USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=5 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 24 HIS : no HD1:sc= 0 K(o=0,f=-1.6) USER MOD Set 1.2: A 26 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 15:sc= -1.95 USER MOD Set 2.2: A 18 CYS SG : rot -39:sc= 0.709 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -3.28! K(o=-11!,f=-13) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -6.98! C(o=-11!,f=-14!) USER MOD Single : A 16 SER OG : 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 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -1.34 K(o=-1.3,f=-2.3!) USER MOD Single : A 32 GLN : amide:sc= -0.0614 K(o=-0.061,f=-0.97) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 116 N PRO A 12 -8.637 -5.255 1.387 1.00 0.00 N ATOM 117 CA PRO A 12 -9.012 -3.908 0.945 1.00 0.00 C ATOM 118 C PRO A 12 -7.835 -3.147 0.344 1.00 0.00 C ATOM 119 O PRO A 12 -7.933 -2.601 -0.755 1.00 0.00 O ATOM 120 CB PRO A 12 -9.485 -3.231 2.233 1.00 0.00 C ATOM 121 CG PRO A 12 -8.781 -3.959 3.325 1.00 0.00 C ATOM 122 CD PRO A 12 -8.645 -5.381 2.854 1.00 0.00 C ATOM 0 HA PRO A 12 -9.766 -3.932 0.158 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.233 -2.170 2.238 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.567 -3.302 2.343 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.804 -3.518 3.521 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.346 -3.908 4.256 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.728 -5.841 3.223 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.473 -6.000 3.200 1.00 0.00 H new ATOM 130 N PHE A 13 -6.724 -3.115 1.071 1.00 0.00 N ATOM 131 CA PHE A 13 -5.528 -2.420 0.609 1.00 0.00 C ATOM 132 C PHE A 13 -4.297 -2.879 1.386 1.00 0.00 C ATOM 133 O PHE A 13 -4.398 -3.290 2.543 1.00 0.00 O ATOM 134 CB PHE A 13 -5.703 -0.907 0.757 1.00 0.00 C ATOM 135 CG PHE A 13 -7.069 -0.420 0.367 1.00 0.00 C ATOM 136 CD1 PHE A 13 -7.360 -0.117 -0.953 1.00 0.00 C ATOM 137 CD2 PHE A 13 -8.062 -0.266 1.321 1.00 0.00 C ATOM 138 CE1 PHE A 13 -8.617 0.331 -1.314 1.00 0.00 C ATOM 139 CE2 PHE A 13 -9.321 0.182 0.966 1.00 0.00 C ATOM 140 CZ PHE A 13 -9.598 0.480 -0.354 1.00 0.00 C ATOM 0 H PHE A 13 -6.626 -3.562 1.983 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.382 -2.661 -0.444 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.508 -0.626 1.792 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.957 -0.401 0.144 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.597 -0.232 -1.708 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.850 -0.499 2.354 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.832 0.564 -2.346 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.086 0.299 1.719 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.581 0.829 -0.635 1.00 0.00 H new ATOM 150 N ILE A 14 -3.138 -2.807 0.742 1.00 0.00 N ATOM 151 CA ILE A 14 -1.888 -3.215 1.372 1.00 0.00 C ATOM 152 C ILE A 14 -0.726 -2.346 0.902 1.00 0.00 C ATOM 153 O ILE A 14 -0.633 -2.000 -0.276 1.00 0.00 O ATOM 154 CB ILE A 14 -1.563 -4.691 1.075 1.00 0.00 C ATOM 155 CG1 ILE A 14 -2.706 -5.592 1.548 1.00 0.00 C ATOM 156 CG2 ILE A 14 -0.256 -5.090 1.742 1.00 0.00 C ATOM 157 CD1 ILE A 14 -2.664 -6.983 0.954 1.00 0.00 C ATOM 0 H ILE A 14 -3.038 -2.470 -0.216 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.021 -3.090 2.447 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.450 -4.814 -0.002 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.672 -5.669 2.635 