USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=7 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 9:sc= 0.665 USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= 0.266 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.962 K(o=-2,f=-3.6) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.93 X(o=-2,f=-2.1!) 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+ 170:sc= 0 (180deg=-0.0361) USER MOD Single : A 23 THR OG1 : rot 80:sc= 0.112 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 30 THR OG1 : rot 80:sc= 0.671 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -4.136 -6.811 -8.298 1.00 0.00 N ATOM 103 CA LYS A 11 -3.250 -7.273 -7.236 1.00 0.00 C ATOM 104 C LYS A 11 -4.036 -7.577 -5.965 1.00 0.00 C ATOM 105 O LYS A 11 -5.064 -6.962 -5.680 1.00 0.00 O ATOM 106 CB LYS A 11 -2.177 -6.221 -6.946 1.00 0.00 C ATOM 107 CG LYS A 11 -0.923 -6.382 -7.789 1.00 0.00 C ATOM 108 CD LYS A 11 -1.051 -5.662 -9.121 1.00 0.00 C ATOM 109 CE LYS A 11 -1.682 -6.555 -10.178 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.220 -6.202 -11.549 1.00 0.00 N ATOM 0 HA LYS A 11 -2.769 -8.191 -7.572 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.596 -5.230 -7.119 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.905 -6.273 -5.892 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.064 -5.991 -7.244 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.734 -7.441 -7.963 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.655 -4.764 -8.994 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.066 -5.338 -9.457 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.436 -7.596 -9.968 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.767 -6.468 -10.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.672 -6.833 -12.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.477 -5.216 -11.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.187 -6.310 -11.606 1.00 0.00 H new ATOM 124 N PRO A 12 -3.542 -8.547 -5.181 1.00 0.00 N ATOM 125 CA PRO A 12 -4.182 -8.952 -3.926 1.00 0.00 C ATOM 126 C PRO A 12 -4.066 -7.884 -2.844 1.00 0.00 C ATOM 127 O PRO A 12 -4.962 -7.728 -2.014 1.00 0.00 O ATOM 128 CB PRO A 12 -3.406 -10.208 -3.522 1.00 0.00 C ATOM 129 CG PRO A 12 -2.073 -10.055 -4.169 1.00 0.00 C ATOM 130 CD PRO A 12 -2.321 -9.321 -5.458 1.00 0.00 C ATOM 0 HA PRO A 12 -5.253 -9.116 -4.049 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.314 -10.285 -2.439 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.910 -11.112 -3.864 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.390 -9.498 -3.528 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.615 -11.027 -4.355 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.485 -8.672 -5.718 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.462 -10.009 -6.291 1.00 0.00 H new ATOM 138 N TYR A 13 -2.959 -7.151 -2.859 1.00 0.00 N ATOM 139 CA TYR A 13 -2.725 -6.098 -1.878 1.00 0.00 C ATOM 140 C TYR A 13 -2.989 -4.722 -2.482 1.00 0.00 C ATOM 141 O TYR A 13 -2.781 -4.506 -3.676 1.00 0.00 O ATOM 142 CB TYR A 13 -1.290 -6.170 -1.353 1.00 0.00 C ATOM 143 CG TYR A 13 -0.892 -7.545 -0.868 1.00 0.00 C ATOM 144 CD1 TYR A 13 -1.293 -8.006 0.381 1.00 0.00 C ATOM 145 CD2 TYR A 13 -0.114 -8.384 -1.656 1.00 0.00 C ATOM 146 CE1 TYR A 13 -0.930 -9.262 0.829 1.00 0.00 C ATOM 147 CE2 TYR A 13 0.252 -9.641 -1.217 1.00 0.00 C ATOM 148 CZ TYR A 13 -0.158 -10.076 0.026 1.00 0.00 C ATOM 149 OH TYR A 13 0.205 -11.327 0.468 1.00 0.00 O ATOM 0 H TYR A 13 -2.209 -7.267 -3.540 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.416 -6.250 -1.049 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.607 -5.861 -2.144 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.175 -5.458 -0.536 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.898 -7.372 1.012 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.210 -8.047 -2.629 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.249 -9.604 1.802 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.856 -10.280 -1.844 1.00 0.00 H new ATOM 0 HH TYR A 13 0.747 -11.772 -0.217 1.00 0.00 H new ATOM 159 N ARG A 14 -3.447 -3.795 -1.648 1.00 0.00 N ATOM 160 CA ARG A 14 -3.740 -2.439 -2.098 1.00 0.00 C ATOM 161 C ARG A 14 -3.531 -1.434 -0.969 1.00 0.00 C ATOM 162 O ARG A 14 -3.704 -1.759 0.206 1.00 0.00 O ATOM 163 CB ARG A 14 -5.178 -2.350 -2.615 1.00 0.00 C ATOM 164 CG ARG A 14 -5.467 -1.078 -3.394 1.00 0.00 C ATOM 165 CD ARG A 14 -6.953 -0.755 -3.401 1.00 0.00 C ATOM 166 NE ARG A 14 -7.336 0.034 -4.568 1.00 0.00 N ATOM 167 CZ ARG A 14 -7.389 -0.456 -5.802 1.00 0.00 C ATOM 168 NH1 ARG A 14 -7.085 -1.727 -6.027 1.00 0.00 N ATOM 169 NH2 ARG A 14 -7.747 0.325 -6.813 1.00 0.00 N ATOM 0 H ARG A 14 -3.623 -3.958 -0.657 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.054 -2.196 -2.909 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.380 -3.210 -3.253 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.864 -2.412 -1.770 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.915 -0.247 -2.954 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.113 -1.189 -4.419 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.526 -1.682 -3.387 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.209 -0.208 -2.494 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.576 1.015 -4.428 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.810 -2.330 -5.252 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.126 -2.101 -6.975 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.982 1.303 -6.644 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.787 -0.053 -7.760 1.00 0.00 H new ATOM 183 N CYS A 15 -3.157 -0.212 -1.334 1.00 0.00 N ATOM 184 CA CYS A 15 -2.923 0.841 -0.353 1.00 0.00 C ATOM 185 C CYS A 15 -4.214 1.595 -0.046 1.00 0.00 C ATOM 186 O CYS A 15 -4.702 2.371 -0.868 1.00 0.00 O ATOM 187 CB CYS A 15 -1.860 1.815 -0.864 1.00 0.00 C ATOM 188 SG CYS A 15 -1.113 2.849 0.437 1.00 0.00 S ATOM 0 H CYS A 15 -3.010 0.073 -2.302 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.568 0.375 0.566 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.072 1.249 -1.360 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.308 2.464 -1.616 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.494 2.420 1.604 1.00 0.00 H new ATOM 193 N ALA A 16 -4.761 1.361 1.142 1.00 0.00 N ATOM 194 CA ALA A 16 -5.993 2.019 1.558 1.00 0.00 C ATOM 195 C ALA A 16 -5.796 3.526 1.682 1.00 0.00 C ATOM 196 O ALA A 16 -6.756 4.274 1.861 1.00 0.00 O ATOM 197 CB ALA A 16 -6.482 1.439 2.877 1.00 0.00 C ATOM 0 H ALA A 16 -4.370 0.721 1.833 1.00 0.00 H new ATOM 0 HA ALA A 16 -6.748 1.839 0.792 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -7.403 1.940 3.176 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.671 0.372 2.757 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.722 1.589 3.644 1.00 0.00 H new ATOM 203 N GLU A 17 -4.544 3.964 1.587 1.00 0.00 N ATOM 204 CA GLU A 17 -4.222 5.382 1.690 1.00 0.00 C ATOM 205 C GLU A 17 -4.420 6.085 0.350 1.00 0.00 C ATOM 206 O GLU A 17 -5.274 6.962 0.216 1.00 0.00 O ATOM 207 CB GLU A 17 -2.779 5.567 2.167 1.00 0.00 C ATOM 208 CG GLU A 17 -2.537 5.069 