USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 202 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 -159:sc= -0.289 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.771 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.924 K(o=-5.5,f=-8.9!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -3.55! X(o=-5.5!,f=-5.4) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc=-0.00638 K(o=-0.0064,f=-1.4) USER MOD Single : A 20 LYS NZ :NH3+ 124:sc= -0.124 (180deg=-0.764) USER MOD Single : A 21 SER OG : rot 180:sc= -0.454 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HE2:sc= -0.676 K(o=-0.68,f=-3.7!) USER MOD Single : A 29 ASN : amide:sc= -0.0712 K(o=-0.071,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.637 -8.301 -7.606 1.00 0.00 N ATOM 125 CA PRO A 12 8.701 -7.520 -8.845 1.00 0.00 C ATOM 126 C PRO A 12 7.896 -6.228 -8.757 1.00 0.00 C ATOM 127 O PRO A 12 8.293 -5.200 -9.306 1.00 0.00 O ATOM 128 CB PRO A 12 8.091 -8.459 -9.888 1.00 0.00 C ATOM 129 CG PRO A 12 7.199 -9.363 -9.109 1.00 0.00 C ATOM 130 CD PRO A 12 7.857 -9.540 -7.769 1.00 0.00 C ATOM 0 HA PRO A 12 9.719 -7.206 -9.077 1.00 0.00 H new ATOM 0 HB2 PRO A 12 7.532 -7.904 -10.641 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.863 -9.021 -10.414 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.204 -8.931 -9.001 1.00 0.00 H new ATOM 0 HG3 PRO A 12 7.078 -10.321 -9.614 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.122 -9.660 -6.973 1.00 0.00 H new ATOM 0 HD3 PRO A 12 8.496 -10.423 -7.748 1.00 0.00 H new ATOM 138 N TYR A 13 6.765 -6.286 -8.062 1.00 0.00 N ATOM 139 CA TYR A 13 5.904 -5.121 -7.904 1.00 0.00 C ATOM 140 C TYR A 13 6.305 -4.310 -6.676 1.00 0.00 C ATOM 141 O TYR A 13 6.305 -4.819 -5.555 1.00 0.00 O ATOM 142 CB TYR A 13 4.441 -5.553 -7.788 1.00 0.00 C ATOM 143 CG TYR A 13 4.071 -6.690 -8.714 1.00 0.00 C ATOM 144 CD1 TYR A 13 4.776 -6.912 -9.891 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.016 -7.542 -8.412 1.00 0.00 C ATOM 146 CE1 TYR A 13 4.440 -7.948 -10.740 1.00 0.00 C ATOM 147 CE2 TYR A 13 2.675 -8.583 -9.254 1.00 0.00 C ATOM 148 CZ TYR A 13 3.389 -8.781 -10.417 1.00 0.00 C ATOM 149 OH TYR A 13 3.053 -9.816 -11.259 1.00 0.00 O ATOM 0 H TYR A 13 6.424 -7.128 -7.599 1.00 0.00 H new ATOM 0 HA TYR A 13 6.021 -4.492 -8.787 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.240 -5.853 -6.760 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.800 -4.698 -8.002 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.601 -6.263 -10.146 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.453 -7.388 -7.503 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.997 -8.105 -11.652 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.854 -9.238 -9.003 1.00 0.00 H new ATOM 0 HH TYR A 13 2.292 -10.308 -10.886 1.00 0.00 H new ATOM 159 N ILE A 14 6.646 -3.045 -6.896 1.00 0.00 N ATOM 160 CA ILE A 14 7.047 -2.162 -5.807 1.00 0.00 C ATOM 161 C ILE A 14 6.563 -0.736 -6.049 1.00 0.00 C ATOM 162 O ILE A 14 6.919 -0.108 -7.046 1.00 0.00 O ATOM 163 CB ILE A 14 8.577 -2.149 -5.628 1.00 0.00 C ATOM 164 CG1 ILE A 14 9.072 -3.527 -5.187 1.00 0.00 C ATOM 165 CG2 ILE A 14 8.983 -1.086 -4.618 1.00 0.00 C ATOM 