USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 179 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 120:sc= -0.218 USER MOD Set 1.2: A 18 CYS SG : rot -37:sc= 1 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.23 K(o=-8.5,f=-11!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -6.05! C(o=-8.5!,f=-9.6!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -15:sc= 0.132 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=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 THR OG1 : rot 180:sc= -0.246 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -147:sc= 0 (180deg=-1.6!) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -6.491 -3.442 3.947 1.00 0.00 N ATOM 144 CA TYR A 13 -5.309 -2.630 3.683 1.00 0.00 C ATOM 145 C TYR A 13 -4.209 -2.921 4.699 1.00 0.00 C ATOM 146 O TYR A 13 -4.408 -2.773 5.904 1.00 0.00 O ATOM 147 CB TYR A 13 -5.669 -1.143 3.717 1.00 0.00 C ATOM 148 CG TYR A 13 -6.988 -0.824 3.050 1.00 0.00 C ATOM 149 CD1 TYR A 13 -8.186 -0.935 3.745 1.00 0.00 C ATOM 150 CD2 TYR A 13 -7.035 -0.411 1.724 1.00 0.00 C ATOM 151 CE1 TYR A 13 -9.392 -0.645 3.138 1.00 0.00 C ATOM 152 CE2 TYR A 13 -8.238 -0.117 1.110 1.00 0.00 C ATOM 153 CZ TYR A 13 -9.413 -0.237 1.821 1.00 0.00 C ATOM 154 OH TYR A 13 -10.613 0.055 1.214 1.00 0.00 O ATOM 0 HA TYR A 13 -4.938 -2.886 2.690 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.706 -0.810 4.754 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.877 -0.575 3.228 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.174 -1.253 4.777 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.116 -0.318 1.164 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.314 -0.737 3.692 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.257 0.205 0.079 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.453 0.328 0.287 1.00 0.00 H new ATOM 164 N GLU A 14 -3.048 -3.337 4.202 1.00 0.00 N ATOM 165 CA GLU A 14 -1.916 -3.650 5.066 1.00 0.00 C ATOM 166 C GLU A 14 -0.725 -2.751 4.748 1.00 0.00 C ATOM 167 O GLU A 14 -0.474 -2.420 3.589 1.00 0.00 O ATOM 168 CB GLU A 14 -1.517 -5.119 4.909 1.00 0.00 C ATOM 169 CG GLU A 14 -2.478 -6.086 5.578 1.00 0.00 C ATOM 170 CD GLU A 14 -1.940 -7.502 5.630 1.00 0.00 C ATOM 171 OE1 GLU A 14 -1.495 -8.006 4.577 1.00 0.00 O ATOM 172 OE2 GLU A 14 -1.962 -8.107 6.722 1.00 0.00 O ATOM 0 H GLU A 14 -2.867 -3.465 3.206 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.219 -3.472 6.098 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.455 -5.358 3.847 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.521 -5.263 5.327 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.686 -5.743 6.592 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.426 -6.081 5.040 1.00 0.00 H new ATOM 179 N CYS A 15 0.006 -2.358 5.787 1.00 0.00 N ATOM 180 CA CYS A 15 1.170 -1.497 5.621 1.00 0.00 C ATOM 181 C CYS A 15 2.349 -2.279 5.049 1.00 0.00 C ATOM 182 O CYS A 15 2.674 -3.367 5.524 1.00 0.00 O ATOM 183 CB CYS A 15 1.562 -0.870 6.961 1.00 0.00 C ATOM 184 SG CYS A 15 2.841 0.421 6.832 1.00 0.00 S ATOM 0 H CYS A 15 -0.188 -2.623 6.753 1.00 0.00 H new ATOM 0 HA CYS A 15 0.907 -0.705 4.919 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.673 -0.441 7.423 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.920 -1.655 7.627 1.00 0.00 H new ATOM 0 HG CYS A 15 2.370 1.545 7.283 1.00 0.00 H new ATOM 189 N SER A 16 2.986 -1.717 4.027 1.00 0.00 N ATOM 190 CA SER A 16 4.126 -2.363 3.388 1.00 0.00 C ATOM 191 C SER A 16 5.415 -2.064 4.147 1.00 0.00 C ATOM 192 O SER A 16 6.448 -2.687 3.906 1.00 0.00 O ATOM 193 CB SER A 16 4.256 -1.896 1.937 1.00 0.00 C ATOM 194 OG SER A 16 5.415 -2.438 1.329 1.00 0.00 O ATOM 0 H SER A 16 2.732 -0.815 3.624 1.00 0.00 H new ATOM 0 HA SER A 16 3.957 -3.440 3.402 