3.582 1.00 0.00 C ATOM 209 CD GLU A 17 -2.865 3.598 3.747 1.00 0.00 C ATOM 210 OE1 GLU A 17 -2.120 2.760 3.197 1.00 0.00 O ATOM 211 OE2 GLU A 17 -3.865 3.285 4.425 1.00 0.00 O ATOM 0 H GLU A 17 -3.737 3.358 1.439 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.899 5.829 2.418 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.110 5.041 1.486 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.520 6.625 2.114 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.494 5.237 3.849 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.141 5.652 4.277 1.00 0.00 H new ATOM 218 N CYS A 18 -3.625 5.693 -0.640 1.00 0.00 N ATOM 219 CA CYS A 18 -3.711 6.284 -1.970 1.00 0.00 C ATOM 220 C CYS A 18 -4.579 5.430 -2.889 1.00 0.00 C ATOM 221 O CYS A 18 -5.472 5.938 -3.566 1.00 0.00 O ATOM 222 CB CYS A 18 -2.313 6.442 -2.572 1.00 0.00 C ATOM 223 SG CYS A 18 -1.322 4.913 -2.562 1.00 0.00 S ATOM 0 H CYS A 18 -2.914 4.968 -0.546 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.171 7.267 -1.875 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.409 6.793 -3.599 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.776 7.214 -2.020 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.312 4.410 -1.363 1.00 0.00 H new ATOM 228 N GLY A 19 -4.309 4.128 -2.908 1.00 0.00 N ATOM 229 CA GLY A 19 -5.074 3.224 -3.747 1.00 0.00 C ATOM 230 C GLY A 19 -4.210 2.512 -4.770 1.00 0.00 C ATOM 231 O GLY A 19 -4.681 2.151 -5.849 1.00 0.00 O ATOM 0 H GLY A 19 -3.574 3.683 -2.357 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.573 2.485 -3.120 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.855 3.784 -4.262 1.00 0.00 H new ATOM 235 N LYS A 20 -2.941 2.310 -4.432 1.00 0.00 N ATOM 236 CA LYS A 20 -2.008 1.637 -5.328 1.00 0.00 C ATOM 237 C LYS A 20 -2.186 0.124 -5.262 1.00 0.00 C ATOM 238 O LYS A 20 -2.895 -0.390 -4.398 1.00 0.00 O ATOM 239 CB LYS A 20 -0.567 2.009 -4.970 1.00 0.00 C ATOM 240 CG LYS A 20 -0.054 3.234 -5.707 1.00 0.00 C ATOM 241 CD LYS A 20 1.453 3.377 -5.569 1.00 0.00 C ATOM 242 CE LYS A 20 2.188 2.591 -6.643 1.00 0.00 C ATOM 243 NZ LYS A 20 2.128 3.271 -7.967 1.00 0.00 N ATOM 0 H LYS A 20 -2.535 2.603 -3.543 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.219 1.965 -6.346 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.503 2.188 -3.897 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.084 1.163 -5.192 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.319 3.162 -6.762 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.543 4.126 -5.316 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.727 4.430 -5.635 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.764 3.028 -4.584 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.229 2.460 -6.349 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.753 1.595 -6.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.776 2.799 -8.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.158 3.223 -8.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.408 4.267 -7.859 1.00 0.00 H new ATOM 257 N ALA A 21 -1.535 -0.584 -6.179 1.00 0.00 N ATOM 258 CA ALA A 21 -1.618 -2.039 -6.222 1.00 0.00 C ATOM 259 C ALA A 21 -0.253 -2.675 -5.982 1.00 0.00 C ATOM 260 O ALA A 21 0.770 -2.162 -6.437 1.00 0.00 O ATOM 261 CB ALA A 21 -2.188 -2.496 -7.557 1.00 0.00 C ATOM 0 H ALA A 21 -0.944 -0.174 -6.902 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.286 -2.363 -5.424 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.244 -3.584 -7.575 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.186 -2.079 -7.688 