USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=10 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 40:sc= -0.863 USER MOD Set 1.2: A 18 CYS SG : rot -54:sc= -0.316 USER MOD Set 1.3: A 31 HIS :FLIP no HE2:sc= -0.941 X(o=-5.5,f=-5.2) USER MOD Set 1.4: A 35 HIS :FLIP no HD1:sc= -3.03 F(o=-6.1!,f=-5.2) USER MOD Set 2.1: A 11 LYS NZ :NH3+ 168:sc= 0.0742 (180deg=0) USER MOD Set 2.2: A 23 THR OG1 : rot 171:sc= 0.0701 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 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.541 K(o=-0.54,f=-1.7) USER MOD Single : A 30 THR OG1 : rot 64:sc= 1.22 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 33 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.278) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -3.860 -6.985 -8.678 1.00 0.00 N ATOM 103 CA LYS A 11 -3.006 -7.279 -7.533 1.00 0.00 C ATOM 104 C LYS A 11 -3.841 -7.537 -6.283 1.00 0.00 C ATOM 105 O LYS A 11 -4.831 -6.855 -6.017 1.00 0.00 O ATOM 106 CB LYS A 11 -2.038 -6.121 -7.282 1.00 0.00 C ATOM 107 CG LYS A 11 -0.784 -6.181 -8.137 1.00 0.00 C ATOM 108 CD LYS A 11 -0.994 -5.508 -9.483 1.00 0.00 C ATOM 109 CE LYS A 11 0.330 -5.219 -10.175 1.00 0.00 C ATOM 110 NZ LYS A 11 0.922 -6.447 -10.773 1.00 0.00 N ATOM 0 HA LYS A 11 -2.435 -8.180 -7.759 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.553 -5.180 -7.473 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.751 -6.120 -6.230 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.039 -5.697 -7.612 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.496 -7.221 -8.290 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.606 -6.147 -10.119 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.544 -4.577 -9.344 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.177 -4.473 -10.955 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.029 -4.791 -9.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.707 -6.183 -11.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.278 -7.065 -10.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.195 -6.952 -11.319 1.00 0.00 H new ATOM 124 N PRO A 12 -3.434 -8.543 -5.496 1.00 0.00 N ATOM 125 CA PRO A 12 -4.130 -8.913 -4.259 1.00 0.00 C ATOM 126 C PRO A 12 -3.967 -7.862 -3.166 1.00 0.00 C ATOM 127 O PRO A 12 -4.863 -7.662 -2.346 1.00 0.00 O ATOM 128 CB PRO A 12 -3.452 -10.222 -3.848 1.00 0.00 C ATOM 129 CG PRO A 12 -2.097 -10.156 -4.463 1.00 0.00 C ATOM 130 CD PRO A 12 -2.263 -9.399 -5.751 1.00 0.00 C ATOM 0 HA PRO A 12 -5.206 -9.003 -4.408 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.391 -10.312 -2.764 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.009 -11.087 -4.209 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.393 -9.651 -3.802 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.702 -11.155 -4.646 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.378 -8.809 -5.987 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.432 -10.071 -6.593 1.00 0.00 H new ATOM 138 N TYR A 13 -2.820 -7.193 -3.162 1.00 0.00 N ATOM 139 CA TYR A 13 -2.539 -6.164 -2.168 1.00 0.00 C ATOM 140 C TYR A 13 -2.881 -4.778 -2.707 1.00 0.00 C ATOM 141 O TYR A 13 -2.680 -4.492 -3.887 1.00 0.00 O ATOM 142 CB TYR A 13 -1.067 -6.213 -1.754 1.00 0.00 C ATOM 143 CG TYR A 13 -0.599 -7.591 -1.344 1.00 0.00 C ATOM 144 CD1 TYR A 13 -0.750 -8.037 -0.037 1.00 0.00 C ATOM 145 CD2 TYR A 13 -0.005 -8.447 -2.263 1.00 0.00 C ATOM 146 CE1 TYR A 13 -0.323 -9.295 0.343 1.00 0.00 C ATOM 147 CE2 TYR A 13 0.423 -9.707 -1.893 1.00 0.00 C ATOM 148 CZ TYR A 13 0.262 -10.126 -0.589 1.00 0.00 C ATOM 149 OH