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.372 -2.196 1.374 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.300 -0.807 1.905 1.00 0.00 H new ATOM 0 HG SER A 16 6.010 -2.797 2.020 1.00 0.00 H new ATOM 200 N GLU A 17 5.345 -1.106 5.066 1.00 0.00 N ATOM 201 CA GLU A 17 6.507 -0.724 5.860 1.00 0.00 C ATOM 202 C GLU A 17 6.677 -1.653 7.058 1.00 0.00 C ATOM 203 O GLU A 17 7.593 -2.475 7.096 1.00 0.00 O ATOM 204 CB GLU A 17 6.372 0.724 6.338 1.00 0.00 C ATOM 205 CG GLU A 17 6.393 1.742 5.211 1.00 0.00 C ATOM 206 CD GLU A 17 7.694 1.723 4.432 1.00 0.00 C ATOM 207 OE1 GLU A 17 7.821 0.889 3.511 1.00 0.00 O ATOM 208 OE2 GLU A 17 8.585 2.541 4.744 1.00 0.00 O ATOM 0 H GLU A 17 4.497 -0.581 5.279 1.00 0.00 H new ATOM 0 HA GLU A 17 7.391 -0.810 5.228 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.440 0.829 6.893 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.183 0.946 7.032 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.564 1.543 4.532 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.235 2.739 5.624 1.00 0.00 H new ATOM 215 N CYS A 18 5.787 -1.516 8.036 1.00 0.00 N ATOM 216 CA CYS A 18 5.837 -2.342 9.237 1.00 0.00 C ATOM 217 C CYS A 18 5.042 -3.630 9.045 1.00 0.00 C ATOM 218 O CYS A 18 5.521 -4.720 9.355 1.00 0.00 O ATOM 219 CB CYS A 18 5.291 -1.566 10.437 1.00 0.00 C ATOM 220 SG CYS A 18 3.638 -0.848 10.169 1.00 0.00 S ATOM 0 H CYS A 18 5.023 -0.841 8.020 1.00 0.00 H new ATOM 0 HA CYS A 18 6.878 -2.604 9.425 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.251 -2.232 11.299 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.987 -0.765 10.685 1.00 0.00 H new ATOM 0 HG CYS A 18 3.540 -0.432 8.941 1.00 0.00 H new ATOM 225 N GLY A 19 3.823 -3.495 8.531 1.00 0.00 N ATOM 226 CA GLY A 19 2.980 -4.656 8.306 1.00 0.00 C ATOM 227 C GLY A 19 1.662 -4.568 9.050 1.00 0.00 C ATOM 228 O GLY A 19 0.907 -5.539 9.107 1.00 0.00 O ATOM 0 H GLY A 19 3.404 -2.603 8.266 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.785 -4.758 7.238 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.512 -5.554 8.620 1.00 0.00 H new ATOM 232 N LYS A 20 1.385 -3.402 9.624 1.00 0.00 N ATOM 233 CA LYS A 20 0.150 -3.190 10.369 1.00 0.00 C ATOM 234 C LYS A 20 -1.047 -3.112 9.426 1.00 0.00 C ATOM 235 O LYS A 20 -0.987 -2.460 8.384 1.00 0.00 O ATOM 236 CB LYS A 20 0.244 -1.907 11.198 1.00 0.00 C ATOM 237 CG LYS A 20 -0.576 -1.948 12.476 1.00 0.00 C ATOM 238 CD LYS A 20 -0.867 -0.550 12.997 1.00 0.00 C ATOM 239 CE LYS A 20 -2.006 -0.557 14.005 1.00 0.00 C ATOM 240 NZ LYS A 20 -1.551 -1.000 15.352 1.00 0.00 N ATOM 0 H LYS A 20 2.000 -2.589 9.587 1.00 0.00 H new ATOM 0 HA LYS A 20 0.009 -4.038 11.039 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.288 -1.724 11.452 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.088 -1.066 10.590 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.514 -2.471 12.291 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.039 -2.516 13.236 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.029 -0.140 13.462 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.121 0.105 12.163 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.434 0.443 14.077 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.798 -1.218 13.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.356 -0.991 16.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.166 -1.964 15.