USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 175 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 158:sc= 0.608 USER MOD Set 1.2: A 18 CYS SG : rot -26:sc= 0.25 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.104 X(o=0.96,f=0.63) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -109:sc= -1.85! (180deg=-4.5!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 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 GLN : amide:sc= -0.22 K(o=-0.22,f=-0.92) USER MOD Single : A 32 GLN : amide:sc= -0.212 X(o=-0.21,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 125 N PRO A 12 -0.937 13.357 -5.013 1.00 0.00 N ATOM 126 CA PRO A 12 -0.335 12.861 -3.772 1.00 0.00 C ATOM 127 C PRO A 12 -0.695 11.405 -3.495 1.00 0.00 C ATOM 128 O PRO A 12 0.113 10.647 -2.958 1.00 0.00 O ATOM 129 CB PRO A 12 -0.934 13.773 -2.698 1.00 0.00 C ATOM 130 CG PRO A 12 -2.223 14.244 -3.277 1.00 0.00 C ATOM 131 CD PRO A 12 -1.999 14.346 -4.760 1.00 0.00 C ATOM 0 HA PRO A 12 0.754 12.883 -3.810 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.093 13.234 -1.764 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.272 14.609 -2.474 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.030 13.547 -3.051 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.509 15.209 -2.858 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.905 14.115 -5.320 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.691 15.350 -5.052 1.00 0.00 H new ATOM 139 N TYR A 13 -1.912 11.021 -3.864 1.00 0.00 N ATOM 140 CA TYR A 13 -2.379 9.656 -3.654 1.00 0.00 C ATOM 141 C TYR A 13 -2.022 8.768 -4.842 1.00 0.00 C ATOM 142 O TYR A 13 -2.612 8.882 -5.916 1.00 0.00 O ATOM 143 CB TYR A 13 -3.892 9.642 -3.428 1.00 0.00 C ATOM 144 CG TYR A 13 -4.345 10.539 -2.299 1.00 0.00 C ATOM 145 CD1 TYR A 13 -3.889 10.341 -1.002 1.00 0.00 C ATOM 146 CD2 TYR A 13 -5.227 11.588 -2.530 1.00 0.00 C ATOM 147 CE1 TYR A 13 -4.301 11.158 0.033 1.00 0.00 C ATOM 148 CE2 TYR A 13 -5.643 12.411 -1.502 1.00 0.00 C ATOM 149 CZ TYR A 13 -5.178 12.192 -0.222 1.00 0.00 C ATOM 150 OH TYR A 13 -5.589 13.009 0.806 1.00 0.00 O ATOM 0 H TYR A 13 -2.593 11.636 -4.310 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.882 9.261 -2.768 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.391 9.949 -4.347 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.210 8.621 -3.219 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.200 9.534 -0.799 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.593 11.763 -3.531 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.939 10.988 1.036 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.329 13.222 -1.699 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.204 13.688 0.458 1.00 0.00 H new ATOM 160 N GLY A 14 -1.051 7.883 -4.641 1.00 0.00 N ATOM 161 CA GLY A 14 -0.631 6.988 -5.703 1.00 0.00 C ATOM 162 C GLY A 14 -0.682 5.531 -5.287 1.00 0.00 C ATOM 163 O GLY A 14 -0.822 5.219 -4.104 1.00 0.00 O ATOM 0 H GLY A 14 -0.547 7.770 -3.761 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.270 7.137 -6.573 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.385 7.241 -6.007 1.00 0.00 H new ATOM 167 N CYS A 15 -0.570 4.635 -6.262 1.00 0.00 N ATOM 168 CA CYS A 15 -0.606 3.202 -5.993 1.00 0.00 C ATOM 169 C CYS A 15 0.805 2.624 -5.937 1.00 0.00 C ATOM 170 O CYS A 15 1.673 3.001 -6.724 1.00 0.00 O ATOM 171 CB CYS A 15 -1.423 2.481 -7.066 1.00 0.00 C ATOM 172 SG CYS A 15 -1.678 0.707 -6.739 1.00 0.00 S ATOM 0 H CYS A 15 -0.453 4.876 -7.246 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.080 3.051 -5.023 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.395 2.967 -7.155 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.921 