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 177:sc= -0.372 USER MOD Set 1.2: A 18 CYS SG : rot -95:sc= -0.0839 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -4.62 X(o=-12,f=-12) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -7.24! C(o=-12!,f=-14!) 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 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.186 USER MOD Single : A 26 SER OG : rot 90:sc= 0.0581 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.0029 X(o=-0.0029,f=-0.43) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N TYR A 13 -7.192 -1.284 0.242 1.00 0.00 N ATOM 141 CA TYR A 13 -6.017 -0.613 -0.302 1.00 0.00 C ATOM 142 C TYR A 13 -4.744 -1.382 0.038 1.00 0.00 C ATOM 143 O TYR A 13 -4.644 -2.001 1.097 1.00 0.00 O ATOM 144 CB TYR A 13 -5.924 0.814 0.239 1.00 0.00 C ATOM 145 CG TYR A 13 -7.237 1.563 0.203 1.00 0.00 C ATOM 146 CD1 TYR A 13 -7.620 2.279 -0.924 1.00 0.00 C ATOM 147 CD2 TYR A 13 -8.094 1.555 1.296 1.00 0.00 C ATOM 148 CE1 TYR A 13 -8.819 2.965 -0.961 1.00 0.00 C ATOM 149 CE2 TYR A 13 -9.295 2.236 1.267 1.00 0.00 C ATOM 150 CZ TYR A 13 -9.653 2.940 0.137 1.00 0.00 C ATOM 151 OH TYR A 13 -10.848 3.622 0.104 1.00 0.00 O ATOM 0 HA TYR A 13 -6.119 -0.578 -1.387 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.563 0.781 1.267 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.185 1.366 -0.341 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.970 2.300 -1.786 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.816 1.007 2.184 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.101 3.518 -1.845 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.950 2.217 2.125 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.317 3.502 0.956 1.00 0.00 H new ATOM 161 N ILE A 14 -3.774 -1.337 -0.869 1.00 0.00 N ATOM 162 CA ILE A 14 -2.506 -2.027 -0.666 1.00 0.00 C ATOM 163 C ILE A 14 -1.366 -1.304 -1.375 1.00 0.00 C ATOM 164 O ILE A 14 -1.430 -1.050 -2.578 1.00 0.00 O ATOM 165 CB ILE A 14 -2.570 -3.481 -1.171 1.00 0.00 C ATOM 166 CG1 ILE A 14 -3.579 -4.285 -0.350 1.00 0.00 C ATOM 167 CG2 ILE A 14 -1.193 -4.125 -1.105 1.00 0.00 C ATOM 168 CD1 ILE A 14 -4.990 -4.217 -0.891 1.00 0.00 C ATOM 0 H ILE A 14 -3.842 -0.830 -1.751 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.317 -2.031 0.408 1.00 0.00 H new ATOM 0 HB ILE A 14 -2.898 -3.475 -2.210 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.261 -5.327 -0.318 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.574 -3.918 0.677 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.254 -5.152 -1.465 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.498 -3.563 -1.729 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.839 -4.122 -0.074 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.651 -4.810 -0.259 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.328 -3.181 -0.897 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.009 -4.611 -1.907 1.00 0.00 H new ATOM 180 N CYS A 15 -0.322 -0.975 -0.621 1.00 0.00 N ATOM 181 CA CYS A 15 0.834 -0.282 -1.176 1.00 0.00 C ATOM 182 C CYS A 15 1.522 -1.136 -2.238 1.00 0.00 C ATOM 183 O CYS A 15 1.382 -2.359 -2.254 1.00 0.00 O ATOM 184 CB CYS A 15 1.826 0.068 -0.066 1.00 0.00 C ATOM 185 SG CYS A 15 3.329 0.916 -0.652 1.00 0.00 S ATOM 0 H CYS A 15 -0.253 -1.177 0.376 1.00 0.00 H new ATOM 0 HA CYS A 15 0.484 0.638 -1.645 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.326 0.702 0.667 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.116 -0.848 0.450 1.00 0.00 H new ATOM 0 HG CYS A 15 4.080 1.220 0.365 1.00 0.00 H new ATOM 190 N THR A 16 2.267 -0.482 -3.124 1.00 0.00 N ATOM 191 CA THR A 16 2.976 -1.179 -4.189 1.00 0.00 C ATOM 192 C THR A 16 4.485 -1.076 -4.004 1.00 0.00 C ATOM 193 O THR A 16 5.239 -1.926 -4.479 1.00 0.00 O ATOM 194 CB THR A 16 2.601 -0.619 -5.574 1.00 0.00 C ATOM 195 OG1 THR A 16 2.792 0.800 -5.597 1.00 0.00 O ATOM 196 CG2 THR A 16 1.155 -0.947 -5.917 1.00 0.00 C ATOM 0 H THR A 16 2.395 0.530 -3.125 1.00 0.00 H new ATOM 0 HA THR A 16 2.677 -2.226 -4.135 1.00 0.00 H new ATOM 0 HB THR A 16 3.249 -1.084 -6.317 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.553 1.148 -6.481 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.913 -0.541 -6.899 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.020 -2.029 -5.928 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.495 -0.506 -5.170 1.00 0.00 H new ATOM 204 N VAL A 17 4.922 -0.030 -3.310 1.00 0.00 N ATOM 205 CA VAL A 17 6.342 0.184 -3.060 1.00 0.00 C ATOM 206 C VAL A 17 6.939 -0.969 -2.260 1.00 0.00 C ATOM 207 O VAL A 17 7.967 -1.533 -2.634 1.00 0.00 O ATOM 208 CB VAL A 17 6.587 1.502 -2.302 1.00 0.00 C ATOM 209 CG1 VAL A 17 8.074 1.710 -2.059 1.00 0.00 C ATOM 210 CG2 VAL A 17 5.994 2.675 -3.068 1.00 0.00 C ATOM 0 H VAL A 17 4.312 0.683 -2.911 1.00 0.00 H new ATOM 0 HA VAL A 17 6.830 0.238 -4.033 1.00 0.00 H new ATOM 0 HB VAL A 17 6.090 1.442 -1.334 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.228 2.646 -1.522 1.00 0.00 H new ATOM 0 HG12 VAL A 17 8.465 0.883 -1.466 1.00 0.00 H new ATOM 0 HG13 VAL A 17 8.597 1.750 -3.015 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.176 3.598 -2.518 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.460 2.740 -4.051 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.920 2.528 -3.184 1.00 0.00 H new ATOM 220 N CYS A 18 6.286 -1.315 -1.156 1.00 0.00 N ATOM 221 CA CYS A 18 6.750 -2.401 -0.301 1.00 0.00 C ATOM 222 C CYS A 18 5.751 -3.554 -0.295 1.00 0.00 C ATOM 223 O CYS A 18 6.135 -4.722 -0.335 1.00 0.00 O ATOM 224 CB CYS A 18 6.971 -1.896 1.126 1.00 0.00 C ATOM 225 SG CYS A 18 5.480 -1.196 1.907 1.00 0.00 S ATOM 0 H CYS A 18 5.433 -0.859 -0.832 1.00 0.00 H new ATOM 0 HA CYS A 18 7.696 -2.765 -0.701 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.336 -2.720 1.739 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.753 -1.136 1.114 1.00 0.00 H new ATOM 0 HG CYS A 18 5.467 0.093 1.739 1.00 0.00 H new ATOM 230 N GLY A 19 4.466 -3.216 -0.245 1.00 0.00 N ATOM 231 CA GLY A 19 3.431 -4.234 -0.235 1.00 0.00 C ATOM 232 C GLY A 19 2.780 -4.385 1.126 1.00 0.00 C ATOM 233 O GLY A 19 3.042 -5.350 1.845 1.00 0.00 O ATOM 0 H GLY A 19 4.123 -2.256 -0.211 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.669 -3.981 -0.973 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.862 -5.189 -0.536 1.00 0.00 H new ATOM 237 N LYS A 20 1.929 -3.429 1.482 1.00 0.00 N ATOM 238 CA LYS A 20 1.238 -3.458 2.766 1.00 0.00 C ATOM 239 C LYS A 20 -0.273 -3.378 2.572 1.00 0.00 C ATOM 240 O LYS A 20 -0.766 -3.400 1.444 1.00 0.00 O ATOM 241 CB LYS A 20 1.711 -2.303 3.650 1.00 0.00 C ATOM 242 CG LYS A 20 2.874 -2.668 4.557 1.00 0.00 C ATOM 243 CD LYS A 20 3.022 -1.677 5.700 1.00 0.00 C ATOM 244 CE LYS A 20 1.934 -1.867 6.746 1.00 0.00 C ATOM 245 NZ LYS A 20 2.012 -0.839 7.820 1.00 0.00 N ATOM 0 H LYS A 20 1.701 -2.624 0.899 1.00 0.00 H new ATOM 0 HA LYS A 20 1.475 -4.402 3.256 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.005 -1.467 3.015 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.877 -1.960 4.263 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.722 -3.669 4.960 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.796 -2.695 3.976 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.000 -1.799 6.165 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.979 -0.660 5.309 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.956 -1.818 6.266 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.023 -2.860 7.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.254 -1.003 8.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.935 -0.902 8.