TYR A 13 0.689 -11.380 -0.216 1.00 0.00 O ATOM 0 H TYR A 13 -2.069 -7.345 -3.836 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.162 -6.359 -1.295 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.453 -5.862 -2.583 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.908 -5.523 -0.925 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.209 -7.389 0.695 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.124 -8.121 -3.285 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.447 -9.625 1.364 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.881 -10.360 -2.621 1.00 0.00 H new ATOM 0 HH TYR A 13 1.077 -11.837 -0.991 1.00 0.00 H new ATOM 159 N ARG A 14 -3.400 -3.922 -1.833 1.00 0.00 N ATOM 160 CA ARG A 14 -3.772 -2.566 -2.219 1.00 0.00 C ATOM 161 C ARG A 14 -3.532 -1.589 -1.072 1.00 0.00 C ATOM 162 O ARG A 14 -3.665 -1.945 0.099 1.00 0.00 O ATOM 163 CB ARG A 14 -5.240 -2.519 -2.646 1.00 0.00 C ATOM 164 CG ARG A 14 -5.626 -1.234 -3.360 1.00 0.00 C ATOM 165 CD ARG A 14 -7.095 -0.901 -3.154 1.00 0.00 C ATOM 166 NE ARG A 14 -7.523 0.224 -3.980 1.00 0.00 N ATOM 167 CZ ARG A 14 -7.907 0.103 -5.246 1.00 0.00 C ATOM 168 NH1 ARG A 14 -7.917 -1.089 -5.827 1.00 0.00 N ATOM 169 NH2 ARG A 14 -8.282 1.174 -5.932 1.00 0.00 N ATOM 0 H ARG A 14 -3.573 -4.143 -0.852 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.147 -2.270 -3.061 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.446 -3.365 -3.302 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.870 -2.638 -1.764 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.011 -0.413 -2.992 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.420 -1.333 -4.426 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.701 -1.775 -3.390 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.270 -0.667 -2.104 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.527 1.154 -3.562 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.630 -1.915 -5.302 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.212 -1.180 -6.799 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.276 2.092 -5.488 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.577 1.080 -6.904 1.00 0.00 H new ATOM 183 N CYS A 15 -3.178 -0.356 -1.417 1.00 0.00 N ATOM 184 CA CYS A 15 -2.919 0.674 -0.418 1.00 0.00 C ATOM 185 C CYS A 15 -4.162 1.526 -0.180 1.00 0.00 C ATOM 186 O CYS A 15 -4.300 2.611 -0.744 1.00 0.00 O ATOM 187 CB CYS A 15 -1.755 1.562 -0.860 1.00 0.00 C ATOM 188 SG CYS A 15 -0.968 2.489 0.497 1.00 0.00 S ATOM 0 H CYS A 15 -3.064 -0.045 -2.382 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.655 0.180 0.517 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.002 0.941 -1.345 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.115 2.269 -1.607 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.883 1.730 1.549 1.00 0.00 H new ATOM 193 N ALA A 16 -5.063 1.028 0.660 1.00 0.00 N ATOM 194 CA ALA A 16 -6.293 1.744 0.975 1.00 0.00 C ATOM 195 C ALA A 16 -6.013 3.216 1.260 1.00 0.00 C ATOM 196 O ALA A 16 -6.897 4.061 1.123 1.00 0.00 O ATOM 197 CB ALA A 16 -6.991 1.098 2.163 1.00 0.00 C ATOM 0 H ALA A 16 -4.964 0.131 1.135 1.00 0.00 H new ATOM 0 HA ALA A 16 -6.950 1.687 0.107 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -7.908 1.643 2.387 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -7.234 0.063 1.924 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.332 1.125 3.031 1.00 0.00 H new ATOM 203 N GLU A 17 -4.780 3.513 1.656 1.00 0.00 N ATOM 204 CA GLU A 17 -4.386 4.884 1.961 1.00 0.00 C ATOM 205 C GLU A 17 -4.550 5.782 0.739 1.00 0.00 C ATOM 206 O