USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 204 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 13 HIS : no HD1:sc= -10.1! C(o=-14!,f=-14!) USER MOD Set 1.2: A 29 MET CE :methyl -167:sc= -3.57 (180deg=-1.87) USER MOD Set 2.1: A 12 CYS SG : rot 76:sc= 0.562! USER MOD Set 2.2: A 15 CYS SG : rot -15:sc= -1.07 USER MOD Set 2.3: A 28 HIS : no HD1:sc= -3.12 K(o=-15,f=-18) USER MOD Set 2.4: A 32 HIS : no HD1:sc= -11.2! C(o=-15!,f=-20!) USER MOD Single : A 10 TYR OH : rot 180:sc= -0.292 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 ASN : amide:sc= -4 K(o=-4,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 85 N LEU A 9 -6.591 -8.379 -2.822 1.00 0.00 N ATOM 86 CA LEU A 9 -6.811 -7.991 -4.211 1.00 0.00 C ATOM 87 C LEU A 9 -5.649 -7.151 -4.732 1.00 0.00 C ATOM 88 O LEU A 9 -5.351 -7.159 -5.926 1.00 0.00 O ATOM 89 CB LEU A 9 -8.119 -7.209 -4.341 1.00 0.00 C ATOM 90 CG LEU A 9 -9.402 -7.996 -4.072 1.00 0.00 C ATOM 91 CD1 LEU A 9 -10.566 -7.051 -3.817 1.00 0.00 C ATOM 92 CD2 LEU A 9 -9.712 -8.925 -5.237 1.00 0.00 C ATOM 0 HA LEU A 9 -6.876 -8.899 -4.811 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.084 -6.364 -3.653 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.174 -6.797 -5.349 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.252 -8.603 -3.179 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -11.470 -7.630 -3.628 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.346 -6.428 -2.950 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.718 -6.417 -4.690 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -10.628 -9.477 -5.028 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -9.841 -8.338 -6.146 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.889 -9.626 -5.372 1.00 0.00 H new ATOM 104 N TYR A 10 -4.996 -6.429 -3.828 1.00 0.00 N ATOM 105 CA TYR A 10 -3.866 -5.584 -4.197 1.00 0.00 C ATOM 106 C TYR A 10 -2.545 -6.242 -3.812 1.00 0.00 C ATOM 107 O TYR A 10 -2.490 -7.059 -2.893 1.00 0.00 O ATOM 108 CB TYR A 10 -3.984 -4.217 -3.521 1.00 0.00 C ATOM 109 CG TYR A 10 -5.235 -3.459 -3.901 1.00 0.00 C ATOM 110 CD1 TYR A 10 -5.289 -2.709 -5.070 1.00 0.00 C ATOM 111 CD2 TYR A 10 -6.365 -3.493 -3.093 1.00 0.00 C ATOM 112 CE1 TYR A 10 -6.430 -2.014 -5.421 1.00 0.00 C ATOM 113 CE2 TYR A 10 -7.511 -2.802 -3.437 1.00 0.00 C ATOM 114 CZ TYR A 10 -7.539 -2.064 -4.601 1.00 0.00 C ATOM 115 OH TYR A 10 -8.678 -1.375 -4.948 1.00 0.00 O ATOM 0 H TYR A 10 -5.229 -6.412 -2.835 1.00 0.00 H new ATOM 0 HA TYR A 10 -3.882 -5.450 -5.279 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.966 -4.353 -2.440 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.112 -3.616 -3.781 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.424 -2.669 -5.715 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.347 -4.070 -2.180 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -6.454 -1.435 -6.332 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.380 -2.840 -2.797 1.00 0.00 H new ATOM 0 HH TYR A 10 -9.366 -1.516 -4.265 1.00 0.00 H new ATOM 125 N ASP A 11 -1.482 -5.879 -4.521 1.00 0.00 N ATOM 126 CA ASP A 11 -0.159 -6.432 -4.255 1.00 0.00 C ATOM 127 C ASP A 11 0.919 -5.366 -4.423 1.00 0.00 C