USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 159 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 28 CYS SG : rot 180:sc= 0.0419 USER MOD Set 1.2: A 32 GLN : amide:sc= -0.0941 K(o=-0.052,f=-1.4!) USER MOD Set 2.1: A 24 THR OG1 : rot -101:sc= 0.0235 USER MOD Set 2.2: A 27 GLN : amide:sc= 0.0195 X(o=0.043,f=0) USER MOD Set 3.1: A 15 CYS SG : rot -146:sc= -1.62 USER MOD Set 3.2: A 18 CYS SG : rot 180:sc= 0.186 USER MOD Set 3.3: A 31 HIS : no HD1:sc= -0.634 K(o=-2.1,f=-4.7) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 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 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -2.571 -10.332 -2.741 1.00 0.00 N ATOM 100 CA LYS A 11 -3.446 -9.172 -2.620 1.00 0.00 C ATOM 101 C LYS A 11 -3.792 -8.604 -3.992 1.00 0.00 C ATOM 102 O LYS A 11 -3.102 -8.848 -4.983 1.00 0.00 O ATOM 103 CB LYS A 11 -2.781 -8.093 -1.763 1.00 0.00 C ATOM 104 CG LYS A 11 -3.039 -8.253 -0.274 1.00 0.00 C ATOM 105 CD LYS A 11 -2.013 -7.498 0.554 1.00 0.00 C ATOM 106 CE LYS A 11 -2.196 -7.760 2.041 1.00 0.00 C ATOM 107 NZ LYS A 11 -1.478 -8.988 2.481 1.00 0.00 N ATOM 0 HA LYS A 11 -4.369 -9.494 -2.137 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.706 -8.111 -1.941 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.140 -7.115 -2.082 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.039 -7.890 -0.036 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.013 -9.310 -0.011 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.009 -7.796 0.252 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.101 -6.429 0.358 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.831 -6.903 2.608 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.258 -7.861 2.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.628 -9.131 3.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.843 -9.810 1.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.461 -8.882 2.292 1.00 0.00 H new ATOM 121 N PRO A 12 -4.884 -7.828 -4.055 1.00 0.00 N ATOM 122 CA PRO A 12 -5.344 -7.208 -5.301 1.00 0.00 C ATOM 123 C PRO A 12 -4.409 -6.101 -5.777 1.00 0.00 C ATOM 124 O PRO A 12 -4.355 -5.789 -6.967 1.00 0.00 O ATOM 125 CB PRO A 12 -6.711 -6.630 -4.927 1.00 0.00 C ATOM 126 CG PRO A 12 -6.636 -6.405 -3.456 1.00 0.00 C ATOM 127 CD PRO A 12 -5.753 -7.495 -2.914 1.00 0.00 C ATOM 0 HA PRO A 12 -5.379 -7.923 -6.123 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.907 -5.700 -5.460 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.516 -7.320 -5.182 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.223 -5.421 -3.232 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.627 -6.445 -3.004 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.175 -7.154 -2.055 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.334 -8.357 -2.586 1.00 0.00 H new ATOM 135 N PHE A 13 -3.675 -5.510 -4.841 1.00 0.00 N ATOM 136 CA PHE A 13 -2.743 -4.436 -5.165 1.00 0.00 C ATOM 137 C PHE A 13 -1.507 -4.500 -4.271 1.00 0.00 C ATOM 138 O PHE A 13 -1.590 -4.285 -3.062 1.00 0.00 O ATOM 139 CB PHE A 13 -3.426 -3.075 -5.013 1.00 0.00 C ATOM 140 CG PHE A 13 -4.589 -2.881 -5.943 1.00 0.00 C ATOM 141 CD1 PHE A 13 -5.815 -3.467 -5.672 1.00 0.00 C ATOM 142 CD2 PHE A 13 -4.456 -2.113 -7.089 1.00 0.00 C ATOM 143 CE1 PHE A 13 -6.886 -3.290 -6.528 1.00 0.00 C ATOM 144 CE2 PHE A 13 -5.524 -1.932 -7.947 1.00 0.00 C ATOM 145 CZ PHE A 13 -6.741 -2.521 -7.666 1.00 0.00 C ATOM 0 H PHE A 13 -3.707 -5.756 -3.852 