2.594 -8.027 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.718 0.289 -7.398 1.00 0.00 H new ATOM 177 N SER A 16 1.025 1.705 -5.002 1.00 0.00 N ATOM 178 CA SER A 16 2.331 1.076 -4.841 1.00 0.00 C ATOM 179 C SER A 16 2.467 -0.136 -5.757 1.00 0.00 C ATOM 180 O SER A 16 3.486 -0.310 -6.426 1.00 0.00 O ATOM 181 CB SER A 16 2.542 0.655 -3.385 1.00 0.00 C ATOM 182 OG SER A 16 3.711 -0.134 -3.247 1.00 0.00 O ATOM 0 H SER A 16 0.316 1.380 -4.345 1.00 0.00 H new ATOM 0 HA SER A 16 3.094 1.805 -5.116 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.621 1.541 -2.755 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.676 0.092 -3.037 1.00 0.00 H new ATOM 0 HG SER A 16 3.825 -0.389 -2.308 1.00 0.00 H new ATOM 188 N GLN A 17 1.433 -0.970 -5.782 1.00 0.00 N ATOM 189 CA GLN A 17 1.437 -2.166 -6.616 1.00 0.00 C ATOM 190 C GLN A 17 1.826 -1.828 -8.051 1.00 0.00 C ATOM 191 O GLN A 17 2.583 -2.560 -8.689 1.00 0.00 O ATOM 192 CB GLN A 17 0.061 -2.835 -6.591 1.00 0.00 C ATOM 193 CG GLN A 17 -0.276 -3.484 -5.259 1.00 0.00 C ATOM 194 CD GLN A 17 -1.343 -4.554 -5.384 1.00 0.00 C ATOM 195 OE1 GLN A 17 -1.045 -5.715 -5.664 1.00 0.00 O ATOM 196 NE2 GLN A 17 -2.597 -4.167 -5.177 1.00 0.00 N ATOM 0 H GLN A 17 0.582 -0.840 -5.235 1.00 0.00 H new ATOM 0 HA GLN A 17 2.177 -2.858 -6.213 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.700 -2.091 -6.826 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.020 -3.591 -7.375 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.627 -3.924 -4.835 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.615 -2.718 -4.561 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -2.799 -3.194 -4.947 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -3.358 -4.843 -5.248 1.00 0.00 H new ATOM 205 N CYS A 18 1.302 -0.716 -8.554 1.00 0.00 N ATOM 206 CA CYS A 18 1.593 -0.280 -9.915 1.00 0.00 C ATOM 207 C CYS A 18 1.842 1.225 -9.963 1.00 0.00 C ATOM 208 O CYS A 18 1.828 1.899 -8.934 1.00 0.00 O ATOM 209 CB CYS A 18 0.438 -0.647 -10.848 1.00 0.00 C ATOM 210 SG CYS A 18 -1.179 0.009 -10.324 1.00 0.00 S ATOM 0 H CYS A 18 0.673 -0.100 -8.039 1.00 0.00 H new ATOM 0 HA CYS A 18 2.497 -0.791 -10.248 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.661 -0.276 -11.848 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.372 -1.733 -10.918 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.176 0.193 -9.037 1.00 0.00 H new ATOM 215 N ALA A 19 2.069 1.743 -11.165 1.00 0.00 N ATOM 216 CA ALA A 19 2.319 3.167 -11.348 1.00 0.00 C ATOM 217 C ALA A 19 1.037 3.906 -11.720 1.00 0.00 C ATOM 218 O ALA A 19 0.845 4.296 -12.872 1.00 0.00 O ATOM 219 CB ALA A 19 3.383 3.384 -12.413 1.00 0.00 C ATOM 0 H ALA A 19 2.085 1.198 -12.027 1.00 0.00 H new ATOM 0 HA ALA A 19 2.680 3.572 -10.402 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.559 4.452 -12.539 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.309 2.897 -12.107 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.044 2.958 -13.358 1.00 0.00 H new ATOM 225 N LYS A 20 0.162 4.094 -10.739 1.00 0.00 N ATOM 226 CA LYS A 20 -1.102 4.787 -10.962 1.00 0.00 C ATOM 227 C LYS A 20 -1.127 6.124 -10.228 1.00 0.00 C ATOM 228 O LYS A 20 -0.141 6.522 -9.606 1.00 0.00 O ATOM 229 CB LYS A 20 -2.272 3.916 -10.499 1.00 0.00 C ATOM 230 CG LYS A 20 -2.681 2.859 -11.510 1.00 0.00 C ATOM 231 CD LYS A 20 -3.745 3.380 -12.462 1.00 0.00 C ATOM 232 CE LYS A 20 -3.125 4.033 -13.688 1.00 0.00 C ATOM 233 NZ LYS A 20 -2.893 5.489 -13.483 1.00 0.00 N ATOM 0 H LYS A 20 0.305 3.776 -9.780 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.200 4.978 -12.031 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.002 3.426 -9.563 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.129 4.556 -10.288 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.807 2.541 -12.079 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.058 1.980 -10.987 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.390 2.558 -12.773 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.376 4.102 -11.944 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.179 3.544 -13.921 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.779 3.887 -14.