ATOM 128 O ASP A 11 0.865 -4.554 -5.347 1.00 0.00 O ATOM 129 CB ASP A 11 0.121 -7.611 -5.187 1.00 0.00 C ATOM 130 CG ASP A 11 -0.031 -7.242 -6.649 1.00 0.00 C ATOM 131 OD1 ASP A 11 -1.183 -7.115 -7.112 1.00 0.00 O ATOM 132 OD2 ASP A 11 1.003 -7.081 -7.331 1.00 0.00 O ATOM 0 H ASP A 11 -1.511 -5.204 -5.285 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.139 -6.783 -3.223 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.132 -7.977 -5.011 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.560 -8.428 -4.949 1.00 0.00 H new ATOM 137 N CYS A 12 1.897 -5.374 -3.524 1.00 0.00 N ATOM 138 CA CYS A 12 2.988 -4.408 -3.572 1.00 0.00 C ATOM 139 C CYS A 12 4.089 -4.877 -4.519 1.00 0.00 C ATOM 140 O CYS A 12 4.165 -6.056 -4.865 1.00 0.00 O ATOM 141 CB CYS A 12 3.564 -4.189 -2.171 1.00 0.00 C ATOM 142 SG CYS A 12 5.085 -3.186 -2.142 1.00 0.00 S ATOM 0 H CYS A 12 1.956 -6.039 -2.753 1.00 0.00 H new ATOM 0 HA CYS A 12 2.589 -3.465 -3.946 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.810 -3.704 -1.551 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.772 -5.159 -1.719 1.00 0.00 H new ATOM 0 HG CYS A 12 4.784 -1.935 -2.328 1.00 0.00 H new ATOM 147 N HIS A 13 4.941 -3.945 -4.934 1.00 0.00 N ATOM 148 CA HIS A 13 6.039 -4.262 -5.841 1.00 0.00 C ATOM 149 C HIS A 13 7.382 -4.160 -5.124 1.00 0.00 C ATOM 150 O HIS A 13 8.313 -4.910 -5.421 1.00 0.00 O ATOM 151 CB HIS A 13 6.019 -3.323 -7.047 1.00 0.00 C ATOM 152 CG HIS A 13 6.437 -1.922 -6.723 1.00 0.00 C ATOM 153 ND1 HIS A 13 5.570 -0.850 -6.761 1.00 0.00 N ATOM 154 CD2 HIS A 13 7.638 -1.420 -6.352 1.00 0.00 C ATOM 155 CE1 HIS A 13 6.220 0.251 -6.428 1.00 0.00 C ATOM 156 NE2 HIS A 13 7.477 -0.068 -6.175 1.00 0.00 N ATOM 0 H HIS A 13 4.892 -2.965 -4.657 1.00 0.00 H new ATOM 0 HA HIS A 13 5.908 -5.288 -6.186 1.00 0.00 H new ATOM 0 HB2 HIS A 13 6.679 -3.721 -7.818 1.00 0.00 H new ATOM 0 HB3 HIS A 13 5.013 -3.305 -7.467 1.00 0.00 H new ATOM 0 HD2 HIS A 13 8.553 -1.979 -6.220 1.00 0.00 H new ATOM 0 HE1 HIS A 13 5.796 1.243 -6.372 1.00 0.00 H new ATOM 0 HE2 HIS A 13 8.209 0.584 -5.894 1.00 0.00 H new ATOM 164 N ILE A 14 7.475 -3.229 -4.181 1.00 0.00 N ATOM 165 CA ILE A 14 8.704 -3.030 -3.423 1.00 0.00 C ATOM 166 C ILE A 14 9.061 -4.276 -2.619 1.00 0.00 C ATOM 167 O ILE A 14 10.103 -4.893 -2.841 1.00 0.00 O ATOM 168 CB ILE A 14 8.586 -1.831 -2.464 1.00 0.00 C ATOM 169 CG1 ILE A 14 8.286 -0.551 -3.247 1.00 0.00 C ATOM 170 CG2 ILE A 14 9.863 -1.674 -1.652 1.00 0.00 C ATOM 171 CD1 ILE A 14 6.808 -0.264 -3.392 1.00 0.00 C ATOM 0 H ILE A 14 6.714 -2.601 -3.923 1.00 0.00 H new ATOM 0 HA ILE A 14 9.493 -2.829 -4.148 1.00 0.00 H new ATOM 0 HB ILE A 14 7.761 -2.016 -1.776 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.764 0.291 -2.747 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.732 -0.628 -4.239 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.764 -0.822 -0.979 1.00 0.00 H new ATOM 0 HG22 ILE A 14 10.037 -2.579 -1.069 1.00 0.00 H new ATOM 0 HG23 ILE A 14 10.704 -1.508 -2.325 1.00 0.00 H new ATOM 0 HD11 ILE A 14 6.670 0.658 -3.957 1.00 0.00 H new ATOM 0 HD12 ILE A 14 6.327 -1.088 -3.919 1.00 0.00 H new ATOM 0 HD13 ILE A 14 6.360 -0.154 -2.404 1.00 0.00 H new