GLU A 17 -5.308 6.752 0.764 1.00 0.00 O ATOM 207 CB GLU A 17 -2.936 4.925 2.447 1.00 0.00 C ATOM 208 CG GLU A 17 -2.728 4.263 3.799 1.00 0.00 C ATOM 209 CD GLU A 17 -3.540 4.917 4.900 1.00 0.00 C ATOM 210 OE1 GLU A 17 -3.900 6.103 4.748 1.00 0.00 O ATOM 211 OE2 GLU A 17 -3.815 4.242 5.914 1.00 0.00 O ATOM 0 H GLU A 17 -4.037 2.824 1.773 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.038 5.255 2.752 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.301 4.434 1.710 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.611 5.964 2.507 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.000 3.210 3.729 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.670 4.303 4.060 1.00 0.00 H new ATOM 218 N CYS A 18 -3.834 5.452 -0.331 1.00 0.00 N ATOM 219 CA CYS A 18 -3.898 6.228 -1.564 1.00 0.00 C ATOM 220 C CYS A 18 -4.700 5.488 -2.631 1.00 0.00 C ATOM 221 O CYS A 18 -5.478 6.093 -3.368 1.00 0.00 O ATOM 222 CB CYS A 18 -2.488 6.519 -2.081 1.00 0.00 C ATOM 223 SG CYS A 18 -1.461 5.034 -2.317 1.00 0.00 S ATOM 0 H CYS A 18 -3.202 4.652 -0.369 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.400 7.171 -1.346 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.563 7.050 -3.030 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.986 7.187 -1.381 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.434 4.346 -1.215 1.00 0.00 H new ATOM 228 N GLY A 19 -4.505 4.175 -2.707 1.00 0.00 N ATOM 229 CA GLY A 19 -5.217 3.375 -3.686 1.00 0.00 C ATOM 230 C GLY A 19 -4.290 2.760 -4.716 1.00 0.00 C ATOM 231 O GLY A 19 -4.584 2.771 -5.912 1.00 0.00 O ATOM 0 H GLY A 19 -3.867 3.651 -2.108 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.764 2.583 -3.175 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.955 3.997 -4.192 1.00 0.00 H new ATOM 235 N LYS A 20 -3.166 2.224 -4.254 1.00 0.00 N ATOM 236 CA LYS A 20 -2.192 1.602 -5.143 1.00 0.00 C ATOM 237 C LYS A 20 -2.319 0.083 -5.111 1.00 0.00 C ATOM 238 O LYS A 20 -3.067 -0.470 -4.307 1.00 0.00 O ATOM 239 CB LYS A 20 -0.773 2.015 -4.747 1.00 0.00 C ATOM 240 CG LYS A 20 0.279 1.643 -5.778 1.00 0.00 C ATOM 241 CD LYS A 20 1.549 2.458 -5.598 1.00 0.00 C ATOM 242 CE LYS A 20 2.659 1.971 -6.517 1.00 0.00 C ATOM 243 NZ LYS A 20 3.931 2.711 -6.290 1.00 0.00 N ATOM 0 H LYS A 20 -2.907 2.208 -3.268 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.393 1.944 -6.158 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.748 3.093 -4.588 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.519 1.547 -3.796 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.512 0.581 -5.695 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.119 1.804 -6.780 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.341 3.508 -5.802 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.879 2.394 -4.561 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.824 0.906 -6.354 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.350 2.090 -7.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.663 2.350 -6.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.780 3.724 -6.