USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 205 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 -177:sc= -1.09 USER MOD Set 1.2: A 17 THR OG1 : rot 96:sc= 0.00138 USER MOD Set 1.3: A 18 CYS SG : rot -100:sc= -1.76 USER MOD Set 1.4: A 31 HIS : no HE2:sc= -4! C(o=-8.6!,f=-15!) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -1.75! C(o=-8.6!,f=-12!) USER MOD Single : A 11 LYS NZ :NH3+ 146:sc= -0.0246 (180deg=-0.92) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -2.47! C(o=-2.5!,f=-3.2!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl -157:sc= 0 (180deg=-0.212) USER MOD ----------------------------------------------------------------- ATOM 105 N LYS A 11 -7.790 -7.463 -1.758 1.00 0.00 N ATOM 106 CA LYS A 11 -8.318 -6.208 -2.281 1.00 0.00 C ATOM 107 C LYS A 11 -7.794 -5.941 -3.688 1.00 0.00 C ATOM 108 O LYS A 11 -6.705 -6.375 -4.064 1.00 0.00 O ATOM 109 CB LYS A 11 -7.940 -5.048 -1.356 1.00 0.00 C ATOM 110 CG LYS A 11 -8.379 -5.250 0.083 1.00 0.00 C ATOM 111 CD LYS A 11 -9.873 -5.513 0.179 1.00 0.00 C ATOM 112 CE LYS A 11 -10.661 -4.590 -0.738 1.00 0.00 C ATOM 113 NZ LYS A 11 -12.008 -4.277 -0.185 1.00 0.00 N ATOM 0 HA LYS A 11 -9.404 -6.290 -2.327 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.859 -4.912 -1.381 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.386 -4.130 -1.738 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.833 -6.088 0.517 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.126 -4.366 0.669 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.079 -6.551 -0.084 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.203 -5.373 1.208 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.105 -3.664 -0.886 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.770 -5.057 -1.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.273 -3.306 -0.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.706 -4.942 -0.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.987 -4.364 0.851 1.00 0.00 H new ATOM 127 N PRO A 12 -8.586 -5.210 -4.487 1.00 0.00 N ATOM 128 CA PRO A 12 -8.222 -4.868 -5.865 1.00 0.00 C ATOM 129 C PRO A 12 -7.071 -3.870 -5.929 1.00 0.00 C ATOM 130 O PRO A 12 -6.272 -3.889 -6.866 1.00 0.00 O ATOM 131 CB PRO A 12 -9.502 -4.244 -6.425 1.00 0.00 C ATOM 132 CG PRO A 12 -10.222 -3.719 -5.231 1.00 0.00 C ATOM 133 CD PRO A 12 -9.898 -4.661 -4.105 1.00 0.00 C ATOM 0 HA PRO A 12 -7.876 -5.738 -6.423 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.277 -3.447 -7.133 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.103 -4.982 -6.956 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.900 -2.705 -4.996 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.297 -3.679 -5.410 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.853 -4.142 -3.147 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.649 -5.445 -4.008 1.00 0.00 H new ATOM 141 N PHE A 13 -6.991 -3.001 -4.928 1.00 0.00 N ATOM 142 CA PHE A 13 -5.936 -1.995 -4.871 1.00 0.00 C ATOM 143 C PHE A 13 -4.725 -2.519 -4.106 1.00 0.00 C ATOM 144 O PHE A 13 -4.865 -3.166 -3.068 1.00 0.00 O ATOM 145 CB PHE A 13 -6.457 -0.716 -4.210 1.00 0.00 C ATOM 146 CG PHE A 13 -7.803 -0.285 -4.717 1.00 0.00 C ATOM 147 CD1 PHE