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 -20:sc= -1.7 USER MOD Set 1.2: A 18 CYS SG : rot -44:sc= 0.586 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.18! K(o=-7.8!,f=-9) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -5.55! C(o=-7.8!,f=-11!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -52:sc= 0.997 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 -160:sc= -0.801 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -137:sc= -1.35 (180deg=-4.55!) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -6.426 -3.040 4.267 1.00 0.00 N ATOM 144 CA TYR A 13 -5.200 -2.433 3.763 1.00 0.00 C ATOM 145 C TYR A 13 -4.055 -2.611 4.756 1.00 0.00 C ATOM 146 O TYR A 13 -4.141 -2.173 5.902 1.00 0.00 O ATOM 147 CB TYR A 13 -5.420 -0.946 3.483 1.00 0.00 C ATOM 148 CG TYR A 13 -6.235 -0.678 2.238 1.00 0.00 C ATOM 149 CD1 TYR A 13 -7.604 -0.912 2.217 1.00 0.00 C ATOM 150 CD2 TYR A 13 -5.636 -0.190 1.083 1.00 0.00 C ATOM 151 CE1 TYR A 13 -8.353 -0.670 1.081 1.00 0.00 C ATOM 152 CE2 TYR A 13 -6.377 0.057 -0.056 1.00 0.00 C ATOM 153 CZ TYR A 13 -7.735 -0.185 -0.053 1.00 0.00 C ATOM 154 OH TYR A 13 -8.477 0.059 -1.185 1.00 0.00 O ATOM 0 HA TYR A 13 -4.932 -2.935 2.834 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.921 -0.494 4.339 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.451 -0.456 3.385 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.092 -1.290 3.104 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.573 -0.001 1.076 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.416 -0.860 1.081 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.896 0.438 -0.945 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.891 0.399 -1.893 1.00 0.00 H new ATOM 164 N GLU A 14 -2.984 -3.257 4.305 1.00 0.00 N ATOM 165 CA GLU A 14 -1.822 -3.493 5.153 1.00 0.00 C ATOM 166 C GLU A 14 -0.699 -2.515 4.823 1.00 0.00 C ATOM 167 O GLU A 14 -0.536 -2.103 3.673 1.00 0.00 O ATOM 168 CB GLU A 14 -1.326 -4.931 4.987 1.00 0.00 C ATOM 169 CG GLU A 14 -2.379 -5.979 5.305 1.00 0.00 C ATOM 170 CD GLU A 14 -3.257 -6.304 4.112 1.00 0.00 C ATOM 171 OE1 GLU A 14 -2.793 -6.126 2.967 1.00 0.00 O ATOM 172 OE2 GLU A 14 -4.409 -6.737 4.325 1.00 0.00 O ATOM 0 H GLU A 14 -2.897 -3.626 3.358 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.123 -3.337 6.189 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.983 -5.072 3.962 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.464 -5.086 5.636 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -1.888 -6.889 5.649 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.003 -5.624 6.125 1.00 0.00 H new ATOM 179 N CYS A 15 0.074 -2.145 5.838 1.00 0.00 N ATOM 180 CA CYS A 15 1.182 -1.215 5.658 1.00 0.00 C ATOM 181 C CYS A 15 2.399 -1.924 5.071 1.00 0.00 C ATOM 182 O CYS A 15 2.891 -2.901 5.634 1.00 0.00 O ATOM 183 CB CYS A 15 1.551 -0.564 6.993 1.00 0.00 C ATOM 184 SG CYS A 15 2.832 0.725 6.863 1.00 0.00 S ATOM 0 H CYS A 15 -0.047 -2.476 6.795 1.00 0.00 H new ATOM 0 HA CYS A 15 0.864 -0.441 4.960 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.654 -0.127 7.432 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.897 -1.337 7.679 1.00 0.00 H new ATOM 0 HG CYS A 15 3.494 0.569 5.755 1.00 0.00 H new ATOM 189 N SER A 16 2.878 -1.425 3.937 1.00 0.00 N ATOM 190 CA SER A 16 4.035 -2.012 3.271 1.00 0.00 C ATOM 191 C SER A 16 5.333 -1.457 3.848 1.00 0.00 C ATOM 192 O SER A 16 6.334 -1.334 3.143 1.00 0.00 O ATOM 193 CB SER A 16 3.975 -1.743 1.766 1.00 0.00 C ATOM 194 OG SER A 16 5.064 -2.354 1.096 1.00 0.00 O ATOM 0 H SER A 16 2.483 -0.615 3.459 1.00 0.00 H new ATOM 0 HA SER A 16 4.014 -3.088 3.441 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.036 -2.123 1.362 