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.565 6.032 -14.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.030 5.724 -12.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.921 5.729 -13.765 1.00 0.00 H new ATOM 247 N THR A 21 -2.261 6.813 -10.303 1.00 0.00 N ATOM 248 CA THR A 21 -2.415 8.105 -9.645 1.00 0.00 C ATOM 249 C THR A 21 -3.886 8.472 -9.492 1.00 0.00 C ATOM 250 O THR A 21 -4.723 8.075 -10.303 1.00 0.00 O ATOM 251 CB THR A 21 -1.697 9.222 -10.426 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.963 9.089 -11.827 1.00 0.00 O ATOM 253 CG2 THR A 21 -0.196 9.174 -10.183 1.00 0.00 C ATOM 0 H THR A 21 -3.086 6.498 -10.813 1.00 0.00 H new ATOM 0 HA THR A 21 -1.962 8.013 -8.658 1.00 0.00 H new ATOM 0 HB THR A 21 -2.075 10.182 -10.074 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.505 9.804 -12.316 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.289 9.972 -10.745 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.005 9.305 -9.120 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.195 8.211 -10.510 1.00 0.00 H new ATOM 261 N PHE A 22 -4.196 9.234 -8.448 1.00 0.00 N ATOM 262 CA PHE A 22 -5.567 9.656 -8.189 1.00 0.00 C ATOM 263 C PHE A 22 -5.599 10.861 -7.254 1.00 0.00 C ATOM 264 O PHE A 22 -4.818 10.945 -6.306 1.00 0.00 O ATOM 265 CB PHE A 22 -6.371 8.504 -7.582 1.00 0.00 C ATOM 266 CG PHE A 22 -6.232 7.212 -8.337 1.00 0.00 C ATOM 267 CD1 PHE A 22 -5.183 6.347 -8.068 1.00 0.00 C ATOM 268 CD2 PHE A 22 -7.149 6.863 -9.315 1.00 0.00 C ATOM 269 CE1 PHE A 22 -5.052 5.159 -8.762 1.00 0.00 C ATOM 270 CE2 PHE A 22 -7.023 5.676 -10.011 1.00 0.00 C ATOM 271 CZ PHE A 22 -5.974 4.823 -9.734 1.00 0.00 C ATOM 0 H PHE A 22 -3.515 9.572 -7.767 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.017 9.944 -9.139 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.049 8.350 -6.552 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.424 8.784 -7.548 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.460 6.604 -7.308 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.972 7.526 -9.536 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.229 4.494 -8.544 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.745 5.416 -10.771 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.874 3.894 -10.276 1.00 0.00 H new ATOM 281 N SER A 23 -6.507 11.792 -7.528 1.00 0.00 N ATOM 282 CA SER A 23 -6.638 12.995 -6.715 1.00 0.00 C ATOM 283 C SER A 23 -7.421 12.705 -5.438 1.00 0.00 C ATOM 284 O SER A 23 -7.087 13.205 -4.363 1.00 0.00 O ATOM 285 CB SER A 23 -7.331 14.102 -7.512 1.00 0.00 C ATOM 286 OG SER A 23 -7.109 15.371 -6.921 1.00 0.00 O ATOM 0 H SER A 23 -7.163 11.736 -8.307 1.00 0.00 H new ATOM 0 HA SER A 23 -5.637 13.328 -6.439 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.959 14.104 -8.537 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.401 13.903 -7.562 1.00 0.00 H new ATOM 0 HG SER A 23 -7.561 16.062 -7.450 1.00 0.00 H new ATOM 292 N LEU A 24 -8.465 11.893 -5.564 1.00 0.00 N ATOM 293 CA LEU A 24 -9.297 11.535 -4.421 1.00 0.00 C ATOM 294 C LEU A 24 -8.786 10.262 -3.753 1.00 0.00 C ATOM 295 O LEU A 24 -8.830 9.180 -4.338 1.00 0.00 O ATOM 296 CB