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.657 -5.124 1.291 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.040 -6.136 1.523 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.552 -4.465 1.362 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.342 -4.956 2.820 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.503 -7.566 1.333 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.729 -6.917 -0.132 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.729 -7.469 1.232 1.00 0.00 H new ATOM 169 N CYS A 15 0.159 -1.999 1.830 1.00 0.00 N ATOM 170 CA CYS A 15 1.316 -1.172 1.512 1.00 0.00 C ATOM 171 C CYS A 15 2.418 -2.004 0.863 1.00 0.00 C ATOM 172 O CYS A 15 2.997 -2.888 1.495 1.00 0.00 O ATOM 173 CB CYS A 15 1.850 -0.497 2.778 1.00 0.00 C ATOM 174 SG CYS A 15 3.152 0.739 2.468 1.00 0.00 S ATOM 0 H CYS A 15 0.097 -2.278 2.809 1.00 0.00 H new ATOM 0 HA CYS A 15 1.000 -0.405 0.805 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.022 -0.014 3.297 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.242 -1.263 3.447 1.00 0.00 H new ATOM 0 HG CYS A 15 3.168 1.045 1.205 1.00 0.00 H new ATOM 179 N SER A 16 2.702 -1.715 -0.403 1.00 0.00 N ATOM 180 CA SER A 16 3.732 -2.439 -1.139 1.00 0.00 C ATOM 181 C SER A 16 5.094 -2.272 -0.474 1.00 0.00 C ATOM 182 O SER A 16 5.987 -3.100 -0.649 1.00 0.00 O ATOM 183 CB SER A 16 3.794 -1.947 -2.587 1.00 0.00 C ATOM 184 OG SER A 16 4.112 -0.567 -2.643 1.00 0.00 O ATOM 0 H SER A 16 2.234 -0.985 -0.940 1.00 0.00 H new ATOM 0 HA SER A 16 3.472 -3.498 -1.133 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.542 -2.518 -3.137 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.836 -2.123 -3.076 1.00 0.00 H new ATOM 0 HG SER A 16 4.147 -0.277 -3.578 1.00 0.00 H new ATOM 190 N GLU A 17 5.245 -1.194 0.289 1.00 0.00 N ATOM 191 CA GLU A 17 6.499 -0.918 0.980 1.00 0.00 C ATOM 192 C GLU A 17 6.730 -1.917 2.110 1.00 0.00 C ATOM 193 O GLU A 17 7.683 -2.696 2.081 1.00 0.00 O ATOM 194 CB GLU A 17 6.497 0.507 1.537 1.00 0.00 C ATOM 195 CG GLU A 17 6.209 1.570 0.490 1.00 0.00 C ATOM 196 CD GLU A 17 7.420 1.890 -0.365 1.00 0.00 C ATOM 197 OE1 GLU A 17 8.277 0.997 -0.536 1.00 0.00 O ATOM 198 OE2 GLU A 17 7.511 3.032 -0.862 1.00 0.00 O ATOM 0 H GLU A 17 4.515 -0.498 0.444 1.00 0.00 H new ATOM 0 HA GLU A 17 7.310 -1.018 0.259 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.751 0.577 2.329 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.466 0.711 1.993 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.395 1.232 -0.151 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.868 2.479 0.985 1.00 0.00 H new ATOM 205 N CYS A 18 5.850 -1.889 3.106 1.00 0.00 N ATOM 206 CA CYS A 18 5.956 -2.790 4.247 1.00 0.00 C ATOM 207 C CYS A 18 4.967 -3.945 4.121 1.00 0.00 C ATOM 208 O CYS A 18 5.348 -5.113 4.188 1.00 0.00 O ATOM 209 CB CYS A 18 5.705 -2.028 5.550 1.00 0.00 C ATOM 210 SG CYS A 18 4.256 -0.926 5.500 1.00 0.00 S ATOM 0 H CYS A 18 5.055 -1.251 3.145 1.00 0.00 H new ATOM 0 HA CYS A 18 6.966 -3.200 4.263 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.574 -2.747 6.359 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.589 -1.437 5.789 1.00 0.00 H new ATOM 0 HG CYS A 18 4.196 -0.341 4.341 1.00 0.00 H new ATOM 215 N GLY A 19 3.693 -3.609 3.939 1.00 0.00 N ATOM 216 CA GLY A 19 2.669 -4.629 3.807 1.00 0.00 C ATOM 217 C GLY A 19 1.640 -4.563 4.917 1.00 0.00 C ATOM 218 O GLY A 19 1.215 -5.593 5.442 1.00 0.00 O ATOM 0 H GLY A 19 3.352 -2.649 3.881 