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.989 -0.668 1.584 1.00 0.00 H new ATOM 0 HG SER A 16 5.903 -2.090 1.528 1.00 0.00 H new ATOM 200 N GLU A 17 5.307 -1.122 5.134 1.00 0.00 N ATOM 201 CA GLU A 17 6.482 -0.579 5.805 1.00 0.00 C ATOM 202 C GLU A 17 6.821 -1.391 7.052 1.00 0.00 C ATOM 203 O GLU A 17 7.962 -1.814 7.240 1.00 0.00 O ATOM 204 CB GLU A 17 6.248 0.885 6.185 1.00 0.00 C ATOM 205 CG GLU A 17 5.935 1.779 4.997 1.00 0.00 C ATOM 206 CD GLU A 17 7.180 2.382 4.376 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.257 1.760 4.486 1.00 0.00 O ATOM 208 OE2 GLU A 17 7.077 3.475 3.780 1.00 0.00 O ATOM 0 H GLU A 17 4.486 -1.217 5.732 1.00 0.00 H new ATOM 0 HA GLU A 17 7.323 -0.638 5.114 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.425 0.940 6.897 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.134 1.266 6.692 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.401 1.201 4.243 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.268 2.580 5.316 1.00 0.00 H new ATOM 215 N CYS A 18 5.821 -1.605 7.901 1.00 0.00 N ATOM 216 CA CYS A 18 6.011 -2.365 9.131 1.00 0.00 C ATOM 217 C CYS A 18 5.240 -3.681 9.081 1.00 0.00 C ATOM 218 O CYS A 18 5.796 -4.748 9.335 1.00 0.00 O ATOM 219 CB CYS A 18 5.560 -1.542 10.339 1.00 0.00 C ATOM 220 SG CYS A 18 3.902 -0.810 10.162 1.00 0.00 S ATOM 0 H CYS A 18 4.871 -1.263 7.760 1.00 0.00 H new ATOM 0 HA CYS A 18 7.073 -2.590 9.230 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.572 -2.179 11.224 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.282 -0.743 10.511 1.00 0.00 H new ATOM 0 HG CYS A 18 3.781 -0.291 8.976 1.00 0.00 H new ATOM 225 N GLY A 19 3.954 -3.595 8.753 1.00 0.00 N ATOM 226 CA GLY A 19 3.127 -4.785 8.676 1.00 0.00 C ATOM 227 C GLY A 19 1.819 -4.631 9.427 1.00 0.00 C ATOM 228 O GLY A 19 1.251 -5.612 9.908 1.00 0.00 O ATOM 0 H GLY A 19 3.471 -2.723 8.539 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.918 -5.011 7.631 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.678 -5.634 9.082 1.00 0.00 H new ATOM 232 N LYS A 20 1.340 -3.396 9.530 1.00 0.00 N ATOM 233 CA LYS A 20 0.090 -3.116 10.228 1.00 0.00 C ATOM 234 C LYS A 20 -1.110 -3.394 9.328 1.00 0.00 C ATOM 235 O LYS A 20 -0.984 -3.435 8.105 1.00 0.00 O ATOM 236 CB LYS A 20 0.061 -1.660 10.699 1.00 0.00 C ATOM 237 CG LYS A 20 -0.730 -1.451 11.979 1.00 0.00 C ATOM 238 CD LYS A 20 0.076 -1.849 13.204 1.00 0.00 C ATOM 239 CE LYS A 20 -0.140 -3.311 13.563 1.00 0.00 C ATOM 240 NZ LYS A 20 0.047 -3.558 15.020 1.00 0.00 N ATOM 0 H LYS A 20 1.798 -2.573 9.139 1.00 0.00 H new ATOM 0 HA LYS A 20 0.032 -3.774 11.095 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.084 -1.316 10.854 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.368 -1.040 9.911 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.023 -0.404 12.060 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.648 -2.037 11.940 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.135 -1.672 13.017 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.208 -1.220 14.048 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.146 -3.612 13.270 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.556 -3.931 12.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.109 -4.566 15.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.015 -3.295 15.