ATOM 183 N CYS A 15 8.189 -4.642 -1.686 1.00 0.00 N ATOM 184 CA CYS A 15 8.410 -5.815 -0.849 1.00 0.00 C ATOM 185 C CYS A 15 7.615 -7.010 -1.367 1.00 0.00 C ATOM 186 O CYS A 15 7.679 -8.102 -0.802 1.00 0.00 O ATOM 187 CB CYS A 15 8.018 -5.516 0.599 1.00 0.00 C ATOM 188 SG CYS A 15 6.379 -4.741 0.780 1.00 0.00 S ATOM 0 H CYS A 15 7.322 -4.142 -1.490 1.00 0.00 H new ATOM 0 HA CYS A 15 9.471 -6.063 -0.887 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.033 -6.446 1.168 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.769 -4.860 1.040 1.00 0.00 H new ATOM 0 HG CYS A 15 5.976 -4.304 -0.376 1.00 0.00 H new ATOM 193 N GLU A 16 6.867 -6.794 -2.444 1.00 0.00 N ATOM 194 CA GLU A 16 6.059 -7.854 -3.037 1.00 0.00 C ATOM 195 C GLU A 16 4.977 -8.320 -2.067 1.00 0.00 C ATOM 196 O GLU A 16 4.520 -9.461 -2.132 1.00 0.00 O ATOM 197 CB GLU A 16 6.944 -9.036 -3.438 1.00 0.00 C ATOM 198 CG GLU A 16 7.468 -8.949 -4.861 1.00 0.00 C ATOM 199 CD GLU A 16 6.375 -8.651 -5.869 1.00 0.00 C ATOM 200 OE1 GLU A 16 5.210 -9.017 -5.604 1.00 0.00 O ATOM 201 OE2 GLU A 16 6.683 -8.053 -6.921 1.00 0.00 O ATOM 0 H GLU A 16 6.803 -5.896 -2.924 1.00 0.00 H new ATOM 0 HA GLU A 16 5.576 -7.453 -3.928 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.789 -9.096 -2.752 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.376 -9.959 -3.325 1.00 0.00 H new ATOM 0 HG2 GLU A 16 8.230 -8.171 -4.917 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.953 -9.889 -5.124 1.00 0.00 H new ATOM 208 N ARG A 17 4.572 -7.429 -1.168 1.00 0.00 N ATOM 209 CA ARG A 17 3.545 -7.749 -0.184 1.00 0.00 C ATOM 210 C ARG A 17 2.179 -7.885 -0.849 1.00 0.00 C ATOM 211 O ARG A 17 2.056 -7.778 -2.069 1.00 0.00 O ATOM 212 CB ARG A 17 3.492 -6.669 0.898 1.00 0.00 C ATOM 213 CG ARG A 17 4.379 -6.964 2.097 1.00 0.00 C ATOM 214 CD ARG A 17 4.141 -5.971 3.224 1.00 0.00 C ATOM 215 NE ARG A 17 5.302 -5.851 4.102 1.00 0.00 N ATOM 216 CZ ARG A 17 5.725 -6.826 4.898 1.00 0.00 C ATOM 217 NH1 ARG A 17 5.086 -7.988 4.926 1.00 0.00 N ATOM 218 NH2 ARG A 17 6.790 -6.641 5.668 1.00 0.00 N ATOM 0 H ARG A 17 4.939 -6.480 -1.101 1.00 0.00 H new ATOM 0 HA ARG A 17 3.802 -8.703 0.276 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.790 -5.715 0.462 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.462 -6.557 1.237 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.185 -7.975 2.455 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.426 -6.928 1.794 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.903 -4.994 2.802 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.276 -6.286 3.808 1.00 0.00 H new ATOM 0 HE ARG A 17 5.816 -4.970 4.104 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.268 -8.134 4.335 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.413 -8.735 5.538 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.285 -5.749 5.649 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.114 -7.391 6.279 1.00 0.00 H new ATOM 232 N LYS A 18 1.153 -8.122 -0.038 1.00 0.00 N ATOM 233 CA LYS A 18 -0.205 -8.273 -0.545 1.00 0.00 C ATOM 234 C LYS A 18 -1.223 -7.738 0.457 1.00 0.00 C ATOM 235 O LYS A 18 -1.262 -8.171 1.609 1.00 0.00 O ATOM 236 CB LYS A 18 -0.498 -9.744 -0.849 1.00 0.00 C ATOM 237 CG LYS A 18 0.020 -10.200 -2.202 1.00 0.00 C ATOM 238 CD LYS A 18 -1.039 -10.056 -3.282 1.00 0.00 C ATOM 239 CE LYS A 18 -2.200 -11.012 -3.056 1.00 0.00 C ATOM 240 NZ LYS A 18 -2.990 -11.229 -4.300 1.00 0.00 N ATOM 0 H LYS A 18 1.237 -8.214 0.974 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.288 -7.695 -1.465 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.052 -10.363 -0.071 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.575 -9.907 -0.808 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.899 -9.614 -2.472 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.338 -11.241 -2.139 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.408 -9.031 -3.296 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.593 -10.248 -4.258 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.819 -11.968 -2.697 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.851 -10.615 -2.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.772 -11.886 -4.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.375 -10.321 -4.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.375 -11.632 -5.036 1.00 0.00 H new ATOM 254 N PHE A 19 -2.046 -6.795 0.011 1.00 0.00 N ATOM 255 CA PHE A 19 -3.065 -6.201 0.869 1.00 0.00 C ATOM 256 C PHE A 19 -4.464 -6.586 0.399 1.00 0.00 C ATOM 257 O PHE A 19 -4.624 -7.355 -0.549 1.00 0.00 O ATOM 258 CB PHE A 19 -2.922 -4.677 0.887 1.00 0.00 C ATOM 259 CG PHE A 19 -1.595 -4.205 1.409 1.00 0.00 C ATOM 260 CD1 PHE A 19 -0.503 -4.095 0.564 1.00 0.00 C ATOM 261 CD2 PHE A 19 -1.441 -3.872 2.745 1.00 0.00 C ATOM 262 CE1 PHE A 19 0.719 -3.662 1.043 1.00 0.00 C ATOM 263 CE2 PHE A 19 -0.221 -3.438 3.229 1.00 0.00 C ATOM 264 CZ PHE A 19 0.860 -3.332 2.376 1.00 0.00 C ATOM 0 H PHE A 19 -2.027 -6.426 -0.940 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.922 -6.585 1.879 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.062 -4.295 -0.124 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.717 -4.253 1.501 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.608 -4.350 -0.480 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.284 -3.952 3.416 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.563 -3.582 0.375 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.113 -3.182 4.273 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.814 -2.992 2.751 1.00 0.00 H new ATOM 274 N LYS A 20 -5.477 -6.047 1.070 1.00 0.00 N ATOM 275 CA LYS A 20 -6.864 -6.333 0.722 1.00 0.00 C ATOM 276 C LYS A 20 -7.554 -5.088 0.174 1.00 0.00 C ATOM 277 O LYS A 20 -8.386 -5.175 -0.728 1.00 0.00 O ATOM 278 CB LYS A 20 -7.621 -6.852 1.946 1.00 0.00 C ATOM 279 CG LYS A 20 -7.106 -8.185 2.460 1.00 0.00 C ATOM 280 CD LYS A 20 -8.172 -8.929 3.247 1.00 0.00 C ATOM 281 CE LYS A 20 -7.554 -9.849 4.289 1.00 0.00 C ATOM 282 NZ LYS A 20 -6.831 -10.990 3.663 1.00 0.00 N ATOM 0 H LYS A 20 -5.363 -5.410 1.858 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.868 -7.100 -0.052 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.553 -6.113 2.745 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.677 -6.953 1.694 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.778 -8.798 1.620 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.234 -8.020 3.093 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -8.831 -8.212 3.738 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.789 -9.513 2.564 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.864 -9.280 4.912 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.336 -10.231 4.