USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 206 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 90:sc= -0.41 USER MOD Set 1.2: A 18 CYS SG : rot -48:sc= 1.13 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.24 K(o=-3.6,f=-6.6) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -2.06 K(o=-3.6,f=-8.6!) 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 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -2.02 K(o=-2,f=-3.4) USER MOD Single : A 30 LYS NZ :NH3+ -152:sc= -1.06 (180deg=-2.17!) USER MOD Single : A 32 GLN : amide:sc= -0.0166 X(o=-0.017,f=-0.038) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -7:sc= 0.733 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -9.945 -0.753 -5.863 1.00 0.00 N ATOM 125 CA PRO A 12 -10.099 0.007 -7.107 1.00 0.00 C ATOM 126 C PRO A 12 -8.849 0.807 -7.456 1.00 0.00 C ATOM 127 O PRO A 12 -8.619 1.141 -8.619 1.00 0.00 O ATOM 128 CB PRO A 12 -11.269 0.947 -6.805 1.00 0.00 C ATOM 129 CG PRO A 12 -11.259 1.101 -5.324 1.00 0.00 C ATOM 130 CD PRO A 12 -10.776 -0.213 -4.774 1.00 0.00 C ATOM 0 HA PRO A 12 -10.268 -0.644 -7.965 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.143 1.908 -7.304 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.213 0.528 -7.153 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.602 1.916 -5.021 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.255 1.338 -4.950 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.200 -0.078 -3.858 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.606 -0.878 -4.534 1.00 0.00 H new ATOM 138 N TYR A 13 -8.045 1.111 -6.444 1.00 0.00 N ATOM 139 CA TYR A 13 -6.819 1.874 -6.644 1.00 0.00 C ATOM 140 C TYR A 13 -5.614 1.125 -6.085 1.00 0.00 C ATOM 141 O TYR A 13 -5.532 0.866 -4.884 1.00 0.00 O ATOM 142 CB TYR A 13 -6.934 3.247 -5.979 1.00 0.00 C ATOM 143 CG TYR A 13 -8.221 3.971 -6.302 1.00 0.00 C ATOM 144 CD1 TYR A 13 -8.364 4.678 -7.490 1.00 0.00 C ATOM 145 CD2 TYR A 13 -9.294 3.948 -5.420 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.538 5.341 -7.789 1.00 0.00 C ATOM 147 CE2 TYR A 13 -10.473 4.607 -5.712 1.00 0.00 C ATOM 148 CZ TYR A 13 -10.590 5.303 -6.897 1.00 0.00 C ATOM 149 OH TYR A 13 -11.762 5.961 -7.192 1.00 0.00 O ATOM 0 H TYR A 13 -8.220 0.841 -5.476 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.675 2.008 -7.716 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.857 3.126 -4.899 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.092 3.864 -6.291 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.543 4.709 -8.191 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.205 3.406 -4.490 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.632 5.886 -8.716 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.298 4.577 -5.016 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.402 5.834 -6.461 1.00 0.00 H new ATOM 159 N ILE A 14 -4.680 0.780 -6.965 1.00 0.00 N ATOM 160 CA ILE A 14 -3.477 0.062 -6.560 1.00 0.00 C ATOM 161 C ILE A 14 -2.220 0.797 -7.012 1.00 0.00 C ATOM 162 O ILE A 14 -2.132 1.258 -8.151 1.00 0.00 O ATOM 163 CB ILE A 14 -3.456 -1.367 -7.132 1.00 0.00 C ATOM 164 CG1 ILE A 14 -4.669 -2.157 -6.635 1.00 0.00 C ATOM 165 CG2 ILE A 14 -2.164 -2.073 -6.747 1.00 0.00 C ATOM 166 CD1 ILE A 14 -5.049 -3.311 -7.536 1.00 0.00 C ATOM 0 H ILE A 14 -4.733 0.986 -7.963 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.492 0.009 -5.471 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.505 -1.308 -8.219 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -4.459 -2.540 -5.637 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -5.520 -1.482 -6.544 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.164 -3.082 -7.159 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.314 -1.519 -7.145 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -2.087 -2.124 -5.661 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.916 -3.826 -7.122 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.291 -2.933 -8.529 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.214 -4.008 -7.607 1.00 0.00 H new ATOM 178 N CYS A 15 -1.247 0.903 -6.113 1.00 0.00 N ATOM 179 CA CYS A 15 0.007 1.580 -6.418 1.00 0.00 C ATOM 180 C CYS A 15 0.925 0.681 -7.241 1.00 0.00 C ATOM 181 O CYS A 15 1.458 -0.307 -6.737 1.00 0.00 O ATOM 182 CB CYS A 15 0.711 2.000 -5.126 1.00 0.00 C ATOM 183 SG CYS A 15 2.219 2.989 -5.389 1.00 0.00 S ATOM 0 H CYS A 15 -1.304 0.528 -5.166 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.223 2.469 -7.005 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.014 2.574 -4.515 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.970 1.106 -4.559 1.00 0.00 H new ATOM 0 HG CYS A 15 1.910 4.251 -5.423 1.00 0.00 H new ATOM 188 N ALA A 16 1.104 1.031 -8.511 1.00 0.00 N ATOM 189 CA ALA A 16 1.958 0.258 -9.403 1.00 0.00 C ATOM 190 C ALA A 16 3.420 0.347 -8.978 1.00 0.00 C ATOM 191 O ALA A 16 4.182 -0.604 -9.141 1.00 0.00 O ATOM 192 CB ALA A 16 1.794 0.737 -10.838 1.00 0.00 C ATOM 0 H ALA A 16 0.669 1.845 -8.945 1.00 0.00 H new ATOM 0 HA ALA A 16 1.652 -0.786 -9.343 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.438 0.150 -11.493 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.756 0.615 -11.146 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.071 1.789 -10.904 1.00 0.00 H new ATOM 198 N GLU A 17 3.804 1.498 -8.433 1.00 0.00 N ATOM 199 CA GLU A 17 5.175 1.710 -7.986 1.00 0.00 C ATOM 200 C GLU A 17 5.638 0.568 -7.086 1.00 0.00 C ATOM 201 O GLU A 17 6.652 -0.077 -7.353 1.00 0.00 O ATOM 202 CB GLU A 17 5.291 3.041 -7.240 1.00 0.00 C ATOM 203 CG GLU A 17 4.875 4.243 -8.071 1.00 0.00 C ATOM 204 CD GLU A 17 5.990 4.747 -8.967 1.00 0.00 C ATOM 205 OE1 GLU A 17 6.591 3.922 -9.687 1.00 0.00 O ATOM 206 OE2 GLU A 17 6.262 5.966 -8.948 1.00 0.00 O ATOM 0 H GLU A 17 3.185 2.296 -8.291 1.00 0.00 H new ATOM 0 HA GLU A 17 5.817 1.737 -8.867 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.674 3.000 -6.342 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.322 3.176 -6.912 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.014 3.976 -8.684 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.556 5.046 -7.407 1.00 0.00 H new ATOM 213 N CYS A 18 4.887 0.325 -6.016 1.00 0.00 N ATOM 214 CA CYS A 18 5.218 -0.738 -5.075 1.00 0.00 C ATOM 215 C CYS A 18 4.253 -1.911 -5.217 1.00 0.00 C ATOM 216 O CYS A 18 4.668 -3.068 -5.263 1.00 0.00 O ATOM 217 CB CYS A 18 5.184 -0.206 -3.641 1.00 0.00 C ATOM 218 SG CYS A 18 3.595 0.545 -3.164 1.00 0.00 S ATOM 0 H CYS A 18 4.045 0.850 -5.780 1.00 0.00 H new ATOM 0 HA CYS A 18 6.224 -1.090 -5.302 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.407 -1.024 -2.956 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.974 0.535 -3.521 1.00 0.00 H new ATOM 0 HG CYS A 18 3.213 1.375 -4.088 1.00 0.00 H new ATOM 223 N GLY A 19 2.962 -1.603 -5.287 1.00 0.00 N ATOM 224 CA GLY A 19 1.957 -2.642 -5.423 1.00 0.00 C ATOM 225 C GLY A 19 0.995 -2.676 -4.253 1.00 0.00 C ATOM 226 O GLY A 19 0.341 -3.689 -4.005 1.00 0.00 O ATOM 0 H GLY A 19 2.594 -0.653 -5.252 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.397 -2.483 -6.345 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.450 -3.610 -5.512 1.00 0.00 H new ATOM 230 N LYS A 20 0.909 -1.565 -3.528 1.00 0.00 N ATOM 231 CA LYS A 20 0.021 -1.471 -2.375 1.00 0.00 C ATOM 