LEU A 24 -10.750 11.345 -4.862 1.00 0.00 C ATOM 297 CG LEU A 24 -11.415 12.554 -5.520 1.00 0.00 C ATOM 298 CD1 LEU A 24 -12.789 12.182 -6.055 1.00 0.00 C ATOM 299 CD2 LEU A 24 -11.519 13.708 -4.534 1.00 0.00 C ATOM 0 H LEU A 24 -8.755 11.470 -6.446 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.247 12.349 -3.697 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.790 10.509 -5.560 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -11.339 11.061 -3.990 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.796 12.873 -6.358 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -13.247 13.055 -6.520 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.689 11.388 -6.795 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.418 11.836 -5.234 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.995 14.560 -5.020 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -12.116 13.400 -3.675 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -10.521 13.992 -4.200 1.00 0.00 H new ATOM 311 N LYS A 25 -8.304 10.399 -2.522 1.00 0.00 N ATOM 312 CA LYS A 25 -7.788 9.261 -1.771 1.00 0.00 C ATOM 313 C LYS A 25 -8.729 8.066 -1.879 1.00 0.00 C ATOM 314 O LYS A 25 -8.288 6.928 -2.044 1.00 0.00 O ATOM 315 CB LYS A 25 -7.594 9.639 -0.301 1.00 0.00 C ATOM 316 CG LYS A 25 -8.891 9.960 0.421 1.00 0.00 C ATOM 317 CD LYS A 25 -8.637 10.423 1.846 1.00 0.00 C ATOM 318 CE LYS A 25 -8.614 9.252 2.816 1.00 0.00 C ATOM 319 NZ LYS A 25 -8.919 9.681 4.209 1.00 0.00 N ATOM 0 H LYS A 25 -8.260 11.288 -2.023 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.825 8.983 -2.199 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.095 8.818 0.214 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.931 10.502 -0.241 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.429 10.736 -0.124 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.530 9.077 0.433 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.687 10.955 1.893 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.412 11.129 2.144 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.340 8.503 2.499 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.633 8.777 2.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.894 8.855 4.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.212 10.377 4.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.865 10.112 4.240 1.00 0.00 H new ATOM 333 N SER A 26 -10.029 8.331 -1.787 1.00 0.00 N ATOM 334 CA SER A 26 -11.032 7.276 -1.872 1.00 0.00 C ATOM 335 C SER A 26 -10.827 6.431 -3.126 1.00 0.00 C ATOM 336 O SER A 26 -10.797 5.203 -3.060 1.00 0.00 O ATOM 337 CB SER A 26 -12.438 7.880 -1.875 1.00 0.00 C ATOM 338 OG SER A 26 -12.843 8.235 -0.565 1.00 0.00 O ATOM 0 H SER A 26 -10.412 9.267 -1.654 1.00 0.00 H new ATOM 0 HA SER A 26 -10.922 6.632 -0.999 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.457 8.761 -2.516 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.144 7.164 -2.296 1.00 0.00 H new ATOM 0 HG SER A 26 -13.744 8.620 -0.594 1.00 0.00 H new ATOM 344 N GLN A 27 -10.686 7.099 -4.266 1.00 0.00 N ATOM 345 CA GLN A 27 -10.484 6.410 -5.535 1.00 0.00 C ATOM 346 C GLN A 27 -9.324 5.424 -5.440 1.00 0.00 C ATOM 347 O GLN A 27 -9.432 4.279 -5.882 1.00 0.00 O ATOM 348 CB GLN A 27 -10.220 7.421 -6.652 1.00 0.00 C ATOM 349 CG GLN A 27 -11.475 8.120 -7.149 1.00 0.00 C ATOM 350 CD GLN A 27 -12.480 7.158 -7.751 1.00 0.00 C ATOM 351 OE1 GLN A 27 -12.115 6.093 -8.249 1.00 0.00 O ATOM 352 NE2 GLN A 27 -13.754 7.529 -7.708 1.00 0.00 N ATOM 0 H GLN A 27 -10.708 8.116 -4.337 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.392 5.853 -5.766 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.515 8.171 -6.293 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.744 6.910 -7.488 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.941 8.654 -6.321 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -11.200 8.866 -7.895 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -14.011 8.421 -7.285 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -14.475 6.922 -8.098 1.00 0.00 H new ATOM 361 N LEU A 28 -8.216 5.875 -4.863 1.00 0.00 N ATOM 362 CA LEU A 28 -7.035 5.033 -4.711 1.00 0.00 C ATOM 363 C LEU A 28 -7.337 3.827 -3.827 1.00 0.00 C ATOM 364 O LEU A 28 -7.129 2.682 -4.230 1.00 0.00 O ATOM 365 CB LEU A 28 -5.882 5.841 -4.114 1.00 0.00 C ATOM 366 CG LEU A 28 -4.633 5.046 -3.732 1.00 0.00 C ATOM 367 CD1 LEU A 28 -3.964 4.474 -4.972 1.00 0.00 C ATOM 368 CD2 LEU A 28 -3.660 5.921 -2.955 1.00 0.00 C ATOM 0 H LEU A 28 -8.111 6.819 -4.493 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.745 4.674 -5.698 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.594 6.610 -4.831 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.247 6.355 -3.225 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.936 4.217 -3.092 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.077 3.912 -4.680 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.660 3.812 -5.488 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.675 5.287 -5.638 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.777 5.338 -2.692 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.364 6.771 -3.570 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.141 6.282 -2.046 1.00 0.00 H new ATOM 380 N ILE A 29 -7.830 4.092 -2.622 1.00 0.00 N ATOM 381 CA ILE A 29 -8.164 3.028 -1.683 1.00 0.00 C ATOM 382 C ILE A 29 -8.988 1.937 -2.358 1.00 0.00 C ATOM 383 O ILE A 29 -8.741 0.747 -2.163 1.00 0.00 O ATOM 384 CB ILE A 29 -8.946 3.571 -0.472 1.00 0.00 C ATOM 385 CG1 ILE A 29 -8.097 4.583 0.299 1.00 0.00 C ATOM 386 CG2 ILE A 29 -9.374 2.428 0.437 1.00 0.00 C ATOM 387 CD1 ILE A 29 -8.915 5.593 1.073 1.00 0.00 C ATOM 0 H ILE A 29 -8.007 5.034 -2.273 1.00 0.00 H new ATOM 0 HA ILE A 29 -7.221 2.606 -1.337 1.00 0.00 H new ATOM 0 HB ILE A 29 -9.841 4.077 -0.833 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.447 4.047 0.991 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.451 5.111 -0.402 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -9.925 2.827 1.288 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -10.012 1.741 -0.119 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -8.492 1.896 0.793 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -8.247 6.279 1.595 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.546 6.155 0.384 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -9.542 5.074 1.798 1.00 0.00 H new ATOM 399 N VAL A 30 -9.967 2.351 -3.156 1.00 0.00 N ATOM 400 CA VAL A 30 -10.826 1.409 -3.864 1.00 0.00 C ATOM 401 C VAL A 30 -10.059 0.686 -4.966 1.00 0.00 C ATOM 402 O VAL A 30 -10.101 -0.541 -5.064 1.00 0.00 O ATOM 403 CB VAL A 30 -12.046 2.117 -4.483 1.00 0.00 C ATOM 404 CG1 VAL A 30 -12.932 1.118 -5.210 1.00 0.00 C ATOM 405 CG2 VAL A 30 -12.831 2.859 -3.412 1.00 0.00 C ATOM 0 H VAL A 30 -10.185 3.332 -3.328 1.00 0.00 H new ATOM 0 HA VAL A 30 -11.171 0.682 -3.129 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.690 2.846 -5.211 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -13.788 1.637 -5.640 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.362 0.637 -6.005 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.282 0.362 -4.506 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.689 3.353 -3.867 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.177 2.151 -2.659 