USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 199 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 15 CYS SG : rot 70:sc= -1.04 USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= -0.0353 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -2.97! K(o=-5.5!,f=-7.4) USER MOD Set 1.4: A 32 GLN : amide:sc= -0.982 K(o=-5.5,f=-11!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -0.429 K(o=-5.5,f=-10) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= -0.0319 USER MOD Single : A 27 ASN : amide:sc= -0.0484 K(o=-0.048,f=-0.99) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -108:sc= -0.346 (180deg=-2.09!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -3.804 -6.786 -8.391 1.00 0.00 N ATOM 103 CA LYS A 11 -3.035 -7.279 -7.254 1.00 0.00 C ATOM 104 C LYS A 11 -3.946 -7.567 -6.065 1.00 0.00 C ATOM 105 O LYS A 11 -4.992 -6.942 -5.888 1.00 0.00 O ATOM 106 CB LYS A 11 -1.965 -6.260 -6.855 1.00 0.00 C ATOM 107 CG LYS A 11 -0.700 -6.348 -7.692 1.00 0.00 C ATOM 108 CD LYS A 11 -1.004 -6.232 -9.176 1.00 0.00 C ATOM 109 CE LYS A 11 0.272 -6.158 -10.001 1.00 0.00 C ATOM 110 NZ LYS A 11 -0.001 -6.306 -11.458 1.00 0.00 N ATOM 0 HA LYS A 11 -2.550 -8.209 -7.551 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.380 -5.256 -6.943 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.708 -6.407 -5.806 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.012 -5.555 -7.398 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.198 -7.295 -7.496 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.596 -7.090 -9.496 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.608 -5.343 -9.357 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.767 -5.204 -9.819 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.959 -6.941 -9.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.893 -6.250 -11.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.451 -7.227 -11.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.636 -5.544 -11.771 1.00 0.00 H new ATOM 124 N PRO A 12 -3.541 -8.534 -5.228 1.00 0.00 N ATOM 125 CA PRO A 12 -4.306 -8.924 -4.040 1.00 0.00 C ATOM 126 C PRO A 12 -4.289 -7.848 -2.960 1.00 0.00 C ATOM 127 O PRO A 12 -5.297 -7.606 -2.296 1.00 0.00 O ATOM 128 CB PRO A 12 -3.584 -10.183 -3.552 1.00 0.00 C ATOM 129 CG PRO A 12 -2.192 -10.045 -4.065 1.00 0.00 C ATOM 130 CD PRO A 12 -2.305 -9.320 -5.378 1.00 0.00 C ATOM 0 HA PRO A 12 -5.360 -9.081 -4.267 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.600 -10.252 -2.464 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.059 -11.086 -3.936 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.571 -9.488 -3.364 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.726 -11.022 -4.197 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.441 -8.680 -5.559 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.369 -10.014 -6.216 1.00 0.00 H new ATOM 138 N TYR A 13 -3.139 -7.205 -2.791 1.00 0.00 N ATOM 139 CA TYR A 13 -2.991 -6.155 -1.790 1.00 0.00 C ATOM 140 C TYR A 13 -3.246 -4.780 -2.400 1.00 0.00 C ATOM 141 O TYR A 13 -2.983 -4.554 -3.581 1.00 0.00 O ATOM 142 CB TYR A 13 -1.591 -6.200 -1.175 1.00 0.00 C ATOM 143 CG TYR A 13 -1.194 -7.571 -0.676 1.00 0.00 C ATOM 144 CD1 TYR A 13 -1.688 -8.064 0.526 1.00 0.00 C ATOM 145 CD2 TYR A 13 -0.323 -8.372 -1.404 1.00 0.00 C ATOM 146 CE1 TYR A 13 -1.327 -9.316 0.987 1.00 0.00 C ATOM 147 CE2 TYR A 13 0.042 -9.626 -0.952 1.00 0.00 C ATOM 148 CZ TYR A 13 -0.462 -10.092 0.244 1.00 0.00 C ATOM 149 OH TYR A 13 -0.100 -11.340 0.699 1.00 0.00 O ATOM 0 H TYR A 13 -2.296 -7.392 -3.334 