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.169 -4.516 2.845 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.138 -5.613 3.808 1.00 0.00 H new ATOM 222 N LYS A 20 1.237 -3.349 5.279 1.00 0.00 N ATOM 223 CA LYS A 20 0.251 -3.152 6.334 1.00 0.00 C ATOM 224 C LYS A 20 -1.134 -2.906 5.746 1.00 0.00 C ATOM 225 O LYS A 20 -1.294 -2.109 4.821 1.00 0.00 O ATOM 226 CB LYS A 20 0.656 -1.975 7.225 1.00 0.00 C ATOM 227 CG LYS A 20 0.112 -2.068 8.640 1.00 0.00 C ATOM 228 CD LYS A 20 0.425 -0.815 9.441 1.00 0.00 C ATOM 229 CE LYS A 20 -0.523 -0.656 10.620 1.00 0.00 C ATOM 230 NZ LYS A 20 -0.558 0.747 11.117 1.00 0.00 N ATOM 0 H LYS A 20 1.579 -2.486 4.856 1.00 0.00 H new ATOM 0 HA LYS A 20 0.214 -4.060 6.936 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.744 -1.919 7.266 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.306 -1.048 6.770 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.967 -2.220 8.607 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.541 -2.937 9.139 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.452 -0.860 9.802 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.353 0.059 8.794 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.526 -0.961 10.323 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.213 -1.320 11.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.215 0.814 11.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.394 1.030 11.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.878 1.378 10.354 1.00 0.00 H new ATOM 244 N VAL A 21 -2.133 -3.594 6.289 1.00 0.00 N ATOM 245 CA VAL A 21 -3.506 -3.447 5.819 1.00 0.00 C ATOM 246 C VAL A 21 -4.184 -2.247 6.469 1.00 0.00 C ATOM 247 O VAL A 21 -4.074 -2.037 7.678 1.00 0.00 O ATOM 248 CB VAL A 21 -4.336 -4.712 6.109 1.00 0.00 C ATOM 249 CG1 VAL A 21 -5.760 -4.545 5.599 1.00 0.00 C ATOM 250 CG2 VAL A 21 -3.679 -5.935 5.488 1.00 0.00 C ATOM 0 H VAL A 21 -2.018 -4.258 7.054 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.457 -3.292 4.741 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.377 -4.859 7.188 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.331 -5.448 5.813 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.227 -3.694 6.096 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.743 -4.372 4.523 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.279 -6.819 5.703 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.606 -5.800 4.409 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.681 -6.064 5.906 1.00 0.00 H new ATOM 260 N PHE A 22 -4.887 -1.461 5.660 1.00 0.00 N ATOM 261 CA PHE A 22 -5.584 -0.280 6.156 1.00 0.00 C ATOM 262 C PHE A 22 -7.083 -0.382 5.892 1.00 0.00 C ATOM 263 O PHE A 22 -7.513 -1.001 4.918 1.00 0.00 O ATOM 264 CB PHE A 22 -5.023 0.983 5.499 1.00 0.00 C ATOM 265 CG PHE A 22 -3.620 1.308 5.926 1.00 0.00 C ATOM 266 CD1 PHE A 22 -2.544 0.604 5.410 1.00 0.00 C ATOM 267 CD2 PHE A 22 -3.377 2.318 6.842 1.00 0.00 C ATOM 268 CE1 PHE A 22 -1.252 0.901 5.801 1.00 0.00 C ATOM 269 CE2 PHE A 22 -2.088 2.620 7.237 1.00 0.00 C ATOM 270 CZ PHE A 22 -1.024 1.911 6.715 1.00 0.00 C ATOM 0 H PHE A 22 -4.989 -1.621 4.658 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.426 -0.221 7.233 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.046 0.860 4.416 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.671 1.826 5.738 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.717 -0.186 4.694 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.205 2.876 7.253 