166 CD1 ILE A 14 10.554 -3.570 -4.888 1.00 0.00 C ATOM 0 H ILE A 14 6.653 -2.608 -7.818 1.00 0.00 H new ATOM 0 HA ILE A 14 6.586 -2.551 -4.899 1.00 0.00 H new ATOM 0 HB ILE A 14 9.038 -1.907 -6.586 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.521 -3.834 -4.298 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.846 -4.252 -5.969 1.00 0.00 H new ATOM 0 HG21 ILE A 14 10.067 -1.089 -4.502 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.658 -0.107 -4.970 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.515 -1.300 -3.657 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.834 -4.578 -4.581 1.00 0.00 H new ATOM 0 HD12 ILE A 14 11.114 -3.294 -5.782 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.784 -2.869 -4.085 1.00 0.00 H new ATOM 178 N CYS A 15 5.750 -0.230 -5.128 1.00 0.00 N ATOM 179 CA CYS A 15 5.216 1.123 -5.239 1.00 0.00 C ATOM 180 C CYS A 15 6.342 2.138 -5.416 1.00 0.00 C ATOM 181 O CYS A 15 7.361 2.076 -4.731 1.00 0.00 O ATOM 182 CB CYS A 15 4.391 1.471 -3.999 1.00 0.00 C ATOM 183 SG CYS A 15 3.234 2.857 -4.241 1.00 0.00 S ATOM 0 H CYS A 15 5.446 -0.736 -4.296 1.00 0.00 H new ATOM 0 HA CYS A 15 4.572 1.163 -6.118 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.827 0.590 -3.692 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.069 1.716 -3.182 1.00 0.00 H new ATOM 0 HG CYS A 15 2.917 3.364 -3.087 1.00 0.00 H new ATOM 188 N ASN A 16 6.147 3.073 -6.341 1.00 0.00 N ATOM 189 CA ASN A 16 7.145 4.102 -6.609 1.00 0.00 C ATOM 190 C ASN A 16 6.723 5.439 -6.008 1.00 0.00 C ATOM 191 O ASN A 16 7.157 6.498 -6.460 1.00 0.00 O ATOM 192 CB ASN A 16 7.361 4.253 -8.116 1.00 0.00 C ATOM 193 CG ASN A 16 8.266 3.176 -8.682 1.00 0.00 C ATOM 194 OD1 ASN A 16 8.548 2.176 -8.020 1.00 0.00 O ATOM 195 ND2 ASN A 16 8.728 3.376 -9.911 1.00 0.00 N ATOM 0 H ASN A 16 5.308 3.139 -6.917 1.00 0.00 H new ATOM 0 HA ASN A 16 8.081 3.794 -6.144 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.397 4.217 -8.624 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.794 5.232 -8.322 1.00 0.00 H new ATOM 0 HD21 ASN A 16 9.343 2.686 -10.343 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.468 4.219 -10.423 1.00 0.00 H new ATOM 202 N GLU A 17 5.874 5.381 -4.986 1.00 0.00 N ATOM 203 CA GLU A 17 5.393 6.588 -4.324 1.00 0.00 C ATOM 204 C GLU A 17 5.834 6.619 -2.863 1.00 0.00 C ATOM 205 O GLU A 17 6.265 7.655 -2.355 1.00 0.00 O ATOM 206 CB GLU A 17 3.868 6.670 -4.410 1.00 0.00 C ATOM 207 CG GLU A 17 3.364 7.296 -5.700 1.00 0.00 C ATOM 208 CD GLU A 17 3.997 8.645 -5.980 1.00 0.00 C ATOM 209 OE1 GLU A 17 3.698 9.606 -5.241 1.00 0.00 O ATOM 210 OE2 GLU A 17 4.791 8.738 -6.940 1.00 0.00 O ATOM 0 H GLU A 17 5.506 4.512 -4.599 1.00 0.00 H new ATOM 0 HA GLU A 17 5.825 7.449 -4.834 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.453 5.667 -4.316 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.495 7.249 -3.565 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.571 6.622 -6.531 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.282 7.411 -5.645 1.00 0.00 H new ATOM 217 N CYS A 18 5.722 5.477 -2.193 1.00 0.00 N ATOM 218 CA CYS A 18 6.107 5.372 -0.791 1.00 0.00 C ATOM 219 C CYS A 18 7.278 4.408 -0.620 1.00 0.00 C ATOM 220 O CYS A 18 8.165 4.632 0.203 1.00 0.00 O ATOM 221 CB CYS A 18 4.919 4.904 0.052 1.00 0.00 C ATOM 222 SG CYS A 18 4.244 3.287 -0.448 1.00 0.00 S ATOM 0 H CYS A 18 5.368 4.611 -2.599 1.00 0.00 H new ATOM 0 HA CYS A 18 6.419 6.359 -0.450 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.227 4.850 1.096 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.127 5.651 -0.009 1.00 0.00 H new ATOM 0 HG CYS A 18 3.245 2.977 0.323 1.00 0.00 H new ATOM 227 N GLY A 19 7.273 3.334 -1.403 1.00 0.00 N ATOM 228 CA GLY A 19 8.339 2.352 -1.323 1.00 0.00 C ATOM 229 C GLY A 19 7.874 1.040 -0.722 1.00 0.00 C ATOM 230 O GLY A 19 8.526 0.489 0.165 1.00 0.00 O ATOM 0 H GLY A 19 6.550 3.126 -2.092 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.737 2.170 -2.321 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.155 2.754 -0.723 1.00 0.00 H new ATOM 234 N LYS A 20 6.743 0.537 -1.206 1.00 0.00 N ATOM 235 CA LYS A 20 6.190 -0.718 -0.711 1.00 0.00 C ATOM 236 C LYS A 20 6.305 -1.815 -1.765 1.00 0.00 C ATOM 237 O LYS A 20 6.624 -1.546 -2.923 1.00 0.00 O ATOM 238 CB LYS A 20 4.725 -0.531 -0.311 1.00 0.00 C ATOM 239 CG LYS A 20 4.544 0.039 1.085 1.00 0.00 C ATOM 240 CD LYS A 20 3.219 -0.386 1.694 1.00 0.00 C ATOM 241 CE LYS A 20 3.334 -1.729 2.399 1.00 0.00 C ATOM 242 NZ LYS A 20 4.288 -1.675 3.541 1.00 0.00 N ATOM 0 H LYS A 20 6.191 0.980 -1.941 1.00 0.00 H new ATOM 0 HA LYS A 20 6.763 -1.019 0.166 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.242 0.131 -1.030 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.215 -1.493 -0.371 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.362 -0.294 1.724 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.594 1.127 1.044 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.884 0.371 2.403 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.462 -0.448 0.913 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.352 -2.035 2.760 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.662 -2.486 1.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.807 -1.983 4.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.094 -2.304 3.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.631 -0.700 3.661 1.00 0.00 H new ATOM 256 N SER A 21 6.040 -3.052 -1.356 1.00 0.00 N ATOM 257 CA SER A 21 6.115 -4.190 -2.265 1.00 0.00 C ATOM 258 C SER A 21 4.824 -5.001 -2.227 1.00 0.00 C ATOM 259 O SER A 21 3.993 -4.827 -1.336 1.00 0.00 O ATOM 260 CB SER A 21 7.303 -5.083 -1.901 1.00 0.00 C ATOM 261 OG SER A 21 8.526 -4.377 -2.016 1.00 0.00 O ATOM 0 H SER A 21 5.772 -3.291 -0.402 1.00 0.00 H new ATOM 0 HA SER A 21 6.254 -3.808 -3.276 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.186 -5.451 -0.882 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.320 -5.955 -2.555 1.00 0.00 H new ATOM 0 HG SER A 21 9.269 -4.969 -1.776 1.00 0.00 H new ATOM 267 N PHE A 22 4.662 -5.890 -3.202 1.00 0.00 N ATOM 268 CA PHE A 22 3.472 -6.729 -3.283 1.00 0.00 C ATOM 269 C PHE A 22 3.732 -7.962 -4.143 1.00 0.00 C ATOM 270 O PHE A 22 4.755 -8.052 -4.824 1.00 0.00 O ATOM 271 CB PHE A 22 2.298 -5.932 -3.856 1.00 0.00 C ATOM 272 CG PHE A 22 2.137 -4.572 -3.237 1.00 0.00 C ATOM 273 CD1 