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.730 -6.328 -1.008 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.866 -5.869 -1.918 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.544 -5.493 -0.347 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.365 -7.458 1.110 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.076 -8.008 -2.339 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.720 -9.684 1.923 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.718 -10.237 -1.532 1.00 0.00 H new ATOM 0 HH TYR A 13 0.514 -11.756 0.058 1.00 0.00 H new ATOM 159 N ARG A 14 -3.761 -3.864 -1.585 1.00 0.00 N ATOM 160 CA ARG A 14 -4.053 -2.512 -2.044 1.00 0.00 C ATOM 161 C ARG A 14 -3.871 -1.503 -0.913 1.00 0.00 C ATOM 162 O ARG A 14 -4.199 -1.782 0.241 1.00 0.00 O ATOM 163 CB ARG A 14 -5.480 -2.431 -2.588 1.00 0.00 C ATOM 164 CG ARG A 14 -5.721 -1.233 -3.491 1.00 0.00 C ATOM 165 CD ARG A 14 -5.257 -1.504 -4.913 1.00 0.00 C ATOM 166 NE ARG A 14 -6.229 -2.293 -5.665 1.00 0.00 N ATOM 167 CZ ARG A 14 -7.359 -1.794 -6.155 1.00 0.00 C ATOM 168 NH1 ARG A 14 -7.656 -0.514 -5.973 1.00 0.00 N ATOM 169 NH2 ARG A 14 -8.193 -2.575 -6.829 1.00 0.00 N ATOM 0 H ARG A 14 -3.984 -4.034 -0.604 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.353 -2.268 -2.843 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.701 -3.343 -3.142 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.177 -2.390 -1.751 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.783 -0.987 -3.495 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.194 -0.365 -3.094 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.085 -0.557 -5.425 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -4.303 -2.031 -4.889 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.030 -3.281 -5.823 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.016 0.089 -5.456 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.524 -0.133 -6.350 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.967 -3.559 -6.971 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.060 -2.191 -7.205 1.00 0.00 H new ATOM 183 N CYS A 15 -3.345 -0.331 -1.251 1.00 0.00 N ATOM 184 CA CYS A 15 -3.118 0.719 -0.266 1.00 0.00 C ATOM 185 C CYS A 15 -4.414 1.464 0.043 1.00 0.00 C ATOM 186 O CYS A 15 -4.928 2.209 -0.791 1.00 0.00 O ATOM 187 CB CYS A 15 -2.060 1.702 -0.771 1.00 0.00 C ATOM 188 SG CYS A 15 -1.183 2.595 0.553 1.00 0.00 S ATOM 0 H CYS A 15 -3.068 -0.084 -2.201 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.760 0.251 0.651 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.331 1.158 -1.372 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.538 2.428 -1.429 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.410 1.770 1.195 1.00 0.00 H new ATOM 193 N ALA A 16 -4.935 1.259 1.248 1.00 0.00 N ATOM 194 CA ALA A 16 -6.169 1.912 1.668 1.00 0.00 C ATOM 195 C ALA A 16 -5.956 3.409 1.870 1.00 0.00 C ATOM 196 O ALA A 16 -6.887 4.136 2.211 1.00 0.00 O ATOM 197 CB ALA A 16 -6.694 1.275 2.946 1.00 0.00 C ATOM 0 H ALA A 16 -4.522 0.646 1.951 1.00 0.00 H new ATOM 0 HA ALA A 16 -6.909 1.780 0.878 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -7.616 1.772 3.248 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.893 0.218 2.771 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.950 1.378 3.736 1.00 0.00 H new ATOM 203 N GLU A 17 -4.724 3.860 1.657 1.00 0.00 N ATOM 204 CA GLU A 17 -4.390 5.271 1.817 1.00 0.00 C ATOM 205 C GLU A 17 -4.577 6.027 0.505 1.00 0.00 C ATOM 206 O GLU A 17 -5.426 6.913 0.401 1.00 0.00 O ATOM 207 CB GLU A 17 -2.948 