A 13 -8.964 -0.751 -4.122 1.00 0.00 C ATOM 148 CD2 PHE A 13 -7.908 0.587 -5.788 1.00 0.00 C ATOM 149 CE1 PHE A 13 -10.204 -0.356 -4.587 1.00 0.00 C ATOM 150 CE2 PHE A 13 -9.145 0.986 -6.258 1.00 0.00 C ATOM 151 CZ PHE A 13 -10.295 0.514 -5.655 1.00 0.00 C ATOM 0 H PHE A 13 -7.644 -2.972 -4.145 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.628 -1.769 -5.892 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.516 -0.871 -3.133 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.740 0.088 -4.377 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.899 -1.431 -3.285 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.012 0.960 -6.262 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -11.101 -0.728 -4.115 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.213 1.665 -7.095 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.263 0.825 -6.018 1.00 0.00 H new ATOM 161 N ARG A 14 -3.535 -2.235 -4.627 1.00 0.00 N ATOM 162 CA ARG A 14 -2.299 -2.679 -3.995 1.00 0.00 C ATOM 163 C ARG A 14 -1.153 -1.723 -4.311 1.00 0.00 C ATOM 164 O ARG A 14 -0.990 -1.287 -5.451 1.00 0.00 O ATOM 165 CB ARG A 14 -1.942 -4.092 -4.461 1.00 0.00 C ATOM 166 CG ARG A 14 -0.927 -4.789 -3.570 1.00 0.00 C ATOM 167 CD ARG A 14 -0.714 -6.234 -3.993 1.00 0.00 C ATOM 168 NE ARG A 14 -1.645 -7.141 -3.327 1.00 0.00 N ATOM 169 CZ ARG A 14 -1.430 -7.663 -2.125 1.00 0.00 C ATOM 170 NH1 ARG A 14 -0.323 -7.367 -1.458 1.00 0.00 N ATOM 171 NH2 ARG A 14 -2.325 -8.481 -1.585 1.00 0.00 N ATOM 0 H ARG A 14 -3.401 -1.700 -5.485 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.455 -2.688 -2.916 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.851 -4.693 -4.501 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.548 -4.042 -5.476 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.022 -4.254 -3.609 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.268 -4.758 -2.535 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -0.836 -6.318 -5.073 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.309 -6.532 -3.764 1.00 0.00 H new ATOM 0 HE ARG A 14 -2.508 -7.387 -3.812 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.366 -6.737 -1.868 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.161 -7.770 -0.535 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.179 -8.709 -2.093 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.158 -8.881 -0.662 1.00 0.00 H new ATOM 185 N CYS A 15 -0.361 -1.400 -3.294 1.00 0.00 N ATOM 186 CA CYS A 15 0.770 -0.495 -3.462 1.00 0.00 C ATOM 187 C CYS A 15 2.011 -1.254 -3.921 1.00 0.00 C ATOM 188 O CYS A 15 2.503 -2.140 -3.223 1.00 0.00 O ATOM 189 CB CYS A 15 1.062 0.238 -2.151 1.00 0.00 C ATOM 190 SG CYS A 15 2.468 1.393 -2.243 1.00 0.00 S ATOM 0 H CYS A 15 -0.482 -1.752 -2.344 1.00 0.00 H new ATOM 0 HA CYS A 15 0.509 0.235 -4.228 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.172 0.789 -1.849 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.260 -0.498 -1.372 1.00 0.00 H new ATOM 0 HG CYS A 15 2.671 1.923 -1.074 1.00 0.00 H new ATOM 195 N ASP A 16 2.512 -0.900 -5.100 1.00 0.00 N ATOM 196 CA ASP A 16 3.697 -1.546 -5.652 1.00 0.00 C ATOM 197 C ASP A 16 4.969 -0.912 -5.099 1.00 0.00 C ATOM 198 O ASP A 16 5.944 -0.714 -5.825 1.00 0.00 O ATOM 199 CB ASP A 16 3.689 -1.454 -7.179 1.00 0.00 C ATOM 200 CG ASP A 16 4.653 -2.431 -7.823 1.00 0.00 C ATOM 201 OD1 ASP A 16 4.937 -3.478 -7.205 1.00 0.00 O ATOM 202 OD2 ASP A 16 5.125 -2.147 -8.944 1.00 0.00 O ATOM 0 H ASP A 16 2.116 -0.169 -5.691 1.00 0.00 H new ATOM 0 HA ASP A 16 3.679 -2.596 -5.358 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.681 -1.647 -7.546 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.949 -0.439 -7.480 1.00 0.00 H new ATOM 207 N THR A 17 4.954 -0.595 -3.808 1.00 0.00 N ATOM 208 CA THR A 17 6.105 0.018 -3.158 1.00 0.00 C ATOM 209 C THR A 17 6.429 -0.680 -1.842 1.00 0.00 C ATOM 210 O THR A 17 7.548 -1.152 -1.637 1.00 0.00 O ATOM 211 CB THR A 17 5.865 1.515 -2.886 1.00 0.00 C ATOM 212 OG1 THR A 17 5.391 2.159 -4.074 1.00 0.00 O ATOM 213 CG2 THR A 17 7.143 2.191 -2.412 1.00 0.00 C ATOM 0 H THR A 17 4.157 -0.753 -3.192 1.00 0.00 H new ATOM 0 HA THR A 17 6.948 -0.089 -3.841 1.00 0.00 H new ATOM 0 HB THR A 17 5.114 1.603 -2.101 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.412 2.206 -4.052 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.949 3.247 -2.226 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.485 1.718 -1.492 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.912 2.093 -3.178 1.00 0.00 H new ATOM 221 N CYS A 18 5.444 -0.743 -0.952 1.00 0.00 N ATOM 222 CA CYS A 18 5.624 -1.384 0.345 1.00 0.00 C ATOM 223 C CYS A 18 4.802 -2.666 0.437 1.00 0.00 C ATOM 224 O CYS A 18 4.675 -3.259 1.508 1.00 0.00 O ATOM 225 CB CYS A 18 5.224 -0.427 1.470 1.00 0.00 C ATOM 226 SG CYS A 18 3.525 0.216 1.331 1.00 0.00 S ATOM 0 H CYS A 18 4.512 -0.358 -1.106 1.00 0.00 H new ATOM 0 HA CYS A 18 6.678 -1.641 0.452 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.329 -0.942 2.425 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.919 0.413 1.482 1.00 0.00 H new ATOM 0 HG CYS A 18 3.555 1.417 0.835 1.00 0.00 H new ATOM 231 N ASP A 19 4.246 -3.088 -0.694 1.00 0.00 N ATOM 232 CA ASP A 19 3.437 -4.300 -0.742 1.00 0.00 C ATOM 233 C ASP A 19 2.190 -4.156 0.125 1.00 0.00 C ATOM 234 O ASP A 19 1.800 -5.087 0.830 1.00 0.00 O ATOM 235 CB ASP A 19 4.258 -5.505 -0.280 1.00 0.00 C ATOM 236 CG ASP A 19 5.063 -6.123 -1.406 1.00 0.00 C ATOM 237 OD1 ASP A 19 4.514 -6.983 -2.127 1.00 0.00 O ATOM 238 OD2 ASP A 19 6.243 -5.747 -1.567 1.00 0.00 O ATOM 0 H ASP A 19 4.341 -2.609 -1.589 1.00 0.00 H new ATOM 0 HA ASP A 19 3.124 -4.458 -1.774 1.00 0.00 H new ATOM 0 HB2 ASP A 19 4.933 -5.197 0.518 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.590 -6.257 0.140 1.00 0.00 H new ATOM 243 N LYS A 20 1.568 -2.983 0.068 1.00 0.00 N ATOM 244 CA LYS A 20 0.365 -2.716 0.847 1.00 0.00 C ATOM 245 C LYS A 20 -0.884 -2.853 -0.018 1.00 0.00 C ATOM 246 O LYS A 20 -0.795 -3.100 -1.220 1.00 0.00 O ATOM 247 CB LYS A 20 0.426 -1.312 1.453 1.00 0.00 C ATOM 248 CG LYS A 20 1.027 -1.277 2.847 1.00 0.00 C ATOM 249 CD LYS A 20 0.729 0.036 3.551 1.00 0.00 C ATOM 250 CE LYS A 20 0.856 -0.099 5.060 1.00 0.00 C ATOM 251 NZ LYS A 20 1.160 1.206 5.710 1.00 0.00 N ATOM 0 H LYS A 20 1.878 -2.202 -0.510 1.00 0.00 H new ATOM 0 HA LYS A 20 0.312 -3.450 1.651 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.012 -0.668 0.798 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.581 -0.897 1.490 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.631 -2.104 3.436 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.106 -1.419 2.783 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.415 0.805 3.195 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.279 0.365 3.298 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.072 -0.501 5.468 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.644 -0.814 5.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.239 1.072 6.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.058 1.578 5.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.396 1.881 5.507 1.00 0.00 H new ATOM 265 N SER A 21 -2.049 -2.691 0.603 1.00 0.00 N ATOM 266 CA SER A 21 -3.316 -2.799 -0.110 1.00 0.00 C ATOM 267 C SER A 21 -4.403 -1.986 0.587 1.00 0.00 C ATOM 268 O SER A 21 -4.405 -1.852 1.811 1.00 0.00 O ATOM 269 CB SER A 21 -3.745 -4.264 -0.211 1.00 0.00 C ATOM 270 OG SER A 21 -3.614 -4.921 1.038 1.00 0.00 O ATOM 0 H SER A 21 -2.141 -2.485 1.598 1.00 0.00 H new ATOM 0 HA SER A 21 -3.175 -2.399 -1.114 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.780 -4.321 -0.549 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.137 -4.773 -0.959 1.00 0.00 H new ATOM 0 HG SER A 21 -3.896 -5.855 0.947 1.00 0.00 H new ATOM 276 N PHE A 22 -5.325 -1.444 -0.201 1.00 0.00 N ATOM 277 CA PHE A 22 -6.418 -0.643 0.339 1.00 0.00 C ATOM 278 C PHE A 22 -7.754 -1.071 -0.260 1.00 0.00 C ATOM 279 O PHE A 22 -7.805 -1.929 -1.142 1.00 0.00 O ATOM 280 CB PHE A 22 -6.174 0.842 0.062 1.00 0.00 C ATOM 281 CG PHE A 22 -4.881 1.353 0.630 1.00 0.00 C ATOM 282 CD1 PHE A 22 -3.667 0.896 0.145 1.00 0.00 C ATOM 283 CD2 PHE A 22 -4.880 2.292 1.650 1.00 0.00 C ATOM 284 CE1 PHE A 22 -2.476 1.365 0.666 1.00 0.00 C ATOM 285 CE2 PHE A 22 -3.692 2.764 2.175 1.00 0.00 C ATOM 286 CZ PHE A 22 -2.489 2.301 1.682 1.00 0.00 C ATOM 0 H PHE A 22 -5.338 -1.545 -1.216 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.456 -0.804 1.416 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.179 1.008 -1.015 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.998 1.421 0.478 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.651 0.165 -0.650 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.818 2.659 2.039 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.536 1.000 0.279 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.705 3.495 2.970 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.559 2.670 2.090 1.00 0.00 H new ATOM 296 N ARG A 23 -8.834 -0.468 0.226 1.00 0.00 N ATOM 297 CA ARG A 23 -10.171 -0.788 -0.259 1.00 0.00 C ATOM 298 C ARG A 23 -10.718 0.341 -1.128 1.00 0.00 C ATOM 299 O ARG A 23 -11.429 0.098 -2.103 1.00 0.00 O ATOM 300 CB ARG A 23 -11.116 -1.044 0.916 1.00 0.00 C ATOM 301 CG ARG A 23 -10.565 -2.028 1.936 1.00 0.00 C ATOM 302 CD ARG A 23 -11.659 -2.546 2.857 1.00 0.00 C ATOM 303 NE ARG A 23 -12.022 -1.569 3.880 1.00 0.00 N ATOM 304 CZ ARG A 23 -12.742 -1.865 4.956 1.00 0.00 C ATOM 305 NH1 ARG A 23 -13.172 -3.103 5.150 1.00 0.00 N ATOM 306 NH2 ARG A 23 -13.031 -0.920 5.842 1.00 0.00 N ATOM 0 H ARG A 23 -8.809 0.245 0.955 