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.634 -2.986 15.559 1.00 0.00 H new ATOM 254 N ALA A 21 -2.273 -3.584 9.943 1.00 0.00 N ATOM 255 CA ALA A 21 -3.496 -3.855 9.197 1.00 0.00 C ATOM 256 C ALA A 21 -4.625 -2.931 9.641 1.00 0.00 C ATOM 257 O ALA A 21 -4.987 -2.898 10.818 1.00 0.00 O ATOM 258 CB ALA A 21 -3.904 -5.311 9.365 1.00 0.00 C ATOM 0 H ALA A 21 -2.394 -3.555 10.955 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.300 -3.664 8.142 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.819 -5.500 8.803 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.109 -5.957 8.992 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.077 -5.521 10.421 1.00 0.00 H new ATOM 264 N PHE A 22 -5.178 -2.183 8.693 1.00 0.00 N ATOM 265 CA PHE A 22 -6.266 -1.257 8.987 1.00 0.00 C ATOM 266 C PHE A 22 -7.468 -1.527 8.086 1.00 0.00 C ATOM 267 O PHE A 22 -7.314 -1.923 6.930 1.00 0.00 O ATOM 268 CB PHE A 22 -5.796 0.188 8.811 1.00 0.00 C ATOM 269 CG PHE A 22 -4.409 0.435 9.331 1.00 0.00 C ATOM 270 CD1 PHE A 22 -3.301 0.166 8.543 1.00 0.00 C ATOM 271 CD2 PHE A 22 -4.213 0.937 10.608 1.00 0.00 C ATOM 272 CE1 PHE A 22 -2.024 0.392 9.020 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.938 1.165 11.090 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.842 0.893 10.295 1.00 0.00 C ATOM 0 H PHE A 22 -4.891 -2.199 7.714 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.569 -1.409 10.023 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.830 0.446 7.753 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.491 0.853 9.324 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.437 -0.224 7.545 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.067 1.152 11.234 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.169 0.177 8.397 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.799 1.555 12.087 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.845 1.071 10.669 1.00 0.00 H new ATOM 284 N ILE A 23 -8.663 -1.310 8.624 1.00 0.00 N ATOM 285 CA ILE A 23 -9.891 -1.529 7.870 1.00 0.00 C ATOM 286 C ILE A 23 -10.168 -0.367 6.922 1.00 0.00 C ATOM 287 O ILE A 23 -10.702 -0.559 5.830 1.00 0.00 O ATOM 288 CB ILE A 23 -11.101 -1.713 8.805 1.00 0.00 C ATOM 289 CG1 ILE A 23 -12.370 -1.967 7.989 1.00 0.00 C ATOM 290 CG2 ILE A 23 -11.273 -0.492 9.696 1.00 0.00 C ATOM 291 CD1 ILE A 23 -12.542 -3.411 7.572 1.00 0.00 C ATOM 0 H ILE A 23 -8.807 -0.983 9.579 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.747 -2.441 7.291 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.921 -2.580 9.441 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -13.236 -1.661 8.575 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -12.351 -1.340 7.098 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -12.132 -0.638 10.351 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -10.376 -0.353 10.300 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.434 0.390 9.077 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -13.462 -3.517 6.997 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -11.694 -3.716 6.959 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -12.594 -4.042 8.459 1.00 0.00 H new ATOM 303 N GLN A 24 -9.801 0.837 7.347 1.00 0.00 N ATOM 304 CA GLN A 24 -10.009 2.030 6.535 1.00 0.00 C ATOM 305 C GLN A 24 -8.712 2.462 5.859 1.00 0.00 C ATOM 306 O GLN A 24 -7.707 2.716 6.524 1.00 0.00 O ATOM 307 CB GLN A 24 -10.552 3.171 7.397 1.00 0.00 C ATOM 308 CG GLN A 24 -12.029 3.032 7.729 1.00 0.00 C ATOM 309 CD GLN A 24 -12.535 4.149 8.621 1.00 0.00 C ATOM 310 OE1 GLN A 24 -12.795 5.260 8.158 1.00 0.00 O ATOM 311 NE2 GLN A 24 -12.677 3.860 9.909 1.00 0.00 N ATOM 0 H GLN A 24 -9.358 1.013 8.249 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.738 1.789 5.761 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.982 3.217 8.325 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.392 4.116 6.877 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.606 3.021 6.804 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.198 2.074 8.221 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.450 2.926 10.250 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.013 4.572 