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.542 -2.153 -8.365 1.00 0.00 H new ATOM 267 N PHE A 22 -0.244 -3.793 -5.264 1.00 0.00 N ATOM 268 CA PHE A 22 0.996 -4.498 -4.962 1.00 0.00 C ATOM 269 C PHE A 22 0.789 -6.008 -5.009 1.00 0.00 C ATOM 270 O PHE A 22 -0.200 -6.528 -4.489 1.00 0.00 O ATOM 271 CB PHE A 22 1.520 -4.085 -3.585 1.00 0.00 C ATOM 272 CG PHE A 22 1.885 -2.631 -3.493 1.00 0.00 C ATOM 273 CD1 PHE A 22 0.911 -1.672 -3.264 1.00 0.00 C ATOM 274 CD2 PHE A 22 3.201 -2.224 -3.635 1.00 0.00 C ATOM 275 CE1 PHE A 22 1.245 -0.334 -3.179 1.00 0.00 C ATOM 276 CE2 PHE A 22 3.541 -0.886 -3.551 1.00 0.00 C ATOM 277 CZ PHE A 22 2.561 0.060 -3.322 1.00 0.00 C ATOM 0 H PHE A 22 -1.082 -4.230 -4.880 1.00 0.00 H new ATOM 0 HA PHE A 22 1.732 -4.227 -5.719 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.762 -4.309 -2.835 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.396 -4.687 -3.343 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.120 -1.974 -3.151 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.971 -2.960 -3.813 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.477 0.404 -3.001 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.571 -0.581 -3.664 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.823 1.106 -3.255 1.00 0.00 H new ATOM 287 N THR A 23 1.727 -6.710 -5.636 1.00 0.00 N ATOM 288 CA THR A 23 1.648 -8.161 -5.753 1.00 0.00 C ATOM 289 C THR A 23 2.012 -8.839 -4.438 1.00 0.00 C ATOM 290 O THR A 23 1.439 -9.868 -4.080 1.00 0.00 O ATOM 291 CB THR A 23 2.577 -8.687 -6.863 1.00 0.00 C ATOM 292 OG1 THR A 23 3.932 -8.320 -6.582 1.00 0.00 O ATOM 293 CG2 THR A 23 2.168 -8.133 -8.220 1.00 0.00 C ATOM 0 H THR A 23 2.552 -6.297 -6.071 1.00 0.00 H new ATOM 0 HA THR A 23 0.616 -8.401 -6.009 1.00 0.00 H new ATOM 0 HB THR A 23 2.493 -9.773 -6.892 1.00 0.00 H new ATOM 0 HG1 THR A 23 4.308 -8.939 -5.922 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.839 -8.519 -8.988 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.146 -8.438 -8.445 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.226 -7.045 -8.201 1.00 0.00 H new ATOM 301 N ASP A 24 2.966 -8.256 -3.721 1.00 0.00 N ATOM 302 CA ASP A 24 3.406 -8.803 -2.443 1.00 0.00 C ATOM 303 C ASP A 24 3.105 -7.834 -1.304 1.00 0.00 C ATOM 304 O ASP A 24 2.858 -6.650 -1.533 1.00 0.00 O ATOM 305 CB ASP A 24 4.903 -9.112 -2.484 1.00 0.00 C ATOM 306 CG ASP A 24 5.209 -10.399 -3.225 1.00 0.00 C ATOM 307 OD1 ASP A 24 4.916 -10.469 -4.437 1.00 0.00 O ATOM 308 OD2 ASP A 24 5.740 -11.336 -2.593 1.00 0.00 O ATOM 0 H ASP A 24 3.450 -7.404 -4.003 1.00 0.00 H new ATOM 0 HA ASP A 24 2.857 -9.728 -2.264 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.428 -8.286 -2.964 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.284 -9.183 -1.465 1.00 0.00 H new ATOM 313 N ARG A 25 3.125 -8.345 -0.078 1.00 0.00 N ATOM 314 CA ARG A 25 2.852 -7.526 1.097 1.00 0.00 C ATOM 315 C ARG A 25 4.086 -6.725 1.500 1.00 0.00 C ATOM 316 O ARG A 25 4.013 -5.514 1.706 1.00 0.00 O ATOM 317 CB ARG A 25 2.397 -8.404 2.264 1.00 0.00 C ATOM 318 CG ARG A 25 1.744 -7.625 3.394 1.00 0.00 C ATOM 319 CD ARG A 25 1.219 -8.553 4.479 1.00 0.00 C ATOM 320 NE ARG A 25 0.230 -9.495 3.962 1.00 0.00 N ATOM 321 CZ ARG A 25 -0.669 -10.107 4.724 1.00 0.00 C ATOM 322 NH1 ARG A 25 -0.705 -9.877 6.029 1.00 0.00 N ATOM 323 NH2 ARG A 25 -1.537 -10.952 4.180 1.00 0.00 N ATOM 0 H ARG A 25 3.328 -9.323 0.128 1.00 0.00 H new ATOM 0 HA ARG A 25 2.054 -6.828 0.844 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.693 -9.149 1.894 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.257 -8.946 2.657 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.467 -6.932 3.825 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.924 -7.026 2.998 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.050 -9.105 4.918 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.773 -7.961 5.278 1.00 0.00 H new ATOM 0 HE ARG A 25 0.230 -9.694 2.962 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.041 -9.228 6.451 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.397 -10.349 6.611 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.513 -11.131 3.176 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.227 -11.422 4.766 1.00 0.00 H new ATOM 337 N SER A 26 5.220 -7.410 1.610 1.00 0.00 N ATOM 338 CA SER A 26 6.470 -6.764 1.993 1.00 0.00 C ATOM 339 C SER A 26 6.619 -5.414 1.296 1.00 0.00 C ATOM 340 O SER A 26 6.980 -4.418 1.921 1.00 0.00 O ATOM 341 CB SER A 26 7.659 -7.662 1.648 1.00 0.00 C ATOM 342 OG SER A 26 7.756 -8.749 2.553 1.00 0.00 O ATOM 0 H SER A 26 5.299 -8.413 1.439 1.00 0.00 H new ATOM 0 HA SER A 26 6.450 -6.598 3.070 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.551 -8.040 0.631 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.579 -7.079 1.675 1.00 0.00 H new ATOM 0 HG SER A 26 8.523 -9.309 2.310 1.00 0.00 H new ATOM 348 N ASN A 27 6.338 -5.392 -0.002 1.00 0.00 N ATOM 349 CA ASN A 27 6.441 -4.165 -0.785 1.00 0.00 C ATOM 350 C ASN A 27 5.417 -3.134 -0.319 1.00 0.00 C ATOM 351 O ASN A 27 5.760 -1.983 -0.045 1.00 0.00 O ATOM 352 CB ASN A 27 6.237 -4.466 -2.272 1.00 0.00 C ATOM 353 CG ASN A 27 7.414 -5.205 -2.879 1.00 0.00 C ATOM 354 OD1 ASN A 27 7.453 -6.435 -2.885 1.00 0.00 O ATOM 355 ND2 ASN A 27 8.382 -4.455 -3.393 1.00 0.00 N ATOM 0 H ASN A 27 6.037 -6.209 -0.534 1.00 0.00 H new ATOM 0 HA ASN A 27 7.439 -3.752 -0.637 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.333 -5.062 -2.399 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.081 -3.532 -2.811 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.199 -4.896 -3.815 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.308 -3.438 -3.366 1.00 0.00 H new ATOM 362 N LEU A 28 4.161 -3.555 -0.229 1.00 0.00 N ATOM 363 CA LEU A 28 3.086 -2.669 0.205 1.00 0.00 C ATOM 364 C LEU A 28 3.460 -1.955 1.500 1.00 0.00 C ATOM 365 O LEU A 28 3.456 -0.725 1.566 1.00 0.00 O ATOM 366 CB LEU A 28 1.793 -3.462 0.401 1.00 0.00 C ATOM 367 CG LEU A 28 0.615 -2.689 0.995 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.193 -1.562 0.065 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.554 -3.624 1.267 1.00 0.00 C ATOM 0 H LEU A 28 3.861 -4.504 -0.451 1.00 0.00 H new ATOM 0 HA LEU A 28 2.930 -1.919 -0.570 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.487 -3.865 -0.565 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.007 -4.313 1.048 1.00 0.00 H new ATOM 0 HG LEU A 28 0.933 -2.252 1.942 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.646 -1.023 0.504 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.029 -0.877 -0.079 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.106 -1.977 -0.897 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.383 -3.056 1.689 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.871 -4.090 0.334 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.246 -4.396 1.972 1.00 0.00 H new ATOM 381 N PHE A 29 3.783 -2.733 2.527 1.00 0.00 N ATOM 382 CA PHE A 29 4.160 -2.175 3.820 1.00 0.00 C ATOM 383 C PHE A 29 5.254 -1.123 3.660 1.00 0.00 C ATOM 384 O PHE A 29 5.166 -0.029 4.219 1.00 0.00 O ATOM 385 CB PHE A 29 4.639 -3.285 4.759 1.00 