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.422 0.344 5.392 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.913 3.409 7.953 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.015 2.146 7.021 1.00 0.00 H new ATOM 280 N THR A 23 -7.875 0.230 6.767 1.00 0.00 N ATOM 281 CA THR A 23 -9.326 0.207 6.630 1.00 0.00 C ATOM 282 C THR A 23 -9.797 1.225 5.598 1.00 0.00 C ATOM 283 O THR A 23 -10.743 0.975 4.850 1.00 0.00 O ATOM 284 CB THR A 23 -10.022 0.497 7.974 1.00 0.00 C ATOM 285 OG1 THR A 23 -9.468 -0.334 9.000 1.00 0.00 O ATOM 286 CG2 THR A 23 -11.520 0.254 7.871 1.00 0.00 C ATOM 0 H THR A 23 -7.536 0.748 7.578 1.00 0.00 H new ATOM 0 HA THR A 23 -9.596 -0.795 6.298 1.00 0.00 H new ATOM 0 HB THR A 23 -9.857 1.545 8.226 1.00 0.00 H new ATOM 0 HG1 THR A 23 -9.914 -0.143 9.852 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.990 0.465 8.832 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.943 0.908 7.109 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.702 -0.786 7.599 1.00 0.00 H new ATOM 294 N HIS A 24 -9.131 2.375 5.561 1.00 0.00 N ATOM 295 CA HIS A 24 -9.481 3.432 4.618 1.00 0.00 C ATOM 296 C HIS A 24 -8.350 3.667 3.621 1.00 0.00 C ATOM 297 O HIS A 24 -7.240 4.041 4.002 1.00 0.00 O ATOM 298 CB HIS A 24 -9.796 4.728 5.365 1.00 0.00 C ATOM 299 CG HIS A 24 -10.817 5.582 4.679 1.00 0.00 C ATOM 300 ND1 HIS A 24 -10.510 6.434 3.640 1.00 0.00 N ATOM 301 CD2 HIS A 24 -12.148 5.710 4.889 1.00 0.00 C ATOM 302 CE1 HIS A 24 -11.608 7.051 3.241 1.00 0.00 C ATOM 303 NE2 HIS A 24 -12.616 6.629 3.982 1.00 0.00 N ATOM 0 H HIS A 24 -8.346 2.599 6.173 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.367 3.115 4.068 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.152 4.483 6.366 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.877 5.301 5.485 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -12.733 5.187 5.631 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.670 7.777 2.444 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -13.585 6.936 3.895 1.00 0.00 H new ATOM 311 N LYS A 25 -8.638 3.445 2.343 1.00 0.00 N ATOM 312 CA LYS A 25 -7.647 3.633 1.291 1.00 0.00 C ATOM 313 C LYS A 25 -6.837 4.903 1.527 1.00 0.00 C ATOM 314 O LYS A 25 -5.615 4.912 1.372 1.00 0.00 O ATOM 315 CB LYS A 25 -8.331 3.698 -0.077 1.00 0.00 C ATOM 316 CG LYS A 25 -9.265 4.886 -0.233 1.00 0.00 C ATOM 317 CD LYS A 25 -10.303 4.640 -1.315 1.00 0.00 C ATOM 318 CE LYS A 25 -11.233 5.833 -1.477 1.00 0.00 C ATOM 319 NZ LYS A 25 -12.317 5.833 -0.457 1.00 0.00 N ATOM 0 H LYS A 25 -9.551 3.134 2.011 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.967 2.781 1.310 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.568 3.742 -0.854 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.895 2.779 -0.236 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.766 5.083 0.715 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.686 5.776 -0.479 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.802 4.437 -2.262 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.887 3.754 -1.066 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.658 6.755 -1.396 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.673 5.818 -2.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.929 6.661 -0.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.882 4.965 -0.