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.428 -4.563 -6.201 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.771 -2.963 -3.985 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.693 -2.288 -5.191 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.935 -4.068 -4.783 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.506 -1.650 -7.314 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.836 -3.753 -6.307 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.407 -1.331 -8.836 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.577 -2.381 -8.335 1.00 0.00 H new ATOM 155 N LYS A 14 -0.362 -4.798 -4.876 1.00 0.00 N ATOM 156 CA LYS A 14 0.892 -4.891 -4.137 1.00 0.00 C ATOM 157 C LYS A 14 1.990 -4.089 -4.828 1.00 0.00 C ATOM 158 O LYS A 14 1.903 -3.797 -6.021 1.00 0.00 O ATOM 159 CB LYS A 14 1.321 -6.354 -4.002 1.00 0.00 C ATOM 160 CG LYS A 14 1.338 -7.107 -5.321 1.00 0.00 C ATOM 161 CD LYS A 14 1.724 -8.564 -5.126 1.00 0.00 C ATOM 162 CE LYS A 14 3.234 -8.746 -5.138 1.00 0.00 C ATOM 163 NZ LYS A 14 3.645 -10.005 -4.457 1.00 0.00 N ATOM 0 H LYS A 14 -0.276 -4.979 -5.876 1.00 0.00 H new ATOM 0 HA LYS A 14 0.732 -4.473 -3.143 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.316 -6.393 -3.558 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.645 -6.860 -3.313 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.354 -7.049 -5.787 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.042 -6.631 -6.004 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.320 -8.925 -4.180 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.277 -9.169 -5.915 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.591 -8.757 -6.168 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.706 -7.896 -4.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.681 -10.093 -4.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.327 -9.984 -3.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.215 -10.818 -4.942 1.00 0.00 H new ATOM 177 N CYS A 15 3.025 -3.738 -4.072 1.00 0.00 N ATOM 178 CA CYS A 15 4.141 -2.971 -4.611 1.00 0.00 C ATOM 179 C CYS A 15 4.959 -3.813 -5.587 1.00 0.00 C ATOM 180 O CYS A 15 4.991 -5.039 -5.487 1.00 0.00 O ATOM 181 CB CYS A 15 5.038 -2.470 -3.477 1.00 0.00 C ATOM 182 SG CYS A 15 6.380 -1.367 -4.023 1.00 0.00 S ATOM 0 H CYS A 15 3.114 -3.973 -3.083 1.00 0.00 H new ATOM 0 HA CYS A 15 3.734 -2.115 -5.149 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.423 -1.943 -2.748 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.473 -3.329 -2.966 1.00 0.00 H new ATOM 0 HG CYS A 15 7.430 -1.562 -3.282 1.00 0.00 H new ATOM 187 N GLU A 16 5.617 -3.146 -6.528 1.00 0.00 N ATOM 188 CA GLU A 16 6.434 -3.833 -7.522 1.00 0.00 C ATOM 189 C GLU A 16 7.887 -3.922 -7.064 1.00 0.00 C ATOM 190 O GLU A 16 8.619 -4.827 -7.462 1.00 0.00 O ATOM 191 CB GLU A 16 6.355 -3.110 -8.868 1.00 0.00 C ATOM 192 CG GLU A 16 7.434 -2.057 -9.058 1.00 0.00 C ATOM 193 CD GLU A 16 7.142 -1.125 -10.218 1.00 0.00 C ATOM 194 OE1 GLU A 16 6.585 -1.595 -11.232 1.00 0.00 O ATOM 195 OE2 GLU A 16 7.471 0.075 -10.111 1.00 0.00 O ATOM 0 H GLU A 16 5.601 -2.131 -6.624 1.00 0.00 H new ATOM 0 HA GLU A 16 6.045 -4.845 -7.638 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.430 -3.844 -9.670 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.377 -2.637 -8.960 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.531 -1.473 -8.143 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.392 -2.550 -9.225 1.00 0.00 H new ATOM 202 