10.557 1.00 0.00 H new ATOM 320 N LYS A 25 -8.740 2.543 4.533 1.00 0.00 N ATOM 321 CA LYS A 25 -7.567 2.944 3.765 1.00 0.00 C ATOM 322 C LYS A 25 -6.947 4.212 4.343 1.00 0.00 C ATOM 323 O LYS A 25 -5.766 4.234 4.692 1.00 0.00 O ATOM 324 CB LYS A 25 -7.945 3.170 2.300 1.00 0.00 C ATOM 325 CG LYS A 25 -6.814 2.881 1.328 1.00 0.00 C ATOM 326 CD LYS A 25 -5.830 4.037 1.257 1.00 0.00 C ATOM 327 CE LYS A 25 -4.525 3.618 0.598 1.00 0.00 C ATOM 328 NZ LYS A 25 -4.694 3.371 -0.861 1.00 0.00 N ATOM 0 H LYS A 25 -9.563 2.336 3.967 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.832 2.141 3.824 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.797 2.537 2.052 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.268 4.203 2.172 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.291 1.975 1.636 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.225 2.690 0.337 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.274 4.860 0.697 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.629 4.407 2.262 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.776 4.395 0.750 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.150 2.714 1.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.782 3.088 -1.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.390 2.612 -1.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.028 4.240 -1.324 1.00 0.00 H new ATOM 342 N SER A 26 -7.750 5.266 4.443 1.00 0.00 N ATOM 343 CA SER A 26 -7.279 6.539 4.976 1.00 0.00 C ATOM 344 C SER A 26 -6.495 6.329 6.269 1.00 0.00 C ATOM 345 O SER A 26 -5.434 6.921 6.469 1.00 0.00 O ATOM 346 CB SER A 26 -8.459 7.479 5.228 1.00 0.00 C ATOM 347 OG SER A 26 -8.032 8.829 5.288 1.00 0.00 O ATOM 0 H SER A 26 -8.730 5.264 4.162 1.00 0.00 H new ATOM 0 HA SER A 26 -6.616 6.991 4.238 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.197 7.363 4.434 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.951 7.208 6.162 1.00 0.00 H new ATOM 0 HG SER A 26 -8.805 9.410 5.448 1.00 0.00 H new ATOM 353 N THR A 27 -7.027 5.482 7.144 1.00 0.00 N ATOM 354 CA THR A 27 -6.380 5.194 8.418 1.00 0.00 C ATOM 355 C THR A 27 -4.938 4.745 8.214 1.00 0.00 C ATOM 356 O THR A 27 -4.057 5.068 9.012 1.00 0.00 O ATOM 357 CB THR A 27 -7.138 4.105 9.200 1.00 0.00 C ATOM 358 OG1 THR A 27 -8.489 4.520 9.434 1.00 0.00 O ATOM 359 CG2 THR A 27 -6.454 3.815 10.527 1.00 0.00 C ATOM 0 H THR A 27 -7.904 4.983 6.994 1.00 0.00 H new ATOM 0 HA THR A 27 -6.392 6.120 8.994 1.00 0.00 H new ATOM 0 HB THR A 27 -7.137 3.193 8.603 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.866 4.003 10.176 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.008 3.043 11.061 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.436 3.471 10.344 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.427 4.724 11.129 1.00 0.00 H new ATOM 367 N LEU A 28 -4.702 4.000 7.140 1.00 0.00 N ATOM 368 CA LEU A 28 -3.364 3.507 6.829 1.00 0.00 C ATOM 369 C LEU A 28 -2.480 4.630 6.296 1.00 0.00 C ATOM 370 O LEU A 28 -1.383 4.864 6.803 1.00 0.00 O ATOM 371 CB LEU A 28 -3.442 2.374 5.805 1.00 0.00 C ATOM 372 CG LEU A 28 -2.189 2.148 4.958 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.041 1.655 5.824 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.475 1.160 3.836 1.00 0.00 C ATOM 0 H LEU A 28 -5.419 3.724 6.470 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.921 3.127 7.749 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.671 1.449 6.333 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.278 2.574 5.135 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.898 3.100 4.513 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.158 1.500 5.204 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.820 2.397 6.591 