232 C LYS A 20 -1.426 -1.279 -2.818 1.00 0.00 C ATOM 233 O LYS A 20 -1.703 -0.545 -3.767 1.00 0.00 O ATOM 234 CB LYS A 20 0.446 -0.311 -1.471 1.00 0.00 C ATOM 235 CG LYS A 20 1.483 -0.700 -0.431 1.00 0.00 C ATOM 236 CD LYS A 20 2.192 0.520 0.133 1.00 0.00 C ATOM 237 CE LYS A 20 3.615 0.190 0.558 1.00 0.00 C ATOM 238 NZ LYS A 20 3.648 -0.600 1.819 1.00 0.00 N ATOM 0 H LYS A 20 1.443 -0.717 -3.719 1.00 0.00 H new ATOM 0 HA LYS A 20 0.092 -2.404 -1.816 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.847 0.492 -2.089 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.434 0.085 -0.964 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.000 -1.248 0.378 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.215 -1.372 -0.879 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.209 1.311 -0.617 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.635 0.903 0.988 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.110 -0.371 -0.235 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.177 1.114 0.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.635 -0.805 2.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.198 -0.055 2.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.134 -1.493 1.682 1.00 0.00 H new ATOM 252 N ALA A 21 -2.345 -1.942 -2.124 1.00 0.00 N ATOM 253 CA ALA A 21 -3.764 -1.841 -2.444 1.00 0.00 C ATOM 254 C ALA A 21 -4.432 -0.736 -1.634 1.00 0.00 C ATOM 255 O ALA A 21 -4.455 -0.782 -0.403 1.00 0.00 O ATOM 256 CB ALA A 21 -4.457 -3.173 -2.197 1.00 0.00 C ATOM 0 H ALA A 21 -2.133 -2.555 -1.337 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.856 -1.587 -3.500 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.516 -3.083 -2.440 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.005 -3.940 -2.825 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.348 -3.451 -1.149 1.00 0.00 H new ATOM 262 N PHE A 22 -4.975 0.257 -2.330 1.00 0.00 N ATOM 263 CA PHE A 22 -5.643 1.375 -1.675 1.00 0.00 C ATOM 264 C PHE A 22 -7.087 1.501 -2.151 1.00 0.00 C ATOM 265 O PHE A 22 -7.394 1.248 -3.317 1.00 0.00 O ATOM 266 CB PHE A 22 -4.889 2.678 -1.947 1.00 0.00 C ATOM 267 CG PHE A 22 -3.474 2.668 -1.443 1.00 0.00 C ATOM 268 CD1 PHE A 22 -3.203 2.846 -0.096 1.00 0.00 C ATOM 269 CD2 PHE A 22 -2.415 2.482 -2.317 1.00 0.00 C ATOM 270 CE1 PHE A 22 -1.902 2.837 0.371 1.00 0.00 C ATOM 271 CE2 PHE A 22 -1.112 2.471 -1.856 1.00 0.00 C ATOM 272 CZ PHE A 22 -0.855 2.650 -0.510 1.00 0.00 C ATOM 0 H PHE A 22 -4.965 0.310 -3.349 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.648 1.184 -0.602 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.883 2.867 -3.020 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.427 3.504 -1.481 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.018 2.994 0.597 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.610 2.344 -3.370 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.705 2.976 1.424 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.295 2.323 -2.547 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.162 2.644 -0.148 1.00 0.00 H new ATOM 282 N THR A 23 -7.973 1.894 -1.240 1.00 0.00 N ATOM 283 CA THR A 23 -9.385 2.052 -1.565 1.00 0.00 C ATOM 284 C THR A 23 -9.724 3.512 -1.844 1.00 0.00 C ATOM 285 O THR A 23 -10.535 3.814 -2.719 1.00 0.00 O ATOM 286 CB THR A 23 -10.284 1.535 -0.427 1.00 0.00 C ATOM 287 OG1 THR A 23 -11.659 1.596 -0.823 1.00 0.00 O ATOM 288 CG2 THR A 23 -10.080 2.355 0.839 1.00 0.00 C ATOM 0 H THR A 23 -7.737 2.109 -0.271 1.00 0.00 H new ATOM 0 HA THR A 23 -9.572 1.461 -2.462 1.00 0.00 H new ATOM 0 HB THR A 23 -10.011 0.500 -0.220 1.00 0.00 H new ATOM 0 HG1 THR A 23 -12.224 