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.240 2.576 -5.306 1.00 0.00 H new ATOM 257 N ALA A 21 -1.580 -0.587 -5.991 1.00 0.00 N ATOM 258 CA ALA A 21 -1.608 -2.042 -6.061 1.00 0.00 C ATOM 259 C ALA A 21 -0.214 -2.628 -5.865 1.00 0.00 C ATOM 260 O ALA A 21 0.786 -2.014 -6.238 1.00 0.00 O ATOM 261 CB ALA A 21 -2.191 -2.496 -7.391 1.00 0.00 C ATOM 0 H ALA A 21 -0.955 -0.144 -6.665 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.244 -2.407 -5.255 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.206 -3.585 -7.429 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.208 -2.116 -7.491 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.578 -2.113 -8.207 1.00 0.00 H new ATOM 267 N PHE A 22 -0.154 -3.817 -5.276 1.00 0.00 N ATOM 268 CA PHE A 22 1.119 -4.485 -5.029 1.00 0.00 C ATOM 269 C PHE A 22 0.965 -6.000 -5.120 1.00 0.00 C ATOM 270 O PHE A 22 -0.102 -6.546 -4.839 1.00 0.00 O ATOM 271 CB PHE A 22 1.663 -4.099 -3.652 1.00 0.00 C ATOM 272 CG PHE A 22 1.938 -2.629 -3.506 1.00 0.00 C ATOM 273 CD1 PHE A 22 0.946 -1.765 -3.073 1.00 0.00 C ATOM 274 CD2 PHE A 22 3.189 -2.113 -3.803 1.00 0.00 C ATOM 275 CE1 PHE A 22 1.197 -0.412 -2.939 1.00 0.00 C ATOM 276 CE2 PHE A 22 3.446 -0.761 -3.671 1.00 0.00 C ATOM 277 CZ PHE A 22 2.449 0.090 -3.238 1.00 0.00 C ATOM 0 H PHE A 22 -0.972 -4.338 -4.961 1.00 0.00 H new ATOM 0 HA PHE A 22 1.824 -4.162 -5.795 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.947 -4.404 -2.889 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.583 -4.653 -3.465 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.034 -2.152 -2.837 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.973 -2.775 -4.142 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.415 0.252 -2.601 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.425 -0.371 -3.906 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.647 1.146 -3.133 1.00 0.00 H new ATOM 287 N THR A 23 2.040 -6.676 -5.517 1.00 0.00 N ATOM 288 CA THR A 23 2.025 -8.127 -5.648 1.00 0.00 C ATOM 289 C THR A 23 2.778 -8.790 -4.500 1.00 0.00 C ATOM 290 O THR A 23 3.316 -9.888 -4.650 1.00 0.00 O ATOM 291 CB THR A 23 2.648 -8.577 -6.983 1.00 0.00 C ATOM 292 OG1 THR A 23 2.119 -7.793 -8.058 1.00 0.00 O ATOM 293 CG2 THR A 23 2.372 -10.051 -7.239 1.00 0.00 C ATOM 0 H THR A 23 2.932 -6.241 -5.753 1.00 0.00 H new ATOM 0 HA THR A 23 0.980 -8.436 -5.621 1.00 0.00 H new ATOM 0 HB THR A 23 3.727 -8.431 -6.924 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.621 -7.982 -8.878 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.821 -10.346 -8.187 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.801 -10.647 -6.433 1.00 0.00 H new ATOM 0 HG23 THR A 23 1.296 -10.218 -7.280 1.00 0.00 H new ATOM 301 N ASP A 24 2.812 -8.118 -3.354 1.00 0.00 N ATOM 302 CA ASP A 24 3.498 -8.644 -2.180 1.00 0.00 C ATOM 303 C ASP A 24 3.225 -7.774 -0.957 1.00 0.00 C ATOM 304 O ASP A 24 3.262 -6.546 -1.035 1.00 0.00 O ATOM 305 CB ASP A 24 5.003 -8.727 -2.436 1.00 0.00 C ATOM 306 CG ASP A 24 5.742 -9.441 -1.322 1.00 0.00 C ATOM 307 OD1 ASP A 24 5.246 -10.489 -0.858 1.00 0.00 O ATOM 308 OD2 ASP A 24 6.816 -8.952 -0.912 1.00 0.00 O ATOM 0 H ASP A 24 2.373 -7.208 -3.214 1.00 0.00 H new ATOM 0 HA ASP A 24 3.115 -9.646 -1.985 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.180 -9.247 -3.377 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.405 -7.720 -2.548 1.00 0.00 H new ATOM 313 N ARG A 25 2.950 -8.419 0.173 1.00 0.00 N ATOM 314 CA ARG A 25 2.669 -7.704 1.412 1.00 0.00 C ATOM 315 C ARG A 25 3.842 -6.810 1.802 1.00 0.00 C ATOM 316 O ARG A 25 3.667 -5.622 2.073 1.00 0.00 O ATOM 317 CB ARG A 25 2.370 -8.693 2.540 1.00 0.00 C ATOM 318 CG ARG A 25 1.827 -8.036 3.798 1.00 0.00 C ATOM 319 CD ARG A 25 0.324 -7.822 3.710 1.00 0.00 C ATOM 320 NE ARG A 25 -0.308 -7.831 5.026 1.00 0.00 N ATOM 321 CZ ARG A 25 -1.593 -7.559 5.226 1.00 0.00 C ATOM 322 NH1 ARG A 25 -2.378 -7.258 4.201 1.00 0.00 N ATOM 323 NH2 ARG A 25 -2.095 -7.588 6.454 1.00 0.00 N ATOM 0 H ARG A 25 2.916 -9.435 0.255 1.00 0.00 H new ATOM 0 HA ARG A 25 1.794 -7.075 1.249 