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.813 -0.355 15.699 1.00 0.00 H new ATOM 254 N ALA A 21 -2.134 -3.779 9.801 1.00 0.00 N ATOM 255 CA ALA A 21 -3.346 -3.782 8.991 1.00 0.00 C ATOM 256 C ALA A 21 -4.359 -2.771 9.516 1.00 0.00 C ATOM 257 O ALA A 21 -4.536 -2.625 10.726 1.00 0.00 O ATOM 258 CB ALA A 21 -3.955 -5.175 8.958 1.00 0.00 C ATOM 0 H ALA A 21 -2.200 -4.324 10.661 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.076 -3.492 7.976 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.859 -5.162 8.350 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.239 -5.875 8.529 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.204 -5.487 9.972 1.00 0.00 H new ATOM 264 N PHE A 22 -5.023 -2.075 8.599 1.00 0.00 N ATOM 265 CA PHE A 22 -6.019 -1.076 8.970 1.00 0.00 C ATOM 266 C PHE A 22 -7.347 -1.345 8.269 1.00 0.00 C ATOM 267 O PHE A 22 -7.378 -1.700 7.090 1.00 0.00 O ATOM 268 CB PHE A 22 -5.519 0.327 8.620 1.00 0.00 C ATOM 269 CG PHE A 22 -4.142 0.621 9.142 1.00 0.00 C ATOM 270 CD1 PHE A 22 -3.035 -0.030 8.621 1.00 0.00 C ATOM 271 CD2 PHE A 22 -3.953 1.548 10.154 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.767 0.238 9.100 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.687 1.820 10.638 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.593 1.165 10.109 1.00 0.00 C ATOM 0 H PHE A 22 -4.890 -2.184 7.594 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.178 -1.140 10.046 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.521 0.445 7.536 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.216 1.063 9.022 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.165 -0.755 7.831 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.805 2.065 10.570 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.913 -0.277 8.686 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.554 2.544 11.429 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.602 1.377 10.484 1.00 0.00 H new ATOM 284 N ILE A 23 -8.442 -1.174 9.002 1.00 0.00 N ATOM 285 CA ILE A 23 -9.772 -1.397 8.451 1.00 0.00 C ATOM 286 C ILE A 23 -10.067 -0.424 7.315 1.00 0.00 C ATOM 287 O ILE A 23 -10.553 -0.820 6.256 1.00 0.00 O ATOM 288 CB ILE A 23 -10.861 -1.253 9.531 1.00 0.00 C ATOM 289 CG1 ILE A 23 -12.244 -1.512 8.930 1.00 0.00 C ATOM 290 CG2 ILE A 23 -10.801 0.131 10.161 1.00 0.00 C ATOM 291 CD1 ILE A 23 -12.474 -2.956 8.545 1.00 0.00 C ATOM 0 H ILE A 23 -8.434 -0.882 9.979 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.786 -2.417 8.066 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.681 -1.994 10.310 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -13.006 -1.210 9.649 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -12.371 -0.884 8.048 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.576 0.218 10.922 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.824 0.280 10.620 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -10.960 0.888 9.393 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -13.474 -3.066 8.126 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -11.735 -3.257 7.803 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -12.379 -3.588 9.428 1.00 0.00 H new ATOM 303 N GLN A 24 -9.769 0.851 7.543 1.00 0.00 N ATOM 304 CA GLN A 24 -10.002 1.881 6.537 1.00 0.00 C ATOM 305 C GLN A 24 -8.729 2.169 5.748 1.00 0.00 C ATOM 306 O GLN A 24 -7.619 1.991 6.252 1.00 0.00 O ATOM 307 CB GLN A 24 -10.507 3.165 7.199 1.00 0.00 C ATOM 308 CG GLN A 24 -12.013 3.190 7.405 1.00 0.00 C ATOM 309 CD GLN A 24 -12.495 4.489 8.022 1.00 0.00 C ATOM 310 OE1 GLN A 24 -12.670 4.585 9.237 1.00 0.00 O ATOM 311 NE2 GLN A 24 -12.712 5.497 7.186 1.00 0.00 N ATOM 0 H GLN A 24 -9.366 1.195 8.414 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.761 1.514 5.846 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.014 3.285 8.164 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.218 4.018 6.586 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.510 3.041 6.446 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.302 2.358 8.047 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.554 5.373 6.186 