N GLU A 17 8.297 -2.974 -6.227 1.00 0.00 N ATOM 203 CA GLU A 17 9.662 -2.944 -5.716 1.00 0.00 C ATOM 204 C GLU A 17 9.900 -4.086 -4.732 1.00 0.00 C ATOM 205 O GLU A 17 10.739 -4.957 -4.964 1.00 0.00 O ATOM 206 CB GLU A 17 9.948 -1.603 -5.038 1.00 0.00 C ATOM 207 CG GLU A 17 10.184 -0.464 -6.016 1.00 0.00 C ATOM 208 CD GLU A 17 11.413 -0.680 -6.877 1.00 0.00 C ATOM 209 OE1 GLU A 17 11.293 -1.343 -7.928 1.00 0.00 O ATOM 210 OE2 GLU A 17 12.495 -0.184 -6.499 1.00 0.00 O ATOM 0 H GLU A 17 7.703 -2.217 -5.889 1.00 0.00 H new ATOM 0 HA GLU A 17 10.341 -3.067 -6.560 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.109 -1.347 -4.391 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.824 -1.709 -4.398 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.310 -0.354 -6.658 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.292 0.469 -5.462 1.00 0.00 H new ATOM 217 N CYS A 18 9.156 -4.074 -3.631 1.00 0.00 N ATOM 218 CA CYS A 18 9.285 -5.106 -2.609 1.00 0.00 C ATOM 219 C CYS A 18 8.142 -6.112 -2.705 1.00 0.00 C ATOM 220 O CYS A 18 8.368 -7.319 -2.789 1.00 0.00 O ATOM 221 CB CYS A 18 9.307 -4.474 -1.216 1.00 0.00 C ATOM 222 SG CYS A 18 7.981 -3.258 -0.930 1.00 0.00 S ATOM 0 H CYS A 18 8.457 -3.361 -3.424 1.00 0.00 H new ATOM 0 HA CYS A 18 10.225 -5.633 -2.776 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.228 -5.264 -0.469 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.270 -3.987 -1.065 1.00 0.00 H new ATOM 0 HG CYS A 18 8.082 -2.781 0.275 1.00 0.00 H new ATOM 227 N GLY A 19 6.912 -5.606 -2.693 1.00 0.00 N ATOM 228 CA GLY A 19 5.752 -6.473 -2.780 1.00 0.00 C ATOM 229 C GLY A 19 4.776 -6.251 -1.642 1.00 0.00 C ATOM 230 O GLY A 19 3.944 -7.111 -1.350 1.00 0.00 O ATOM 0 H GLY A 19 6.699 -4.611 -2.625 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.244 -6.301 -3.729 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.078 -7.513 -2.777 1.00 0.00 H new ATOM 234 N LYS A 20 4.878 -5.095 -0.994 1.00 0.00 N ATOM 235 CA LYS A 20 3.998 -4.762 0.120 1.00 0.00 C ATOM 236 C LYS A 20 2.550 -5.113 -0.207 1.00 0.00 C ATOM 237 O LYS A 20 2.178 -5.233 -1.373 1.00 0.00 O ATOM 238 CB LYS A 20 4.109 -3.273 0.456 1.00 0.00 C ATOM 239 CG LYS A 20 3.873 -2.962 1.924 1.00 0.00 C ATOM 240 CD LYS A 20 5.179 -2.908 2.699 1.00 0.00 C ATOM 241 CE LYS A 20 5.487 -4.240 3.364 1.00 0.00 C ATOM 242 NZ LYS A 20 4.935 -4.312 4.746 1.00 0.00 N ATOM 0 H LYS A 20 5.562 -4.373 -1.221 1.00 0.00 H new ATOM 0 HA LYS A 20 4.309 -5.348 0.985 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.100 -2.918 0.173 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.388 -2.719 -0.145 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.354 -2.008 2.016 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.222 -3.721 2.358 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.993 -2.640 2.025 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.122 -2.126 3.457 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.071 -5.050 2.764 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.566 -4.389 3.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.166 -5.235 5.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.351 -3.555 5.