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.321 0.714 6.298 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.572 1.011 3.243 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.791 0.208 4.262 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.267 1.553 3.198 1.00 0.00 H new ATOM 386 N SER A 29 -2.966 5.323 5.271 1.00 0.00 N ATOM 387 CA SER A 29 -2.220 6.421 4.668 1.00 0.00 C ATOM 388 C SER A 29 -1.723 7.391 5.736 1.00 0.00 C ATOM 389 O SER A 29 -0.588 7.864 5.680 1.00 0.00 O ATOM 390 CB SER A 29 -3.093 7.163 3.655 1.00 0.00 C ATOM 391 OG SER A 29 -2.301 7.797 2.666 1.00 0.00 O ATOM 0 H SER A 29 -3.873 5.143 4.841 1.00 0.00 H new ATOM 0 HA SER A 29 -1.356 6.001 4.153 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.780 6.462 3.181 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.701 7.907 4.170 1.00 0.00 H new ATOM 0 HG SER A 29 -2.883 8.263 2.030 1.00 0.00 H new ATOM 397 N MET A 30 -2.581 7.682 6.707 1.00 0.00 N ATOM 398 CA MET A 30 -2.230 8.595 7.789 1.00 0.00 C ATOM 399 C MET A 30 -1.192 7.967 8.715 1.00 0.00 C ATOM 400 O MET A 30 -0.509 8.667 9.463 1.00 0.00 O ATOM 401 CB MET A 30 -3.477 8.978 8.588 1.00 0.00 C ATOM 402 CG MET A 30 -4.022 7.846 9.444 1.00 0.00 C ATOM 403 SD MET A 30 -5.030 8.437 10.817 1.00 0.00 S ATOM 404 CE MET A 30 -6.667 8.354 10.096 1.00 0.00 C ATOM 0 H MET A 30 -3.525 7.299 6.767 1.00 0.00 H new ATOM 0 HA MET A 30 -1.801 9.494 7.347 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.241 9.827 9.230 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.254 9.307 7.898 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.618 7.179 8.821 1.00 0.00 H new ATOM 0 HG3 MET A 30 -3.191 7.259 9.835 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.226 9.252 10.358 1.00 0.00 H new ATOM 0 HE2 MET A 30 -6.584 8.282 9.012 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.189 7.477 10.479 1.00 0.00 H new ATOM 414 N HIS A 31 -1.080 6.644 8.659 1.00 0.00 N ATOM 415 CA HIS A 31 -0.125 5.922 9.493 1.00 0.00 C ATOM 416 C HIS A 31 1.231 5.820 8.801 1.00 0.00 C ATOM 417 O HIS A 31 2.264 6.139 9.390 1.00 0.00 O ATOM 418 CB HIS A 31 -0.652 4.524 9.816 1.00 0.00 C ATOM 419 CG HIS A 31 0.427 3.536 10.135 1.00 0.00 C ATOM 420 ND1 HIS A 31 0.704 3.112 11.417 1.00 0.00 N ATOM 421 CD2 HIS A 31 1.298 2.885 9.329 1.00 0.00 C ATOM 422 CE1 HIS A 31 1.701 2.245 11.387 1.00 0.00 C ATOM 423 NE2 HIS A 31 2.079 2.090 10.131 1.00 0.00 N ATOM 0 H HIS A 31 -1.638 6.050 8.046 1.00 0.00 H new ATOM 0 HA HIS A 31 0.001 6.478 10.422 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.336 4.589 10.663 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.230 4.157 8.967 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.366 2.974 8.255 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.133 1.748 12.243 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.829 1.479 9.809 1.00 0.00 H new ATOM 431 N GLN A 32 1.220 5.373 7.550 1.00 0.00 N ATOM 432 CA GLN A 32 2.449 5.228 6.780 1.00 0.00 C ATOM 433 C GLN A 32 3.370 6.424 6.994 1.00 0.00 C ATOM 434 O GLN A 32 4.584 6.327 6.811 1.00 0.00 O ATOM 435 CB GLN A 32 2.129 5.076 5.292 1.00 0.00 C ATOM 436 CG GLN A 32 1.727 3.664 4.897 1.00 0.00 C ATOM 437 CD GLN A 32 1.736 3.452 3.396 1.00 0.00 C ATOM 438 OE1 GLN A 32 0.911 4.012 2.674 1.00 0.00 O ATOM 439 NE2 GLN A 32 2.672 2.641 2.918 1.00 0.00 N ATOM 0 H GLN A 32 0.374 5.105 7.048 1.00 0.00 H new ATOM 0 HA GLN A 32 2.962 4.331 7.128 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.322 5.761 5.031 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.001 5.373 4.709 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.408 2.953 5.364 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.730 3.453 5.284 