USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 190 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 164:sc= 0.209 USER MOD Set 1.2: A 18 CYS SG : rot -40:sc= -0.252 USER MOD Set 1.3: A 20 LYS NZ :NH3+ -131:sc= -1.16 (180deg=-3.39!) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -5.34! K(o=-7.9!,f=-9.7) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -1.31 K(o=-7.9,f=-11) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc=-0.00684 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.362 X(o=-0.36,f=-0.51) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.0169 X(o=-0.017,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N TYR A 13 -7.275 -0.981 0.122 1.00 0.00 N ATOM 141 CA TYR A 13 -6.059 -0.292 -0.293 1.00 0.00 C ATOM 142 C TYR A 13 -4.819 -1.045 0.177 1.00 0.00 C ATOM 143 O TYR A 13 -4.771 -1.542 1.303 1.00 0.00 O ATOM 144 CB TYR A 13 -6.043 1.135 0.257 1.00 0.00 C ATOM 145 CG TYR A 13 -7.406 1.788 0.287 1.00 0.00 C ATOM 146 CD1 TYR A 13 -7.881 2.501 -0.807 1.00 0.00 C ATOM 147 CD2 TYR A 13 -8.219 1.695 1.410 1.00 0.00 C ATOM 148 CE1 TYR A 13 -9.126 3.100 -0.785 1.00 0.00 C ATOM 149 CE2 TYR A 13 -9.466 2.289 1.441 1.00 0.00 C ATOM 150 CZ TYR A 13 -9.914 2.991 0.342 1.00 0.00 C ATOM 151 OH TYR A 13 -11.155 3.585 0.369 1.00 0.00 O ATOM 0 HA TYR A 13 -6.047 -0.254 -1.382 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.634 1.121 1.267 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.372 1.742 -0.351 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.266 2.589 -1.690 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.870 1.149 2.274 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.480 3.650 -1.645 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.086 2.204 2.321 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.581 3.413 1.234 1.00 0.00 H new ATOM 161 N ILE A 14 -3.817 -1.123 -0.692 1.00 0.00 N ATOM 162 CA ILE A 14 -2.575 -1.813 -0.366 1.00 0.00 C ATOM 163 C ILE A 14 -1.399 -1.222 -1.136 1.00 0.00 C ATOM 164 O ILE A 14 -1.406 -1.181 -2.367 1.00 0.00 O ATOM 165 CB ILE A 14 -2.671 -3.319 -0.673 1.00 0.00 C ATOM 166 CG1 ILE A 14 -3.704 -3.984 0.239 1.00 0.00 C ATOM 167 CG2 ILE A 14 -1.310 -3.980 -0.511 1.00 0.00 C ATOM 168 CD1 ILE A 14 -5.108 -3.962 -0.323 1.00 0.00 C ATOM 0 H ILE A 14 -3.841 -0.717 -1.627 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.410 -1.678 0.703 1.00 0.00 H new ATOM 0 HB ILE A 14 -2.994 -3.444 -1.707 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.408 -5.018 0.416 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.700 -3.481 1.206 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.394 -5.044 -0.731 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.599 -3.522 -1.199 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.961 -3.848 0.513 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.787 -4.450 0.376 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.423 -2.930 -0.474 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.127 -4.490 -1.276 1.00 0.00 H new ATOM 180 N CYS A 15 -0.389 -0.766 -0.404 1.00 0.00 N ATOM 181 CA CYS A 15 0.796 -0.178 -1.017 1.00 0.00 C ATOM 182 C CYS A 15 1.436 -1.149 -2.006 1.00 0.00 C ATOM 183 O CYS A 15 1.488 -2.355 -1.764 1.00 0.00 O ATOM 184 CB CYS A 15 1.811 0.213 0.059 1.00 0.00 C ATOM 185 SG CYS A 15 3.414 0.775 -0.600 1.00 0.00 S ATOM 0 H CYS A 15 -0.367 -0.792 0.615 1.00 0.00 H new ATOM 0 HA CYS A 15 0.488 0.716 -1.560 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.385 1.006 0.674 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.979 -0.643 0.713 1.00 0.00 H new ATOM 0 HG CYS A 15 4.072 1.398 0.332 1.00 0.00 H new ATOM 190 N THR A 16 1.922 -0.613 -3.121 1.00 0.00 N ATOM 191 CA THR A 16 2.557 -1.431 -4.147 1.00 0.00 C ATOM 192 C THR A 16 4.074 -1.410 -4.006 1.00 0.00 C ATOM 193 O THR A 16 4.758 -2.353 -4.404 1.00 0.00 O ATOM 