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.190 3.605 -2.942 1.00 0.00 H new ATOM 415 N HIS A 31 -9.357 1.454 -5.793 1.00 0.00 N ATOM 416 CA HIS A 31 -8.578 0.887 -6.888 1.00 0.00 C ATOM 417 C HIS A 31 -7.713 -0.270 -6.397 1.00 0.00 C ATOM 418 O HIS A 31 -7.562 -1.279 -7.085 1.00 0.00 O ATOM 419 CB HIS A 31 -7.698 1.962 -7.526 1.00 0.00 C ATOM 420 CG HIS A 31 -6.497 1.411 -8.231 1.00 0.00 C ATOM 421 ND1 HIS A 31 -6.569 0.768 -9.449 1.00 0.00 N ATOM 422 CD2 HIS A 31 -5.189 1.412 -7.884 1.00 0.00 C ATOM 423 CE1 HIS A 31 -5.356 0.396 -9.820 1.00 0.00 C ATOM 424 NE2 HIS A 31 -4.501 0.775 -8.887 1.00 0.00 N ATOM 0 H HIS A 31 -9.312 2.471 -5.726 1.00 0.00 H new ATOM 0 HA HIS A 31 -9.273 0.506 -7.636 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.295 2.535 -8.236 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.369 2.656 -6.753 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -7.424 0.605 -9.980 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.765 1.835 -6.985 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.107 -0.128 -10.731 1.00 0.00 H new ATOM 432 N GLN A 32 -7.148 -0.115 -5.204 1.00 0.00 N ATOM 433 CA GLN A 32 -6.297 -1.147 -4.622 1.00 0.00 C ATOM 434 C GLN A 32 -6.945 -2.522 -4.750 1.00 0.00 C ATOM 435 O GLN A 32 -6.302 -3.485 -5.169 1.00 0.00 O ATOM 436 CB GLN A 32 -6.017 -0.837 -3.151 1.00 0.00 C ATOM 437 CG GLN A 32 -5.186 0.419 -2.942 1.00 0.00 C ATOM 438 CD GLN A 32 -4.434 0.409 -1.625 1.00 0.00 C ATOM 439 OE1 GLN A 32 -3.677 -0.517 -1.337 1.00 0.00 O ATOM 440 NE2 GLN A 32 -4.640 1.443 -0.818 1.00 0.00 N ATOM 0 H GLN A 32 -7.264 0.714 -4.622 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.354 -1.157 -5.169 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -6.965 -0.727 -2.624 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -5.499 -1.684 -2.702 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.474 0.520 -3.762 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.838 1.292 -2.977 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -5.277 2.189 -1.098 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.161 1.491 0.081 1.00 0.00 H new ATOM 449 N ARG A 33 -8.220 -2.607 -4.385 1.00 0.00 N ATOM 450 CA ARG A 33 -8.953 -3.864 -4.457 1.00 0.00 C ATOM 451 C ARG A 33 -8.884 -4.455 -5.862 1.00 0.00 C ATOM 452 O ARG A 33 -8.606 -5.641 -6.035 1.00 0.00 O ATOM 453 CB ARG A 33 -10.413 -3.652 -4.053 1.00 0.00 C ATOM 454 CG ARG A 33 -10.599 -3.343 -2.577 1.00 0.00 C ATOM 455 CD ARG A 33 -12.052 -3.039 -2.249 1.00 0.00 C ATOM 456 NE ARG A 33 -12.893 -4.231 -2.333 1.00 0.00 N ATOM 457 CZ ARG A 33 -12.797 -5.258 -1.498 1.00 0.00 C ATOM 458 NH1 ARG A 33 -11.902 -5.241 -0.519 1.00 0.00 N ATOM 459 NH2 ARG A 33 -13.598 -6.307 -1.639 1.00 0.00 N ATOM 0 H ARG A 33 -8.767 -1.820 -4.036 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.489 -4.565 -3.763 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -10.829 -2.834 -4.642 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -10.984 -4.547 -4.303 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -10.260 -4.191 -1.981 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.977 -2.491 -2.302 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -12.117 -2.620 -1.245 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -12.428 -2.281 -2.936 1.00 0.00 H new ATOM 0 HE ARG A 33 -13.592 -4.276 -3.074 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -11.285 -4.437 -0.406 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -11.831 -6.032 0.121 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -14.288 -6.324 -2.390 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -13.523 -7.096 -0.997 1.00 0.00 H new