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.104 -1.691 -0.865 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -11.328 -0.098 1.414 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -12.064 -1.422 0.533 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.096 -2.865 1.419 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.788 -1.544 2.528 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -12.540 -2.797 2.267 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.324 -3.465 3.337 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.705 -0.607 3.762 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.950 -3.832 4.472 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.725 -3.327 5.977 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -12.700 0.034 5.697 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -13.584 -1.148 6.668 1.00 0.00 H new ATOM 320 N GLN A 24 -10.382 1.575 -0.767 1.00 0.00 N ATOM 321 CA GLN A 24 -10.841 2.741 -1.513 1.00 0.00 C ATOM 322 C GLN A 24 -9.740 3.270 -2.427 1.00 0.00 C ATOM 323 O GLN A 24 -8.616 3.509 -1.987 1.00 0.00 O ATOM 324 CB GLN A 24 -11.295 3.841 -0.552 1.00 0.00 C ATOM 325 CG GLN A 24 -12.120 3.327 0.616 1.00 0.00 C ATOM 326 CD GLN A 24 -12.565 4.435 1.550 1.00 0.00 C ATOM 327 OE1 GLN A 24 -13.550 5.126 1.287 1.00 0.00 O ATOM 328 NE2 GLN A 24 -11.840 4.611 2.648 1.00 0.00 N ATOM 0 H GLN A 24 -9.794 1.793 0.037 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.686 2.437 -2.131 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.417 4.359 -0.166 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.881 4.575 -1.105 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.997 2.805 0.234 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.534 2.598 1.176 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.031 4.015 2.826 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.091 5.342 3.313 1.00 0.00 H new ATOM 337 N ARG A 25 -10.072 3.450 -3.701 1.00 0.00 N ATOM 338 CA ARG A 25 -9.111 3.949 -4.678 1.00 0.00 C ATOM 339 C ARG A 25 -8.479 5.253 -4.200 1.00 0.00 C ATOM 340 O ARG A 25 -7.326 5.548 -4.517 1.00 0.00 O ATOM 341 CB ARG A 25 -9.793 4.166 -6.030 1.00 0.00 C ATOM 342 CG ARG A 25 -8.817 4.313 -7.186 1.00 0.00 C ATOM 343 CD ARG A 25 -9.543 4.566 -8.499 1.00 0.00 C ATOM 344 NE ARG A 25 -8.618 4.677 -9.623 1.00 0.00 N ATOM 345 CZ ARG A 25 -8.982 4.527 -10.892 1.00 0.00 C ATOM 346 NH1 ARG A 25 -10.245 4.261 -11.196 1.00 0.00 N ATOM 347 NH2 ARG A 25 -8.082 4.642 -11.860 1.00 0.00 N ATOM 0 H ARG A 25 -10.999 3.258 -4.081 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.324 3.203 -4.791 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.458 3.326 -6.231 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.415 5.059 -5.975 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.132 5.136 -6.983 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.213 3.410 -7.271 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.246 3.754 -8.687 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.128 5.482 -8.419 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.639 4.881 -9.423 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.940 4.171 -10.455 