194 CB THR A 16 2.177 -0.952 -5.561 1.00 0.00 C ATOM 195 OG1 THR A 16 2.927 -1.678 -6.542 1.00 0.00 O ATOM 196 CG2 THR A 16 2.440 0.539 -5.717 1.00 0.00 C ATOM 0 H THR A 16 1.888 0.383 -3.337 1.00 0.00 H new ATOM 0 HA THR A 16 2.197 -2.450 -4.007 1.00 0.00 H new ATOM 0 HB THR A 16 1.113 -1.135 -5.708 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.679 -1.369 -7.438 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.164 0.854 -6.723 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.846 1.091 -4.988 1.00 0.00 H new ATOM 0 HG23 THR A 16 3.498 0.741 -5.551 1.00 0.00 H new ATOM 204 N VAL A 17 4.596 -0.328 -3.436 1.00 0.00 N ATOM 205 CA VAL A 17 6.034 -0.185 -3.240 1.00 0.00 C ATOM 206 C VAL A 17 6.594 -1.340 -2.419 1.00 0.00 C ATOM 207 O VAL A 17 7.432 -2.107 -2.896 1.00 0.00 O ATOM 208 CB VAL A 17 6.375 1.143 -2.538 1.00 0.00 C ATOM 209 CG1 VAL A 17 7.880 1.283 -2.364 1.00 0.00 C ATOM 210 CG2 VAL A 17 5.809 2.319 -3.319 1.00 0.00 C ATOM 0 H VAL A 17 4.044 0.462 -3.102 1.00 0.00 H new ATOM 0 HA VAL A 17 6.491 -0.192 -4.230 1.00 0.00 H new ATOM 0 HB VAL A 17 5.917 1.139 -1.549 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.102 2.227 -1.866 1.00 0.00 H new ATOM 0 HG12 VAL A 17 8.255 0.457 -1.760 1.00 0.00 H new ATOM 0 HG13 VAL A 17 8.362 1.266 -3.341 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.059 3.249 -2.809 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.236 2.329 -4.322 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.725 2.223 -3.387 1.00 0.00 H new ATOM 220 N CYS A 18 6.126 -1.461 -1.181 1.00 0.00 N ATOM 221 CA CYS A 18 6.579 -2.523 -0.291 1.00 0.00 C ATOM 222 C CYS A 18 5.558 -3.655 -0.231 1.00 0.00 C ATOM 223 O CYS A 18 5.914 -4.831 -0.298 1.00 0.00 O ATOM 224 CB CYS A 18 6.828 -1.969 1.113 1.00 0.00 C ATOM 225 SG CYS A 18 5.356 -1.231 1.892 1.00 0.00 S ATOM 0 H CYS A 18 5.432 -0.836 -0.771 1.00 0.00 H new ATOM 0 HA CYS A 18 7.513 -2.921 -0.687 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.198 -2.773 1.749 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.615 -1.216 1.061 1.00 0.00 H new ATOM 0 HG CYS A 18 4.687 -0.556 1.004 1.00 0.00 H new ATOM 230 N GLY A 19 4.285 -3.290 -0.103 1.00 0.00 N ATOM 231 CA GLY A 19 3.232 -4.286 -0.036 1.00 0.00 C ATOM 232 C GLY A 19 2.454 -4.219 1.264 1.00 0.00 C ATOM 233 O GLY A 19 1.962 -5.236 1.755 1.00 0.00 O ATOM 0 H GLY A 19 3.965 -2.323 -0.045 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.548 -4.145 -0.873 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.668 -5.279 -0.145 1.00 0.00 H new ATOM 237 N LYS A 20 2.342 -3.020 1.824 1.00 0.00 N ATOM 238 CA LYS A 20 1.619 -2.823 3.075 1.00 0.00 C ATOM 239 C LYS A 20 0.119 -2.709 2.824 1.00 0.00 C ATOM 240 O LYS A 20 -0.313 -2.074 1.862 1.00 0.00 O ATOM 241 CB LYS A 20 2.125 -1.567 3.788 1.00 0.00 C ATOM 242 CG LYS A 20 1.943 -1.608 5.295 1.00 0.00 C ATOM 243 CD LYS A 20 3.154 -2.211 5.987 1.00 0.00 C ATOM 244 CE LYS A 20 3.196 -3.722 5.823 1.00 0.00 C ATOM 245 NZ LYS A 20 3.951 -4.127 4.604 1.00 0.00 N ATOM 0 H LYS A 20 2.743 -2.169 1.431 1.00 0.00 H new ATOM 0 HA LYS A 20 1.798 -3.691 3.710 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.183 -1.432 3.562 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.601 -0.698 3.391 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.774 -0.598 5.670 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.055 -2.191 5.539 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.064 -1.774 5.576 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.131 -1.960 7.047 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.659 -4.170 6.702 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.179 -4.110 5.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.390 -4.814 4.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.136 -3.289 4.