PHE A 22 2.814 -3.478 -3.752 1.00 0.00 C ATOM 274 CD2 PHE A 22 1.310 -4.389 -2.141 1.00 0.00 C ATOM 275 CE1 PHE A 22 2.668 -2.226 -3.186 1.00 0.00 C ATOM 276 CE2 PHE A 22 1.160 -3.139 -1.570 1.00 0.00 C ATOM 277 CZ PHE A 22 1.841 -2.057 -2.092 1.00 0.00 C ATOM 0 H PHE A 22 5.340 -6.048 -3.947 1.00 0.00 H new ATOM 0 HA PHE A 22 3.221 -7.058 -2.275 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.436 -5.819 -4.931 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.379 -6.500 -3.711 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.463 -3.605 -4.606 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.776 -5.232 -1.728 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.199 -1.381 -3.598 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.511 -3.009 -0.717 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.727 -1.080 -1.646 1.00 0.00 H new ATOM 287 N ILE A 23 2.801 -8.908 -4.107 1.00 0.00 N ATOM 288 CA ILE A 23 2.930 -10.136 -4.883 1.00 0.00 C ATOM 289 C ILE A 23 1.800 -10.264 -5.899 1.00 0.00 C ATOM 290 O ILE A 23 1.827 -11.139 -6.764 1.00 0.00 O ATOM 291 CB ILE A 23 2.931 -11.379 -3.974 1.00 0.00 C ATOM 292 CG1 ILE A 23 1.846 -11.256 -2.903 1.00 0.00 C ATOM 293 CG2 ILE A 23 4.298 -11.564 -3.332 1.00 0.00 C ATOM 294 CD1 ILE A 23 1.486 -12.574 -2.253 1.00 0.00 C ATOM 0 H ILE A 23 1.949 -8.849 -3.549 1.00 0.00 H new ATOM 0 HA ILE A 23 3.884 -10.080 -5.408 1.00 0.00 H new ATOM 0 HB ILE A 23 2.715 -12.257 -4.583 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.183 -10.561 -2.134 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.951 -10.825 -3.352 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.283 -12.446 -2.692 1.00 0.00 H new ATOM 0 HG22 ILE A 23 5.051 -11.692 -4.110 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.541 -10.686 -2.733 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.711 -12.411 -1.504 1.00 0.00 H new ATOM 0 HD12 ILE A 23 1.118 -13.265 -3.011 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.369 -12.997 -1.775 1.00 0.00 H new ATOM 306 N GLN A 24 0.810 -9.384 -5.789 1.00 0.00 N ATOM 307 CA GLN A 24 -0.329 -9.399 -6.700 1.00 0.00 C ATOM 308 C GLN A 24 -0.502 -8.043 -7.377 1.00 0.00 C ATOM 309 O GLN A 24 -0.737 -7.032 -6.715 1.00 0.00 O ATOM 310 CB GLN A 24 -1.607 -9.773 -5.947 1.00 0.00 C ATOM 311 CG GLN A 24 -2.845 -9.806 -6.828 1.00 0.00 C ATOM 312 CD GLN A 24 -4.072 -10.308 -6.092 1.00 0.00 C ATOM 313 OE1 GLN A 24 -4.678 -9.581 -5.304 1.00 0.00 O ATOM 314 NE2 GLN A 24 -4.445 -11.557 -6.346 1.00 0.00 N ATOM 0 H GLN A 24 0.773 -8.652 -5.079 1.00 0.00 H new ATOM 0 HA GLN A 24 -0.137 -10.147 -7.469 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.474 -10.751 -5.485 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.765 -9.058 -5.139 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.040 -8.804 -7.211 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.656 -10.446 -7.690 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.913 -12.124 -7.007 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.263 -11.950 -5.881 1.00 0.00 H new ATOM 323 N LYS A 25 -0.384 -8.029 -8.701 1.00 0.00 N ATOM 324 CA LYS A 25 -0.528 -6.799 -9.469 1.00 0.00 C ATOM 