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.902 -4.196 4.714 1.00 0.00 H new ATOM 256 N GLY A 21 1.736 -5.276 0.832 1.00 0.00 N ATOM 257 CA GLY A 21 0.338 -5.610 0.634 1.00 0.00 C ATOM 258 C GLY A 21 -0.572 -4.407 0.777 1.00 0.00 C ATOM 259 O GLY A 21 -0.393 -3.587 1.678 1.00 0.00 O ATOM 0 H GLY A 21 2.020 -5.183 1.807 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.208 -6.044 -0.358 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.044 -6.372 1.356 1.00 0.00 H new ATOM 263 N PHE A 22 -1.551 -4.298 -0.115 1.00 0.00 N ATOM 264 CA PHE A 22 -2.492 -3.184 -0.085 1.00 0.00 C ATOM 265 C PHE A 22 -3.860 -3.613 -0.606 1.00 0.00 C ATOM 266 O PHE A 22 -4.041 -4.749 -1.046 1.00 0.00 O ATOM 267 CB PHE A 22 -1.959 -2.017 -0.920 1.00 0.00 C ATOM 268 CG PHE A 22 -0.605 -1.537 -0.484 1.00 0.00 C ATOM 269 CD1 PHE A 22 -0.432 -0.943 0.755 1.00 0.00 C ATOM 270 CD2 PHE A 22 0.496 -1.680 -1.314 1.00 0.00 C ATOM 271 CE1 PHE A 22 0.814 -0.500 1.160 1.00 0.00 C ATOM 272 CE2 PHE A 22 1.744 -1.239 -0.914 1.00 0.00 C ATOM 273 CZ PHE A 22 1.903 -0.648 0.324 1.00 0.00 C ATOM 0 H PHE A 22 -1.714 -4.967 -0.867 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.602 -2.862 0.950 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.908 -2.322 -1.965 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.665 -1.188 -0.864 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.280 -0.824 1.413 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.378 -2.141 -2.284 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.935 -0.039 2.129 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.594 -1.357 -1.570 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.877 -0.302 0.638 1.00 0.00 H new ATOM 283 N TYR A 23 -4.821 -2.698 -0.551 1.00 0.00 N ATOM 284 CA TYR A 23 -6.174 -2.982 -1.014 1.00 0.00 C ATOM 285 C TYR A 23 -6.625 -1.952 -2.046 1.00 0.00 C ATOM 286 O TYR A 23 -7.419 -2.254 -2.937 1.00 0.00 O ATOM 287 CB TYR A 23 -7.147 -2.996 0.167 1.00 0.00 C ATOM 288 CG TYR A 23 -6.784 -3.999 1.238 1.00 0.00 C ATOM 289 CD1 TYR A 23 -6.366 -5.281 0.904 1.00 0.00 C ATOM 290 CD2 TYR A 23 -6.859 -3.665 2.585 1.00 0.00 C ATOM 291 CE1 TYR A 23 -6.034 -6.201 1.880 1.00 0.00 C ATOM 292 CE2 TYR A 23 -6.528 -4.578 3.567 1.00 0.00 C ATOM 293 CZ TYR A 23 -6.116 -5.845 3.210 1.00 0.00 C ATOM 294 OH TYR A 23 -5.786 -6.757 4.185 1.00 0.00 O ATOM 0 H TYR A 23 -4.688 -1.753 -0.190 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.170 -3.965 -1.486 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -7.182 -2.001 0.610 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.149 -3.217 -0.201 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.299 -5.563 -0.136 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -7.182 -2.674 2.869 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.712 -7.194 1.603 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.591 -4.301 4.609 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.897 -6.347 5.068 1.00 0.00 H new ATOM 304 N THR A 24 -6.111 -0.733 -1.919 1.00 0.00 N ATOM 305 CA THR A 24 -6.458 0.343 -2.838 1.00 0.00 C ATOM 306 C THR A 24 -5.227 0.856 -3.575 1.00 0.00 C ATOM 307 O THR A 24 -4.179 1.081 -2.971 1.00 0.00 O ATOM 308 CB THR A 24 -7.128 1.518 -2.101 1.00 0.00 C ATOM 309 OG1 THR A 24 -6.255 2.018 -1.082 1.00 0.00 O ATOM 310 CG2 THR A 24 -8.447 1.086 -1.478 1.00 0.00 C ATOM 0 H THR A 24 -5.452 -0.466 -1.188 1.00 0.00 H new ATOM 0 HA THR A 24 -7.162 -0.073 -3.559 1.00 0.00 H new ATOM 0 HB THR A 24 -7.329 2.306 -2.827 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.539 1.673 -0.210 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.901 1.933 -0.963 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.120 0.733 -2.259 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.266 