0.00 C ATOM 386 CG PHE A 29 3.530 -3.922 5.547 1.00 0.00 C ATOM 387 CD1 PHE A 29 2.617 -3.143 6.239 1.00 0.00 C ATOM 388 CD2 PHE A 29 3.402 -5.301 5.597 1.00 0.00 C ATOM 389 CE1 PHE A 29 1.596 -3.726 6.965 1.00 0.00 C ATOM 390 CE2 PHE A 29 2.383 -5.890 6.321 1.00 0.00 C ATOM 391 CZ PHE A 29 1.479 -5.102 7.007 1.00 0.00 C ATOM 0 H PHE A 29 3.791 -3.752 2.489 1.00 0.00 H new ATOM 0 HA PHE A 29 3.280 -1.698 4.252 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.145 -4.052 4.173 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.375 -2.874 5.450 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.704 -2.067 6.211 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.107 -5.922 5.064 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.890 -3.107 7.499 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.293 -6.966 6.351 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.683 -5.561 7.575 1.00 0.00 H new ATOM 401 N THR A 30 6.285 -1.461 2.893 1.00 0.00 N ATOM 402 CA THR A 30 7.397 -0.548 2.660 1.00 0.00 C ATOM 403 C THR A 30 6.922 0.735 1.988 1.00 0.00 C ATOM 404 O THR A 30 7.513 1.800 2.173 1.00 0.00 O ATOM 405 CB THR A 30 8.485 -1.200 1.786 1.00 0.00 C ATOM 406 OG1 THR A 30 9.001 -2.367 2.435 1.00 0.00 O ATOM 407 CG2 THR A 30 9.619 -0.222 1.515 1.00 0.00 C ATOM 0 H THR A 30 6.373 -2.361 2.422 1.00 0.00 H new ATOM 0 HA THR A 30 7.820 -0.309 3.636 1.00 0.00 H new ATOM 0 HB THR A 30 8.034 -1.483 0.835 1.00 0.00 H new ATOM 0 HG1 THR A 30 8.384 -3.117 2.299 1.00 0.00 H new ATOM 0 HG21 THR A 30 10.375 -0.704 0.896 1.00 0.00 H new ATOM 0 HG22 THR A 30 9.229 0.653 0.995 1.00 0.00 H new ATOM 0 HG23 THR A 30 10.066 0.087 2.460 1.00 0.00 H new ATOM 415 N HIS A 31 5.852 0.628 1.207 1.00 0.00 N ATOM 416 CA HIS A 31 5.297 1.782 0.508 1.00 0.00 C ATOM 417 C HIS A 31 4.443 2.628 1.448 1.00 0.00 C ATOM 418 O HIS A 31 4.596 3.847 1.511 1.00 0.00 O ATOM 419 CB HIS A 31 4.461 1.327 -0.688 1.00 0.00 C ATOM 420 CG HIS A 31 3.446 2.336 -1.129 1.00 0.00 C ATOM 421 ND1 HIS A 31 3.698 3.283 -2.099 1.00 0.00 N ATOM 422 CD2 HIS A 31 2.170 2.542 -0.726 1.00 0.00 C ATOM 423 CE1 HIS A 31 2.622 4.029 -2.273 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.680 3.600 -1.453 1.00 0.00 N ATOM 0 H HIS A 31 5.352 -0.246 1.042 1.00 0.00 H new ATOM 0 HA HIS A 31 6.126 2.392 0.151 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.126 1.105 -1.522 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.951 0.399 -0.432 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.637 1.980 0.026 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.528 4.850 -2.968 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.741 3.991 -1.372 1.00 0.00 H new ATOM 432 N GLN A 32 3.545 1.972 2.176 1.00 0.00 N ATOM 433 CA GLN A 32 2.667 2.664 3.111 1.00 0.00 C ATOM 434 C GLN A 32 3.455 3.645 3.973 1.00 0.00 C ATOM 435 O GLN A 32 2.888 4.570 4.556 1.00 0.00 O ATOM 436 CB GLN A 32 1.938 1.656 4.001 1.00 0.00 C ATOM 437 CG GLN A 32 0.791 0.944 3.300 1.00 0.00 C ATOM 438 CD GLN A 32 0.177 -0.150 4.151 1.00 0.00 C ATOM 439 OE1 GLN A 32 0.862 -0.789 4.951 1.00 0.00 O ATOM 440 NE2 GLN A 32 -1.122 -0.371 3.984 1.00 0.00 N ATOM 0 H GLN A 32 3.407 0.962 2.136 1.00 0.00 H new ATOM 0 HA GLN A 32 1.932 3.225 2.533 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.653 0.914 4.356 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.552 2.172 4.880 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.022 1.671 3.039 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.152 0.513 2.366 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.651 