325 C LYS A 25 -1.697 -5.967 -8.950 1.00 0.00 C ATOM 326 O LYS A 25 -1.618 -4.740 -8.887 1.00 0.00 O ATOM 327 CB LYS A 25 -0.735 -7.120 -10.951 1.00 0.00 C ATOM 328 CG LYS A 25 0.560 -7.357 -11.709 1.00 0.00 C ATOM 329 CD LYS A 25 1.297 -6.055 -11.974 1.00 0.00 C ATOM 330 CE LYS A 25 0.854 -5.420 -13.283 1.00 0.00 C ATOM 331 NZ LYS A 25 1.306 -4.006 -13.395 1.00 0.00 N ATOM 0 H LYS A 25 -0.189 -8.857 -9.264 1.00 0.00 H new ATOM 0 HA LYS A 25 0.388 -6.219 -9.354 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.364 -8.006 -11.038 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.275 -6.298 -11.420 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.200 -8.028 -11.137 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.343 -7.853 -12.655 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.118 -5.361 -11.153 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.370 -6.243 -12.004 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.252 -5.996 -14.119 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.233 -5.461 -13.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.984 -3.609 -14.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.906 -3.451 -12.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.344 -3.969 -13.350 1.00 0.00 H new ATOM 345 N SER A 26 -2.780 -6.643 -8.579 1.00 0.00 N ATOM 346 CA SER A 26 -3.965 -5.965 -8.068 1.00 0.00 C ATOM 347 C SER A 26 -3.655 -5.237 -6.763 1.00 0.00 C ATOM 348 O SER A 26 -3.969 -4.057 -6.608 1.00 0.00 O ATOM 349 CB SER A 26 -5.098 -6.970 -7.847 1.00 0.00 C ATOM 350 OG SER A 26 -5.496 -7.566 -9.070 1.00 0.00 O ATOM 0 H SER A 26 -2.861 -7.659 -8.623 1.00 0.00 H new ATOM 0 HA SER A 26 -4.280 -5.229 -8.808 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.772 -7.743 -7.151 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.950 -6.468 -7.389 1.00 0.00 H new ATOM 0 HG SER A 26 -6.220 -8.205 -8.902 1.00 0.00 H new ATOM 356 N HIS A 27 -3.037 -5.951 -5.827 1.00 0.00 N ATOM 357 CA HIS A 27 -2.683 -5.374 -4.535 1.00 0.00 C ATOM 358 C HIS A 27 -1.987 -4.027 -4.714 1.00 0.00 C ATOM 359 O HIS A 27 -2.326 -3.049 -4.047 1.00 0.00 O ATOM 360 CB HIS A 27 -1.778 -6.329 -3.757 1.00 0.00 C ATOM 361 CG HIS A 27 -1.929 -6.220 -2.271 1.00 0.00 C ATOM 362 ND1 HIS A 27 -1.523 -5.115 -1.552 1.00 0.00 N ATOM 363 CD2 HIS A 27 -2.447 -7.085 -1.368 1.00 0.00 C ATOM 364 CE1 HIS A 27 -1.783 -5.306 -0.271 1.00 0.00 C ATOM 365 NE2 HIS A 27 -2.344 -6.494 -0.132 1.00 0.00 N ATOM 0 H HIS A 27 -2.771 -6.929 -5.939 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.602 -5.216 -3.971 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.996 -7.352 -4.062 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -0.740 -6.131 -4.024 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -1.090 -4.281 -1.948 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.864 -8.059 -1.580 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -1.573 -4.609 0.527 1.00 0.00 H new ATOM 373 N LEU A 28 -1.014 -3.985 -5.617 1.00 0.00 N ATOM 374 CA LEU A 28 -0.270 -2.759 -5.883 1.00 0.00 C ATOM 375 C LEU A 28 -1.160 -1.716 -6.550 1.00 0.00 C ATOM 376 O LEU A 28 -1.282 -0.590 -6.069 1.00 0.00 O ATOM 377 CB