0.282 -0.764 1.00 0.00 H new ATOM 318 N ASN A 25 -5.361 1.040 -4.885 1.00 0.00 N ATOM 319 CA ASN A 25 -4.257 1.527 -5.705 1.00 0.00 C ATOM 320 C ASN A 25 -3.573 2.719 -5.043 1.00 0.00 C ATOM 321 O ASN A 25 -2.353 2.734 -4.877 1.00 0.00 O ATOM 322 CB ASN A 25 -4.762 1.921 -7.094 1.00 0.00 C ATOM 323 CG ASN A 25 -3.640 2.026 -8.109 1.00 0.00 C ATOM 324 OD1 ASN A 25 -2.912 1.062 -8.348 1.00 0.00 O ATOM 325 ND2 ASN A 25 -3.496 3.200 -8.713 1.00 0.00 N ATOM 0 H ASN A 25 -6.222 0.859 -5.401 1.00 0.00 H new ATOM 0 HA ASN A 25 -3.529 0.722 -5.805 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -5.489 1.185 -7.436 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.282 2.877 -7.031 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.759 3.330 -9.406 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.122 3.972 -8.484 1.00 0.00 H new ATOM 332 N SER A 26 -4.367 3.717 -4.668 1.00 0.00 N ATOM 333 CA SER A 26 -3.837 4.915 -4.027 1.00 0.00 C ATOM 334 C SER A 26 -2.809 4.551 -2.960 1.00 0.00 C ATOM 335 O SER A 26 -1.704 5.093 -2.939 1.00 0.00 O ATOM 336 CB SER A 26 -4.972 5.728 -3.401 1.00 0.00 C ATOM 337 OG SER A 26 -5.727 6.398 -4.396 1.00 0.00 O ATOM 0 H SER A 26 -5.379 3.720 -4.797 1.00 0.00 H new ATOM 0 HA SER A 26 -3.345 5.518 -4.790 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.624 5.068 -2.828 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.560 6.455 -2.701 1.00 0.00 H new ATOM 0 HG SER A 26 -6.447 6.909 -3.971 1.00 0.00 H new ATOM 343 N GLN A 27 -3.182 3.631 -2.077 1.00 0.00 N ATOM 344 CA GLN A 27 -2.293 3.195 -1.007 1.00 0.00 C ATOM 345 C GLN A 27 -1.023 2.570 -1.575 1.00 0.00 C ATOM 346 O GLN A 27 0.086 2.903 -1.156 1.00 0.00 O ATOM 347 CB GLN A 27 -3.006 2.193 -0.098 1.00 0.00 C ATOM 348 CG GLN A 27 -3.803 2.846 1.020 1.00 0.00 C ATOM 349 CD GLN A 27 -4.545 1.836 1.874 1.00 0.00 C ATOM 350 OE1 GLN A 27 -5.772 1.870 1.971 1.00 0.00 O ATOM 351 NE2 GLN A 27 -3.802 0.930 2.499 1.00 0.00 N ATOM 0 H GLN A 27 -4.093 3.173 -2.081 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.015 4.071 -0.421 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.676 1.581 -0.701 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.267 1.521 0.338 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -3.129 3.425 1.651 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.518 3.547 0.590 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.788 0.939 2.390 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.245 0.225 3.088 1.00 0.00 H new ATOM 360 N CYS A 28 -1.193 1.662 -2.530 1.00 0.00 N ATOM 361 CA CYS A 28 -0.060 0.989 -3.155 1.00 0.00 C ATOM 362 C CYS A 28 0.929 2.001 -3.723 1.00 0.00 C ATOM 363 O CYS A 28 2.143 1.840 -3.592 1.00 0.00 O ATOM 364 CB CYS A 28 -0.544 0.054 -4.264 1.00 0.00 C ATOM 365 SG CYS A 28 0.780 -0.610 -5.301 1.00 0.00 S ATOM 0 H CYS A 28 -2.104 1.375 -2.888 1.00 0.00 H new ATOM 0 HA CYS A 28 0.448 0.402 -2.390 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.088 -0.776 -3.813 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.250 0.593 -4.896 1.00 0.00 H new ATOM 0 HG CYS A 28 0.271 -1.390 -6.208 1.00 0.00 H new ATOM 371 N TYR A 29 0.402 3.045 -4.354 1.00 0.00 N ATOM 372 CA TYR A 29 1.238 4.082 -4.946 1.00 0.00 C ATOM 373 C TYR A 29 1.917 4.917 -3.865 1.00 0.00 C ATOM 374 O TYR A 29 3.124 5.154 -3.914 1.00 0.00 O ATOM 375 CB TYR A 29 0.402 4.985 -5.853 1.00 0.00 C ATOM 376 CG TYR A 29 1.230 5.900 -6.727 1.00 0.00 C ATOM 377 CD1 