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.899 5.873 0.494 1.00 0.00 H new ATOM 333 N THR A 26 -7.524 5.977 1.905 1.00 0.00 N ATOM 334 CA THR A 26 -6.869 7.252 2.163 1.00 0.00 C ATOM 335 C THR A 26 -5.794 7.111 3.235 1.00 0.00 C ATOM 336 O THR A 26 -4.666 7.571 3.061 1.00 0.00 O ATOM 337 CB THR A 26 -7.882 8.325 2.606 1.00 0.00 C ATOM 338 OG1 THR A 26 -8.938 8.427 1.645 1.00 0.00 O ATOM 339 CG2 THR A 26 -7.203 9.677 2.766 1.00 0.00 C ATOM 0 H THR A 26 -8.535 5.988 2.039 1.00 0.00 H new ATOM 0 HA THR A 26 -6.406 7.564 1.227 1.00 0.00 H new ATOM 0 HB THR A 26 -8.295 8.028 3.570 1.00 0.00 H new ATOM 0 HG1 THR A 26 -9.579 9.110 1.934 1.00 0.00 H new ATOM 0 HG21 THR A 26 -7.938 10.418 3.079 1.00 0.00 H new ATOM 0 HG22 THR A 26 -6.418 9.603 3.519 1.00 0.00 H new ATOM 0 HG23 THR A 26 -6.765 9.979 1.815 1.00 0.00 H new ATOM 347 N ASN A 27 -6.152 6.472 4.344 1.00 0.00 N ATOM 348 CA ASN A 27 -5.217 6.271 5.445 1.00 0.00 C ATOM 349 C ASN A 27 -3.920 5.638 4.949 1.00 0.00 C ATOM 350 O ASN A 27 -2.826 6.091 5.289 1.00 0.00 O ATOM 351 CB ASN A 27 -5.848 5.387 6.523 1.00 0.00 C ATOM 352 CG ASN A 27 -4.929 5.178 7.711 1.00 0.00 C ATOM 353 OD1 ASN A 27 -3.800 5.667 7.730 1.00 0.00 O ATOM 354 ND2 ASN A 27 -5.411 4.448 8.710 1.00 0.00 N ATOM 0 H ASN A 27 -7.082 6.085 4.504 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.985 7.246 5.873 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.779 5.842 6.863 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -6.105 4.420 6.091 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.839 4.273 9.536 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.353 4.062 8.651 1.00 0.00 H new ATOM 361 N LEU A 28 -4.050 4.591 4.143 1.00 0.00 N ATOM 362 CA LEU A 28 -2.888 3.896 3.598 1.00 0.00 C ATOM 363 C LEU A 28 -2.016 4.848 2.786 1.00 0.00 C ATOM 364 O LEU A 28 -0.812 4.956 3.023 1.00 0.00 O ATOM 365 CB LEU A 28 -3.335 2.723 2.723 1.00 0.00 C ATOM 366 CG LEU A 28 -2.275 2.143 1.786 1.00 0.00 C ATOM 367 CD1 LEU A 28 -1.161 1.483 2.584 1.00 0.00 C ATOM 368 CD2 LEU A 28 -2.904 1.149 0.821 1.00 0.00 C ATOM 0 H LEU A 28 -4.948 4.204 3.852 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.299 3.515 4.432 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.691 1.925 3.374 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.185 3.047 2.122 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.844 2.959 1.206 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.416 1.076 1.901 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.692 2.222 3.234 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.576 0.678 3.190 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.135 0.746 0.161 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.362 0.336 1.384 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.666 1.652 0.225 1.00 0.00 H new ATOM 380 N ILE A 29 -2.631 5.536 1.830 1.00 0.00 N ATOM 381 CA ILE A 29 -1.911 6.481 0.986 1.00 0.00 C ATOM 382 C ILE A 29 -1.094 7.457 1.826 1.00 0.00 C ATOM 383 O ILE A 29 0.051 7.767 1.498 1.00 0.00 O ATOM 384 CB ILE A 29 -2.873 7.277 0.085 1.00 0.00 C ATOM 385 CG1 ILE A 29 -3.691 6.326 -0.790 1.00 0.00 C ATOM 386 CG2 ILE A 29 -2.097 8.263 -0.777 1.00 0.00 C ATOM 387 CD1 ILE A 29 -5.015 6.905 -1.239 1.00 0.00 C ATOM 0 H ILE A 29 -3.626 5.457 1.621 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.239 5.895 0.358 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.559 7.839 0.718 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.104 6.058 -1.669 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.875 5.405 -0.237 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.790 8.818 -1.409 