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.854 -4.560 4.883 1.00 0.00 H new ATOM 259 N ALA A 21 -0.671 -3.328 3.696 1.00 0.00 N ATOM 260 CA ALA A 21 -2.122 -3.292 3.571 1.00 0.00 C ATOM 261 C ALA A 21 -2.737 -2.324 4.576 1.00 0.00 C ATOM 262 O ALA A 21 -2.349 -2.298 5.744 1.00 0.00 O ATOM 263 CB ALA A 21 -2.702 -4.687 3.755 1.00 0.00 C ATOM 0 H ALA A 21 -0.330 -3.860 4.496 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.367 -2.938 2.570 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.787 -4.645 3.659 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.296 -5.353 2.994 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.439 -5.063 4.744 1.00 0.00 H new ATOM 269 N PHE A 22 -3.697 -1.529 4.114 1.00 0.00 N ATOM 270 CA PHE A 22 -4.364 -0.558 4.973 1.00 0.00 C ATOM 271 C PHE A 22 -5.877 -0.612 4.783 1.00 0.00 C ATOM 272 O PHE A 22 -6.369 -0.783 3.667 1.00 0.00 O ATOM 273 CB PHE A 22 -3.852 0.853 4.676 1.00 0.00 C ATOM 274 CG PHE A 22 -2.425 1.072 5.091 1.00 0.00 C ATOM 275 CD1 PHE A 22 -2.113 1.408 6.399 1.00 0.00 C ATOM 276 CD2 PHE A 22 -1.395 0.944 4.173 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.801 1.610 6.784 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.081 1.144 4.552 1.00 0.00 C ATOM 279 CZ PHE A 22 0.216 1.479 5.859 1.00 0.00 C ATOM 0 H PHE A 22 -4.030 -1.538 3.150 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.136 -0.810 6.009 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.945 1.047 3.608 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.486 1.576 5.188 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.905 1.513 7.126 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.622 0.685 3.149 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.571 1.870 7.807 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.713 1.039 3.827 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.242 1.638 6.157 1.00 0.00 H new ATOM 289 N THR A 23 -6.611 -0.467 5.882 1.00 0.00 N ATOM 290 CA THR A 23 -8.067 -0.501 5.838 1.00 0.00 C ATOM 291 C THR A 23 -8.631 0.793 5.263 1.00 0.00 C ATOM 292 O THR A 23 -9.566 0.773 4.462 1.00 0.00 O ATOM 293 CB THR A 23 -8.666 -0.731 7.238 1.00 0.00 C ATOM 294 OG1 THR A 23 -8.265 0.322 8.122 1.00 0.00 O ATOM 295 CG2 THR A 23 -8.221 -2.072 7.804 1.00 0.00 C ATOM 0 H THR A 23 -6.220 -0.325 6.813 1.00 0.00 H new ATOM 0 HA THR A 23 -8.344 -1.333 5.191 1.00 0.00 H new ATOM 0 HB THR A 23 -9.752 -0.735 7.148 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.652 0.169 9.009 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.657 -2.212 8.793 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.553 -2.874 7.144 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.134 -2.092 7.880 1.00 0.00 H new ATOM 303 N ASP A 24 -8.056 1.917 5.676 1.00 0.00 N ATOM 304 CA ASP A 24 -8.500 3.223 5.200 1.00 0.00 C ATOM 305 C ASP A 24 -7.510 3.800 4.193 1.00 0.00 C ATOM 306 O ASP A 24 -6.297 3.668 4.355 1.00 0.00 O ATOM 307 CB ASP A 24 -8.672 4.186 6.375 1.00 0.00 C ATOM 308 CG ASP A 24 -9.385 5.464 5.977 1.00 0.00 C ATOM 309 OD1 ASP A 24 -8.882 6.168 5.077 1.00 0.00 O ATOM 310 OD2 ASP A 24 -10.446 5.759 6.566 1.00 0.00 O ATOM 0 H ASP A 24 -7.282 1.951 6.339 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.461 3.094 4.703 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -9.234 3.691 7.167 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.693 4.432 6.785 1.00 0.00 H new ATOM 315 N ARG A 25 -8.036 4.438 3.152 1.00 0.00 N ATOM 316 CA ARG A 25 -7.199 5.032 2.118 1.00 0.00 C ATOM 317 C ARG A 25 -6.174 5.985 2.728 1.00 0.00 C ATOM 318 O ARG A 25 -4.968 5.789 2.585 1.00 0.00 O ATOM 319 CB ARG A 25 -8.062 5.780 1.100 1.00 0.00 C ATOM 320 CG ARG A 25 -7.260 6.459 0.003 1.00 0.00 C ATOM 321 CD ARG A 25 -8.097 7.484 -0.747 1.00 0.00 C ATOM 322 NE ARG A 25 -7.652 7.649 -2.128 1.00 0.00 N ATOM 323 CZ ARG A 25 -7.822 6.728 -3.070 1.00 0.00 C ATOM 324 NH1 ARG A 25 -8.423 