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.522 4.146 -12.171 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.109 4.846 -11.630 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.363 4.527 -12.834 1.00 0.00 H new ATOM 361 N SER A 26 -9.241 6.030 -3.437 1.00 0.00 N ATOM 362 CA SER A 26 -8.757 7.305 -2.920 1.00 0.00 C ATOM 363 C SER A 26 -7.763 7.087 -1.783 1.00 0.00 C ATOM 364 O SER A 26 -6.983 7.978 -1.447 1.00 0.00 O ATOM 365 CB SER A 26 -9.928 8.160 -2.432 1.00 0.00 C ATOM 366 OG SER A 26 -9.545 9.517 -2.292 1.00 0.00 O ATOM 0 H SER A 26 -10.196 5.799 -3.163 1.00 0.00 H new ATOM 0 HA SER A 26 -8.248 7.828 -3.730 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.756 8.084 -3.136 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.286 7.779 -1.476 1.00 0.00 H new ATOM 0 HG SER A 26 -10.311 10.043 -1.981 1.00 0.00 H new ATOM 372 N ALA A 27 -7.798 5.896 -1.195 1.00 0.00 N ATOM 373 CA ALA A 27 -6.900 5.559 -0.097 1.00 0.00 C ATOM 374 C ALA A 27 -5.544 5.095 -0.620 1.00 0.00 C ATOM 375 O ALA A 27 -4.509 5.348 -0.001 1.00 0.00 O ATOM 376 CB ALA A 27 -7.523 4.487 0.784 1.00 0.00 C ATOM 0 H ALA A 27 -8.439 5.148 -1.461 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.742 6.457 0.500 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.842 4.245 1.600 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.464 4.854 1.194 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.711 3.592 0.191 1.00 0.00 H new ATOM 382 N LEU A 28 -5.556 4.416 -1.761 1.00 0.00 N ATOM 383 CA LEU A 28 -4.327 3.916 -2.367 1.00 0.00 C ATOM 384 C LEU A 28 -3.692 4.973 -3.264 1.00 0.00 C ATOM 385 O LEU A 28 -2.485 5.204 -3.210 1.00 0.00 O ATOM 386 CB LEU A 28 -4.612 2.649 -3.176 1.00 0.00 C ATOM 387 CG LEU A 28 -3.604 2.313 -4.275 1.00 0.00 C ATOM 388 CD1 LEU A 28 -2.505 1.412 -3.734 1.00 0.00 C ATOM 389 CD2 LEU A 28 -4.302 1.656 -5.457 1.00 0.00 C ATOM 0 H LEU A 28 -6.403 4.199 -2.286 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.627 3.679 -1.566 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.662 1.806 -2.487 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.597 2.747 -3.632 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.148 3.241 -4.619 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.797 1.183 -4.530 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.986 1.920 -2.921 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.944 0.486 -3.362 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.569 1.424 -6.229 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.786 0.736 -5.128 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.052 2.336 -5.861 1.00 0.00 H new ATOM 401 N ASN A 29 -4.516 5.615 -4.087 1.00 0.00 N ATOM 402 CA ASN A 29 -4.035 6.650 -4.995 1.00 0.00 C ATOM 403 C ASN A 29 -3.312 7.753 -4.228 1.00 0.00 C ATOM 404 O ASN A 29 -2.455 8.446 -4.777 1.00 0.00 O ATOM 405 CB ASN A 29 -5.201 7.244 -5.787 1.00 0.00 C ATOM 406 CG ASN A 29 -5.501 6.460 -7.050 1.00 0.00 C ATOM 407 OD1 ASN A 29 -4.692 5.646 -7.496 1.00 0.00 O ATOM 408 ND2 ASN A 29 -6.669 6.703 -7.634 1.00 0.00 N ATOM 0 H ASN A 29 -5.519 5.437 -4.143 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.330 6.192 -5.688 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.090 