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.901 0.107 7.403 1.00 0.00 H new ATOM 259 N ALA A 21 -1.003 -3.283 3.679 1.00 0.00 N ATOM 260 CA ALA A 21 -2.457 -3.196 3.630 1.00 0.00 C ATOM 261 C ALA A 21 -2.977 -2.150 4.610 1.00 0.00 C ATOM 262 O ALA A 21 -2.489 -2.042 5.735 1.00 0.00 O ATOM 263 CB ALA A 21 -3.078 -4.554 3.924 1.00 0.00 C ATOM 0 H ALA A 21 -0.611 -3.264 4.620 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.744 -2.888 2.625 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.164 -4.474 3.884 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.740 -5.277 3.182 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.775 -4.885 4.917 1.00 0.00 H new ATOM 269 N PHE A 22 -3.971 -1.382 4.176 1.00 0.00 N ATOM 270 CA PHE A 22 -4.556 -0.343 5.016 1.00 0.00 C ATOM 271 C PHE A 22 -6.062 -0.247 4.791 1.00 0.00 C ATOM 272 O PHE A 22 -6.525 -0.083 3.661 1.00 0.00 O ATOM 273 CB PHE A 22 -3.899 1.008 4.726 1.00 0.00 C ATOM 274 CG PHE A 22 -2.398 0.970 4.789 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.658 0.521 3.707 1.00 0.00 C ATOM 276 CD2 PHE A 22 -1.729 1.383 5.929 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.277 0.485 3.762 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.348 1.349 5.990 1.00 0.00 C ATOM 279 CZ PHE A 22 0.378 0.900 4.905 1.00 0.00 C ATOM 0 H PHE A 22 -4.388 -1.459 3.248 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.377 -0.610 6.058 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.205 1.347 3.736 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.266 1.743 5.442 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.166 0.196 2.811 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.292 1.736 6.780 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.289 0.133 2.912 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.162 1.673 6.885 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.457 0.873 4.950 1.00 0.00 H new ATOM 289 N THR A 23 -6.825 -0.350 5.875 1.00 0.00 N ATOM 290 CA THR A 23 -8.278 -0.277 5.798 1.00 0.00 C ATOM 291 C THR A 23 -8.726 0.952 5.015 1.00 0.00 C ATOM 292 O THR A 23 -9.369 0.835 3.972 1.00 0.00 O ATOM 293 CB THR A 23 -8.914 -0.239 7.200 1.00 0.00 C ATOM 294 OG1 THR A 23 -8.418 0.888 7.932 1.00 0.00 O ATOM 295 CG2 THR A 23 -8.616 -1.519 7.965 1.00 0.00 C ATOM 0 H THR A 23 -6.459 -0.484 6.818 1.00 0.00 H new ATOM 0 HA THR A 23 -8.612 -1.176 5.280 1.00 0.00 H new ATOM 0 HB THR A 23 -9.994 -0.149 7.083 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.828 0.906 8.822 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.076 -1.468 8.952 1.00 0.00 H new ATOM 0 HG22 THR A 23 -9.021 -2.371 7.420 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.538 -1.636 8.072 1.00 0.00 H new ATOM 303 N ASP A 24 -8.381 2.130 5.524 1.00 0.00 N ATOM 304 CA ASP A 24 -8.746 3.382 4.872 1.00 0.00 C ATOM 305 C ASP A 24 -7.624 3.866 3.959 1.00 0.00 C ATOM 306 O ASP A 24 -6.454 3.552 4.178 1.00 0.00 O ATOM 307 CB ASP A 24 -9.069 4.451 5.916 1.00 0.00 C ATOM 308 CG ASP A 24 -10.075 5.468 5.412 1.00 0.00 C ATOM 309 OD1 ASP A 24 -11.276 5.132 5.344 1.00 0.00 O ATOM 310 OD2 ASP A 24 -9.661 6.600 5.086 1.00 0.00 O ATOM 0 H ASP A 24 -7.849 2.244 6.387 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.632 3.201 4.264 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -9.460 3.972 6.814 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -8.151 4.964 6.203 1.00 0.00 H new ATOM 315 N ARG A 25 -7.988 4.632 2.937 1.00 0.00 N ATOM 316 CA ARG A 25 -7.012 5.159 1.990 1.00 0.00 C ATOM 317 C ARG A 25 -6.081 6.159 2.669 1.00 0.00 C ATOM 318 O ARG A 25 -4.869 6.140 2.453 1.00 0.00 O ATOM 319 CB ARG A 25 -7.722 5.825 0.810 1.00 0.00 C ATOM 320 CG ARG A 25 -6.772 6.376 -0.240 1.00 0.00 C ATOM 321 CD ARG A 25 -7.485 7.317 -1.198 1.00 0.00 C ATOM 322 NE ARG A 25 -6.853 7.341 -2.514 1.00 0.00 N ATOM 323 CZ ARG A 25 -7.389 7.934 -3.576 1.00 0.00 C ATOM 324 NH1 ARG A 25 -8.559 8.549 -3.476 1.00 0.00 N ATOM 325 NH2 ARG A 