1.264 -0.095 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.726 1.971 1.629 1.00 0.00 H new ATOM 0 HG22 THR A 23 -9.039 2.284 1.155 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.329 3.398 0.641 1.00 0.00 H new ATOM 296 N ILE A 24 -9.099 4.413 -1.094 1.00 0.00 N ATOM 297 CA ILE A 24 -9.335 5.842 -1.262 1.00 0.00 C ATOM 298 C ILE A 24 -8.383 6.438 -2.294 1.00 0.00 C ATOM 299 O ILE A 24 -7.187 6.579 -2.042 1.00 0.00 O ATOM 300 CB ILE A 24 -9.171 6.600 0.068 1.00 0.00 C ATOM 301 CG1 ILE A 24 -9.927 5.880 1.187 1.00 0.00 C ATOM 302 CG2 ILE A 24 -9.663 8.033 -0.075 1.00 0.00 C ATOM 303 CD1 ILE A 24 -9.738 6.512 2.548 1.00 0.00 C ATOM 0 H ILE A 24 -8.426 4.179 -0.364 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.362 5.954 -1.610 1.00 0.00 H new ATOM 0 HB ILE A 24 -8.113 6.624 0.328 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -10.990 5.867 0.946 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -9.596 4.842 1.228 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -9.541 8.556 0.873 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -9.085 8.541 -0.847 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -10.717 8.030 -0.354 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -10.302 5.950 3.292 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -8.680 6.501 2.810 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -10.095 7.542 2.524 1.00 0.00 H new ATOM 315 N ARG A 25 -8.924 6.789 -3.457 1.00 0.00 N ATOM 316 CA ARG A 25 -8.124 7.371 -4.527 1.00 0.00 C ATOM 317 C ARG A 25 -7.074 8.324 -3.964 1.00 0.00 C ATOM 318 O ARG A 25 -5.943 8.374 -4.449 1.00 0.00 O ATOM 319 CB ARG A 25 -9.022 8.112 -5.519 1.00 0.00 C ATOM 320 CG ARG A 25 -9.690 9.345 -4.932 1.00 0.00 C ATOM 321 CD ARG A 25 -10.744 9.909 -5.871 1.00 0.00 C ATOM 322 NE ARG A 25 -10.149 10.647 -6.982 1.00 0.00 N ATOM 323 CZ ARG A 25 -10.808 10.965 -8.091 1.00 0.00 C ATOM 324 NH1 ARG A 25 -12.078 10.611 -8.235 1.00 0.00 N ATOM 325 NH2 ARG A 25 -10.197 11.638 -9.057 1.00 0.00 N ATOM 0 H ARG A 25 -9.913 6.680 -3.681 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.613 6.561 -5.046 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.428 8.408 -6.383 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.791 7.429 -5.880 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.151 9.091 -3.977 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.937 10.106 -4.730 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.354 9.095 -6.262 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -11.411 10.568 -5.314 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.174 10.934 -6.902 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.550 10.094 -7.494 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.582 10.856 -9.087 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.220 11.912 -8.949 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.704 11.882 -9.908 1.00 0.00 H new ATOM 339 N SER A 26 -7.456 9.079 -2.939 1.00 0.00 N ATOM 340 CA SER A 26 -6.550 10.034 -2.313 1.00 0.00 C ATOM 341 C SER A 26 -5.424 9.313 -1.578 1.00 0.00 C ATOM 342 O SER A 26 -4.251 9.647 -1.735 1.00 0.00 O ATOM 343 CB SER A 26 -7.315 10.934 -1.341 1.00 0.00 C ATOM 344 OG SER A 26 -7.888 12.041 -2.014 1.00 0.00 O ATOM 0 H SER A 26 -8.387 9.048 -2.524 1.00 0.00 H new ATOM 0 HA SER A 26 -6.112 10.650 -3.098 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.099 10.359 -0.848 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.641 11.288 -0.561 1.00 0.00 H new ATOM 0 HG SER A 26 -8.373 12.600 -1.371 1.00 0.00 H new ATOM 350 N ASN A 27 -5.792 8.320 -0.774 1.00 0.00 N ATOM 351 CA ASN A 27 -4.814 