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.649 -9.429 2.185 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.283 -9.235 2.788 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.057 -8.658 4.663 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.324 -7.078 3.953 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.122 -6.871 3.217 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.118 -8.603 3.090 1.00 0.00 H new ATOM 0 HE ARG A 25 0.268 -8.059 5.836 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.996 -7.235 3.256 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.364 -7.050 4.358 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.494 -7.819 7.245 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.082 -7.379 6.607 1.00 0.00 H new ATOM 337 N SER A 26 5.038 -7.390 1.828 1.00 0.00 N ATOM 338 CA SER A 26 6.240 -6.647 2.190 1.00 0.00 C ATOM 339 C SER A 26 6.358 -5.370 1.364 1.00 0.00 C ATOM 340 O SER A 26 6.688 -4.307 1.888 1.00 0.00 O ATOM 341 CB SER A 26 7.483 -7.516 1.986 1.00 0.00 C ATOM 342 OG SER A 26 7.371 -8.739 2.693 1.00 0.00 O ATOM 0 H SER A 26 5.200 -8.371 1.603 1.00 0.00 H new ATOM 0 HA SER A 26 6.165 -6.373 3.242 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.619 -7.718 0.924 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.368 -6.976 2.324 1.00 0.00 H new ATOM 0 HG SER A 26 8.177 -9.277 2.545 1.00 0.00 H new ATOM 348 N ASN A 27 6.086 -5.483 0.068 1.00 0.00 N ATOM 349 CA ASN A 27 6.162 -4.338 -0.832 1.00 0.00 C ATOM 350 C ASN A 27 5.182 -3.248 -0.410 1.00 0.00 C ATOM 351 O ASN A 27 5.528 -2.067 -0.372 1.00 0.00 O ATOM 352 CB ASN A 27 5.870 -4.773 -2.270 1.00 0.00 C ATOM 353 CG ASN A 27 6.983 -5.621 -2.855 1.00 0.00 C ATOM 354 OD1 ASN A 27 8.004 -5.855 -2.209 1.00 0.00 O ATOM 355 ND2 ASN A 27 6.789 -6.084 -4.084 1.00 0.00 N ATOM 0 H ASN A 27 5.811 -6.356 -0.382 1.00 0.00 H new ATOM 0 HA ASN A 27 7.173 -3.933 -0.780 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.937 -5.336 -2.294 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.725 -3.889 -2.892 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.503 -6.660 -4.531 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.926 -5.864 -4.582 1.00 0.00 H new ATOM 362 N LEU A 28 3.957 -3.653 -0.092 1.00 0.00 N ATOM 363 CA LEU A 28 2.925 -2.711 0.329 1.00 0.00 C ATOM 364 C LEU A 28 3.342 -1.980 1.602 1.00 0.00 C ATOM 365 O LEU A 28 3.450 -0.754 1.619 1.00 0.00 O ATOM 366 CB LEU A 28 1.601 -3.443 0.558 1.00 0.00 C ATOM 367 CG LEU A 28 0.482 -2.621 1.198 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.041 -1.502 0.267 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.696 -3.514 1.558 1.00 0.00 C ATOM 0 H LEU A 28 3.654 -4.627 -0.118 1.00 0.00 H new ATOM 0 HA LEU A 28 2.794 -1.975 -0.464 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.246 -3.818 -0.402 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.793 -4.311 1.188 1.00 0.00 H new ATOM 0 HG LEU A 28 0.865 -2.172 2.114 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.756 -0.928 0.740 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.887 -0.846 0.060 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.324 -1.929 -0.667 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.483 -2.912 2.012 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.079 -3.992 0.656 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.371 -4.279 2.264 1.00 0.00 H new ATOM 381 N PHE A 29 3.576 -2.742 2.665 1.00 0.00 N ATOM 382 CA PHE A 29 3.982 -2.167 3.942 1.00 0.00 C ATOM 383 C PHE A 29 5.140 -1.191 3.756 1.00 0.00 C ATOM 384 O PHE A 29 5.191 -0.140 4.395 1.00 0.00 O ATOM 385 CB PHE A 29 4.386 -3.274 4.919 1.00 0.00 C ATOM 386 CG PHE A 29 3.222 -3.893 5.637 1.00 0.00 C ATOM 387 CD1 PHE A 29 2.192 -4.491 4.928 1.00 0.00 C ATOM 388 CD2 PHE A 29 3.157 -3.878 7.021 1.00 0.00 C ATOM 389 CE1 PHE A 29 1.119 -5.062 5.587 1.00 0.00 C ATOM 390 CE2 PHE A 29 2.086 -4.448 7.685 1.00 0.00 C ATOM 391 CZ PHE A 29 1.067 -5.041 6.967 1.00 0.00 C ATOM 0 H PHE A 29 3.492 -3.758 2.668 1.00 0.00 H new ATOM 0 HA PHE A 29 3.132 -1.621 4.352 1.00 0.00 H new ATOM 0 HB2 PHE A 29 4.921 -4.051 4.374 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.080 -2.864 5.653 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.228 -4.511 3.849 1.00 0.00 H new ATOM 0 HD2 PHE A 29 3.952 -3.416 7.588 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.322 -5.524 5.023 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.047 -4.429 8.764 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.230 -5.488 7.484 1.00 0.00 H new ATOM 401 N THR A 30 6.070 -1.546 2.875 1.00 0.00 N ATOM 402 CA THR A 30 7.228 -0.704 2.604 1.00 0.00 C ATOM 403 C THR A 30 6.809 0.629 1.995 1.00 0.00 C ATOM 404 O THR A 30 7.370 1.676 2.320 1.00 0.00 O ATOM 405 CB THR A 30 8.220 -1.401 1.653 1.00 0.00 C ATOM 406 OG1 THR A 30 8.626 -2.659 2.205 1.00 0.00 O ATOM 407 CG2 THR A 30 9.443 -0.529 1.412 1.00 0.00 C ATOM 0 H THR A 30 6.043 -2.412 2.337 1.00 0.00 H new ATOM 0 HA THR A 30 7.718 -0.525 3.561 1.00 0.00 H new ATOM 0 HB THR A 30 7.719 -1.567 0.699 1.00 0.00 H new ATOM 0 HG1 THR A 30 7.849 -3.252 2.275 1.00 0.00 H new ATOM 0 HG21 THR A 30 10.129 -1.042 0.738 1.00 0.00 H new ATOM 0 HG22 THR A 30 9.134 0.416 0.965 1.00 0.00 H new ATOM 0 HG23 THR A 30 9.944 -0.335 2.360 1.00 0.00 H new ATOM 415 N HIS A 31 5.818 0.584 1.110 1.00 0.00 N ATOM 416 CA HIS A 31 5.322 1.789 0.455 1.00 0.00 C ATOM 417 C HIS A 31 4.546 2.661 1.438 1.00 0.00 C ATOM 418 O HIS A 31 4.782 3.865 1.534 1.00 0.00 O ATOM 419 CB HIS A 31 4.432 1.421 -0.732 1.00 0.00 C ATOM 420 CG HIS A 31 3.420 2.473 -1.070 1.00 0.00 C ATOM 421 ND1 HIS A 31 2.180 2.700 -0.577 1.00 0.00 N flip ATOM 422 CD2 HIS A 31 3.635 3.445 -2.025 1.00 0.00 C flip ATOM 423 CE1 HIS A 31 1.675 3.795 -1.234 1.00 0.00 C flip ATOM 424 NE2 HIS A 31 2.572 4.225 -2.102 1.00 0.00 N flip ATOM 0 H HIS A 31 5.343 -0.274 0.830 1.00 0.00 H new ATOM 0 HA HIS A 31 6.180 2.355 0.093 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.060 1.239 -1.604 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.914 0.488 -0.512 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.709 2.159 0.148 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.532 3.551 -2.617 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.702 4.233 -1.068 1.00 0.00 H new ATOM 432 N GLN A 32 3.620 2.044 2.165 1.00 0.00 N ATOM 433 CA GLN A 32 2.808 2.764 3.138 1.00 0.00 C ATOM 434 C GLN A 32 3.648 3.785 3.899 1.00 0.00 C ATOM 435 O GLN A 32 3.129 4.781 4.403 1.00 0.00 O ATOM 436 CB GLN A 32 2.162 1.785 4.120 1.00 0.00 C ATOM 437 CG GLN A 32 0.800 1.282 3.671 1.00 0.00 C ATOM 438 CD GLN A 32 0.155 0.358 4.685 1.00 0.00 C ATOM 439 OE1 GLN A 32 0.391 0.477 5.888 1.00 0.00 O ATOM 440 NE2 GLN A 32 -0.665 -0.569 4.204 1.00 0.00 N ATOM 0 H GLN A 32 3.414 1.047 2.098 1.00 0.00 H new ATOM 0 HA GLN A 32 2.025 3.295 2.597 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.827 0.933 4.260 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.059 2.272 5.090 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.144 2.134 3.492 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.906 0.756 2.722 