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.336 2.198 3.553 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.727 2.461 1.916 1.00 0.00 H new ATOM 448 N ARG A 33 2.786 7.553 7.382 1.00 0.00 N ATOM 449 CA ARG A 33 3.554 8.769 7.620 1.00 0.00 C ATOM 450 C ARG A 33 4.730 8.496 8.553 1.00 0.00 C ATOM 451 O ARG A 33 5.838 8.984 8.330 1.00 0.00 O ATOM 452 CB ARG A 33 2.657 9.856 8.217 1.00 0.00 C ATOM 453 CG ARG A 33 2.383 9.672 9.700 1.00 0.00 C ATOM 454 CD ARG A 33 1.632 10.860 10.279 1.00 0.00 C ATOM 455 NE ARG A 33 2.427 12.085 10.236 1.00 0.00 N ATOM 456 CZ ARG A 33 2.195 13.139 11.009 1.00 0.00 C ATOM 457 NH1 ARG A 33 1.197 13.119 11.882 1.00 0.00 N ATOM 458 NH2 ARG A 33 2.963 14.217 10.911 1.00 0.00 N ATOM 0 H ARG A 33 1.783 7.651 7.538 1.00 0.00 H new ATOM 0 HA ARG A 33 3.945 9.115 6.663 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.125 10.828 8.060 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.709 9.868 7.680 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.802 8.763 9.854 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.325 9.542 10.232 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.706 11.009 9.723 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.353 10.645 11.311 1.00 0.00 H new ATOM 0 HE ARG A 33 3.203 12.133 9.576 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.605 12.292 11.961 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.021 13.930 12.475 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.732 14.236 10.241 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.784 15.026 11.505 1.00 0.00 H new ATOM 472 N ILE A 34 4.480 7.714 9.598 1.00 0.00 N ATOM 473 CA ILE A 34 5.518 7.375 10.564 1.00 0.00 C ATOM 474 C ILE A 34 6.755 6.818 9.868 1.00 0.00 C ATOM 475 O ILE A 34 7.847 6.804 10.437 1.00 0.00 O ATOM 476 CB ILE A 34 5.015 6.347 11.594 1.00 0.00 C ATOM 477 CG1 ILE A 34 4.741 5.004 10.914 1.00 0.00 C ATOM 478 CG2 ILE A 34 3.762 6.862 12.287 1.00 0.00 C ATOM 479 CD1 ILE A 34 4.941 3.814 11.826 1.00 0.00 C ATOM 0 H ILE A 34 3.568 7.303 9.797 1.00 0.00 H new ATOM 0 HA ILE A 34 5.780 8.297 11.083 1.00 0.00 H new ATOM 0 HB ILE A 34 5.789 6.200 12.347 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.717 4.997 10.540 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.397 4.903 10.049 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.418 6.125 13.012 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.988 7.797 12.800 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.981 7.034 11.546 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.729 2.896 11.278 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.972 3.796 12.180 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.266 3.891 12.678 1.00 0.00 H new ATOM 491 N HIS A 35 6.577 6.360 8.633 1.00 0.00 N ATOM 492 CA HIS A 35 7.681 5.803 7.858 1.00 0.00 C ATOM 493 C HIS A 35 8.233 6.835 6.880 1.00 0.00 C ATOM 494 O HIS A 35 9.432 6.861 6.601 1.00 0.00 O ATOM 495 CB HIS A 35 7.220 4.558 7.098 1.00 0.00 C ATOM 496 CG HIS A 35 6.696 3.473 7.987 1.00 0.00 C ATOM 497 ND1 HIS A 35 7.483 2.801 8.899 1.00 0.00 N ATOM 498 CD2 HIS A 35 5.455 2.946 8.102 1.00 0.00 C ATOM 499 CE1 HIS A 35 6.749 1.906 9.535 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.514 1.973 9.070 1.00 0.00 N ATOM 0 H HIS A 35 5.680 6.363 8.147 1.00 0.00 H new ATOM 0 HA HIS A 35 8.475 5.524 8.551 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.443 4.842 6.389 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.055 4.168 6.516 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.581 3.236 7.538 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.099 1.234 10.304 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.732 1.396 9.379 1.00 0.00 H new