LEU A 28 0.941 -3.056 -6.770 1.00 0.00 C ATOM 378 CG LEU A 28 1.575 -1.851 -7.464 1.00 0.00 C ATOM 379 CD1 LEU A 28 2.438 -1.065 -6.489 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.397 -2.299 -8.664 1.00 0.00 C ATOM 0 H LEU A 28 -0.722 -4.786 -6.177 1.00 0.00 H new ATOM 0 HA LEU A 28 0.075 -2.359 -4.930 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.703 -3.541 -6.160 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.640 -3.773 -7.534 1.00 0.00 H new ATOM 0 HG LEU A 28 0.777 -1.199 -7.818 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.881 -0.211 -7.002 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.823 -0.712 -5.661 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.230 -1.708 -6.104 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.841 -1.428 -9.146 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.187 -2.973 -8.333 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.752 -2.817 -9.374 1.00 0.00 H new ATOM 392 N ASN A 29 -1.781 -2.099 -7.661 1.00 0.00 N ATOM 393 CA ASN A 29 -2.662 -1.196 -8.394 1.00 0.00 C ATOM 394 C ASN A 29 -3.704 -0.579 -7.465 1.00 0.00 C ATOM 395 O ASN A 29 -4.193 0.523 -7.710 1.00 0.00 O ATOM 396 CB ASN A 29 -3.358 -1.943 -9.533 1.00 0.00 C ATOM 397 CG ASN A 29 -4.014 -1.003 -10.526 1.00 0.00 C ATOM 398 OD1 ASN A 29 -3.907 0.218 -10.405 1.00 0.00 O ATOM 399 ND2 ASN A 29 -4.696 -1.568 -11.515 1.00 0.00 N ATOM 0 H ASN A 29 -1.691 -3.028 -8.073 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.053 -0.394 -8.812 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -2.630 -2.566 -10.053 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.112 -2.612 -9.118 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.158 -0.986 -12.214 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.758 -2.584 -11.576 1.00 0.00 H new ATOM 406 N ARG A 30 -4.037 -1.298 -6.398 1.00 0.00 N ATOM 407 CA ARG A 30 -5.020 -0.822 -5.432 1.00 0.00 C ATOM 408 C ARG A 30 -4.365 0.078 -4.388 1.00 0.00 C ATOM 409 O ARG A 30 -4.791 1.214 -4.178 1.00 0.00 O ATOM 410 CB ARG A 30 -5.705 -2.004 -4.745 1.00 0.00 C ATOM 411 CG ARG A 30 -6.723 -2.713 -5.623 1.00 0.00 C ATOM 412 CD ARG A 30 -7.172 -4.028 -5.005 1.00 0.00 C ATOM 413 NE ARG A 30 -8.174 -3.828 -3.961 1.00 0.00 N ATOM 414 CZ ARG A 30 -8.761 -4.824 -3.306 1.00 0.00 C ATOM 415 NH1 ARG A 30 -8.448 -6.081 -3.585 1.00 0.00 N ATOM 416 NH2 ARG A 30 -9.664 -4.561 -2.369 1.00 0.00 N ATOM 0 H ARG A 30 -3.641 -2.212 -6.181 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.768 -0.240 -5.970 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.946 -2.721 -4.432 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.201 -1.650 -3.841 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.588 -2.067 -5.774 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.290 -2.901 -6.605 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.582 -4.673 -5.782 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.309 -4.545 -4.585 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.437 -2.872 -3.722 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.755 -6.286 -4.304 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.900 -6.843 -3.080 