USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=11 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 174:sc= -0.244 USER MOD Set 1.2: A 15 CYS SG : rot -127:sc= -0.868 USER MOD Set 1.3: A 28 HIS : no HE2:sc= -0.43 K(o=-3.4,f=-6.1) USER MOD Set 1.4: A 32 HIS : no HE2:sc= -1.87 X(o=-3.4,f=-3.7) USER MOD Single : A 9 THR OG1 : rot 22:sc= 0.109 USER MOD Single : A 10 HIS :FLIP no HD1:sc= -8.21! C(o=-12!,f=-8.2!) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -162:sc= -0.0251 (180deg=-0.293) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 159:sc= -0.0306 (180deg=-0.259) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -10.686 -8.266 -4.465 1.00 0.00 N ATOM 89 CA THR A 9 -9.975 -7.682 -3.334 1.00 0.00 C ATOM 90 C THR A 9 -8.705 -6.974 -3.790 1.00 0.00 C ATOM 91 O THR A 9 -7.752 -7.613 -4.239 1.00 0.00 O ATOM 92 CB THR A 9 -9.606 -8.752 -2.289 1.00 0.00 C ATOM 93 OG1 THR A 9 -10.776 -9.480 -1.899 1.00 0.00 O ATOM 94 CG2 THR A 9 -8.968 -8.114 -1.064 1.00 0.00 C ATOM 0 HA THR A 9 -10.648 -6.957 -2.878 1.00 0.00 H new ATOM 0 HB THR A 9 -8.887 -9.436 -2.740 1.00 0.00 H new ATOM 0 HG1 THR A 9 -11.458 -9.402 -2.598 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.716 -8.889 -0.340 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.062 -7.585 -1.360 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.668 -7.411 -0.614 1.00 0.00 H new ATOM 102 N HIS A 10 -8.696 -5.650 -3.672 1.00 0.00 N ATOM 103 CA HIS A 10 -7.541 -4.854 -4.071 1.00 0.00 C ATOM 104 C HIS A 10 -6.269 -5.372 -3.407 1.00 0.00 C ATOM 105 O HIS A 10 -6.033 -5.134 -2.222 1.00 0.00 O ATOM 106 CB HIS A 10 -7.757 -3.385 -3.709 1.00 0.00 C ATOM 107 CG HIS A 10 -9.160 -2.912 -3.933 1.00 0.00 C ATOM 108 ND1 HIS A 10 -10.273 -3.050 -3.175 1.00 0.00 N flip ATOM 109 CD2 HIS A 10 -9.547 -2.207 -5.053 1.00 0.00 C flip ATOM 110 CE1 HIS A 10 -11.300 -2.430 -3.843 1.00 0.00 C flip ATOM 111 NE2 HIS A 10 -10.836 -1.929 -4.973 1.00 0.00 N flip ATOM 0 H HIS A 10 -9.476 -5.106 -3.303 1.00 0.00 H new ATOM 0 HA HIS A 10 -7.427 -4.941 -5.152 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -7.495 -3.235 -2.662 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -7.077 -2.770 -4.299 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.897 -1.926 -5.869 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -12.322 -2.363 -3.500 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -11.380 -1.415 -5.666 1.00 0.00 H new ATOM 119 N LEU A 11 -5.452 -6.082 -4.177 1.00 0.00 N ATOM 120 CA LEU A 11 -4.203 -6.635 -3.664 1.00 0.00 C ATOM 121 C LEU A 11 -3.024 -5.732 -4.010 1.00 0.00 C ATOM 122 O LEU A 11 -3.022 -5.066 -5.046 1.00 0.00 O ATOM 123 CB LEU A 11 -3.971 -8.036 -4.232 1.00 0.00 C ATOM 124 CG LEU A 11 -2.543 -8.573 -4.132 1.00 0.00 C ATOM 125 CD1 LEU A 11 -2.296 -9.181 -2.760 1.00 0.00 C ATOM 126 CD2 LEU A 11 -2.280 -9.597 -5.226 1.00 0.00 C ATOM 0 H LEU A 11 -5.632 -6.289 -5.160 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.282 -6.698 -2.579 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.636 -8.730 -3.717 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.264 -8.034 -5.282 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.852 -7.741 -4.268 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.275 -9.558 -2.708 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.442 -8.420 -1.993 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.994 -10.001 -2.595 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.259 -9.968 -5.139 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.978 -10.428 -5.122 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.414 -9.130 -6.202 1.00 0.00 H new ATOM 138 N CYS A 12 -2.023 -5.714 -3.137 1.00 0.00 N ATOM 139 CA CYS A 12 -0.836 -4.895 -3.350 1.00 0.00 C ATOM 140 C CYS A 12 0.271 -5.703 -4.021 1.00 0.00 C ATOM 141 O CYS A 12 0.782 -6.667 -3.451 1.00 0.00 O ATOM 142 CB CYS A 12 -0.335 -4.330 -2.020 1.00 0.00 C ATOM 143 SG CYS A 12 0.791 -2.908 -2.192 1.00 0.00 S ATOM 0 H CYS A 12 -2.010 -6.258 -2.274 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.109 -4.070 -4.008 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.193 -4.029 -1.419 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.177 -5.121 -1.472 1.00 0.00 H new ATOM 0 HG CYS A 12 1.055 -2.419 -1.017 1.00 0.00 H new ATOM 148 N ASP A 13 0.635 -5.304 -5.235 1.00 0.00 N ATOM 149 CA ASP A 13 1.682 -5.990 -5.983 1.00 0.00 C ATOM 150 C ASP A 13 3.059 -5.456 -5.605 1.00 0.00 C ATOM 151 O ASP A 13 3.968 -5.415 -6.434 1.00 0.00 O ATOM 152 CB ASP A 13 1.453 -5.828 -7.487 1.00 0.00 C ATOM 153 CG ASP A 13 2.449 -6.618 -8.312 1.00 0.00 C ATOM 154 OD1 ASP A 13 2.386 -7.865 -8.284 1.00 0.00 O ATOM 155 OD2 ASP A 13 3.292 -5.990 -8.986 1.00 0.00 O ATOM 0 H ASP A 13 0.221 -4.509 -5.722 1.00 0.00 H new ATOM 0 HA ASP A 13 1.641 -7.049 -5.729 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.442 -6.152 -7.735 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.523 -4.773 -7.751 1.00 0.00 H new ATOM 160 N MET A 14 3.205 -5.046 -4.349 1.00 0.00 N ATOM 161 CA MET A 14 4.473 -4.514 -3.862 1.00 0.00 C ATOM 162 C MET A 14 4.964 -5.301 -2.652 1.00 0.00 C ATOM 163 O MET A 14 6.159 -5.559 -2.509 1.00 0.00 O ATOM 164 CB MET A 14 4.323 -3.036 -3.497 1.00 0.00 C ATOM 165 CG MET A 14 4.055 -2.138 -4.694 1.00 0.00 C ATOM 166 SD MET A 14 4.250 -0.388 -4.307 1.00 0.00 S ATOM 167 CE MET A 14 3.051 0.341 -5.420 1.00 0.00 C ATOM 0 H MET A 14 2.462 -5.072 -3.651 1.00 0.00 H new ATOM 0 HA MET A 14 5.210 -4.611 -4.659 1.00 0.00 H new ATOM 0 HB2 MET A 14 3.507 -2.928 -2.782 1.00 0.00 H new ATOM 0 HB3 MET A 14 5.231 -2.700 -2.997 1.00 0.00 H new ATOM 0 HG2 MET A 14 4.735 -2.405 -5.503 1.00 0.00 H new ATOM 0 HG3 MET A 14 3.043 -2.315 -5.057 1.00 0.00 H new ATOM 0 HE1 MET A 14 3.053 1.424 -5.298 1.00 0.00 H new ATOM 0 HE2 MET A 14 3.310 0.091 -6.449 1.00 0.00 H new ATOM 0 HE3 MET A 14 2.059 -0.048 -5.191 1.00 0.00 H new ATOM 177 N CYS A 15 4.034 -5.681 -1.782 1.00 0.00 N ATOM 178 CA CYS A 15 4.371 -6.439 -0.583 1.00 0.00 C ATOM 179 C CYS A 15 3.549 -7.721 -0.500 1.00 0.00 C ATOM 180 O CYS A 15 4.006 -8.732 0.032 1.00 0.00 O ATOM 181 CB CYS A 15 4.137 -5.588 0.667 1.00 0.00 C ATOM 182 SG CYS A 15 2.454 -4.901 0.793 1.00 0.00 S ATOM 0 H CYS A 15 3.040 -5.476 -1.885 1.00 0.00 H new ATOM 0 HA CYS A 15 5.426 -6.708 -0.639 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.337 -6.195 1.550 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.855 -4.768 0.675 1.00 0.00 H new ATOM 0 HG CYS A 15 2.522 -3.616 0.974 1.00 0.00 H new ATOM 187 N GLY A 16 2.331 -7.672 -1.032 1.00 0.00 N ATOM 188 CA GLY A 16 1.463 -8.835 -1.008 1.00 0.00 C ATOM 189 C GLY A 16 0.361 -8.715 0.025 1.00 0.00 C ATOM 190 O GLY A 16 0.071 -9.668 0.749 1.00 0.00 O ATOM 0 H GLY A 16 1.930 -6.848 -1.479 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.019 -8.973 -1.994 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.058 -9.724 -0.799 1.00 0.00 H new ATOM 194 N LYS A 17 -0.256 -7.540 0.096 1.00 0.00 N ATOM 195 CA LYS A 17 -1.333 -7.297 1.048 1.00 0.00 C ATOM 196 C LYS A 17 -2.675 -7.178 0.333 1.00 0.00 C ATOM 197 O LYS A 17 -2.788 -6.500 -0.688 1.00 0.00 O ATOM 198 CB LYS A 17 -1.056 -6.024 1.850 1.00 0.00 C ATOM 199 CG LYS A 17 -0.006 -6.203 2.932 1.00 0.00 C ATOM 200 CD LYS A 17 0.002 -5.032 3.901 1.00 0.00 C ATOM 201 CE LYS A 17 0.724 -5.383 5.193 1.00 0.00 C ATOM 202 NZ LYS A 17 -0.043 -6.366 6.007 1.00 0.00 N ATOM 0 H LYS A 17 -0.028 -6.741 -0.495 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.379 -8.146 1.730 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.732 -5.238 1.168 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.985 -5.685 2.309 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.199 -7.127 3.478 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.977 -6.303 2.473 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.486 -4.175 3.434 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.023 -4.736 4.124 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.707 -5.793 4.960 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.886 -4.477 5.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.306 -6.353 6.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.052 -6.114 5.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.081 -7.319 5.608 1.00 0.00 H new ATOM 216 N LYS A 18 -3.691 -7.841 0.876 1.00 0.00 N ATOM 217 CA LYS A 18 -5.027 -7.807 0.292 1.00 0.00 C ATOM 218 C LYS A 18 -5.906 -6.783 1.003 1.00 0.00 C ATOM 219 O LYS A 18 -5.953 -6.737 2.232 1.00 0.00 O ATOM 220 CB LYS A 18 -5.674 -9.192 0.370 1.00 0.00 C ATOM 221 CG LYS A 18 -5.430 -10.047 -0.861 1.00 0.00 C ATOM 222 CD LYS A 18 -5.699 -11.516 -0.582 1.00 0.00 C ATOM 223 CE LYS A 18 -5.826 -12.314 -1.870 1.00 0.00 C ATOM 224 NZ LYS A 18 -6.636 -13.549 -1.680 1.00 0.00 N ATOM 0 H LYS A 18 -3.614 -8.409 1.720 1.00 0.00 H new ATOM 0 HA LYS A 18 -4.932 -7.514 -0.754 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.291 -9.714 1.247 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.748 -9.075 0.513 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.071 -9.707 -1.674 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.400 -9.922 -1.194 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.891 -11.926 0.023 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.615 -11.615 0.000 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.286 -11.693 -2.638 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.833 -12.583 -2.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.699 -14.065 -2.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.184 -14.154 -0.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.592 -13.292 -1.361 1.00 0.00 H new ATOM 238 N PHE A 19 -6.602 -5.964 0.221 1.00 0.00 N ATOM 239 CA PHE A 19 -7.480 -4.940 0.776 1.00 0.00 C ATOM 240 C PHE A 19 -8.888 -5.063 0.202 1.00 0.00 C ATOM 241 O PHE A 19 -9.068 -5.228 -1.004 1.00 0.00 O ATOM 242 CB PHE A 19 -6.919 -3.546 0.488 1.00 0.00 C ATOM 243 CG PHE A 19 -5.533 -3.335 1.027 1.00 0.00 C ATOM 244 CD1 PHE A 19 -4.436 -3.896 0.394 1.00 0.00 C ATOM 245 CD2 PHE A 19 -5.327 -2.575 2.167 1.00 0.00 C ATOM 246 CE1 PHE A 19 -3.159 -3.703 0.886 1.00 0.00 C ATOM 247 CE2 PHE A 19 -4.053 -2.378 2.664 1.00 0.00 C ATOM 248 CZ PHE A 19 -2.967 -2.944 2.024 1.00 0.00 C ATOM 0 H PHE A 19 -6.575 -5.989 -0.798 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.532 -5.087 1.855 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.910 -3.382 -0.590 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.585 -2.799 0.919 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.580 -4.492 -0.495 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.172 -2.132 2.673 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.313 -4.145 0.381 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.906 -1.782 3.552 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.971 -2.793 2.413 1.00 0.00 H new ATOM 258 N LYS A 20 -9.886 -4.981 1.076 1.00 0.00 N ATOM 259 CA LYS A 20 -11.279 -5.081 0.659 1.00 0.00 C ATOM 260 C LYS A 20 -11.651 -3.936 -0.277 1.00 0.00 C ATOM 261 O LYS A 20 -12.366 -4.132 -1.260 1.00 0.00 O ATOM 262 CB LYS A 20 -12.201 -5.075 1.881 1.00 0.00 C ATOM 263 CG LYS A 20 -12.135 -3.788 2.686 1.00 0.00 C ATOM 264 CD LYS A 20 -13.051 -3.841 3.897 1.00 0.00 C ATOM 265 CE LYS A 20 -12.360 -4.479 5.092 1.00 0.00 C ATOM 266 NZ LYS A 20 -12.993 -4.078 6.378 1.00 0.00 N ATOM 0 H LYS A 20 -9.755 -4.845 2.078 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.404 -6.021 0.122 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -13.228 -5.236 1.552 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -11.939 -5.912 2.528 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -11.110 -3.613 3.012 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -12.416 -2.947 2.053 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -13.371 -2.832 4.157 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.949 -4.407 3.650 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.393 -5.564 4.994 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.309 -4.192 5.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.493 -4.534 7.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -12.939 -3.045 6.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.990 -4.375 6.382 1.00 0.00 H new ATOM 280 N SER A 21 -11.160 -2.741 0.033 1.00 0.00 N ATOM 281 CA SER A 21 -11.443 -1.563 -0.779 1.00 0.00 C ATOM 282 C SER A 21 -10.154 -0.968 -1.340 1.00 0.00 C ATOM 283 O SER A 21 -9.058 -1.285 -0.879 1.00 0.00 O ATOM 284 CB SER A 21 -12.185 -0.513 0.048 1.00 0.00 C ATOM 285 OG SER A 21 -13.468 -0.978 0.430 1.00 0.00 O ATOM 0 H SER A 21 -10.564 -2.562 0.841 1.00 0.00 H new ATOM 0 HA SER A 21 -12.074 -1.870 -1.613 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.604 -0.269 0.937 1.00 0.00 H new ATOM 0 HB3 SER A 21 -12.285 0.406 -0.530 1.00 0.00 H new ATOM 0 HG SER A 21 -13.921 -0.289 0.959 1.00 0.00 H new ATOM 291 N LYS A 22 -10.296 -0.104 -2.339 1.00 0.00 N ATOM 292 CA LYS A 22 -9.145 0.538 -2.964 1.00 0.00 C ATOM 293 C LYS A 22 -8.647 1.705 -2.117 1.00 0.00 C ATOM 294 O LYS A 22 -7.470 2.060 -2.163 1.00 0.00 O ATOM 295 CB LYS A 22 -9.510 1.031 -4.366 1.00 0.00 C ATOM 296 CG LYS A 22 -10.688 1.989 -4.387 1.00 0.00 C ATOM 297 CD LYS A 22 -10.617 2.936 -5.574 1.00 0.00 C ATOM 298 CE LYS A 22 -11.301 2.348 -6.798 1.00 0.00 C ATOM 299 NZ LYS A 22 -12.780 2.292 -6.633 1.00 0.00 N ATOM 0 H LYS A 22 -11.196 0.168 -2.733 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.346 -0.199 -3.041 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.643 1.525 -4.805 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.740 0.172 -4.996 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -11.618 1.422 -4.428 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -10.706 2.565 -3.462 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -11.088 3.884 -5.313 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.574 3.151 -5.807 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -11.056 2.948 -7.674 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.918 1.344 -6.