7.267 -5.157 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.970 8.276 -6.050 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.926 6.206 -8.487 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.309 7.386 -7.229 1.00 0.00 H new ATOM 415 N SER A 30 -3.664 7.910 -2.956 1.00 0.00 N ATOM 416 CA SER A 30 -3.051 8.931 -2.114 1.00 0.00 C ATOM 417 C SER A 30 -1.884 8.352 -1.321 1.00 0.00 C ATOM 418 O SER A 30 -0.903 9.043 -1.044 1.00 0.00 O ATOM 419 CB SER A 30 -4.088 9.524 -1.159 1.00 0.00 C ATOM 420 OG SER A 30 -3.550 10.618 -0.437 1.00 0.00 O ATOM 0 H SER A 30 -4.370 7.344 -2.486 1.00 0.00 H new ATOM 0 HA SER A 30 -2.671 9.721 -2.761 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.961 9.851 -1.723 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.427 8.757 -0.463 1.00 0.00 H new ATOM 0 HG SER A 30 -4.233 10.980 0.165 1.00 0.00 H new ATOM 426 N HIS A 31 -1.998 7.079 -0.957 1.00 0.00 N ATOM 427 CA HIS A 31 -0.952 6.405 -0.195 1.00 0.00 C ATOM 428 C HIS A 31 0.327 6.284 -1.018 1.00 0.00 C ATOM 429 O HIS A 31 1.431 6.426 -0.491 1.00 0.00 O ATOM 430 CB HIS A 31 -1.424 5.018 0.242 1.00 0.00 C ATOM 431 CG HIS A 31 -0.307 4.102 0.638 1.00 0.00 C ATOM 432 ND1 HIS A 31 0.237 4.082 1.905 1.00 0.00 N ATOM 433 CD2 HIS A 31 0.368 3.170 -0.074 1.00 0.00 C ATOM 434 CE1 HIS A 31 1.199 3.178 1.955 1.00 0.00 C ATOM 435 NE2 HIS A 31 1.298 2.610 0.766 1.00 0.00 N ATOM 0 H HIS A 31 -2.804 6.493 -1.177 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.738 7.004 0.690 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.110 5.125 1.082 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.986 4.561 -0.573 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.057 4.673 2.682 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.205 2.914 -1.111 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.802 2.943 2.820 1.00 0.00 H new ATOM 443 N ARG A 32 0.171 6.020 -2.311 1.00 0.00 N ATOM 444 CA ARG A 32 1.313 5.878 -3.205 1.00 0.00 C ATOM 445 C ARG A 32 2.121 7.171 -3.266 1.00 0.00 C ATOM 446 O ARG A 32 3.321 7.153 -3.536 1.00 0.00 O ATOM 447 CB ARG A 32 0.844 5.491 -4.609 1.00 0.00 C ATOM 448 CG ARG A 32 0.158 4.136 -4.670 1.00 0.00 C ATOM 449 CD ARG A 32 0.207 3.549 -6.072 1.00 0.00 C ATOM 450 NE ARG A 32 1.522 2.998 -6.388 1.00 0.00 N ATOM 451 CZ ARG A 32 1.917 2.701 -7.621 1.00 0.00 C ATOM 452 NH1 ARG A 32 1.103 2.901 -8.648 1.00 0.00 N ATOM 453 NH2 ARG A 32 3.129 2.202 -7.829 1.00 0.00 N ATOM 0 H ARG A 32 -0.736 5.900 -2.763 1.00 0.00 H new ATOM 0 HA ARG A 32 1.953 5.088 -2.812 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.157 6.253 -4.976 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.702 5.485 -5.281 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.639 3.452 -3.971 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.880 4.238 -4.353 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.546 2.766 -6.164 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.046 4.322 -6.798 1.00 0.00 H new ATOM 0 HE ARG A 32 2.173 2.832 -5.620 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.170 3.284 -8.493 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.409 2.672 -9.594 