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.554 8.958 -0.136 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.390 7.720 -1.404 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.541 6.176 -1.855 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.621 7.147 -0.366 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.838 7.810 -1.820 1.00 0.00 H new ATOM 399 N ILE A 30 -1.691 7.937 2.913 1.00 0.00 N ATOM 400 CA ILE A 30 -1.017 8.875 3.802 1.00 0.00 C ATOM 401 C ILE A 30 0.141 8.206 4.532 1.00 0.00 C ATOM 402 O ILE A 30 1.152 8.843 4.832 1.00 0.00 O ATOM 403 CB ILE A 30 -1.991 9.465 4.839 1.00 0.00 C ATOM 404 CG1 ILE A 30 -3.147 10.181 4.136 1.00 0.00 C ATOM 405 CG2 ILE A 30 -1.258 10.419 5.770 1.00 0.00 C ATOM 406 CD1 ILE A 30 -4.290 10.536 5.062 1.00 0.00 C ATOM 0 H ILE A 30 -2.639 7.692 3.198 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.631 9.681 3.177 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.402 8.650 5.435 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.770 11.092 3.671 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.523 9.546 3.334 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -1.959 10.828 6.497 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -0.466 9.882 6.292 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -0.823 11.232 5.189 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -5.073 11.041 4.496 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -4.693 9.627 5.508 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -3.928 11.197 5.850 1.00 0.00 H new ATOM 418 N HIS A 31 -0.011 6.916 4.816 1.00 0.00 N ATOM 419 CA HIS A 31 1.024 6.158 5.510 1.00 0.00 C ATOM 420 C HIS A 31 2.237 5.944 4.609 1.00 0.00 C ATOM 421 O HIS A 31 3.363 6.270 4.981 1.00 0.00 O ATOM 422 CB HIS A 31 0.474 4.809 5.974 1.00 0.00 C ATOM 423 CG HIS A 31 1.514 3.734 6.055 1.00 0.00 C ATOM 424 ND1 HIS A 31 2.044 3.287 7.247 1.00 0.00 N ATOM 425 CD2 HIS A 31 2.120 3.014 5.082 1.00 0.00 C ATOM 426 CE1 HIS A 31 2.932 2.341 7.004 1.00 0.00 C ATOM 427 NE2 HIS A 31 2.998 2.156 5.698 1.00 0.00 N ATOM 0 H HIS A 31 -0.841 6.374 4.576 1.00 0.00 H new ATOM 0 HA HIS A 31 1.338 6.733 6.382 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.013 4.932 6.954 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.312 4.492 5.289 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.946 3.098 4.020 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.507 1.809 7.747 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.603 1.485 5.224 1.00 0.00 H new ATOM 435 N GLN A 32 1.997 5.393 3.423 1.00 0.00 N ATOM 436 CA GLN A 32 3.070 5.134 2.470 1.00 0.00 C ATOM 437 C GLN A 32 4.084 6.273 2.470 1.00 0.00 C ATOM 438 O GLN A 32 5.249 6.081 2.120 1.00 0.00 O ATOM 439 CB GLN A 32 2.497 4.943 1.065 1.00 0.00 C ATOM 440 CG GLN A 32 1.640 3.696 0.921 1.00 0.00 C ATOM 441 CD GLN A 32 1.091 3.525 -0.482 1.00 0.00 C ATOM 442 OE1 GLN A 32 1.304 4.369 -1.352 1.00 0.00 O ATOM 443 NE2 GLN A 32 0.380 2.426 -0.709 1.00 0.00 N ATOM 0 H GLN A 32 1.070 5.118 3.100 1.00 0.00 H new ATOM 0 HA GLN A 32 3.580 4.219 2.773 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.899 5.816 0.804 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.319 4.893 0.350 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.233 2.820 1.185 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.812 3.745 1.628 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.228 1.753 0.042 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.014 