0.182 3.310 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.591 -1.094 4.530 1.00 0.00 H new ATOM 449 N LYS A 33 4.764 3.437 4.051 1.00 0.00 N ATOM 450 CA LYS A 33 5.632 4.302 4.841 1.00 0.00 C ATOM 451 C LYS A 33 5.437 5.765 4.456 1.00 0.00 C ATOM 452 O LYS A 33 5.425 6.647 5.316 1.00 0.00 O ATOM 453 CB LYS A 33 7.097 3.904 4.649 1.00 0.00 C ATOM 454 CG LYS A 33 7.456 2.577 5.295 1.00 0.00 C ATOM 455 CD LYS A 33 8.916 2.539 5.716 1.00 0.00 C ATOM 456 CE LYS A 33 9.260 1.234 6.417 1.00 0.00 C ATOM 457 NZ LYS A 33 10.731 1.045 6.546 1.00 0.00 N ATOM 0 H LYS A 33 5.248 2.675 3.576 1.00 0.00 H new ATOM 0 HA LYS A 33 5.365 4.181 5.891 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.313 3.849 3.582 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.734 4.685 5.064 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.821 2.411 6.165 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.257 1.765 4.596 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.552 2.661 4.839 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.126 3.377 6.381 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.804 1.222 7.407 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.834 0.399 5.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 10.924 0.144 7.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.163 1.031 5.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.134 1.828 7.099 1.00 0.00 H new ATOM 471 N ILE A 34 5.284 6.016 3.160 1.00 0.00 N ATOM 472 CA ILE A 34 5.087 7.372 2.663 1.00 0.00 C ATOM 473 C ILE A 34 3.828 7.997 3.254 1.00 0.00 C ATOM 474 O ILE A 34 3.583 9.193 3.096 1.00 0.00 O ATOM 475 CB ILE A 34 4.988 7.400 1.127 1.00 0.00 C ATOM 476 CG1 ILE A 34 3.698 6.717 0.665 1.00 0.00 C ATOM 477 CG2 ILE A 34 6.202 6.726 0.505 1.00 0.00 C ATOM 478 CD1 ILE A 34 3.144 7.281 -0.624 1.00 0.00 C ATOM 0 H ILE A 34 5.293 5.298 2.435 1.00 0.00 H new ATOM 0 HA ILE A 34 5.957 7.951 2.973 1.00 0.00 H new ATOM 0 HB ILE A 34 4.966 8.439 0.798 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.887 5.652 0.534 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.945 6.813 1.447 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.117 6.754 -0.581 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.107 7.251 0.812 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.253 5.689 0.838 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.230 6.750 -0.891 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.923 8.340 -0.492 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.879 7.160 -1.420 1.00 0.00 H new ATOM 490 N HIS A 35 3.034 7.180 3.939 1.00 0.00 N ATOM 491 CA HIS A 35 1.801 7.653 4.557 1.00 0.00 C ATOM 492 C HIS A 35 1.904 7.610 6.079 1.00 0.00 C ATOM 493 O HIS A 35 1.176 8.312 6.782 1.00 0.00 O ATOM 494 CB HIS A 35 0.615 6.808 4.090 1.00 0.00 C ATOM 495 CG HIS A 35 0.442 6.788 2.603 1.00 0.00 C ATOM 496 ND1 HIS A 35 0.208 7.923 1.856 1.00 0.00 N ATOM 497 CD2 HIS A 35 0.474 5.760 1.722 1.00 0.00 C ATOM 498 CE1 HIS A 35 0.101 7.595 0.581 1.00 0.00 C ATOM 499 NE2 HIS A 35 0.258 6.288 0.473 1.00 0.00 N ATOM 0 H HIS A 35 3.223 6.188 4.080 1.00 0.00 H new ATOM 0 HA HIS A 35 1.644 8.687 4.251 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.745 5.786 4.446 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.297 7.192 4.548 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.639 4.719 1.958 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.083 8.279 -0.234 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.224 5.757 -0.397 1.00 0.00 H new