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.758 2.046 -7.042 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.431 1.974 -8.776 1.00 0.00 H new ATOM 467 N MET A 33 1.453 8.292 -3.012 1.00 0.00 N ATOM 468 CA MET A 33 2.109 9.594 -3.037 1.00 0.00 C ATOM 469 C MET A 33 3.201 9.673 -1.975 1.00 0.00 C ATOM 470 O MET A 33 4.306 10.146 -2.243 1.00 0.00 O ATOM 471 CB MET A 33 1.085 10.709 -2.816 1.00 0.00 C ATOM 472 CG MET A 33 -0.017 10.739 -3.863 1.00 0.00 C ATOM 473 SD MET A 33 -0.903 12.309 -3.895 1.00 0.00 S ATOM 474 CE MET A 33 -2.305 11.886 -4.925 1.00 0.00 C ATOM 0 H MET A 33 0.459 8.325 -2.787 1.00 0.00 H new ATOM 0 HA MET A 33 2.570 9.722 -4.017 1.00 0.00 H new ATOM 0 HB2 MET A 33 0.635 10.588 -1.831 1.00 0.00 H new ATOM 0 HB3 MET A 33 1.600 11.669 -2.815 1.00 0.00 H new ATOM 0 HG2 MET A 33 0.416 10.550 -4.846 1.00 0.00 H new ATOM 0 HG3 MET A 33 -0.723 9.932 -3.665 1.00 0.00 H new ATOM 0 HE1 MET A 33 -2.714 12.792 -5.373 1.00 0.00 H new ATOM 0 HE2 MET A 33 -1.985 11.204 -5.713 1.00 0.00 H new ATOM 0 HE3 MET A 33 -3.071 11.404 -4.317 1.00 0.00 H new ATOM 484 N ILE A 34 2.885 9.207 -0.772 1.00 0.00 N ATOM 485 CA ILE A 34 3.840 9.225 0.329 1.00 0.00 C ATOM 486 C ILE A 34 5.174 8.616 -0.091 1.00 0.00 C ATOM 487 O ILE A 34 6.223 8.956 0.456 1.00 0.00 O ATOM 488 CB ILE A 34 3.302 8.462 1.554 1.00 0.00 C ATOM 489 CG1 ILE A 34 3.617 6.969 1.430 1.00 0.00 C ATOM 490 CG2 ILE A 34 1.804 8.683 1.699 1.00 0.00 C ATOM 491 CD1 ILE A 34 2.738 6.093 2.295 1.00 0.00 C ATOM 0 H ILE A 34 1.975 8.812 -0.535 1.00 0.00 H new ATOM 0 HA ILE A 34 3.990 10.270 0.600 1.00 0.00 H new ATOM 0 HB ILE A 34 3.794 8.845 2.448 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.505 6.667 0.389 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.660 6.802 1.699 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.438 8.138 2.569 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.604 9.747 1.827 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.295 8.323 0.805 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.017 5.048 2.157 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.868 6.368 3.342 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.695 6.231 2.011 1.00 0.00 H new ATOM 503 N HIS A 35 5.125 7.715 -1.067 1.00 0.00 N ATOM 504 CA HIS A 35 6.330 7.059 -1.562 1.00 0.00 C ATOM 505 C HIS A 35 7.011 7.909 -2.630 1.00 0.00 C ATOM 506 O HIS A 35 7.381 7.411 -3.694 1.00 0.00 O ATOM 507 CB HIS A 35 5.990 5.681 -2.131 1.00 0.00 C ATOM 508 CG HIS A 35 5.376 4.754 -1.128 1.00 0.00 C ATOM 509 ND1 HIS A 35 5.912 4.538 0.124 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.263 3.986 -1.196 1.00 0.00 C ATOM 511 CE1 HIS A 35 5.158 3.675 0.781 1.00 0.00 C ATOM 512 NE2 HIS A 35 4.150 3.326 0.002 1.00 0.00 N ATOM 0 H HIS A 35 4.265 7.423 -1.530 1.00 0.00 H new ATOM 0 HA HIS A 35 7.018 6.938 -0.725 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.304 5.802 -2.969 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.898 5.226 -2.526 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.759 4.976 0.486 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.589 3.907 -2.037 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.335 3.316 1.784 1.00 0.00 H new