.00 0.00 C ATOM 409 CD LYS A 29 -1.644 0.764 -3.933 1.00 0.00 C ATOM 410 CE LYS A 29 -1.030 0.851 -5.322 1.00 0.00 C ATOM 411 NZ LYS A 29 -1.909 1.589 -6.271 1.00 0.00 N ATOM 0 H LYS A 29 -1.299 1.728 -0.205 1.00 0.00 H new ATOM 0 HA LYS A 29 1.261 0.969 -0.996 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.956 2.611 -2.238 1.00 0.00 H new ATOM 0 HB3 LYS A 29 0.564 2.395 -3.083 1.00 0.00 H new ATOM 0 HG2 LYS A 29 0.266 0.045 -3.269 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -0.978 0.013 -2.036 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -2.335 -0.078 -3.891 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -2.226 1.664 -3.734 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -0.062 1.349 -5.261 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -0.848 -0.154 -5.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -1.456 1.627 -7.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -2.824 1.100 -6.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -2.062 2.556 -5.921 1.00 0.00 H new ATOM 425 N LEU A 30 0.911 4.228 -0.555 1.00 0.00 N ATOM 426 CA LEU A 30 1.652 5.469 -0.358 1.00 0.00 C ATOM 427 C LEU A 30 2.891 5.234 0.501 1.00 0.00 C ATOM 428 O LEU A 30 3.946 5.824 0.263 1.00 0.00 O ATOM 429 CB LEU A 30 0.757 6.522 0.296 1.00 0.00 C ATOM 430 CG LEU A 30 -0.449 6.982 -0.524 1.00 0.00 C ATOM 431 CD1 LEU A 30 -1.402 7.796 0.337 1.00 0.00 C ATOM 432 CD2 LEU A 30 0.005 7.791 -1.731 1.00 0.00 C ATOM 0 H LEU A 30 -0.101 4.323 -0.469 1.00 0.00 H new ATOM 0 HA LEU A 30 1.973 5.830 -1.335 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.396 6.124 1.244 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.367 7.395 0.528 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.979 6.099 -0.881 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.254 8.114 -0.264 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.753 7.185 1.169 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.883 8.673 0.724 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.866 8.110 -2.303 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.559 8.667 -1.394 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.647 7.176 -2.361 1.00 0.00 H new ATOM 444 N LEU A 31 2.757 4.366 1.498 1.00 0.00 N ATOM 445 CA LEU A 31 3.866 4.050 2.391 1.00 0.00 C ATOM 446 C LEU A 31 5.066 3.530 1.607 1.00 0.00 C ATOM 447 O LEU A 31 6.201 3.943 1.842 1.00 0.00 O ATOM 448 CB LEU A 31 3.431 3.013 3.428 1.00 0.00 C ATOM 449 CG LEU A 31 2.364 3.467 4.425 1.00 0.00 C ATOM 450 CD1 LEU A 31 1.874 2.290 5.254 1.00 0.00 C ATOM 451 CD2 LEU A 31 2.907 4.567 5.325 1.00 0.00 C ATOM 0 H LEU A 31 1.892 3.869 1.708 1.00 0.00 H new ATOM 0 HA LEU A 31 4.160 4.966 2.903 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.057 2.136 2.900 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.311 2.697 3.988 1.00 0.00 H new ATOM 0 HG LEU A 31 1.519 3.868 3.866 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.115 2.632 5.958 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.444 1.535 4.596 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.711 1.859 5.803 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.134 4.877 6.028 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.770 4.193 5.877 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.207 5.420 4.716 1.00 0.00 H new ATOM 463 N HIS A 32 4.806 2.621 0.672 1.00 0.00 N ATOM 464 CA HIS A 32 5.865 2.046 -0.150 1.00 0.00 C ATOM 465 C HIS A 32 6.735 3.140 -0.760 1.00 0.00 C ATOM 466 O HIS A 32 7.963 3.072 -0.712 1.00 0.00 O ATOM 467 CB HIS A 32 5.265 1.178 -1.258 1.00 0.00 C ATOM 468 CG HIS A 32 4.914 -0.207 -0.809 1.00 0.00 C ATOM 469 ND1 HIS A 32 5.861 -1.167 -0.520 1.00 0.00 N ATOM 470 CD2 HIS A 32 3.711 -0.792 -0.600 1.00 0.00 C ATOM 471 CE1 HIS A 32 5.255 -2.283 -0.153 1.00 0.00 C ATOM 472 NE2 HIS A 32 3.951 -2.081 -0.193 1.00 0.00 N ATOM 0 H HIS A 32 3.872 2.267 0.465 1.00 0.00 H new ATOM 0 HA HIS A 32 6.491 1.424 0.490 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.369 1.664 -1.644 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.974 1.115 -2.083 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.743 -0.331 -0.729 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.743 -3.203 0.131 1.00 0.00 H new ATOM 0 HE2 HIS A 32 3.237 -2.771 0.041 1.00 0.00 H new