TYR A 29 2.089 6.838 -6.167 1.00 0.00 C ATOM 378 CD2 TYR A 29 1.153 5.827 -8.112 1.00 0.00 C ATOM 379 CE1 TYR A 29 2.846 7.676 -6.962 1.00 0.00 C ATOM 380 CE2 TYR A 29 1.908 6.660 -8.915 1.00 0.00 C ATOM 381 CZ TYR A 29 2.753 7.583 -8.335 1.00 0.00 C ATOM 382 OH TYR A 29 3.507 8.416 -9.130 1.00 0.00 O ATOM 0 H TYR A 29 -0.600 3.195 -4.468 1.00 0.00 H new ATOM 0 HA TYR A 29 2.010 3.594 -5.542 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.229 4.363 -6.488 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.263 5.589 -5.236 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.166 6.913 -5.092 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.491 5.106 -8.569 1.00 0.00 H new ATOM 0 HE1 TYR A 29 3.508 8.401 -6.511 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.837 6.589 -9.990 1.00 0.00 H new ATOM 0 HH TYR A 29 3.325 8.221 -10.073 1.00 0.00 H new ATOM 392 N SER A 30 1.132 5.360 -2.888 1.00 0.00 N ATOM 393 CA SER A 30 1.654 6.172 -1.795 1.00 0.00 C ATOM 394 C SER A 30 2.968 5.598 -1.272 1.00 0.00 C ATOM 395 O SER A 30 3.875 6.339 -0.892 1.00 0.00 O ATOM 396 CB SER A 30 0.633 6.255 -0.660 1.00 0.00 C ATOM 397 OG SER A 30 0.874 7.384 0.162 1.00 0.00 O ATOM 0 H SER A 30 0.131 5.170 -2.831 1.00 0.00 H new ATOM 0 HA SER A 30 1.842 7.175 -2.178 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.373 6.312 -1.075 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.679 5.347 -0.059 1.00 0.00 H new ATOM 0 HG SER A 30 0.207 7.415 0.879 1.00 0.00 H new ATOM 403 N HIS A 31 3.062 4.272 -1.256 1.00 0.00 N ATOM 404 CA HIS A 31 4.264 3.597 -0.780 1.00 0.00 C ATOM 405 C HIS A 31 5.288 3.455 -1.902 1.00 0.00 C ATOM 406 O HIS A 31 6.471 3.735 -1.713 1.00 0.00 O ATOM 407 CB HIS A 31 3.912 2.219 -0.218 1.00 0.00 C ATOM 408 CG HIS A 31 5.034 1.231 -0.307 1.00 0.00 C ATOM 409 ND1 HIS A 31 5.869 0.944 0.752 1.00 0.00 N ATOM 410 CD2 HIS A 31 5.457 0.461 -1.337 1.00 0.00 C ATOM 411 CE1 HIS A 31 6.758 0.041 0.377 1.00 0.00 C ATOM 412 NE2 HIS A 31 6.529 -0.269 -0.886 1.00 0.00 N ATOM 0 H HIS A 31 2.321 3.644 -1.567 1.00 0.00 H new ATOM 0 HA HIS A 31 4.702 4.204 0.013 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.615 2.326 0.825 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.049 1.826 -0.756 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.031 0.427 -2.329 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.539 -0.373 0.998 1.00 0.00 H new ATOM 0 HE2 HIS A 31 7.062 -0.942 -1.437 1.00 0.00 H new ATOM 420 N GLN A 32 4.823 3.020 -3.069 1.00 0.00 N ATOM 421 CA GLN A 32 5.700 2.840 -4.220 1.00 0.00 C ATOM 422 C GLN A 32 6.660 4.017 -4.362 1.00 0.00 C ATOM 423 O GLN A 32 7.844 3.834 -4.647 1.00 0.00 O ATOM 424 CB GLN A 32 4.873 2.684 -5.497 1.00 0.00 C ATOM 425 CG GLN A 32 4.518 1.241 -5.819 1.00 0.00 C ATOM 426 CD GLN A 32 4.327 1.005 -7.305 1.00 0.00 C ATOM 427 OE1 GLN A 32 4.976 1.642 -8.135 1.00 0.00 O ATOM 428 NE2 GLN A 32 3.432 0.085 -7.648 1.00 0.00 N ATOM 0 H GLN A 32 3.845 2.786 -3.242 1.00 0.00 H new ATOM 0 HA GLN A 32 6.286 1.934 -4.062 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.954 3.262 -5.398 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.428 3.108 -6.334 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.306 0.586 -5.449 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.604 0.969 -5.291 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.917 -0.419 -6.926 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.260 -0.117 -8.633 1.00 0.00 H new