2.256 -1.634 1.00 0.00 H new ATOM 452 N LYS A 33 3.633 7.459 2.863 1.00 0.00 N ATOM 453 CA LYS A 33 4.501 8.631 2.909 1.00 0.00 C ATOM 454 C LYS A 33 5.720 8.371 3.787 1.00 0.00 C ATOM 455 O LYS A 33 6.849 8.683 3.406 1.00 0.00 O ATOM 456 CB LYS A 33 3.728 9.842 3.436 1.00 0.00 C ATOM 457 CG LYS A 33 2.569 10.258 2.547 1.00 0.00 C ATOM 458 CD LYS A 33 2.280 11.745 2.665 1.00 0.00 C ATOM 459 CE LYS A 33 0.905 12.091 2.117 1.00 0.00 C ATOM 460 NZ LYS A 33 0.630 13.553 2.190 1.00 0.00 N ATOM 0 H LYS A 33 2.671 7.635 3.154 1.00 0.00 H new ATOM 0 HA LYS A 33 4.844 8.839 1.895 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.348 9.614 4.432 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.414 10.683 3.541 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.799 10.012 1.510 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.679 9.691 2.819 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.343 12.047 3.710 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.041 12.308 2.124 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.833 11.759 1.081 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.144 11.550 2.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.317 13.748 1.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.673 13.865 3.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.341 14.068 1.633 1.00 0.00 H new ATOM 474 N ILE A 34 5.486 7.796 4.962 1.00 0.00 N ATOM 475 CA ILE A 34 6.566 7.492 5.892 1.00 0.00 C ATOM 476 C ILE A 34 7.738 6.829 5.177 1.00 0.00 C ATOM 477 O ILE A 34 8.885 6.935 5.611 1.00 0.00 O ATOM 478 CB ILE A 34 6.086 6.571 7.030 1.00 0.00 C ATOM 479 CG1 ILE A 34 5.858 5.152 6.505 1.00 0.00 C ATOM 480 CG2 ILE A 34 4.813 7.122 7.656 1.00 0.00 C ATOM 481 CD1 ILE A 34 5.796 4.107 7.597 1.00 0.00 C ATOM 0 H ILE A 34 4.558 7.531 5.292 1.00 0.00 H new ATOM 0 HA ILE A 34 6.893 8.441 6.316 1.00 0.00 H new ATOM 0 HB ILE A 34 6.858 6.534 7.798 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.928 5.128 5.937 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.660 4.896 5.813 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.486 6.460 8.458 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.007 8.115 8.061 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.033 7.186 6.898 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.632 3.125 7.152 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.735 4.103 8.150 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.976 4.339 8.276 1.00 0.00 H new ATOM 493 N HIS A 35 7.441 6.146 4.075 1.00 0.00 N ATOM 494 CA HIS A 35 8.471 5.467 3.297 1.00 0.00 C ATOM 495 C HIS A 35 9.237 6.460 2.428 1.00 0.00 C ATOM 496 O HIS A 35 10.451 6.340 2.251 1.00 0.00 O ATOM 497 CB HIS A 35 7.845 4.382 2.421 1.00 0.00 C ATOM 498 CG HIS A 35 7.380 3.184 3.191 1.00 0.00 C ATOM 499 ND1 HIS A 35 8.228 2.176 3.599 1.00 0.00 N ATOM 500 CD2 HIS A 35 6.147 2.838 3.629 1.00 0.00 C ATOM 501 CE1 HIS A 35 7.536 1.261 4.254 1.00 0.00 C ATOM 502 NE2 HIS A 35 6.271 1.638 4.287 1.00 0.00 N ATOM 0 H HIS A 35 6.497 6.048 3.702 1.00 0.00 H new ATOM 0 HA HIS A 35 9.171 5.003 3.992 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.999 4.807 1.880 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.573 4.064 1.675 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.236 3.400 3.488 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.937 0.357 4.689 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.510 1.122 4.729 1.00 0.00 H new