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.037 6.395 7.544 1.00 0.00 H new ATOM 320 N LYS A 25 -8.895 2.614 4.507 1.00 0.00 N ATOM 321 CA LYS A 25 -7.760 2.927 3.648 1.00 0.00 C ATOM 322 C LYS A 25 -7.018 4.160 4.154 1.00 0.00 C ATOM 323 O LYS A 25 -5.799 4.135 4.327 1.00 0.00 O ATOM 324 CB LYS A 25 -8.232 3.158 2.210 1.00 0.00 C ATOM 325 CG LYS A 25 -7.166 2.872 1.167 1.00 0.00 C ATOM 326 CD LYS A 25 -6.204 4.039 1.017 1.00 0.00 C ATOM 327 CE LYS A 25 -5.231 3.816 -0.131 1.00 0.00 C ATOM 328 NZ LYS A 25 -4.091 4.773 -0.086 1.00 0.00 N ATOM 0 H LYS A 25 -9.806 2.766 4.074 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.076 2.079 3.669 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.098 2.526 2.015 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.562 4.192 2.106 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.612 1.977 1.448 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.641 2.665 0.208 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.767 4.956 0.845 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.648 4.175 1.945 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.850 2.795 -0.091 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.758 3.923 -1.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.451 4.588 -0.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.452 5.746 -0.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.573 4.654 0.808 1.00 0.00 H new ATOM 342 N SER A 26 -7.761 5.236 4.393 1.00 0.00 N ATOM 343 CA SER A 26 -7.172 6.479 4.878 1.00 0.00 C ATOM 344 C SER A 26 -6.380 6.241 6.160 1.00 0.00 C ATOM 345 O SER A 26 -5.219 6.638 6.270 1.00 0.00 O ATOM 346 CB SER A 26 -8.263 7.522 5.125 1.00 0.00 C ATOM 347 OG SER A 26 -7.757 8.837 4.968 1.00 0.00 O ATOM 0 H SER A 26 -8.771 5.272 4.259 1.00 0.00 H new ATOM 0 HA SER A 26 -6.489 6.851 4.114 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.088 7.361 4.431 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.665 7.401 6.131 1.00 0.00 H new ATOM 0 HG SER A 26 -8.474 9.485 5.129 1.00 0.00 H new ATOM 353 N THR A 27 -7.016 5.588 7.128 1.00 0.00 N ATOM 354 CA THR A 27 -6.373 5.297 8.403 1.00 0.00 C ATOM 355 C THR A 27 -4.939 4.821 8.200 1.00 0.00 C ATOM 356 O THR A 27 -4.069 5.062 9.038 1.00 0.00 O ATOM 357 CB THR A 27 -7.150 4.228 9.193 1.00 0.00 C ATOM 358 OG1 THR A 27 -8.495 4.665 9.417 1.00 0.00 O ATOM 359 CG2 THR A 27 -6.476 3.944 10.527 1.00 0.00 C ATOM 0 H THR A 27 -7.976 5.251 7.053 1.00 0.00 H new ATOM 0 HA THR A 27 -6.367 6.226 8.973 1.00 0.00 H new ATOM 0 HB THR A 27 -7.159 3.310 8.605 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.983 3.979 9.918 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.043 3.186 11.067 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.462 3.583 10.353 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.439 4.859 11.118 1.00 0.00 H new ATOM 367 N LEU A 28 -4.699 4.143 7.083 1.00 0.00 N ATOM 368 CA LEU A 28 -3.369 3.633 6.769 1.00 0.00 C ATOM 369 C LEU A 28 -2.474 4.742 6.225 1.00 0.00 C ATOM 370 O LEU A 28 -1.370 4.963 6.723 1.00 0.00 O ATOM 371 CB LEU A 28 -3.465 2.494 5.752 1.00 0.00 C ATOM 372 CG LEU A 28 -2.209 2.229 4.921 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.067 1.767 5.812 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.494 1.198 3.838 1.00 0.00 C ATOM 0 H LEU A 28 -5.408 3.934 6.380 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.926 3.254 7.690 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.724 1.579 6.285 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.288 2.710 5.071 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.912 3.160 4.439 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.182 1.583 5.203 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.846 