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -13.232 2.233 -7.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -13.035 1.455 -6.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -13.107 3.149 -6.144 1.00 0.00 H new ATOM 313 N GLY A 23 -9.551 2.298 -1.343 1.00 0.00 N ATOM 314 CA GLY A 23 -9.183 3.417 -0.496 1.00 0.00 C ATOM 315 C GLY A 23 -8.192 3.027 0.582 1.00 0.00 C ATOM 316 O GLY A 23 -7.177 3.698 0.777 1.00 0.00 O ATOM 0 H GLY A 23 -10.532 2.023 -1.288 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.754 4.208 -1.111 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -10.079 3.826 -0.030 1.00 0.00 H new ATOM 320 N THR A 24 -8.484 1.939 1.287 1.00 0.00 N ATOM 321 CA THR A 24 -7.613 1.462 2.354 1.00 0.00 C ATOM 322 C THR A 24 -6.242 1.074 1.811 1.00 0.00 C ATOM 323 O THR A 24 -5.216 1.342 2.438 1.00 0.00 O ATOM 324 CB THR A 24 -8.226 0.250 3.081 1.00 0.00 C ATOM 325 OG1 THR A 24 -9.474 0.618 3.679 1.00 0.00 O ATOM 326 CG2 THR A 24 -7.280 -0.275 4.151 1.00 0.00 C ATOM 0 H THR A 24 -9.318 1.371 1.138 1.00 0.00 H new ATOM 0 HA THR A 24 -7.502 2.283 3.063 1.00 0.00 H new ATOM 0 HB THR A 24 -8.393 -0.539 2.348 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.858 -0.158 4.138 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.735 -1.131 4.651 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.342 -0.581 3.689 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.085 0.510 4.881 1.00 0.00 H new ATOM 334 N LEU A 25 -6.230 0.443 0.642 1.00 0.00 N ATOM 335 CA LEU A 25 -4.984 0.018 0.014 1.00 0.00 C ATOM 336 C LEU A 25 -4.130 1.223 -0.370 1.00 0.00 C ATOM 337 O LEU A 25 -2.915 1.224 -0.174 1.00 0.00 O ATOM 338 CB LEU A 25 -5.277 -0.829 -1.225 1.00 0.00 C ATOM 339 CG LEU A 25 -4.199 -0.828 -2.310 1.00 0.00 C ATOM 340 CD1 LEU A 25 -3.006 -1.666 -1.878 1.00 0.00 C ATOM 341 CD2 LEU A 25 -4.766 -1.341 -3.625 1.00 0.00 C ATOM 0 H LEU A 25 -7.070 0.214 0.110 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.429 -0.583 0.734 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.442 -1.858 -0.906 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.210 -0.479 -1.667 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.861 0.198 -2.459 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.249 -1.654 -2.663 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.585 -1.254 -0.961 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.327 -2.692 -1.700 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.985 -1.333 -4.386 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.132 -2.359 -3.491 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.588 -0.699 -3.942 1.00 0.00 H new ATOM 353 N LYS A 26 -4.775 2.248 -0.916 1.00 0.00 N ATOM 354 CA LYS A 26 -4.077 3.461 -1.325 1.00 0.00 C ATOM 355 C LYS A 26 -3.248 4.026 -0.175 1.00 0.00 C ATOM 356 O LYS A 26 -2.023 4.104 -0.261 1.00 0.00 O ATOM 357 CB LYS A 26 -5.078 4.512 -1.810 1.00 0.00 C ATOM 358 CG LYS A 26 -4.434 5.829 -2.207 1.00 0.00 C ATOM 359 CD LYS A 26 -5.476 6.902 -2.474 1.00 0.00 C ATOM 360 CE LYS A 26 -6.016 6.814 -3.893 1.00 0.00 C ATOM 361 NZ LYS A 26 -6.633 8.096 -4.332 1.00 0.00 N ATOM 0 H LYS A 26 -5.781 2.263 -1.086 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.404 3.204 -2.143 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.625 