7.551 -0.013 1.00 0.00 C ATOM 352 C ASN A 27 -3.643 7.133 -0.898 1.00 0.00 C ATOM 353 O ASN A 27 -2.503 7.047 -0.438 1.00 0.00 O ATOM 354 CB ASN A 27 -5.472 6.312 0.598 1.00 0.00 C ATOM 355 CG ASN A 27 -6.184 6.620 1.902 1.00 0.00 C ATOM 356 OD1 ASN A 27 -6.768 7.692 2.065 1.00 0.00 O ATOM 357 ND2 ASN A 27 -6.138 5.679 2.837 1.00 0.00 N ATOM 0 H ASN A 27 -6.760 8.029 -0.633 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.434 8.185 0.788 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.185 5.895 -0.113 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.713 5.549 0.773 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.598 5.829 3.735 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.642 4.806 2.658 1.00 0.00 H new ATOM 364 N LEU A 28 -3.931 6.875 -2.168 1.00 0.00 N ATOM 365 CA LEU A 28 -2.902 6.467 -3.119 1.00 0.00 C ATOM 366 C LEU A 28 -2.089 7.668 -3.590 1.00 0.00 C ATOM 367 O LEU A 28 -0.877 7.571 -3.785 1.00 0.00 O ATOM 368 CB LEU A 28 -3.539 5.765 -4.320 1.00 0.00 C ATOM 369 CG LEU A 28 -2.620 5.514 -5.515 1.00 0.00 C ATOM 370 CD1 LEU A 28 -1.542 4.502 -5.157 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.424 5.037 -6.716 1.00 0.00 C ATOM 0 H LEU A 28 -4.869 6.941 -2.564 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.230 5.773 -2.614 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.938 4.807 -3.986 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.386 6.362 -4.658 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.134 6.454 -5.778 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.897 4.336 -6.020 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.946 4.883 -4.327 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.009 3.561 -4.867 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.753 4.863 -7.557 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.938 4.109 -6.464 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.158 5.796 -6.988 1.00 0.00 H new ATOM 383 N ILE A 29 -2.763 8.799 -3.768 1.00 0.00 N ATOM 384 CA ILE A 29 -2.101 10.020 -4.212 1.00 0.00 C ATOM 385 C ILE A 29 -1.079 10.497 -3.186 1.00 0.00 C ATOM 386 O ILE A 29 0.095 10.684 -3.503 1.00 0.00 O ATOM 387 CB ILE A 29 -3.117 11.149 -4.470 1.00 0.00 C ATOM 388 CG1 ILE A 29 -4.143 10.711 -5.518 1.00 0.00 C ATOM 389 CG2 ILE A 29 -2.401 12.413 -4.919 1.00 0.00 C ATOM 390 CD1 ILE A 29 -5.424 11.514 -5.481 1.00 0.00 C ATOM 0 H ILE A 29 -3.766 8.896 -3.612 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.591 9.780 -5.145 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.644 11.364 -3.540 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.698 10.798 -6.509 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.379 9.658 -5.366 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.132 13.201 -5.097 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.705 12.732 -4.143 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.852 12.213 -5.839 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.105 11.149 -6.250 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.892 11.408 -4.502 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.200 12.565 -5.664 1.00 0.00 H new ATOM 402 N LYS A 30 -1.533 10.689 -1.952 1.00 0.00 N ATOM 403 CA LYS A 30 -0.659 11.140 -0.876 1.00 0.00 C ATOM 404 C LYS A 30 0.537 10.207 -0.719 1.00 0.00 C ATOM 405 O LYS A 30 1.602 10.619 -0.258 1.00 0.00 O ATOM 406 CB LYS A 30 -1.435 11.218 0.441 1.00 0.00 C ATOM 407 CG LYS A 30 -2.225 9.960 0.756 1.00 0.00 C ATOM 408 CD LYS A 30 -1.405 8.978 1.577 1.00 0.00 C ATOM 409 CE LYS A 30 -1.468 9.303 3.061 1.00 0.00 C ATOM 410 NZ LYS A 30 -0.576 10.440 3.419 1.00 