2.538 6.550 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.353 0.848 6.323 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.589 1.022 3.256 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.816 0.265 4.300 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.281 1.568 3.181 1.00 0.00 H new ATOM 386 N SER A 29 -2.959 5.438 5.202 1.00 0.00 N ATOM 387 CA SER A 29 -2.203 6.524 4.590 1.00 0.00 C ATOM 388 C SER A 29 -1.714 7.509 5.647 1.00 0.00 C ATOM 389 O SER A 29 -0.604 8.034 5.556 1.00 0.00 O ATOM 390 CB SER A 29 -3.063 7.253 3.556 1.00 0.00 C ATOM 391 OG SER A 29 -2.280 8.139 2.774 1.00 0.00 O ATOM 0 H SER A 29 -3.872 5.269 4.780 1.00 0.00 H new ATOM 0 HA SER A 29 -1.335 6.093 4.091 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.552 6.526 2.908 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.852 7.810 4.062 1.00 0.00 H new ATOM 0 HG SER A 29 -2.853 8.591 2.120 1.00 0.00 H new ATOM 397 N MET A 30 -2.551 7.756 6.649 1.00 0.00 N ATOM 398 CA MET A 30 -2.204 8.678 7.725 1.00 0.00 C ATOM 399 C MET A 30 -1.203 8.042 8.684 1.00 0.00 C ATOM 400 O MET A 30 -0.547 8.735 9.462 1.00 0.00 O ATOM 401 CB MET A 30 -3.461 9.101 8.487 1.00 0.00 C ATOM 402 CG MET A 30 -4.084 7.979 9.302 1.00 0.00 C ATOM 403 SD MET A 30 -5.509 8.527 10.262 1.00 0.00 S ATOM 404 CE MET A 30 -5.370 7.474 11.705 1.00 0.00 C ATOM 0 H MET A 30 -3.474 7.331 6.739 1.00 0.00 H new ATOM 0 HA MET A 30 -1.743 9.560 7.280 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.212 9.927 9.153 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.198 9.475 7.776 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.389 7.175 8.632 1.00 0.00 H new ATOM 0 HG3 MET A 30 -3.334 7.565 9.976 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.366 7.238 12.080 1.00 0.00 H new ATOM 0 HE2 MET A 30 -4.856 6.552 11.434 1.00 0.00 H new ATOM 0 HE3 MET A 30 -4.803 7.991 12.479 1.00 0.00 H new ATOM 414 N HIS A 31 -1.091 6.718 8.623 1.00 0.00 N ATOM 415 CA HIS A 31 -0.169 5.989 9.487 1.00 0.00 C ATOM 416 C HIS A 31 1.205 5.868 8.835 1.00 0.00 C ATOM 417 O HIS A 31 2.223 6.184 9.451 1.00 0.00 O ATOM 418 CB HIS A 31 -0.722 4.598 9.800 1.00 0.00 C ATOM 419 CG HIS A 31 0.340 3.583 10.092 1.00 0.00 C ATOM 420 ND1 HIS A 31 0.873 3.392 11.349 1.00 0.00 N ATOM 421 CD2 HIS A 31 0.966 2.699 9.280 1.00 0.00 C ATOM 422 CE1 HIS A 31 1.783 2.435 11.298 1.00 0.00 C ATOM 423 NE2 HIS A 31 1.858 1.998 10.054 1.00 0.00 N ATOM 0 H HIS A 31 -1.627 6.129 7.985 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.063 6.547 10.417 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.393 4.667 10.657 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.319 4.255 8.955 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.796 2.569 8.221 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.366 2.072 12.132 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.478 1.259 9.722 1.00 0.00 H new ATOM 431 N GLN A 32 1.225 5.409 7.588 1.00 0.00 N ATOM 432 CA GLN A 32 2.475 5.245 6.855 1.00 0.00 C ATOM 433 C GLN A 32 3.396 6.441 7.074 1.00 0.00 C ATOM 434 O GLN A 32 4.612 6.336 6.918 1.00 0.00 O ATOM 435 CB GLN A 32 2.195 5.069 5.362 1.00 0.00 C ATOM 436 CG GLN A 32 1.536 3.743 5.018 1.00 0.00 C ATOM 437 CD GLN A 32 1.297 3.578 3.530 1.00 0.00 C ATOM 438 OE1 GLN A 32 0.225 3.905 3.022 1.00 0.00 O ATOM 439 NE2 GLN A 32 2.298 3.067 2.823 1.00 0.00 N ATOM 0 H GLN A 32 0.391 5.144 7.064 1.00 0.00 H new ATOM 0 HA GLN A 32 2.974 4.352 7.232 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.554 5.883 5.023 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.133 5.152 4.813 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.164 2.926 5.374 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.585 3.667 5.545 