5.582 -2.781 1.00 0.00 N ATOM 325 NH2 ARG A 25 -7.390 6.952 -4.304 1.00 0.00 N ATOM 0 H ARG A 25 -9.038 4.556 3.003 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.666 4.227 1.612 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.762 5.079 0.645 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.656 6.531 1.622 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.388 6.948 0.438 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.890 5.709 -0.696 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.142 7.175 -0.737 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.043 8.443 -0.232 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.185 8.519 -2.383 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.756 5.406 -1.833 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.552 4.877 -3.506 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.927 7.832 -4.530 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.521 6.244 -5.027 1.00 0.00 H new ATOM 339 N SER A 26 -6.665 7.016 3.409 1.00 0.00 N ATOM 340 CA SER A 26 -5.793 8.001 4.038 1.00 0.00 C ATOM 341 C SER A 26 -4.560 7.331 4.638 1.00 0.00 C ATOM 342 O SER A 26 -3.428 7.719 4.353 1.00 0.00 O ATOM 343 CB SER A 26 -6.551 8.766 5.124 1.00 0.00 C ATOM 344 OG SER A 26 -5.939 10.015 5.390 1.00 0.00 O ATOM 0 H SER A 26 -7.661 7.191 3.539 1.00 0.00 H new ATOM 0 HA SER A 26 -5.467 8.703 3.271 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.583 8.923 4.810 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.583 8.171 6.037 1.00 0.00 H new ATOM 0 HG SER A 26 -6.444 10.485 6.086 1.00 0.00 H new ATOM 350 N ASN A 27 -4.790 6.322 5.472 1.00 0.00 N ATOM 351 CA ASN A 27 -3.700 5.597 6.114 1.00 0.00 C ATOM 352 C ASN A 27 -2.617 5.234 5.101 1.00 0.00 C ATOM 353 O ASN A 27 -1.438 5.529 5.304 1.00 0.00 O ATOM 354 CB ASN A 27 -4.229 4.329 6.787 1.00 0.00 C ATOM 355 CG ASN A 27 -4.657 4.572 8.221 1.00 0.00 C ATOM 356 OD1 ASN A 27 -3.955 5.231 8.988 1.00 0.00 O ATOM 357 ND2 ASN A 27 -5.816 4.039 8.591 1.00 0.00 N ATOM 0 H ASN A 27 -5.722 5.988 5.719 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.262 6.247 6.872 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.076 3.945 6.218 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.456 3.560 6.766 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.156 4.169 9.544 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.366 3.500 7.922 1.00 0.00 H new ATOM 364 N LEU A 28 -3.025 4.595 4.011 1.00 0.00 N ATOM 365 CA LEU A 28 -2.091 4.192 2.965 1.00 0.00 C ATOM 366 C LEU A 28 -1.286 5.387 2.465 1.00 0.00 C ATOM 367 O LEU A 28 -0.055 5.364 2.469 1.00 0.00 O ATOM 368 CB LEU A 28 -2.845 3.547 1.801 1.00 0.00 C ATOM 369 CG LEU A 28 -2.038 3.320 0.522 1.00 0.00 C ATOM 370 CD1 LEU A 28 -0.878 2.372 0.783 1.00 0.00 C ATOM 371 CD2 LEU A 28 -2.932 2.780 -0.584 1.00 0.00 C ATOM 0 H LEU A 28 -3.997 4.344 3.828 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.400 3.464 3.390 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.236 2.586 2.135 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.703 4.173 1.559 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.631 4.278 0.198 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.316 2.223 -0.139 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.223 2.799 1.543 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.263 1.414 1.132 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.341 2.625 -1.486 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.369 1.832 -0.269 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.728 3.496 -0.790 1.00 0.00 H new ATOM 383 N ILE A 29 -1.989 6.430 2.036 1.00 0.00 N ATOM 384 CA ILE A 29 -1.340 7.635 1.536 1.00 0.00 C ATOM 385 C ILE A 29 -0.285 8.138 2.516 1.00 0.00 C ATOM 386 O ILE A 29 0.814 8.525 2.119 1.00 0.00 O ATOM 387 CB ILE A 29 -2.361 8.758 1.276 