0.00 N ATOM 0 H LYS A 30 -2.502 10.539 -1.672 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.291 12.133 -1.133 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.736 11.411 1.254 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -2.119 12.066 0.401 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.131 10.225 1.302 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.540 9.485 -0.173 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.773 7.966 1.409 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.368 9.000 1.242 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.494 9.546 3.336 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.184 8.423 3.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.271 10.344 4.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.258 10.436 2.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.091 11.336 3.301 1.00 0.00 H new ATOM 424 N HIS A 31 0.355 8.949 -1.106 1.00 0.00 N ATOM 425 CA HIS A 31 1.421 7.957 -1.010 1.00 0.00 C ATOM 426 C HIS A 31 2.513 8.233 -2.039 1.00 0.00 C ATOM 427 O HIS A 31 3.699 8.236 -1.712 1.00 0.00 O ATOM 428 CB HIS A 31 0.857 6.550 -1.212 1.00 0.00 C ATOM 429 CG HIS A 31 1.912 5.496 -1.346 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.729 5.112 -0.304 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.281 4.742 -2.409 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.556 4.169 -0.720 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.304 3.926 -1.994 1.00 0.00 N ATOM 0 H HIS A 31 -0.520 8.592 -1.489 1.00 0.00 H new ATOM 0 HA HIS A 31 1.859 8.025 -0.014 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.212 6.302 -0.369 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.232 6.543 -2.105 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.851 4.776 -3.399 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.310 3.680 -0.121 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.790 3.243 -2.575 1.00 0.00 H new ATOM 441 N GLN A 32 2.104 8.463 -3.283 1.00 0.00 N ATOM 442 CA GLN A 32 3.049 8.737 -4.359 1.00 0.00 C ATOM 443 C GLN A 32 4.194 9.616 -3.866 1.00 0.00 C ATOM 444 O GLN A 32 5.297 9.582 -4.413 1.00 0.00 O ATOM 445 CB GLN A 32 2.337 9.416 -5.530 1.00 0.00 C ATOM 446 CG GLN A 32 1.485 8.466 -6.357 1.00 0.00 C ATOM 447 CD GLN A 32 0.606 9.191 -7.357 1.00 0.00 C ATOM 448 OE1 GLN A 32 1.053 10.112 -8.041 1.00 0.00 O ATOM 449 NE2 GLN A 32 -0.653 8.777 -7.447 1.00 0.00 N ATOM 0 H GLN A 32 1.125 8.465 -3.570 1.00 0.00 H new ATOM 0 HA GLN A 32 3.463 7.787 -4.696 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.705 10.216 -5.145 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.081 9.880 -6.177 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.135 7.770 -6.888 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.858 7.873 -5.691 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.981 8.010 -6.860 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.292 9.226 -8.103 1.00 0.00 H new ATOM 458 N LYS A 33 3.925 10.404 -2.831 1.00 0.00 N ATOM 459 CA LYS A 33 4.933 11.292 -2.263 1.00 0.00 C ATOM 460 C LYS A 33 6.166 10.508 -1.826 1.00 0.00 C ATOM 461 O LYS A 33 7.293 10.860 -2.176 1.00 0.00 O ATOM 462 CB LYS A 33 4.354 12.058 -1.071 1.00 0.00 C ATOM 463 CG LYS A 33 3.656 13.350 -1.459 1.00 0.00 C ATOM 464 CD LYS A 33 3.616 14.332 -0.300 1.00 0.00 C ATOM 465 CE LYS A 33 2.944 13.725 0.922 1.00 0.00 C ATOM 466 NZ LYS A 33 3.022 14.628 2.104 1.00 0.00 N ATOM 0 H LYS A 33 3.017 10.446 -2.368 1.00 0.00 H new ATOM 0 HA LYS A 33 5.231 12.002 -3.034 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.646 11.416 -0.546 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.158 12.285 -0.371 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.173 13.804 -2.304 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.640 13.131 -1.787 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.631 14.637 -0.045 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.080 15.232 -0.602 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.899 13.514 0.695 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.417 12.772 1.