25 -6.752 7.912 -4.740 1.00 0.00 N ATOM 0 H ARG A 25 -8.952 4.902 2.743 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.414 4.326 1.621 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.387 5.100 0.341 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.347 6.636 1.184 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.954 6.905 0.250 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.329 5.552 -0.800 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.525 7.009 -1.301 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.491 8.324 -0.780 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.951 6.878 -2.624 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.050 8.568 -2.582 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.968 9.003 -4.293 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.851 7.440 -4.820 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.163 8.367 -5.555 1.00 0.00 H new ATOM 339 N SER A 26 -6.657 7.033 3.488 1.00 0.00 N ATOM 340 CA SER A 26 -5.879 8.044 4.195 1.00 0.00 C ATOM 341 C SER A 26 -4.609 7.439 4.784 1.00 0.00 C ATOM 342 O SER A 26 -3.500 7.873 4.474 1.00 0.00 O ATOM 343 CB SER A 26 -6.719 8.678 5.306 1.00 0.00 C ATOM 344 OG SER A 26 -7.900 9.261 4.784 1.00 0.00 O ATOM 0 H SER A 26 -7.659 7.062 3.678 1.00 0.00 H new ATOM 0 HA SER A 26 -5.594 8.815 3.479 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.980 7.921 6.046 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.132 9.438 5.821 1.00 0.00 H new ATOM 0 HG SER A 26 -8.618 8.594 4.777 1.00 0.00 H new ATOM 350 N ASN A 27 -4.780 6.434 5.637 1.00 0.00 N ATOM 351 CA ASN A 27 -3.647 5.769 6.271 1.00 0.00 C ATOM 352 C ASN A 27 -2.586 5.401 5.240 1.00 0.00 C ATOM 353 O ASN A 27 -1.404 5.700 5.415 1.00 0.00 O ATOM 354 CB ASN A 27 -4.115 4.513 7.009 1.00 0.00 C ATOM 355 CG ASN A 27 -4.928 4.839 8.248 1.00 0.00 C ATOM 356 OD1 ASN A 27 -4.414 5.415 9.207 1.00 0.00 O ATOM 357 ND2 ASN A 27 -6.203 4.470 8.232 1.00 0.00 N ATOM 0 H ASN A 27 -5.691 6.062 5.905 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.206 6.461 6.988 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.715 3.901 6.335 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.247 3.918 7.293 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.800 4.662 9.037 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.586 3.995 7.415 1.00 0.00 H new ATOM 364 N LEU A 28 -3.015 4.750 4.164 1.00 0.00 N ATOM 365 CA LEU A 28 -2.102 4.341 3.102 1.00 0.00 C ATOM 366 C LEU A 28 -1.293 5.529 2.592 1.00 0.00 C ATOM 367 O LEU A 28 -0.063 5.480 2.544 1.00 0.00 O ATOM 368 CB LEU A 28 -2.881 3.706 1.949 1.00 0.00 C ATOM 369 CG LEU A 28 -2.085 3.431 0.673 1.00 0.00 C ATOM 370 CD1 LEU A 28 -1.117 2.278 0.885 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.024 3.134 -0.488 1.00 0.00 C ATOM 0 H LEU A 28 -3.989 4.494 4.004 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.411 3.605 3.514 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.306 2.765 2.299 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.717 4.359 1.698 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.508 4.323 0.429 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.560 2.097 -0.034 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.423 2.529 1.687 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.674 1.380 1.154 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.440 2.941 -1.388 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.628 2.258 -0.252 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.677 3.990 -0.656 1.00 0.00 H new ATOM 383 N ILE A 29 -1.991 6.594 2.213 1.00 0.00 N ATOM 384 CA ILE A 29 -1.337 7.795 1.709 1.00 0.00 C ATOM 385 C ILE A 29 -0.230 8.255 2.652 1.00 0.00 C ATOM 386 O ILE A 29 0.853 8.644 2.214 1.00 0.00 O ATOM 387 CB ILE A 29 -2.343 8.945 1.517 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.478 