5.424 2.305 1.00 0.00 C ATOM 208 CG GLU A 17 -2.795 5.275 3.810 1.00 0.00 C ATOM 209 CD GLU A 17 -3.684 6.229 4.584 1.00 0.00 C ATOM 210 OE1 GLU A 17 -3.609 7.449 4.329 1.00 0.00 O ATOM 211 OE2 GLU A 17 -4.456 5.755 5.444 1.00 0.00 O ATOM 0 H GLU A 17 -3.942 3.270 1.374 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.065 5.696 2.560 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.325 4.679 1.810 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.574 6.403 2.005 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.032 4.250 4.096 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.755 5.450 4.085 1.00 0.00 H new ATOM 218 N CYS A 18 -3.778 5.671 -0.496 1.00 0.00 N ATOM 219 CA CYS A 18 -3.853 6.314 -1.801 1.00 0.00 C ATOM 220 C CYS A 18 -4.614 5.442 -2.795 1.00 0.00 C ATOM 221 O CYS A 18 -5.509 5.914 -3.494 1.00 0.00 O ATOM 222 CB CYS A 18 -2.448 6.604 -2.332 1.00 0.00 C ATOM 223 SG CYS A 18 -1.391 5.128 -2.484 1.00 0.00 S ATOM 0 H CYS A 18 -3.071 4.939 -0.427 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.391 7.255 -1.684 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.532 7.080 -3.309 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.961 7.320 -1.669 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.409 4.465 -1.366 1.00 0.00 H new ATOM 228 N GLY A 19 -4.252 4.164 -2.851 1.00 0.00 N ATOM 229 CA GLY A 19 -4.910 3.245 -3.761 1.00 0.00 C ATOM 230 C GLY A 19 -3.950 2.635 -4.764 1.00 0.00 C ATOM 231 O GLY A 19 -4.161 2.729 -5.973 1.00 0.00 O ATOM 0 H GLY A 19 -3.514 3.749 -2.282 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.386 2.449 -3.188 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.702 3.771 -4.294 1.00 0.00 H new ATOM 235 N LYS A 20 -2.891 2.009 -4.262 1.00 0.00 N ATOM 236 CA LYS A 20 -1.894 1.382 -5.121 1.00 0.00 C ATOM 237 C LYS A 20 -1.970 -0.139 -5.021 1.00 0.00 C ATOM 238 O LYS A 20 -2.372 -0.683 -3.994 1.00 0.00 O ATOM 239 CB LYS A 20 -0.490 1.859 -4.741 1.00 0.00 C ATOM 240 CG LYS A 20 0.493 1.838 -5.898 1.00 0.00 C ATOM 241 CD LYS A 20 1.876 2.294 -5.463 1.00 0.00 C ATOM 242 CE LYS A 20 2.882 2.183 -6.599 1.00 0.00 C ATOM 243 NZ LYS A 20 4.264 1.952 -6.095 1.00 0.00 N ATOM 0 H LYS A 20 -2.701 1.922 -3.264 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.103 1.673 -6.151 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.554 2.874 -4.348 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.107 1.230 -3.938 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.553 0.829 -6.307 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.130 2.485 -6.697 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.828 3.327 -5.118 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.211 1.691 -4.619 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.595 1.365 -7.260 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.860 3.096 -7.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.920 1.882 -6.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.548 2.745 -5.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.291 1.068 -5.549 1.00 0.00 H new ATOM 257 N ALA A 21 -1.579 -0.818 -6.095 1.00 0.00 N ATOM 258 CA ALA A 21 -1.600 -2.275 -6.127 1.00 0.00 C ATOM 259 C ALA A 21 -0.223 -2.850 -5.813 1.00 0.00 C ATOM 260 O ALA A 21 0.799 -2.302 -6.226 1.00 0.00 O ATOM 261 CB ALA A 21 -2.082 -2.766 -7.483 1.00 0.00 C ATOM 0 H ALA A 21 -1.244 -0.382 -6.954 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.293 -2.621 -5.360 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.093 -3.856 -7.493 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.089 -2.392 -7.669 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.411 -2.403 -8.261 1.00 0.00 H new ATOM 267 N PHE A 22 -0.203 -3.957 -5.078 1.00 0.00 N ATOM 268 CA PHE A 22 1.050 -4.606 -4.708 1.00 0.00 C ATOM 269 C PHE A 22 0.933 -6.123 -4.828 1.00 0.00 C ATOM 270 O PHE A 22 0.062 -6.741 -4.215 1.00 0.00 O ATOM 271 CB PHE A 22 1.442 -4.225 -3.279 1.00 0.00 C ATOM 272 CG PHE A 22 1.710 -2.758 -3.102 1.00 0.00 C ATOM 273 CD1 PHE A 22 2.975 -2.239 -3.326 1.00 0.00 C ATOM 274 CD2 PHE A 22 0.697 -1.898 -2.710 1.00 0.00 C ATOM 275 CE1 PHE A 22 3.225 -0.889 -3.165 1.00 0.00 C ATOM 276 CE2 PHE A 22 0.941 -0.547 -2.547 1.00 0.00 C ATOM 277 CZ PHE A 22 2.207 -0.042 -2.774 1.00 0.00 C ATOM 0 H PHE A 22 -1.039 -4.423 -4.727 1.00 0.00 H new ATOM 0 HA PHE A 22 1.825 -4.264 -5.394 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.644 -4.525 -2.600 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.332 -4.786 -2.993 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.775 -2.897 -3.630 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.294 -2.287 -2.530 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.215 -0.497 -3.345 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.143 0.113 -2.242 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.400 1.013 -2.646 1.00 0.00 H new ATOM 287 N THR A 23 1.817 -6.718 -5.623 1.00 0.00 N ATOM 288 CA THR A 23 1.813 -8.161 -5.825 1.00 0.00 C ATOM 289 C THR A 23 2.214 -8.896 -4.552 1.00 0.00 C ATOM 290 O THR A 23 1.892 -10.071 -4.374 1.00 0.00 O ATOM 291 CB THR A 23 2.767 -8.571 -6.963 1.00 0.00 C ATOM 292 OG1 THR A 23 2.785 -9.996 -7.098 1.00 0.00 O ATOM 293 CG2 THR A 23 4.176 -8.063 -6.698 1.00 0.00 C ATOM 0 H THR A 23 2.545 -6.222 -6.137 1.00 0.00 H new ATOM 0 HA THR A 23 0.795 -8.439 -6.096 1.00 0.00 H new ATOM 0 HB THR A 23 2.405 -8.124 -7.889 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.393 -10.248 -7.824 1.00 0.00 H new ATOM 0 HG21 THR A 23 4.831 -8.365 -7.515 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.163 -6.975 -6.626 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.545 -8.484 -5.763 1.00 0.00 H new ATOM 301 N ASP A 24 2.918 -8.198 -3.668 1.00 0.00 N ATOM 302 CA ASP A 24 3.362 -8.784 -2.409 1.00 0.00 C ATOM 303 C ASP A 24 3.219 -7.786 -1.264 1.00 0.00 C ATOM 304 O ASP A 24 3.724 -6.665 -1.338 1.00 0.00 O ATOM 305 CB ASP A 24 4.816 -9.246 -2.521 1.00 0.00 C ATOM 306 CG ASP A 24 4.946 -10.583 -3.224 1.00 0.00 C ATOM 307 OD1 ASP A 24 4.493 -11.599 -2.657 1.00 0.00 O ATOM 308 OD2 ASP A 24 5.500 -10.613 -4.343 1.00 0.00 O ATOM 0 H ASP A 24 3.194 -7.225 -3.800 1.00 0.00 H new ATOM 0 HA ASP A 24 2.730 -9.646 -2.196 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.392 -8.496 -3.063 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.249 -9.320 -1.523 1.00 0.00 H new ATOM 313 N ARG A 25 2.528 -8.200 -0.207 1.00 0.00 N ATOM 314 CA ARG A 25 2.317 -7.342 0.952 1.00 0.00 C ATOM 315 C ARG A 25 3.624 -6.686 1.388 1.00 0.00 C ATOM 316 O ARG A 25 3.653 -5.504 1.733 1.00 0.00 O ATOM 317 CB ARG A 25 1.728 -8.148 2.111 1.00 0.00 C ATOM 318 CG ARG A 25 2.546 -9.377 2.475 1.00 0.00 C ATOM 319 CD ARG A 25 1.828 -10.240 3.501 1.00 0.00 C ATOM 320 NE ARG A 25 2.586 -11.444 3.830 1.00 0.00 N ATOM 321 CZ ARG A 25 2.033 -12.551 4.313 1.00 0.00 C ATOM 322 NH1 ARG A 25 0.725 -12.606 4.522 1.00 0.00 N ATOM 323 NH2 ARG A 25 2.790 -13.606 4.588 1.00 0.00 N ATOM 0 H ARG A 25 2.105 -9.125 -0.130 1.00 0.00 H new ATOM 0 HA ARG A 25 1.614 -6.559 0.669 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.647 -7.504 2.986 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.717 -8.459 1.849 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.742 -9.964 1.578 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.513 -9.068 2.871 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.658 -9.659 4.408 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.848 -10.522 3.115 1.00 0.00 H new ATOM 0 HE ARG A 25 3.595 -11.434 3.681 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.140 -11.797 4.312 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.303 -13.457 4.893 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.797 -13.567 4.428 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.365 -14.456 4.959 1.00 0.00 H new ATOM 337 N SER A 26 4.704 -7.460 1.370 1.00 0.00 N ATOM 338 CA SER A 26 6.014 -6.956 1.767 1.00 0.00 C ATOM 339 C SER A 26 6.296 -5.606 1.116 1.00 0.00 C ATOM 340 O SER A 26 6.746 -4.669 1.774 1.00 0.00 O ATOM 341 CB SER A 26 7.106 -7.958 1.387 1.00 0.00 C ATOM 342 OG SER A 26 7.122 -8.188 -0.011 1.00 0.00 O ATOM 0 H SER A 26 4.698 -8.439 1.085 1.00 0.00 H new ATOM 0 HA SER A 26 6.013 -6.824 2.849 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.077 -7.582 1.708 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.939 -8.899 1.912 1.00 0.00 H new ATOM 0 HG SER A 26 7.829 -8.830 -0.229 1.00 0.00 H new ATOM 348 N ASN A 27 6.029 -5.515 -0.183 1.00 0.00 N ATOM 349 CA ASN A 27 6.255 -4.281 -0.926 1.00 0.00 C ATOM 350 C ASN A 27 5.332 -3.172 -0.431 1.00 0.00 C ATOM 351 O ASN A 27 5.755 -2.028 -0.254 1.00 0.00 O ATOM 352 CB ASN A 27 6.035 -4.513 -2.422 1.00 0.00 C ATOM 353 CG ASN A 27 7.224 -5.184 -3.083 1.00 0.00 C ATOM 354 OD1 ASN A 27 8.374 -4.912 -2.740 1.00 0.00 O ATOM 355 ND2 ASN A 27 6.950 -6.065 -4.038 1.00 0.00 N ATOM 0 H ASN A 27 5.656 -6.282 -0.743 1.00 0.00 H new ATOM 0 HA ASN A 27 7.287 -3.972 -0.762 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.147 -5.129 -2.565 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.842 -3.558 -2.911 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.709 -6.547 -4.520 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.981 -6.259 -4.290 1.00 0.00 H new ATOM 362 N LEU A 28 4.068 -3.517 -0.208 1.00 0.00 N ATOM 363 CA LEU A 28 3.084 -2.551 0.268 1.00 0.00 C ATOM 364 C LEU A 28 3.579 -1.842 1.524 1.00 0.00 C ATOM 365 O LEU A 28 3.651 -0.613 1.568 1.00 0.00 O ATOM 366 CB LEU A 28 1.753 -3.249 0.554 1.00 0.00 C ATOM 367 CG LEU A 28 0.692 -2.407 1.262 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.241 -1.258 0.373 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.495 -3.270 1.663 1.00 0.00 C ATOM 0 H LEU A 28 3.701 -4.458 -0.349 1.00 0.00 H new ATOM 0 HA LEU A 28 2.937 -1.805 -0.513 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.339 -3.599 -0.392 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.952 -4.132 1.161 1.00 0.00 H new ATOM 0 HG LEU A 28 1.133 -1.988 2.167 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.514 -0.670 0.894 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.095 -0.624 0.137 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.182 -1.656 -0.550 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.240 -2.653 2.166 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.936 -3.718 0.773 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.161 -4.058 2.338 1.00 0.00 H new ATOM 381 N PHE A 29 3.923 -2.623 2.542 1.00 0.00 N ATOM 382 CA PHE A 29 4.413 -2.070 3.799 1.00 0.00 C ATOM 383 C PHE A 29 5.482 -1.010 3.546 1.00 0.00 C ATOM 384 O PHE A 29 5.429 0.088 4.102 1.00 