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.907 -3.594 -2.152 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.115 -5.325 -1.866 1.00 0.00 H new ATOM 430 N HIS A 31 -3.328 -0.438 -3.736 1.00 0.00 N ATOM 431 CA HIS A 31 -2.614 0.318 -2.714 1.00 0.00 C ATOM 432 C HIS A 31 -2.222 1.698 -3.234 1.00 0.00 C ATOM 433 O HIS A 31 -2.370 2.701 -2.535 1.00 0.00 O ATOM 434 CB HIS A 31 -1.368 -0.443 -2.263 1.00 0.00 C ATOM 435 CG HIS A 31 -0.293 0.441 -1.710 1.00 0.00 C ATOM 436 ND1 HIS A 31 -0.257 0.848 -0.393 1.00 0.00 N ATOM 437 CD2 HIS A 31 0.790 0.995 -2.303 1.00 0.00 C ATOM 438 CE1 HIS A 31 0.801 1.616 -0.201 1.00 0.00 C ATOM 439 NE2 HIS A 31 1.453 1.720 -1.344 1.00 0.00 N ATOM 0 H HIS A 31 -2.964 -1.377 -3.897 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.280 0.446 -1.861 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.653 -1.173 -1.505 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.968 -1.002 -3.109 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.079 0.887 -3.338 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.084 2.080 0.732 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.310 2.253 -1.491 1.00 0.00 H new ATOM 447 N ARG A 32 -1.719 1.740 -4.464 1.00 0.00 N ATOM 448 CA ARG A 32 -1.303 2.996 -5.076 1.00 0.00 C ATOM 449 C ARG A 32 -2.428 4.025 -5.024 1.00 0.00 C ATOM 450 O ARG A 32 -2.188 5.228 -5.126 1.00 0.00 O ATOM 451 CB ARG A 32 -0.877 2.764 -6.527 1.00 0.00 C ATOM 452 CG ARG A 32 0.497 2.129 -6.664 1.00 0.00 C ATOM 453 CD ARG A 32 0.765 1.683 -8.093 1.00 0.00 C ATOM 454 NE ARG A 32 0.675 2.792 -9.038 1.00 0.00 N ATOM 455 CZ ARG A 32 0.443 2.634 -10.337 1.00 0.00 C ATOM 456 NH1 ARG A 32 0.279 1.419 -10.841 1.00 0.00 N ATOM 457 NH2 ARG A 32 0.375 3.693 -11.134 1.00 0.00 N ATOM 0 H ARG A 32 -1.590 0.919 -5.056 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.454 3.382 -4.512 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.613 2.126 -7.015 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.882 3.718 -7.055 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.261 2.842 -6.355 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.571 1.272 -5.994 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.757 1.235 -8.153 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.049 0.910 -8.372 1.00 0.00 H new ATOM 0 HE ARG A 32 0.797 3.740 -8.682 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.331 0.603 -10.231 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.101 1.300 -11.838 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.501 4.629 -10.750 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.197 3.570 -12.131 1.00 0.00 H new ATOM 471 N ARG A 33 -3.657 3.544 -4.865 1.00 0.00 N ATOM 472 CA ARG A 33 -4.819 4.422 -4.801 1.00 0.00 C ATOM 473 C ARG A 33 -4.637 5.487 -3.723 1.00 0.00 C ATOM 474 O ARG A 33 -5.053 6.634 -3.894 1.00 0.00 O ATOM 475 CB ARG A 33 -6.084 3.609 -4.520 1.00 0.00 C ATOM 476 CG ARG A 33 -6.187 3.119 -3.085 1.00 0.00 C ATOM 477 CD ARG A 33 -7.123 1.925 -2.969 1.00 0.00 C ATOM 478 NE ARG A 33 -8.502 2.334 -2.716 1.00 0.00 N ATOM 479 CZ ARG A 33 -9.557 1.587 -3.021 1.00 0.00 C ATOM 480 NH1 ARG A 33 -9.392 0.399 -3.587 1.00 