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.553 14.178 2.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.019 14.809 2.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.548 15.528 1.885 1.00 0.00 H new ATOM 480 N ILE A 34 5.944 9.444 -1.062 1.00 0.00 N ATOM 481 CA ILE A 34 7.038 8.609 -0.580 1.00 0.00 C ATOM 482 C ILE A 34 7.773 7.944 -1.739 1.00 0.00 C ATOM 483 O ILE A 34 8.911 7.497 -1.591 1.00 0.00 O ATOM 484 CB ILE A 34 6.532 7.521 0.385 1.00 0.00 C ATOM 485 CG1 ILE A 34 5.804 6.420 -0.389 1.00 0.00 C ATOM 486 CG2 ILE A 34 5.617 8.129 1.437 1.00 0.00 C ATOM 487 CD1 ILE A 34 6.711 5.295 -0.837 1.00 0.00 C ATOM 0 H ILE A 34 5.017 9.140 -0.763 1.00 0.00 H new ATOM 0 HA ILE A 34 7.725 9.265 -0.046 1.00 0.00 H new ATOM 0 HB ILE A 34 7.390 7.078 0.890 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.012 6.010 0.237 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.324 6.859 -1.264 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.268 7.347 2.111 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.165 8.880 2.006 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.761 8.596 0.949 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.127 4.551 -1.379 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.488 5.692 -1.490 1.00 0.00 H new ATOM 0 HD13 ILE A 34 7.172 4.830 0.035 1.00 0.00 H new ATOM 499 N HIS A 35 7.115 7.883 -2.892 1.00 0.00 N ATOM 500 CA HIS A 35 7.707 7.274 -4.078 1.00 0.00 C ATOM 501 C HIS A 35 8.503 8.302 -4.877 1.00 0.00 C ATOM 502 O HIS A 35 9.464 7.960 -5.567 1.00 0.00 O ATOM 503 CB HIS A 35 6.619 6.658 -4.958 1.00 0.00 C ATOM 504 CG HIS A 35 6.318 5.229 -4.626 1.00 0.00 C ATOM 505 ND1 HIS A 35 7.294 4.263 -4.504 1.00 0.00 N ATOM 506 CD2 HIS A 35 5.141 4.605 -4.388 1.00 0.00 C ATOM 507 CE1 HIS A 35 6.730 3.105 -4.207 1.00 0.00 C ATOM 508 NE2 HIS A 35 5.424 3.286 -4.131 1.00 0.00 N ATOM 0 H HIS A 35 6.172 8.247 -3.031 1.00 0.00 H new ATOM 0 HA HIS A 35 8.388 6.488 -3.751 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.706 7.246 -4.858 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.927 6.723 -6.002 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.161 5.060 -4.398 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.249 2.170 -4.053 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.737 2.563 -3.916 1.00 0.00 H new ATOM 516 N THR A 36 8.096 9.564 -4.780 1.00 0.00 N ATOM 517 CA THR A 36 8.769 10.641 -5.494 1.00 0.00 C ATOM 518 C THR A 36 9.947 11.182 -4.692 1.00 0.00 C ATOM 519 O THR A 36 10.154 12.393 -4.612 1.00 0.00 O ATOM 520 CB THR A 36 7.801 11.798 -5.807 1.00 0.00 C ATOM 521 OG1 THR A 36 7.235 12.305 -4.593 1.00 0.00 O ATOM 522 CG2 THR A 36 6.689 11.338 -6.737 1.00 0.00 C ATOM 0 H THR A 36 7.303 9.865 -4.213 1.00 0.00 H new ATOM 0 HA THR A 36 9.134 10.219 -6.430 1.00 0.00 H new ATOM 0 HB THR A 36 8.364 12.588 -6.303 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.497 11.729 -3.845 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.019 12.172 -6.943 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.121 10.980 -7.672 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.129 10.531 -6.264 1.00 0.00 H new