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.440 8.281 0.303 1.00 0.00 C ATOM 389 CG2 ILE A 29 -1.661 9.996 0.735 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.711 9.099 0.360 1.00 0.00 C ATOM 0 H ILE A 29 -3.008 6.464 2.025 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.860 7.368 0.595 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.840 9.019 2.220 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.042 8.313 -0.711 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.678 7.240 0.519 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.396 10.781 0.556 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.927 10.345 1.461 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.158 9.750 -0.200 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.431 8.703 -0.357 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.132 9.047 1.364 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.487 10.137 0.114 1.00 0.00 H new ATOM 402 N LYS A 30 -0.627 8.130 3.800 1.00 0.00 N ATOM 403 CA LYS A 30 0.290 8.582 4.840 1.00 0.00 C ATOM 404 C LYS A 30 1.459 7.614 4.993 1.00 0.00 C ATOM 405 O LYS A 30 2.553 8.005 5.401 1.00 0.00 O ATOM 406 CB LYS A 30 -0.447 8.723 6.173 1.00 0.00 C ATOM 407 CG LYS A 30 0.479 8.810 7.374 1.00 0.00 C ATOM 408 CD LYS A 30 -0.298 9.011 8.664 1.00 0.00 C ATOM 409 CE LYS A 30 -0.708 7.682 9.280 1.00 0.00 C ATOM 410 NZ LYS A 30 -1.685 7.863 10.389 1.00 0.00 N ATOM 0 H LYS A 30 -1.534 7.815 4.146 1.00 0.00 H new ATOM 0 HA LYS A 30 0.683 9.555 4.545 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.071 9.616 6.141 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.115 7.871 6.301 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.072 7.898 7.444 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.178 9.635 7.237 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.312 9.570 9.374 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.186 9.611 8.465 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.145 7.045 8.511 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.176 7.167 9.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.939 6.935 10.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.259 8.450 11.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.540 8.331 10.026 1.00 0.00 H new ATOM 424 N HIS A 31 1.222 6.349 4.661 1.00 0.00 N ATOM 425 CA HIS A 31 2.256 5.325 4.760 1.00 0.00 C ATOM 426 C HIS A 31 3.265 5.461 3.624 1.00 0.00 C ATOM 427 O HIS A 31 4.469 5.313 3.830 1.00 0.00 O ATOM 428 CB HIS A 31 1.628 3.931 4.736 1.00 0.00 C ATOM 429 CG HIS A 31 2.548 2.869 4.218 1.00 0.00 C ATOM 430 ND1 HIS A 31 3.324 2.080 5.040 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.813 2.466 2.953 1.00 0.00 C ATOM 432 CE1 HIS A 31 4.027 1.238 4.304 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.735 1.452 3.033 1.00 0.00 N ATOM 0 H HIS A 31 0.323 6.008 4.321 1.00 0.00 H new ATOM 0 HA HIS A 31 2.779 5.463 5.706 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.312 3.666 5.745 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.731 3.956 4.118 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.380 2.868 2.049 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.722 0.500 4.677 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.130 0.946 2.240 1.00 0.00 H new ATOM 441 N GLN A 32 2.765 5.744 2.425 1.00 0.00 N ATOM 442 CA GLN A 32 3.624 5.898 1.257 1.00 0.00 C ATOM 443 C GLN A 32 4.760 6.875 1.541 1.00 0.00 C ATOM 444 O GLN A 32 5.806 6.833 0.894 1.00 0.00 O ATOM 445 CB GLN A 32 2.807 6.382 0.057 1.00 0.00 C ATOM 446 CG GLN A 32 2.226 5.253 -0.779 1.00 0.00 C ATOM 447 CD GLN A 32 1.373 5.756 -1.927 1.00 0.00 C ATOM 448 OE1 GLN A 32 1.818 6.573 -2.734 1.00 0.00 O ATOM 449 NE2 GLN A 32 0.140 5.271 -2.006 1.00 0.00 N ATOM 0 H GLN A 32 1.770 5.871 2.237 1.00 0.00 H new ATOM 0 HA GLN A 32 4.056 4.925 1.025 