0.00 O ATOM 385 CB PHE A 29 4.981 -3.182 4.683 1.00 0.00 C ATOM 386 CG PHE A 29 3.940 -4.145 5.178 1.00 0.00 C ATOM 387 CD1 PHE A 29 3.063 -3.780 6.186 1.00 0.00 C ATOM 388 CD2 PHE A 29 3.839 -5.416 4.634 1.00 0.00 C ATOM 389 CE1 PHE A 29 2.103 -4.664 6.643 1.00 0.00 C ATOM 390 CE2 PHE A 29 2.882 -6.303 5.087 1.00 0.00 C ATOM 391 CZ PHE A 29 2.013 -5.928 6.093 1.00 0.00 C ATOM 0 H PHE A 29 3.872 -3.641 2.521 1.00 0.00 H new ATOM 0 HA PHE A 29 3.574 -1.600 4.312 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.736 -3.732 4.121 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.485 -2.733 5.539 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.130 -2.793 6.620 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.516 -5.716 3.848 1.00 0.00 H new ATOM 0 HE1 PHE A 29 1.424 -4.367 7.429 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.813 -7.290 4.654 1.00 0.00 H new ATOM 0 HZ PHE A 29 1.265 -6.621 6.449 1.00 0.00 H new ATOM 401 N THR A 30 6.453 -1.347 2.703 1.00 0.00 N ATOM 402 CA THR A 30 7.535 -0.427 2.377 1.00 0.00 C ATOM 403 C THR A 30 6.992 0.891 1.834 1.00 0.00 C ATOM 404 O THR A 30 7.570 1.954 2.064 1.00 0.00 O ATOM 405 CB THR A 30 8.499 -1.037 1.342 1.00 0.00 C ATOM 406 OG1 THR A 30 9.087 -2.233 1.866 1.00 0.00 O ATOM 407 CG2 THR A 30 9.593 -0.047 0.972 1.00 0.00 C ATOM 0 H THR A 30 6.512 -2.251 2.234 1.00 0.00 H new ATOM 0 HA THR A 30 8.079 -0.239 3.303 1.00 0.00 H new ATOM 0 HB THR A 30 7.929 -1.276 0.444 1.00 0.00 H new ATOM 0 HG1 THR A 30 9.697 -2.616 1.202 1.00 0.00 H new ATOM 0 HG21 THR A 30 10.261 -0.500 0.240 1.00 0.00 H new ATOM 0 HG22 THR A 30 9.143 0.850 0.546 1.00 0.00 H new ATOM 0 HG23 THR A 30 10.159 0.220 1.864 1.00 0.00 H new ATOM 415 N HIS A 31 5.878 0.814 1.113 1.00 0.00 N ATOM 416 CA HIS A 31 5.256 2.002 0.539 1.00 0.00 C ATOM 417 C HIS A 31 4.517 2.800 1.609 1.00 0.00 C ATOM 418 O HIS A 31 4.723 4.005 1.749 1.00 0.00 O ATOM 419 CB HIS A 31 4.290 1.607 -0.578 1.00 0.00 C ATOM 420 CG HIS A 31 3.290 2.673 -0.910 1.00 0.00 C ATOM 421 ND1 HIS A 31 3.561 3.718 -1.767 1.00 0.00 N ATOM 422 CD2 HIS A 31 2.014 2.849 -0.494 1.00 0.00 C ATOM 423 CE1 HIS A 31 2.495 4.492 -1.864 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.542 3.987 -1.101 1.00 0.00 N ATOM 0 H HIS A 31 5.388 -0.058 0.912 1.00 0.00 H new ATOM 0 HA HIS A 31 6.044 2.630 0.123 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.862 1.366 -1.474 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.759 0.701 -0.285 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.446 3.870 -2.251 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.469 2.213 0.188 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.416 5.386 -2.465 1.00 0.00 H new ATOM 432 N GLN A 32 3.657 2.119 2.359 1.00 0.00 N ATOM 433 CA GLN A 32 2.887 2.766 3.415 1.00 0.00 C ATOM 434 C GLN A 32 3.734 3.797 4.152 1.00 0.00 C ATOM 435 O GLN A 32 3.209 4.758 4.717 1.00 0.00 O ATOM 436 CB GLN A 32 2.358 1.723 4.401 1.00 0.00 C ATOM 437 CG GLN A 32 1.104 1.011 3.920 1.00 0.00 C ATOM 438 CD GLN A 32 -0.126 1.896 3.974 1.00 0.00 C ATOM 439 OE1 GLN A 32 -0.115 3.025 3.484 1.00 0.00 O ATOM 440 NE2 GLN A 32 -1.196 1.386 4.573 1.00 0.00 N ATOM 0 H GLN A 32 3.476 1.121 2.255 1.00 0.00 H new ATOM 0 HA GLN A 32 2.044 3.279 2.953 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.137 0.983 4.587 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.147 2.210 5.353 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.255 0.668 2.897 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.937 0.125 4.532 