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.831 -0.631 3.200 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.129 -1.219 4.839 1.00 0.00 H new ATOM 449 N LYS A 33 4.950 3.531 3.978 1.00 0.00 N ATOM 450 CA LYS A 33 5.864 4.427 4.675 1.00 0.00 C ATOM 451 C LYS A 33 5.682 5.866 4.203 1.00 0.00 C ATOM 452 O LYS A 33 5.639 6.794 5.012 1.00 0.00 O ATOM 453 CB LYS A 33 7.313 3.986 4.453 1.00 0.00 C ATOM 454 CG LYS A 33 7.670 2.692 5.164 1.00 0.00 C ATOM 455 CD LYS A 33 9.084 2.245 4.831 1.00 0.00 C ATOM 456 CE LYS A 33 9.563 1.158 5.780 1.00 0.00 C ATOM 457 NZ LYS A 33 10.629 0.318 5.168 1.00 0.00 N ATOM 0 H LYS A 33 5.396 2.711 3.567 1.00 0.00 H new ATOM 0 HA LYS A 33 5.636 4.381 5.740 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.487 3.863 3.384 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.981 4.776 4.796 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.575 2.829 6.241 1.00 0.00 H new ATOM 0 HG3 LYS A 33 6.964 1.912 4.879 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.118 1.875 3.806 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.759 3.099 4.884 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.941 1.615 6.695 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.721 0.527 6.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 11.137 -0.197 5.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 10.199 -0.363 4.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.296 0.926 4.651 1.00 0.00 H new ATOM 471 N ILE A 34 5.574 6.044 2.891 1.00 0.00 N ATOM 472 CA ILE A 34 5.393 7.370 2.312 1.00 0.00 C ATOM 473 C ILE A 34 4.255 8.118 2.997 1.00 0.00 C ATOM 474 O ILE A 34 4.184 9.346 2.943 1.00 0.00 O ATOM 475 CB ILE A 34 5.104 7.290 0.802 1.00 0.00 C ATOM 476 CG1 ILE A 34 3.741 6.642 0.555 1.00 0.00 C ATOM 477 CG2 ILE A 34 6.203 6.513 0.092 1.00 0.00 C ATOM 478 CD1 ILE A 34 3.061 7.125 -0.707 1.00 0.00 C ATOM 0 H ILE A 34 5.609 5.287 2.208 1.00 0.00 H new ATOM 0 HA ILE A 34 6.326 7.912 2.467 1.00 0.00 H new ATOM 0 HB ILE A 34 5.083 8.302 0.397 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.867 5.561 0.499 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.092 6.844 1.407 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.984 6.465 -0.975 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.159 7.014 0.244 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.254 5.502 0.497 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.100 6.623 -0.817 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.903 8.202 -0.646 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.690 6.899 -1.568 1.00 0.00 H new ATOM 490 N HIS A 35 3.367 7.370 3.644 1.00 0.00 N ATOM 491 CA HIS A 35 2.232 7.963 4.343 1.00 0.00 C ATOM 492 C HIS A 35 2.605 8.321 5.779 1.00 0.00 C ATOM 493 O HIS A 35 2.241 9.385 6.280 1.00 0.00 O ATOM 494 CB HIS A 35 1.044 7.001 4.338 1.00 0.00 C ATOM 495 CG HIS A 35 0.489 6.743 2.971 1.00 0.00 C ATOM 496 ND1 HIS A 35 0.883 5.882 2.003 1.00 0.00 N flip ATOM 497 CD2 HIS A 35 -0.604 7.413 2.463 1.00 0.00 C flip ATOM 498 CE1 HIS A 35 0.030 6.045 0.940 1.00 0.00 C flip ATOM 499 NE2 HIS A 35 -0.859 6.974 1.244 1.00 0.00 N flip ATOM 0 H HIS A 35 3.411 6.352 3.699 1.00 0.00 H new ATOM 0 HA HIS A 35 1.952 8.877 3.820 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.352 6.054 4.781 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.255 7.407 4.971 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.164 8.177 2.981 1.00 0.00 H new ATOM 0 HE1 HIS A 35 0.078 5.502 0.007 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -1.614 7.297 0.640 1.00 0.00 H new