4.113 -2.664 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.808 4.697 -1.022 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.764 6.161 -1.414 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.825 5.683 -3.099 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.297 6.798 -1.764 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.036 7.886 -2.311 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.207 6.548 -4.574 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.756 6.016 -3.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.989 7.995 -5.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.421 8.337 -3.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.920 8.853 -4.301 1.00 0.00 H new ATOM 375 N SER A 27 -3.925 4.416 0.900 1.00 0.00 N ATOM 376 CA SER A 27 -3.251 4.976 2.066 1.00 0.00 C ATOM 377 C SER A 27 -2.031 4.140 2.441 1.00 0.00 C ATOM 378 O SER A 27 -1.055 4.656 2.987 1.00 0.00 O ATOM 379 CB SER A 27 -4.215 5.051 3.252 1.00 0.00 C ATOM 380 OG SER A 27 -3.524 5.340 4.454 1.00 0.00 O ATOM 0 H SER A 27 -4.939 4.355 0.988 1.00 0.00 H new ATOM 0 HA SER A 27 -2.918 5.983 1.814 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.965 5.820 3.067 1.00 0.00 H new ATOM 0 HB3 SER A 27 -4.746 4.105 3.353 1.00 0.00 H new ATOM 0 HG SER A 27 -4.163 5.384 5.196 1.00 0.00 H new ATOM 386 N HIS A 28 -2.094 2.846 2.144 1.00 0.00 N ATOM 387 CA HIS A 28 -0.994 1.938 2.449 1.00 0.00 C ATOM 388 C HIS A 28 0.119 2.064 1.413 1.00 0.00 C ATOM 389 O HIS A 28 1.282 2.271 1.758 1.00 0.00 O ATOM 390 CB HIS A 28 -1.496 0.494 2.502 1.00 0.00 C ATOM 391 CG HIS A 28 -0.438 -0.520 2.193 1.00 0.00 C ATOM 392 ND1 HIS A 28 0.476 -0.962 3.125 1.00 0.00 N ATOM 393 CD2 HIS A 28 -0.153 -1.180 1.046 1.00 0.00 C ATOM 394 CE1 HIS A 28 1.279 -1.849 2.566 1.00 0.00 C ATOM 395 NE2 HIS A 28 0.918 -2.000 1.304 1.00 0.00 N ATOM 0 H HIS A 28 -2.894 2.403 1.693 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.591 2.211 3.424 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.900 0.295 3.495 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.317 0.377 1.795 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.525 -0.652 4.096 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.671 -1.080 0.104 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.092 -2.363 3.057 1.00 0.00 H new ATOM 403 N LYS A 29 -0.247 1.938 0.142 1.00 0.00 N ATOM 404 CA LYS A 29 0.719 2.039 -0.946 1.00 0.00 C ATOM 405 C LYS A 29 1.666 3.214 -0.726 1.00 0.00 C ATOM 406 O LYS A 29 2.884 3.075 -0.845 1.00 0.00 O ATOM 407 CB LYS A 29 -0.004 2.197 -2.285 1.00 0.00 C ATOM 408 CG LYS A 29 -0.606 0.904 -2.807 1.00 0.00 C ATOM 409 CD LYS A 29 -1.669 1.169 -3.861 1.00 0.00 C ATOM 410 CE LYS A 29 -1.064 1.246 -5.254 1.00 0.00 C ATOM 411 NZ LYS A 29 -1.856 2.131 -6.154 1.00 0.00 N ATOM 0 H LYS A 29 -1.206 1.766 -0.160 1.00 0.00 H new ATOM 0 HA LYS A 29 1.306 1.121 -0.963 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.795 2.938 -2.176 1.00 0.00 H new ATOM 0 HB3 LYS A 29 0.697 2.586 -3.023 1.00 0.00 H new ATOM 0 HG2 LYS A 29 0.181 0.281 -3.231 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.044 0.345 -1.980 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -2.418 0.377 -3.831 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -2.183 2.103 -3.634 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -0.042 1.618 -5.186 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -1.011 0.245 -5.