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.161 0.445 4.966 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.053 1.935 4.640 1.00 0.00 H new ATOM 449 N LYS A 33 5.046 3.593 4.144 1.00 0.00 N ATOM 450 CA LYS A 33 5.968 4.505 4.812 1.00 0.00 C ATOM 451 C LYS A 33 5.686 5.950 4.414 1.00 0.00 C ATOM 452 O LYS A 33 5.583 6.830 5.269 1.00 0.00 O ATOM 453 CB LYS A 33 7.414 4.143 4.468 1.00 0.00 C ATOM 454 CG LYS A 33 7.917 2.902 5.184 1.00 0.00 C ATOM 455 CD LYS A 33 9.436 2.836 5.188 1.00 0.00 C ATOM 456 CE LYS A 33 9.981 2.483 3.813 1.00 0.00 C ATOM 457 NZ LYS A 33 10.044 3.672 2.918 1.00 0.00 N ATOM 0 H LYS A 33 5.496 2.803 3.682 1.00 0.00 H new ATOM 0 HA LYS A 33 5.822 4.407 5.888 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.495 3.989 3.392 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.060 4.984 4.719 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.549 2.899 6.210 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.515 2.013 4.699 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.842 3.796 5.506 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.767 2.093 5.914 1.00 0.00 H new ATOM 0 HE2 LYS A 33 10.977 2.054 3.917 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.351 1.719 3.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 9.305 3.598 2.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 9.894 4.536 3.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 10.977 3.713 2.461 1.00 0.00 H new ATOM 471 N ILE A 34 5.560 6.187 3.113 1.00 0.00 N ATOM 472 CA ILE A 34 5.288 7.525 2.603 1.00 0.00 C ATOM 473 C ILE A 34 3.991 8.080 3.183 1.00 0.00 C ATOM 474 O ILE A 34 3.749 9.287 3.147 1.00 0.00 O ATOM 475 CB ILE A 34 5.195 7.534 1.066 1.00 0.00 C ATOM 476 CG1 ILE A 34 3.962 6.756 0.603 1.00 0.00 C ATOM 477 CG2 ILE A 34 6.459 6.948 0.455 1.00 0.00 C ATOM 478 CD1 ILE A 34 3.379 7.264 -0.697 1.00 0.00 C ATOM 0 H ILE A 34 5.642 5.470 2.393 1.00 0.00 H new ATOM 0 HA ILE A 34 6.121 8.156 2.911 1.00 0.00 H new ATOM 0 HB ILE A 34 5.097 8.566 0.729 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.228 5.705 0.486 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.198 6.807 1.379 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.378 6.961 -0.632 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.320 7.541 0.762 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.586 5.921 0.797 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.508 6.665 -0.964 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.081 8.306 -0.580 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.127 7.187 -1.486 1.00 0.00 H new ATOM 490 N HIS A 35 3.160 7.192 3.718 1.00 0.00 N ATOM 491 CA HIS A 35 1.888 7.593 4.309 1.00 0.00 C ATOM 492 C HIS A 35 2.021 7.766 5.819 1.00 0.00 C ATOM 493 O HIS A 35 2.027 8.887 6.328 1.00 0.00 O ATOM 494 CB HIS A 35 0.807 6.558 3.995 1.00 0.00 C ATOM 495 CG HIS A 35 0.391 6.544 2.556 1.00 0.00 C ATOM 496 ND1 HIS A 35 -0.251 7.602 1.948 1.00 0.00 N ATOM 497 CD2 HIS A 35 0.530 5.592 1.604 1.00 0.00 C ATOM 498 CE1 HIS A 35 -0.490 7.301 0.684 1.00 0.00 C ATOM 499 NE2 HIS A 35 -0.026 6.087 0.450 1.00 0.00 N ATOM 0 H HIS A 35 3.344 6.189 3.755 1.00 0.00 H new ATOM 0 HA HIS A 35 1.600 8.551 3.876 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.173 5.568 4.269 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.067 6.758 4.615 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.992 4.624 1.729 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.981 7.939 -0.036 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -0.073 5.596 -0.443 1.00 0.00 H new