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.170 2.810 3.286 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.195 2.932 1.817 1.00 0.00 H new ATOM 448 N ARG A 33 2.807 7.576 7.437 1.00 0.00 N ATOM 449 CA ARG A 33 3.575 8.792 7.676 1.00 0.00 C ATOM 450 C ARG A 33 4.720 8.529 8.649 1.00 0.00 C ATOM 451 O ARG A 33 5.829 9.033 8.468 1.00 0.00 O ATOM 452 CB ARG A 33 2.667 9.894 8.226 1.00 0.00 C ATOM 453 CG ARG A 33 2.368 9.752 9.709 1.00 0.00 C ATOM 454 CD ARG A 33 1.601 10.954 10.240 1.00 0.00 C ATOM 455 NE ARG A 33 2.493 12.040 10.638 1.00 0.00 N ATOM 456 CZ ARG A 33 3.135 12.074 11.801 1.00 0.00 C ATOM 457 NH1 ARG A 33 2.984 11.089 12.675 1.00 0.00 N ATOM 458 NH2 ARG A 33 3.929 13.097 12.091 1.00 0.00 N ATOM 0 H ARG A 33 1.801 7.679 7.572 1.00 0.00 H new ATOM 0 HA ARG A 33 3.997 9.119 6.725 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.136 10.862 8.050 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.728 9.890 7.672 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.788 8.845 9.879 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.302 9.642 10.261 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.913 11.312 9.474 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.997 10.650 11.094 1.00 0.00 H new ATOM 0 HE ARG A 33 2.631 12.814 9.988 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.374 10.302 12.456 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.478 11.118 13.567 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.046 13.857 11.421 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.422 13.123 12.984 1.00 0.00 H new ATOM 472 N ILE A 34 4.444 7.739 9.681 1.00 0.00 N ATOM 473 CA ILE A 34 5.451 7.409 10.681 1.00 0.00 C ATOM 474 C ILE A 34 6.698 6.818 10.032 1.00 0.00 C ATOM 475 O ILE A 34 7.776 6.809 10.627 1.00 0.00 O ATOM 476 CB ILE A 34 4.906 6.413 11.722 1.00 0.00 C ATOM 477 CG1 ILE A 34 4.700 5.038 11.084 1.00 0.00 C ATOM 478 CG2 ILE A 34 3.604 6.928 12.317 1.00 0.00 C ATOM 479 CD1 ILE A 34 4.570 3.917 12.092 1.00 0.00 C ATOM 0 H ILE A 34 3.531 7.316 9.846 1.00 0.00 H new ATOM 0 HA ILE A 34 5.713 8.340 11.184 1.00 0.00 H new ATOM 0 HB ILE A 34 5.635 6.314 12.526 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.803 5.065 10.465 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.539 4.825 10.422 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.231 6.213 13.051 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.780 7.888 12.803 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.866 7.052 11.525 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.426 2.972 11.568 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.476 3.863 12.695 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.714 4.107 12.739 1.00 0.00 H new ATOM 491 N HIS A 35 6.544 6.326 8.807 1.00 0.00 N ATOM 492 CA HIS A 35 7.658 5.734 8.075 1.00 0.00 C ATOM 493 C HIS A 35 8.322 6.767 7.169 1.00 0.00 C ATOM 494 O HIS A 35 9.068 6.416 6.255 1.00 0.00 O ATOM 495 CB HIS A 35 7.177 4.544 7.245 1.00 0.00 C ATOM 496 CG HIS A 35 6.560 3.453 8.065 1.00 0.00 C ATOM 497 ND1 HIS A 35 7.222 2.820 9.095 1.00 0.00 N ATOM 498 CD2 HIS A 35 5.333 2.884 8.002 1.00 0.00 C ATOM 499 CE1 HIS A 35 6.430 1.907 9.630 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.277 1.927 8.985 1.00 0.00 N ATOM 0 H HIS A 35 5.659 6.326 8.300 1.00 0.00 H new ATOM 0 HA HIS A 35 8.393 5.386 8.801 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.449 4.893 6.512 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.020 4.136 6.687 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.545 3.136 7.308 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.682 1.256 10.454 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.475 1.329 9.185 1.00 0.00 H new