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.424 -11.593 4.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.494 -11.548 3.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.068 -10.627 3.056 1.00 0.00 H new ATOM 296 N ASN A 21 -7.203 -3.930 0.725 1.00 0.00 N ATOM 297 CA ASN A 21 -7.789 -2.668 0.290 1.00 0.00 C ATOM 298 C ASN A 21 -6.717 -1.732 -0.261 1.00 0.00 C ATOM 299 O ASN A 21 -5.633 -1.612 0.308 1.00 0.00 O ATOM 300 CB ASN A 21 -8.521 -1.994 1.453 1.00 0.00 C ATOM 301 CG ASN A 21 -7.669 -1.916 2.705 1.00 0.00 C ATOM 302 OD1 ASN A 21 -7.226 -0.838 3.101 1.00 0.00 O ATOM 303 ND2 ASN A 21 -7.436 -3.061 3.334 1.00 0.00 N ATOM 0 H ASN A 21 -6.516 -3.840 1.473 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.503 -2.882 -0.505 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -8.820 -0.988 1.157 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.435 -2.546 1.672 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.869 -3.071 4.182 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -7.824 -3.931 2.969 1.00 0.00 H new ATOM 310 N GLU A 22 -7.030 -1.072 -1.371 1.00 0.00 N ATOM 311 CA GLU A 22 -6.093 -0.147 -1.999 1.00 0.00 C ATOM 312 C GLU A 22 -5.489 0.800 -0.966 1.00 0.00 C ATOM 313 O GLU A 22 -4.418 1.369 -1.180 1.00 0.00 O ATOM 314 CB GLU A 22 -6.794 0.657 -3.096 1.00 0.00 C ATOM 315 CG GLU A 22 -5.875 1.059 -4.237 1.00 0.00 C ATOM 316 CD GLU A 22 -6.295 2.359 -4.895 1.00 0.00 C ATOM 317 OE1 GLU A 22 -7.112 2.310 -5.838 1.00 0.00 O ATOM 318 OE2 GLU A 22 -5.807 3.426 -4.466 1.00 0.00 O ATOM 0 H GLU A 22 -7.924 -1.160 -1.854 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.288 -0.732 -2.445 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.619 0.068 -3.496 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.227 1.555 -2.656 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.857 1.159 -3.860 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.862 0.266 -4.984 1.00 0.00 H new ATOM 325 N LEU A 23 -6.184 0.965 0.154 1.00 0.00 N ATOM 326 CA LEU A 23 -5.718 1.843 1.222 1.00 0.00 C ATOM 327 C LEU A 23 -4.552 1.212 1.977 1.00 0.00 C ATOM 328 O LEU A 23 -3.483 1.808 2.099 1.00 0.00 O ATOM 329 CB LEU A 23 -6.860 2.153 2.190 1.00 0.00 C ATOM 330 CG LEU A 23 -6.456 2.768 3.530 1.00 0.00 C ATOM 331 CD1 LEU A 23 -5.868 4.156 3.324 1.00 0.00 C ATOM 332 CD2 LEU A 23 -7.650 2.827 4.472 1.00 0.00 C ATOM 0 H LEU A 23 -7.072 0.502 0.346 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.372 2.772 0.769 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.554 2.833 1.696 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.404 1.229 2.386 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.693 2.135 3.983 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.586 4.579 4.288 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.987 4.087 2.687 