8.509 0.588 1.00 0.00 C ATOM 389 CG2 ILE A 29 -1.641 10.176 0.963 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.556 9.557 0.418 1.00 0.00 C ATOM 0 H ILE A 29 -3.009 6.650 2.245 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.904 7.537 0.743 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.770 9.200 2.487 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.063 8.265 -0.390 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.928 7.597 0.980 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.365 10.980 0.833 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.865 10.496 1.658 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.189 9.935 0.001 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.328 9.180 -0.253 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.998 9.785 1.388 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.120 10.463 -0.004 1.00 0.00 H new ATOM 402 N LYS A 30 -0.509 8.207 3.950 1.00 0.00 N ATOM 403 CA LYS A 30 0.463 8.615 4.957 1.00 0.00 C ATOM 404 C LYS A 30 1.629 7.633 5.019 1.00 0.00 C ATOM 405 O LYS A 30 2.777 8.028 5.226 1.00 0.00 O ATOM 406 CB LYS A 30 -0.205 8.716 6.330 1.00 0.00 C ATOM 407 CG LYS A 30 0.774 8.938 7.469 1.00 0.00 C ATOM 408 CD LYS A 30 0.063 9.015 8.810 1.00 0.00 C ATOM 409 CE LYS A 30 -0.687 10.329 8.968 1.00 0.00 C ATOM 410 NZ LYS A 30 0.164 11.383 9.585 1.00 0.00 N ATOM 0 H LYS A 30 -1.401 7.889 4.329 1.00 0.00 H new ATOM 0 HA LYS A 30 0.850 9.594 4.675 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.924 9.535 6.315 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.768 7.802 6.519 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.501 8.126 7.488 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.330 9.860 7.298 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.635 8.183 8.901 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.790 8.911 9.615 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.035 10.668 7.992 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.572 10.170 9.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.384 12.263 9.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.475 11.071 10.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.996 11.553 8.984 1.00 0.00 H new ATOM 424 N HIS A 31 1.327 6.351 4.835 1.00 0.00 N ATOM 425 CA HIS A 31 2.351 5.313 4.868 1.00 0.00 C ATOM 426 C HIS A 31 3.338 5.487 3.717 1.00 0.00 C ATOM 427 O HIS A 31 4.551 5.436 3.917 1.00 0.00 O ATOM 428 CB HIS A 31 1.705 3.929 4.796 1.00 0.00 C ATOM 429 CG HIS A 31 2.595 2.883 4.198 1.00 0.00 C ATOM 430 ND1 HIS A 31 3.483 2.136 4.942 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.728 2.460 2.919 1.00 0.00 C ATOM 432 CE1 HIS A 31 4.126 1.300 4.146 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.686 1.476 2.913 1.00 0.00 N ATOM 0 H HIS A 31 0.383 6.007 4.662 1.00 0.00 H new ATOM 0 HA HIS A 31 2.896 5.404 5.808 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.417 3.619 5.801 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.789 3.995 4.208 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.622 2.216 5.949 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.182 2.828 2.063 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.883 0.593 4.452 1.00 0.00 H new ATOM 441 N GLN A 32 2.809 5.691 2.516 1.00 0.00 N ATOM 442 CA GLN A 32 3.644 5.870 1.334 1.00 0.00 C ATOM 443 C GLN A 32 4.757 6.878 1.602 1.00 0.00 C ATOM 444 O GLN A 32 5.783 6.882 0.922 1.00 0.00 O ATOM 445 CB GLN A 32 2.795 6.333 0.149 1.00 0.00 C ATOM 446 CG GLN A 32 1.962 5.224 -0.473 1.00 0.00 C ATOM 447 CD GLN A 32 1.704 5.446 -1.950 1.00 0.00 C ATOM 448 OE1 GLN A 32 1.717 6.579 -2.431 1.00 0.00 O ATOM 449 NE2 GLN A 32 1.469 4.362 -2.680 1.00 0.00 N ATOM 0 H GLN A 32 1.806 5.737 2.335 1.00 0.00 H new ATOM 0 HA GLN A 32 4.099 4.909 1.092 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.132 