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.994 7.015 0.413 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.440 7.003 -0.576 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.039 4.644 -1.175 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.624 4.606 -0.141 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.188 4.595 -1.315 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.480 5.574 -2.757 1.00 0.00 H new ATOM 458 N LYS A 33 4.547 7.756 2.513 1.00 0.00 N ATOM 459 CA LYS A 33 5.552 8.744 2.885 1.00 0.00 C ATOM 460 C LYS A 33 6.848 8.065 3.317 1.00 0.00 C ATOM 461 O LYS A 33 7.936 8.614 3.138 1.00 0.00 O ATOM 462 CB LYS A 33 5.029 9.634 4.014 1.00 0.00 C ATOM 463 CG LYS A 33 4.222 10.824 3.526 1.00 0.00 C ATOM 464 CD LYS A 33 3.092 10.393 2.606 1.00 0.00 C ATOM 465 CE LYS A 33 2.294 11.587 2.105 1.00 0.00 C ATOM 466 NZ LYS A 33 2.977 12.275 0.975 1.00 0.00 N ATOM 0 H LYS A 33 3.686 7.805 3.058 1.00 0.00 H new ATOM 0 HA LYS A 33 5.759 9.361 2.011 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.409 9.034 4.681 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.873 9.995 4.602 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.811 11.361 4.381 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.877 11.517 2.999 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.502 9.846 1.757 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.430 9.709 3.137 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.306 11.255 1.785 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.144 12.292 2.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.402 13.083 0.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.909 12.614 1.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.098 11.609 0.185 1.00 0.00 H new ATOM 480 N ILE A 34 6.724 6.870 3.884 1.00 0.00 N ATOM 481 CA ILE A 34 7.886 6.117 4.339 1.00 0.00 C ATOM 482 C ILE A 34 8.833 5.815 3.182 1.00 0.00 C ATOM 483 O ILE A 34 10.002 5.492 3.390 1.00 0.00 O ATOM 484 CB ILE A 34 7.472 4.793 5.008 1.00 0.00 C ATOM 485 CG1 ILE A 34 7.113 3.751 3.946 1.00 0.00 C ATOM 486 CG2 ILE A 34 6.302 5.020 5.953 1.00 0.00 C ATOM 487 CD1 ILE A 34 6.754 2.400 4.524 1.00 0.00 C ATOM 0 H ILE A 34 5.831 6.402 4.039 1.00 0.00 H new ATOM 0 HA ILE A 34 8.399 6.740 5.072 1.00 0.00 H new ATOM 0 HB ILE A 34 8.314 4.417 5.589 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.274 4.119 3.356 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.955 3.634 3.264 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.021 4.075 6.418 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.591 5.733 6.725 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.454 5.415 5.394 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.511 1.711 3.715 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.600 2.010 5.091 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.892 2.504 5.184 1.00 0.00 H new ATOM 499 N HIS A 35 8.319 5.925 1.961 1.00 0.00 N ATOM 500 CA HIS A 35 9.119 5.666 0.769 1.00 0.00 C ATOM 501 C HIS A 35 9.673 6.966 0.193 1.00 0.00 C ATOM 502 O HIS A 35 10.051 7.028 -0.977 1.00 0.00 O ATOM 503 CB HIS A 35 8.282 4.943 -0.286 1.00 0.00 C ATOM 504 CG HIS A 35 7.556 3.745 0.243 1.00 0.00 C ATOM 505 ND1 HIS A 35 8.195 2.689 0.858 1.00 0.00 N ATOM 506 CD2 HIS A 35 6.237 3.439 0.248 1.00 0.00 C ATOM 507 CE1 HIS A 35 7.301 1.785 1.216 1.00 0.00 C ATOM 508 NE2 HIS A 35 6.105 2.216 0.858 1.00 0.00 N ATOM 0 H HIS A 35 7.353 6.192 1.771 1.00 0.00 H new ATOM 0 HA HIS A 35 9.957 5.030 1.055 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.557 5.642 -0.704 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.933 4.632 -1.103 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.201 2.617 1.012 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.438 4.044 -0.153 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.512 0.852 1.717 1.00 0.00 H new