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -6.610 4.799 2.849 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.344 3.268 5.421 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.436 3.437 4.026 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -8.027 1.819 4.645 1.00 0.00 H new ATOM 344 N ASP A 24 -4.767 0.001 2.479 1.00 0.00 N ATOM 345 CA ASP A 24 -3.734 -0.714 3.219 1.00 0.00 C ATOM 346 C ASP A 24 -2.460 -0.841 2.390 1.00 0.00 C ATOM 347 O ASP A 24 -1.361 -0.950 2.934 1.00 0.00 O ATOM 348 CB ASP A 24 -4.234 -2.102 3.624 1.00 0.00 C ATOM 349 CG ASP A 24 -3.582 -2.603 4.898 1.00 0.00 C ATOM 350 OD1 ASP A 24 -2.932 -1.793 5.590 1.00 0.00 O ATOM 351 OD2 ASP A 24 -3.721 -3.807 5.201 1.00 0.00 O ATOM 0 H ASP A 24 -5.647 -0.506 2.387 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.505 -0.142 4.118 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.315 -2.070 3.761 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.036 -2.807 2.816 1.00 0.00 H new ATOM 356 N ARG A 25 -2.616 -0.826 1.070 1.00 0.00 N ATOM 357 CA ARG A 25 -1.478 -0.942 0.165 1.00 0.00 C ATOM 358 C ARG A 25 -0.936 0.435 -0.205 1.00 0.00 C ATOM 359 O ARG A 25 0.276 0.651 -0.227 1.00 0.00 O ATOM 360 CB ARG A 25 -1.881 -1.700 -1.101 1.00 0.00 C ATOM 361 CG ARG A 25 -0.701 -2.260 -1.877 1.00 0.00 C ATOM 362 CD ARG A 25 -0.140 -1.238 -2.853 1.00 0.00 C ATOM 363 NE ARG A 25 -1.122 -0.845 -3.859 1.00 0.00 N ATOM 364 CZ ARG A 25 -0.806 -0.231 -4.994 1.00 0.00 C ATOM 365 NH1 ARG A 25 0.459 0.058 -5.266 1.00 0.00 N ATOM 366 NH2 ARG A 25 -1.757 0.094 -5.861 1.00 0.00 N ATOM 0 H ARG A 25 -3.519 -0.735 0.604 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.693 -1.497 0.678 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.547 -2.519 -0.828 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.447 -1.032 -1.750 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.080 -2.567 -1.182 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.012 -3.152 -2.421 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.190 -0.356 -2.304 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.739 -1.653 -3.347 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.105 -1.053 -3.681 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.193 -0.191 -4.603 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.698 0.529 -6.138 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.731 -0.128 -5.656 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.513 0.565 -6.732 1.00 0.00 H new ATOM 380 N ASP A 26 -1.841 1.363 -0.496 1.00 0.00 N ATOM 381 CA ASP A 26 -1.454 2.720 -0.864 1.00 0.00 C ATOM 382 C ASP A 26 -0.624 3.368 0.240 1.00 0.00 C ATOM 383 O ASP A 26 0.559 3.651 0.055 1.00 0.00 O ATOM 384 CB ASP A 26 -2.695 3.567 -1.151 1.00 0.00 C ATOM 385 CG ASP A 26 -3.176 3.426 -2.581 1.00 0.00 C ATOM 386 OD1 ASP A 26 -3.097 2.304 -3.125 1.00 0.00 O ATOM 387 OD2 ASP A 26 -3.629 4.437 -3.158 1.00 0.00 O ATOM 0 H ASP A 26 -2.848 1.200 -0.484 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.845 2.665 -1.766 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.495 3.275 -0.471 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.471 4.614 -0.948 1.00 0.00 H