0.00 N ATOM 481 NH2 ARG A 33 -10.781 2.027 -2.759 1.00 0.00 N ATOM 0 H ARG A 33 -3.873 2.551 -4.778 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.921 4.919 -5.766 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.957 4.220 -4.750 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.110 2.750 -5.191 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.197 2.843 -2.722 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.546 3.927 -2.448 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.081 1.341 -3.888 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.784 1.275 -2.162 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.664 3.243 -2.282 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.453 0.056 -3.789 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.204 -0.172 -3.820 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -10.912 2.940 -2.323 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -11.591 1.453 -2.994 1.00 0.00 H new ATOM 495 N ILE A 34 -4.014 5.101 -2.615 1.00 0.00 N ATOM 496 CA ILE A 34 -3.777 6.022 -1.512 1.00 0.00 C ATOM 497 C ILE A 34 -2.988 7.243 -1.974 1.00 0.00 C ATOM 498 O ILE A 34 -3.048 8.306 -1.355 1.00 0.00 O ATOM 499 CB ILE A 34 -3.015 5.339 -0.361 1.00 0.00 C ATOM 500 CG1 ILE A 34 -1.542 5.157 -0.733 1.00 0.00 C ATOM 501 CG2 ILE A 34 -3.652 3.998 -0.027 1.00 0.00 C ATOM 502 CD1 ILE A 34 -0.685 4.671 0.415 1.00 0.00 C ATOM 0 H ILE A 34 -3.664 4.156 -2.458 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.755 6.339 -1.152 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.071 5.976 0.522 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.469 4.447 -1.557 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.147 6.106 -1.094 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.103 3.527 0.788 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.688 4.152 0.275 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.622 3.352 -0.905 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.347 4.564 0.079 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.728 5.392 1.232 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.055 3.706 0.762 1.00 0.00 H new ATOM 514 N HIS A 35 -2.250 7.084 -3.068 1.00 0.00 N ATOM 515 CA HIS A 35 -1.451 8.174 -3.617 1.00 0.00 C ATOM 516 C HIS A 35 -2.184 8.860 -4.765 1.00 0.00 C ATOM 517 O HIS A 35 -2.628 10.002 -4.639 1.00 0.00 O ATOM 518 CB HIS A 35 -0.098 7.649 -4.100 1.00 0.00 C ATOM 519 CG HIS A 35 0.599 6.779 -3.100 1.00 0.00 C ATOM 520 ND1 HIS A 35 0.954 7.215 -1.841 1.00 0.00 N ATOM 521 CD2 HIS A 35 1.005 5.490 -3.179 1.00 0.00 C ATOM 522 CE1 HIS A 35 1.550 6.233 -1.189 1.00 0.00 C ATOM 523 NE2 HIS A 35 1.593 5.175 -1.979 1.00 0.00 N ATOM 0 H HIS A 35 -2.189 6.211 -3.592 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.287 8.906 -2.826 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.244 7.084 -5.021 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.545 8.495 -4.344 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.783 8.150 -1.471 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.888 4.832 -4.028 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.936 6.286 -0.182 1.00 0.00 H new