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -1.412 2.157 -7.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -2.825 1.762 -6.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -1.885 3.092 -5.758 1.00 0.00 H new ATOM 425 N LEU A 30 1.099 4.372 -0.404 1.00 0.00 N ATOM 426 CA LEU A 30 1.893 5.572 -0.165 1.00 0.00 C ATOM 427 C LEU A 30 3.151 5.243 0.632 1.00 0.00 C ATOM 428 O LEU A 30 4.219 5.807 0.388 1.00 0.00 O ATOM 429 CB LEU A 30 1.062 6.618 0.580 1.00 0.00 C ATOM 430 CG LEU A 30 -0.148 7.174 -0.171 1.00 0.00 C ATOM 431 CD1 LEU A 30 -1.028 7.989 0.763 1.00 0.00 C ATOM 432 CD2 LEU A 30 0.301 8.017 -1.355 1.00 0.00 C ATOM 0 H LEU A 30 0.093 4.505 -0.303 1.00 0.00 H new ATOM 0 HA LEU A 30 2.193 5.977 -1.131 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.713 6.178 1.514 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.714 7.450 0.844 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.734 6.336 -0.549 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.884 8.377 0.211 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.379 7.355 1.578 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.453 8.820 1.171 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.573 8.405 -1.878 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.910 8.849 -1.000 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.889 7.403 -2.037 1.00 0.00 H new ATOM 444 N LEU A 31 3.019 4.326 1.584 1.00 0.00 N ATOM 445 CA LEU A 31 4.146 3.920 2.416 1.00 0.00 C ATOM 446 C LEU A 31 5.333 3.495 1.557 1.00 0.00 C ATOM 447 O LEU A 31 6.465 3.921 1.788 1.00 0.00 O ATOM 448 CB LEU A 31 3.735 2.773 3.341 1.00 0.00 C ATOM 449 CG LEU A 31 2.633 3.089 4.353 1.00 0.00 C ATOM 450 CD1 LEU A 31 1.906 1.818 4.764 1.00 0.00 C ATOM 451 CD2 LEU A 31 3.213 3.792 5.571 1.00 0.00 C ATOM 0 H LEU A 31 2.143 3.850 1.799 1.00 0.00 H new ATOM 0 HA LEU A 31 4.447 4.776 3.020 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.406 1.936 2.725 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.617 2.439 3.887 1.00 0.00 H new ATOM 0 HG LEU A 31 1.914 3.758 3.881 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.125 2.062 5.484 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.457 1.355 3.885 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.614 1.124 5.217 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.414 4.009 6.280 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.954 3.148 6.045 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.687 4.724 5.262 1.00 0.00 H new ATOM 463 N HIS A 32 5.066 2.653 0.563 1.00 0.00 N ATOM 464 CA HIS A 32 6.111 2.172 -0.333 1.00 0.00 C ATOM 465 C HIS A 32 6.923 3.335 -0.894 1.00 0.00 C ATOM 466 O HIS A 32 8.151 3.348 -0.808 1.00 0.00 O ATOM 467 CB HIS A 32 5.499 1.363 -1.477 1.00 0.00 C ATOM 468 CG HIS A 32 5.018 0.007 -1.062 1.00 0.00 C ATOM 469 ND1 HIS A 32 5.853 -0.964 -0.552 1.00 0.00 N ATOM 470 CD2 HIS A 32 3.779 -0.537 -1.081 1.00 0.00 C ATOM 471 CE1 HIS A 32 5.150 -2.048 -0.278 1.00 0.00 C ATOM 472 NE2 HIS A 32 3.887 -1.815 -0.589 1.00 0.00 N ATOM 0 H HIS A 32 4.135 2.290 0.358 1.00 0.00 H new ATOM 0 HA HIS A 32 6.779 1.529 0.240 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.664 1.922 -1.900 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.240 1.250 -2.268 1.00 0.00 H new ATOM 0 HD1 HIS A 32 6.858 -0.861 -0.409 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.874 -0.056 -1.420 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.541 -2.968 0.131 1.00 0.00 H new