new ATOM 392 N ARG A 27 -1.254 3.600 1.387 1.00 0.00 N ATOM 393 CA ARG A 27 -0.574 4.216 2.520 1.00 0.00 C ATOM 394 C ARG A 27 0.716 3.471 2.851 1.00 0.00 C ATOM 395 O ARG A 27 1.644 4.041 3.426 1.00 0.00 O ATOM 396 CB ARG A 27 -1.492 4.236 3.743 1.00 0.00 C ATOM 397 CG ARG A 27 -1.650 2.879 4.409 1.00 0.00 C ATOM 398 CD ARG A 27 -1.870 3.015 5.907 1.00 0.00 C ATOM 399 NE ARG A 27 -0.615 2.968 6.652 1.00 0.00 N ATOM 400 CZ ARG A 27 -0.546 2.781 7.965 1.00 0.00 C ATOM 401 NH1 ARG A 27 -1.655 2.626 8.675 1.00 0.00 N ATOM 402 NH2 ARG A 27 0.634 2.750 8.571 1.00 0.00 N ATOM 0 H ARG A 27 -2.233 3.371 1.556 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.321 5.240 2.247 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.098 4.945 4.471 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.474 4.601 3.443 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.492 2.350 3.963 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.761 2.276 4.224 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.379 3.956 6.114 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.526 2.215 6.251 1.00 0.00 H new ATOM 0 HE ARG A 27 0.257 3.085 6.135 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.564 2.650 8.213 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.599 2.483 9.683 1.00 0.00 H new ATOM 0 HH21 ARG A 27 1.489 2.870 8.028 1.00 0.00 H new ATOM 0 HH22 ARG A 27 0.686 2.606 9.580 1.00 0.00 H new ATOM 416 N HIS A 28 0.767 2.194 2.484 1.00 0.00 N ATOM 417 CA HIS A 28 1.943 1.371 2.742 1.00 0.00 C ATOM 418 C HIS A 28 3.112 1.803 1.862 1.00 0.00 C ATOM 419 O HIS A 28 4.233 1.970 2.341 1.00 0.00 O ATOM 420 CB HIS A 28 1.623 -0.104 2.497 1.00 0.00 C ATOM 421 CG HIS A 28 2.814 -0.915 2.089 1.00 0.00 C ATOM 422 ND1 HIS A 28 3.907 -1.110 2.905 1.00 0.00 N ATOM 423 CD2 HIS A 28 3.077 -1.585 0.942 1.00 0.00 C ATOM 424 CE1 HIS A 28 4.794 -1.863 2.278 1.00 0.00 C ATOM 425 NE2 HIS A 28 4.314 -2.165 1.085 1.00 0.00 N ATOM 0 H HIS A 28 0.008 1.707 2.007 1.00 0.00 H new ATOM 0 HA HIS A 28 2.228 1.505 3.786 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.197 -0.531 3.405 1.00 0.00 H new ATOM 0 HB3 HIS A 28 0.860 -0.178 1.722 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.434 -1.651 0.077 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.748 -2.178 2.674 1.00 0.00 H new ATOM 0 HE2 HIS A 28 4.785 -2.736 0.384 1.00 0.00 H new ATOM 433 N MET A 29 2.842 1.982 0.573 1.00 0.00 N ATOM 434 CA MET A 29 3.872 2.395 -0.373 1.00 0.00 C ATOM 435 C MET A 29 4.711 3.533 0.200 1.00 0.00 C ATOM 436 O MET A 29 5.879 3.696 -0.156 1.00 0.00 O ATOM 437 CB MET A 29 3.236 2.830 -1.694 1.00 0.00 C ATOM 438 CG MET A 29 2.454 1.725 -2.386 1.00 0.00 C ATOM 439 SD MET A 29 3.443 0.242 -2.661 1.00 0.00 S ATOM 440 CE MET A 29 3.917 0.465 -4.374 1.00 0.00 C ATOM 0 H MET A 29 1.919 1.848 0.160 1.00 0.00 H new ATOM 0 HA MET A 29 4.525 1.542 -0.556 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.570 3.672 -1.507 1.00 0.00 H new ATOM 0 HB3 MET A 29 4.018 3.185 -2.365 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.583 1.469 -1.783 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.083 2.092 -3.343 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.332 -0.466 -4.761 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.041 0.744 -4.960 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.667 1.253 -4.444 1.00 0.00 H new ATOM 450 N LEU A 30 4.110 4.317 1.087 1.00 0.00 N ATOM 451 CA LEU A 30 4.802 5.441 1.709 1.00 0.00 C ATOM 452 C LEU A 30 6.043 4.967 2.460 1.00 0.00 C ATOM 453 O LEU A 30 7.102 5.590 2.385 1.00 0.00 O ATOM 454 CB LEU A 30 3.863 6.178 2.665 1.00 0.00 C ATOM 455 CG LEU A 30 2.469 6.496 2.125 1.00 0.00 C ATOM 456 CD1 LEU A 30 1.617 7.153 3.199 1.00 0.00 C ATOM 457 CD2 LEU A 30 2.563 7.389 0.896 1.00 0.00 C ATOM 0 H LEU A 30 3.144 4.196 1.392 1.00 0.00 H new ATOM 0 HA LEU A 30 5.116 6.125 0.920 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.753 5.578 3.568 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.338 7.113 2.960 1.00 0.00 H new ATOM 0 HG LEU A 30 1.992 5.560 1.834 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.628 7.372 2.796 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.521 6.479 4.050 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.090 8.080 3.522 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.561 7.605 0.526 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.060 8.322 1.161 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.135 6.881 0.120 1.00 0.00 H new ATOM 469 N VAL A 31 5.904 3.860 3.182 1.00 0.00 N ATOM 470 CA VAL A 31 7.014 3.301 3.944 1.00 0.00 C ATOM 471 C VAL A 31 8.261 3.161 3.077 1.00 0.00 C ATOM 472 O VAL A 31 9.386 3.201 3.578 1.00 0.00 O ATOM 473 CB VAL A 31 6.654 1.923 4.531 1.00 0.00 C ATOM 474 CG1 VAL A 31 5.240 1.935 5.092 1.00 0.00 C ATOM 475 CG2 VAL A 31 6.810 0.838 3.477 1.00 0.00 C ATOM 0 H VAL A 31 5.034 3.333 3.255 1.00 0.00 H new ATOM 0 HA VAL A 31 7.218 3.994 4.760 1.00 0.00 H new ATOM 0 HB VAL A 31 7.341 1.704 5.348 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.003 0.953 5.502 1.00 0.00 H new ATOM 0 HG12 VAL A 31 5.167 2.685 5.880 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.535 2.175 4.296 1.00 0.00 H new ATOM 0 HG21 VAL A 31 6.552 -0.129 3.909 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.148 1.049 2.637 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.842 0.815 3.128 1.00 0.00 H new ATOM 485 N HIS A 32 8.054 2.998 1.774 1.00 0.00 N ATOM 486 CA HIS A 32 9.162 2.854 0.837 1.00 0.00 C ATOM 487 C HIS A 32 9.659 4.219 0.369 1.00 0.00 C ATOM 488 O HIS A 32 10.863 4.451 0.270 1.00 0.00 O ATOM 489 CB HIS A 32 8.732 2.015 -0.367 1.00 0.00 C ATOM 490 CG HIS A 32 8.199 0.665 0.003 1.00 0.00 C ATOM 491 ND1 HIS A 32 8.915 -0.249 0.746 1.00 0.00 N ATOM 492 CD2 HIS A 32 7.011 0.077 -0.271 1.00 0.00 C ATOM 493 CE1 HIS A 32 8.192 -1.341 0.912 1.00 0.00 C ATOM 494 NE2 HIS A 32 7.031 -1.169 0.305 1.00 0.00 N ATOM 0 H HIS A 32 7.130 2.962 1.344 1.00 0.00 H new ATOM 0 HA HIS A 32 9.978 2.347 1.352 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.968 2.558 -0.924 1.00 0.00 H new ATOM 0 HB3 HIS A 32 9.584 1.889 -1.035 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.199 0.508 -0.837 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.498 -2.225 1.452 1.00 0.00 H new ATOM 0 HE2 HIS A 32 6.273 -1.851 0.270 1.00 0.00 H new