7.133 0.478 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.450 6.755 -0.613 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.473 4.271 -0.337 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.009 5.153 0.052 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.468 3.442 -2.240 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.290 4.450 -3.680 1.00 0.00 H new ATOM 458 N LYS A 33 4.547 7.732 2.598 1.00 0.00 N ATOM 459 CA LYS A 33 5.532 8.746 2.958 1.00 0.00 C ATOM 460 C LYS A 33 6.879 8.105 3.276 1.00 0.00 C ATOM 461 O LYS A 33 7.930 8.633 2.909 1.00 0.00 O ATOM 462 CB LYS A 33 5.044 9.556 4.160 1.00 0.00 C ATOM 463 CG LYS A 33 3.793 10.371 3.878 1.00 0.00 C ATOM 464 CD LYS A 33 4.090 11.550 2.967 1.00 0.00 C ATOM 465 CE LYS A 33 2.845 12.388 2.717 1.00 0.00 C ATOM 466 NZ LYS A 33 3.113 13.514 1.780 1.00 0.00 N ATOM 0 H LYS A 33 3.703 7.742 3.171 1.00 0.00 H new ATOM 0 HA LYS A 33 5.659 9.414 2.106 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.845 8.876 4.989 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.840 10.228 4.482 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.039 9.734 3.416 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.373 10.732 4.817 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.865 12.172 3.416 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.483 11.187 2.017 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.057 11.755 2.308 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.477 12.783 3.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.240 14.061 1.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.847 14.132 2.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.440 13.136 0.868 1.00 0.00 H new ATOM 480 N ILE A 34 6.841 6.966 3.959 1.00 0.00 N ATOM 481 CA ILE A 34 8.060 6.254 4.324 1.00 0.00 C ATOM 482 C ILE A 34 8.952 6.033 3.107 1.00 0.00 C ATOM 483 O ILE A 34 10.175 5.951 3.227 1.00 0.00 O ATOM 484 CB ILE A 34 7.744 4.892 4.969 1.00 0.00 C ATOM 485 CG1 ILE A 34 7.302 3.888 3.902 1.00 0.00 C ATOM 486 CG2 ILE A 34 6.670 5.047 6.035 1.00 0.00 C ATOM 487 CD1 ILE A 34 7.016 2.508 4.453 1.00 0.00 C ATOM 0 H ILE A 34 5.980 6.516 4.271 1.00 0.00 H new ATOM 0 HA ILE A 34 8.585 6.877 5.048 1.00 0.00 H new ATOM 0 HB ILE A 34 8.649 4.514 5.445 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.407 4.266 3.408 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.079 3.813 3.141 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.458 4.076 6.482 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.020 5.733 6.807 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.762 5.444 5.581 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.708 1.849 3.641 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.916 2.110 4.922 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.218 2.570 5.193 1.00 0.00 H new ATOM 499 N HIS A 35 8.333 5.938 1.935 1.00 0.00 N ATOM 500 CA HIS A 35 9.071 5.729 0.695 1.00 0.00 C ATOM 501 C HIS A 35 9.474 7.062 0.071 1.00 0.00 C ATOM 502 O HIS A 35 10.418 7.131 -0.717 1.00 0.00 O ATOM 503 CB HIS A 35 8.229 4.923 -0.295 1.00 0.00 C ATOM 504 CG HIS A 35 7.621 3.690 0.300 1.00 0.00 C ATOM 505 ND1 HIS A 35 8.368 2.691 0.887 1.00 0.00 N ATOM 506 CD2 HIS A 35 6.329 3.299 0.398 1.00 0.00 C ATOM 507 CE1 HIS A 35 7.562 1.738 1.319 1.00 0.00 C ATOM 508 NE2 HIS A 35 6.319 2.083 1.035 1.00 0.00 N ATOM 0 H HIS A 35 7.322 6.002 1.818 1.00 0.00 H new ATOM 0 HA HIS A 35 9.976 5.169 0.930 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.434 5.559 -0.684 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.853 4.638 -1.142 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.384 2.688 0.974 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.466 3.842 0.041 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.867 0.831 1.819 1.00 0.00 H new